data_r4px6sf
# 
_audit.revision_id    1_0
_audit.creation_date  2014-04-23
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4px6 
_cell.length_a      39.8890 
_cell.length_b      85.1610 
_cell.length_c      88.9610 
_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   1.00000 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.600 
_diffrn_reflns.pdbx_d_res_low    61.517 
_diffrn_reflns.limit_h_max       24 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       53 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       55 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            40805 
_diffrn_reflns.pdbx_number_obs   39865 
# 
_entry.id   4px6 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4px6 
_symmetry.space_group_name_H-M   'P 21 21 21' 
_symmetry.Int_Tables_number      19 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 '-X+1/2,  -Y,  Z+1/2' 
3 'X+1/2,  -Y+1/2,  -Z' 
4 '-X,  Y+1/2,  -Z+1/2' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1    0    0    2 o   1.7004   1.2694  -1.0319   0.3253  -1.0319   0.3253  -1.0319   0.3253   1.7004   1.2694   1.7004   1.2694 0.000000 0.000000 
1 1 1    0    0    4 o  204.579   2.0524  418.750   8.3927  414.670   11.759  422.986   11.982  203.563   2.8896  205.594   2.9154 0.000000 0.000000 
1 1 1    0    0    6 o  617.592   5.9661  3818.20   73.662  3817.85  104.189  3818.55  104.159  617.564   8.4390  617.620   8.4358 0.000000 0.000000 
1 1 1    0    0    8 o  588.630   5.7093  3467.32   67.175  3500.97   95.957  3434.98   94.072  591.429   8.1157  585.831   8.0323 0.000000 0.000000 
1 1 1    0    0   10 o   62.694   1.8101   39.514   2.2594   37.410   3.1817   41.655   3.2089   60.994   2.6186   64.394   2.4998 0.000000 0.000000 
1 1 1    0    0   12 o  101.840   1.7681  103.911   3.5963  104.599   5.0785  103.219   5.0934  102.180   2.4884  101.500   2.5125 0.000000 0.000000 
1 1 1    0    0   14 o  192.333   2.2481  370.214   8.6415  366.240   12.123  374.319   12.321  191.283   3.1708  193.382   3.1877 0.000000 0.000000 
1 1 1    0    0   16 o   13.734   5.6596   1.9435   2.6831  -0.0398   3.8739   3.7721   3.7198   11.336   7.3653   16.132   8.5952 0.000000 0.000000 
1 1 1    0    0   18 o  529.533   5.2337  2803.99   55.365  2736.58   76.556  2877.90   80.163  522.870   7.3240  536.197   7.4784 0.000000 0.000000 
1 1 1    0    0   20 o  442.851   4.4802  1962.52   39.656  1980.40   56.695  1945.39   55.489  444.824   6.3756  440.877   6.2959 0.000000 0.000000 
1 1 1    0    0   22 o  293.477   3.2599  860.367   19.102  828.116   26.251  896.658   27.847  287.642   4.5657  299.313   4.6543 0.000000 0.000000 
1 1 1    0    0   24 o  348.112   3.7865  1212.85   26.347  1200.97   37.033  1225.02   37.493  346.385   5.3485  349.839   5.3615 0.000000 0.000000 
1 1 1    0    0   26 o   78.469   6.3078   62.785   9.7743   62.785   9.7743   62.785   9.7743   78.469   6.3078   78.469   6.3078 0.000000 0.000000 
1 1 1    0    0   28 o  323.120   3.6061  1043.78   23.259  1072.41   33.970  1018.51   31.912  327.281   5.1927  318.958   5.0052 0.000000 0.000000 
1 1 1    0    0   30 o  507.348   5.1571  2576.82   52.277  2517.45   72.516  2641.07   75.433  501.272   7.2366  513.425   7.3494 0.000000 0.000000 
1 1 1    0    0   32 o   98.152   3.4558   97.357   6.7304   92.559   9.7064  101.799   9.3405   95.765   5.0983  100.539   4.6668 0.000000 0.000000 
1 1 1    0    0   34 o   28.303   8.9637   11.540   5.4794   14.062   7.9303   9.2362   7.5797   31.691   12.843   24.916   12.508 0.000000 0.000000 
1 1 1    0    0   36 o   16.665   7.5585   0.7577   5.5502  -1.2352   8.4407   2.2758   7.3668   15.988   10.576   17.342   10.802 0.000000 0.000000 
1 1 1    0    0   38 o  225.339   3.1704  509.337   14.265  499.935   20.461  518.229   19.897  223.299   4.5858  227.379   4.3789 0.000000 0.000000 
1 1 1    0    0   40 o  151.383   3.2055  230.256   9.6764  228.721   13.975  231.670   13.411  150.881   4.6409  151.886   4.4231 0.000000 0.000000 
1 1 1    0    0   42 o   23.706   9.1622   7.8720   6.2911   4.9431   8.9999   10.671   8.7975   20.803   12.442   26.610   13.453 0.000000 0.000000 
1 1 1    0    0   44 o   81.133   4.6437   68.479   7.3051   56.496   10.554   79.500   10.121   73.857   7.2739   88.408   5.7747 0.000000 0.000000 
1 1 1    0    0   46 o   20.574   8.6649   5.1229   6.1632   4.0309   9.0127   6.0821   8.4470   19.853   12.152   21.294   12.355 0.000000 0.000000 
1 1 1    0    0   48 o   16.846   7.7004   0.6959   5.9561  -1.8270   9.0885   2.5950   7.8854   15.982   10.689   17.710   11.087 0.000000 0.000000 
1 1 1    0    0   50 o   17.678   7.7400   1.6015   5.7674  -4.4577   8.5182   6.7304   7.8370   14.058   9.6873   21.298   12.074 0.000000 0.000000 
1 1 1    0    0   52 o   18.601   8.3033   2.9193   6.3706   5.0238   9.5542   1.2346   8.5484   20.265   12.458   16.938   10.980 0.000000 0.000000 
1 1 1    0    0   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    2 o  227.812   2.2261  519.218   10.140  519.218   10.140  519.218   10.140  227.812   2.2261  227.812   2.2261 0.000000 0.000000 
1 1 1    0    1    3 o  192.012   1.3563  368.466   5.2028  377.347   7.5464  360.421   7.1829  194.215   1.9432  189.810   1.8925 0.000000 0.000000 
1 1 1    0    1    4 o   30.493   0.8659   9.3058   0.5241   8.9507   0.7050   9.7445   0.7837   29.847   1.1851   31.139   1.2628 0.000000 0.000000 
1 1 1    0    1    5 o  111.515   0.9280  124.364   2.0687  126.638   2.9633  122.202   2.8892  112.509   1.3173  110.520   1.3075 0.000000 0.000000 
1 1 1    0    1    6 o  616.622   4.2115  3800.34   51.877  3908.31   75.402  3703.29   71.486  624.924   6.0341  608.320   5.8769 0.000000 0.000000 
1 1 1    0    1    7 o  281.049   1.9863  790.044   11.161  798.382   15.946  782.037   15.627  282.502   2.8228  279.595   2.7952 0.000000 0.000000 
1 1 1    0    1    8 o  351.195   2.4550  1233.69   17.237  1245.42   24.611  1222.40   24.150  352.833   3.4884  349.557   3.4552 0.000000 0.000000 
1 1 1    0    1    9 o  537.381   4.5355  2877.14   45.644  2927.07   80.405  2853.40   55.443  540.732   7.4380  534.029   5.1921 0.000000 0.000000 
1 1 1    0    1   10 f  242.062   1.7901  586.161   8.6641  583.653   12.225  588.692   12.281  241.541   2.5313  242.582   2.5319 0.000000 0.000000 
1 1 1    0    1   11 o  264.950   2.3674  704.208   11.902  708.120   14.700  696.763   20.279  266.048   2.7633  263.852   3.8447 0.000000 0.000000 
1 1 1    0    1   12 o  105.170   1.5686  112.039   3.1031  114.671   3.8195  106.930   5.3224  107.036   1.7853  103.304   2.5796 0.000000 0.000000 
1 1 1    0    1   13 o  622.901   4.2903  3884.47   53.437  3889.29   75.655  3879.68   75.488  623.286   6.0703  622.516   6.0644 0.000000 0.000000 
1 1 1    0    1   14 o  206.231   1.6546  425.535   6.8227  425.109   9.6538  425.960   9.6437  206.128   2.3424  206.334   2.3376 0.000000 0.000000 
1 1 1    0    1   15 o  620.675   5.2662  3845.65   61.252  3898.41  107.659  3820.40   74.482  623.620   8.6355  617.729   6.0300 0.000000 0.000000 
1 1 1    0    1   16 o  152.193   1.4816  231.594   4.5051  236.738   6.5133  226.876   6.2379  153.812   2.1182  150.574   2.0722 0.000000 0.000000 
1 1 1    0    1   17 o  487.464   3.4175  2376.82   33.298  2412.72   47.884  2343.22   46.336  491.023   4.8770  483.904   4.7888 0.000000 0.000000 
1 1 1    0    1   18 o  389.510   2.7959  1517.99   21.776  1515.39   30.830  1520.58   30.761  389.177   3.9619  389.844   3.9462 0.000000 0.000000 
1 1 1    0    1   19 o  443.073   3.8476  1978.99   32.430  1917.97   54.667  2012.12   40.284  437.703   6.2476  448.442   4.4926 0.000000 0.000000 
1 1 1    0    1   20 o  110.710   2.3226  120.259   4.6396  129.079   8.8144  116.879   5.4567  113.402   3.8964  108.018   2.5289 0.000000 0.000000 
1 1 1    0    1   21 o  272.856   2.6580  751.462   13.946  769.369   17.588  721.139   22.887  277.303   3.1721  268.409   4.2658 0.000000 0.000000 
1 1 1    0    1   22 o   74.594   3.1399   56.053   4.5201   55.430   5.7431   57.066   7.3274   74.139   3.8960   75.049   4.9251 0.000000 0.000000 
1 1 1    0    1   23 o  171.079   2.4418  294.464   7.7677  289.329   13.730  296.882   9.4202  169.931   4.0450  172.227   2.7364 0.000000 0.000000 
1 1 1    0    1   24 o  298.981   2.9922  882.389   16.603  862.363   19.942  927.631   29.974  293.573   3.3974  304.390   4.9265 0.000000 0.000000 
1 1 1    0    1   25 o   21.635   8.0368   6.8213   4.5876   5.7516   6.6205   7.8092   6.3627   20.312   11.260   22.957   11.471 0.000000 0.000000 
1 1 1    0    1   26 o   88.361   2.8285   78.180   4.9606   83.550   7.3867   73.769   6.6949   91.117   4.0709   85.605   3.9281 0.000000 0.000000 
1 1 1    0    1   27 o  171.874   2.0772  295.465   7.1302  302.552   10.327  289.008   9.8565  173.842   2.9723  169.907   2.9025 0.000000 0.000000 
1 1 1    0    1   28 o  300.211   2.9997  898.212   16.755  913.604   29.872  891.147   20.238  302.016   4.9483  298.406   3.3921 0.000000 0.000000 
1 1 1    0    1   29 o  246.550   2.7086  615.990   12.666  584.891   21.355  632.865   15.731  241.636   4.4222  251.464   3.1290 0.000000 0.000000 
1 1 1    0    1   30 o  262.152   2.2510  687.746   11.792  691.668   16.980  684.093   16.388  262.870   3.2308  261.434   3.1352 0.000000 0.000000 
1 1 1    0    1   31 f  277.923   2.8667  767.765   14.955  756.903   18.182  790.478   26.292  274.977   3.3072  280.869   4.6834 0.000000 0.000000 
1 1 1    0    1   32 o   21.986   7.1865   6.5228   3.9043   10.787   5.6603   2.6526   5.3924   28.114   10.733   15.858   9.5600 0.000000 0.000000 
1 1 1    0    1   33 o   13.074   5.9514  -1.3252   3.7906  -6.2093   5.4927   3.1159   5.2377   9.9210   7.0532   16.228   9.5879 0.000000 0.000000 
1 1 1    0    1   34 o   97.805   2.4117   96.299   4.6947   90.700   6.7158  101.650   6.5653   94.990   3.5458  100.619   3.2700 0.000000 0.000000 
1 1 1    0    1   35 o   16.995   6.9905   3.6280   3.8465   4.1602   5.5293   3.1289   5.3545   17.665   10.095   16.325   9.6721 0.000000 0.000000 
1 1 1    0    1   36 o   91.115   2.6254   83.597   4.7471   82.969   7.0256   84.125   6.4395   90.770   3.8853   91.459   3.5319 0.000000 0.000000 
1 1 1    0    1   37 o   15.641   7.0309   1.2854   4.5542  -2.0902   8.4034   2.6892   5.4190   15.402   10.296   15.879   9.5779 0.000000 0.000000 
1 1 1    0    1   38 f  258.776   2.8992  669.183   13.914  678.120   24.921  665.135   16.772  259.888   4.7982  257.664   3.2557 0.000000 0.000000 
1 1 1    0    1   39 o   26.442   8.6013   10.541   5.0525   11.700   6.3228   8.4942   8.4038   28.955   11.414   23.928   12.870 0.000000 0.000000 
1 1 1    0    1   40 o   69.848   4.3299   50.257   5.6048   50.349   6.8712   50.075   9.6890   70.297   4.9364   69.400   7.1150 0.000000 0.000000 
1 1 1    0    1   41 o  236.592   2.3355  560.823   11.035  566.426   16.017  555.760   15.224  237.706   3.3706  235.479   3.2339 0.000000 0.000000 
1 1 1    0    1   42 o  133.417   2.3806  178.876   6.3373  176.202   9.1206  181.373   8.8119  132.436   3.4486  134.398   3.2826 0.000000 0.000000 
1 1 1    0    1   43 f  187.821   2.2843  353.859   8.5662  356.419   12.424  351.539   11.827  188.455   3.2984  187.186   3.1612 0.000000 0.000000 
1 1 1    0    1   44 o   62.241   4.0960   40.414   4.9646   36.707   7.2989   43.607   6.7725   59.311   6.2779   65.171   5.2629 0.000000 0.000000 
1 1 1    0    1   45 o   73.236   4.4026   58.179   5.8615   47.637   9.8436   63.970   7.2960   67.183   7.4871   79.289   4.6339 0.000000 0.000000 
1 1 1    0    1   46 o   18.315   7.7042   4.0241   5.0985  -2.0989   9.5727   6.4487   6.0239   16.184   10.865   20.447   10.926 0.000000 0.000000 
1 1 1    0    1   47 o   12.267   6.1179  -6.0201   5.1248  -6.4687   6.3853  -5.2079   8.5912   10.795   7.6592   13.738   9.5420 0.000000 0.000000 
1 1 1    0    1   48 o   24.318   8.2539   9.6776   5.2482   12.883   6.5339   3.8481   8.8108   29.774   11.571   18.861   11.773 0.000000 0.000000 
1 1 1    0    1   49 o   54.996   4.2735   32.275   4.5836   30.936   6.6663   33.476   6.3125   53.695   6.3573   56.297   5.7128 0.000000 0.000000 
1 1 1    0    1   50 o   40.093   6.4136   20.262   4.3572   13.637   6.3481   26.164   5.9915   30.986   11.200   49.201   6.2520 0.000000 0.000000 
1 1 1    0    1   51 o   23.191   8.0769   8.9307   4.4382   10.582   6.6512   7.6052   5.9588   25.186   11.838   21.195   10.991 0.000000 0.000000 
1 1 1    0    1   52 o   17.984   7.9190   4.2194   5.2775   5.5350   9.3445   3.6032   6.3951   19.476   12.145   16.492   10.166 0.000000 0.000000 
1 1 1    0    1   53 o   15.271   9.8247   2.2603   6.6510   2.2603   6.6510   2.2603   6.6510   15.271   9.8247   15.271   9.8247 0.000000 0.000000 
1 1 1    0    1   54 o   13.417   9.5395  -7.1689   10.052  -7.1689   10.052  -7.1689   10.052   13.417   9.5395   13.417   9.5395 0.000000 0.000000 
1 1 1    0    1   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    0 o   3.5272   2.1095   0.1358   0.2587   0.1358   0.2587   0.1358   0.2587   3.5272   2.1095   3.5272   2.1095 0.000000 0.000000 
1 1 1    0    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    2 o  817.976   5.5689  6704.68   91.083  6732.57  129.355  6677.26  128.273  819.660   7.8924  816.292   7.8587 0.000000 0.000000 
1 1 1    0    2    3 o   35.232   0.6947   12.467   0.4876   12.923   0.6757   11.971   0.7044   35.911   0.9422   34.553   1.0212 0.000000 0.000000 
1 1 1    0    2    4 o  277.805   1.9313  772.080   10.728  769.491   15.124  774.703   15.220  277.336   2.7273  278.274   2.7353 0.000000 0.000000 
1 1 1    0    2    5 o  293.220   2.0421  860.076   11.973  866.018   17.043  854.288   16.823  294.220   2.8970  292.220   2.8790 0.000000 0.000000 
1 1 1    0    2    6 o  100.268   1.1036  100.322   2.1175   99.615   2.6332  101.618   3.5621   99.780   1.3200  100.757   1.7689 0.000000 0.000000 
1 1 1    0    2    7 o  220.058   1.9861  480.051   8.1092  472.702   9.7534  496.505   14.594  217.376   2.2440  222.739   3.2776 0.000000 0.000000 
1 1 1    0    2    8 o  413.982   3.5302  1690.12   27.020  1779.89   49.152  1651.23   32.346  421.699   5.8304  406.265   3.9818 0.000000 0.000000 
1 1 1    0    2    9 o  434.696   3.0149  1890.47   26.205  1892.41   37.102  1888.54   37.018  434.919   4.2663  434.474   4.2610 0.000000 0.000000 
1 1 1    0    2   10 o  119.486   1.4831  143.600   3.3113  140.947   5.8005  144.882   4.0330  118.642   2.4469  120.330   1.6765 0.000000 0.000000 
1 1 1    0    2   11 o  401.228   2.8080  1610.49   22.527  1595.62   31.618  1625.82   32.102  399.347   3.9596  403.109   3.9827 0.000000 0.000000 
1 1 1    0    2   12 o  273.208   2.4696  750.963   12.786  759.703   15.796  734.350   21.777  275.560   2.8668  270.856   4.0221 0.000000 0.000000 
1 1 1    0    2   13 o  119.322   1.7917  142.572   4.2703  143.397   6.1208  141.789   5.9605  119.657   2.5603  118.987   2.5072 0.000000 0.000000 
1 1 1    0    2   14 f  134.663   1.3743  181.462   3.6992  180.912   5.1916  182.029   5.2722  134.456   1.9315  134.869   1.9555 0.000000 0.000000 
1 1 1    0    2   15 o   10.444   4.3788   0.4864   1.7523  -1.6031   2.4667   2.6154   2.4899   7.4966   5.1816   13.391   7.0604 0.000000 0.000000 
1 1 1    0    2   16 o  230.483   1.8208  531.350   8.3899  520.949   11.757  542.143   11.976  228.184   2.5769  232.781   2.5731 0.000000 0.000000 
1 1 1    0    2   17 o   17.535   5.4576   4.3800   2.0350   5.3758   2.9555   3.4824   2.8061   19.729   7.8101   15.340   7.6251 0.000000 0.000000 
1 1 1    0    2   18 o  323.997   3.3702  1050.25   21.833  1050.25   21.833  1050.25   21.833  323.997   3.3702  323.997   3.3702 0.000000 0.000000 
1 1 1    0    2   19 f  253.713   2.0299  643.778   10.291  650.448   14.849  637.614   14.276  254.975   2.9127  252.450   2.8282 0.000000 0.000000 
1 1 1    0    2   20 o   22.793   7.1343   6.5302   3.3702   10.952   5.9024   4.3912   4.1053   28.257   11.002   17.329   9.0856 0.000000 0.000000 
1 1 1    0    2   21 o  652.001   4.5316  4254.46   59.079  4253.97   83.580  4254.94   83.522  651.964   6.4112  652.039   6.4061 0.000000 0.000000 
1 1 1    0    2   22 o  109.783   2.5237  122.759   5.2942  127.749   6.6749  114.297   8.6929  112.903   2.9605  106.663   4.0880 0.000000 0.000000 
1 1 1    0    2   23 o  435.391   3.1548  1896.68   27.462  1908.11   39.159  1885.61   38.523  436.681   4.4848  434.101   4.4381 0.000000 0.000000 
1 1 1    0    2   24 f  389.669   2.8966  1519.33   22.567  1520.64   32.095  1518.05   31.738  389.833   4.1175  389.504   4.0752 0.000000 0.000000 
1 1 1    0    2   25 o  147.967   2.5915  218.202   7.0854  222.532   12.777  216.278   8.5146  148.966   4.2963  146.968   2.8993 0.000000 0.000000 
1 1 1    0    2   26 o  422.189   3.1042  1783.78   26.204  1769.96   37.014  1797.66   37.104  420.549   4.4018  423.829   4.3782 0.000000 0.000000 
1 1 1    0    2   27 o  332.707   2.6082  1107.88   17.349  1099.16   24.628  1116.46   24.444  331.405   3.7167  334.008   3.6602 0.000000 0.000000 
1 1 1    0    2   28 o  196.632   2.5197  390.549   9.2737  377.494   16.125  397.000   11.336  194.103   4.1581  199.161   2.8472 0.000000 0.000000 
1 1 1    0    2   29 o  115.619   2.6391  133.066   5.8796  130.049   7.3709  138.343   9.7491  113.879   3.2421  117.360   4.1650 0.000000 0.000000 
1 1 1    0    2   30 o   85.808   3.1536   72.646   5.2583   67.102   6.6559   81.852   8.5767   81.575   4.1017   90.042   4.7912 0.000000 0.000000 
1 1 1    0    2   31 o  261.043   2.2677  681.872   11.832  691.510   16.995  672.808   16.481  262.831   3.2342  259.255   3.1797 0.000000 0.000000 
1 1 1    0    2   32 o   42.256   4.9759   19.483   3.8233   17.672   5.6267   21.037   5.2111   39.868   7.9352   44.643   6.0059 0.000000 0.000000 
1 1 1    0    2   33 o   34.474   6.4551   14.193   3.8678   17.390   5.6447   11.364   5.3104   39.388   8.1093   29.561   10.046 0.000000 0.000000 
1 1 1    0    2   34 o   13.989   6.2129   0.1041   3.8179  -3.9866   5.5769   3.7122   5.2376   11.055   7.6789   16.923   9.7691 0.000000 0.000000 
1 1 1    0    2   35 o   56.685   3.6438   33.242   4.0312   29.347   5.7949   36.895   5.6113   53.244   5.5495   60.126   4.7236 0.000000 0.000000 
1 1 1    0    2   36 o  105.341   2.3913  111.415   5.0167  111.770   7.3337  111.104   6.8776  105.485   3.4845  105.196   3.2759 0.000000 0.000000 
1 1 1    0    2   37 o  120.654   2.8943  149.697   6.5009  136.755   11.190  156.291   7.9871  116.488   4.8209  124.819   3.2041 0.000000 0.000000 
1 1 1    0    2   38 o  172.488   2.7319  296.294   8.6053  304.086   15.873  293.051   10.241  173.966   4.5690  171.009   2.9963 0.000000 0.000000 
1 1 1    0    2   39 o   53.659   5.8055   32.485   5.2553   36.448   6.6779   26.037   8.5177   59.421   5.7167   47.898   10.106 0.000000 0.000000 
1 1 1    0    2   40 o   24.600   7.2330   8.0012   5.2314   15.475   6.5344  -5.3415   8.7307   35.091   10.686   14.110   9.7511 0.000000 0.000000 
1 1 1    0    2   41 o   89.468   2.9940   80.926   5.3221   78.614   7.6900   83.052   7.3731   88.202   4.3823   90.735   4.0807 0.000000 0.000000 
1 1 1    0    2   42 o   81.292   3.1574   66.937   5.0984   67.709   7.3435   66.219   7.0839   81.734   4.5213   80.849   4.4085 0.000000 0.000000 
1 1 1    0    2   43 f   84.772   3.1145   72.704   5.2472   76.116   7.5523   69.520   7.2955   86.714   4.3784   82.829   4.4307 0.000000 0.000000 
1 1 1    0    2   44 o   35.580   7.5785   16.011   4.6974   15.102   6.7713   16.854   6.5219   33.992   11.244   37.168   10.164 0.000000 0.000000 
1 1 1    0    2   45 o   22.086   8.5231   7.3467   5.1570   6.7916   8.8744   7.6297   6.3367   21.944   12.694   22.227   11.377 0.000000 0.000000 
1 1 1    0    2   46 o   19.704   7.5450   5.4033   4.3410   8.5990   6.2730   2.4668   6.0133   23.498   11.446   15.911   9.8333 0.000000 0.000000 
1 1 1    0    2   47 o   36.945   8.6349   17.215   5.4409   14.551   6.6662   22.531   9.4169   32.720   11.320   41.171   13.042 0.000000 0.000000 
1 1 1    0    2   48 o   75.016   4.2885   58.817   5.8668   58.898   7.0853   58.639   10.464   75.734   4.7154   74.298   7.1644 0.000000 0.000000 
1 1 1    0    2   49 o   27.668   8.0164   11.546   4.4381   9.8521   6.3341   13.180   6.2202   24.824   11.558   30.511   11.111 0.000000 0.000000 
1 1 1    0    2   50 o   12.131   5.8629  -2.3164   4.2521  -3.2755   6.3073  -1.5174   5.7570   11.954   8.2701   12.308   8.3127 0.000000 0.000000 
1 1 1    0    2   51 o   12.246   5.9224  -2.2071   4.3288  -1.1564   6.3049  -3.1440   5.9539   12.993   8.7518   11.498   7.9816 0.000000 0.000000 
1 1 1    0    2   52 o   23.281   8.2598   9.7983   5.3433   3.4949   9.7927   12.471   6.3760   18.319   11.832   28.243   11.528 0.000000 0.000000 
1 1 1    0    2   53 o   17.290   7.4156   3.6331   5.3763  -5.2997   9.3499   8.0454   6.5713   13.572   9.5380   21.008   11.357 0.000000 0.000000 
1 1 1    0    2   54 o   13.680   9.6100  -5.0111   9.4709  -5.0111   9.4709  -5.0111   9.4709   13.680   9.6100   13.680   9.6100 0.000000 0.000000 
1 1 1    0    2   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    1 o  324.031   2.2310  1050.54   14.455  1051.85   20.468  1049.22   20.418  324.234   3.1570  323.828   3.1533 0.000000 0.000000 
1 1 1    0    3    2 o  396.370   2.7202  1571.85   21.557  1587.05   30.785  1557.23   30.195  398.250   3.8658  394.491   3.8279 0.000000 0.000000 
1 1 1    0    3    3 o  144.955   1.0856  210.199   3.1465  211.401   4.4573  209.005   4.4424  145.368   1.5335  144.542   1.5371 0.000000 0.000000 
1 1 1    0    3    4 o  134.182   1.3074  177.789   3.2238  186.157   5.9195  174.260   3.8438  136.382   2.1714  131.981   1.4566 0.000000 0.000000 
1 1 1    0    3    5 o   47.989   0.8835   23.084   0.8464   23.535   1.1903   22.623   1.2037   48.465   1.2298   47.512   1.2687 0.000000 0.000000 
1 1 1    0    3    6 o   47.101   1.0058   22.247   0.9455   22.327   1.3305   22.166   1.3440   47.187   1.4126   47.014   1.4323 0.000000 0.000000 
1 1 1    0    3    7 o  305.625   2.1492  934.156   13.131  921.979   18.337  946.971   18.812  303.582   3.0208  307.669   3.0579 0.000000 0.000000 
1 1 1    0    3    8 o  300.451   2.5897  903.946   14.725  900.978   25.277  905.470   18.116  300.050   4.2140  300.853   3.0114 0.000000 0.000000 
1 1 1    0    3    9 f  126.160   1.1611  159.243   2.9285  158.370   4.1250  160.131   4.1584  125.812   1.6400  126.509   1.6441 0.000000 0.000000 
1 1 1    0    3   10 o  309.221   3.1206  956.231   19.273  973.904   27.948  940.205   26.613  311.941   4.4818  306.502   4.3434 0.000000 0.000000 
1 1 1    0    3   11 o  268.551   1.9655  721.448   10.553  726.828   15.034  716.222   14.818  269.538   2.7896  267.564   2.7696 0.000000 0.000000 
1 1 1    0    3   12 o  120.042   1.2681  144.115   3.0420  149.017   4.3620  139.474   4.2445  122.029   1.7882  118.054   1.7986 0.000000 0.000000 
1 1 1    0    3   13 o  626.690   4.3162  3929.08   54.056  4015.33   78.064  3849.64   74.925  633.286   6.1647  620.093   6.0427 0.000000 0.000000 
1 1 1    0    3   14 o  294.372   2.1621  867.040   12.726  865.718   18.008  868.360   17.988  294.148   3.0618  294.597   3.0536 0.000000 0.000000 
1 1 1    0    3   15 o   94.510   1.8469   91.140   3.2700   94.412   4.0266   84.802   5.6041   97.094   2.0756   91.926   3.0555 0.000000 0.000000 
1 1 1    0    3   16 o  253.511   1.9502  642.705   9.8814  653.187   14.213  632.899   13.747  255.510   2.7821  251.512   2.7336 0.000000 0.000000 
1 1 1    0    3   17 o   72.686   1.7461   52.969   2.5304   54.470   3.6568   51.590   3.5050   73.675   2.4879   71.697   2.4506 0.000000 0.000000 
1 1 1    0    3   18 o  467.013   4.0138  2199.64   35.752  2126.48   59.892  2240.14   44.562  460.867   6.5007  473.159   4.7100 0.000000 0.000000 
1 1 1    0    3   19 o  104.822   1.7167  110.030   3.5914  110.764   5.1992  109.361   4.9667  105.153   2.4753  104.491   2.3794 0.000000 0.000000 
1 1 1    0    3   20 o  663.792   6.5140  4411.09   86.412  4332.61  120.298  4494.76  124.206  657.699   9.1493  669.886   9.2747 0.000000 0.000000 
1 1 1    0    3   21 o   25.425   6.8021   9.4036   3.7392   12.356   4.7438   4.5605   6.0761   32.261   8.5304   18.589   10.597 0.000000 0.000000 
1 1 1    0    3   22 o  217.686   1.9784  473.946   8.6066  481.026   12.387  467.339   11.967  219.257   2.8258  216.116   2.7697 0.000000 0.000000 
1 1 1    0    3   23 o  273.960   2.2401  750.999   12.268  748.965   17.503  752.963   17.200  273.594   3.1997  274.327   3.1359 0.000000 0.000000 
1 1 1    0    3   24 o  330.010   2.5598  1089.37   16.885  1102.08   24.237  1077.38   23.538  331.879   3.6525  328.141   3.5875 0.000000 0.000000 
1 1 1    0    3   25 o  256.646   2.2340  657.141   11.431  684.026   16.930  634.612   15.497  261.455   3.2387  251.838   3.0779 0.000000 0.000000 
1 1 1    0    3   26 o  195.759   2.0832  383.620   8.1333  382.575   11.904  384.534   11.138  195.503   3.0462  196.015   2.8425 0.000000 0.000000 
1 1 1    0    3   27 o   32.828   6.9885   16.115   4.9054   4.4022   8.6817   21.608   5.9453   20.246   12.170   45.409   6.8737 0.000000 0.000000 
1 1 1    0    3   28 o   45.271   5.2321   22.074   4.2857   26.649   6.2581   18.033   5.8813   50.414   6.3717   40.127   8.3007 0.000000 0.000000 
1 1 1    0    3   29 o  209.016   2.0849  437.319   8.7108  434.781   12.396  439.796   12.243  208.415   2.9752  209.618   2.9216 0.000000 0.000000 
1 1 1    0    3   30 o   14.857   6.8485  -0.3947   4.4949   1.6536   7.7273  -1.4422   5.5259   17.205   10.851   12.509   8.3586 0.000000 0.000000 
1 1 1    0    3   31 o   82.494   3.8154   69.343   6.2090   63.586   8.9398   74.708   8.6300   79.058   5.7138   85.930   5.0580 0.000000 0.000000 
1 1 1    0    3   32 o  157.426   2.5418  247.451   7.4698  245.714   9.0582  251.142   13.206  156.631   2.8938  158.221   4.1797 0.000000 0.000000 
1 1 1    0    3   33 o  161.371   2.0270  260.857   6.5362  257.816   9.2904  263.836   9.1975  160.436   2.8975  162.306   2.8353 0.000000 0.000000 
1 1 1    0    3   34 o   42.647   5.1218   19.773   3.8361   25.595   5.6486   14.788   5.2262   49.516   5.8406   35.777   8.4154 0.000000 0.000000 
1 1 1    0    3   35 o  204.835   2.1136  420.032   8.6437  423.700   12.570  416.741   11.905  205.676   3.0573  203.993   2.9193 0.000000 0.000000 
1 1 1    0    3   36 o   17.524   7.3164  -0.5750   4.4877   9.1693   7.9241  -5.1761   5.4451   24.744   12.709   10.304   7.2521 0.000000 0.000000 
1 1 1    0    3   37 o  142.966   2.1775  204.693   6.2047  207.874   9.1261  201.958   8.4612  143.988   3.1725  141.944   2.9834 0.000000 0.000000 
1 1 1    0    3   38 o  121.731   2.8745  146.936   6.6890  142.055   8.2801  156.103   11.349  118.940   3.4874  124.522   4.5704 0.000000 0.000000 
1 1 1    0    3   39 o  152.548   2.8007  236.119   7.9722  226.938   13.894  240.625   9.7339  150.186   4.6354  154.909   3.1447 0.000000 0.000000 
1 1 1    0    3   40 o   25.473   8.2843   9.6206   4.6020   10.530   6.6630   8.7909   6.3636   26.769   11.874   24.177   11.556 0.000000 0.000000 
1 1 1    0    3   41 o   27.516   8.8914   11.460   5.4004   12.715   6.6730   9.0771   9.1935   30.306   11.674   24.726   13.415 0.000000 0.000000 
1 1 1    0    3   42 o  138.087   2.4018  192.053   6.6044  178.470   9.4555  204.992   9.2286  133.270   3.5531  142.905   3.2326 0.000000 0.000000 
1 1 1    0    3   43 o  103.295   2.7461  107.536   5.6544  107.821   8.0885  107.264   7.9075  103.421   3.9227  103.169   3.8440 0.000000 0.000000 
1 1 1    0    3   44 o   77.947   3.3969   61.253   5.2220   66.948   7.9376   56.907   6.9339   81.111   4.9308   74.783   4.6736 0.000000 0.000000 
1 1 1    0    3   45 o   38.631   6.8201   17.726   4.5709   22.490   6.7765   13.749   6.1916   44.964   8.3507   32.299   10.785 0.000000 0.000000 
1 1 1    0    3   46 o   24.168   8.2284   9.2585   5.1064   12.081   6.3574   4.1269   8.5724   29.055   11.443   19.280   11.827 0.000000 0.000000 
1 1 1    0    3   47 o   57.245   5.3055   35.837   5.4365   32.620   9.0355   37.663   6.8064   54.449   8.9077   60.042   5.7662 0.000000 0.000000 
1 1 1    0    3   48 o   26.272   7.0183   8.9314   4.3408   17.285   6.5562   2.4112   5.7922   37.079   10.236   15.464   9.6046 0.000000 0.000000 
1 1 1    0    3   49 f   23.500   7.9739   8.8964   4.2965   8.4601   6.1181   9.3210   6.0351   22.816   11.273   24.185   11.281 0.000000 0.000000 
1 1 1    0    3   50 o   26.267   7.1865   9.8194   4.4421   3.3866   6.1768   16.710   6.3929   16.492   10.078   36.042   10.248 0.000000 0.000000 
1 1 1    0    3   51 o   18.817   7.5719   5.7027   4.4647   4.0494   6.5724   7.1194   6.0839   17.147   10.439   20.487   10.971 0.000000 0.000000 
1 1 1    0    3   52 o   17.919   7.8880   4.3641   5.2142   4.0828   9.7357   4.4772   6.1745   18.624   11.949   17.214   10.301 0.000000 0.000000 
1 1 1    0    3   53 o   16.690   7.7099  -3.2281   6.8224   9.9027   9.7743 -15.7033   9.5272   22.452   13.172   10.928   8.0160 0.000000 0.000000 
1 1 1    0    3   54 o   16.083   10.787   0.8379   9.3930   0.8379   9.3930   0.8379   9.3930   16.083   10.787   16.083   10.787 0.000000 0.000000 
1 1 1    0    3   55 o   12.964   9.2390  -7.0564   9.5865  -7.0564   9.5865  -7.0564   9.5865   12.964   9.2390   12.964   9.2390 0.000000 0.000000 
1 1 1    0    4    0 o  105.266   1.2268  110.900   2.5812  111.711   3.6594  110.097   3.6415  105.649   1.7329  104.882   1.7371 0.000000 0.000000 
1 1 1    0    4    1 o  501.988   3.4330  2521.82   34.459  2512.54   48.551  2531.23   48.915  501.059   4.8458  502.918   4.8641 0.000000 0.000000 
1 1 1    0    4    2 o  624.566   4.2617  3903.52   53.211  3954.92   76.241  3854.69   74.301  628.571   6.0659  620.561   5.9879 0.000000 0.000000 
1 1 1    0    4    3 o  169.903   1.2582  288.760   4.2744  291.002   6.0776  286.566   6.0127  170.555   1.7821  169.250   1.7767 0.000000 0.000000 
1 1 1    0    4    4 o  316.601   2.2040  1002.72   13.952  996.547   19.604  1009.07   19.861  315.613   3.1063  317.589   3.1275 0.000000 0.000000 
1 1 1    0    4    5 o  399.209   2.7557  1594.43   21.997  1593.55   31.089  1595.31   31.128  399.098   3.8958  399.319   3.8985 0.000000 0.000000 
1 1 1    0    4    6 o  499.972   3.4331  2500.94   34.320  2488.86   48.289  2513.26   48.787  498.753   4.8420  501.191   4.8682 0.000000 0.000000 
1 1 1    0    4    7 f  473.140   3.9846  2237.03   35.513  2249.81   61.676  2230.70   43.436  474.092   6.5074  472.188   4.6004 0.000000 0.000000 
1 1 1    0    4    8 o  340.880   2.3931  1162.34   16.310  1153.47   22.898  1171.48   23.239  339.560   3.3724  342.200   3.3962 0.000000 0.000000 
1 1 1    0    4    9 o  565.807   3.8873  3203.26   43.980  3209.03   62.293  3197.53   62.102  566.314   5.5010  565.299   5.4940 0.000000 0.000000 
1 1 1    0    4   10 o  124.640   1.5284  156.273   3.5473  153.367   6.2550  157.650   4.3068  123.759   2.5295  125.521   1.7163 0.000000 0.000000 
1 1 1    0    4   11 o  186.565   1.5002  348.180   5.5954  345.111   7.8467  351.356   7.9812  185.728   2.1130  187.401   2.1301 0.000000 0.000000 
1 1 1    0    4   12 o  768.693   5.2656  5917.67   80.934  5898.18  114.080  5937.43  114.841  767.420   7.4343  769.966   7.4591 0.000000 0.000000 
1 1 1    0    4   13 o   30.105   4.1333   10.095   1.9224   10.182   2.2507   9.8600   3.6968   31.268   3.6854   28.943   7.3997 0.000000 0.000000 
1 1 1    0    4   14 o  412.273   2.9087  1700.92   23.978  1696.35   33.858  1705.51   33.962  411.718   4.1128  412.828   4.1142 0.000000 0.000000 
1 1 1    0    4   15 o  290.039   2.6472  848.346   14.549  821.505   24.719  862.573   17.996  286.461   4.3168  293.616   3.0653 0.000000 0.000000 
1 1 1    0    4   16 f  281.514   2.1159  792.905   11.910  792.742   16.846  793.068   16.842  281.486   2.9931  281.543   2.9917 0.000000 0.000000 
1 1 1    0    4   17 o  110.534   1.7995  122.677   3.8040  121.365   6.3600  123.408   4.7466  110.045   2.8942  111.023   2.1394 0.000000 0.000000 
1 1 1    0    4   18 o  367.836   2.6683  1353.65   19.625  1345.65   27.610  1361.81   27.899  366.738   3.7652  368.934   3.7819 0.000000 0.000000 
1 1 1    0    4   19 o  415.733   3.6666  1728.78   28.652  1726.95   34.988  1732.51   49.923  415.456   4.2118  416.011   6.0030 0.000000 0.000000 
1 1 1    0    4   20 o   13.617   6.0264   0.7894   3.4755   2.8912   4.4631  -2.4487   5.5396   15.328   8.9417   11.907   8.0819 0.000000 0.000000 
1 1 1    0    4   21 o  168.492   2.5253  284.110   8.5056  284.110   8.5056  284.110   8.5056  168.492   2.5253  168.492   2.5253 0.000000 0.000000 
1 1 1    0    4   22 o  502.575   3.5651  2527.37   35.826  2514.56   50.436  2540.42   50.898  501.289   5.0317  503.860   5.0520 0.000000 0.000000 
1 1 1    0    4   23 o  275.313   2.7962  751.485   14.302  739.600   17.222  777.904   25.676  271.878   3.1681  278.747   4.6084 0.000000 0.000000 
1 1 1    0    4   24 o   14.168   6.4506  -0.5007   4.2447  -3.8584   6.0293   2.7991   5.9770   11.749   8.1141   16.587   10.030 0.000000 0.000000 
1 1 1    0    4   25 o   33.770   7.2707   14.162   4.2793   14.868   6.1629   13.505   5.9466   34.804   10.204   32.735   10.360 0.000000 0.000000 
1 1 1    0    4   26 o  148.659   2.0812  221.086   6.1755  225.651   8.9825  216.994   8.5040  150.111   2.9946  147.207   2.8909 0.000000 0.000000 
1 1 1    0    4   27 o   59.914   4.5682   37.903   4.8931   33.760   8.8046   39.754   5.8857   57.338   7.7959   62.490   4.7641 0.000000 0.000000 
1 1 1    0    4   28 o   97.550   3.0613   97.402   5.5486   91.178   9.6156  100.509   6.7939   95.039   5.0895  100.062   3.4035 0.000000 0.000000 
1 1 1    0    4   29 o   22.040   8.1579   6.6985   4.5700   5.1901   5.7742   9.2278   7.4769   19.173   10.561   24.908   12.436 0.000000 0.000000 
1 1 1    0    4   30 o  128.229   2.7069  163.538   6.3672  168.659   11.647  161.356   7.6040  129.568   4.5066  126.891   3.0000 0.000000 0.000000 
1 1 1    0    4   31 o  114.600   2.2621  131.812   5.1700  129.286   7.4448  134.165   7.1852  113.528   3.2849  115.673   3.1108 0.000000 0.000000 
1 1 1    0    4   32 o   37.669   6.4366   18.334   4.1524   24.965   5.5744   10.069   6.2237   48.892   5.8403   26.446   11.472 0.000000 0.000000 
1 1 1    0    4   33 o  178.497   2.0647  318.822   7.3633  307.190   10.256  331.197   10.579  175.136   2.9297  181.859   2.9101 0.000000 0.000000 
1 1 1    0    4   34 o  100.543   2.3788  101.547   4.7700  100.541   6.8179  102.512   6.6760  100.047   3.4161  101.039   3.3115 0.000000 0.000000 
1 1 1    0    4   35 o  125.833   2.1731  158.551   5.4573  164.309   7.9146  153.332   7.5351  128.010   3.0954  123.657   3.0509 0.000000 0.000000 
1 1 1    0    4   36 o   18.158   7.4377   1.4936   4.4520   8.9630   7.6665  -2.3067   5.4685   24.459   12.515   11.856   8.0410 0.000000 0.000000 
1 1 1    0    4   37 o   94.818   2.6202   90.204   4.9445   97.202   7.2025   83.966   6.8000   98.307   3.6745   91.329   3.7364 0.000000 0.000000 
1 1 1    0    4   38 o  114.053   2.9456  130.680   6.4360  130.122   8.0482  131.671   10.719  113.812   3.5433  114.293   4.7066 0.000000 0.000000 
1 1 1    0    4   39 o   37.477   8.0678   18.290   4.9681   16.053   9.5191   19.128   5.8243   33.239   14.162   41.715   7.7330 0.000000 0.000000 
1 1 1    0    4   40 o   33.937   7.5656   14.738   4.5067   13.999   6.7049   15.347   6.0868   32.425   11.416   35.450   9.9307 0.000000 0.000000 
1 1 1    0    4   41 o   21.554   8.5614   4.8605   5.4480   1.5892   6.7118   11.178   9.3276   16.049   10.118   27.060   13.813 0.000000 0.000000 
1 1 1    0    4   42 o  124.845   2.4356  156.141   6.0596  164.164   8.9136  149.247   8.2625  127.816   3.4927  121.874   3.3956 0.000000 0.000000 
1 1 1    0    4   43 o   60.002   4.1604   37.333   4.8922   34.240   6.8468   40.560   6.9927   57.313   6.0953   62.692   5.6642 0.000000 0.000000 
1 1 1    0    4   44 o   43.783   7.2595   22.054   5.1987   23.257   9.1698   21.485   6.3110   43.234   12.257   44.333   7.7832 0.000000 0.000000 
1 1 1    0    4   45 o   12.849   6.1515  -2.2881   4.4981  -2.4378   6.4630  -2.1475   6.2642   12.885   8.7400   12.812   8.6589 0.000000 0.000000 
1 1 1    0    4   46 o   65.796   4.7033   45.312   5.6633   45.081   6.8848   45.794   9.9590   66.116   5.2722   65.475   7.7902 0.000000 0.000000 
1 1 1    0    4   47 o   13.600   6.5493  -2.2223   4.9022  -3.7978   8.7337  -1.4976   5.9232   14.495   9.9369   12.704   8.5342 0.000000 0.000000 
1 1 1    0    4   48 o   73.112   3.3897   55.050   4.9024   53.604   7.1041   56.365   6.7739   72.105   4.9741   74.119   4.6063 0.000000 0.000000 
1 1 1    0    4   49 o   18.014   7.7114   1.0706   5.0070  -3.2928   6.1111   9.9820   8.7333   11.763   8.1389   24.265   13.100 0.000000 0.000000 
1 1 1    0    4   50 o   20.428   7.9103   6.7563   4.5889   8.2082   6.7142   5.4837   6.2862   22.126   11.614   18.730   10.743 0.000000 0.000000 
1 1 1    0    4   51 o   17.218   7.2014   2.9811   5.1205  -8.8406   9.3995   7.9700   6.1062   12.784   9.1186   21.652   11.149 0.000000 0.000000 
1 1 1    0    4   52 o   17.082   7.5067   3.7998   4.8369   4.6142   8.0740   3.3439   6.0408   18.168   11.312   15.997   9.8709 0.000000 0.000000 
1 1 1    0    4   53 o   37.321   9.9644   22.926   7.0547   25.832   9.9603   20.002   9.9934   41.286   13.627   33.356   14.542 0.000000 0.000000 
1 1 1    0    4   54 o   12.750   9.1890 -10.2068   10.311 -10.2068   10.311 -10.2068   10.311   12.750   9.1890   12.750   9.1890 0.000000 0.000000 
1 1 1    0    4   55 o   18.466   11.864   5.3853   9.6477   5.3853   9.6477   5.3853   9.6477   18.466   11.864   18.466   11.864 0.000000 0.000000 
1 1 1    0    5    1 o   93.974   0.8664   88.325   1.6274   90.012   2.3303   86.719   2.2736   94.850   1.2289   93.098   1.2216 0.000000 0.000000 
1 1 1    0    5    2 o  505.704   3.4650  2558.94   35.037  2570.20   49.764  2547.87   49.339  506.807   4.9106  504.602   4.8899 0.000000 0.000000 
1 1 1    0    5    3 f   19.344   2.0907   3.2143   0.6468   2.7292   0.7184   5.2912   1.4865   16.293   2.2499   22.395   3.5246 0.000000 0.000000 
1 1 1    0    5    4 o   77.100   0.9046   59.453   1.3934   58.095   1.9364   60.910   2.0067   76.188   1.2716   78.012   1.2870 0.000000 0.000000 
1 1 1    0    5    5 o  430.105   2.9689  1849.89   25.523  1820.09   35.511  1881.74   36.710  426.524   4.1637  433.686   4.2332 0.000000 0.000000 
1 1 1    0    5    6 o   99.662   1.3281   99.455   2.6419   99.844   3.6501   99.027   3.8287   99.870   1.8288   99.454   1.9265 0.000000 0.000000 
1 1 1    0    5    7 o  1160.23   7.8967 13479.77  183.192 13557.69  260.563 13403.61  257.608  1163.54   11.199  1156.92   11.136 0.000000 0.000000 
1 1 1    0    5    8 o  464.140   3.2084  2155.25   29.776  2147.68   41.944  2162.95   42.277  463.319   4.5275  464.961   4.5473 0.000000 0.000000 
1 1 1    0    5    9 o   88.917   1.3261   79.165   2.2396   79.150   2.7671   79.193   3.8133   88.924   1.5569   88.910   2.1472 0.000000 0.000000 
1 1 1    0    5   10 f  435.596   3.0330  1898.47   26.417  1891.77   37.216  1905.27   37.504  434.822   4.2804  436.370   4.2982 0.000000 0.000000 
1 1 1    0    5   11 o  282.903   2.5471  800.276   13.508  802.825   23.666  799.044   16.452  283.200   4.1803  282.605   2.9115 0.000000 0.000000 
1 1 1    0    5   12 o  373.275   2.6402  1393.65   19.700  1416.43   28.282  1372.18   27.455  376.237   3.7594  370.314   3.7079 0.000000 0.000000 
1 1 1    0    5   13 o  182.409   2.2294  332.914   8.1250  340.325   11.686  325.979   11.305  184.374   3.1712  180.445   3.1345 0.000000 0.000000 
1 1 1    0    5   14 o  412.602   2.9120  1703.48   24.023  1692.01   33.725  1715.30   34.226  411.193   4.1018  414.012   4.1344 0.000000 0.000000 
1 1 1    0    5   15 o  155.422   1.4782  241.689   4.5927  244.514   6.5320  238.928   6.4587  156.320   2.0901  154.523   2.0907 0.000000 0.000000 
1 1 1    0    5   16 o  143.641   1.4781  206.474   4.2444  206.479   6.0107  206.470   5.9943  143.643   2.0932  143.640   2.0875 0.000000 0.000000 
1 1 1    0    5   17 o  440.845   3.8109  1940.93   31.628  1957.66   55.026  1932.67   38.651  442.198   6.2246  439.493   4.3983 0.000000 0.000000 
1 1 1    0    5   18 o  689.172   5.7794  4814.29   76.685  4986.34   97.192  4530.55  124.813  705.820   6.8865  672.523   9.2834 0.000000 0.000000 
1 1 1    0    5   19 o  339.723   3.0527  1154.59   19.624  1153.84   24.129  1156.04   33.728  339.601   3.5534  339.845   4.9647 0.000000 0.000000 
1 1 1    0    5   20 o  273.132   2.1646  745.572   11.810  764.054   17.151  728.908   16.286  276.347   3.1041  269.917   3.0178 0.000000 0.000000 
1 1 1    0    5   21 o  740.102   6.2595  5510.04   87.843  5406.88  149.573  5564.36  108.531  734.617   10.185  745.587   7.2798 0.000000 0.000000 
1 1 1    0    5   22 o  143.242   1.9003  205.327   5.4356  207.701   7.8605  203.153   7.5247  144.033   2.7309  142.451   2.6432 0.000000 0.000000 
1 1 1    0    5   23 o  655.974   5.5980  4323.01   69.517  4352.28   85.672  4266.59  118.944  659.393   6.4977  652.554   9.1177 0.000000 0.000000 
1 1 1    0    5   24 o  287.564   2.3415  827.395   13.461  828.553   19.187  826.273   18.890  287.761   3.3348  287.367   3.2878 0.000000 0.000000 
1 1 1    0    5   25 f   85.958   2.7140   74.558   4.6312   70.772   6.7033   78.015   6.4057   83.826   4.0181   88.089   3.6495 0.000000 0.000000 
1 1 1    0    5   26 o  327.402   3.1263  1072.23   19.302  1075.55   33.419  1070.57   23.644  327.725   5.1014  327.079   3.6155 0.000000 0.000000 
1 1 1    0    5   27 o   49.075   4.4782   25.289   4.2773   25.715   6.1214   24.883   5.9791   49.490   6.3526   48.659   6.3135 0.000000 0.000000 
1 1 1    0    5   28 o  267.414   2.2795  715.636   12.186  717.795   17.381  713.550   17.089  267.809   3.2461  267.019   3.2011 0.000000 0.000000 
1 1 1    0    5   29 o   59.640   4.2575   36.294   4.8838   34.786   6.2538   38.652   7.8187   58.187   5.4635   61.092   6.5310 0.000000 0.000000 
1 1 1    0    5   30 o  138.732   2.6196  191.801   6.7205  196.229   12.104  189.828   8.0806  139.812   4.3377  137.653   2.9381 0.000000 0.000000 
1 1 1    0    5   31 o  120.101   2.2103  144.708   5.2972  141.455   7.5834  147.808   7.4026  118.772   3.1975  121.430   3.0524 0.000000 0.000000 
1 1 1    0    5   32 o   73.655   3.0292   54.945   4.4229   51.667   6.2825   58.167   6.2278   71.422   4.4334   75.888   4.1290 0.000000 0.000000 
1 1 1    0    5   33 o   80.126   3.4968   67.878   5.2156   75.022   6.5833   55.836   8.5473   86.312   3.8299   73.941   5.8517 0.000000 0.000000 
1 1 1    0    5   34 o  131.531   2.4979  171.154   6.3295  164.792   7.8995  182.563   10.579  128.207   3.0847  134.854   3.9296 0.000000 0.000000 
1 1 1    0    5   35 o   17.514   7.0943   3.8779   3.9472   5.4658   5.6060   2.3167   5.5588   19.403   10.490   15.624   9.5539 0.000000 0.000000 
1 1 1    0    5   36 o  302.462   2.5118  916.414   15.190  909.915   21.487  922.907   21.476  301.388   3.5657  303.537   3.5388 0.000000 0.000000 
1 1 1    0    5   37 f   11.525   5.6260  -3.8156   4.1461  -4.9994   6.0701  -2.7802   5.6767   11.209   7.8216   11.842   8.0889 0.000000 0.000000 
1 1 1    0    5   38 o   90.369   2.8586   81.553   5.1151   89.691   7.7557   75.289   6.8049   94.329   4.1280   86.409   3.9554 0.000000 0.000000 
1 1 1    0    5   39 o   29.087   7.4530   11.483   4.0233   12.730   5.4842   10.029   5.9204   31.751   9.8836   26.424   11.158 0.000000 0.000000 
1 1 1    0    5   40 o   83.239   3.1276   70.882   5.1044   58.937   7.3082   82.259   7.1324   76.163   4.8379   90.316   3.9650 0.000000 0.000000 
1 1 1    0    5   41 o   14.531   6.6133   0.1959   4.1817   2.4498   6.6581  -1.2723   5.3737   16.705   10.336   12.357   8.2533 0.000000 0.000000 
1 1 1    0    5   42 o   12.548   6.0238  -2.5220   4.3472  -2.6771   6.3526  -2.3854   5.9618   12.707   8.6359   12.390   8.4004 0.000000 0.000000 
1 1 1    0    5   43 o   48.306   5.1831   25.183   4.5591   30.548   6.6043   20.298   6.3014   53.958   6.2632   42.655   8.2602 0.000000 0.000000 
1 1 1    0    5   44 o   89.785   2.9824   81.421   5.3207   83.616   7.8000   79.510   7.2765   90.900   4.3112   88.671   4.1222 0.000000 0.000000 
1 1 1    0    5   45 o   24.854   7.7061   8.9602   4.5542   4.1616   6.5196   13.533   6.3645   18.045   10.681   31.664   11.111 0.000000 0.000000 
1 1 1    0    5   46 o   12.573   5.8744  -6.7965   4.4320   4.0249   5.9207 -20.5883   6.6841   17.424   10.239   7.7226   5.7616 0.000000 0.000000 
1 1 1    0    5   47 o   47.915   5.0623   25.066   4.5109   22.014   6.4115   28.057   6.3478   44.538   7.8875   51.291   6.3477 0.000000 0.000000 
1 1 1    0    5   48 o   24.547   7.8073   9.2414   4.5393   5.0979   6.5675   13.032   6.2813   18.710   10.877   30.384   11.203 0.000000 0.000000 
1 1 1    0    5   49 o   23.657   7.8970   4.1716   5.2531  -3.6285   6.5382   18.377   8.8234   12.091   8.3833   35.222   13.385 0.000000 0.000000 
1 1 1    0    5   50 o   13.525   6.2854  -3.5565   4.5898 -11.6096   6.4585   4.6604   6.5239   9.1288   6.6796   17.920   10.649 0.000000 0.000000 
1 1 1    0    5   51 o   58.572   5.6954   36.515   6.5559   36.515   6.5559   36.515   6.5559   58.572   5.6954   58.572   5.6954 0.000000 0.000000 
1 1 1    0    5   52 o   14.111   6.7906  -1.2064   5.0765  -0.0660   9.2146  -1.7033   6.0828   15.898   10.669   12.325   8.4037 0.000000 0.000000 
1 1 1    0    5   53 o   17.108   7.8576   3.1278   6.1962   2.8076   9.2092   3.3926   8.3756   17.146   11.227   17.070   10.997 0.000000 0.000000 
1 1 1    0    5   54 o   20.043   8.5742   4.6724   7.0811  -4.9463   10.099   13.974   9.9313   14.138   9.9293   25.948   13.981 0.000000 0.000000 
1 1 1    0    5   55 o   12.744   9.1161  -7.5030   9.5820  -7.5030   9.5820  -7.5030   9.5820   12.744   9.1161   12.744   9.1161 0.000000 0.000000 
1 1 1    0    6    0 o  569.101   5.5117  3241.84   62.708  3235.91   88.559  3247.81   88.806  568.579   7.7910  569.623   7.7984 0.000000 0.000000 
1 1 1    0    6    1 o  550.179   3.7677  3028.91   41.449  3032.37   58.699  3025.47   58.537  550.492   5.3326  549.866   5.3240 0.000000 0.000000 
1 1 1    0    6    2 o  274.171   1.9389  751.904   10.629  745.228   14.917  758.788   15.148  272.935   2.7333  275.407   2.7508 0.000000 0.000000 
1 1 1    0    6    3 o  745.928   5.0891  5568.16   75.899  5616.94  108.279  5521.05  106.419  749.137   7.2284  742.719   7.1656 0.000000 0.000000 
1 1 1    0    6    4 o  135.391   1.1367  183.321   3.0763  187.415   4.4004  179.408   4.3024  136.870   1.6080  133.913   1.6069 0.000000 0.000000 
1 1 1    0    6    5 o  500.691   3.4463  2505.93   34.480  2566.48   49.896  2450.58   47.701  506.474   4.9269  494.908   4.8202 0.000000 0.000000 
1 1 1    0    6    6 o   60.928   1.2069   37.614   1.4463   34.482   2.1878   40.045   1.9275   58.631   1.8699   63.225   1.5263 0.000000 0.000000 
1 1 1    0    6    7 o  763.832   5.2184  5838.97   79.703  5857.19  113.052  5820.96  112.384  765.016   7.3904  762.648   7.3696 0.000000 0.000000 
1 1 1    0    6    8 o  568.740   4.7724  3250.65   51.530  3279.72   63.734  3195.77   87.566  572.511   5.5673  564.968   7.7529 0.000000 0.000000 
1 1 1    0    6    9 o  416.948   2.9084  1738.94   24.243  1719.20   33.883  1759.65   34.701  414.525   4.0879  419.372   4.1381 0.000000 0.000000 
1 1 1    0    6   10 o  554.313   3.8240  3074.72   42.381  3049.66   59.423  3100.67   60.461  552.016   5.3835  556.611   5.4323 0.000000 0.000000 
1 1 1    0    6   11 o  340.463   2.9864  1165.13   19.226  1144.68   32.935  1175.70   23.680  338.139   4.8723  342.788   3.4548 0.000000 0.000000 
1 1 1    0    6   12 o  369.872   2.6221  1368.75   19.390  1357.52   27.188  1380.38   27.662  368.328   3.6916  371.416   3.7246 0.000000 0.000000 
1 1 1    0    6   13 o  144.739   1.7488  212.103   4.7094  216.438   5.7310  203.088   8.2639  147.072   1.9491  142.405   2.9042 0.000000 0.000000 
1 1 1    0    6   14 o  225.225   1.7737  507.530   7.9872  508.522   11.290  506.535   11.302  225.446   2.5045  225.005   2.5122 0.000000 0.000000 
1 1 1    0    6   15 o   55.780   1.8953   31.429   2.0955   34.343   2.9512   28.466   2.9761   58.434   2.5355   53.126   2.8177 0.000000 0.000000 
1 1 1    0    6   16 o  239.983   2.6663  575.582   12.748  565.933   17.275  587.118   18.889  237.785   3.6345  242.181   3.9021 0.000000 0.000000 
1 1 1    0    6   17 o  1160.60   7.9279 13496.53  183.974 13417.70  258.605 13577.30  261.781  1157.17   11.176  1164.02   11.247 0.000000 0.000000 
1 1 1    0    6   18 o  227.474   1.8755  517.505   8.5275  526.029   12.229  509.436   11.897  229.296   2.6675  225.651   2.6370 0.000000 0.000000 
1 1 1    0    6   19 o  407.658   2.9347  1662.28   23.917  1683.83   34.235  1641.73   33.426  410.238   4.1735  405.077   4.1269 0.000000 0.000000 
1 1 1    0    6   20 o  314.579   2.3924  989.191   15.039  964.866   20.841  1015.62   21.724  310.547   3.3564  318.611   3.4101 0.000000 0.000000 
1 1 1    0    6   21 o  208.853   2.3820  437.047   9.3433  435.288   16.272  437.912   11.412  208.505   3.9051  209.200   2.7286 0.000000 0.000000 
1 1 1    0    6   22 o   44.705   4.7522   21.232   3.9054   25.558   5.7042   17.415   5.3582   49.513   5.9008   39.897   7.4507 0.000000 0.000000 
1 1 1    0    6   23 o   12.289   5.8213  -3.1497   3.9548   1.5909   5.7163  -7.5023   5.4773   15.157   9.4697   9.4205   6.7731 0.000000 0.000000 
1 1 1    0    6   24 o   70.054   3.1376   49.934   4.3156   47.704   6.4909   51.702   5.7776   68.559   4.7807   71.550   4.0649 0.000000 0.000000 
1 1 1    0    6   25 o  207.809   2.0620  431.844   8.5606  440.945   12.376  423.493   11.854  209.906   2.9492  205.712   2.8826 0.000000 0.000000 
1 1 1    0    6   26 o  541.845   4.7048  2945.49   48.158  2926.79   82.892  2955.01   59.168  540.395   7.6731  543.295   5.4466 0.000000 0.000000 
1 1 1    0    6   27 o  122.568   2.2142  150.504   5.4148  152.056   7.8478  149.093   7.4806  123.167   3.1906  121.969   3.0709 0.000000 0.000000 
1 1 1    0    6   28 o  397.420   3.6088  1584.92   27.232  1592.14   33.650  1571.21   46.356  398.824   4.2197  396.016   5.8557 0.000000 0.000000 
1 1 1    0    6   29 o   27.187   7.1004   10.099   3.9996   5.7467   5.7108   14.289   5.6031   19.883   10.634   34.491   9.4113 0.000000 0.000000 
1 1 1    0    6   30 o   46.629   4.7016   23.227   4.0810   20.342   5.9504   25.790   5.6077   43.494   7.4279   49.763   5.7661 0.000000 0.000000 
1 1 1    0    6   31 o   65.647   4.3028   44.613   4.9934   43.529   9.2872   45.054   5.9223   64.658   7.3445   66.635   4.4851 0.000000 0.000000 
1 1 1    0    6   32 o   50.056   4.2004   26.055   4.0945   28.607   6.0012   23.833   5.6006   52.468   5.8446   47.644   6.0343 0.000000 0.000000 
1 1 1    0    6   33 o   78.652   3.5989   61.260   5.2326   58.764   6.2892   66.874   9.4320   76.270   4.1488   81.034   5.8818 0.000000 0.000000 
1 1 1    0    6   34 f   59.812   3.5275   36.889   4.1249   32.837   5.9779   40.571   5.6992   56.475   5.3830   63.148   4.5602 0.000000 0.000000 
1 1 1    0    6   35 o  189.749   2.5631  356.936   9.1261  372.420   16.092  349.594   11.080  192.677   4.1802  186.821   2.9672 0.000000 0.000000 
1 1 1    0    6   36 o   74.617   3.0124   56.316   4.4596   59.928   6.3660   52.835   6.2491   77.009   4.1588   72.224   4.3591 0.000000 0.000000 
1 1 1    0    6   37 o  123.375   2.6922  153.487   6.4223  155.252   8.1588  150.613   10.413  124.387   3.2847  122.364   4.2664 0.000000 0.000000 
1 1 1    0    6   38 o  132.941   2.3095  177.176   6.1288  181.041   8.8532  173.618   8.4929  134.331   3.2997  131.552   3.2323 0.000000 0.000000 
1 1 1    0    6   39 o  201.775   2.2322  407.839   8.9985  415.397   12.977  400.839   12.489  203.571   3.1891  199.979   3.1242 0.000000 0.000000 
1 1 1    0    6   40 o   86.626   3.7763   74.188   6.0229   81.735   10.974   70.935   7.2050   89.491   6.1914   83.761   4.3254 0.000000 0.000000 
1 1 1    0    6   41 o   86.819   3.1079   76.371   5.3559   73.838   7.7433   78.695   7.4160   85.388   4.5616   88.250   4.2223 0.000000 0.000000 
1 1 1    0    6   42 o   20.943   8.5140   5.3014   5.3813   3.4457   6.6621   8.7852   9.1281   17.604   10.619   24.283   13.311 0.000000 0.000000 
1 1 1    0    6   43 o   20.529   8.4483   5.2243   5.2101   7.3094   9.4889   4.3245   6.2338   22.890   13.173   18.169   10.582 0.000000 0.000000 
1 1 1    0    6   44 o   15.314   6.8468   0.9325   4.5536  -2.3538   6.8300   3.5623   6.1097   13.402   9.0522   17.227   10.275 0.000000 0.000000 
1 1 1    0    6   45 o   19.509   7.9137   0.2185   5.2724  -5.9551   6.4841   12.266   9.0578   11.195   7.8895   27.822   13.721 0.000000 0.000000 
1 1 1    0    6   46 o   33.259   7.2653   14.831   4.5588   20.141   6.4094   9.3939   6.4855   41.939   8.6509   24.580   11.675 0.000000 0.000000 
1 1 1    0    6   47 o   14.761   6.6315   0.6224   4.3014   3.8799   6.1451  -2.5070   6.0231   17.308   10.313   12.213   8.3396 0.000000 0.000000 
1 1 1    0    6   48 o   18.928   8.0065   4.3100   4.9357   7.2637   8.7810   2.9458   5.9676   21.736   12.603   16.120   9.8779 0.000000 0.000000 
1 1 1    0    6   49 o   49.550   4.7551   25.947   4.6371   27.401   6.7471   24.645   6.3836   51.103   6.5853   47.997   6.8613 0.000000 0.000000 
1 1 1    0    6   50 o   16.809   7.5554   0.5906   5.1363   7.6197   8.9357  -2.8779   6.2769   21.544   12.615   12.074   8.3190 0.000000 0.000000 
1 1 1    0    6   51 o   16.153   7.4288  -2.3948   5.0646   8.7398   9.4627  -6.8650   5.9956   22.334   13.024   9.9719   7.1506 0.000000 0.000000 
1 1 1    0    6   52 o   22.731   13.081   9.7190   9.3564   9.7190   9.3564   9.7190   9.3564   22.731   13.081   22.731   13.081 0.000000 0.000000 
1 1 1    0    6   53 o   19.671   8.5506   5.3316   6.8211  -0.8375   9.6662   11.451   9.6270   15.548   10.599   23.793   13.421 0.000000 0.000000 
1 1 1    0    6   54 o   21.090   8.9981   7.7292   7.1350   2.3913   10.047   13.161   10.135   17.187   11.430   24.993   13.900 0.000000 0.000000 
1 1 1    0    6   55 o   11.898   8.6027  -9.9001   9.4262  -9.9001   9.4262  -9.9001   9.4262   11.898   8.6027   11.898   8.6027 0.000000 0.000000 
1 1 1    0    7    1 o  610.915   4.1841  3733.55   51.100  3781.96   73.194  3687.52   71.374  614.776   5.9541  607.054   5.8799 0.000000 0.000000 
1 1 1    0    7    2 o  335.455   2.3506  1123.95   15.748  1090.60   21.641  1161.48   22.960  330.176   3.2780  340.735   3.3699 0.000000 0.000000 
1 1 1    0    7    3 o  107.766   1.0238  116.123   2.2048  118.627   3.1771  113.797   3.0622  108.886   1.4595  106.646   1.4363 0.000000 0.000000 
1 1 1    0    7    4 o  831.534   6.5618  6907.90   94.143  6893.49  108.470  6951.90  189.533  830.027   6.5350  833.041   11.381 0.000000 0.000000 
1 1 1    0    7    5 o  176.322   1.6643  313.531   5.6514  301.740   9.2492  320.556   7.1390  173.640   2.6647  179.004   1.9946 0.000000 0.000000 
1 1 1    0    7    6 o  586.820   4.0311  3443.65   47.280  3383.43   65.686  3508.38   68.106  581.501   5.6492  592.138   5.7521 0.000000 0.000000 
1 1 1    0    7    7 o  596.678   4.0998  3561.80   48.907  3601.75   69.924  3523.55   68.430  599.951   5.8287  593.405   5.7671 0.000000 0.000000 
1 1 1    0    7    8 o  205.755   1.9173  419.665   7.3847  412.584   8.9487  434.782   13.075  203.079   2.2038  208.430   3.1381 0.000000 0.000000 
1 1 1    0    7    9 o  521.011   3.6014  2716.09   37.515  2692.65   52.570  2740.42   53.553  518.722   5.0684  523.300   5.1179 0.000000 0.000000 
1 1 1    0    7   10 o  161.508   1.3823  260.559   4.4572  253.463   6.1124  268.617   6.5137  159.165   1.9208  163.852   1.9883 0.000000 0.000000 
1 1 1    0    7   11 o  233.510   2.2172  547.027   9.7178  541.807   16.927  549.593   11.869  232.646   3.6399  234.375   2.5326 0.000000 0.000000 
1 1 1    0    7   12 o  150.323   1.3868  226.111   4.1676  226.842   5.8759  225.372   5.9121  150.567   1.9520  150.078   1.9704 0.000000 0.000000 
1 1 1    0    7   13 o   59.423   1.6893   35.485   1.9959   35.462   2.7312   35.512   2.9240   59.412   2.3061   59.434   2.4691 0.000000 0.000000 
1 1 1    0    7   14 o  215.676   2.1599  467.501   8.6934  471.076   10.570  460.027   15.285  216.988   2.4362  214.364   3.5674 0.000000 0.000000 
1 1 1    0    7   15 o  305.838   2.2599  935.624   13.817  926.131   19.296  945.612   19.793  304.247   3.1719  307.429   3.2199 0.000000 0.000000 
1 1 1    0    7   16 o  466.021   3.9851  2180.38   35.291  2152.32   59.914  2195.29   43.671  463.650   6.4640  468.392   4.6628 0.000000 0.000000 
1 1 1    0    7   17 o  169.895   1.6117  288.824   5.4737  292.795   7.7480  284.867   7.7340  171.062   2.2656  168.727   2.2928 0.000000 0.000000 
1 1 1    0    7   18 o  316.298   2.8673  999.722   17.138  996.802   21.029  1005.50   29.572  315.647   3.3319  316.950   4.6673 0.000000 0.000000 
1 1 1    0    7   19 o  118.261   1.7407  140.095   4.1059  139.277   5.9784  140.825   5.6489  117.929   2.5374  118.594   2.3838 0.000000 0.000000 
1 1 1    0    7   20 o  369.643   2.7114  1366.99   20.039  1373.53   28.478  1360.58   28.204  370.517   3.8439  368.768   3.8250 0.000000 0.000000 
1 1 1    0    7   21 o  296.307   2.3137  877.473   13.696  856.430   18.908  900.700   19.866  292.574   3.2322  300.039   3.3114 0.000000 0.000000 
1 1 1    0    7   22 o  399.930   2.9368  1600.27   23.484  1587.79   33.015  1613.05   33.410  398.351   4.1450  401.509   4.1616 0.000000 0.000000 
1 1 1    0    7   23 o  379.203   2.8246  1438.61   21.414  1452.00   30.555  1425.69   30.021  380.936   4.0114  377.470   3.9775 0.000000 0.000000 
1 1 1    0    7   24 o  108.756   2.9857  118.222   6.0913  117.013   7.4317  120.699   10.633  107.996   3.4484  109.516   4.8751 0.000000 0.000000 
1 1 1    0    7   25 o   60.007   3.7011   37.034   4.3279   43.230   6.1620   31.000   6.0801   65.214   4.7756   54.800   5.6556 0.000000 0.000000 
1 1 1    0    7   26 o  435.437   3.1861  1897.62   27.739  1881.79   38.985  1913.86   39.476  433.598   4.4966  437.277   4.5149 0.000000 0.000000 
1 1 1    0    7   27 o   21.735   7.0276   5.7848   4.0954   0.1387   5.7375   11.650   5.8477   13.933   9.0197   29.537   10.779 0.000000 0.000000 
1 1 1    0    7   28 o  216.105   2.5053  467.522   10.355  467.324   12.892  467.882   17.384  216.080   2.9844  216.130   4.0249 0.000000 0.000000 
1 1 1    0    7   29 o   70.248   3.1940   49.956   4.4215   57.456   6.3936   43.082   6.1212   75.408   4.2680   65.088   4.7529 0.000000 0.000000 
1 1 1    0    7   30 o  176.472   2.5240  316.324   8.4031  298.686   14.288  325.652   10.390  172.596   4.1443  180.349   2.8822 0.000000 0.000000 
1 1 1    0    7   31 o  122.606   2.7803  149.192   6.2396  155.259   11.475  146.645   7.4349  124.266   4.6309  120.946   3.0781 0.000000 0.000000 
1 1 1    0    7   32 o  136.898   2.0985  187.722   5.7384  191.969   8.2134  183.673   8.0206  138.412   2.9701  135.384   2.9653 0.000000 0.000000 
1 1 1    0    7   33 f   69.893   4.3032   50.091   5.9216   53.016   8.4417   47.257   8.3088   71.987   5.9418   67.798   6.2261 0.000000 0.000000 
1 1 1    0    7   34 o   14.019   6.1474  -1.2053   3.8887  -7.6686   5.5791   4.9015   5.4231   9.4741   6.8171   18.565   10.232 0.000000 0.000000 
1 1 1    0    7   35 o  120.194   2.2547  144.819   5.4073  136.902   7.5484  153.163   7.7496  116.810   3.2366  123.578   3.1400 0.000000 0.000000 
1 1 1    0    7   36 o   89.415   2.6981   80.459   4.8041   82.347   6.9162   78.699   6.6781   90.429   3.8391   88.401   3.7922 0.000000 0.000000 
1 1 1    0    7   37 o  123.570   2.8285  153.330   6.6321  152.988   8.1965  153.977   11.287  123.468   3.3246  123.671   4.5769 0.000000 0.000000 
1 1 1    0    7   38 o   36.242   6.8699   15.826   4.3040   14.380   6.0751   17.282   6.0985   33.896   10.288   38.588   9.1065 0.000000 0.000000 
1 1 1    0    7   39 o   90.956   2.8504   83.531   5.1564   79.261   7.3255   87.723   7.2595   88.613   4.1530   93.299   3.9052 0.000000 0.000000 
1 1 1    0    7   40 o   48.842   6.4810   25.053   5.4502   30.725   9.5245   22.291   6.6459   52.503   10.137   45.181   8.0783 0.000000 0.000000 
1 1 1    0    7   41 o   42.083   6.5529   20.323   4.8158   20.393   6.9576   20.258   6.6726   42.009   9.5128   42.157   9.0149 0.000000 0.000000 
1 1 1    0    7   42 o   27.354   7.5901   10.935   5.5766   17.846   6.9339  -1.7226   9.3836   38.258   10.496   16.450   10.967 0.000000 0.000000 
1 1 1    0    7   43 o   87.302   4.0492   83.041   6.2106   65.740   11.085   90.957   7.4980   79.668   7.0620   94.935   3.9639 0.000000 0.000000 
1 1 1    0    7   44 o   67.246   3.7319   46.458   4.9542   44.786   7.0422   48.096   6.9710   65.982   5.4069   68.510   5.1452 0.000000 0.000000 
1 1 1    0    7   45 o   87.006   3.1415   77.031   5.4039   87.520   7.7278   66.994   7.5594   92.936   4.1757   81.077   4.6947 0.000000 0.000000 
1 1 1    0    7   46 f   22.166   7.8054   7.4667   4.4195   4.5206   6.3206   10.285   6.1818   18.179   10.625   26.154   11.437 0.000000 0.000000 
1 1 1    0    7   47 o   23.432   7.5293   8.1573   4.3941   3.3432   6.3486   12.584   6.0881   16.868   10.265   29.996   11.018 0.000000 0.000000 
1 1 1    0    7   48 o   21.055   8.3840   4.0167   5.1666   13.340   9.5439   0.1519   6.1449   28.159   14.052   13.952   9.1495 0.000000 0.000000 
1 1 1    0    7   49 o   33.597   7.7713   15.242   4.6488   17.099   6.6936   13.511   6.4614   36.410   10.600   30.785   11.367 0.000000 0.000000 
1 1 1    0    7   50 o   26.737   9.2982   11.742   6.5157   18.185   9.3981   5.7782   9.0416   33.540   14.046   19.934   12.187 0.000000 0.000000 
1 1 1    0    7   51 o   18.679   8.2957   3.4402   6.5692  -1.2482   9.2591   8.1921   9.3217   15.550   10.516   21.809   12.833 0.000000 0.000000 
1 1 1    0    7   52 o   18.681   8.2493   2.4281   6.7363  -5.4912   9.3641   10.922   9.6979   13.633   9.5707   23.729   13.439 0.000000 0.000000 
1 1 1    0    7   53 o   29.277   8.4716   12.500   7.2653   28.026   10.200  -3.4906   10.351   43.637   13.399   14.918   10.371 0.000000 0.000000 
1 1 1    0    7   54 o   18.195   8.3564   3.4732   7.1820   8.2523   10.307  -1.0372   10.013   20.840   12.877   15.549   10.654 0.000000 0.000000 
1 1 1    0    7   55 o   17.624   11.360   5.1261   8.9545   5.1261   8.9545   5.1261   8.9545   17.624   11.360   17.624   11.360 0.000000 0.000000 
1 1 1    0    8    0 o  373.565   3.6919  1394.87   27.548  1359.25   38.012  1434.26   39.979  368.549   5.1593  378.581   5.2824 0.000000 0.000000 
1 1 1    0    8    1 o  756.643   5.1698  5728.48   78.206  5669.75  109.487  5789.66  111.746  752.686   7.2746  760.600   7.3475 0.000000 0.000000 
1 1 1    0    8    2 o  727.459   4.9747  5283.54   72.230  5103.73   98.622  5491.59  106.084  714.146   6.9063  740.773   7.1619 0.000000 0.000000 
1 1 1    0    8    3 o  908.631   7.6090  8241.94  129.714  8192.28  157.923  8344.94  227.414  904.667   8.7301  912.595   12.465 0.000000 0.000000 
1 1 1    0    8    4 o  130.766   1.6472  169.622   4.2661  160.424   5.6077  182.260   6.5730  126.597   2.2163  134.934   2.4374 0.000000 0.000000 
1 1 1    0    8    5 o  670.062   5.2979  4509.77   61.756  4526.09   71.549  4462.07  122.289  672.604   5.3196  667.519   9.1638 0.000000 0.000000 
1 1 1    0    8    6 o  269.334   1.9592  724.931   10.543  707.440   14.563  744.193   15.282  265.924   2.7388  272.744   2.8022 0.000000 0.000000 
1 1 1    0    8    7 o   71.545   1.6572   51.272   2.3685   51.272   2.3685   51.272   2.3685   71.545   1.6572   71.545   1.6572 0.000000 0.000000 
1 1 1    0    8    8 o  337.054   2.9723  1121.01   18.491  1178.10   33.723  1096.47   22.111  343.060   4.9173  331.049   3.3404 0.000000 0.000000 
1 1 1    0    8    9 o  164.378   1.3946  270.285   4.5828  275.303   6.5316  265.418   6.4316  165.881   1.9694  162.874   1.9751 0.000000 0.000000 
1 1 1    0    8   10 o  540.010   3.7369  2917.53   40.336  2873.39   56.140  2964.64   57.993  535.793   5.2401  544.227   5.3292 0.000000 0.000000 
1 1 1    0    8   11 o   25.329   4.6427   7.5889   1.8458   7.3466   3.5212   7.6807   2.1674   23.704   8.2398   26.954   4.2809 0.000000 0.000000 
1 1 1    0    8   12 o  492.669   3.4310  2428.37   33.788  2392.15   47.063  2466.90   48.539  488.881   4.8144  496.456   4.8896 0.000000 0.000000 
1 1 1    0    8   13 o  284.674   2.1157  810.195   12.034  795.039   16.648  826.780   17.415  281.889   2.9536  287.459   3.0300 0.000000 0.000000 
1 1 1    0    8   14 o   47.829   2.8544   23.569   2.3205   23.771   2.6867   22.974   4.6040   48.513   2.7883   47.145   4.9815 0.000000 0.000000 
1 1 1    0    8   15 o  408.357   3.5171  1678.21   27.433  1637.35   45.920  1700.89   34.208  404.416   5.6799  412.298   4.1494 0.000000 0.000000 
1 1 1    0    8   16 o   9.4477   4.3825  -0.3129   1.9958  -0.8200   2.7217   0.2769   2.9354   8.6887   5.8211   10.207   6.5528 0.000000 0.000000 
1 1 1    0    8   17 o  550.429   3.8391  3029.95   42.235  3090.27   60.831  2973.81   58.687  555.714   5.4744  545.145   5.3839 0.000000 0.000000 
1 1 1    0    8   18 o  485.464   3.4231  2357.79   33.224  2337.68   46.557  2378.67   47.428  483.355   4.8171  487.573   4.8648 0.000000 0.000000 
1 1 1    0    8   19 o  400.159   2.8898  1602.06   23.122  1609.14   32.821  1595.08   32.579  401.037   4.0930  399.282   4.0806 0.000000 0.000000 
1 1 1    0    8   20 o  402.357   2.9202  1618.91   23.484  1591.89   32.642  1647.90   33.812  398.879   4.0927  405.834   4.1667 0.000000 0.000000 
1 1 1    0    8   21 o  751.665   5.1957  5653.53   78.065  5566.51  108.690  5746.26  112.195  745.698   7.2894  757.632   7.4059 0.000000 0.000000 
1 1 1    0    8   22 o  104.249   2.6919  108.147   5.2428  111.960   9.2634  106.350   6.3594  105.520   4.4060  102.979   3.0939 0.000000 0.000000 
1 1 1    0    8   23 o  355.467   2.6895  1263.56   19.108  1240.01   26.557  1288.83   27.513  352.035   3.7729  358.898   3.8339 0.000000 0.000000 
1 1 1    0    8   24 o  312.873   3.0643  979.274   17.966  978.305   21.878  981.279   31.484  312.685   3.4994  313.060   5.0313 0.000000 0.000000 
1 1 1    0    8   25 o   25.287   8.4409   8.3271   4.8503   13.731   8.0500   5.2475   6.0772   31.161   12.994   19.414   10.777 0.000000 0.000000 
1 1 1    0    8   26 o  400.076   2.9750  1601.69   23.795  1585.47   33.293  1618.64   34.021  398.007   4.1835  402.146   4.2309 0.000000 0.000000 
1 1 1    0    8   27 o  241.555   2.6207  583.553   11.991  582.243   14.755  586.099   20.576  241.201   3.0597  241.909   4.2557 0.000000 0.000000 
1 1 1    0    8   28 f  426.564   3.1384  1821.30   26.765  1836.40   38.206  1806.75   37.507  428.297   4.4613  424.830   4.4154 0.000000 0.000000 
1 1 1    0    8   29 o   18.229   6.9768   4.0462   3.8874   0.4133   5.5680   7.5007   5.4297   13.940   8.9758   22.518   10.684 0.000000 0.000000 
1 1 1    0    8   30 o  258.318   2.2489  667.955   11.615  664.821   16.414  671.097   16.437  257.710   3.1857  258.925   3.1752 0.000000 0.000000 
1 1 1    0    8   31 o  154.439   2.0318  237.457   6.2442  224.327   8.3734  253.907   9.3721  149.660   2.7997  159.219   2.9454 0.000000 0.000000 
1 1 1    0    8   32 o  172.124   2.0414  296.678   7.0187  297.534   10.114  295.883   9.7483  172.360   2.9357  171.889   2.8374 0.000000 0.000000 
1 1 1    0    8   33 o  281.432   2.3851  793.154   13.420  786.941   19.017  799.317   18.941  280.331   3.3930  282.533   3.3530 0.000000 0.000000 
1 1 1    0    8   34 o   13.233   6.4521  -5.3040   5.4007  -1.6062   7.6879  -8.9070   7.5886   14.932   9.9478   11.534   8.2196 0.000000 0.000000 
1 1 1    0    8   35 o   57.482   4.4634   34.174   4.7775   34.923   8.1211   33.777   5.9079   57.629   7.2314   57.336   5.2340 0.000000 0.000000 
1 1 1    0    8   36 o  134.684   2.7267  184.653   6.9754  190.723   8.7069  173.776   11.655  137.916   3.1603  131.452   4.4444 0.000000 0.000000 
1 1 1    0    8   37 o   70.688   3.3189   50.793   4.6393   50.343   6.7740   51.190   6.3669   70.349   4.8615   71.027   4.5196 0.000000 0.000000 
1 1 1    0    8   38 o  131.499   2.3326  173.519   6.1262  173.903   8.6812  173.139   8.6465  131.644   3.3018  131.354   3.2959 0.000000 0.000000 
1 1 1    0    8   39 o   20.924   7.1534   4.8566   4.4329   11.588   6.2142  -2.1181   6.3254   28.827   11.304   13.021   8.7690 0.000000 0.000000 
1 1 1    0    8   40 o  141.664   2.9806  205.888   7.9335  189.182   13.454  214.794   9.8232  137.017   4.9234  146.312   3.3609 0.000000 0.000000 
1 1 1    0    8   41 o   29.408   7.8797   12.129   4.6409   8.3890   6.6835   15.611   6.4493   23.470   11.751   35.345   10.500 0.000000 0.000000 
1 1 1    0    8   42 o   84.199   3.9936   70.341   6.5078   81.694   10.672   63.620   8.2110   89.405   6.0240   78.992   5.2445 0.000000 0.000000 
1 1 1    0    8   43 o   97.301   2.9129   95.904   5.6266   90.603   8.1502  100.731   7.7774   94.662   4.3243   99.940   3.9040 0.000000 0.000000 
1 1 1    0    8   44 o   81.021   3.8659   68.193   5.8691   70.596   7.3008   63.803   9.8680   83.419   4.4018   78.623   6.3566 0.000000 0.000000 
1 1 1    0    8   45 o   62.877   3.8901   40.866   4.8157   39.186   6.6338   42.738   7.0021   61.493   5.4762   64.260   5.5265 0.000000 0.000000 
1 1 1    0    8   46 o   18.464   7.4248   4.7878   4.3186   2.8374   6.2469   6.5732   5.9769   16.396   10.077   20.532   10.907 0.000000 0.000000 
1 1 1    0    8   47 o   57.168   5.0241   33.294   5.2775   40.956   9.5076   29.882   6.3447   61.316   7.9675   53.019   6.1224 0.000000 0.000000 
1 1 1    0    8   48 f   28.262   7.8491   11.721   4.3239   9.8808   6.1435   13.528   6.0869   25.109   11.400   31.416   10.793 0.000000 0.000000 
1 1 1    0    8   49 o   16.813   7.0837   1.7481   4.5633   7.8362   6.7105  -3.4893   6.2240   21.833   11.569   11.794   8.1779 0.000000 0.000000 
1 1 1    0    8   50 o   19.991   8.5976   5.5107   6.5413   1.5554   9.6198   8.9125   8.9213   17.378   11.417   22.604   12.858 0.000000 0.000000 
1 1 1    0    8   51 o   12.650   6.4450 -13.4281   6.2928  -0.2762   10.081 -21.8230   8.0545   16.588   11.141   8.7111   6.4837 0.000000 0.000000 
1 1 1    0    8   52 o   19.736   8.3744   3.8948   6.3132   13.028   9.6145  -3.0284   8.3706   25.752   13.791   13.721   9.5042 0.000000 0.000000 
1 1 1    0    8   53 o   16.338   7.5736   1.1311   6.3177  -5.0195   9.5246   5.9631   8.4421   13.750   9.6525   18.926   11.673 0.000000 0.000000 
1 1 1    0    8   54 o   14.037   6.9401  -3.8125   6.6309  -4.8819   10.605  -3.1260   8.4967   14.489   10.175   13.586   9.4404 0.000000 0.000000 
1 1 1    0    9    1 o  755.266   5.1653  5692.89   77.838  5482.26  105.947  5939.92  114.735  740.137   7.1588  770.395   7.4481 0.000000 0.000000 
1 1 1    0    9    2 o  529.136   3.6485  2801.08   38.599  2779.41   54.164  2823.43   55.021  527.058   5.1394  531.214   5.1799 0.000000 0.000000 
1 1 1    0    9    3 o  682.329   5.7376  4638.93   73.323  4723.25  129.164  4598.84   89.065  686.756   9.4079  677.903   6.5705 0.000000 0.000000 
1 1 1    0    9    4 o  434.834   3.0254  1891.04   26.298  1863.58   36.671  1920.10   37.734  431.587   4.2493  438.081   4.3077 0.000000 0.000000 
1 1 1    0    9    5 o   43.126   2.0152   19.172   1.5535   19.635   1.8516   18.071   2.8549   44.160   2.1068   42.091   3.4358 0.000000 0.000000 
1 1 1    0    9    6 o  141.692   2.6846  201.004   7.6017  201.004   7.6017  201.004   7.6017  141.692   2.6846  141.692   2.6846 0.000000 0.000000 
1 1 1    0    9    7 o  568.952   3.9257  3239.69   44.661  3246.63   63.292  3232.81   63.029  569.558   5.5574  568.345   5.5461 0.000000 0.000000 
1 1 1    0    9    8 o   40.821   1.8374   16.919   1.4827   17.882   2.0601   15.885   2.1356   42.069   2.4661   39.574   2.7244 0.000000 0.000000 
1 1 1    0    9    9 o  242.031   1.8314  585.918   8.8604  579.731   12.354  592.470   12.714  240.717   2.5668  243.346   2.6131 0.000000 0.000000 
1 1 1    0    9   10 o  397.278   2.8058  1579.39   22.288  1582.02   31.502  1576.75   31.539  397.610   3.9623  396.945   3.9736 0.000000 0.000000 
1 1 1    0    9   11 f  250.351   2.7513  627.459   13.768  626.849   19.558  628.057   19.385  250.229   3.9101  250.473   3.8718 0.000000 0.000000 
1 1 1    0    9   12 o  234.849   1.8224  551.554   8.5535  543.272   11.885  560.454   12.320  233.022   2.5509  236.677   2.6034 0.000000 0.000000 
1 1 1    0    9   13 o   67.897   1.6326   46.239   2.2058   45.901   3.0094   46.631   3.2427   67.637   2.2300   68.158   2.3852 0.000000 0.000000 
1 1 1    0    9   14 o   22.340   5.8517   5.8285   2.0937   5.1344   2.3630   8.3636   4.5159   19.997   6.6558   24.683   9.6266 0.000000 0.000000 
1 1 1    0    9   15 o   17.082   5.4401   4.1663   2.0481   3.0694   2.8364   5.3611   2.9604   14.477   7.5628   19.687   7.8219 0.000000 0.000000 
1 1 1    0    9   16 f  164.717   1.5871  271.491   5.2251  271.669   7.3087  271.305   7.4728  164.774   2.2187  164.661   2.2701 0.000000 0.000000 
1 1 1    0    9   17 o  577.149   4.9365  3297.08   52.924  3235.36   63.665  3435.12   95.210  568.609   5.5996  585.689   8.1316 0.000000 0.000000 
1 1 1    0    9   18 o   86.100   1.9133   74.383   3.2855   73.532   4.7135   75.188   4.5821   85.613   2.7590   86.586   2.6515 0.000000 0.000000 
1 1 1    0    9   19 o   80.520   2.0269   65.016   3.2528   66.958   4.7105   63.245   4.4973   81.670   2.8918   79.371   2.8410 0.000000 0.000000 
1 1 1    0    9   20 o  352.072   2.6175  1238.28   18.405  1203.03   25.301  1277.90   26.823  346.759   3.6491  357.384   3.7536 0.000000 0.000000 
1 1 1    0    9   21 o  129.330   1.9216  167.536   4.9631  168.659   6.9262  166.350   7.1154  129.779   2.6710  128.880   2.7633 0.000000 0.000000 
1 1 1    0    9   22 o  522.355   4.5538  2743.25   44.981  2695.78   77.050  2767.79   55.401  518.812   7.4290  525.898   5.2685 0.000000 0.000000 
1 1 1    0    9   23 o  200.650   2.0094  402.901   8.0601  402.976   11.402  402.827   11.396  200.669   2.8422  200.632   2.8413 0.000000 0.000000 
1 1 1    0    9   24 o  353.623   3.8013  1251.76   26.865  1287.94   38.304  1216.73   37.689  358.656   5.3426  348.589   5.4088 0.000000 0.000000 
1 1 1    0    9   25 o  128.913   2.1462  166.186   5.5208  159.681   7.5959  173.470   8.0381  126.242   3.0123  131.585   3.0580 0.000000 0.000000 
1 1 1    0    9   26 o  142.214   2.0927  202.487   5.9446  199.502   8.2859  205.654   8.5336  141.134   2.9383  143.293   2.9805 0.000000 0.000000 
1 1 1    0    9   27 o   54.724   3.8143   30.770   4.0879   31.708   6.0578   29.986   5.5394   55.458   5.5632   53.990   5.2199 0.000000 0.000000 
1 1 1    0    9   28 o  179.726   2.0284  323.314   7.2853  320.810   10.175  325.947   10.435  179.014   2.8437  180.439   2.8934 0.000000 0.000000 
1 1 1    0    9   29 o   87.017   2.6052   76.131   4.5143   74.629   6.2709   77.746   6.5038   86.126   3.6548   87.908   3.7135 0.000000 0.000000 
1 1 1    0    9   30 o   49.053   4.0777   25.121   3.9012   26.180   5.4722   24.025   5.5631   50.219   5.5672   47.887   5.9596 0.000000 0.000000 
1 1 1    0    9   31 o   56.568   3.6526   32.828   4.0662   31.912   5.6615   33.803   5.8437   55.735   5.1617   57.401   5.1693 0.000000 0.000000 
1 1 1    0    9   32 o  122.137   2.8075  142.372   6.1829  167.284   11.982  133.330   7.2183  128.978   4.6581  115.297   3.1354 0.000000 0.000000 
1 1 1    0    9   33 o   58.603   3.6336   35.092   4.1813   36.474   6.2278   33.957   5.6420   59.627   5.3017   57.579   4.9702 0.000000 0.000000 
1 1 1    0    9   34 o   75.524   3.7006   58.229   5.1072   58.591   6.1589   57.434   9.1384   76.158   4.0679   74.890   6.1829 0.000000 0.000000 
1 1 1    0    9   35 o   52.249   4.0585   28.307   4.1332   31.803   5.9936   25.136   5.7074   55.510   5.4970   48.988   5.9723 0.000000 0.000000 
1 1 1    0    9   36 o  110.349   2.3408  122.165   5.1533  119.461   7.1537  125.082   7.4299  109.080   3.2857  111.617   3.3349 0.000000 0.000000 
1 1 1    0    9   37 o   29.208   7.8361   11.673   4.2782   11.828   6.1612   11.529   5.9451   29.359   11.195   29.057   10.968 0.000000 0.000000 
1 1 1    0    9   38 o   94.892   2.7376   91.149   5.1475   81.558   7.3606  100.329   7.2013   89.914   4.1116   99.870   3.6157 0.000000 0.000000 
1 1 1    0    9   39 o  110.337   2.6247  122.517   5.7741  118.611   8.2077  126.344   8.1246  108.576   3.7898  112.098   3.6322 0.000000 0.000000 
1 1 1    0    9   40 o   12.904   6.2086  -5.4095   5.1562   1.1588   6.4120 -17.4301   8.6743   15.404   9.7938   10.404   7.6332 0.000000 0.000000 
1 1 1    0    9   41 o   67.501   3.7570   46.673   4.9890   52.127   7.1648   41.539   6.9512   71.472   5.0634   63.529   5.5517 0.000000 0.000000 
1 1 1    0    9   42 o   56.667   6.1147   37.544   5.5338   27.370   9.2721   43.173   6.8967   48.515   10.976   64.820   5.3921 0.000000 0.000000 
1 1 1    0    9   43 o   18.186   7.9327   1.9393   5.2487  -0.5504   6.4310   6.9066   9.0837   14.077   9.2810   22.296   12.868 0.000000 0.000000 
1 1 1    0    9   44 o  112.970   2.5930  127.640   5.8226  141.072   8.6980  116.734   7.8378  118.328   3.6832  107.613   3.6509 0.000000 0.000000 
1 1 1    0    9   45 o   53.759   4.7773   31.223   4.6691   22.806   6.5826   39.745   6.6239   45.566   7.8649   61.951   5.4253 0.000000 0.000000 
1 1 1    0    9   46 o   13.435   6.4823  -2.3886   4.9013  -4.7704   8.6517  -1.2630   5.9477   13.984   9.6783   12.887   8.6262 0.000000 0.000000 
1 1 1    0    9   47 o   13.393   6.2851  -0.7546   4.3532  -3.2306   6.5880   1.1644   5.7998   12.407   8.5399   14.378   9.2239 0.000000 0.000000 
1 1 1    0    9   48 o   48.864   5.1995   26.468   4.6949   24.672   7.0548   27.896   6.2900   46.823   8.2435   50.904   6.3391 0.000000 0.000000 
1 1 1    0    9   49 o   21.851   8.0789   4.8770   4.9877   14.650   8.5042  -0.2470   6.1579   30.111   13.415   13.592   9.0067 0.000000 0.000000 
1 1 1    0    9   50 o   14.052   6.7803  -1.4360   5.2188  -4.4029   9.8514  -0.2786   6.1531   14.705   10.214   13.400   8.9201 0.000000 0.000000 
1 1 1    0    9   51 o   18.251   8.1340   1.2457   6.5698   10.017   9.7169  -6.1408   8.9168   23.323   13.363   13.180   9.2773 0.000000 0.000000 
1 1 1    0    9   52 o   18.940   8.4205   5.2993   6.5408   3.6584   9.2012   6.9756   9.2998   17.767   11.474   20.113   12.328 0.000000 0.000000 
1 1 1    0    9   53 o   18.486   8.2846   4.0215   6.7320   9.1953   9.4697  -1.2648   9.5720   21.718   12.864   15.254   10.443 0.000000 0.000000 
1 1 1    0    9   54 o   22.316   8.6096   3.4511   7.0988   20.383   10.454 -11.0346   9.6697   32.625   14.868   12.007   8.6863 0.000000 0.000000 
1 1 1    0   10    0 o  203.277   2.2254  413.138   9.0340  422.156   13.119  405.006   12.458  205.384   3.1956  201.170   3.0981 0.000000 0.000000 
1 1 1    0   10    1 o  1074.31   7.3290 11544.68  157.289 11247.21  216.790 11875.32  228.555  1059.73   10.231  1088.88   10.497 0.000000 0.000000 
1 1 1    0   10    2 o  354.038   3.0590  1253.40   20.417  1256.91   35.376  1251.65   25.001  354.370   4.9936  353.706   3.5349 0.000000 0.000000 
1 1 1    0   10    3 o  155.925   1.3339  242.319   4.1471  255.435   6.1456  231.353   5.6193  159.785   1.9237  152.066   1.8483 0.000000 0.000000 
1 1 1    0   10    4 o  123.652   1.5542  153.024   3.5368  153.126   6.4027  152.979   4.2429  123.657   2.5914  123.646   1.7165 0.000000 0.000000 
1 1 1    0   10    5 o  434.921   3.5113  1892.32   30.538  1892.32   30.538  1892.32   30.538  434.921   3.5113  434.921   3.5113 0.000000 0.000000 
1 1 1    0   10    6 o  389.363   3.1679  1527.09   21.507  1537.55   24.968  1497.02   42.339  392.039   3.1848  386.687   5.4771 0.000000 0.000000 
1 1 1    0   10    7 f  289.600   2.1188  839.053   12.268  845.144   17.453  833.105   17.249  290.639   3.0033  288.561   2.9895 0.000000 0.000000 
1 1 1    0   10    8 o  433.713   3.0409  1882.44   26.372  1885.47   37.326  1879.42   37.265  434.061   4.3005  433.364   4.3005 0.000000 0.000000 
1 1 1    0   10    9 o   36.288   2.8486   12.804   1.8280   12.202   2.1062   14.643   3.6800   34.515   3.0983   38.061   4.7811 0.000000 0.000000 
1 1 1    0   10   10 o  310.860   2.8007  971.396   16.426  954.432   28.264  980.048   20.185  308.755   4.5794  312.966   3.2255 0.000000 0.000000 
1 1 1    0   10   11 o   53.892   2.8941   29.645   3.0711   26.970   4.3653   32.266   4.3215   51.387   4.3058   56.398   3.8681 0.000000 0.000000 
1 1 1    0   10   12 o   71.053   1.5671   50.649   2.2217   51.275   3.1207   50.005   3.1637   71.503   2.1867   70.604   2.2454 0.000000 0.000000 
1 1 1    0   10   13 o  134.748   1.4358  181.658   3.8660  180.021   5.3827  183.403   5.5561  134.122   2.0076  135.375   2.0532 0.000000 0.000000 
1 1 1    0   10   14 o  458.481   4.5575  2104.58   41.764  2101.25   58.458  2108.05   59.687  458.116   6.3830  458.846   6.5069 0.000000 0.000000 
1 1 1    0   10   15 o  541.774   3.7793  2937.17   40.942  2946.47   57.995  2927.94   57.806  542.628   5.3451  540.919   5.3445 0.000000 0.000000 
1 1 1    0   10   16 o  141.803   1.8529  203.106   5.0231  207.707   6.2897  195.003   8.3463  144.066   2.1840  139.540   2.9937 0.000000 0.000000 
1 1 1    0   10   17 o  124.701   1.6193  155.764   4.0332  160.057   5.6628  151.343   5.7456  126.450   2.2407  122.951   2.3384 0.000000 0.000000 
1 1 1    0   10   18 o  574.943   4.0131  3306.87   46.126  3354.31   66.067  3261.75   64.428  578.964   5.7069  570.922   5.6437 0.000000 0.000000 
1 1 1    0   10   19 o  122.322   1.7996  149.727   4.3967  145.893   6.1156  153.828   6.3254  120.701   2.5358  123.943   2.5541 0.000000 0.000000 
1 1 1    0   10   20 o  587.261   4.1074  3451.29   48.230  3472.00   68.506  3430.94   67.914  589.008   5.8166  585.515   5.8008 0.000000 0.000000 
1 1 1    0   10   21 o  282.615   2.2643  798.123   12.781  778.577   17.588  819.994   18.605  278.954   3.1534  286.275   3.2504 0.000000 0.000000 
1 1 1    0   10   22 o  208.974   2.5448  440.294   9.8742  428.721   17.469  445.728   11.970  206.896   4.2255  211.051   2.8369 0.000000 0.000000 
1 1 1    0   10   23 o  264.570   2.2270  700.358   11.780  709.042   16.720  691.800   16.598  266.200   3.1415  262.941   3.1573 0.000000 0.000000 
1 1 1    0   10   24 o   14.615   6.6482  -0.7839   4.7067  -7.6270   7.7150   3.2730   5.9403   12.185   8.5924   17.045   10.147 0.000000 0.000000 
1 1 1    0   10   25 o  126.553   2.8123  158.526   6.5201  155.314   7.7675  166.186   11.996  124.490   3.1241  128.617   4.6771 0.000000 0.000000 
1 1 1    0   10   26 o  299.707   2.9415  888.270   16.455  869.251   19.867  929.813   29.362  294.718   3.3715  304.697   4.8210 0.000000 0.000000 
1 1 1    0   10   27 o  152.279   2.0375  232.241   6.1988  238.761   8.7758  225.749   8.7571  154.418   2.8437  150.141   2.9188 0.000000 0.000000 
1 1 1    0   10   28 o  291.870   2.3954  852.510   13.977  864.728   19.944  840.716   19.594  293.925   3.3937  289.815   3.3815 0.000000 0.000000 
1 1 1    0   10   29 o   71.477   2.9984   51.616   4.2489   48.019   5.9078   55.471   6.1153   68.857   4.3250   74.097   4.1539 0.000000 0.000000 
1 1 1    0   10   30 o  220.306   2.1161  485.682   9.3179  475.961   13.021  495.883   13.339  218.047   2.9872  222.565   2.9980 0.000000 0.000000 
1 1 1    0   10   31 o   77.417   2.8327   60.491   4.3605   59.544   6.1754   61.432   6.1580   76.801   4.0441   78.033   3.9675 0.000000 0.000000 
1 1 1    0   10   32 o  195.040   2.6042  380.004   9.4576  384.566   16.802  377.888   11.443  195.820   4.2947  194.260   2.9467 0.000000 0.000000 
1 1 1    0   10   33 o   96.808   2.9286   93.599   5.4113   97.073   9.1292   91.717   6.7188   98.096   4.6759   95.520   3.5274 0.000000 0.000000 
1 1 1    0   10   34 o  136.215   2.7714  188.951   6.9643  193.489   8.4352  179.234   12.343  138.936   3.0389  133.494   4.6355 0.000000 0.000000 
1 1 1    0   10   35 o   46.027   5.9670   23.534   4.5843   23.953   5.6207   22.701   7.9234   47.739   6.0437   44.316   10.291 0.000000 0.000000 
1 1 1    0   10   36 o   41.823   5.7705   19.959   4.1410   14.693   5.8738   25.163   5.8389   34.709   9.7833   48.937   6.1220 0.000000 0.000000 
1 1 1    0   10   37 o   11.156   5.4844  -4.3615   4.1024  -4.4052   5.8047  -4.3179   5.7988   11.140   7.7460   11.172   7.7662 0.000000 0.000000 
1 1 1    0   10   38 o   39.530   7.4910   17.316   4.9133   24.641   8.6704   13.851   5.9631   45.956   10.873   33.103   10.307 0.000000 0.000000 
1 1 1    0   10   39 o   92.547   2.8656   86.195   5.2756   92.110   7.6514   80.835   7.2839   95.591   4.0175   89.503   4.0873 0.000000 0.000000 
1 1 1    0   10   40 f   64.605   3.9874   43.102   5.0302   36.738   7.0684   49.631   7.1599   59.509   6.0519   69.701   5.1935 0.000000 0.000000 
1 1 1    0   10   41 o   16.023   10.049   1.8380   6.5142   1.8380   6.5142   1.8380   6.5142   16.023   10.049   16.023   10.049 0.000000 0.000000 
1 1 1    0   10   42 o   95.189   2.8429   91.346   5.3881   95.231   7.7742   87.754   7.4745   97.145   4.0162   93.232   4.0247 0.000000 0.000000 
1 1 1    0   10   43 o   15.937   10.024   1.7712   6.5393   1.7712   6.5393   1.7712   6.5393   15.937   10.024   15.937   10.024 0.000000 0.000000 
1 1 1    0   10   44 o   19.565   7.8314   5.4649   4.6756   4.3749   6.6619   6.5230   6.5638   18.367   10.831   20.763   11.315 0.000000 0.000000 
1 1 1    0   10   45 o   97.371   2.9252   96.108   5.6683   94.777   8.1739   97.341   7.8672   96.684   4.2447   98.057   4.0262 0.000000 0.000000 
1 1 1    0   10   46 o   27.753   7.3366   10.987   4.3315   5.9273   6.1705   15.902   6.0818   19.694   10.890   35.812   9.8348 0.000000 0.000000 
1 1 1    0   10   47 o   32.814   8.4579   13.848   5.2322   9.1471   6.4639   22.781   8.9105   23.875   11.620   41.754   12.293 0.000000 0.000000 
1 1 1    0   10   48 o   17.804   7.0874   2.8576   4.4735  -3.3332   6.3236   9.0595   6.3293   11.988   8.2894   23.620   11.498 0.000000 0.000000 
1 1 1    0   10   49 o   18.930   10.727   5.6612   6.1829   5.6612   6.1829   5.6612   6.1829   18.930   10.727   18.930   10.727 0.000000 0.000000 
1 1 1    0   10   50 o   17.166   7.8841   1.6726   6.3813  -1.7628   9.1165   4.9728   8.9353   15.228   10.348   19.104   11.898 0.000000 0.000000 
1 1 1    0   10   51 o   34.054   14.594   19.840   10.097   19.840   10.097   19.840   10.097   34.054   14.594   34.054   14.594 0.000000 0.000000 
1 1 1    0   10   52 o   20.162   8.5709   5.0189   6.7521  -2.6136   9.3529   13.327   9.7578   14.587   10.085   25.738   13.861 0.000000 0.000000 
1 1 1    0   10   53 o   21.629   8.3963   4.5812   6.3987   17.631   9.5648  -5.9900   8.6087   30.612   14.206   12.646   8.9541 0.000000 0.000000 
1 1 1    0   10   54 o   12.508   6.3076  -8.2653   6.5723 -13.9527   9.8581  -3.7148   8.8179   11.461   8.3565   13.556   9.4506 0.000000 0.000000 
1 1 1    0   11    1 o   71.195   1.5215   50.324   2.0328   52.305   3.5716   49.376   2.4723   72.191   2.4801   70.200   1.7634 0.000000 0.000000 
1 1 1    0   11    2 o   87.293   1.8158   76.187   3.1546   79.118   4.6783   73.744   4.2718   88.825   2.6385   85.761   2.4952 0.000000 0.000000 
1 1 1    0   11    3 o  455.422   3.1776  2075.13   28.933  2094.49   41.328  2056.52   40.518  457.504   4.5176  453.341   4.4698 0.000000 0.000000 
1 1 1    0   11    4 o  166.451   1.7105  279.900   5.4599  286.965   6.8646  267.735   9.0077  169.357   2.0273  163.544   2.7556 0.000000 0.000000 
1 1 1    0   11    5 o  465.567   3.2476  2168.86   30.230  2150.62   42.394  2187.73   43.118  463.577   4.5735  467.557   4.6120 0.000000 0.000000 
1 1 1    0   11    6 o  512.346   4.1111  2635.85   36.576  2643.85   42.333  2612.26   72.649  514.035   4.1183  510.658   7.1163 0.000000 0.000000 
1 1 1    0   11    7 o  228.553   2.0549  525.525   8.0926  528.281   9.3357  517.197   16.231  229.805   2.0316  227.300   3.5724 0.000000 0.000000 
1 1 1    0   11    8 o  268.183   2.0079  719.591   10.767  723.224   15.280  716.008   15.174  268.856   2.8425  267.511   2.8368 0.000000 0.000000 
1 1 1    0   11    9 o  173.071   1.5096  299.680   5.2232  297.668   7.3338  301.751   7.4407  172.481   2.1267  173.660   2.1431 0.000000 0.000000 
1 1 1    0   11   10 o  478.354   4.1153  2297.87   37.197  2270.32   63.907  2311.98   45.744  476.078   6.7148  480.629   4.7598 0.000000 0.000000 
1 1 1    0   11   11 o   15.746   4.9493   3.4481   1.6483   2.6892   2.1518   4.5260   2.5643   13.480   6.6811   18.011   7.3037 0.000000 0.000000 
1 1 1    0   11   12 o  400.354   2.8507  1603.67   22.819  1616.46   32.470  1591.18   32.076  401.932   4.0402  398.776   4.0228 0.000000 0.000000 
1 1 1    0   11   13 o  546.496   4.6310  3004.12   48.189  2942.83   81.301  3037.32   59.832  542.082   7.5022  550.910   5.4315 0.000000 0.000000 
1 1 1    0   11   14 o   19.108   6.2396   4.5815   2.3431   3.6848   2.7082   7.2510   4.6728   15.809   7.5403   22.407   9.9437 0.000000 0.000000 
1 1 1    0   11   15 o  354.484   2.5822  1256.71   18.295  1240.64   25.458  1273.89   26.311  352.141   3.6155  356.827   3.6877 0.000000 0.000000 
1 1 1    0   11   16 o  255.142   2.4518  649.933   11.751  647.074   14.329  655.807   20.533  254.317   2.8179  255.967   4.0131 0.000000 0.000000 
1 1 1    0   11   17 o  109.787   1.6813  120.760   3.6863  123.744   5.1866  117.714   5.2402  111.163   2.3352  108.411   2.4195 0.000000 0.000000 
1 1 1    0   11   18 o   52.921   2.8360   28.674   2.9433   30.375   4.0041   26.675   4.3411   54.738   3.6916   51.104   4.3063 0.000000 0.000000 
1 1 1    0   11   19 o   96.502   1.9939   93.437   3.8351   94.584   5.2974   92.174   5.5594   97.134   2.7316   95.870   2.9053 0.000000 0.000000 
1 1 1    0   11   20 o  377.868   2.7875  1427.45   21.046  1398.25   29.119  1459.39   30.453  373.826   3.8957  381.910   3.9879 0.000000 0.000000 
1 1 1    0   11   21 o  231.562   2.0558  536.400   9.5159  550.788   13.570  522.480   13.348  234.619   2.8930  228.506   2.9217 0.000000 0.000000 
1 1 1    0   11   22 o  273.148   2.8560  736.713   14.325  772.192   26.342  721.813   17.070  277.709   4.7458  268.587   3.1788 0.000000 0.000000 
1 1 1    0   11   23 o   14.095   6.5077  -0.6485   4.4710  -5.0206   7.3489   1.9208   5.6335   12.815   8.8861   15.375   9.5100 0.000000 0.000000 
1 1 1    0   11   24 o   64.187   3.3167   41.760   4.2045   39.997   5.7371   43.805   6.1796   62.719   4.6238   65.654   4.7562 0.000000 0.000000 
1 1 1    0   11   25 f  204.708   2.6006  420.829   9.8166  422.748   11.809  416.539   17.660  205.521   2.8742  203.895   4.3350 0.000000 0.000000 
1 1 1    0   11   26 o  123.205   2.2155  152.117   5.4504  156.016   7.7560  148.313   7.6610  124.769   3.1124  121.641   3.1537 0.000000 0.000000 
1 1 1    0   11   27 o  107.304   2.2698  115.468   4.8601  114.383   6.7761  116.617   6.9747  106.787   3.1789  107.821   3.2408 0.000000 0.000000 
1 1 1    0   11   28 o  181.758   2.0103  330.659   7.3025  339.946   10.409  321.656   10.248  184.274   2.8258  179.242   2.8602 0.000000 0.000000 
1 1 1    0   11   29 o   25.063   6.5171   8.3606   3.7508   13.952   5.2745   2.6402   5.3349   34.330   8.9070   15.796   9.5161 0.000000 0.000000 
1 1 1    0   11   30 o  131.381   2.1001  172.919   5.5105  178.847   7.8619  167.194   7.7259  133.600   2.9455  129.163   2.9943 0.000000 0.000000 
1 1 1    0   11   31 o   18.455   7.0613   4.6587   3.7543   2.5258   5.3559   6.7193   5.2642   15.675   9.4863   21.235   10.462 0.000000 0.000000 
1 1 1    0   11   32 f   50.632   6.6031   32.267   4.7988   20.861   8.7571   37.162   5.7369   40.928   12.297   60.336   4.8141 0.000000 0.000000 
1 1 1    0   11   33 o   93.080   2.5129   87.130   4.6628   86.139   6.6083   88.113   6.5801   92.546   3.5819   93.614   3.5254 0.000000 0.000000 
1 1 1    0   11   34 o   42.541   5.5882   20.247   4.1965   23.539   5.8482   16.752   6.0253   47.172   6.3803   37.910   9.1762 0.000000 0.000000 
1 1 1    0   11   35 o  107.233   2.4876  115.617   5.3140  117.507   7.3488  113.545   7.6934  108.171   3.4043  106.295   3.6281 0.000000 0.000000 
1 1 1    0   11   36 o   90.552   2.6731   82.488   4.8137   75.811   6.6967   89.628   6.9243   86.728   3.8774   94.376   3.6806 0.000000 0.000000 
1 1 1    0   11   37 o   39.578   6.2914   18.075   4.3217   21.421   6.1071   14.719   6.1166   44.740   7.3301   34.416   10.227 0.000000 0.000000 
1 1 1    0   11   38 o   28.065   7.8971   11.108   4.3761   9.1239   6.2713   12.991   6.1094   24.729   11.502   31.401   10.824 0.000000 0.000000 
1 1 1    0   11   39 o  145.151   2.3262  211.174   6.7410  216.952   9.7490  205.881   9.3312  147.051   3.3186  143.252   3.2607 0.000000 0.000000 
1 1 1    0   11   40 o   25.994   8.2112   9.9861   4.6802   7.5576   6.7121   12.284   6.5293   22.348   11.646   29.640   11.579 0.000000 0.000000 
1 1 1    0   11   41 o   67.774   5.3848   47.093   7.2087   47.093   7.2087   47.093   7.2087   67.774   5.3848   67.774   5.3848 0.000000 0.000000 
1 1 1    0   11   42 o   32.065   8.0429   13.817   4.6969   12.595   6.5725   15.094   6.7148   30.048   11.588   34.082   11.156 0.000000 0.000000 
1 1 1    0   11   43 o   57.843   9.3739   36.267   10.127   36.267   10.127   36.267   10.127   57.843   9.3739   57.843   9.3739 0.000000 0.000000 
1 1 1    0   11   44 o   33.779   7.7183   14.883   4.6005   13.912   6.3639   15.947   6.6582   32.271   11.011   35.286   10.818 0.000000 0.000000 
1 1 1    0   11   45 o   14.354   6.5366  -0.9449   4.4344   4.0642   6.4394  -5.4629   6.1155   17.792   10.577   10.915   7.6833 0.000000 0.000000 
1 1 1    0   11   46 o   48.245   5.2329   25.434   4.4879   32.951   6.6183   19.035   6.1062   55.892   6.0450   40.599   8.5435 0.000000 0.000000 
1 1 1    0   11   47 f   49.903   4.7222   26.576   4.5790   28.920   6.6332   24.441   6.3290   51.854   6.5666   47.952   6.7879 0.000000 0.000000 
1 1 1    0   11   48 o   26.916   8.8142   11.772   5.1998   10.343   9.4633   12.390   6.2234   24.666   13.544   29.166   11.283 0.000000 0.000000 
1 1 1    0   11   49 o   48.256   6.9042   25.131   6.4565   25.131   6.4565   25.131   6.4565   48.256   6.9042   48.256   6.9042 0.000000 0.000000 
1 1 1    0   11   50 o   18.550   7.9614   1.7324   6.2581  -7.8542   8.9852   10.764   8.7214   12.706   9.0306   24.395   13.114 0.000000 0.000000 
1 1 1    0   11   51 f   31.299   14.040   17.163   9.3151   17.163   9.3151   17.163   9.3151   31.299   14.040   31.299   14.040 0.000000 0.000000 
1 1 1    0   11   52 o   13.685   6.7727  -4.2414   6.3823  -5.7745   9.9288  -3.1619   8.3316   13.839   9.7556   13.530   9.3973 0.000000 0.000000 
1 1 1    0   11   53 o   15.164   7.3087  -2.8366   6.6356   4.8436   9.5367 -10.0447   9.2389   18.389   11.808   11.939   8.6168 0.000000 0.000000 
1 1 1    0   11   54 o   13.829   6.8469  -4.7153   6.7327   0.3949   9.3265 -10.2766   9.7293   15.536   10.524   12.122   8.7617 0.000000 0.000000 
1 1 1    0   12    0 o  154.018   2.7298  237.459   8.4028  237.459   8.4028  237.459   8.4028  154.018   2.7298  154.018   2.7298 0.000000 0.000000 
1 1 1    0   12    1 o  182.860   1.8522  333.954   6.3674  332.648   7.7724  336.621   11.104  182.340   2.1319  183.379   3.0294 0.000000 0.000000 
1 1 1    0   12    2 o  143.438   1.3460  205.635   3.8572  212.164   5.5828  199.671   5.3353  145.615   1.9177  141.262   1.8892 0.000000 0.000000 
1 1 1    0   12    3 o   97.103   1.8200   94.396   3.5317   94.396   3.5317   94.396   3.5317   97.103   1.8200   97.103   1.8200 0.000000 0.000000 
1 1 1    0   12    4 o  456.625   3.1957  2082.84   29.137  2155.58   42.602  2018.91   39.938  464.099   4.5908  449.152   4.4469 0.000000 0.000000 
1 1 1    0   12    5 o   82.415   1.6970   68.810   2.5868   70.024   3.1342   66.214   4.5818   83.614   1.8763   81.217   2.8282 0.000000 0.000000 
1 1 1    0   12    6 o   76.715   1.6512   58.170   2.0605   57.562   2.3135   60.501   4.5308   75.821   1.5270   77.609   2.9280 0.000000 0.000000 
1 1 1    0   12    7 o  361.431   2.9849  1317.06   18.817  1327.29   21.855  1287.77   37.000  364.240   3.0005  358.622   5.1611 0.000000 0.000000 
1 1 1    0   12    8 o  313.321   2.6622  977.801   14.268  973.482   16.363  991.506   29.148  311.947   2.6231  314.695   4.6334 0.000000 0.000000 
1 1 1    0   12    9 o  138.758   1.8172  187.701   4.5476  204.496   8.6961  181.379   5.3352  142.889   3.0460  134.627   1.9825 0.000000 0.000000 
1 1 1    0   12   10 o  240.920   2.3555  575.643   10.469  594.469   19.028  567.469   12.537  243.685   3.9065  238.155   2.6329 0.000000 0.000000 
1 1 1    0   12   11 o  215.247   1.7540  463.549   7.5488  465.145   10.686  461.959   10.665  215.617   2.4788  214.877   2.4824 0.000000 0.000000 
1 1 1    0   12   12 f  427.878   3.6901  1831.67   29.877  1834.65   51.359  1830.15   36.732  428.080   6.0014  427.675   4.2953 0.000000 0.000000 
1 1 1    0   12   13 o  303.406   2.2603  920.642   13.708  907.887   19.100  934.192   19.686  301.240   3.1710  305.572   3.2220 0.000000 0.000000 
1 1 1    0   12   14 o  429.542   3.7615  1844.82   30.302  1841.48   36.918  1851.70   53.049  429.009   4.3037  430.075   6.1703 0.000000 0.000000 
1 1 1    0   12   15 f  192.966   2.0895  373.813   7.6168  376.217   9.3672  369.122   13.086  193.911   2.4162  192.021   3.4098 0.000000 0.000000 
1 1 1    0   12   16 o  259.997   2.0549  676.122   10.678  669.910   14.871  682.733   15.343  258.765   2.8743  261.228   2.9375 0.000000 0.000000 
1 1 1    0   12   17 o  182.586   1.7177  333.377   6.2671  347.876   8.9755  319.583   8.7545  186.461   2.4077  178.712   2.4504 0.000000 0.000000 
1 1 1    0   12   18 o  517.260   3.6473  2676.40   37.712  2643.32   52.556  2711.51   54.144  513.968   5.1139  520.551   5.2019 0.000000 0.000000 
1 1 1    0   12   19 o  159.605   1.7978  254.497   5.7102  250.259   7.6926  259.697   8.5217  158.133   2.4336  161.078   2.6468 0.000000 0.000000 
1 1 1    0   12   20 o  281.798   2.2609  794.519   12.738  792.721   17.895  796.365   18.136  281.476   3.1797  282.120   3.2151 0.000000 0.000000 
1 1 1    0   12   21 o  377.301   2.8060  1424.41   21.169  1426.11   29.869  1422.70   30.006  377.527   3.9568  377.074   3.9797 0.000000 0.000000 
1 1 1    0   12   22 o  128.327   2.0292  164.960   5.1941  165.141   7.1525  164.758   7.5552  128.408   2.7880  128.247   2.9490 0.000000 0.000000 
1 1 1    0   12   23 o  159.898   2.2831  257.977   7.1545  245.608   11.122  266.707   9.3443  156.575   3.5559  163.221   2.8644 0.000000 0.000000 
1 1 1    0   12   24 o   43.290   5.4634   20.763   4.1792   24.499   5.8546   16.881   5.9677   48.299   6.2266   38.280   8.9791 0.000000 0.000000 
1 1 1    0   12   25 o   34.816   8.8850   14.272   5.3401   14.272   5.3401   14.272   5.3401   34.816   8.8850   34.816   8.8850 0.000000 0.000000 
1 1 1    0   12   26 o  221.906   2.1183  492.414   9.3932  509.129   13.526  476.843   13.054  225.542   2.9997  218.270   2.9917 0.000000 0.000000 
1 1 1    0   12   27 o   49.138   4.1839   25.212   4.0119   24.795   5.6217   25.645   5.7271   48.707   5.9157   49.569   5.9181 0.000000 0.000000 
1 1 1    0   12   28 f  213.955   2.0850  458.262   8.9178  461.690   12.584  454.804   12.639  214.760   2.9310  213.149   2.9662 0.000000 0.000000 
1 1 1    0   12   29 o   9.1934   4.6560  -7.0357   3.6028  -4.6361   5.1842  -9.2773   5.0106   10.197   7.1475   8.1902   5.9688 0.000000 0.000000 
1 1 1    0   12   30 o  123.973   2.1497  154.073   5.3226  151.602   7.5156  156.558   7.5391  122.972   3.0600  124.974   3.0202 0.000000 0.000000 
1 1 1    0   12   31 o   74.739   2.9624   56.239   4.3698   65.555   6.3904   48.057   5.9888   80.622   3.9839   68.856   4.3853 0.000000 0.000000 
1 1 1    0   12   32 o  124.764   2.5535  157.521   6.1342  151.199   9.9959  161.340   7.7692  122.671   4.0842  126.857   3.0661 0.000000 0.000000 
1 1 1    0   12   33 o  207.184   2.1448  429.896   8.8823  431.815   12.662  428.036   12.464  207.637   3.0504  206.730   3.0159 0.000000 0.000000 
1 1 1    0   12   34 o  110.596   2.8490  123.747   5.9848  125.509   7.4423  120.520   10.068  111.819   3.3344  109.372   4.6206 0.000000 0.000000 
1 1 1    0   12   35 o   13.144   6.3127  -2.7110   4.7200  -0.4709   5.7095  -7.5469   8.3888   13.383   8.7941   12.904   9.0589 0.000000 0.000000 
1 1 1    0   12   36 o  171.995   2.1485  296.439   7.3852  292.910   10.402  300.026   10.487  170.962   3.0445  173.029   3.0324 0.000000 0.000000 
1 1 1    0   12   37 o   54.158   4.3580   30.878   4.5579   26.304   6.5017   35.298   6.3913   49.813   6.7163   58.503   5.5552 0.000000 0.000000 
1 1 1    0   12   38 o   24.407   7.8593   8.6105   4.3864   11.810   6.2925   5.5863   6.1179   29.131   11.364   19.684   10.860 0.000000 0.000000 
1 1 1    0   12   39 o   78.841   3.2410   63.046   5.0692   60.223   7.1945   65.828   7.1435   77.041   4.7056   80.640   4.4579 0.000000 0.000000 
1 1 1    0   12   40 o   21.680   8.3381   6.9253   5.2368   3.1875   9.0620   8.7994   6.4167   19.251   11.986   24.109   11.595 0.000000 0.000000 
1 1 1    0   12   41 o   13.157   6.5592  -6.6825   5.1810  -2.5664   9.8188  -8.2708   6.0993   16.419   11.017   9.8952   7.1218 0.000000 0.000000 
1 1 1    0   12   42 o   60.043   5.0211   36.103   5.6014   32.321   6.7958   44.117   9.8927   55.551   6.2534   64.535   7.8575 0.000000 0.000000 
1 1 1    0   12   43 o   15.420   6.9132   0.8575   4.5968  -1.7553   6.4298   3.5890   6.5743   13.269   8.9071   17.570   10.575 0.000000 0.000000 
1 1 1    0   12   44 o   15.125   6.4582  -4.2732   4.5120   7.6104   6.4141 -15.9138   6.3482   22.082   11.414   8.1687   6.0462 0.000000 0.000000 
1 1 1    0   12   45 o   10.966   5.4496  -5.3497   4.3227  -6.1076   6.0252  -4.5458   6.2054   10.507   7.4516   11.424   7.9541 0.000000 0.000000 
1 1 1    0   12   46 o   11.136   5.5319  -5.2318   4.3984  -3.3179   6.1982  -7.1732   6.2425   11.938   8.2388   10.333   7.3843 0.000000 0.000000 
1 1 1    0   12   47 o   24.212   8.0208   9.2473   4.3279   10.194   6.2528   8.3766   5.9963   25.570   11.503   22.854   11.181 0.000000 0.000000 
1 1 1    0   12   48 o   24.133   7.6663   9.4668   5.1318  -0.5073   9.1969   13.976   6.1841   16.284   10.856   31.981   10.827 0.000000 0.000000 
1 1 1    0   12   49 o   28.981   9.3590   12.955   6.2478   20.985   9.8735   7.5922   8.0688   36.706   14.215   21.255   12.178 0.000000 0.000000 
1 1 1    0   12   50 o   20.285   8.4505   4.9270   6.2172   11.986   9.1918  -1.0259   8.4410   25.565   13.542   15.004   10.113 0.000000 0.000000 
1 1 1    0   12   51 o   14.625   7.1068  -2.3108   6.3842  -2.3147   9.3635  -2.3075   8.7274   14.870   10.220   14.380   9.8784 0.000000 0.000000 
1 1 1    0   12   52 o   23.025   9.1819   9.6047   6.8853   15.764   9.8344   3.6826   9.6430   28.202   14.231   17.848   11.606 0.000000 0.000000 
1 1 1    0   12   53 o   19.652   8.7273   6.6168   6.9696   7.7388   9.9171   5.5218   9.7970   20.422   12.625   18.882   12.053 0.000000 0.000000 
1 1 1    0   12   54 o   19.063   8.4889   6.9991   6.6485   6.7754   9.5096   7.2129   9.2986   18.928   11.983   19.197   12.027 0.000000 0.000000 
1 1 1    0   13    1 o  360.646   3.6462  1301.48   26.293  1301.48   26.293  1301.48   26.293  360.646   3.6462  360.646   3.6462 0.000000 0.000000 
1 1 1    0   13    2 o  123.820   1.8789  153.433   4.6505  153.433   4.6505  153.433   4.6505  123.820   1.8789  123.820   1.8789 0.000000 0.000000 
1 1 1    0   13    3 o  514.314   4.3687  2680.13   43.118  2766.18   54.357  2534.10   70.811  525.692   5.1712  502.937   7.0428 0.000000 0.000000 
1 1 1    0   13    4 o  352.234   2.5284  1240.76   17.801  1217.89   24.743  1265.29   25.627  348.873   3.5470  355.596   3.6043 0.000000 0.000000 
1 1 1    0   13    5 o  403.493   2.8553  1628.64   23.030  1652.73   33.055  1605.91   32.105  406.391   4.0678  400.596   4.0081 0.000000 0.000000 
1 1 1    0   13    6 o  221.792   2.1624  492.933   9.0421  494.187   11.086  490.441   15.630  222.244   2.4947  221.340   3.5327 0.000000 0.000000 
1 1 1    0   13    7 o  181.923   1.8203  332.101   5.6784  332.949   6.5312  329.477   11.493  182.436   1.7904  181.410   3.1698 0.000000 0.000000 
1 1 1    0   13    8 o  327.218   2.9342  1067.48   17.993  1059.80   21.876  1083.54   31.634  325.453   3.3616  328.983   4.8102 0.000000 0.000000 
1 1 1    0   13    9 o   63.756   2.1396   40.260   2.5034   39.240   2.9901   42.649   4.5778   62.501   2.3998   65.011   3.5429 0.000000 0.000000 
1 1 1    0   13   10 o   18.993   4.7927   4.7028   1.7486   3.2374   2.3587   6.4907   2.6054   14.823   7.0406   23.162   6.5047 0.000000 0.000000 
1 1 1    0   13   11 f  158.562   1.5373  251.505   4.8724  255.776   6.9671  247.416   6.8166  159.880   2.1798  157.244   2.1684 0.000000 0.000000 
1 1 1    0   13   12 o  180.801   1.9107  327.419   6.6685  326.073   10.949  328.213   8.4078  180.487   3.0351  181.115   2.3220 0.000000 0.000000 
1 1 1    0   13   13 o  396.406   3.5010  1572.77   26.066  1573.06   31.816  1572.17   45.457  396.516   4.0128  396.297   5.7380 0.000000 0.000000 
1 1 1    0   13   14 o   13.363   7.6329   2.3434   3.1590   2.3434   3.1590   2.3434   3.1590   13.363   7.6329   13.363   7.6329 0.000000 0.000000 
1 1 1    0   13   15 o  533.240   3.7389  2842.81   39.838  2783.49   55.117  2907.71   57.647  527.422   5.2263  539.058   5.3482 0.000000 0.000000 
1 1 1    0   13   16 o  149.378   2.1165  226.088   5.9434  215.477   10.205  231.534   7.3114  146.656   3.4835  152.100   2.4048 0.000000 0.000000 
1 1 1    0   13   17 o  607.481   4.2346  3688.83   51.388  3600.97   70.839  3786.42   74.660  599.859   5.9059  615.103   6.0702 0.000000 0.000000 
1 1 1    0   13   18 o  453.878   3.2496  2061.32   29.491  2065.79   41.662  2056.82   41.752  454.372   4.5857  453.383   4.6056 0.000000 0.000000 
1 1 1    0   13   19 o  127.666   1.9226  163.696   4.8897  173.939   6.8196  152.859   7.0147  131.802   2.5893  123.530   2.8426 0.000000 0.000000 
1 1 1    0   13   20 o  174.680   1.8867  305.402   6.5867  306.434   9.2322  304.332   9.4002  174.983   2.6394  174.378   2.6968 0.000000 0.000000 
1 1 1    0   13   21 o   90.548   2.4894   82.223   4.4744   80.756   6.0324   84.017   6.6714   89.666   3.3742   91.431   3.6610 0.000000 0.000000 
1 1 1    0   13   22 f  218.863   2.4139  482.239   10.283  467.035   16.406  492.076   13.196  215.977   3.8007  221.748   2.9768 0.000000 0.000000 
1 1 1    0   13   23 o   54.241   4.9731   29.041   4.9586   34.444   9.0152   26.698   5.9374   57.881   7.9257   50.601   6.0092 0.000000 0.000000 
1 1 1    0   13   24 o  244.731   2.6323  595.338   12.086  587.413   14.692  611.930   21.258  242.274   3.0331  247.188   4.3030 0.000000 0.000000 
1 1 1    0   13   25 o   56.862   4.9730   33.841   4.8134   34.209   5.6662   32.885   9.1233   57.833   4.9690   55.891   8.6159 0.000000 0.000000 
1 1 1    0   13   26 o  269.768   2.2731  728.067   12.258  746.792   17.530  710.151   17.147  273.162   3.2097  266.373   3.2196 0.000000 0.000000 
1 1 1    0   13   27 o  175.777   1.9906  309.216   6.9913  305.327   9.7252  313.375   10.058  174.635   2.7860  176.919   2.8441 0.000000 0.000000 
1 1 1    0   13   28 o   67.603   3.1561   46.371   4.2247   43.950   5.9651   48.807   5.9843   65.784   4.5787   69.422   4.3452 0.000000 0.000000 
1 1 1    0   13   29 o   17.280   6.9370   4.0121   3.6612   4.2841   5.1084   3.7248   5.2500   17.596   9.8352   16.964   9.7856 0.000000 0.000000 
1 1 1    0   13   30 o  141.781   2.0521  201.395   5.8132  204.605   8.2412  198.216   8.2010  142.908   2.8860  140.653   2.9181 0.000000 0.000000 
1 1 1    0   13   31 o   52.240   4.7512   29.074   4.4844   26.592   7.4604   30.479   5.6112   50.077   7.9225   54.403   5.2470 0.000000 0.000000 
1 1 1    0   13   32 o  141.289   2.1366  199.843   6.0272  206.006   8.7273  194.224   8.3338  143.369   3.0467  139.209   2.9964 0.000000 0.000000 
1 1 1    0   13   33 o  115.085   2.9990  129.038   6.3206  143.755   11.777  123.084   7.4907  119.446   4.9483  110.724   3.3896 0.000000 0.000000 
1 1 1    0   13   34 f  283.582   2.4222  804.711   13.722  786.114   18.949  825.218   19.898  280.145   3.3831  287.019   3.4674 0.000000 0.000000 
1 1 1    0   13   35 o   99.756   3.1913   98.072   5.8550   94.562   6.9869  106.349   10.730   96.963   3.6138  102.548   5.2609 0.000000 0.000000 
1 1 1    0   13   36 o   45.504   4.8909   21.774   4.2241   20.372   5.8853   23.263   6.0663   43.529   7.3081   47.479   6.5019 0.000000 0.000000 
1 1 1    0   13   37 o   92.589   2.7995   86.436   5.1619   88.078   7.2579   84.755   7.3429   93.495   3.8960   91.682   4.0212 0.000000 0.000000 
1 1 1    0   13   38 o   19.110   7.4030   4.2070   4.5131  -0.5556   6.4897   8.6674   6.2805   14.208   9.3508   24.013   11.479 0.000000 0.000000 
1 1 1    0   13   39 o  131.137   2.4356  172.708   6.3763  172.936   8.9155  172.468   9.1229  131.233   3.4019  131.042   3.4864 0.000000 0.000000 
1 1 1    0   13   40 o   84.634   3.8672   77.688   5.9424   59.500   9.9139   87.886   7.4239   75.935   6.6239   93.333   3.9929 0.000000 0.000000 
1 1 1    0   13   41 o   79.655   3.3844   64.264   5.3346   71.575   7.7791   57.774   7.3296   83.995   4.6608   75.314   4.9086 0.000000 0.000000 
1 1 1    0   13   42 f   63.938   6.0423   43.882   7.2711   37.192   10.376   50.337   10.192   58.633   9.4637   69.244   7.5151 0.000000 0.000000 
1 1 1    0   13   43 o   55.040   6.2501   34.343   5.1740   35.514   6.0006   30.948   10.215   58.644   5.1935   51.435   11.370 0.000000 0.000000 
1 1 1    0   13   44 o   20.058   8.3362   4.2622   5.2388   1.9320   6.3311   9.3226   9.3299   15.731   9.8819   24.385   13.428 0.000000 0.000000 
1 1 1    0   13   45 o   53.775   4.4466   30.728   4.6571   28.465   6.6059   32.964   6.5665   51.580   6.5760   55.970   5.9872 0.000000 0.000000 
1 1 1    0   13   46 o  112.247   3.1941  125.092   6.7479  118.796   8.1932  138.369   11.897  108.257   3.7943  116.238   5.1393 0.000000 0.000000 
1 1 1    0   13   47 o   73.002   4.4283   55.240   5.9955   58.646   10.513   53.598   7.2987   74.072   7.2225   71.931   5.1257 0.000000 0.000000 
1 1 1    0   13   48 o  105.522   3.4817  115.430   6.8078  111.291   11.912  117.438   8.2964  103.565   5.7887  107.479   3.8705 0.000000 0.000000 
1 1 1    0   13   49 o   12.938   6.4697  -7.0672   6.2579 -10.5360   9.0910  -3.9433   8.6273   12.031   8.6652   13.844   9.6093 0.000000 0.000000 
1 1 1    0   13   50 o   15.334   10.342  -0.9253   8.8523  -0.9253   8.8523  -0.9253   8.8523   15.334   10.342   15.334   10.342 0.000000 0.000000 
1 1 1    0   13   51 o   17.104   7.9196   2.0867   6.5747   5.1053   9.4294  -0.7695   9.1721   18.850   11.934   15.357   10.415 0.000000 0.000000 
1 1 1    0   13   52 o   14.406   7.0595  -3.2710   6.6668  -0.5077   9.3354  -6.1469   9.5239   15.447   10.488   13.365   9.4530 0.000000 0.000000 
1 1 1    0   13   53 o   15.073   7.2815  -0.9878   6.5455  -1.6681   9.2984  -0.3196   9.2155   14.791   10.170   15.356   10.423 0.000000 0.000000 
1 1 1    0   14    0 o  337.505   3.4630  1138.73   23.340  1170.00   33.947  1110.70   32.143  341.892   4.9670  333.118   4.8268 0.000000 0.000000 
1 1 1    0   14    1 o  166.257   1.8409  278.796   5.7996  283.529   7.1760  269.882   9.8482  168.333   2.1322  164.180   3.0014 0.000000 0.000000 
1 1 1    0   14    2 o  312.222   2.8189  967.253   16.392  952.853   19.783  998.800   29.281  308.593   3.2061  315.850   4.6375 0.000000 0.000000 
1 1 1    0   14    3 o  468.774   4.6491  2199.32   43.578  2199.32   43.578  2199.32   43.578  468.774   4.6491  468.774   4.6491 0.000000 0.000000 
1 1 1    0   14    4 o   79.721   1.8459   63.433   2.7009   62.918   3.2321   64.625   4.9173   79.238   2.0425   80.204   3.0753 0.000000 0.000000 
1 1 1    0   14    5 o   10.779   4.6924   0.9822   1.9212   1.7027   2.2901  -0.7294   3.5297   11.384   6.5001   10.175   6.7692 0.000000 0.000000 
1 1 1    0   14    6 o  388.438   3.4137  1499.61   24.738  1480.96   29.915  1539.93   43.993  384.711   3.8889  392.165   5.6116 0.000000 0.000000 
1 1 1    0   14    7 o   51.403   2.7275   29.809   2.4104   34.593   2.9502   20.200   4.1807   58.650   2.5252   44.156   4.8353 0.000000 0.000000 
1 1 1    0   14    8 o  164.261   2.2227  269.692   7.2796  276.788   10.718  263.616   9.9183  166.260   3.2260  162.262   3.0587 0.000000 0.000000 
1 1 1    0   14    9 f  409.004   3.5653  1687.07   27.767  1717.31   34.542  1631.84   46.683  414.283   4.1698  403.726   5.7842 0.000000 0.000000 
1 1 1    0   14   10 o  541.267   4.6302  2937.13   47.328  2945.94   58.122  2919.79   81.535  542.570   5.3574  539.964   7.5534 0.000000 0.000000 
1 1 1    0   14   11 o  116.908   1.7438  135.902   3.9484  140.744   6.4818  133.046   4.9788  118.535   2.7374  115.281   2.1611 0.000000 0.000000 
1 1 1    0   14   12 o  906.629   6.2206  8230.05  112.769  8199.42  158.824  8261.19  160.143  904.930   8.7774  908.328   8.8171 0.000000 0.000000 
1 1 1    0   14   13 o   12.526   5.6132  -0.3725   2.6575  -1.8255   3.1272   3.4040   5.0416   8.5969   5.9077   16.456   9.5462 0.000000 0.000000 
1 1 1    0   14   14 o   25.176   5.2060   8.1071   2.4719   11.506   3.4915   4.6916   3.5000   32.523   5.9212   17.828   8.5644 0.000000 0.000000 
1 1 1    0   14   15 o  263.327   2.0945  693.634   11.025  688.850   15.401  698.662   15.790  262.396   2.9356  264.257   2.9884 0.000000 0.000000 
1 1 1    0   14   16 o  273.389   2.1596  747.561   11.801  739.950   16.432  755.665   16.958  271.954   3.0220  274.825   3.0860 0.000000 0.000000 
1 1 1    0   14   17 o  229.252   1.9808  525.650   9.0691  521.553   12.514  530.182   13.162  228.314   2.7413  230.190   2.8600 0.000000 0.000000 
1 1 1    0   14   18 o  399.154   2.9179  1594.11   23.286  1589.34   32.692  1599.03   33.176  398.549   4.1024  399.759   4.1505 0.000000 0.000000 
1 1 1    0   14   19 o   36.220   5.6235   14.508   3.5289   10.385   4.6727   19.981   5.3836   28.574   9.2767   43.867   6.3589 0.000000 0.000000 
1 1 1    0   14   20 o  371.098   2.7771  1377.89   20.604  1373.30   28.918  1382.62   29.366  370.472   3.9038  371.725   3.9510 0.000000 0.000000 
1 1 1    0   14   21 o  314.593   2.9398  989.820   17.672  992.941   29.763  988.120   21.963  314.936   4.7277  314.249   3.4955 0.000000 0.000000 
1 1 1    0   14   22 o  284.195   2.3224  807.747   13.188  795.874   18.275  820.648   19.050  282.019   3.2410  286.372   3.3271 0.000000 0.000000 
1 1 1    0   14   23 o  244.840   2.7597  599.110   12.503  603.090   22.452  597.321   15.054  245.373   4.5787  244.308   3.0820 0.000000 0.000000 
1 1 1    0   14   24 o  191.512   2.4208  363.262   8.6584  356.259   10.468  378.428   15.406  188.663   2.7756  194.360   3.9669 0.000000 0.000000 
1 1 1    0   14   25 o  347.084   3.3081  1206.98   21.486  1208.23   26.143  1204.36   37.716  347.445   3.7631  346.723   5.4419 0.000000 0.000000 
1 1 1    0   14   26 o   63.731   3.3491   42.379   4.1047   49.149   5.5526   34.221   6.0953   69.738   4.0087   57.725   5.3662 0.000000 0.000000 
1 1 1    0   14   27 o  133.187   2.0943  177.362   5.5594  172.622   7.5666  182.923   8.1952  131.261   2.8854  135.113   3.0361 0.000000 0.000000 
1 1 1    0   14   28 f   24.674   6.6274   8.2273   3.7298   13.250   5.2210   2.9928   5.3301   33.165   9.1162   16.184   9.6221 0.000000 0.000000 
1 1 1    0   14   29 o   15.732   6.5767   2.5265   3.6490   4.6543   5.0323   0.1673   5.2990   18.061   9.8885   13.403   8.6734 0.000000 0.000000 
1 1 1    0   14   30 o   9.9353   4.9320  -4.4669   3.4953  -3.5224   4.8006  -5.5325   5.0992   10.216   7.0985   9.6548   6.8490 0.000000 0.000000 
1 1 1    0   14   31 o  146.160   2.4276  214.890   6.8934  211.165   11.073  217.247   8.8082  145.074   3.8224  147.246   2.9937 0.000000 0.000000 
1 1 1    0   14   32 o   76.454   2.8749   59.025   4.3647   62.830   6.2381   55.375   6.1091   78.905   3.9743   74.004   4.1550 0.000000 0.000000 
1 1 1    0   14   33 o   17.065   7.4517   0.3216   5.5097  -7.1410   8.2566   6.3123   7.3977   12.922   9.0472   21.208   11.843 0.000000 0.000000 
1 1 1    0   14   34 o   81.958   2.8451   67.893   4.6292   69.899   6.4011   65.694   6.7028   83.267   3.8615   80.648   4.1793 0.000000 0.000000 
1 1 1    0   14   35 o  117.376   2.9341  139.480   6.3644  140.996   7.6994  136.208   11.309  118.527   3.2533  116.225   4.8839 0.000000 0.000000 
1 1 1    0   14   36 f   11.610   5.6497  -3.9830   4.0937  -7.0050   5.7159  -0.8006   5.8657   9.8941   7.0694   13.325   8.8148 0.000000 0.000000 
1 1 1    0   14   37 o  158.288   2.2628  251.247   7.1553  253.354   10.243  249.239   9.9996  158.934   3.2254  157.643   3.1744 0.000000 0.000000 
1 1 1    0   14   38 o   48.329   4.7676   24.551   4.4458   22.760   6.1462   26.516   6.4386   46.599   6.8693   50.059   6.6132 0.000000 0.000000 
1 1 1    0   14   39 o   17.260   10.333   3.4426   6.2168   3.4426   6.2168   3.4426   6.2168   17.260   10.333   17.260   10.333 0.000000 0.000000 
1 1 1    0   14   40 o   40.883   6.8282   19.680   4.8322   17.180   6.9615   22.004   6.7129   37.191   10.796   44.576   8.3633 0.000000 0.000000 
1 1 1    0   14   41 o   19.663   8.2771   4.7003   5.3898   4.6784   6.6513   4.7422   9.1982   18.815   10.942   20.512   12.422 0.000000 0.000000 
1 1 1    0   14   42 f   23.323   8.1236   0.3051   5.2124   18.831   10.056  -6.5011   6.0951   36.130   14.430   10.516   7.4663 0.000000 0.000000 
1 1 1    0   14   43 f   92.450   2.9159   86.547   5.3643   86.381   7.4414   86.725   7.7400   92.379   4.0443   92.520   4.2015 0.000000 0.000000 
1 1 1    0   14   44 o   19.914   8.1962   5.1691   4.8233   4.4385   5.6790   7.0602   9.1368   17.739   10.197   22.089   12.835 0.000000 0.000000 
1 1 1    0   14   45 o   70.615   3.5924   51.234   5.0156   48.719   6.9135   54.027   7.2875   68.762   5.0825   72.468   5.0783 0.000000 0.000000 
1 1 1    0   14   46 o   34.953   7.1128   16.403   4.7187   9.4085   6.7078   23.255   6.6391   24.171   11.826   45.735   7.9063 0.000000 0.000000 
1 1 1    0   14   47 o   47.959   6.7827   27.116   5.4036   26.201   9.2269   27.594   6.6663   45.592   11.728   50.326   6.8174 0.000000 0.000000 
1 1 1    0   14   48 o   15.566   7.1798   1.1850   5.0125   0.8439   8.6541   1.3572   6.1490   16.441   10.812   14.690   9.4493 0.000000 0.000000 
1 1 1    0   14   49 o   17.653   7.9544   3.0821   6.0882   0.8059   8.8630   5.1159   8.3776   16.347   10.822   18.958   11.661 0.000000 0.000000 
1 1 1    0   14   50 o   18.825   11.696   5.1233   8.5959   5.1233   8.5959   5.1233   8.5959   18.825   11.696   18.825   11.696 0.000000 0.000000 
1 1 1    0   14   51 f   19.902   8.3123   2.9020   6.5749   14.597   9.6144  -7.3719   9.0115   27.202   13.993   12.603   8.9760 0.000000 0.000000 
1 1 1    0   14   52 o   23.129   13.308   10.894   9.6827   10.894   9.6827   10.894   9.6827   23.129   13.308   23.129   13.308 0.000000 0.000000 
1 1 1    0   14   53 o   11.850   6.0521 -10.4023   6.5734  -9.1112   9.2682 -11.7091   9.3245   12.155   8.7536   11.545   8.3599 0.000000 0.000000 
1 1 1    0   15    1 o   46.430   2.1128   21.682   1.9385   19.990   2.6143   23.749   2.8890   44.411   2.9704   48.450   3.0053 0.000000 0.000000 
1 1 1    0   15    2 o   77.499   1.5290   60.171   2.3651   61.881   3.3950   58.558   3.2968   78.571   2.1641   76.428   2.1607 0.000000 0.000000 
1 1 1    0   15    3 f  216.013   1.7554  466.848   7.5814  468.233   10.776  465.490   10.668  216.330   2.4914  215.696   2.4737 0.000000 0.000000 
1 1 1    0   15    4 o  216.766   1.7571  470.119   7.6153  467.746   10.764  472.498   10.776  216.218   2.4899  217.314   2.4800 0.000000 0.000000 
1 1 1    0   15    5 o  613.649   5.2017  3775.41   60.322  3784.29   74.121  3758.00  103.806  614.865   6.0287  612.432   8.4785 0.000000 0.000000 
1 1 1    0   15    6 o  130.777   1.4433  170.734   3.7669  178.648   5.5206  163.840   5.1528  133.606   2.0671  127.948   2.0147 0.000000 0.000000 
1 1 1    0   15    7 o  505.998   4.0718  2596.92   36.379  2636.88   42.619  2489.61   69.834  513.383   4.1514  498.613   7.0059 0.000000 0.000000 
1 1 1    0   15    8 o  282.810   2.4941  793.410   12.018  787.190   13.745  813.596   24.761  280.524   2.4503  285.096   4.3449 0.000000 0.000000 
1 1 1    0   15    9 o  542.946   4.3931  2939.22   41.026  2928.29   47.179  2973.13   83.084  541.011   4.3609  544.880   7.6274 0.000000 0.000000 
1 1 1    0   15   10 f   39.901   3.9359   18.044   2.3317   19.166   2.6906   14.659   4.6730   43.442   3.1293   36.361   7.2230 0.000000 0.000000 
1 1 1    0   15   11 o   38.859   3.9697   14.418   2.7762   11.567   3.3210   21.033   5.0590   32.966   5.4129   44.753   5.8083 0.000000 0.000000 
1 1 1    0   15   12 f  278.852   2.6590  777.192   13.892  775.426   16.908  780.860   24.370  278.399   3.0375  279.304   4.3651 0.000000 0.000000 
1 1 1    0   15   13 o  613.257   6.0325  3763.60   73.973  3763.60   73.973  3763.60   73.973  613.257   6.0325  613.257   6.0325 0.000000 0.000000 
1 1 1    0   15   14 o   78.981   1.9903   62.509   3.1305   60.652   4.2893   64.627   4.5795   77.728   2.7668   80.234   2.8618 0.000000 0.000000 
1 1 1    0   15   15 o  188.706   1.7866  356.426   6.7378  361.452   9.4480  351.225   9.6115  190.062   2.4865  187.349   2.5662 0.000000 0.000000 
1 1 1    0   15   16 o  255.797   2.0985  654.689   10.732  664.472   15.189  644.935   15.166  257.707   2.9478  253.887   2.9877 0.000000 0.000000 
1 1 1    0   15   17 o  236.170   2.0200  557.971   9.5300  555.531   13.191  560.634   13.783  235.633   2.8000  236.708   2.9124 0.000000 0.000000 
1 1 1    0   15   18 o  112.157   2.0060  126.620   4.4693  133.173   6.1190  119.125   6.5435  115.302   2.6566  109.012   3.0063 0.000000 0.000000 
1 1 1    0   15   19 o  102.397   2.2094  105.218   4.4943  105.757   6.0778  104.569   6.6759  102.702   2.9644  102.092   3.2770 0.000000 0.000000 
1 1 1    0   15   20 o  228.339   2.0666  521.733   9.4310  522.164   13.171  521.280   13.511  228.437   2.8838  228.240   2.9609 0.000000 0.000000 
1 1 1    0   15   21 o  114.447   2.3869  129.614   5.3771  141.470   8.4724  121.618   6.9581  118.762   3.5741  110.131   3.1648 0.000000 0.000000 
1 1 1    0   15   22 o  514.687   3.6769  2651.92   37.839  2648.93   53.351  2654.93   53.677  514.397   5.1870  514.976   5.2128 0.000000 0.000000 
1 1 1    0   15   23 o  245.742   3.1478  605.076   15.445  599.899   22.275  609.871   21.436  244.719   4.5546  246.766   4.3463 0.000000 0.000000 
1 1 1    0   15   24 o  116.948   2.1710  137.692   5.0440  144.683   6.9096  129.717   7.3803  120.163   2.8788  113.733   3.2504 0.000000 0.000000 
1 1 1    0   15   25 o  206.158   2.5414  431.014   9.6941  440.284   11.747  411.220   17.166  209.739   2.8014  202.577   4.2410 0.000000 0.000000 
1 1 1    0   15   26 o  112.148   2.2263  126.822   4.9552  134.918   6.7987  117.648   7.2374  116.017   2.9342  108.280   3.3490 0.000000 0.000000 
1 1 1    0   15   27 o  137.478   2.0567  189.660   5.6382  195.711   7.8130  183.084   8.1446  139.783   2.7972  135.174   3.0160 0.000000 0.000000 
1 1 1    0   15   28 o   19.695   7.2603   5.6637   3.7839   6.9667   5.1841   4.1779   5.5356   21.666   10.422   17.724   10.111 0.000000 0.000000 
1 1 1    0   15   29 o   86.828   2.5371   76.056   4.3638   77.943   5.9064   73.788   6.4754   88.055   3.3645   85.602   3.7984 0.000000 0.000000 
1 1 1    0   15   30 o  212.442   2.4662  448.478   10.045  464.871   16.915  439.548   12.485  215.368   3.9299  209.516   2.9808 0.000000 0.000000 
1 1 1    0   15   31 o   13.559   6.1560   0.3183   3.7164   1.7610   5.2501  -1.1306   5.2615   14.763   9.1564   12.355   8.2306 0.000000 0.000000 
1 1 1    0   15   32 o  241.319   2.7144  582.840   12.362  581.184   15.155  586.134   21.373  240.896   3.1467  241.743   4.4238 0.000000 0.000000 
1 1 1    0   15   33 o  150.020   2.6735  225.966   7.5106  225.419   13.133  226.232   9.1557  149.795   4.3919  150.244   3.0497 0.000000 0.000000 
1 1 1    0   15   34 o   70.985   3.3183   51.115   4.6652   53.871   6.7272   48.561   6.4753   72.858   4.6557   69.111   4.7296 0.000000 0.000000 
1 1 1    0   15   35 o   18.687   6.6508   2.9033   4.0251  -4.4024   5.7786   9.7885   5.6098   11.108   7.7242   26.267   10.829 0.000000 0.000000 
1 1 1    0   15   36 o   20.185   7.5586   5.6866   4.2707   8.4062   6.0338   2.9564   6.0455   23.691   11.260   16.680   10.087 0.000000 0.000000 
1 1 1    0   15   37 f   32.094   7.5653   13.284   4.3438   11.293   5.8722   15.691   6.4553   28.642   10.931   35.546   10.461 0.000000 0.000000 
1 1 1    0   15   38 o   39.670   6.8498   18.476   4.7055   21.285   6.7978   15.892   6.5200   43.538   8.8058   35.802   10.494 0.000000 0.000000 
1 1 1    0   15   39 o   40.159   7.9556   20.438   5.2760   18.059   9.3506   21.550   6.3905   35.920   13.815   44.399   7.8941 0.000000 0.000000 
1 1 1    0   15   40 o   15.693   7.0685   1.1344   4.7020   2.1954   7.1387   0.3213   6.2491   16.873   10.558   14.513   9.4015 0.000000 0.000000 
1 1 1    0   15   41 o   46.226   5.9227   24.044   4.7559   18.198   6.6779   30.061   6.7748   39.062   9.8997   53.391   6.5044 0.000000 0.000000 
1 1 1    0   15   42 o   23.127   8.8955   8.0557   5.5523   7.3792   9.9048   8.3657   6.7049   22.986   13.360   23.268   11.749 0.000000 0.000000 
1 1 1    0   15   43 o   35.551   7.4512   16.040   4.6318   13.915   6.4362   18.323   6.6709   32.131   11.126   38.972   9.9140 0.000000 0.000000 
1 1 1    0   15   44 f   94.115   3.7664   92.739   6.5108   96.519   7.9452   85.012   11.360   97.579   4.0867   90.650   6.3280 0.000000 0.000000 
1 1 1    0   15   45 o   10.663   5.3491  -6.9748   4.3491  -2.6124   6.3046 -10.9354   6.0073   12.455   8.5123   8.8707   6.4800 0.000000 0.000000 
1 1 1    0   15   46 o  113.044   3.1931  132.312   6.9128  122.275   11.212  138.468   8.7803  109.187   5.1590  116.900   3.7640 0.000000 0.000000 
1 1 1    0   15   47 o   22.836   8.7312   8.1901   5.2696   10.608   8.9727   6.9169   6.5107   24.980   13.338   20.692   11.271 0.000000 0.000000 
1 1 1    0   15   48 o   16.420   7.6135   1.1469   6.0051   1.4795   8.7456   0.8501   8.2602   16.794   10.974   16.046   10.557 0.000000 0.000000 
1 1 1    0   15   49 o   14.205   6.9224  -3.8433   6.2049  -7.4876   8.6814  -0.0374   8.8718   12.539   8.9040   15.872   10.602 0.000000 0.000000 
1 1 1    0   15   50 f   12.572   8.9488  -7.5990   8.9166  -7.5990   8.9166  -7.5990   8.9166   12.572   8.9488   12.572   8.9488 0.000000 0.000000 
1 1 1    0   15   51 o   13.117   6.5524  -7.0533   6.5514  -1.6517   9.0415 -13.0245   9.5061   14.743   10.108   11.491   8.3411 0.000000 0.000000 
1 1 1    0   15   52 o   18.965   11.970   5.7768   9.4216   5.7768   9.4216   5.7768   9.4216   18.965   11.970   18.965   11.970 0.000000 0.000000 
1 1 1    0   15   53 o   14.807   7.1710  -1.5022   6.4999  -6.2650   9.2866   3.0719   9.1008   12.872   9.1555   16.742   11.039 0.000000 0.000000 
1 1 1    0   16    0 o  288.124   3.0711  830.149   17.673  847.274   25.620  814.601   24.412  290.954   4.4050  285.292   4.2806 0.000000 0.000000 
1 1 1    0   16    1 o   84.085   1.9667   67.734   3.0152   78.833   5.7206   63.464   3.5481   88.603   3.2377   79.567   2.2335 0.000000 0.000000 
1 1 1    0   16    2 o  282.412   3.0054  797.962   16.971  797.962   16.971  797.962   16.971  282.412   3.0054  282.412   3.0054 0.000000 0.000000 
1 1 1    0   16    3 o  459.935   3.2487  2116.69   29.876  2102.51   42.053  2131.13   42.451  458.381   4.5882  461.490   4.6004 0.000000 0.000000 
1 1 1    0   16    4 o  133.819   1.4604  179.071   3.9048  183.908   5.6289  174.584   5.4212  135.560   2.0773  132.078   2.0534 0.000000 0.000000 
1 1 1    0   16    5 o  617.498   4.2831  3816.22   52.884  3799.46   74.536  3833.20   75.046  616.134   6.0500  618.862   6.0645 0.000000 0.000000 
1 1 1    0   16    6 o   59.913   1.8547   36.080   2.2119   36.801   3.1936   35.416   3.0665   60.487   2.6509   59.339   2.5946 0.000000 0.000000 
1 1 1    0   16    7 o   23.683   6.5915   6.7660   2.6979   6.7660   2.6979   6.7660   2.6979   23.683   6.5915   23.683   6.5915 0.000000 0.000000 
1 1 1    0   16    8 o  550.941   4.4588  3025.62   42.248  3013.65   48.579  3062.77   85.590  548.842   4.4262  553.039   7.7415 0.000000 0.000000 
1 1 1    0   16    9 o  139.778   1.9254  192.154   4.8254  187.935   5.6547  203.458   9.2554  137.039   2.0642  142.518   3.2509 0.000000 0.000000 
1 1 1    0   16   10 o  179.305   1.9749  325.295   6.0455  328.623   6.9533  314.987   12.237  181.245   1.9187  177.365   3.4525 0.000000 0.000000 
1 1 1    0   16   11 o   77.975   2.4682   63.470   3.4014   66.479   4.0371   56.105   6.3150   81.418   2.4843   74.531   4.2657 0.000000 0.000000 
1 1 1    0   16   12 o  372.109   3.8471  1385.35   28.624  1385.35   28.624  1385.35   28.624  372.109   3.8471  372.109   3.8471 0.000000 0.000000 
1 1 1    0   16   13 o  379.953   2.7785  1444.40   21.109  1447.95   29.824  1440.82   29.880  380.423   3.9207  379.484   3.9379 0.000000 0.000000 
1 1 1    0   16   14 o  304.852   2.3375  929.722   14.247  924.489   19.980  935.134   20.320  303.980   3.2872  305.724   3.3242 0.000000 0.000000 
1 1 1    0   16   15 o  289.807   2.2825  838.932   13.205  817.005   18.088  863.960   19.324  285.760   3.1657  293.854   3.2890 0.000000 0.000000 
1 1 1    0   16   16 o  308.471   2.3876  951.643   14.718  940.592   20.418  963.595   21.234  306.610   3.3305  310.333   3.4220 0.000000 0.000000 
1 1 1    0   16   17 o  188.863   1.8820  357.012   7.0979  358.391   9.8249  355.506   10.266  189.248   2.5969  188.478   2.7246 0.000000 0.000000 
1 1 1    0   16   18 o  540.332   3.8215  2921.88   41.287  2920.06   58.235  2923.71   58.544  540.165   5.3917  540.500   5.4170 0.000000 0.000000 
1 1 1    0   16   19 o  219.840   2.0133  483.720   8.8462  495.793   12.493  471.579   12.528  222.596   2.8072  217.085   2.8866 0.000000 0.000000 
1 1 1    0   16   20 o   32.225   7.5875   13.213   4.3251   14.737   6.5476   12.033   5.7609   34.116   10.920   30.333   10.537 0.000000 0.000000 
1 1 1    0   16   21 o   26.815   7.5605   9.7908   3.8542   8.9112   4.9906   11.091   6.0671   25.299   10.177   28.331   11.184 0.000000 0.000000 
1 1 1    0   16   22 o  210.482   2.0282  443.253   8.5323  458.185   12.173  428.835   11.962  213.968   2.8458  206.995   2.8908 0.000000 0.000000 
1 1 1    0   16   23 o  101.048   3.0862  102.441   5.8616  103.655   10.151  101.834   7.1797  101.395   5.0319  100.701   3.5747 0.000000 0.000000 
1 1 1    0   16   24 o  197.539   2.0152  390.764   7.9514  395.618   11.066  385.582   11.433  198.813   2.7841  196.265   2.9141 0.000000 0.000000 
1 1 1    0   16   25 o  171.378   1.9993  294.126   6.8309  295.043   9.3399  293.072   10.016  171.673   2.7218  171.083   2.9292 0.000000 0.000000 
1 1 1    0   16   26 o  266.994   2.8296  711.162   13.938  706.740   16.726  721.211   25.214  265.718   3.1482  268.269   4.7026 0.000000 0.000000 
1 1 1    0   16   27 o   96.480   2.3535   93.572   4.5198   95.110   6.2231   91.855   6.5754   97.337   3.2043   95.622   3.4480 0.000000 0.000000 
1 1 1    0   16   28 o  201.001   2.0596  404.798   8.2692  414.103   11.557  395.038   11.836  203.376   2.8426  198.625   2.9811 0.000000 0.000000 
1 1 1    0   16   29 o   72.960   2.8606   53.603   4.1168   52.323   5.4714   55.275   6.2501   71.991   3.8228   73.930   4.2565 0.000000 0.000000 
1 1 1    0   16   30 o  195.076   2.0510  381.154   7.9925  383.329   11.113  378.824   11.503  195.658   2.8413  194.493   2.9587 0.000000 0.000000 
1 1 1    0   16   31 o  185.504   2.0435  344.369   7.5671  339.436   10.401  349.915   11.029  184.099   2.8264  186.909   2.9521 0.000000 0.000000 
1 1 1    0   16   32 o  168.779   2.5553  286.196   8.0956  287.297   9.8936  283.965   14.083  169.350   2.9230  168.208   4.1921 0.000000 0.000000 
1 1 1    0   16   33 o   57.523   4.8314   31.847   5.1433   43.859   9.2727   26.509   6.1813   64.827   7.3122   50.218   6.3169 0.000000 0.000000 
1 1 1    0   16   34 o   11.297   5.4982  -4.8645   3.9741  -9.4971   5.5353   0.0637   5.7091   8.8146   6.3914   13.780   8.9481 0.000000 0.000000 
1 1 1    0   16   35 o   89.438   2.8894   81.016   5.1170   72.020   7.2715   89.840   7.2021   84.422   4.3308   94.454   3.8261 0.000000 0.000000 
1 1 1    0   16   36 f   54.769   6.6861   32.497   6.7024   35.762   9.7284   29.546   9.2472   58.149   8.7751   51.388   10.090 0.000000 0.000000 
1 1 1    0   16   37 o  138.795   2.3503  193.124   6.5110  188.657   8.9972  198.035   9.4341  137.114   3.2851  140.475   3.3622 0.000000 0.000000 
1 1 1    0   16   38 o   99.238   3.4333  101.105   6.4999   94.322   10.632  105.154   8.2137   96.341   5.5563  102.136   4.0346 0.000000 0.000000 
1 1 1    0   16   39 o   38.627   7.7644   22.079   5.4648   27.158   6.5906   10.904   9.7760   50.589   6.6990   26.665   14.009 0.000000 0.000000 
1 1 1    0   16   40 o  100.356   3.4376   99.892   6.4883   95.777   7.8980  108.434   11.380   97.413   4.0692  103.299   5.5417 0.000000 0.000000 
1 1 1    0   16   41 o   46.939   5.5615   24.276   4.7222   20.640   6.6685   27.934   6.6879   42.603   8.8758   51.274   6.7037 0.000000 0.000000 
1 1 1    0   16   42 o   17.232   7.0752   2.3346   4.5081   7.4824   6.2155  -3.3790   6.5483   21.994   11.265   12.469   8.5632 0.000000 0.000000 
1 1 1    0   16   43 f   34.358   7.5925   15.264   4.5642   15.096   6.4749   15.431   6.4347   34.049   10.834   34.667   10.640 0.000000 0.000000 
1 1 1    0   16   44 o   17.045   7.1984   3.3961   4.3969   5.4530   6.0203   1.0448   6.4369   19.059   10.667   15.031   9.6684 0.000000 0.000000 
1 1 1    0   16   45 o   27.130   8.3106   11.326   4.6645   12.189   6.4313   10.369   6.7753   28.729   11.552   25.532   11.951 0.000000 0.000000 
1 1 1    0   16   46 o   22.179   7.7329   7.7633   5.1170  -1.2711   8.9583   12.139   6.2341   15.669   10.517   28.689   11.340 0.000000 0.000000 
1 1 1    0   16   47 o   17.424   7.9359   2.1151   6.1869   2.8948   8.7645   1.3407   8.7347   17.942   11.428   16.906   11.014 0.000000 0.000000 
1 1 1    0   16   48 o   16.662   7.6909   0.6420   6.1741   5.2573   8.9616  -3.5280   8.5183   19.390   11.994   13.934   9.6304 0.000000 0.000000 
1 1 1    0   16   49 o   18.279   7.7969  -0.6420   6.1384   11.960   8.9300 -11.9304   8.4518   25.536   13.397   11.021   7.9803 0.000000 0.000000 
1 1 1    0   16   50 f   16.319   7.6448   1.3056   6.3634  -0.3238   9.5471   2.6082   8.5359   15.842   10.701   16.795   10.920 0.000000 0.000000 
1 1 1    0   16   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16   52 o   20.305   8.6940   6.8671   6.6636   2.1208   9.2867   11.904   9.5672   16.633   11.036   23.978   13.436 0.000000 0.000000 
1 1 1    0   16   53 o   17.169   7.9276   4.5106   6.4472   5.7516   8.9075   3.1450   9.3437   17.871   11.448   16.466   10.969 0.000000 0.000000 
1 1 1    0   17    1 o  278.342   2.1215  774.966   11.806  765.337   16.545  784.954   16.851  276.580   2.9917  280.103   3.0088 0.000000 0.000000 
1 1 1    0   17    2 o  210.130   1.7562  441.450   7.3752  430.909   10.249  452.770   10.621  207.530   2.4701  212.730   2.4972 0.000000 0.000000 
1 1 1    0   17    3 o   16.128   5.2315   3.8474   2.3338  -1.0509   4.4161   5.7456   2.7491   11.278   7.5198   20.979   7.2750 0.000000 0.000000 
1 1 1    0   17    4 o  399.118   4.0359  1593.80   32.209  1593.80   32.209  1593.80   32.209  399.118   4.0359  399.118   4.0359 0.000000 0.000000 
1 1 1    0   17    5 o  262.647   2.5284  696.114   12.544  672.491   21.436  708.414   15.469  259.195   4.1376  266.098   2.9074 0.000000 0.000000 
1 1 1    0   17    6 o  371.311   2.6927  1379.23   19.991  1363.29   28.069  1395.63   28.477  369.133   3.8029  373.488   3.8132 0.000000 0.000000 
1 1 1    0   17    7 o  530.431   3.7186  2814.02   39.424  2860.72   56.735  2770.43   54.821  534.682   5.3067  526.180   5.2105 0.000000 0.000000 
1 1 1    0   17    8 o  141.361   1.9861  200.712   5.1020  201.600   6.0718  198.578   9.4110  141.933   2.1400  140.789   3.3464 0.000000 0.000000 
1 1 1    0   17    9 o  288.036   2.5522  829.909   14.700  829.909   14.700  829.909   14.700  288.036   2.5522  288.036   2.5522 0.000000 0.000000 
1 1 1    0   17   10 o  905.446   7.6311  8210.55  130.130  8204.75  159.229  8222.22  225.813  905.245   8.7966  905.647   12.472 0.000000 0.000000 
1 1 1    0   17   11 o  239.739   2.8072  575.041   13.456  575.041   13.456  575.041   13.456  239.739   2.8072  239.739   2.8072 0.000000 0.000000 
1 1 1    0   17   12 o  340.462   3.1321  1157.89   19.992  1153.92   24.339  1166.13   35.052  339.609   3.5843  341.314   5.1375 0.000000 0.000000 
1 1 1    0   17   13 o   88.713   2.5232   78.996   4.1404   78.828   4.9991   79.363   7.3885   88.645   2.8260   88.781   4.1809 0.000000 0.000000 
1 1 1    0   17   14 o   51.486   3.1350   27.044   3.1750   24.732   4.3884   29.584   4.5993   49.103   4.5412   53.870   4.3233 0.000000 0.000000 
1 1 1    0   17   15 o  266.798   2.1688  712.145   11.567  709.419   16.189  714.987   16.532  266.277   3.0408  267.318   3.0931 0.000000 0.000000 
1 1 1    0   17   16 o  420.897   3.0620  1771.73   25.757  1744.76   35.769  1800.77   37.122  417.574   4.2839  424.220   4.3763 0.000000 0.000000 
1 1 1    0   17   17 o  222.471   2.0105  495.228   8.9374  494.815   12.436  495.670   12.853  222.377   2.7971  222.565   2.8886 0.000000 0.000000 
1 1 1    0   17   18 o  558.618   3.9453  3123.17   44.067  3119.12   62.091  3127.28   62.553  558.255   5.5624  558.982   5.5965 0.000000 0.000000 
1 1 1    0   17   19 o  381.797   3.4239  1456.14   24.843  1468.76   42.395  1449.55   30.658  382.996   5.5373  380.598   4.0287 0.000000 0.000000 
1 1 1    0   17   20 f  169.855   1.9725  288.225   6.6779  281.569   9.0644  296.126   9.8755  167.718   2.7038  171.992   2.8727 0.000000 0.000000 
1 1 1    0   17   21 o  146.479   2.0151  214.830   5.8718  214.561   7.9336  215.157   8.7315  146.387   2.7119  146.571   2.9813 0.000000 0.000000 
1 1 1    0   17   22 o  113.373   2.6742  130.597   5.5084  132.924   6.5875  125.187   10.044  115.170   2.8638  111.576   4.5170 0.000000 0.000000 
1 1 1    0   17   23 o  338.535   3.2782  1143.98   20.758  1157.94   36.596  1137.36   25.206  339.974   5.3852  337.098   3.7397 0.000000 0.000000 
1 1 1    0   17   24 o   84.581   2.5099   71.589   4.2133   68.016   5.6655   76.012   6.3023   82.232   3.4580   86.931   3.6387 0.000000 0.000000 
1 1 1    0   17   25 o   9.7022   4.8811  -5.8859   3.6826  -5.5816   4.8479  -6.3012   5.6625   9.2871   6.6078   10.117   7.1859 0.000000 0.000000 
1 1 1    0   17   26 o   27.952   6.2813   11.932   4.3491   17.473   5.2232  -0.5929   7.8535   40.143   7.1359   15.761   10.339 0.000000 0.000000 
1 1 1    0   17   27 o  232.864   2.1472  542.651   9.9853  538.435   13.774  547.320   14.496  231.916   2.9707  233.811   3.1012 0.000000 0.000000 
1 1 1    0   17   28 o   18.742   6.9646   4.2691   3.6753   1.2977   4.8745   8.1839   5.5950   13.908   8.7108   23.577   10.869 0.000000 0.000000 
1 1 1    0   17   29 o  151.170   2.3370  227.206   6.9126  237.991   11.059  220.289   8.8560  154.064   3.5934  148.277   2.9890 0.000000 0.000000 
1 1 1    0   17   30 o   15.813   6.5498   2.4508   3.5620   0.0962   4.8686   5.1629   5.2251   12.787   8.2885   18.839   10.144 0.000000 0.000000 
1 1 1    0   17   31 o   70.294   3.7507   53.130   4.8196   59.374   6.0410   42.197   7.9939   76.689   3.9610   63.899   6.3704 0.000000 0.000000 
1 1 1    0   17   32 o  184.184   2.1068  339.896   7.7535  342.964   10.851  336.695   11.083  185.038   2.9336  183.329   3.0246 0.000000 0.000000 
1 1 1    0   17   33 o   33.771   6.8377   14.023   3.9969   14.753   5.5215   13.219   5.7931   35.280   9.0694   32.263   10.235 0.000000 0.000000 
1 1 1    0   17   34 o  202.328   2.2089  409.441   8.9253  392.514   12.301  428.259   12.970  197.919   3.1093  206.737   3.1384 0.000000 0.000000 
1 1 1    0   17   35 o   84.400   3.0994   71.632   5.1836   67.650   6.9817   76.524   7.7379   81.798   4.2927   87.002   4.4720 0.000000 0.000000 
1 1 1    0   17   36 o   18.010   7.8869   2.8428   5.1397   2.6107   6.1858   3.3603   9.2368   16.436   10.064   19.585   12.146 0.000000 0.000000 
1 1 1    0   17   37 o   25.293   7.8963   9.0661   4.5804   13.257   6.5734   5.1112   6.3859   31.342   11.425   19.243   10.903 0.000000 0.000000 
1 1 1    0   17   38 o   53.416   4.6518   30.085   4.8423   30.703   6.7865   29.443   6.9113   54.063   6.4290   52.769   6.7248 0.000000 0.000000 
1 1 1    0   17   39 o   95.747   2.8943   92.696   5.5105   96.302   7.6737   88.856   7.9181   97.717   3.9404   93.778   4.2404 0.000000 0.000000 
1 1 1    0   17   40 o   63.705   4.0508   42.051   5.0557   46.087   7.1067   37.916   7.1938   67.006   5.3704   60.404   6.0657 0.000000 0.000000 
1 1 1    0   17   41 o   54.907   4.7581   32.124   4.9206   25.736   7.0506   38.191   6.8706   49.119   7.5781   60.694   5.7560 0.000000 0.000000 
1 1 1    0   17   42 o   70.918   3.4781   51.623   4.8739   49.100   7.0014   53.996   6.7889   69.139   5.1192   72.697   4.7099 0.000000 0.000000 
1 1 1    0   17   43 o   22.136   8.1812   7.5331   5.3296   0.9561   9.2694   10.781   6.5140   17.546   11.397   26.726   11.740 0.000000 0.000000 
1 1 1    0   17   44 o   14.819   6.6696   0.9040   4.3336   3.3497   6.1238  -1.5496   6.1336   16.741   10.137   12.897   8.6700 0.000000 0.000000 
1 1 1    0   17   45 o   65.229   5.6130   45.792   7.1102   42.241   9.5186   50.275   10.695   62.344   7.8352   68.113   8.0393 0.000000 0.000000 
1 1 1    0   17   46 o   49.645   6.3840   27.997   5.5205   26.996   8.8823   28.627   7.0469   47.122   10.841   52.168   6.7449 0.000000 0.000000 
1 1 1    0   17   47 o   21.375   8.3630   5.1028   6.1194  -3.1864   8.5478   13.818   8.7646   14.239   9.7803   28.510   13.569 0.000000 0.000000 
1 1 1    0   17   48 o   39.323   8.9862   22.586   6.5480   16.786   9.3498   28.169   9.1732   31.389   14.066   47.257   11.188 0.000000 0.000000 
1 1 1    0   17   49 f   20.744   8.7559   7.3434   6.2950   7.9959   8.9269   6.6981   8.8783   21.308   12.550   20.179   12.213 0.000000 0.000000 
1 1 1    0   17   50 o   22.892   9.0903   9.7669   6.5930   5.1114   9.4438   14.193   9.2084   18.746   11.903   27.038   13.742 0.000000 0.000000 
1 1 1    0   17   51 o   24.310   13.249   11.847   9.0004   11.847   9.0004   11.847   9.0004   24.310   13.249   24.310   13.249 0.000000 0.000000 
1 1 1    0   17   52 o   19.141   8.4211   5.9125   6.4485   9.2316   9.2631   2.7914   8.9825   21.493   12.727   16.788   11.031 0.000000 0.000000 
1 1 1    0   18    0 o  687.559   6.7252  4732.69   92.438  4707.54  130.178  4758.26  131.284  685.717   9.4962  689.401   9.5257 0.000000 0.000000 
1 1 1    0   18    1 o  157.138   1.5754  247.101   4.9486  249.046   6.9844  245.140   7.0124  157.760   2.2146  156.516   2.2412 0.000000 0.000000 
1 1 1    0   18    2 o  181.831   1.6493  330.700   5.9941  335.197   8.5995  326.452   8.3594  183.032   2.3501  180.629   2.3148 0.000000 0.000000 
1 1 1    0   18    3 o  227.881   1.8756  519.450   8.5449  510.489   11.989  528.701   12.182  225.883   2.6547  229.879   2.6503 0.000000 0.000000 
1 1 1    0   18    4 o  238.638   2.3493  567.945   10.587  564.012   12.969  575.798   18.326  237.431   2.7320  239.844   3.8226 0.000000 0.000000 
1 1 1    0   18    5 o  431.621   3.8125  1849.26   30.546  1905.41   54.876  1824.05   36.770  436.267   6.2922  426.974   4.3068 0.000000 0.000000 
1 1 1    0   18    6 o  115.698   2.1394  134.006   4.9467  134.006   4.9467  134.006   4.9467  115.698   2.1394  115.698   2.1394 0.000000 0.000000 
1 1 1    0   18    7 o   88.341   2.5663   78.444   4.5161   75.831   6.3560   81.110   6.4180   86.841   3.6738   89.840   3.5843 0.000000 0.000000 
1 1 1    0   18    8 o  352.228   3.6780  1241.73   25.896  1256.50   36.848  1227.32   36.401  354.299   5.2026  350.157   5.2003 0.000000 0.000000 
1 1 1    0   18    9 o  399.053   3.5770  1578.76   26.571  1553.46   32.043  1634.46   47.541  394.036   4.0669  404.069   5.8856 0.000000 0.000000 
1 1 1    0   18   10 o  430.430   4.3879  1853.72   37.765  1853.72   37.765  1853.72   37.765  430.430   4.3879  430.430   4.3879 0.000000 0.000000 
1 1 1    0   18   11 o   35.508   5.4945   14.134   2.7190   14.057   3.0461   14.435   6.0311   36.772   4.2379   34.244   10.139 0.000000 0.000000 
1 1 1    0   18   12 o  121.514   2.0490  147.790   4.9766  147.790   4.9766  147.790   4.9766  121.514   2.0490  121.514   2.0490 0.000000 0.000000 
1 1 1    0   18   13 o  378.376   3.2373  1432.73   21.099  1432.69   24.302  1432.84   42.517  378.439   3.2113  378.313   5.6221 0.000000 0.000000 
1 1 1    0   18   14 o  253.264   2.6048  642.145   12.369  642.465   15.075  641.486   21.635  253.398   2.9755  253.130   4.2763 0.000000 0.000000 
1 1 1    0   18   15 o  331.568   2.5380  1099.85   16.824  1091.25   23.570  1108.78   24.021  330.247   3.5695  332.889   3.6089 0.000000 0.000000 
1 1 1    0   18   16 o   88.665   2.3682   79.780   4.1408   89.941   5.7351   68.714   5.9849   94.684   3.0354   82.645   3.6360 0.000000 0.000000 
1 1 1    0   18   17 f   67.610   2.9182   46.475   3.8899   48.990   5.3098   43.562   5.7147   69.669   3.8352   65.551   4.3994 0.000000 0.000000 
1 1 1    0   18   18 o  195.824   1.9758  383.274   7.7257  374.175   10.623  393.491   11.256  193.361   2.7481  198.288   2.8397 0.000000 0.000000 
1 1 1    0   18   19 o  120.020   2.3628  144.425   5.5756  144.432   8.6726  144.420   7.2793  119.995   3.6210  120.044   3.0362 0.000000 0.000000 
1 1 1    0   18   20 o  138.698   2.0067  192.619   5.5458  192.111   7.5610  193.211   8.1590  138.507   2.7318  138.888   2.9402 0.000000 0.000000 
1 1 1    0   18   21 o  149.248   2.4415  225.629   6.7503  229.866   8.1860  216.627   11.933  151.523   2.7032  146.973   4.0664 0.000000 0.000000 
1 1 1    0   18   22 o  254.889   2.2098  649.245   11.240  635.366   15.366  665.220   16.486  251.967   3.0502  257.811   3.1984 0.000000 0.000000 
1 1 1    0   18   23 o  151.896   2.5962  229.587   7.2013  235.397   13.278  227.165   8.5715  153.179   4.3418  150.612   2.8478 0.000000 0.000000 
1 1 1    0   18   24 o  376.741   2.8492  1420.84   21.461  1445.46   30.537  1396.82   30.168  379.967   4.0193  373.515   4.0395 0.000000 0.000000 
1 1 1    0   18   25 o  195.531   2.0182  382.891   7.8779  385.710   10.882  379.786   11.420  196.294   2.7730  194.768   2.9331 0.000000 0.000000 
1 1 1    0   18   26 o  156.451   2.5027  248.112   7.2171  252.709   8.7153  238.080   12.874  158.859   2.7449  154.043   4.1856 0.000000 0.000000 
1 1 1    0   18   27 o   78.557   2.6911   62.307   4.1952   63.664   5.7633   60.778   6.1185   79.501   3.6411   77.613   3.9636 0.000000 0.000000 
1 1 1    0   18   28 o  139.533   2.3109  193.187   6.3169  205.077   10.091  185.523   8.1006  143.004   3.5329  136.061   2.9800 0.000000 0.000000 
1 1 1    0   18   29 o  242.835   2.1965  590.334   10.652  587.182   14.711  593.810   15.446  242.160   3.0385  243.509   3.1727 0.000000 0.000000 
1 1 1    0   18   30 f   23.182   7.0761   6.9676   3.7523   3.2573   4.9338   12.058   5.7789   16.124   9.4034   30.240   10.576 0.000000 0.000000 
1 1 1    0   18   31 o   74.506   3.0332   55.805   4.4679   52.647   5.9806   59.793   6.7213   72.136   4.1746   76.876   4.4016 0.000000 0.000000 
1 1 1    0   18   32 o   12.674   5.8928  -2.8813   3.8616  -7.8770   5.2648   2.9359   5.6813   8.9731   6.4801   16.375   9.8441 0.000000 0.000000 
1 1 1    0   18   33 o   84.531   3.6274   73.187   5.6458   70.555   9.9487   74.437   6.8569   83.153   6.0461   85.909   4.0095 0.000000 0.000000 
1 1 1    0   18   34 o   64.118   4.7408   43.146   5.5446   41.454   9.6562   43.978   6.7723   62.663   7.9093   65.572   5.2291 0.000000 0.000000 
1 1 1    0   18   35 o   57.231   4.2000   34.090   4.6906   35.213   6.4031   32.789   6.8907   58.410   5.5752   56.053   6.2830 0.000000 0.000000 
1 1 1    0   18   36 o   95.676   3.5860   92.012   6.2448   91.016   7.4477   94.371   11.460   95.040   3.9327   96.313   5.9975 0.000000 0.000000 
1 1 1    0   18   37 o  146.395   2.7986  212.988   7.8564  224.283   13.235  206.843   9.7625  149.261   4.4421  143.529   3.4051 0.000000 0.000000 
1 1 1    0   18   38 o  144.042   2.3885  207.653   6.8552  199.198   9.3047  217.692   10.138  140.852   3.3071  147.231   3.4471 0.000000 0.000000 
1 1 1    0   18   39 o   71.065   4.1827   51.653   5.5841   50.932   6.9035   53.018   9.4973   70.646   4.9346   71.484   6.7549 0.000000 0.000000 
1 1 1    0   18   40 o   48.934   4.9545   25.064   4.6920   23.919   6.5279   26.288   6.7486   47.480   7.2311   50.388   6.7749 0.000000 0.000000 
1 1 1    0   18   41 o   13.428   6.3168  -1.0444   4.3818  -0.5588   6.1891  -1.5325   6.2047   13.739   9.0756   13.118   8.7886 0.000000 0.000000 
1 1 1    0   18   42 o   69.850   3.5281   49.971   4.8729   52.111   7.0950   48.061   6.7043   71.270   5.0280   68.430   4.9506 0.000000 0.000000 
1 1 1    0   18   43 o   57.615   6.1735   37.451   5.8564   33.927   10.423   39.076   7.0797   54.088   10.851   61.141   5.8904 0.000000 0.000000 
1 1 1    0   18   44 o   60.704   4.0493   38.710   4.8183   41.694   6.7843   35.672   6.8444   63.267   5.4386   58.141   6.0008 0.000000 0.000000 
1 1 1    0   18   45 o   14.314   6.9307  -3.1348   5.9492  -2.6295   7.9602  -3.7741   8.9542   14.117   9.6212   14.511   9.9784 0.000000 0.000000 
1 1 1    0   18   46 f   20.840   8.7093   6.2276   6.1822   3.8870   8.4452   8.9301   9.0745   18.507   11.542   23.173   13.045 0.000000 0.000000 
1 1 1    0   18   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18   48 o   18.138   8.0066   2.5506   6.1701   8.7151   8.8273  -3.3384   8.6278   22.218   12.735   14.059   9.7083 0.000000 0.000000 
1 1 1    0   18   49 o   19.546   8.5413   5.2239   6.6417   0.8788   9.2606   9.8264   9.5309   16.341   10.894   22.752   13.158 0.000000 0.000000 
1 1 1    0   18   50 o   19.990   8.4654   4.5312   6.6174   13.643   9.6768  -3.4725   9.0694   25.986   13.858   13.993   9.7261 0.000000 0.000000 
1 1 1    0   18   51 o   25.586   13.660   13.369   9.4101   13.369   9.4101   13.369   9.4101   25.586   13.660   25.586   13.660 0.000000 0.000000 
1 1 1    0   18   52 o   22.941   9.0566   10.639   6.5677   15.776   9.2626   5.4443   9.3138   27.663   13.837   18.220   11.689 0.000000 0.000000 
1 1 1    0   19    1 o   51.446   2.4297   26.872   2.4711   28.786   3.4839   24.933   3.5056   53.347   3.2912   49.545   3.5751 0.000000 0.000000 
1 1 1    0   19    2 o   82.851   1.7509   68.918   2.8915   65.365   4.1134   72.390   4.0655   80.724   2.5534   84.978   2.3963 0.000000 0.000000 
1 1 1    0   19    3 o   66.569   1.9853   44.545   2.6219   39.358   3.6495   50.077   3.7691   62.527   2.9321   70.610   2.6773 0.000000 0.000000 
1 1 1    0   19    4 f  109.556   1.6386  120.162   3.5838  120.950   5.1810  119.439   4.9627  109.898   2.3596  109.214   2.2742 0.000000 0.000000 
1 1 1    0   19    5 o  187.856   1.7405  352.572   6.5287  363.360   9.5209  342.997   8.9698  190.564   2.4990  185.148   2.4233 0.000000 0.000000 
1 1 1    0   19    6 o  164.368   1.6806  270.398   5.5212  264.978   7.8180  275.791   7.7984  162.722   2.4034  166.014   2.3498 0.000000 0.000000 
1 1 1    0   19    7 o  434.523   3.7990  1890.78   31.167  1886.17   53.763  1893.12   38.251  434.064   6.1959  434.981   4.3978 0.000000 0.000000 
1 1 1    0   19    8 o  234.889   2.7637  550.904   12.939  534.904   17.551  569.954   19.150  231.165   3.7984  238.612   4.0154 0.000000 0.000000 
1 1 1    0   19    9 o  627.161   5.0538  3935.37   63.381  3935.37   63.381  3935.37   63.381  627.161   5.0538  627.161   5.0538 0.000000 0.000000 
1 1 1    0   19   10 o  489.776   4.0155  2403.32   34.143  2405.87   39.491  2395.77   67.946  490.393   4.0271  489.158   6.9483 0.000000 0.000000 
1 1 1    0   19   11 o  209.431   2.2344  437.631   7.9596  436.420   9.1091  441.540   16.369  208.865   2.1812  209.997   3.9004 0.000000 0.000000 
1 1 1    0   19   12 o   13.596   6.0462   1.2654   3.0206   1.3837   3.5086   0.9267   5.9374   12.370   7.5769   14.822   9.4241 0.000000 0.000000 
1 1 1    0   19   13 o  442.934   3.6962  1973.63   28.445  1983.98   32.950  1943.35   56.360  445.322   3.7001  440.546   6.3997 0.000000 0.000000 
1 1 1    0   19   14 o   70.433   3.1379   49.559   3.6573   49.033   4.1479   51.397   7.7523   69.828   2.9818   71.037   5.5223 0.000000 0.000000 
1 1 1    0   19   15 o   64.889   3.7454   45.128   4.3992   49.384   5.4348   37.042   7.4916   69.939   3.9111   59.839   6.3886 0.000000 0.000000 
1 1 1    0   19   16 o  215.591   2.0234  465.249   8.7177  471.381   12.214  458.880   12.447  217.042   2.8147  214.139   2.9075 0.000000 0.000000 
1 1 1    0   19   17 o  323.221   2.5214  1045.43   16.294  1050.90   22.986  1039.91   23.102  324.072   3.5473  322.369   3.5841 0.000000 0.000000 
1 1 1    0   19   18 o  215.643   2.3805  461.581   9.8581  479.474   16.549  451.741   12.273  218.827   3.7839  212.458   2.8896 0.000000 0.000000 
1 1 1    0   19   19 o  164.067   1.9474  269.474   6.3747  269.531   8.7583  269.408   9.2960  164.091   2.6703  164.042   2.8353 0.000000 0.000000 
1 1 1    0   19   20 o  531.901   4.6283  2854.22   46.876  2900.75   58.289  2769.03   78.869  538.240   5.4160  525.561   7.5068 0.000000 0.000000 
1 1 1    0   19   21 o  273.773   2.2970  750.182   12.572  757.844   17.729  742.434   17.829  275.181   3.2224  272.364   3.2742 0.000000 0.000000 
1 1 1    0   19   22 o   96.765   2.3307   93.289   4.4788   86.715   5.9960  101.586   6.7363   92.931   3.2346  100.598   3.3563 0.000000 0.000000 
1 1 1    0   19   23 o   34.559   7.6109   13.468   4.4831   21.229   8.0067   9.9235   5.4108   42.331   10.964   26.788   10.559 0.000000 0.000000 
1 1 1    0   19   24 o  311.533   2.4883  971.126   15.487  961.258   21.424  981.927   22.413  309.882   3.4577  313.185   3.5793 0.000000 0.000000 
1 1 1    0   19   25 o  384.034   2.9036  1476.78   22.292  1474.20   31.229  1479.46   31.832  383.696   4.0705  384.371   4.1419 0.000000 0.000000 
1 1 1    0   19   26 o   32.552   7.8712   12.837   4.2201   11.625   4.9456   16.084   8.0936   30.543   9.2926   34.562   12.707 0.000000 0.000000 
1 1 1    0   19   27 o   34.633   6.0731   14.066   3.6254   14.357   4.9598   13.731   5.3126   35.398   8.0508   33.869   9.0948 0.000000 0.000000 
1 1 1    0   19   28 f   21.712   6.3364   3.0741   4.0579   14.015   6.1051  -5.5843   5.4312   33.318   10.466   10.105   7.1455 0.000000 0.000000 
1 1 1    0   19   29 o  257.712   2.2828  665.213   11.761  670.135   16.554  660.196   16.711  258.679   3.2009  256.746   3.2555 0.000000 0.000000 
1 1 1    0   19   30 o   54.534   4.5881   29.032   4.4806   26.271   5.2630   36.303   8.5403   50.356   5.3319   58.712   7.4682 0.000000 0.000000 
1 1 1    0   19   31 o   92.663   2.5145   86.382   4.6418   86.880   6.4558   85.849   6.6788   92.952   3.4833   92.375   3.6272 0.000000 0.000000 
1 1 1    0   19   32 o   85.020   2.8372   72.679   4.7559   60.121   6.5207   86.951   6.9515   77.100   4.2560   92.939   3.7531 0.000000 0.000000 
1 1 1    0   19   33 o   14.193   6.4527   0.5425   4.0563   0.2874   5.6860   0.8069   5.7884   13.924   9.0015   14.463   9.2478 0.000000 0.000000 
1 1 1    0   19   34 o   21.978   8.4007   4.8640   5.2090   12.471   8.9290   0.9397   6.4134   28.725   13.693   15.231   9.7368 0.000000 0.000000 
1 1 1    0   19   35 o   17.504   7.1517   2.9332   4.4694   6.9774   6.0168  -2.0456   6.6760   21.530   11.071   13.479   9.0566 0.000000 0.000000 
1 1 1    0   19   36 o   14.633   6.8750  -0.7199   4.8443   0.8425   5.6491  -5.0618   9.4171   14.316   9.1452   14.951   10.268 0.000000 0.000000 
1 1 1    0   19   37 o  124.167   2.4953  154.627   6.1763  149.149   8.4555  160.892   9.0435  121.819   3.4768  126.516   3.5804 0.000000 0.000000 
1 1 1    0   19   38 o   63.329   3.9222   41.057   4.8783   37.222   6.6203   45.614   7.2162   60.020   5.6062   66.637   5.4867 0.000000 0.000000 
1 1 1    0   19   39 f   44.647   5.6930   21.903   4.6105   21.934   6.3539   21.868   6.7004   44.947   7.6752   44.348   8.4104 0.000000 0.000000 
1 1 1    0   19   40 o   40.875   6.6965   19.628   4.7429   21.382   6.5559   17.702   6.8702   43.780   8.3451   37.970   10.475 0.000000 0.000000 
1 1 1    0   19   41 o   92.253   2.9434   85.898   5.3960   80.753   7.3557   91.892   7.9400   89.263   4.1393   95.243   4.1857 0.000000 0.000000 
1 1 1    0   19   42 o   12.406   5.9632  -3.3468   4.3430   0.7541   6.2569  -7.1594   6.0330   14.676   9.4719   10.137   7.2474 0.000000 0.000000 
1 1 1    0   19   43 o   62.201   5.2034   39.116   5.7114   44.682   11.166   37.145   6.6466   64.764   8.7283   59.637   5.6673 0.000000 0.000000 
1 1 1    0   19   44 o   25.444   8.7730   10.513   5.2171   9.8602   8.2604   10.947   6.7291   24.416   12.864   26.472   11.933 0.000000 0.000000 
1 1 1    0   19   45 o   39.038   8.9962   20.706   6.1941   18.239   8.2347   23.921   9.4000   35.803   12.673   42.274   12.772 0.000000 0.000000 
1 1 1    0   19   46 o   17.834   7.7365   1.1442   5.8861   9.0856   8.2632  -7.0363   8.3866   23.085   12.662   12.583   8.8933 0.000000 0.000000 
1 1 1    0   19   47 o   19.145   7.9031   1.5889   6.1320   12.331   8.5366  -9.8633   8.8140   26.337   13.266   11.954   8.5942 0.000000 0.000000 
1 1 1    0   19   48 o   32.518   9.6997   17.489   6.4452   20.699   9.3637   14.600   8.8849   36.381   13.776   28.654   13.659 0.000000 0.000000 
1 1 1    0   19   49 o   15.129   7.2758  -1.9753   6.4036   3.1427   9.3977  -6.4114   8.7492   17.543   11.427   12.716   9.0090 0.000000 0.000000 
1 1 1    0   19   50 o   20.687   8.5338   5.4272   6.4479   14.746   9.6031  -2.2228   8.7010   27.180   13.984   14.195   9.7848 0.000000 0.000000 
1 1 1    0   19   51 o   26.037   13.696   13.774   9.3532   13.774   9.3532   13.774   9.3532   26.037   13.696   26.037   13.696 0.000000 0.000000 
1 1 1    0   20    0 o  299.647   3.2547  898.650   19.494  890.732   27.568  906.568   27.570  298.324   4.6229  300.969   4.5826 0.000000 0.000000 
1 1 1    0   20    1 o  268.532   2.1239  721.334   11.403  711.830   16.008  731.122   16.246  266.736   3.0016  270.328   3.0057 0.000000 0.000000 
1 1 1    0   20    2 o  338.149   2.5156  1143.83   17.007  1154.33   24.285  1133.73   23.824  339.671   3.5756  336.627   3.5396 0.000000 0.000000 
1 1 1    0   20    3 o  310.368   2.3575  963.346   14.625  978.144   21.018  949.456   20.363  312.677   3.3619  308.058   3.3060 0.000000 0.000000 
1 1 1    0   20    4 f  330.818   2.4821  1094.55   16.413  1108.60   23.589  1081.37   22.851  332.874   3.5441  328.762   3.4761 0.000000 0.000000 
1 1 1    0   20    5 o  614.424   4.2872  3774.92   52.641  3691.86   72.946  3865.17   76.042  607.379   6.0063  621.468   6.1193 0.000000 0.000000 
1 1 1    0   20    6 o  130.426   2.0489  172.443   5.0681  163.683   8.5336  177.216   6.2995  127.799   3.3438  133.055   2.3689 0.000000 0.000000 
1 1 1    0   20    7 o  513.729   4.4936  2613.92   42.738  2715.33   77.305  2569.28   51.289  520.739   7.4260  506.718   5.0621 0.000000 0.000000 
1 1 1    0   20    8 o  314.728   2.9195  993.731   17.509  999.445   21.730  983.156   29.564  316.058   3.4386  313.398   4.7190 0.000000 0.000000 
1 1 1    0   20    9 o  508.883   4.1747  2590.81   42.483  2590.81   42.483  2590.81   42.483  508.883   4.1747  508.883   4.1747 0.000000 0.000000 
1 1 1    0   20   10 o   57.092   3.7286   35.915   3.2426   37.616   3.6513   29.567   7.0533   61.107   3.0031   53.076   6.8257 0.000000 0.000000 
1 1 1    0   20   11 f   69.679   2.9951   46.465   3.4254   44.554   3.8434   53.845   7.5529   66.555   2.8992   72.802   5.2418 0.000000 0.000000 
1 1 1    0   20   12 o  244.461   2.4396  602.496   10.302  606.919   11.906  589.318   20.551  246.310   2.4174  242.612   4.2383 0.000000 0.000000 
1 1 1    0   20   13 o  616.974   5.0015  3813.13   53.385  3815.01   61.631  3807.49  106.834  617.469   4.9913  616.480   8.6686 0.000000 0.000000 
1 1 1    0   20   14 o  141.762   2.7432  201.215   7.7712  201.215   7.7712  201.215   7.7712  141.762   2.7432  141.762   2.7432 0.000000 0.000000 
1 1 1    0   20   15 o  617.567   5.0127  3814.87   53.415  3810.65   61.562  3827.72  107.441  617.093   4.9888  618.042   8.6959 0.000000 0.000000 
1 1 1    0   20   16 o  207.739   2.4934  427.754   9.5874  420.844   11.509  443.420   17.329  205.067   2.8074  210.411   4.1214 0.000000 0.000000 
1 1 1    0   20   17 o  163.207   2.2323  265.249   7.0868  273.156   11.493  260.398   9.0020  165.135   3.4832  161.278   2.7927 0.000000 0.000000 
1 1 1    0   20   18 o  176.021   1.9594  310.145   6.8932  316.695   9.7706  303.653   9.7266  177.874   2.7479  174.168   2.7939 0.000000 0.000000 
1 1 1    0   20   19 o  167.353   1.9851  279.960   6.6282  273.792   9.0646  287.047   9.7166  165.378   2.7423  169.328   2.8710 0.000000 0.000000 
1 1 1    0   20   20 o  115.768   2.5733  136.933   5.5629  141.799   6.8328  127.368   9.5801  118.957   2.8757  112.578   4.2682 0.000000 0.000000 
1 1 1    0   20   21 o  196.996   2.0092  388.283   7.8999  385.541   10.853  391.374   11.521  196.261   2.7661  197.731   2.9148 0.000000 0.000000 
1 1 1    0   20   22 o  216.883   2.7913  471.243   12.018  471.370   16.094  471.083   18.068  216.939   3.7117  216.828   4.1700 0.000000 0.000000 
1 1 1    0   20   23 o   87.438   3.2898   75.285   5.3055   82.263   9.6590   72.271   6.3491   90.146   5.3976   84.730   3.7626 0.000000 0.000000 
1 1 1    0   20   24 o  223.450   2.0921  499.920   9.3357  501.996   12.919  497.652   13.506  223.942   2.8855  222.959   3.0301 0.000000 0.000000 
1 1 1    0   20   25 o   48.924   3.8300   25.037   3.6205   26.248   4.8449   23.506   5.4485   50.495   4.8813   47.352   5.9031 0.000000 0.000000 
1 1 1    0   20   26 o  160.651   2.5123  256.971   7.3294  254.557   8.6903  262.917   13.641  159.432   2.7272  161.870   4.2200 0.000000 0.000000 
1 1 1    0   20   27 o   74.816   3.1457   56.412   4.6572   59.562   6.9332   53.823   6.2866   76.709   4.5525   72.923   4.3425 0.000000 0.000000 
1 1 1    0   20   28 o  174.770   2.0204  305.198   7.0343  297.451   9.5154  314.534   10.446  172.337   2.7623  177.203   2.9492 0.000000 0.000000 
1 1 1    0   20   29 o   21.964   7.1483   7.2941   4.2056   10.369   4.9839  -0.3083   7.8372   28.044   9.8285   15.883   10.382 0.000000 0.000000 
1 1 1    0   20   30 o   58.068   4.5839   34.904   5.0277   35.886   8.2890   34.332   6.3238   58.428   7.2780   57.708   5.5749 0.000000 0.000000 
1 1 1    0   20   31 o   36.628   6.4847   15.463   4.0872   12.649   5.3642   19.359   6.3108   31.811   9.6775   41.446   8.6343 0.000000 0.000000 
1 1 1    0   20   32 o   84.068   2.7708   71.276   4.6298   71.283   6.3741   71.268   6.7359   84.093   3.8067   84.044   4.0271 0.000000 0.000000 
1 1 1    0   20   33 o   77.909   3.8296   62.914   5.4528   64.792   6.6224   58.961   9.6088   80.068   4.1592   75.751   6.4315 0.000000 0.000000 
1 1 1    0   20   34 o   57.286   5.3055   33.290   5.6665   39.912   9.8150   29.980   6.9399   61.230   8.2481   53.343   6.6755 0.000000 0.000000 
1 1 1    0   20   35 o   13.734   6.4283  -0.9438   4.4300  -1.4375   6.0607  -0.3774   6.4913   13.126   8.7665   14.341   9.4044 0.000000 0.000000 
1 1 1    0   20   36 o   90.530   4.0475   83.257   7.1703   82.031   9.3765   84.984   11.127   89.852   5.2552   91.207   6.1571 0.000000 0.000000 
1 1 1    0   20   37 o   9.2506   4.7435 -10.3661   4.3111 -10.0306   5.9608 -10.7341   6.2426   9.1768   6.6495   9.3243   6.7666 0.000000 0.000000 
1 1 1    0   20   38 o  179.186   2.8056  320.233   9.2884  316.113   11.150  329.575   16.791  177.494   3.1430  180.877   4.6484 0.000000 0.000000 
1 1 1    0   20   39 o   85.435   3.1453   74.794   5.2809   82.609   7.2271   65.840   7.7353   90.422   4.0133   80.448   4.8441 0.000000 0.000000 
1 1 1    0   20   40 o   45.686   5.6655   22.870   4.7295   21.578   6.5387   24.287   6.8491   44.008   8.2499   47.364   7.7671 0.000000 0.000000 
1 1 1    0   20   41 o   61.584   3.9937   39.321   4.8357   37.085   6.6785   41.785   7.0110   59.685   5.6905   63.482   5.6050 0.000000 0.000000 
1 1 1    0   20   42 o   85.056   3.1649   73.885   5.3355   79.553   7.4975   68.070   7.5945   88.470   4.2584   81.642   4.6833 0.000000 0.000000 
1 1 1    0   20   43 o   21.415   8.2592   3.9283   5.2998   14.105   9.1105  -1.2770   6.5156   29.399   13.851   13.430   9.0003 0.000000 0.000000 
1 1 1    0   20   44 o   55.896   5.7770   31.936   5.8367   45.846   10.029   24.812   7.1773   64.887   7.9237   46.906   8.4089 0.000000 0.000000 
1 1 1    0   20   45 o   21.402   8.9183   7.0152   6.3878   7.6417   8.5167   6.2095   9.6579   21.833   12.510   20.970   12.713 0.000000 0.000000 
1 1 1    0   20   46 o   14.485   6.9883  -2.4237   6.0042  -1.6409   8.4518  -3.2213   8.5311   14.830   10.035   14.141   9.7282 0.000000 0.000000 
1 1 1    0   20   47 o   43.052   8.7807   25.107   6.5491   24.990   9.1552   25.229   9.3723   43.075   12.277   43.029   12.557 0.000000 0.000000 
1 1 1    0   20   48 o   13.905   6.7760  -5.5274   6.1307   2.8147   8.6360 -14.0025   8.7046   17.126   11.079   10.685   7.8044 0.000000 0.000000 
1 1 1    0   20   49 o   26.921   9.3200   13.692   6.1348   10.742   9.0080   16.244   8.3781   23.298   13.045   30.543   13.315 0.000000 0.000000 
1 1 1    0   20   50 o   22.005   8.4517   7.6410   6.1938  -0.8157   8.8922   15.611   8.6324   14.942   10.178   29.067   13.496 0.000000 0.000000 
1 1 1    0   20   51 o   15.394   7.3568   0.3174   6.3724   0.2800   9.3955   0.3493   8.6719   15.603   10.567   15.184   10.239 0.000000 0.000000 
1 1 1    0   21    1 o   79.117   2.0988   62.623   3.3043   58.255   4.5167   67.653   4.8468   76.147   2.9757   82.087   2.9607 0.000000 0.000000 
1 1 1    0   21    2 o  143.371   1.7047  205.717   4.8845  202.300   6.8687  209.214   6.9475  142.165   2.4173  144.577   2.4042 0.000000 0.000000 
1 1 1    0   21    3 o  511.457   3.6192  2613.02   36.967  2531.23   50.759  2705.40   53.944  502.951   5.0473  519.963   5.1884 0.000000 0.000000 
1 1 1    0   21    4 o   27.715   5.6477   11.275   3.1859   3.7636   5.5945   14.880   3.8757   17.317   10.051   38.113   5.1534 0.000000 0.000000 
1 1 1    0   21    5 o  404.628   3.5998  1630.01   27.273  1663.10   48.092  1614.32   33.112  407.583   5.9024  401.674   4.1227 0.000000 0.000000 
1 1 1    0   21    6 o  115.466   1.8294  133.580   4.2183  131.662   6.0226  135.428   5.9101  114.648   2.6297  116.284   2.5439 0.000000 0.000000 
1 1 1    0   21    7 o  422.079   3.0624  1781.96   25.840  1752.52   36.093  1812.91   37.009  418.504   4.3132  425.654   4.3484 0.000000 0.000000 
1 1 1    0   21    8 o  410.493   3.6289  1696.81   28.498  1722.67   35.620  1650.83   47.502  414.922   4.2935  406.065   5.8518 0.000000 0.000000 
1 1 1    0   21    9 o  299.940   2.7221  906.049   14.222  912.095   16.502  888.592   28.040  301.953   2.7330  297.927   4.7086 0.000000 0.000000 
1 1 1    0   21   10 o  323.261   2.8586  1066.46   16.388  1091.84   19.291  1000.67   31.063  330.367   2.9201  316.155   4.9153 0.000000 0.000000 
1 1 1    0   21   11 o  600.686   4.8743  3613.66   50.719  3614.82   58.588  3610.20  101.318  601.055   4.8745  600.316   8.4425 0.000000 0.000000 
1 1 1    0   21   12 o  529.008   4.3704  2767.18   39.320  2736.88   44.902  2866.81   81.430  523.017   4.2932  534.999   7.6137 0.000000 0.000000 
1 1 1    0   21   13 o  297.446   2.7664  874.543   13.953  865.060   15.914  906.072   29.017  294.062   2.7063  300.829   4.8256 0.000000 0.000000 
1 1 1    0   21   14 o  201.517   2.3092  401.347   7.8586  396.955   8.9474  416.168   16.437  199.188   2.2466  203.846   4.0353 0.000000 0.000000 
1 1 1    0   21   15 o  169.267   2.2769  278.219   6.3749  271.733   7.1768  302.476   13.879  164.790   2.1784  173.744   3.9989 0.000000 0.000000 
1 1 1    0   21   16 o  154.680   2.5324  239.497   7.8294  239.497   7.8294  239.497   7.8294  154.680   2.5324  154.680   2.5324 0.000000 0.000000 
1 1 1    0   21   17 o   75.156   3.7608   57.088   4.9314   56.761   5.7501   57.995   9.5888   75.027   3.8535   75.285   6.4595 0.000000 0.000000 
1 1 1    0   21   18 o   36.159   5.9979   16.281   3.6997   22.333   5.0929   9.5182   5.3837   46.224   5.6483   26.094   10.583 0.000000 0.000000 
1 1 1    0   21   19 o  471.801   4.1761  2238.44   37.295  2256.77   45.976  2203.16   63.776  474.774   4.8430  468.828   6.8048 0.000000 0.000000 
1 1 1    0   21   20 o  185.526   1.9767  344.634   7.3267  347.320   10.218  341.791   10.512  186.274   2.7439  184.777   2.8460 0.000000 0.000000 
1 1 1    0   21   21 o   41.416   5.2769   19.495   3.7228   23.406   5.0344   14.776   5.5301   47.434   5.4284   35.398   9.0508 0.000000 0.000000 
1 1 1    0   21   22 o  398.694   3.7183  1584.93   27.627  1614.53   49.124  1571.24   33.411  401.260   6.1244  396.128   4.2183 0.000000 0.000000 
1 1 1    0   21   23 o   99.819   3.0368   99.758   5.5627  101.683   10.094   98.919   6.6663  100.384   5.0551   99.254   3.3667 0.000000 0.000000 
1 1 1    0   21   24 o   94.674   2.3601   90.921   4.3989   96.854   5.8956   83.470   6.6069   98.245   3.0067   91.102   3.6387 0.000000 0.000000 
1 1 1    0   21   25 o  139.120   2.0499  193.999   5.6665  194.671   7.6306  193.173   8.4609  139.403   2.7392  138.836   3.0503 0.000000 0.000000 
1 1 1    0   21   26 o   20.697   6.7867   6.6289   3.6816   8.7953   4.1693  -1.0402   7.8445   25.941   8.9420   15.453   10.212 0.000000 0.000000 
1 1 1    0   21   27 o  183.427   2.0727  335.733   7.5614  325.172   10.131  349.013   11.361  180.192   2.8128  186.663   3.0450 0.000000 0.000000 
1 1 1    0   21   28 o  225.200   2.1873  508.119   9.8384  512.845   13.662  503.028   14.179  226.296   3.0199  224.103   3.1649 0.000000 0.000000 
1 1 1    0   21   29 o  190.643   2.1219  363.191   8.0537  354.922   10.859  373.300   12.006  188.247   2.8858  193.039   3.1116 0.000000 0.000000 
1 1 1    0   21   30 o   51.943   4.1669   28.094   4.1870   27.962   5.5334   28.271   6.4040   51.957   5.4309   51.930   6.3212 0.000000 0.000000 
1 1 1    0   21   31 o  105.415   2.4917  111.293   5.1736  109.360   6.7696  114.008   8.0221  104.353   3.2505  106.476   3.7775 0.000000 0.000000 
1 1 1    0   21   32 o   12.151   5.7817  -4.1509   4.2181   1.7048   5.6082 -11.7785   6.4007   15.053   9.3948   9.2490   6.7417 0.000000 0.000000 
1 1 1    0   21   33 o   31.314   7.2987   13.204   4.3458   17.086   5.9618   8.8034   6.3480   38.415   8.9333   24.214   11.545 0.000000 0.000000 
1 1 1    0   21   34 o   33.488   8.6789   14.895   5.1816   16.188   8.7774   14.203   6.4196   33.868   13.471   33.109   10.946 0.000000 0.000000 
1 1 1    0   21   35 o  115.098   2.9665  134.102   6.7173  129.095   10.270  137.845   8.8803  113.130   4.5550  117.066   3.8017 0.000000 0.000000 
1 1 1    0   21   36 o   14.967   6.7904   0.1662   4.5946  -2.5428   6.4565   2.9456   6.5398   12.908   8.7479   17.026   10.388 0.000000 0.000000 
1 1 1    0   21   37 o   30.352   9.2318   10.710   5.2111   7.5395   5.9731   20.814   10.662   22.254   11.115   38.449   14.743 0.000000 0.000000 
1 1 1    0   21   38 o   13.906   6.3860  -1.5140   4.5010   3.2847   5.9543  -7.9126   6.8755   16.842   10.099   10.969   7.8189 0.000000 0.000000 
1 1 1    0   21   39 o   12.858   6.1605  -2.3815   4.4892  -3.0356   6.1263  -1.6231   6.5974   12.173   8.3389   13.543   9.0702 0.000000 0.000000 
1 1 1    0   21   40 o   17.937   7.3851   4.2520   4.3753   5.7433   5.9444   2.4889   6.4634   19.531   10.732   16.343   10.148 0.000000 0.000000 
1 1 1    0   21   41 o   15.019   6.6639   0.4453   4.3343  -3.8465   6.1031   4.8125   6.1565   11.625   8.0715   18.414   10.606 0.000000 0.000000 
1 1 1    0   21   42 o   15.065   6.7701   1.4731   4.3249   0.9112   6.0312   2.0680   6.2053   14.500   9.3380   15.631   9.8050 0.000000 0.000000 
1 1 1    0   21   43 o   34.967   7.0923   17.399   4.9990   7.9323   7.5679   24.726   6.6584   22.166   12.129   47.769   7.3546 0.000000 0.000000 
1 1 1    0   21   44 o   15.819   7.0806   0.4679   5.2160  -6.9393   8.1569   5.5919   6.7843   12.458   8.7972   19.179   11.097 0.000000 0.000000 
1 1 1    0   21   45 o   24.693   9.4953   10.597   6.5183   10.677   8.6495   10.492   9.9165   24.849   13.143   24.536   13.708 0.000000 0.000000 
1 1 1    0   21   46 o   16.934   7.7670   2.0714   6.0064   3.2227   8.8597   1.0922   8.1708   17.849   11.427   16.018   10.523 0.000000 0.000000 
1 1 1    0   21   47 o   54.566   7.0129   35.393   6.7218   27.505   9.1559   44.614   9.8997   46.181   11.467   62.952   8.0766 0.000000 0.000000 
1 1 1    0   21   48 o   12.305   6.1857  -6.9124   5.9580  -6.1867   8.5752  -7.5897   8.2842   12.666   8.9612   11.945   8.5292 0.000000 0.000000 
1 1 1    0   21   49 o   19.032   8.4172   5.6938   6.4897   7.6895   9.0655   3.5960   9.2944   20.452   12.361   17.611   11.429 0.000000 0.000000 
1 1 1    0   21   50 o   14.585   7.0406  -2.5861   6.0881   3.8242   9.0212  -7.9473   8.2500   17.497   11.321   11.672   8.3740 0.000000 0.000000 
1 1 1    0   21   51 o   20.627   8.6589   8.6618   6.3994   4.2273   9.0775   13.043   9.0229   17.058   11.160   24.196   13.243 0.000000 0.000000 
1 1 1    0   22    0 o  641.054   6.3254  4111.97   81.022  4187.52  116.838  4041.99  112.452  646.718   9.0371  635.390   8.8529 0.000000 0.000000 
1 1 1    0   22    1 f  291.001   2.2887  847.103   13.315  856.183   19.032  838.399   18.634  292.528   3.2539  289.474   3.2195 0.000000 0.000000 
1 1 1    0   22    2 o  162.933   1.7732  265.479   5.7729  258.031   8.0284  273.453   8.3070  160.567   2.5014  165.299   2.5140 0.000000 0.000000 
1 1 1    0   22    3 o  117.689   2.2325  140.444   5.0012  133.355   8.3460  144.416   6.2470  115.297   3.6272  120.082   2.6039 0.000000 0.000000 
1 1 1    0   22    4 o  283.318   2.7350  799.749   14.580  813.897   25.446  792.834   17.790  285.138   4.4645  281.497   3.1607 0.000000 0.000000 
1 1 1    0   22    5 o   82.389   2.2744   68.794   3.6974   62.896   5.4789   73.727   5.0104   79.070   3.4791   85.709   2.9304 0.000000 0.000000 
1 1 1    0   22    6 o  170.571   1.8249  291.191   6.2214  290.306   8.8631  292.050   8.7351  170.314   2.6034  170.828   2.5580 0.000000 0.000000 
1 1 1    0   22    7 o  299.457   2.8647  888.203   16.138  870.664   19.635  924.710   28.329  294.987   3.3291  303.928   4.6629 0.000000 0.000000 
1 1 1    0   22    8 o  317.620   2.4542  1007.70   15.562  1038.45   22.770  980.742   21.319  322.158   3.5349  313.082   3.4055 0.000000 0.000000 
1 1 1    0   22    9 o  223.224   2.3721  502.471   9.0825  506.082   10.461  491.413   18.306  224.916   2.3261  221.531   4.1348 0.000000 0.000000 
1 1 1    0   22   10 o   19.872   6.5925   6.0468   3.3568   7.8372   3.8465   0.3286   6.8742   24.367   8.6784   15.378   9.9261 0.000000 0.000000 
1 1 1    0   22   11 o  395.631   3.3965  1553.96   23.005  1542.29   26.372  1591.10   47.051  392.636   3.3589  398.627   5.9045 0.000000 0.000000 
1 1 1    0   22   12 o  116.718   2.3362  132.899   4.5869  129.868   5.2029  143.474   9.7181  113.885   2.2864  119.552   4.0748 0.000000 0.000000 
1 1 1    0   22   13 o  389.572   3.3752  1492.93   22.232  1470.62   25.298  1568.60   46.588  383.391   3.2997  395.752   5.8889 0.000000 0.000000 
1 1 1    0   22   14 o  152.896   2.2893  231.244   5.8898  228.804   6.6980  239.565   12.369  151.203   2.2160  154.588   4.0065 0.000000 0.000000 
1 1 1    0   22   15 o  332.192   2.9976  1093.92   16.952  1084.32   19.378  1125.21   34.992  329.207   2.9436  335.177   5.2227 0.000000 0.000000 
1 1 1    0   22   16 o  151.973   2.3894  230.377   6.4863  229.140   7.6152  233.644   12.380  151.295   2.5182  152.651   4.0615 0.000000 0.000000 
1 1 1    0   22   17 o  214.250   2.3847  462.609   8.7273  465.477   10.030  453.671   17.707  215.691   2.3257  212.809   4.1639 0.000000 0.000000 
1 1 1    0   22   18 o   97.213   3.1286   94.833   6.0690   94.833   6.0690   94.833   6.0690   97.213   3.1286   97.213   3.1286 0.000000 0.000000 
1 1 1    0   22   19 o  245.785   2.1769  604.614   10.695  603.106   14.956  606.193   15.299  245.473   3.0473  246.097   3.1094 0.000000 0.000000 
1 1 1    0   22   20 o   17.448   6.7514   4.0887   3.5034   6.0111   4.7800   1.8576   5.1497   20.114   9.9596   14.782   9.1175 0.000000 0.000000 
1 1 1    0   22   21 o   20.093   5.5979   1.3993   3.4904  -7.5177   4.6821   12.553   5.2366   8.2908   6.0023   31.895   9.4508 0.000000 0.000000 
1 1 1    0   22   22 o  162.671   2.5672  263.754   7.6997  269.026   13.946  261.442   9.2349  163.766   4.2642  161.577   2.8597 0.000000 0.000000 
1 1 1    0   22   23 o   11.815   5.5862  -2.7580   3.5368  -6.2733   4.7290   1.7041   5.3279   8.8258   6.3337   14.805   9.2036 0.000000 0.000000 
1 1 1    0   22   24 o  152.822   1.9980  234.114   6.0831  236.354   8.3042  231.520   8.9361  153.623   2.7046  152.022   2.9415 0.000000 0.000000 
1 1 1    0   22   25 o  325.998   2.5979  1064.43   16.931  1081.93   23.917  1046.84   23.972  328.691   3.6393  323.305   3.7084 0.000000 0.000000 
1 1 1    0   22   26 o  226.162   2.9416  512.182   13.182  507.893   17.502  517.804   20.040  225.105   3.8901  227.219   4.4135 0.000000 0.000000 
1 1 1    0   22   27 o  277.729   3.0609  767.141   15.679  789.430   28.473  757.441   18.783  280.466   5.0798  274.991   3.4164 0.000000 0.000000 
1 1 1    0   22   28 o   21.157   7.6574   2.1634   4.2567  -1.9679   4.9544   13.811   8.3189   11.366   7.6884   30.949   13.245 0.000000 0.000000 
1 1 1    0   22   29 o  108.771   2.3798  118.997   5.1468  121.239   7.0216  116.394   7.5663  109.904   3.2004  107.637   3.5230 0.000000 0.000000 
1 1 1    0   22   30 o  142.100   2.6872  202.321   6.9957  201.704   8.3654  203.755   12.759  141.852   2.9515  142.349   4.4913 0.000000 0.000000 
1 1 1    0   22   31 o   15.757   6.8346   1.6084   4.0865  -0.6284   5.3902   4.6320   6.2669   12.863   8.4866   18.652   10.716 0.000000 0.000000 
1 1 1    0   22   32 o  100.751   2.6075  102.323   5.2127  104.189   7.0682  100.098   7.7184  101.798   3.4806   99.704   3.8835 0.000000 0.000000 
1 1 1    0   22   33 o   51.690   4.5250   27.981   4.5306   27.037   6.0314   29.204   6.8632   50.776   6.0853   52.604   6.6987 0.000000 0.000000 
1 1 1    0   22   34 o   15.585   7.2580  -3.3661   5.1385   4.8598   9.1092  -7.2055   6.2232   20.705   12.455   10.465   7.4547 0.000000 0.000000 
1 1 1    0   22   35 o   85.729   3.0285   74.273   5.1626   72.284   7.1681   76.415   7.4416   84.533   4.2628   86.924   4.3029 0.000000 0.000000 
1 1 1    0   22   36 o   71.926   3.6493   53.419   5.1233   57.509   6.8970   48.384   7.6525   75.229   4.6201   68.623   5.6501 0.000000 0.000000 
1 1 1    0   22   37 o  120.669   3.4502  147.770   7.3844  148.471   8.6751  145.924   14.071  121.495   3.5770  119.844   5.9009 0.000000 0.000000 
1 1 1    0   22   38 o  104.904   2.7401  111.554   5.6699  115.379   7.5668  106.657   8.5620  107.045   3.5429  102.762   4.1809 0.000000 0.000000 
1 1 1    0   22   39 o   29.379   8.0868   12.224   4.5051   12.435   5.9699   11.946   6.8660   30.257   10.828   28.501   12.014 0.000000 0.000000 
1 1 1    0   22   40 o   20.128   7.2986   3.6329   4.4978  -2.5820   5.9776   11.744   6.8289   12.177   8.3135   28.079   11.999 0.000000 0.000000 
1 1 1    0   22   41 o   36.509   7.0473   16.210   4.4171   14.069   5.8002   19.165   6.8152   33.146   10.047   39.872   9.8853 0.000000 0.000000 
1 1 1    0   22   42 o   33.295   6.9911   16.434   4.9669   6.1555   7.8288   23.359   6.4257   20.340   11.853   46.249   7.4168 0.000000 0.000000 
1 1 1    0   22   43 o   16.643   7.4487   2.3213   5.0172   3.2826   8.2091   1.7481   6.3390   17.966   11.273   15.320   9.7394 0.000000 0.000000 
1 1 1    0   22   44 o   23.137   8.9665   7.9705   5.6202   5.6780   6.8907   12.526   9.7137   19.329   11.184   26.944   14.018 0.000000 0.000000 
1 1 1    0   22   45 o   16.540   7.6387   0.4971   6.2772   4.7197   8.3747  -4.9170   9.4829   18.797   11.611   14.284   9.9295 0.000000 0.000000 
1 1 1    0   22   46 o   36.563   12.887   19.684   8.5382   19.684   8.5382   19.684   8.5382   36.563   12.887   36.563   12.887 0.000000 0.000000 
1 1 1    0   22   47 o   17.567   7.9428   3.1793   6.2340   5.7985   8.3561  -0.1084   9.3618   19.172   11.719   15.962   10.725 0.000000 0.000000 
1 1 1    0   22   48 o   18.839   8.3421   5.2412   6.3413   2.9607   8.6206   7.9302   9.3609   16.926   10.993   20.752   12.551 0.000000 0.000000 
1 1 1    0   22   49 o   16.794   7.6877   2.8497   5.9530   5.2760   8.5414   0.5577   8.3015   18.363   11.513   15.225   10.191 0.000000 0.000000 
1 1 1    0   22   50 o   13.653   6.7394  -3.5770   6.2981  -2.7589   8.6938  -4.4804   9.1363   13.814   9.5950   13.492   9.4664 0.000000 0.000000 
1 1 1    0   23    1 o  177.590   1.8576  315.546   6.5922  312.705   9.1872  318.562   9.4647  176.767   2.5999  178.413   2.6538 0.000000 0.000000 
1 1 1    0   23    2 o  243.576   2.5233  591.138   11.575  601.699   20.163  585.947   14.136  245.158   4.1149  241.993   2.9216 0.000000 0.000000 
1 1 1    0   23    3 o  396.123   2.9157  1569.18   23.085  1538.64   32.108  1601.86   33.215  392.136   4.0949  400.110   4.1518 0.000000 0.000000 
1 1 1    0   23    4 o  632.526   4.4257  4004.22   55.970  4035.31   79.815  3974.13   78.509  634.939   6.2866  630.112   6.2311 0.000000 0.000000 
1 1 1    0   23    5 o   15.104   6.0416   1.9267   3.2002  -2.1389   4.6687   5.5301   4.3953   10.881   7.3982   19.327   9.5535 0.000000 0.000000 
1 1 1    0   23    6 o  209.673   2.3673  441.984   9.4889  446.793   11.840  433.351   15.865  211.305   2.8028  208.041   3.8157 0.000000 0.000000 
1 1 1    0   23    7 o  434.926   3.1564  1892.72   27.447  1900.79   39.139  1884.92   38.500  435.836   4.4912  434.015   4.4364 0.000000 0.000000 
1 1 1    0   23    8 o  287.385   2.3021  826.183   13.226  808.155   18.556  844.799   18.856  284.197   3.2656  290.573   3.2456 0.000000 0.000000 
1 1 1    0   23    9 o  119.480   2.4564  142.546   5.4529  141.508   6.5891  144.801   9.7134  118.851   2.7754  120.109   4.0537 0.000000 0.000000 
1 1 1    0   23   10 o  140.548   2.4945  192.497   6.3624  185.327   7.4940  211.009   12.041  136.040   2.7568  145.055   4.1580 0.000000 0.000000 
1 1 1    0   23   11 f  227.904   2.3932  511.919   9.2950  504.823   10.618  535.190   19.229  224.630   2.3640  231.179   4.1619 0.000000 0.000000 
1 1 1    0   23   12 o   49.004   5.3324   28.263   3.6273   30.303   4.1431   21.565   7.5071   54.638   3.8293   43.369   9.9536 0.000000 0.000000 
1 1 1    0   23   13 o   77.984   2.9938   60.465   3.9498   59.648   4.5137   63.137   8.1607   77.054   2.9382   78.913   5.2172 0.000000 0.000000 
1 1 1    0   23   14 o  312.052   2.8881  965.697   15.312  957.664   17.489  992.070   31.688  309.383   2.8269  314.722   5.0372 0.000000 0.000000 
1 1 1    0   23   15 o  101.229   2.6624   98.088   4.7419   93.060   5.4690  113.316   9.5179   96.329   2.8442  106.128   4.5017 0.000000 0.000000 
1 1 1    0   23   16 o  382.932   3.3282  1481.91   22.197  1496.41   25.775  1440.26   43.668  386.714   3.3331  379.149   5.7617 0.000000 0.000000 
1 1 1    0   23   17 o  274.366   2.6174  753.182   14.359  753.182   14.359  753.182   14.359  274.366   2.6174  274.366   2.6174 0.000000 0.000000 
1 1 1    0   23   18 o  140.569   2.3942  192.868   5.5134  189.137   6.1913  207.160   12.118  137.455   2.2535  143.683   4.2250 0.000000 0.000000 
1 1 1    0   23   19 o   96.602   2.8168   90.276   4.2201   88.238   4.6554   99.670   9.9947   93.821   2.4849   99.384   5.0561 0.000000 0.000000 
1 1 1    0   23   20 o   64.796   3.8285   41.822   4.4582   40.326   5.2701   45.586   8.3598   63.052   4.2176   66.539   6.3907 0.000000 0.000000 
1 1 1    0   23   21 o   64.993   3.0050   42.754   3.8504   42.168   5.1655   43.487   5.7762   64.530   4.0349   65.455   4.4542 0.000000 0.000000 
1 1 1    0   23   22 o  206.527   2.6448  431.728   10.210  414.948   17.772  439.997   12.475  203.423   4.3726  209.631   2.9768 0.000000 0.000000 
1 1 1    0   23   23 o  303.947   2.4732  924.612   15.020  912.762   20.816  937.484   21.695  301.921   3.4482  305.973   3.5463 0.000000 0.000000 
1 1 1    0   23   24 o   15.216   6.2037   1.4116   3.5077   5.8445   4.8252  -3.5566   5.1082   19.804   9.9737   10.629   7.3802 0.000000 0.000000 
1 1 1    0   23   25 o   31.681   8.1811   11.881   4.4717   11.881   4.4717   11.881   4.4717   31.681   8.1811   31.681   8.1811 0.000000 0.000000 
1 1 1    0   23   26 o  109.550   2.8345  119.120   5.5698  117.149   6.5487  124.275   10.590  108.058   3.0355  111.043   4.7878 0.000000 0.000000 
1 1 1    0   23   27 o  328.226   3.2586  1088.02   20.098  1103.45   24.637  1057.32   34.748  331.890   3.7126  324.563   5.3563 0.000000 0.000000 
1 1 1    0   23   28 f  124.118   2.2259  155.060   5.4778  159.454   7.3806  149.671   8.1736  126.112   2.9297  122.125   3.3520 0.000000 0.000000 
1 1 1    0   23   29 o   75.533   3.0004   57.690   4.4420   57.538   5.8242   57.901   6.8678   75.486   3.8795   75.581   4.5782 0.000000 0.000000 
1 1 1    0   23   30 o   32.877   7.1555   13.593   4.0734   13.628   5.3276   13.542   6.3201   33.594   9.1862   32.159   10.974 0.000000 0.000000 
1 1 1    0   23   31 o   61.864   3.5903   39.304   4.3670   40.914   6.0110   37.503   6.3552   63.314   4.8017   60.414   5.3389 0.000000 0.000000 
1 1 1    0   23   32 o  125.024   2.3625  157.189   5.8857  161.437   8.1350  152.522   8.5259  126.823   3.2118  123.226   3.4655 0.000000 0.000000 
1 1 1    0   23   33 o   60.099   3.8785   37.450   4.5497   41.265   6.3127   33.327   6.5631   63.523   5.0306   56.675   5.9047 0.000000 0.000000 
1 1 1    0   23   34 o  102.797   4.0189  106.520   8.2351  106.520   8.2351  106.520   8.2351  102.797   4.0189  102.797   4.0189 0.000000 0.000000 
1 1 1    0   23   35 o   63.877   3.9476   41.945   4.9551   41.249   6.7313   42.768   7.3208   63.350   5.3877   64.404   5.7711 0.000000 0.000000 
1 1 1    0   23   36 o   23.376   8.6165   4.8498   5.2099   0.6753   6.1451   15.520   9.8247   14.666   9.4383   32.086   14.418 0.000000 0.000000 
1 1 1    0   23   37 o  105.517   3.4259  112.326   6.6378  111.652   7.9700  113.852   11.992  105.255   3.7969  105.780   5.7035 0.000000 0.000000 
1 1 1    0   23   38 o   34.005   7.0449   15.303   4.3778   19.595   5.9285   10.156   6.4923   42.026   7.8197   25.984   11.721 0.000000 0.000000 
1 1 1    0   23   39 o   92.032   2.9610   84.812   5.3852   72.454   7.2077  100.429   8.1023   84.459   4.2904   99.605   4.0821 0.000000 0.000000 
1 1 1    0   23   40 o   19.476   6.8201   3.0838   4.4975   11.306   6.0404  -7.1452   6.7375   27.973   11.186   10.978   7.8061 0.000000 0.000000 
1 1 1    0   23   41 o   21.657   7.8242   7.3210   4.5048   9.7613   6.0753   4.3407   6.7139   25.203   11.338   18.112   10.785 0.000000 0.000000 
1 1 1    0   23   42 o   16.558   7.0592   0.8887   4.9700  -7.7095   7.5558   7.4460   6.5984   11.613   8.2597   21.503   11.450 0.000000 0.000000 
1 1 1    0   23   43 o   32.696   8.1287   15.572   4.9474   12.784   7.9833   17.310   6.3037   28.042   12.981   37.350   9.7880 0.000000 0.000000 
1 1 1    0   23   44 o   14.088   9.8260  -5.8591   9.5546  -5.8591   9.5546  -5.8591   9.5546   14.088   9.8260   14.088   9.8260 0.000000 0.000000 
1 1 1    0   23   45 o   12.596   6.3223  -8.5388   6.3340  -3.3849   8.3344 -15.5856   9.7455   13.809   9.5379   11.382   8.3014 0.000000 0.000000 
1 1 1    0   23   46 o   13.737   9.6552  -6.1633   9.5885  -6.1633   9.5885  -6.1633   9.5885   13.737   9.6552   13.737   9.6552 0.000000 0.000000 
1 1 1    0   23   47 o   17.905   7.9714   3.9936   5.9068   7.1736   8.6152   1.1728   8.1142   20.181   12.127   15.629   10.350 0.000000 0.000000 
1 1 1    0   23   48 o   15.230   7.1921  -0.0500   5.9018  -4.0144   8.4486   3.7281   8.2478   13.272   9.2518   17.189   11.014 0.000000 0.000000 
1 1 1    0   23   49 o   10.567   5.4819 -15.6767   6.1819  -6.6823   8.5169 -25.6915   8.9871   12.298   8.7519   8.8351   6.6038 0.000000 0.000000 
1 1 1    0   23   50 o   21.085   8.4913   8.6976   6.1966   2.2236   9.1837   14.108   8.3958   16.055   10.740   26.114   13.155 0.000000 0.000000 
1 1 1    0   24    0 o   55.344   4.6864   31.850   5.0546   30.390   6.9088   33.531   7.4144   53.949   6.5641   56.740   6.6905 0.000000 0.000000 
1 1 1    0   24    1 o  367.043   3.3696  1337.15   23.143  1380.23   40.968  1316.96   28.047  371.294   5.5197  362.791   3.8665 0.000000 0.000000 
1 1 1    0   24    2 o  357.484   2.7021  1278.31   19.311  1259.55   26.980  1298.01   27.651  354.796   3.8032  360.172   3.8395 0.000000 0.000000 
1 1 1    0   24    3 o  514.221   3.6627  2646.23   37.660  2654.32   53.453  2638.27   53.067  515.000   5.1908  513.442   5.1690 0.000000 0.000000 
1 1 1    0   24    4 o  183.954   2.3258  334.430   8.0541  326.178   9.7987  351.618   14.141  180.531   2.7152  187.377   3.7769 0.000000 0.000000 
1 1 1    0   24    5 o  360.172   3.3165  1296.28   22.522  1291.97   27.571  1304.92   39.044  359.328   3.8375  361.016   5.4103 0.000000 0.000000 
1 1 1    0   24    6 o  162.937   1.8675  265.622   6.0790  268.986   8.7567  262.493   8.4458  163.931   2.6725  161.942   2.6092 0.000000 0.000000 
1 1 1    0   24    7 o   44.847   4.3459   20.872   3.6550   25.767   5.4903   16.976   4.8983   49.808   5.6356   39.885   6.6172 0.000000 0.000000 
1 1 1    0   24    8 o  323.074   2.5095  1043.64   16.203  1017.18   22.504  1072.12   23.349  318.825   3.5302  327.323   3.5676 0.000000 0.000000 
1 1 1    0   24    9 o  455.928   3.2999  2080.29   30.079  2095.86   42.978  2065.35   42.112  457.598   4.6972  454.259   4.6363 0.000000 0.000000 
1 1 1    0   24   10 o  164.403   2.2290  277.566   6.4356  285.628   7.5480  256.100   12.317  168.949   2.2347  159.857   3.8573 0.000000 0.000000 
1 1 1    0   24   11 o  215.544   2.4986  464.306   10.139  462.650   12.395  467.652   17.624  215.007   2.8837  216.082   4.0813 0.000000 0.000000 
1 1 1    0   24   12 o  169.663   2.2424  290.177   6.5512  292.076   7.5598  284.452   13.128  170.846   2.2133  168.480   3.9006 0.000000 0.000000 
1 1 1    0   24   13 o  148.160   2.2818  215.531   5.7164  211.816   6.5044  228.134   11.982  145.475   2.2367  150.844   3.9778 0.000000 0.000000 
1 1 1    0   24   14 o  283.877   2.8591  805.493   15.040  803.292   18.128  810.355   26.942  283.319   3.2002  284.436   4.7389 0.000000 0.000000 
1 1 1    0   24   15 o  152.914   2.2810  234.114   5.8947  234.011   6.7328  234.454   12.200  152.912   2.2025  152.915   3.9951 0.000000 0.000000 
1 1 1    0   24   16 o   71.796   3.3714   54.621   3.8375   56.349   4.3369   48.388   8.2372   74.883   2.9053   68.709   6.0848 0.000000 0.000000 
1 1 1    0   24   17 o  151.307   2.1554  230.555   5.6398  231.797   6.5205  226.866   11.237  152.186   2.1432  150.428   3.7402 0.000000 0.000000 
1 1 1    0   24   18 o  441.484   3.7547  1951.37   28.610  1949.85   32.983  1955.97   57.500  441.357   3.7371  441.612   6.5134 0.000000 0.000000 
1 1 1    0   24   19 o  169.860   2.2917  291.706   6.6041  294.162   7.5722  283.902   13.499  171.445   2.2092  168.274   4.0160 0.000000 0.000000 
1 1 1    0   24   20 o  241.059   2.5515  570.408   10.236  561.388   11.569  602.905   21.960  236.854   2.4429  245.264   4.4802 0.000000 0.000000 
1 1 1    0   24   21 o   17.202   6.0990   4.1187   2.9686   6.5489   3.8252   0.4388   4.7071   21.516   8.9547   12.889   8.2828 0.000000 0.000000 
1 1 1    0   24   22 o   84.012   3.7973   72.198   6.2684   63.627   9.0622   80.060   8.6799   79.034   5.7953   88.990   4.9083 0.000000 0.000000 
1 1 1    0   24   23 o   56.707   3.4738   32.831   3.8342   32.284   5.0240   33.596   5.9338   56.233   4.5242   57.181   5.2726 0.000000 0.000000 
1 1 1    0   24   24 o  140.801   2.3881  199.852   6.6445  191.002   10.035  206.761   8.8667  137.975   3.6421  143.628   3.0899 0.000000 0.000000 
1 1 1    0   24   25 o  106.457   2.9674  117.063   5.6126  120.992   6.6502  107.336   10.463  109.820   3.0329  103.093   5.1013 0.000000 0.000000 
1 1 1    0   24   26 o  137.805   2.1414  190.727   5.8718  194.948   8.0054  185.813   8.6387  139.477   2.8725  136.133   3.1767 0.000000 0.000000 
1 1 1    0   24   27 o   45.217   6.7779   24.817   4.4673   26.486   5.2022   20.130   8.7183   50.591   5.2423   39.843   12.501 0.000000 0.000000 
1 1 1    0   24   28 o   19.873   7.1990   4.8994   3.9058   1.5370   5.1764   9.3443   5.9517   14.446   9.0201   25.300   11.222 0.000000 0.000000 
1 1 1    0   24   29 o   9.3715   4.7346  -7.4755   3.7631  -2.9925   4.9228 -13.7780   5.8370   10.669   7.3561   8.0744   5.9628 0.000000 0.000000 
1 1 1    0   24   30 o   14.428   6.4165   1.2910   3.8036   2.3247   4.9453  -0.2062   5.9516   15.007   9.0978   13.850   9.0508 0.000000 0.000000 
1 1 1    0   24   31 f   15.192   6.6642   1.7536   4.0205   3.2446   5.2541  -0.3529   6.2453   16.314   9.6193   14.070   9.2259 0.000000 0.000000 
1 1 1    0   24   32 o   17.293   7.2296   3.5620   4.1694   3.1460   5.4842   4.1317   6.4180   16.402   9.7562   18.185   10.672 0.000000 0.000000 
1 1 1    0   24   33 o   63.139   4.3650   40.985   5.3805   43.883   8.1821   38.777   7.1419   65.061   6.4013   61.216   5.9359 0.000000 0.000000 
1 1 1    0   24   34 o  111.701   3.4613  126.186   7.1927  125.969   12.653  126.290   8.7427  111.412   5.7102  111.990   3.9138 0.000000 0.000000 
1 1 1    0   24   35 o  150.945   2.9686  234.636   8.1888  243.168   9.8812  215.926   14.632  155.650   3.1771  146.241   5.0156 0.000000 0.000000 
1 1 1    0   24   36 o   57.851   4.2289   35.213   4.7361   39.252   6.5204   30.701   6.8907   61.739   5.3577   53.964   6.5443 0.000000 0.000000 
1 1 1    0   24   37 o   88.872   3.8026   78.131   5.9979   75.284   7.0008   85.988   11.630   86.257   4.0776   91.488   6.4198 0.000000 0.000000 
1 1 1    0   24   38 o   13.292   6.2681  -3.0122   4.3994  -7.3592   5.8353   2.7126   6.6966   9.8336   7.0521   16.750   10.365 0.000000 0.000000 
1 1 1    0   24   39 o   94.918   2.9676   92.121   5.5560  103.760   7.7396   79.745   7.9808  101.301   3.8320   88.536   4.5323 0.000000 0.000000 
1 1 1    0   24   40 o   16.324   6.9003   0.9886   4.3314  -3.9248   5.7819   7.2722   6.5386   11.173   7.7657   21.474   11.408 0.000000 0.000000 
1 1 1    0   24   41 o   64.135   4.5089   44.079   5.5644   39.384   8.4010   47.749   7.4271   60.546   7.1029   67.724   5.5559 0.000000 0.000000 
1 1 1    0   24   42 o   36.568   8.0983   17.903   5.1792   17.572   7.7484   18.170   6.9633   35.496   12.169   37.640   10.689 0.000000 0.000000 
1 1 1    0   24   43 o   23.481   8.9849   8.8240   6.4313   13.268   8.5215   2.9423   9.8031   28.283   13.388   18.679   11.986 0.000000 0.000000 
1 1 1    0   24   44 o   61.404   7.9419   40.840   9.7653   40.840   9.7653   40.840   9.7653   61.404   7.9419   61.404   7.9419 0.000000 0.000000 
1 1 1    0   24   45 o   20.252   8.5749   6.3310   6.3237   9.0605   8.3173   2.5916   9.7351   22.581   12.579   17.924   11.657 0.000000 0.000000 
1 1 1    0   24   46 o   13.623   9.4718  -4.0491   8.6550  -4.0491   8.6550  -4.0491   8.6550   13.623   9.4718   13.623   9.4718 0.000000 0.000000 
1 1 1    0   24   47 o   12.450   6.2084  -6.3309   5.6719  -1.1489   8.2857 -10.9003   7.7806   14.423   9.8247   10.477   7.5929 0.000000 0.000000 
1 1 1    0   24   48 o   40.915   8.5844   24.027   6.1959   28.673   8.9517   19.755   8.5846   46.786   11.024   35.043   13.162 0.000000 0.000000 
1 1 1    0   24   49 o   13.610   6.6718  -3.5661   6.0463  -9.1222   8.9186   1.1593   8.2249   11.849   8.5408   15.371   10.252 0.000000 0.000000 
1 1 1    0   25    1 o  255.181   2.6218  651.933   12.677  652.241   15.616  651.337   21.710  255.308   3.0593  255.054   4.2586 0.000000 0.000000 
1 1 1    0   25    2 o  191.999   1.9657  368.940   7.5444  372.470   10.676  365.419   10.662  192.918   2.7683  191.081   2.7914 0.000000 0.000000 
1 1 1    0   25    3 o  185.728   2.3609  345.022   8.2530  344.327   10.093  346.424   14.337  185.484   2.7220  185.971   3.8584 0.000000 0.000000 
1 1 1    0   25    4 o   14.604   6.6373  -2.3738   4.8069  -9.8699   7.0045   4.2992   6.6088   10.558   7.6043   18.651   10.881 0.000000 0.000000 
1 1 1    0   25    5 o  590.055   4.1604  3483.63   49.061  3552.95   70.768  3419.48   68.077  595.698   5.9413  584.412   5.8257 0.000000 0.000000 
1 1 1    0   25    6 o  368.677   2.7809  1360.18   20.498  1366.71   29.238  1353.86   28.744  369.546   3.9569  367.807   3.9085 0.000000 0.000000 
1 1 1    0   25    7 o  249.912   2.1640  625.094   10.810  620.774   15.426  629.263   15.153  249.060   3.0978  250.763   3.0225 0.000000 0.000000 
1 1 1    0   25    8 o   61.393   3.0979   38.301   3.7624   37.778   5.3928   38.797   5.2517   60.959   4.4714   61.827   4.2888 0.000000 0.000000 
1 1 1    0   25    9 o  183.462   1.9058  336.876   6.9839  336.964   10.079  336.795   9.6863  183.482   2.7480  183.442   2.6414 0.000000 0.000000 
1 1 1    0   25   10 o  152.431   2.3067  230.178   5.9331  227.983   6.7570  237.568   12.398  150.929   2.2396  153.933   4.0333 0.000000 0.000000 
1 1 1    0   25   11 o  155.440   2.3020  239.267   5.9943  237.009   6.8057  247.079   12.658  153.891   2.2122  156.989   4.0376 0.000000 0.000000 
1 1 1    0   25   12 o  416.638   3.5689  1734.48   25.620  1730.87   29.500  1745.57   51.680  415.899   3.5471  417.378   6.1941 0.000000 0.000000 
1 1 1    0   25   13 o  122.201   2.4513  150.609   5.4513  151.851   6.5059  147.684   9.9873  123.126   2.6447  121.276   4.1281 0.000000 0.000000 
1 1 1    0   25   14 o   39.759   6.2370   19.783   3.3285   20.983   3.7508   15.333   7.2204   45.210   4.2166   34.308   11.740 0.000000 0.000000 
1 1 1    0   25   15 o   28.008   6.0696   12.002   3.1855   13.994   3.5747   4.3151   7.0210   37.080   4.8235   18.935   11.140 0.000000 0.000000 
1 1 1    0   25   16 o   63.562   3.3331   40.758   4.2126   40.758   4.2126   40.758   4.2126   63.562   3.3331   63.562   3.3331 0.000000 0.000000 
1 1 1    0   25   17 o   64.478   3.4084   42.945   3.6268   43.481   4.1420   41.183   7.5083   65.694   3.1682   63.263   6.0359 0.000000 0.000000 
1 1 1    0   25   18 o   13.698   6.2380   0.4456   3.2616   0.0123   3.7515   1.7873   6.6013   11.188   7.2603   16.208   10.146 0.000000 0.000000 
1 1 1    0   25   19 o  191.738   2.3143  366.017   7.4904  364.122   8.5393  372.339   15.599  190.749   2.2390  192.728   4.0510 0.000000 0.000000 
1 1 1    0   25   20 o  100.141   2.7002  100.871   4.3861  100.901   4.9364  100.756   9.5593  100.336   2.4632   99.946   4.8060 0.000000 0.000000 
1 1 1    0   25   21 o   17.453   7.1418   3.6710   4.2240   5.7918   4.9820  -1.7513   7.9661   19.741   10.091   15.165   10.109 0.000000 0.000000 
1 1 1    0   25   22 o   13.077   6.4010  -5.8596   5.5074  -9.8593   8.0157  -2.2830   7.5799   11.716   8.3710   14.439   9.6860 0.000000 0.000000 
1 1 1    0   25   23 o   78.300   2.8131   62.402   4.3387   70.330   6.0438   53.971   6.2321   83.576   3.6305   73.025   4.2981 0.000000 0.000000 
1 1 1    0   25   24 o   86.481   3.1462   76.096   4.8793   76.865   5.7885   74.210   9.0692   87.436   3.3205   85.527   5.3450 0.000000 0.000000 
1 1 1    0   25   25 o  200.142   2.6429  397.487   9.6375  391.793   11.437  411.427   17.897  197.791   2.8927  202.492   4.4239 0.000000 0.000000 
1 1 1    0   25   26 f  247.712   2.8281  610.016   12.853  602.308   15.336  628.213   23.563  245.226   3.1280  250.199   4.7126 0.000000 0.000000 
1 1 1    0   25   27 o   21.488   7.5686   6.9294   3.9182   7.2997   5.1928   6.4398   5.9706   22.150   10.455   20.827   10.947 0.000000 0.000000 
1 1 1    0   25   28 f  130.416   2.2222  170.664   5.7523  171.168   7.7214  170.036   8.6229  130.656   2.9582  130.177   3.3168 0.000000 0.000000 
1 1 1    0   25   29 o  129.580   2.2355  169.161   5.7545  176.755   7.8554  160.366   8.4539  132.764   2.9617  126.397   3.3494 0.000000 0.000000 
1 1 1    0   25   30 o   11.815   5.7128  -2.7433   3.9814  -2.5908   5.2667  -2.9468   6.0819   11.383   7.7801   12.246   8.3674 0.000000 0.000000 
1 1 1    0   25   31 o  153.259   2.2428  234.843   6.8296  229.003   9.1354  242.244   10.283  151.123   3.0252  155.395   3.3120 0.000000 0.000000 
1 1 1    0   25   32 o  155.670   2.2610  243.747   6.9911  249.632   9.4557  236.650   10.383  157.781   2.9989  153.560   3.3844 0.000000 0.000000 
1 1 1    0   25   33 o   21.222   6.9254   4.0057   4.3463  -3.6384   5.9303   12.877   6.3885   11.642   8.0426   30.802   11.276 0.000000 0.000000 
1 1 1    0   25   34 o   83.501   4.1906   72.627   6.1873   68.429   11.522   74.329   7.3346   81.298   7.1929   85.705   4.3020 0.000000 0.000000 
1 1 1    0   25   35 o   71.954   3.4678   53.013   4.9176   55.438   6.7327   50.241   7.1998   73.834   4.5961   70.073   5.1942 0.000000 0.000000 
1 1 1    0   25   36 o   83.183   3.1938   71.086   5.2046   77.414   7.0229   63.376   7.7517   87.500   4.0314   78.866   4.9548 0.000000 0.000000 
1 1 1    0   25   37 o   37.693   7.9535   20.421   5.3150   23.480   6.2877   12.765   9.9475   47.096   6.9581   28.289   14.304 0.000000 0.000000 
1 1 1    0   25   38 o   91.651   2.9721   85.207   5.3948   85.359   7.2743   85.021   8.0422   91.809   3.9777   91.492   4.4170 0.000000 0.000000 
1 1 1    0   25   39 o   55.381   4.1607   32.227   4.5335   37.591   6.2941   26.443   6.5353   60.190   5.3069   50.572   6.4095 0.000000 0.000000 
1 1 1    0   25   40 o   21.054   7.1721   5.8654   4.3739   11.721   6.0116  -0.7209   6.3758   28.475   11.107   13.634   9.0768 0.000000 0.000000 
1 1 1    0   25   41 o   24.105   7.9128   9.1034   5.0858   2.2303   8.0199   13.726   6.5774   17.104   10.912   31.107   11.462 0.000000 0.000000 
1 1 1    0   25   42 o   14.782   7.1046  -2.4928   6.0369  -3.1962   8.1012  -1.6146   9.0529   13.961   9.5705   15.603   10.503 0.000000 0.000000 
1 1 1    0   25   43 o   19.270   8.3597   4.8547   6.2073   7.1587   8.2549   1.8568   9.4160   20.989   12.198   17.551   11.435 0.000000 0.000000 
1 1 1    0   25   44 o   22.651   13.124   9.0708   9.5103   9.0708   9.5103   9.0708   9.5103   22.651   13.124   22.651   13.124 0.000000 0.000000 
1 1 1    0   25   45 o   12.964   6.3949  -4.8567   5.6594  -1.5050   8.0492  -8.1334   7.9587   14.337   9.7355   11.590   8.2946 0.000000 0.000000 
1 1 1    0   25   46 o   26.363   7.2487   9.4010   5.7688  -5.5073   8.5991   21.601   7.7791   12.910   9.0944   39.816   11.290 0.000000 0.000000 
1 1 1    0   25   47 o   27.720   9.2212   13.463   6.0920   20.014   9.2586   8.4610   8.0898   34.342   13.869   21.099   12.156 0.000000 0.000000 
1 1 1    0   25   48 o   25.261   9.1389   12.401   6.1567   8.4303   8.9993   15.894   8.4412   20.902   12.468   29.620   13.365 0.000000 0.000000 
1 1 1    0   25   49 o   15.140   7.1600   1.5444   5.7850  -0.3783   8.5266   3.1843   7.8747   14.356   9.8351   15.924   10.408 0.000000 0.000000 
1 1 1    0   26    0 o  101.533   3.2180  103.747   6.4859  103.665   9.5555  103.817   8.8322  101.470   4.7305  101.596   4.3641 0.000000 0.000000 
1 1 1    0   26    1 o  249.870   2.6515  614.722   12.357  597.224   14.887  653.482   22.156  244.290   3.0480  255.450   4.3395 0.000000 0.000000 
1 1 1    0   26    2 o   96.289   3.3218   93.078   6.3805   93.078   6.3805   93.078   6.3805   96.289   3.3218   96.289   3.3218 0.000000 0.000000 
1 1 1    0   26    3 o  252.154   2.1711  635.831   10.941  653.646   15.735  619.154   15.224  255.572   3.0794  248.736   3.0613 0.000000 0.000000 
1 1 1    0   26    4 o   51.422   3.5109   27.341   3.5202   23.912   5.0010   30.708   4.9560   48.013   5.3216   54.830   4.5812 0.000000 0.000000 
1 1 1    0   26    5 o  342.021   2.6318  1170.32   17.994  1152.22   25.133  1189.35   25.773  339.309   3.7046  344.732   3.7392 0.000000 0.000000 
1 1 1    0   26    6 o  275.466   2.7592  756.642   14.298  768.495   24.951  750.847   17.446  277.017   4.5062  273.915   3.1856 0.000000 0.000000 
1 1 1    0   26    7 o  323.918   2.5209  1049.97   16.324  1054.51   23.324  1045.60   22.854  324.603   3.5937  323.233   3.5361 0.000000 0.000000 
1 1 1    0   26    8 o  453.728   4.6905  2060.89   42.554  2060.89   42.554  2060.89   42.554  453.728   4.6905  453.728   4.6905 0.000000 0.000000 
1 1 1    0   26    9 o   65.829   2.7005   43.672   3.5246   47.120   5.1294   40.587   4.8514   68.316   3.7785   63.341   3.8592 0.000000 0.000000 
1 1 1    0   26   10 o   92.483   2.6550   85.540   4.2291   85.089   4.8755   86.909   8.4989   92.118   2.6512   92.849   4.6008 0.000000 0.000000 
1 1 1    0   26   11 o   74.623   2.9514   51.489   3.7870   47.310   4.3004   65.924   7.9922   68.552   3.1508   80.694   4.9916 0.000000 0.000000 
1 1 1    0   26   12 o   74.802   3.2484   58.562   4.3803   61.631   5.2906   51.874   7.8103   78.266   3.3937   71.339   5.5399 0.000000 0.000000 
1 1 1    0   26   13 o   32.494   6.6815   12.842   3.3736   12.831   3.8772   12.875   6.8449   34.347   6.2180   30.641   11.828 0.000000 0.000000 
1 1 1    0   26   14 o  191.573   2.3166  363.926   7.4639  360.903   8.4891  374.222   15.668  189.910   2.2357  193.237   4.0581 0.000000 0.000000 
1 1 1    0   26   15 o  130.822   2.2438  171.342   5.8669  171.342   5.8669  171.342   5.8669  130.822   2.2438  130.822   2.2438 0.000000 0.000000 
1 1 1    0   26   16 o   12.677   5.3411   0.0923   3.0721   3.9741   3.4724 -13.8910   6.5905   16.395   8.4150   8.9589   6.5801 0.000000 0.000000 
1 1 1    0   26   17 o   94.557   2.5791   89.009   4.0536   88.308   4.5956   91.466   8.6037   93.859   2.4519   95.255   4.5382 0.000000 0.000000 
1 1 1    0   26   18 o   38.968   5.9579   17.727   3.4008   18.219   3.9164   16.217   6.8568   41.848   4.7865   36.088   10.912 0.000000 0.000000 
1 1 1    0   26   19 o   12.339   5.9140  -2.5005   3.1925  -3.7260   3.6155   1.8369   6.8017   8.2497   5.8326   16.429   10.290 0.000000 0.000000 
1 1 1    0   26   20 o   35.434   8.1599   15.579   5.2571   21.997   8.2052   11.109   6.8471   43.115   11.025   27.754   12.032 0.000000 0.000000 
1 1 1    0   26   21 o  113.874   2.7669  130.742   5.8462  131.512   7.0857  129.099   10.346  114.506   3.0991  113.243   4.5845 0.000000 0.000000 
1 1 1    0   26   22 o  263.780   2.6963  687.400   11.944  679.299   13.563  715.377   25.205  260.509   2.6038  267.051   4.7224 0.000000 0.000000 
1 1 1    0   26   23 o  146.359   2.7978  216.120   8.0489  221.702   10.574  208.430   12.411  148.674   3.5607  144.043   4.3166 0.000000 0.000000 
1 1 1    0   26   24 o  230.382   2.2249  532.009   10.239  547.521   14.344  515.891   14.621  233.820   3.0684  226.944   3.2227 0.000000 0.000000 
1 1 1    0   26   25 o   78.569   3.7271   62.243   5.8285   62.243   5.8285   62.243   5.8285   78.569   3.7271   78.569   3.7271 0.000000 0.000000 
1 1 1    0   26   26 o  107.552   2.8924  115.641   5.6114  114.606   6.6357  118.240   10.513  106.854   3.1109  108.250   4.8771 0.000000 0.000000 
1 1 1    0   26   27 o   10.230   5.1324  -6.8046   3.7567 -10.0871   4.8412  -1.8369   5.9557   7.7015   5.6551   12.758   8.5666 0.000000 0.000000 
1 1 1    0   26   28 o  158.927   2.1323  253.681   6.7534  260.978   9.2952  245.523   9.8285  161.371   2.8821  156.482   3.1433 0.000000 0.000000 
1 1 1    0   26   29 o   44.141   4.9543   20.500   4.0790   18.023   5.4920   23.548   6.0918   40.482   7.5166   47.801   6.4561 0.000000 0.000000 
1 1 1    0   26   30 o  248.326   2.3375  618.528   11.595  631.052   16.183  605.315   16.622  250.926   3.2258  245.726   3.3837 0.000000 0.000000 
1 1 1    0   26   31 o   40.726   6.4427   20.225   4.4165   25.318   5.9435   13.945   6.5995   49.006   6.2266   32.447   11.281 0.000000 0.000000 
1 1 1    0   26   32 o   64.992   4.0333   42.514   5.1039   51.549   7.9389   36.148   6.6636   70.885   5.6708   59.099   5.7370 0.000000 0.000000 
1 1 1    0   26   33 o  144.341   2.3395  209.454   6.7127  211.828   9.0848  206.599   9.9621  145.276   3.1300  143.406   3.4779 0.000000 0.000000 
1 1 1    0   26   34 o   50.461   7.8795   29.844   6.8695   33.894   9.3537   25.101   10.121   56.238   8.8241   44.684   13.057 0.000000 0.000000 
1 1 1    0   26   35 o  104.618   2.7368  110.676   5.6666  113.152   7.6163  107.605   8.4808  105.996   3.6018  103.241   4.1215 0.000000 0.000000 
1 1 1    0   26   36 o   18.976   7.4718   4.3795   4.3811   1.1718   5.8871   8.3610   6.5588   14.722   9.3720   23.230   11.640 0.000000 0.000000 
1 1 1    0   26   37 o  102.615   3.3109  107.828   6.2231  109.231   7.4964  104.717   11.162  104.028   3.6126  101.201   5.5496 0.000000 0.000000 
1 1 1    0   26   38 o   60.082   4.0430   37.600   4.7648   36.954   6.4909   38.354   7.0166   59.587   5.5358   60.576   5.8940 0.000000 0.000000 
1 1 1    0   26   39 o  145.751   2.4103  213.161   6.9782  204.524   9.3123  224.221   10.538  142.444   3.2726  149.058   3.5394 0.000000 0.000000 
1 1 1    0   26   40 o   15.640   7.1459   0.3493   5.0188   3.9774   7.8258  -2.1853   6.5410   18.351   11.278   12.928   8.7778 0.000000 0.000000 
1 1 1    0   26   41 o   21.199   8.1192   7.2678   4.9321   4.8493   7.4790   9.1290   6.5608   18.766   11.288   23.632   11.674 0.000000 0.000000 
1 1 1    0   26   42 o   47.220   7.3788   26.965   6.0881   27.792   8.5711   26.122   8.6493   48.329   10.054   46.111   10.803 0.000000 0.000000 
1 1 1    0   26   43 o   21.243   8.4991   6.7542   5.8645   2.0238   8.1299   11.886   8.4679   16.600   10.743   25.886   13.173 0.000000 0.000000 
1 1 1    0   26   44 o   43.051   12.182   24.954   9.0743   24.954   9.0743   24.954   9.0743   43.051   12.182   43.051   12.182 0.000000 0.000000 
1 1 1    0   26   45 o   18.125   7.9818   4.4226   5.8678   7.0753   7.9770   1.2948   8.6620   20.104   11.853   16.146   10.693 0.000000 0.000000 
1 1 1    0   26   46 o   18.878   8.0630   3.8021   6.1189   11.554   8.7389  -3.6540   8.5703   24.226   13.097   13.529   9.4078 0.000000 0.000000 
1 1 1    0   26   47 o   20.755   8.6981   8.0589   6.1707   6.1293   8.4972   10.212   8.9758   18.955   11.702   22.556   12.873 0.000000 0.000000 
1 1 1    0   26   48 o   17.801   7.7199   4.3583   5.6690  -1.6238   8.4812   9.1895   7.6218   14.078   9.6897   21.525   12.021 0.000000 0.000000 
1 1 1    0   27    1 o  110.297   2.5962  122.970   5.2418  124.303   6.2913  119.945   9.4791  111.369   2.8286  109.225   4.3542 0.000000 0.000000 
1 1 1    0   27    2 o  122.679   2.0234  150.756   4.9579  154.311   7.0641  147.305   6.9602  124.107   2.8493  121.250   2.8737 0.000000 0.000000 
1 1 1    0   27    3 o  122.350   2.4550  149.176   5.6043  147.501   6.7901  152.757   9.9260  121.337   2.8014  123.364   4.0325 0.000000 0.000000 
1 1 1    0   27    4 o  129.679   2.3952  167.033   5.8826  163.814   7.2172  173.404   10.154  127.879   2.8250  131.479   3.8688 0.000000 0.000000 
1 1 1    0   27    5 o   49.627   3.5968   25.426   3.5009   25.698   4.8985   25.142   5.0054   49.935   4.9957   49.320   5.1759 0.000000 0.000000 
1 1 1    0   27    6 o   16.515   6.6139   3.4576   3.4204   1.7740   4.8966   5.0618   4.7800   14.435   8.8967   18.596   9.7888 0.000000 0.000000 
1 1 1    0   27    7 o   14.401   6.1680   1.9528   3.2797   0.3946   4.9179   3.2008   4.4012   13.137   8.4503   15.665   8.9872 0.000000 0.000000 
1 1 1    0   27    8 o   62.462   2.8977   39.512   3.5858   41.468   5.1437   37.663   5.0015   63.993   4.0524   60.931   4.1431 0.000000 0.000000 
1 1 1    0   27    9 o  235.938   2.0986  556.942   9.8915  561.994   14.305  552.314   13.693  236.960   3.0195  234.917   2.9154 0.000000 0.000000 
1 1 1    0   27   10 o   43.949   5.2688   20.086   4.0301   19.060   4.9152   22.192   7.0401   43.185   5.7335   44.713   8.8412 0.000000 0.000000 
1 1 1    0   27   11 o  356.146   3.3352  1271.23   22.355  1272.68   27.350  1268.32   38.805  356.551   3.8363  355.741   5.4569 0.000000 0.000000 
1 1 1    0   27   12 o  270.598   2.6463  727.698   12.278  722.564   14.088  743.916   25.039  268.718   2.6219  272.478   4.5976 0.000000 0.000000 
1 1 1    0   27   13 o  171.862   2.2590  293.136   6.6286  290.677   7.5898  301.043   13.608  170.426   2.2276  173.299   3.9307 0.000000 0.000000 
1 1 1    0   27   14 o   34.756   5.8522   12.940   3.7600   12.940   3.7600   12.940   3.7600   34.756   5.8522   34.756   5.8522 0.000000 0.000000 
1 1 1    0   27   15 o  121.616   2.3400  148.550   4.8465  148.751   5.5595  147.913   9.8916  121.880   2.2825  121.353   4.0857 0.000000 0.000000 
1 1 1    0   27   16 o  188.804   2.2920  356.729   7.3760  356.442   8.4545  357.644   15.092  188.724   2.2406  188.884   3.9991 0.000000 0.000000 
1 1 1    0   27   17 o  267.353   2.6385  716.867   12.151  717.763   14.002  714.135   24.451  267.803   2.6147  266.903   4.5836 0.000000 0.000000 
1 1 1    0   27   18 o  183.691   2.5228  336.579   8.5787  334.022   10.323  342.285   15.423  182.640   2.8276  184.742   4.1789 0.000000 0.000000 
1 1 1    0   27   19 o  185.882   2.4868  345.415   8.7721  343.625   10.813  348.861   15.003  185.238   2.9202  186.525   4.0260 0.000000 0.000000 
1 1 1    0   27   20 o   14.845   6.3231   1.0665   3.9093   4.8663   4.7806  -6.6041   6.7923   18.244   9.7374   11.447   8.0692 0.000000 0.000000 
1 1 1    0   27   21 o   20.587   7.4052   5.7231   3.3196   5.2429   3.7677   7.3895   7.0186   18.813   8.9025   22.360   11.836 0.000000 0.000000 
1 1 1    0   27   22 o   74.528   3.4624   56.214   4.3685   56.048   5.0164   56.733   8.8873   74.595   3.3773   74.461   6.0453 0.000000 0.000000 
1 1 1    0   27   23 o   45.453   5.7780   22.774   3.6778   22.873   4.1311   22.396   8.0756   47.158   4.4538   43.748   10.663 0.000000 0.000000 
1 1 1    0   27   24 o  131.311   2.3170  172.694   6.0806  172.694   6.0806  172.694   6.0806  131.311   2.3170  131.311   2.3170 0.000000 0.000000 
1 1 1    0   27   25 o   52.302   5.8503   30.347   4.6877   31.233   5.4517   27.834   9.1819   55.126   5.0232   49.479   10.568 0.000000 0.000000 
1 1 1    0   27   26 o   23.803   7.4384   8.3332   3.8211   9.7541   5.1449   6.5854   5.7063   26.626   10.249   20.980   10.783 0.000000 0.000000 
1 1 1    0   27   27 o   87.141   2.7029   76.028   4.6610   72.347   6.1909   80.845   7.0819   84.735   3.6679   89.546   3.9711 0.000000 0.000000 
1 1 1    0   27   28 o  161.415   2.7376  262.910   8.0884  264.837   9.6885  258.481   14.693  162.535   2.9827  160.294   4.5915 0.000000 0.000000 
1 1 1    0   27   29 o   73.353   3.2725   55.430   4.6451   58.873   6.0717   50.570   7.2130   76.315   4.0013   70.392   5.1794 0.000000 0.000000 
1 1 1    0   27   30 o   66.661   3.5560   45.766   4.5974   47.600   6.0309   43.223   7.1034   68.448   4.4438   64.873   5.5528 0.000000 0.000000 
1 1 1    0   27   31 o   28.233   8.2097   11.507   4.7299   9.0655   6.8754   13.701   6.5171   24.410   11.968   32.055   11.241 0.000000 0.000000 
1 1 1    0   27   32 o   13.082   6.1869  -1.4326   4.2110  -1.9015   5.5110  -0.7749   6.5278   12.101   8.1606   14.063   9.3014 0.000000 0.000000 
1 1 1    0   27   33 o   18.080   7.6116   3.7022   4.9404   6.0020   5.8437  -2.0603   9.2501   20.039   10.746   16.122   10.783 0.000000 0.000000 
1 1 1    0   27   34 o   28.923   9.2064   11.819   5.4334   15.398   9.3647   10.003   6.6711   32.087   14.077   25.759   11.869 0.000000 0.000000 
1 1 1    0   27   35 o   13.916   6.4473  -0.1498   4.3004   0.5955   5.7652  -1.0848   6.4569   14.127   9.1086   13.705   9.1270 0.000000 0.000000 
1 1 1    0   27   36 o  139.202   2.3946  195.214   6.6113  196.271   8.8572  193.883   9.9351  139.685   3.1741  138.719   3.5863 0.000000 0.000000 
1 1 1    0   27   37 o   21.266   8.4338   5.0741   4.9424   2.5499   5.8236   11.574   9.3450   15.793   9.7179   26.740   13.787 0.000000 0.000000 
1 1 1    0   27   38 o  164.763   2.3190  273.740   7.6220  279.909   10.551  267.006   11.023  166.750   3.1662  162.777   3.3892 0.000000 0.000000 
1 1 1    0   27   39 o   21.238   8.1881   6.6295   4.8304   9.9564   7.7513   4.5173   6.1763   24.595   12.584   17.881   10.480 0.000000 0.000000 
1 1 1    0   27   40 o  155.164   2.7380  244.044   8.3600  244.575   12.981  243.667   10.928  155.125   4.1908  155.202   3.5246 0.000000 0.000000 
1 1 1    0   27   41 o   27.542   9.3584   12.307   5.9306   9.9727   7.8756   15.364   9.0131   24.345   12.633   30.739   13.810 0.000000 0.000000 
1 1 1    0   27   42 o   29.976   8.4143   14.053   5.5489   7.9735   7.9710   19.769   7.7293   21.628   12.208   38.325   11.583 0.000000 0.000000 
1 1 1    0   27   43 o   14.805   7.1340  -2.0038   6.1366  -2.5359   8.1384  -1.3027   9.3425   14.011   9.6017   15.599   10.554 0.000000 0.000000 
1 1 1    0   27   44 o   27.074   8.7196   9.9215   4.7112   6.6849   5.4480   19.520   9.3817   19.744   10.434   34.404   13.973 0.000000 0.000000 
1 1 1    0   27   45 o   12.502   6.1740  -3.9634   5.3135  -6.1382   7.9555  -2.2118   7.1394   12.066   8.5582   12.939   8.9010 0.000000 0.000000 
1 1 1    0   27   46 o   33.710   8.7184   18.845   6.2791   26.095   8.7217   11.045   9.0472   43.953   11.508   23.468   13.100 0.000000 0.000000 
1 1 1    0   27   47 o   13.088   9.2191  -5.1377   8.8338  -5.1377   8.8338  -5.1377   8.8338   13.088   9.2191   13.088   9.2191 0.000000 0.000000 
1 1 1    0   28    0 o   20.378   11.601   5.5108   7.2698   5.5108   7.2698   5.5108   7.2698   20.378   11.601   20.378   11.601 0.000000 0.000000 
1 1 1    0   28    1 o  236.310   2.6387  562.174   11.640  550.633   20.424  567.727   14.166  234.447   4.3591  238.173   2.9749 0.000000 0.000000 
1 1 1    0   28    2 o  261.555   2.2276  684.301   11.645  697.854   16.749  671.621   16.201  264.060   3.1725  259.050   3.1280 0.000000 0.000000 
1 1 1    0   28    3 o  369.015   2.7970  1363.02   20.637  1367.61   29.298  1358.50   29.073  369.630   3.9642  368.399   3.9469 0.000000 0.000000 
1 1 1    0   28    4 o  302.307   2.4297  911.702   14.652  956.986   21.640  873.369   19.910  309.213   3.5002  295.400   3.3710 0.000000 0.000000 
1 1 1    0   28    5 o   81.802   2.9514   67.196   4.5953   66.492   5.7117   68.489   7.7377   81.292   3.5274   82.313   4.7329 0.000000 0.000000 
1 1 1    0   28    6 o   94.670   2.6960   84.955   4.7706   76.366   5.7019  105.000   8.7104   87.182   3.2802  102.159   4.2794 0.000000 0.000000 
1 1 1    0   28    7 f   37.440   5.2219   15.610   3.4116   12.295   4.8843   18.767   4.7673   31.906   8.8592   42.975   5.5306 0.000000 0.000000 
1 1 1    0   28    8 o  258.421   2.2082  668.052   11.405  645.633   15.929  691.638   16.338  253.971   3.1370  262.870   3.1086 0.000000 0.000000 
1 1 1    0   28    9 o   49.928   3.6597   26.498   3.4461   19.432   5.1106   32.390   4.6668   43.429   6.0078   56.426   4.1810 0.000000 0.000000 
1 1 1    0   28   10 o  211.430   2.8379  446.909   11.977  475.224   17.396  421.392   16.514  217.792   3.9968  205.069   4.0299 0.000000 0.000000 
1 1 1    0   28   11 o   17.257   6.8354   3.9467   3.1829   3.8909   3.6832   4.1114   6.3251   16.302   8.5895   18.212   10.635 0.000000 0.000000 
1 1 1    0   28   12 o   69.128   3.0701   44.817   3.6180   41.746   4.1043   55.518   7.6622   64.354   3.2058   73.902   5.2369 0.000000 0.000000 
1 1 1    0   28   13 f   15.549   8.5943   3.3978   3.8413   3.3978   3.8413   3.3978   3.8413   15.549   8.5943   15.549   8.5943 0.000000 0.000000 
1 1 1    0   28   14 o  103.963   2.5189  107.810   4.4051  107.170   5.0195  109.954   9.1887  103.416   2.4298  104.510   4.4131 0.000000 0.000000 
1 1 1    0   28   15 o  104.860   2.4766  112.949   4.4122  115.366   5.0859  105.597   8.8711  107.307   2.3724  102.412   4.3480 0.000000 0.000000 
1 1 1    0   28   16 o   44.192   5.2053   22.348   3.3534   23.460   3.8685   18.986   6.7259   47.886   4.0968   40.498   9.5707 0.000000 0.000000 
1 1 1    0   28   17 o   15.966   6.8130   2.7248   3.7839   3.2911   4.6189   1.5691   6.5983   15.924   9.1812   16.007   10.069 0.000000 0.000000 
1 1 1    0   28   18 o  215.949   2.5551  472.410   10.562  486.008   13.266  448.869   17.455  220.308   3.0120  211.589   4.1282 0.000000 0.000000 
1 1 1    0   28   19 o   25.842   7.6754   8.9954   3.7727   7.9547   4.5823   11.185   6.6470   23.728   9.7882   27.957   11.825 0.000000 0.000000 
1 1 1    0   28   20 o   45.534   4.4882   18.806   3.2803   16.773   3.6526   27.280   7.4573   40.121   4.6587   50.948   7.6727 0.000000 0.000000 
1 1 1    0   28   21 o   61.942   3.6768   37.573   3.9672   35.778   4.5864   42.909   7.9064   59.390   3.8955   64.494   6.2369 0.000000 0.000000 
1 1 1    0   28   22 o   13.573   6.3199  -0.7741   3.3156  -1.6694   3.7319   2.5812   7.2242   9.7360   6.6177   17.410   10.769 0.000000 0.000000 
1 1 1    0   28   23 o  107.339   2.8842  120.332   4.8983  123.370   5.5036  108.754   10.744  110.948   2.4830  103.729   5.2067 0.000000 0.000000 
1 1 1    0   28   24 o   80.596   3.4926   63.930   4.9931   61.644   5.8259   70.255   9.6911   78.176   3.7445   83.016   5.8968 0.000000 0.000000 
1 1 1    0   28   25 o   91.211   3.2495   85.681   5.3878   88.237   6.4870   79.996   9.6738   93.666   3.4733   88.756   5.4931 0.000000 0.000000 
1 1 1    0   28   26 o   36.811   7.4043   19.477   4.5125   22.199   5.2389   11.649   8.8825   45.913   5.8590   27.709   13.600 0.000000 0.000000 
1 1 1    0   28   27 o  143.371   2.2215  205.728   6.3179  202.431   8.4153  209.987   9.5642  142.080   2.9643  144.662   3.3096 0.000000 0.000000 
1 1 1    0   28   28 o  137.272   2.2530  189.409   6.1578  193.912   8.4349  184.270   9.0105  139.046   3.0364  135.499   3.3294 0.000000 0.000000 
1 1 1    0   28   29 o   45.387   5.1134   21.715   4.2988   20.644   5.5982   23.255   6.7109   44.344   6.5917   46.430   7.8191 0.000000 0.000000 
1 1 1    0   28   30 o  144.623   2.8161  213.174   7.5215  218.023   9.1145  202.824   13.317  147.405   3.0947  141.841   4.7057 0.000000 0.000000 
1 1 1    0   28   31 o   79.689   3.1571   65.028   4.9294   69.204   6.5971   59.749   7.4174   82.749   4.0062   76.630   4.8804 0.000000 0.000000 
1 1 1    0   28   32 o   58.366   4.0768   36.017   4.5640   40.290   6.1341   30.718   6.8310   62.708   4.9515   54.023   6.4779 0.000000 0.000000 
1 1 1    0   28   33 o   26.584   8.0080   10.358   4.3281   10.905   5.7330   9.6339   6.5998   27.944   10.834   25.224   11.796 0.000000 0.000000 
1 1 1    0   28   34 o   28.539   8.8718   12.280   5.2692   10.976   9.0600   12.947   6.4774   26.458   13.590   30.619   11.409 0.000000 0.000000 
1 1 1    0   28   35 o   17.112   7.2006   3.2952   4.3104   1.3749   5.8914   5.5072   6.3231   14.853   9.4171   19.370   10.896 0.000000 0.000000 
1 1 1    0   28   36 o   12.366   5.8306  -2.8744   4.1329   2.1490   5.4264  -9.8135   6.3777   15.058   9.3239   9.6734   7.0034 0.000000 0.000000 
1 1 1    0   28   37 o   15.994   6.9570   1.9858   4.6342   5.1434   5.4256  -6.5308   8.9106   18.449   10.207   13.539   9.4558 0.000000 0.000000 
1 1 1    0   28   38 o   55.002   4.2795   31.018   4.5096   24.379   5.8336   40.878   7.1090   47.552   6.3087   62.452   5.7843 0.000000 0.000000 
1 1 1    0   28   39 f   19.681   7.9970   5.7897   4.9171   7.1042   7.4430   4.7717   6.5501   21.087   11.837   18.274   10.756 0.000000 0.000000 
1 1 1    0   28   40 o   41.373   8.4817   23.757   6.2837   28.565   8.2741   17.204   9.6589   50.013   9.1310   32.733   14.296 0.000000 0.000000 
1 1 1    0   28   41 o   35.504   8.0532   19.216   6.0485   27.066   8.0754   9.1838   9.1290   47.959   9.4480   23.049   13.044 0.000000 0.000000 
1 1 1    0   28   42 o   35.617   8.8402   19.187   6.1390   24.711   8.5904   13.422   8.7763   43.707   11.396   27.527   13.517 0.000000 0.000000 
1 1 1    0   28   43 o   19.381   8.2943   5.8881   5.8404   7.0207   7.9051   4.5267   8.6666   20.302   11.875   18.461   11.583 0.000000 0.000000 
1 1 1    0   28   44 o   16.426   7.4944   2.7570   5.5290   2.8943   7.6277   2.6050   8.0257   16.404   10.542   16.448   10.655 0.000000 0.000000 
1 1 1    0   28   45 o   18.984   8.1813   6.0464   5.7202   7.4069   8.2838   4.8064   7.9084   20.132   11.983   17.836   11.141 0.000000 0.000000 
1 1 1    0   28   46 f   17.290   7.7545   2.7159   5.9045   8.5763   8.6184  -2.4679   8.1056   21.036   12.357   13.544   9.3718 0.000000 0.000000 
1 1 1    0   28   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   29    1 o   47.305   3.8389   23.403   3.4888   18.966   5.0323   27.509   4.8409   42.834   6.0323   51.776   4.7498 0.000000 0.000000 
1 1 1    0   29    2 o   18.704   7.2608   3.2432   3.7817   8.8590   6.8475   0.7787   4.5362   24.399   11.947   13.009   8.2554 0.000000 0.000000 
1 1 1    0   29    3 o   36.569   5.2029   14.865   3.3721   15.355   4.9298   14.435   4.6228   37.124   7.4851   36.015   7.2287 0.000000 0.000000 
1 1 1    0   29    4 o  203.780   2.0028  415.620   8.1568  418.094   11.690  413.273   11.387  204.369   2.8612  203.191   2.8033 0.000000 0.000000 
1 1 1    0   29    5 o  200.563   1.9764  402.638   7.9234  394.412   11.164  410.987   11.247  198.496   2.8135  202.629   2.7764 0.000000 0.000000 
1 1 1    0   29    6 o   30.429   6.3500   11.418   3.3417   11.259   4.9847   11.548   4.5037   29.814   9.5184   31.044   8.4078 0.000000 0.000000 
1 1 1    0   29    7 o  136.262   2.3864  188.591   6.2903  196.863   8.0603  175.706   10.060  140.187   2.8775  132.337   3.8078 0.000000 0.000000 
1 1 1    0   29    8 o  109.689   2.5127  120.650   5.1800  120.393   6.3376  121.168   8.9909  109.584   2.8961  109.795   4.1069 0.000000 0.000000 
1 1 1    0   29    9 o  239.896   2.5604  572.126   11.460  587.987   20.373  564.785   13.860  242.253   4.2078  237.540   2.9184 0.000000 0.000000 
1 1 1    0   29   10 o  169.420   2.4023  289.748   7.7241  294.691   9.5779  280.552   13.063  171.557   2.7931  167.283   3.9092 0.000000 0.000000 
1 1 1    0   29   11 f  272.094   2.8314  740.516   14.538  738.309   17.816  744.914   25.148  271.563   3.2814  272.624   4.6151 0.000000 0.000000 
1 1 1    0   29   12 o   57.041   3.7026   32.978   4.1876   32.978   4.1876   32.978   4.1876   57.041   3.7026   57.041   3.7026 0.000000 0.000000 
1 1 1    0   29   13 o  369.992   3.2767  1370.00   20.964  1368.19   24.188  1375.46   42.028  369.697   3.2720  370.288   5.6781 0.000000 0.000000 
1 1 1    0   29   14 o  128.518   2.3036  166.254   5.1127  166.885   5.9069  164.369   10.208  129.097   2.2894  127.940   3.9981 0.000000 0.000000 
1 1 1    0   29   15 o   25.259   8.5126   9.3703   4.8428   10.531   7.3958   8.4990   6.4074   26.642   12.485   23.875   11.575 0.000000 0.000000 
1 1 1    0   29   16 o  267.660   2.8169  711.847   14.130  700.869   17.150  735.051   24.934  264.562   3.2422  270.758   4.6074 0.000000 0.000000 
1 1 1    0   29   17 o  232.643   2.6618  540.858   11.659  537.883   14.250  546.883   20.280  231.759   3.0755  233.527   4.3454 0.000000 0.000000 
1 1 1    0   29   18 o  174.956   2.4467  310.791   8.1935  321.434   10.311  292.551   13.497  179.142   2.8794  170.770   3.9566 0.000000 0.000000 
1 1 1    0   29   19 o   28.707   7.1858   9.0502   3.2888   7.3146   3.7286   15.132   6.9799   23.288   8.6480   34.126   11.478 0.000000 0.000000 
1 1 1    0   29   20 o  229.571   2.6247  528.693   11.131  529.527   13.399  526.835   19.997  229.960   2.9145  229.182   4.3661 0.000000 0.000000 
1 1 1    0   29   21 o  194.115   2.3977  381.882   8.0271  386.148   9.2811  369.215   15.991  196.402   2.3635  191.827   4.1725 0.000000 0.000000 
1 1 1    0   29   22 o   86.947   3.0160   80.480   4.3480   84.319   5.0078   68.725   8.7632   91.661   2.7371   82.234   5.3752 0.000000 0.000000 
1 1 1    0   29   23 o  165.244   2.3255  273.410   7.6821  273.410   7.6821  273.410   7.6821  165.244   2.3255  165.244   2.3255 0.000000 0.000000 
1 1 1    0   29   24 o  131.126   2.7358  171.904   6.4981  170.749   7.7022  174.756   12.103  130.492   2.9546  131.761   4.6053 0.000000 0.000000 
1 1 1    0   29   25 o   11.011   5.7157  -9.4033   3.8582 -11.0521   4.3087  -2.7314   8.6674   6.7234   4.9760   15.299   10.292 0.000000 0.000000 
1 1 1    0   29   26 o  268.803   2.8052  730.116   12.885  734.966   14.815  715.047   26.111  270.887   2.7351  266.720   4.8985 0.000000 0.000000 
1 1 1    0   29   27 o   83.360   3.4709   67.772   4.6952   65.867   5.2608   75.229   10.410   80.892   3.2632   85.828   6.1270 0.000000 0.000000 
1 1 1    0   29   28 o   13.646   6.3967  -1.0529   4.4512  -2.6576   6.8705   0.1079   5.8434   13.355   9.0412   13.938   9.0515 0.000000 0.000000 
1 1 1    0   29   29 o   79.331   3.0768   63.249   4.8281   58.648   6.4571   69.083   7.2712   76.075   4.2721   82.588   4.4290 0.000000 0.000000 
1 1 1    0   29   30 o   65.994   4.0761   44.564   5.2646   47.308   8.0197   42.486   6.9789   67.722   6.0109   64.267   5.5072 0.000000 0.000000 
1 1 1    0   29   31 o   44.029   5.5277   21.061   4.4187   19.745   5.9073   22.733   6.6576   42.404   7.6727   45.654   7.9593 0.000000 0.000000 
1 1 1    0   29   32 o   58.467   5.8898   41.062   5.2192   47.597   6.3479   27.427   9.1696   68.313   4.6910   48.621   10.805 0.000000 0.000000 
1 1 1    0   29   33 o   92.608   2.8592   86.980   5.2035   88.510   6.8618   84.910   7.9824   93.662   3.6754   91.554   4.3808 0.000000 0.000000 
1 1 1    0   29   34 o   14.884   7.0419  -1.1916   5.0568  -0.0834   9.1692  -1.6760   6.0621   16.937   11.135   12.831   8.6237 0.000000 0.000000 
1 1 1    0   29   35 o   24.116   7.5597   8.7014   4.2686   12.180   5.8482   4.7350   6.2446   29.832   10.736   18.399   10.646 0.000000 0.000000 
1 1 1    0   29   36 o   12.616   5.8850  -1.5622   3.9867   2.2275   5.1235  -7.3786   6.3473   14.808   9.1136   10.423   7.4480 0.000000 0.000000 
1 1 1    0   29   37 o   30.729   6.6916   15.431   4.7572   20.485   5.5985   2.3047   9.0233   43.506   6.8273   17.951   11.511 0.000000 0.000000 
1 1 1    0   29   38 o   22.473   7.5489   7.2912   4.7640   0.3921   7.1260   12.867   6.4060   15.078   9.8736   29.868   11.422 0.000000 0.000000 
1 1 1    0   29   39 o   33.692   7.9209   15.288   4.8726   20.059   7.3460   11.539   6.5111   39.954   10.663   27.429   11.715 0.000000 0.000000 
1 1 1    0   29   40 o   50.939   6.4327   29.465   5.9371   26.272   7.9763   33.431   8.8905   47.196   9.5284   54.681   8.6445 0.000000 0.000000 
1 1 1    0   29   41 o   15.732   7.2315   1.1177   5.3320   3.4176   7.7662  -0.9331   7.3336   17.337   10.912   14.128   9.4922 0.000000 0.000000 
1 1 1    0   29   42 o   27.263   9.5869   13.400   6.2736   13.223   8.8116   13.583   8.9341   27.080   13.504   27.445   13.612 0.000000 0.000000 
1 1 1    0   29   43 o   60.716   5.5047   41.378   6.4544   46.542   9.2362   36.449   9.0234   64.666   7.3018   56.766   8.2395 0.000000 0.000000 
1 1 1    0   29   44 o   21.725   8.5744   8.4383   5.9536   3.4698   8.6222   12.966   8.2309   17.229   11.120   26.222   13.055 0.000000 0.000000 
1 1 1    0   29   45 o   16.252   10.562   2.6707   7.9719   2.6707   7.9719   2.6707   7.9719   16.252   10.562   16.252   10.562 0.000000 0.000000 
1 1 1    0   29   46 o   33.220   13.590   19.158   8.8556   19.158   8.8556   19.158   8.8556   33.220   13.590   33.220   13.590 0.000000 0.000000 
1 1 1    0   30    0 o   89.606   3.2214   80.067   5.6793   86.807   8.8302   75.312   7.4169   92.772   4.7861   86.439   4.3131 0.000000 0.000000 
1 1 1    0   30    1 o  156.717   1.9183  245.941   6.0073  246.790   8.4167  245.059   8.5766  156.995   2.6823  156.439   2.7431 0.000000 0.000000 
1 1 1    0   30    2 o   18.350   6.1388   4.2479   3.1484   8.2154   4.3079  -0.3011   4.6128   24.563   9.3594   12.137   7.9462 0.000000 0.000000 
1 1 1    0   30    3 o  362.545   3.4514  1311.76   23.324  1330.99   41.415  1302.83   28.225  364.363   5.6863  360.728   3.9133 0.000000 0.000000 
1 1 1    0   30    4 o  121.737   2.6619  152.583   5.8192  139.817   10.694  157.952   6.9360  117.913   4.5495  125.561   2.7650 0.000000 0.000000 
1 1 1    0   30    5 o  195.267   1.9690  381.440   7.6813  388.565   11.099  374.891   10.641  197.015   2.8181  193.520   2.7506 0.000000 0.000000 
1 1 1    0   30    6 o   42.039   4.5555   19.432   3.3745   15.066   4.9310   23.278   4.6278   36.633   7.6331   47.446   4.9744 0.000000 0.000000 
1 1 1    0   30    7 f  150.714   1.9496  227.482   5.8722  227.830   8.3352  227.140   8.2741  150.828   2.7652  150.600   2.7491 0.000000 0.000000 
1 1 1    0   30    8 o  229.128   2.5220  527.211   11.019  521.190   18.565  530.486   13.691  228.059   4.0732  230.196   2.9749 0.000000 0.000000 
1 1 1    0   30    9 o   16.692   7.1106   2.6954   3.7642   2.1078   4.3892   4.3293   7.3191   14.248   8.6061   19.137   11.322 0.000000 0.000000 
1 1 1    0   30   10 o   74.265   3.1828   54.008   4.4426   50.475   5.3930   61.467   7.8365   70.696   3.8380   77.834   5.0784 0.000000 0.000000 
1 1 1    0   30   11 o   13.951   8.6034   1.6666   4.5842   1.6666   4.5842   1.6666   4.5842   13.951   8.6034   13.951   8.6034 0.000000 0.000000 
1 1 1    0   30   12 f  233.759   2.6221  546.270   11.556  543.936   14.146  550.952   20.035  233.081   3.0358  234.438   4.2762 0.000000 0.000000 
1 1 1    0   30   13 o   34.010   6.8145   14.452   5.2777   2.9797   7.3310   26.795   7.6039   17.872   10.950   50.148   8.1146 0.000000 0.000000 
1 1 1    0   30   14 o  204.796   2.5316  421.242   9.7628  423.214   11.965  417.314   16.886  205.585   2.9114  204.007   4.1424 0.000000 0.000000 
1 1 1    0   30   15 o   46.189   5.1595   21.459   4.2024   19.612   5.0488   25.623   7.5823   43.773   5.8097   48.604   8.5281 0.000000 0.000000 
1 1 1    0   30   16 o   23.843   7.2657   6.5407   3.8870   2.6933   4.8072   13.807   6.6063   15.338   9.1293   32.349   11.306 0.000000 0.000000 
1 1 1    0   30   17 o  152.871   2.2647  234.740   5.9181  235.205   6.7988  233.285   12.023  153.278   2.2189  152.464   3.9487 0.000000 0.000000 
1 1 1    0   30   18 o   15.940   6.5520   3.2224   3.3135   4.2220   3.8039   0.0783   6.7464   16.892   8.7769   14.988   9.7303 0.000000 0.000000 
1 1 1    0   30   19 o   50.835   4.0705   25.270   3.5428   24.202   4.0413   28.816   7.3629   48.609   4.2176   53.061   6.9633 0.000000 0.000000 
1 1 1    0   30   20 o  117.894   2.5798  139.342   5.1227  139.111   5.8452  140.106   10.637  117.824   2.4830  117.965   4.5229 0.000000 0.000000 
1 1 1    0   30   21 o   48.659   5.2737   26.087   3.7480   26.640   4.2605   24.193   7.8825   51.039   4.2300   46.279   9.6620 0.000000 0.000000 
1 1 1    0   30   22 o   59.375   3.8272   35.759   4.5061   35.759   4.5061   35.759   4.5061   59.375   3.8272   59.375   3.8272 0.000000 0.000000 
1 1 1    0   30   23 o  133.100   2.6955  179.377   6.7037  182.071   8.1892  173.904   11.672  134.741   3.0423  131.459   4.4504 0.000000 0.000000 
1 1 1    0   30   24 o   81.976   3.6419   68.428   5.3471   68.639   6.3409   67.911   9.9481   82.481   3.8620   81.471   6.1756 0.000000 0.000000 
1 1 1    0   30   25 o   42.303   6.2918   17.914   4.0219   16.116   4.5409   24.460   8.6628   38.913   6.2252   45.693   10.936 0.000000 0.000000 
1 1 1    0   30   26 o   97.038   3.0930   90.766   4.9371   87.660   5.5440  102.670   10.853   93.419   2.9739  100.657   5.4242 0.000000 0.000000 
1 1 1    0   30   27 o  122.686   2.9034  162.305   5.7837  171.349   6.6133  132.888   11.927  130.747   2.5312  114.624   5.2261 0.000000 0.000000 
1 1 1    0   30   28 o  107.914   3.0713  119.903   5.3593  121.702   6.0509  113.354   11.544  110.126   2.7511  105.702   5.4921 0.000000 0.000000 
1 1 1    0   30   29 o   40.791   7.7608   22.380   5.7713   29.086   7.4810   12.523   9.0703   53.013   7.1433   28.568   13.780 0.000000 0.000000 
1 1 1    0   30   30 o  115.722   2.7135  135.133   6.2323  131.857   9.2333  137.874   8.4468  114.382   4.0472  117.062   3.6154 0.000000 0.000000 
1 1 1    0   30   31 o   17.194   7.4441   3.0231   4.7087   4.2606   5.6589   0.2376   8.4899   17.703   10.178   16.685   10.866 0.000000 0.000000 
1 1 1    0   30   32 o   26.603   6.8660   10.210   4.4120   16.039   5.7815   2.0818   6.8269   36.784   9.0878   16.422   10.295 0.000000 0.000000 
1 1 1    0   30   33 o   43.808   5.5350   21.151   4.3442   21.433   5.7295   20.770   6.6628   45.023   6.6238   42.593   8.8697 0.000000 0.000000 
1 1 1    0   30   34 o   33.828   10.069   17.255   6.8141   17.348   9.2336   17.143   10.097   34.299   13.850   33.356   14.617 0.000000 0.000000 
1 1 1    0   30   35 o   56.714   4.1356   33.064   4.5512   29.059   5.9334   38.788   7.0936   52.540   5.7679   60.889   5.9282 0.000000 0.000000 
1 1 1    0   30   36 o   13.724   6.2000  -0.6064   4.1410   3.9670   5.3955  -7.1620   6.4598   16.856   9.8322   10.591   7.5557 0.000000 0.000000 
1 1 1    0   30   37 o   68.189   5.0187   49.742   6.4995   50.354   8.2923   48.766   10.466   69.323   6.0695   67.054   7.9945 0.000000 0.000000 
1 1 1    0   30   38 o   10.589   5.3737  -8.6774   4.5940  -3.3494   6.9485 -12.8148   6.1232   12.685   8.7440   8.4929   6.2488 0.000000 0.000000 
1 1 1    0   30   39 o   20.143   7.9437   5.8174   5.3587   10.158   6.9560  -0.5197   8.4047   24.779   12.055   15.507   10.348 0.000000 0.000000 
1 1 1    0   30   40 o   42.783   7.9391   23.404   5.8661   19.619   7.8957   28.066   8.7638   37.694   11.944   47.873   10.463 0.000000 0.000000 
1 1 1    0   30   41 o   13.977   6.7481  -2.1934   5.5894  -2.7956   7.6599  -1.5076   8.1742   13.425   9.2309   14.529   9.8457 0.000000 0.000000 
1 1 1    0   30   42 o   24.953   7.9114   7.7957   5.7919   19.949   8.4465  -2.9909   7.9573   36.460   12.803   13.446   9.2979 0.000000 0.000000 
1 1 1    0   30   43 o   16.999   7.6194   2.7392   5.6019   7.3356   8.2214  -1.2442   7.6536   20.123   11.956   13.875   9.4482 0.000000 0.000000 
1 1 1    0   30   44 o   23.728   8.8945   10.894   5.7728   8.5895   8.5219   12.849   7.8477   21.159   12.350   26.297   12.803 0.000000 0.000000 
1 1 1    0   30   45 o   21.704   11.906   9.0351   7.3067   9.0351   7.3067   9.0351   7.3067   21.704   11.906   21.704   11.906 0.000000 0.000000 
1 1 1    0   31    1 o  104.488   2.1600  109.396   4.4985  118.146   6.4752  101.234   6.2542  108.538   2.9879  100.437   3.1201 0.000000 0.000000 
1 1 1    0   31    2 o  251.335   2.6601  635.337   12.738  624.087   21.467  641.451   15.826  249.546   4.3042  253.125   3.1272 0.000000 0.000000 
1 1 1    0   31    3 o   45.792   3.8943   21.967   3.4671   20.167   4.9250   23.736   4.8817   43.743   5.7893   47.842   5.2102 0.000000 0.000000 
1 1 1    0   31    4 o  317.842   2.5360  1011.21   16.111  1025.26   23.121  997.959   22.463  319.984   3.6139  315.700   3.5586 0.000000 0.000000 
1 1 1    0   31    5 o  298.074   3.0257  898.421   16.925  866.213   29.277  914.587   20.742  293.918   4.9837  302.231   3.4325 0.000000 0.000000 
1 1 1    0   31    6 o  215.248   2.6048  463.652   10.319  465.604   18.696  462.797   12.374  215.494   4.3419  215.002   2.8789 0.000000 0.000000 
1 1 1    0   31    7 o  346.678   3.2853  1190.65   21.231  1242.69   37.949  1166.94   25.616  351.999   5.3933  341.357   3.7530 0.000000 0.000000 
1 1 1    0   31    8 o  143.811   1.9551  207.302   5.6147  202.415   8.0308  211.974   7.8529  142.144   2.8274  145.477   2.7011 0.000000 0.000000 
1 1 1    0   31    9 o  259.090   2.2442  671.721   11.617  682.034   16.798  662.266   16.083  260.992   3.2191  257.189   3.1276 0.000000 0.000000 
1 1 1    0   31   10 f   73.315   3.0104   53.737   4.2958   51.355   5.4985   57.467   6.8823   71.305   3.8798   75.325   4.6040 0.000000 0.000000 
1 1 1    0   31   11 o   49.136   4.5372   25.974   3.6473   26.763   4.2814   23.885   6.9643   51.175   4.2394   47.098   8.0232 0.000000 0.000000 
1 1 1    0   31   12 o   22.005   7.3869   6.0251   3.3482   4.5269   3.8953   10.263   6.5516   17.461   8.9236   26.549   11.774 0.000000 0.000000 
1 1 1    0   31   13 o  300.133   2.8412  907.427   14.846  912.399   17.218  893.017   29.310  301.900   2.8522  298.365   4.9148 0.000000 0.000000 
1 1 1    0   31   14 o   69.526   3.3044   50.767   3.8658   52.414   4.4725   45.903   7.6870   72.162   3.1114   66.890   5.8305 0.000000 0.000000 
1 1 1    0   31   15 o  115.010   2.4032  131.139   4.6908  129.695   5.3572  135.883   9.7115  113.779   2.3564  116.241   4.1892 0.000000 0.000000 
1 1 1    0   31   16 o  108.181   2.4981  122.969   4.6865  129.215   5.5018  106.454   8.9463  113.562   2.4249  102.801   4.3683 0.000000 0.000000 
1 1 1    0   31   17 o  192.029   2.3697  365.027   7.7900  360.892   8.9244  378.261   15.966  189.872   2.3509  194.185   4.1152 0.000000 0.000000 
1 1 1    0   31   18 o   49.693   4.1467   22.984   3.6326   20.796   4.1454   30.222   7.5398   44.816   4.7180   54.570   6.8205 0.000000 0.000000 
1 1 1    0   31   19 o   74.724   3.3280   53.425   4.4767   49.421   5.2329   64.352   8.6452   69.937   3.7641   79.510   5.4895 0.000000 0.000000 
1 1 1    0   31   20 o  169.417   2.4395  281.746   6.9006  276.916   7.8099  298.941   14.736  166.299   2.3492  172.536   4.2762 0.000000 0.000000 
1 1 1    0   31   21 o  164.186   2.3622  269.945   7.7533  269.945   7.7533  269.945   7.7533  164.186   2.3622  164.186   2.3622 0.000000 0.000000 
1 1 1    0   31   22 o  101.917   3.0213  102.938   5.6607  100.231   6.7633  109.271   10.344   99.855   3.3951  103.978   4.9987 0.000000 0.000000 
1 1 1    0   31   23 o   65.911   4.3005   47.820   4.9846   52.929   6.0879   37.431   8.6822   72.274   4.2421   59.549   7.4822 0.000000 0.000000 
1 1 1    0   31   24 o   45.468   5.2634   19.113   3.9092   16.409   4.4333   28.563   8.2886   39.605   5.8262   51.330   8.7675 0.000000 0.000000 
1 1 1    0   31   25 o   15.526   6.7133   2.2116   3.9377   4.1717   4.4330  -5.1187   8.5728   17.001   9.2886   14.052   9.6950 0.000000 0.000000 
1 1 1    0   31   26 o   19.481   7.4969   5.5611   4.0721   6.8620   4.5238   0.0057   9.3487   21.553   9.7824   17.408   11.363 0.000000 0.000000 
1 1 1    0   31   27 o   62.497   4.3810   39.236   4.3464   38.904   4.8222   40.673   10.034   61.901   3.9276   63.093   7.8325 0.000000 0.000000 
1 1 1    0   31   28 o  115.390   3.0144  129.921   6.0849  125.462   7.0219  143.363   12.192  111.746   3.1474  119.033   5.1419 0.000000 0.000000 
1 1 1    0   31   29 o   24.038   6.8132   9.4236   4.0661   12.064   4.5075  -2.1143   9.4221   31.820   8.2102   16.256   10.875 0.000000 0.000000 
1 1 1    0   31   30 o   14.880   6.7300   0.9615   3.8115   0.4303   4.4360   2.4597   7.4499   12.440   8.0102   17.320   10.817 0.000000 0.000000 
1 1 1    0   31   31 o   14.630   6.7529  -0.1345   4.7390   2.5121   5.5062  -7.6968   9.3074   15.601   9.5248   13.659   9.5753 0.000000 0.000000 
1 1 1    0   31   32 o   64.483   4.0240   42.911   5.0919   48.325   7.4456   38.153   6.9791   68.446   5.5087   60.521   5.8673 0.000000 0.000000 
1 1 1    0   31   33 o   70.819   3.3452   49.937   4.6276   42.943   5.9698   60.466   7.3251   64.721   4.6604   76.918   4.8002 0.000000 0.000000 
1 1 1    0   31   34 o   69.476   4.6624   50.661   5.9158   50.539   10.439   50.719   7.1800   68.782   7.7588   70.169   5.1722 0.000000 0.000000 
1 1 1    0   31   35 o   15.207   6.7339   1.6909   4.1202   0.0156   5.5127   3.8109   6.2015   13.209   8.6639   17.205   10.311 0.000000 0.000000 
1 1 1    0   31   36 o   18.122   7.8939   3.7644   5.4682   4.9810   7.1479   2.0478   8.4906   18.878   11.179   17.366   11.148 0.000000 0.000000 
1 1 1    0   31   37 f   11.104   5.6419  -8.7569   5.2515  -7.7180   6.7746 -10.3212   8.3129   10.700   7.6565   11.509   8.2888 0.000000 0.000000 
1 1 1    0   31   38 o   90.895   3.8907   86.525   6.8966   91.339   9.1341   80.140   10.518   94.244   4.8736   87.546   6.0661 0.000000 0.000000 
1 1 1    0   31   39 o   23.388   8.2600   7.7460   5.4920   1.1155   7.4737   15.529   8.0974   15.542   10.151   31.233   13.033 0.000000 0.000000 
1 1 1    0   31   40 o   66.321   4.8630   47.939   6.2661   49.689   8.4454   45.796   9.3462   68.134   6.2983   64.508   7.4112 0.000000 0.000000 
1 1 1    0   31   41 o   15.652   7.2672   0.4447   5.7023  -3.8854   8.2003   4.4990   7.9349   13.321   9.2580   17.982   11.204 0.000000 0.000000 
1 1 1    0   31   42 o   12.187   6.0963  -7.7274   5.4307   0.4506   8.1132 -14.3662   7.3099   15.151   10.125   9.2223   6.7933 0.000000 0.000000 
1 1 1    0   31   43 o   20.709   8.4257   7.9286   5.6359   5.5349   8.1843   10.087   7.7724   18.487   11.449   22.931   12.365 0.000000 0.000000 
1 1 1    0   31   44 o   18.420   11.239   5.7762   7.6556   5.7762   7.6556   5.7762   7.6556   18.420   11.239   18.420   11.239 0.000000 0.000000 
1 1 1    0   31   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   32    0 o  257.509   3.1828  664.371   16.377  657.318   23.348  671.201   22.977  256.156   4.5606  258.861   4.4410 0.000000 0.000000 
1 1 1    0   32    1 o   10.394   5.0548  -3.6932   3.2889  -0.1174   4.7762  -6.9177   4.5355   12.498   8.1435   8.2901   5.9906 0.000000 0.000000 
1 1 1    0   32    2 o  106.385   2.1015  113.496   4.4631  111.641   6.2600  115.415   6.3649  105.498   2.9721  107.271   2.9718 0.000000 0.000000 
1 1 1    0   32    3 o  213.702   2.0519  457.146   8.7653  447.448   12.303  467.142   12.491  211.399   2.9111  216.005   2.8926 0.000000 0.000000 
1 1 1    0   32    4 o   91.559   2.3238   84.458   4.2243   75.348   5.9687   93.602   5.9795   86.555   3.4599   96.562   3.1033 0.000000 0.000000 
1 1 1    0   32    5 o  325.598   2.5942  1059.24   16.858  1100.30   24.757  1023.76   23.018  331.459   3.7357  319.736   3.6006 0.000000 0.000000 
1 1 1    0   32    6 o  169.173   2.3202  284.378   7.4314  294.176   12.845  279.448   9.1109  171.295   3.7534  167.050   2.7286 0.000000 0.000000 
1 1 1    0   32    7 o  166.575   2.5710  274.663   7.6111  285.860   14.738  270.590   8.8880  168.771   4.3728  164.380   2.7051 0.000000 0.000000 
1 1 1    0   32    8 f  286.759   3.0066  817.915   15.834  839.883   28.964  808.552   18.910  289.363   5.0082  284.156   3.3283 0.000000 0.000000 
1 1 1    0   32    9 o   76.828   3.6582   61.054   5.4309   54.086   8.3461   66.172   7.1523   72.746   5.8089   80.909   4.4482 0.000000 0.000000 
1 1 1    0   32   10 o   74.809   2.5310   56.349   3.7648   57.911   5.4688   54.942   5.1906   75.793   3.6254   73.826   3.5327 0.000000 0.000000 
1 1 1    0   32   11 o  125.666   2.3680  156.632   5.2072  154.734   6.0339  162.170   10.307  124.284   2.4295  127.047   4.0654 0.000000 0.000000 
1 1 1    0   32   12 o   12.255   5.7170  -0.3496   3.3191   1.2594   3.7495  -6.1761   7.1351   12.491   7.7426   12.019   8.4137 0.000000 0.000000 
1 1 1    0   32   13 o   57.097   3.9844   33.161   3.7153   32.775   4.2144   34.510   7.8704   56.844   3.7400   57.349   7.0365 0.000000 0.000000 
1 1 1    0   32   14 o   99.140   2.5971   98.193   4.4154   97.591   5.0767  100.064   8.9467   98.654   2.5769   99.625   4.5100 0.000000 0.000000 
1 1 1    0   32   15 o  178.616   2.3271  321.278   7.2436  322.912   8.4064  316.567   14.274  179.599   2.3412  177.633   4.0225 0.000000 0.000000 
1 1 1    0   32   16 o  158.556   2.3193  254.105   6.4120  256.317   7.4515  247.793   12.586  159.998   2.3297  157.114   4.0111 0.000000 0.000000 
1 1 1    0   32   17 o  332.733   3.0763  1116.49   17.886  1123.17   20.787  1097.46   35.101  334.893   3.1042  330.572   5.3122 0.000000 0.000000 
1 1 1    0   32   18 o   96.391   2.8524   93.530   5.0070   93.436   5.9760   93.750   9.1720   96.453   3.1050   96.329   4.7859 0.000000 0.000000 
1 1 1    0   32   19 o  158.484   2.4142  255.548   6.5981  259.233   7.6372  244.700   13.102  160.894   2.3745  156.074   4.2041 0.000000 0.000000 
1 1 1    0   32   20 o   8.8023   6.1876  -3.6675   3.9399  -3.6675   3.9399  -3.6675   3.9399   8.8023   6.1876   8.8023   6.1876 0.000000 0.000000 
1 1 1    0   32   21 o   17.085   7.3175   3.1428   4.3652   3.8022   5.2636   1.6903   7.8121   16.985   9.7980   17.185   10.871 0.000000 0.000000 
1 1 1    0   32   22 o   21.272   8.3187   5.9058   4.5971   4.9761   5.3686   8.4613   8.9005   18.563   10.199   23.981   13.145 0.000000 0.000000 
1 1 1    0   32   23 o  180.227   2.5022  329.130   7.7014  332.231   8.8603  319.548   15.575  182.135   2.4333  178.320   4.3730 0.000000 0.000000 
1 1 1    0   32   24 o   89.960   3.0935   83.883   4.7974   86.170   5.5891   77.479   9.3503   92.608   3.0247   87.312   5.3972 0.000000 0.000000 
1 1 1    0   32   25 o   62.767   4.0432   41.647   4.1922   42.573   4.8193   38.769   8.4986   64.828   3.7430   60.706   7.1680 0.000000 0.000000 
1 1 1    0   32   26 o   20.143   7.6226   5.9983   3.9792   6.8355   4.4436   2.6098   8.9399   21.538   9.6968   18.748   11.764 0.000000 0.000000 
1 1 1    0   32   27 o   72.133   4.0603   54.116   4.5960   54.596   5.1543   52.255   10.153   73.528   3.5223   70.739   7.3169 0.000000 0.000000 
1 1 1    0   32   28 o   20.009   7.7329   5.8158   4.0661   6.3895   4.5789   3.6763   8.8427   20.610   9.8074   19.407   11.959 0.000000 0.000000 
1 1 1    0   32   29 o   11.851   5.9126  -3.6788   3.9704  -2.8692   4.4016  -7.2141   9.1984   9.9285   6.8821   13.773   9.6161 0.000000 0.000000 
1 1 1    0   32   30 o   15.349   6.6045   2.2192   3.9066   4.4112   4.4430  -5.2511   8.2021   17.238   9.3331   13.461   9.3471 0.000000 0.000000 
1 1 1    0   32   31 o   12.514   6.1469  -2.4948   4.0121  -1.9152   4.4795  -4.8451   9.0209   10.615   7.2283   14.413   9.9443 0.000000 0.000000 
1 1 1    0   32   32 o   28.488   8.1545   8.3574   4.7029   3.7187   5.4717   21.474   9.2010   16.784   9.8518   40.193   12.997 0.000000 0.000000 
1 1 1    0   32   33 o   14.557   6.5194   1.4484   3.9406   1.4988   5.1824   1.3794   6.0672   14.166   8.9154   14.947   9.5146 0.000000 0.000000 
1 1 1    0   32   34 o   73.079   4.7707   54.852   6.9121   54.852   6.9121   54.852   6.9121   73.079   4.7707   73.079   4.7707 0.000000 0.000000 
1 1 1    0   32   35 f   49.461   4.7356   25.480   4.4625   21.685   5.7448   31.256   7.0859   45.029   6.6475   53.894   6.7463 0.000000 0.000000 
1 1 1    0   32   36 o   14.925   6.6298  -0.0076   4.5925  -7.1662   6.9994   5.4038   6.0855   11.138   7.9283   18.712   10.628 0.000000 0.000000 
1 1 1    0   32   37 o   28.130   9.2263   13.101   5.8280   14.520   7.7193   11.222   8.8876   30.706   12.711   25.554   13.377 0.000000 0.000000 
1 1 1    0   32   38 o   21.237   8.1463   7.3883   5.4024   10.853   6.8184   1.5447   8.8550   25.599   11.988   16.876   11.033 0.000000 0.000000 
1 1 1    0   32   39 o   61.141   5.0522   39.550   6.0247   32.439   7.8852   49.525   9.3383   54.821   7.2295   67.461   7.0592 0.000000 0.000000 
1 1 1    0   32   40 o   26.449   8.3732   11.586   5.4724   17.287   7.6033   5.4592   7.8826   34.091   12.229   18.807   11.441 0.000000 0.000000 
1 1 1    0   32   41 o   14.351   6.8169  -1.0120   5.2884   3.1419   7.9327  -4.3349   7.0950   16.734   10.754   11.968   8.3812 0.000000 0.000000 
1 1 1    0   32   42 o   23.390   12.447   10.467   7.7939   10.467   7.7939   10.467   7.7939   23.390   12.447   23.390   12.447 0.000000 0.000000 
1 1 1    0   32   43 o   17.153   10.757   4.3112   7.4616   4.3112   7.4616   4.3112   7.4616   17.153   10.757   17.153   10.757 0.000000 0.000000 
1 1 1    0   32   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   33    1 o   49.222   3.7151   25.117   3.5790   25.388   4.9596   24.822   5.1699   49.559   5.1007   48.884   5.4027 0.000000 0.000000 
1 1 1    0   33    2 o   52.587   3.4624   28.716   3.5395   25.696   5.2080   31.307   4.8251   49.789   5.3384   55.385   4.4107 0.000000 0.000000 
1 1 1    0   33    3 o   58.801   3.0701   35.284   3.5555   34.121   5.2213   36.289   4.8550   57.824   4.5709   59.778   4.1000 0.000000 0.000000 
1 1 1    0   33    4 o  196.132   2.0224  384.610   7.9182  396.158   11.568  374.431   10.861  198.895   2.9095  193.370   2.8098 0.000000 0.000000 
1 1 1    0   33    5 o  131.347   2.3763  172.204   5.9321  175.768   10.124  170.340   7.3204  132.319   3.8327  130.375   2.8104 0.000000 0.000000 
1 1 1    0   33    6 o   90.470   2.3165   82.183   4.1750   87.620   5.9946   77.062   5.8181   93.393   3.2177   87.548   3.3334 0.000000 0.000000 
1 1 1    0   33    7 o  102.469   2.7545  104.487   5.0779  108.220   9.5867  103.031   5.9867  103.607   4.6465  101.331   2.9596 0.000000 0.000000 
1 1 1    0   33    8 o  142.316   2.4091  198.151   6.5425  187.231   8.0333  219.661   11.275  136.678   2.9418  147.954   3.8159 0.000000 0.000000 
1 1 1    0   33    9 o   29.267   7.7118   10.784   3.8393   13.407   7.4264   9.8270   4.4853   30.913   12.410   27.622   9.1581 0.000000 0.000000 
1 1 1    0   33   10 o  108.923   2.8503  120.249   5.4978  117.294   10.489  121.368   6.4556  107.844   4.8847  110.002   2.9389 0.000000 0.000000 
1 1 1    0   33   11 o  111.274   2.7891  125.451   5.8994  127.793   7.3499  121.210   9.8908  112.844   3.2627  109.704   4.5246 0.000000 0.000000 
1 1 1    0   33   12 o   65.591   3.3162   41.840   3.7523   39.961   4.3084   47.741   7.6357   62.894   3.4469   68.287   5.6664 0.000000 0.000000 
1 1 1    0   33   13 o  179.890   2.3512  314.314   7.2379  305.404   8.2582  343.835   15.032  174.656   2.3651  185.124   4.0644 0.000000 0.000000 
1 1 1    0   33   14 o  174.326   2.3975  309.655   7.2149  314.773   8.3588  294.701   14.288  177.313   2.3580  171.338   4.1751 0.000000 0.000000 
1 1 1    0   33   15 o  171.324   2.3309  290.029   6.9228  285.874   7.9747  302.736   13.946  168.970   2.3608  173.678   4.0198 0.000000 0.000000 
1 1 1    0   33   16 o   33.820   6.8050   13.077   3.4523   12.401   3.9083   15.478   7.3651   33.434   6.5521   34.206   11.929 0.000000 0.000000 
1 1 1    0   33   17 o   21.920   7.8371   7.1887   4.1295   7.8468   4.7996   5.3132   8.1026   23.325   10.070   20.514   12.012 0.000000 0.000000 
1 1 1    0   33   18 o   12.682   6.0735  -1.3257   3.4466  -1.5192   3.8816  -0.6046   7.4934   10.072   6.8102   15.292   10.058 0.000000 0.000000 
1 1 1    0   33   19 o   46.553   5.9959   22.117   5.5973   22.117   5.5973   22.117   5.5973   46.553   5.9959   46.553   5.9959 0.000000 0.000000 
1 1 1    0   33   20 o   89.300   3.3471   79.772   5.5182   78.210   6.6408   83.257   9.9190   88.087   3.7845   90.513   5.5219 0.000000 0.000000 
1 1 1    0   33   21 o   88.511   3.3151   79.379   5.4414   79.541   6.6099   79.040   9.5849   88.846   3.7341   88.175   5.4788 0.000000 0.000000 
1 1 1    0   33   22 o   13.481   6.2688   0.0488   3.7056   0.8927   4.2177  -2.8073   7.7590   12.670   8.0020   14.292   9.6520 0.000000 0.000000 
1 1 1    0   33   23 o   57.373   4.2592   32.405   4.1647   30.677   4.7727   37.921   8.5272   54.756   4.4141   59.989   7.2855 0.000000 0.000000 
1 1 1    0   33   24 o   65.152   3.9431   44.506   4.2733   45.303   4.9156   42.040   8.6464   66.905   3.6973   63.399   6.9658 0.000000 0.000000 
1 1 1    0   33   25 o  124.422   2.6617  158.021   5.7102  160.369   6.6152  151.156   11.310  126.457   2.6181  122.386   4.6351 0.000000 0.000000 
1 1 1    0   33   26 o  121.761   2.8331  147.454   5.5714  146.154   6.2449  152.523   12.334  120.712   2.5894  122.811   5.0398 0.000000 0.000000 
1 1 1    0   33   27 o  208.869   2.7484  437.001   10.332  435.147   12.191  441.727   19.465  208.308   2.9274  209.430   4.6524 0.000000 0.000000 
1 1 1    0   33   28 o  160.184   2.6470  252.211   6.9752  247.884   7.8505  268.434   15.201  157.242   2.4977  163.126   4.6677 0.000000 0.000000 
1 1 1    0   33   29 o  157.538   2.4917  248.909   7.8463  248.909   7.8463  248.909   7.8463  157.538   2.4917  157.538   2.4917 0.000000 0.000000 
1 1 1    0   33   30 o   48.315   6.4832   26.723   4.1270   26.980   4.5789   25.613   9.5273   51.126   4.5462   45.503   12.143 0.000000 0.000000 
1 1 1    0   33   31 o   33.453   8.1420   11.782   4.0879   9.4752   4.5288   21.929   9.4987   26.471   9.4115   40.434   13.289 0.000000 0.000000 
1 1 1    0   33   32 o   88.407   3.2324   72.899   4.6535   68.371   5.1810   91.799   10.585   82.288   3.1582   94.525   5.6409 0.000000 0.000000 
1 1 1    0   33   33 o   19.741   7.5544   1.2933   3.7396  -1.6706   4.1642   13.645   8.5006   10.251   6.9760   29.231   13.402 0.000000 0.000000 
1 1 1    0   33   34 o   36.701   9.2231   19.067   6.2829   23.030   9.1341   15.508   8.6558   41.792   12.561   31.609   13.509 0.000000 0.000000 
1 1 1    0   33   35 o   25.195   8.1939   10.059   4.4707   10.230   6.8415   9.9319   5.9063   25.089   11.983   25.301   11.179 0.000000 0.000000 
1 1 1    0   33   36 o   12.004   5.8888  -4.1795   4.3989  -0.4328   6.9131  -6.7287   5.7022   14.242   9.4742   9.7662   6.9964 0.000000 0.000000 
1 1 1    0   33   37 o   21.288   11.576   7.6842   6.8592   7.6842   6.8592   7.6842   6.8592   21.288   11.576   21.288   11.576 0.000000 0.000000 
1 1 1    0   33   38 o   15.702   7.2109   0.7300   5.5716   4.4075   7.1028  -5.1523   8.9830   17.740   10.825   13.665   9.5297 0.000000 0.000000 
1 1 1    0   33   39 o   17.404   7.7035   2.4783   5.3324  -0.8891   6.7703   7.9804   8.6542   13.511   9.0909   21.297   12.439 0.000000 0.000000 
1 1 1    0   33   40 o   32.845   8.5124   16.906   5.5638   22.165   7.9256   11.796   7.8124   40.413   11.341   25.278   12.697 0.000000 0.000000 
1 1 1    0   33   41 o   16.021   10.353   2.6089   7.5095   2.6089   7.5095   2.6089   7.5095   16.021   10.353   16.021   10.353 0.000000 0.000000 
1 1 1    0   33   42 o   10.917   7.8387  -7.4583   7.2704  -7.4583   7.2704  -7.4583   7.2704   10.917   7.8387   10.917   7.8387 0.000000 0.000000 
1 1 1    0   33   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   34    0 o  305.725   3.5384  935.760   21.590  951.325   31.522  922.006   29.630  308.105   5.1187  303.345   4.8867 0.000000 0.000000 
1 1 1    0   34    1 o  161.922   1.9870  262.647   6.4294  257.156   9.0797  268.168   9.1055  160.221   2.8355  163.624   2.7843 0.000000 0.000000 
1 1 1    0   34    2 f   18.142   6.7299   4.5313   3.3487   6.8040   4.8230   2.4158   4.6532   21.422   10.080   14.861   8.9202 0.000000 0.000000 
1 1 1    0   34    3 o  260.970   2.2896  681.837   11.941  689.874   17.192  674.345   16.598  262.451   3.2763  259.489   3.1993 0.000000 0.000000 
1 1 1    0   34    4 o   93.745   2.7100   87.734   4.8186   90.765   8.2427   86.161   5.9390   94.881   4.3635   92.608   3.2150 0.000000 0.000000 
1 1 1    0   34    5 o  136.087   2.5838  187.746   6.4028  181.181   11.673  190.572   7.6576  134.264   4.3569  137.910   2.7788 0.000000 0.000000 
1 1 1    0   34    6 o  121.245   2.0663  146.740   4.9886  155.345   7.4189  139.638   6.7397  124.475   2.9839  118.016   2.8591 0.000000 0.000000 
1 1 1    0   34    7 o  121.098   2.4539  146.088   5.7029  143.287   7.1105  151.139   9.5482  119.538   2.9783  122.659   3.9009 0.000000 0.000000 
1 1 1    0   34    8 o  115.141   2.1070  133.187   4.8364  127.427   6.9437  138.615   6.7403  112.702   3.0857  117.580   2.8700 0.000000 0.000000 
1 1 1    0   34    9 o  142.719   2.6020  207.406   7.0727  215.047   8.8619  194.000   11.739  146.479   3.0278  138.958   4.2325 0.000000 0.000000 
1 1 1    0   34   10 o   14.030   5.9526   0.3393   3.2196   4.9966   4.9051  -3.1857   4.2675   18.463   9.8609   9.5968   6.6705 0.000000 0.000000 
1 1 1    0   34   11 o  256.367   2.7975  651.329   13.419  637.793   16.242  680.429   23.815  252.329   3.2196  260.406   4.5758 0.000000 0.000000 
1 1 1    0   34   12 o   52.036   4.6099   28.523   4.3813   29.286   5.4412   27.116   7.3883   53.284   5.1966   50.788   7.6158 0.000000 0.000000 
1 1 1    0   34   13 o   40.477   6.6142   20.006   4.4285   22.605   5.6104   15.711   7.2129   46.208   6.2484   34.745   11.660 0.000000 0.000000 
1 1 1    0   34   14 o   82.522   3.1791   66.793   4.9967   62.052   6.1433   76.060   8.5890   78.399   3.9391   86.645   4.9910 0.000000 0.000000 
1 1 1    0   34   15 o   44.677   5.8039   21.373   4.5351   20.096   5.6689   23.644   7.5585   43.446   6.9647   45.907   9.2862 0.000000 0.000000 
1 1 1    0   34   16 o   56.424   5.3196   34.542   5.4092   42.221   7.4809   26.129   7.8305   64.003   5.9397   48.845   8.8267 0.000000 0.000000 
1 1 1    0   34   17 o  155.693   2.6828  241.140   7.7535  237.388   9.3388  249.462   13.910  153.872   3.0372  157.515   4.4232 0.000000 0.000000 
1 1 1    0   34   18 o   40.662   6.3779   19.267   4.3927   20.965   5.6738   16.727   6.9403   44.709   6.6175   36.615   10.905 0.000000 0.000000 
1 1 1    0   34   19 o   30.049   7.8527   13.279   4.7024   15.543   5.6995   8.4515   8.3223   36.287   9.0895   23.812   12.808 0.000000 0.000000 
1 1 1    0   34   20 o   22.361   7.5225   7.6730   3.8642   8.7547   4.2409   2.3831   9.3783   25.688   9.0956   19.033   11.984 0.000000 0.000000 
1 1 1    0   34   21 o   31.066   7.5560   12.931   3.9339   13.260   4.4988   11.862   8.1085   34.042   7.5727   28.090   13.078 0.000000 0.000000 
1 1 1    0   34   22 o   67.086   3.8428   45.366   4.3708   44.609   5.0186   47.742   8.8939   66.361   3.8075   67.812   6.6761 0.000000 0.000000 
1 1 1    0   34   23 o   14.311   6.2822   0.9715   3.8770   3.8927   4.4800  -7.7406   7.7367   16.569   9.2309   12.053   8.5237 0.000000 0.000000 
1 1 1    0   34   24 o   12.319   5.9770  -2.2399   3.9139  -1.6799   4.5183  -3.9229   7.8329   10.887   7.3564   13.751   9.4223 0.000000 0.000000 
1 1 1    0   34   25 o  167.800   2.5118  286.275   7.2572  289.720   8.3891  276.029   14.467  170.028   2.4681  165.572   4.3755 0.000000 0.000000 
1 1 1    0   34   26 o   11.012   5.5531  -6.1268   4.3166  -5.4194   5.0997  -7.9142   8.1064   9.6501   6.8465   12.374   8.7450 0.000000 0.000000 
1 1 1    0   34   27 o  150.162   2.7018  218.630   6.5780  212.987   7.3503  241.328   14.742  145.734   2.5235  154.590   4.7782 0.000000 0.000000 
1 1 1    0   34   28 o   70.333   3.5955   50.091   5.0297   50.091   5.0297   50.091   5.0297   70.333   3.5955   70.333   3.5955 0.000000 0.000000 
1 1 1    0   34   29 o  114.842   2.9790  127.908   5.4125  124.508   6.0024  142.699   12.520  111.307   2.6999  118.376   5.3112 0.000000 0.000000 
1 1 1    0   34   30 o   14.838   6.3508   2.0101   3.7343   4.5143   4.1251  -9.3590   8.7896   17.206   9.0835   12.471   8.8782 0.000000 0.000000 
1 1 1    0   34   31 o  106.006   3.0625  118.734   5.2977  122.567   6.0337  105.835   11.069  110.386   2.7367  101.626   5.4796 0.000000 0.000000 
1 1 1    0   34   32 o   65.128   3.9810   40.315   4.2750   37.388   4.7948   51.660   9.4404   60.433   4.0028   69.822   6.8825 0.000000 0.000000 
1 1 1    0   34   33 o   57.165   4.4007   31.557   4.1220   29.220   4.6259   40.562   9.0817   53.167   4.4090   61.163   7.6174 0.000000 0.000000 
1 1 1    0   34   34 o   86.215   4.0661   73.505   6.7620   61.064   8.4652   95.440   11.240   76.602   5.5849   95.829   5.9112 0.000000 0.000000 
1 1 1    0   34   35 o   92.098   3.4798   89.247   5.5086   91.414   6.4154   83.166   10.747   94.972   3.3869   89.225   6.0798 0.000000 0.000000 
1 1 1    0   34   36 o   85.119   5.0089   75.085   8.4656   75.085   8.4656   75.085   8.4656   85.119   5.0089   85.119   5.0089 0.000000 0.000000 
1 1 1    0   34   37 o   70.977   5.7088   53.204   8.0015   53.204   8.0015   53.204   8.0015   70.977   5.7088   70.977   5.7088 0.000000 0.000000 
1 1 1    0   34   38 o   18.344   7.8403   4.9564   5.2680   6.9257   7.2387   2.7392   7.6810   20.091   11.526   16.597   10.632 0.000000 0.000000 
1 1 1    0   34   39 o   16.471   10.514   3.0853   7.4533   3.0853   7.4533   3.0853   7.4533   16.471   10.514   16.471   10.514 0.000000 0.000000 
1 1 1    0   34   40 o   23.319   12.926   10.712   8.7240   10.712   8.7240   10.712   8.7240   23.319   12.926   23.319   12.926 0.000000 0.000000 
1 1 1    0   34   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   34   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   35    1 o   21.537   6.8865   6.8222   3.3668   4.5966   5.0171   8.6455   4.5411   17.940   9.8588   25.134   9.6178 0.000000 0.000000 
1 1 1    0   35    2 o  203.178   2.5047  413.795   9.6636  413.579   16.467  413.909   11.935  203.067   4.0582  203.290   2.9368 0.000000 0.000000 
1 1 1    0   35    3 o   66.449   4.0773   44.730   5.3765   44.730   5.3765   44.730   5.3765   66.449   4.0773   66.449   4.0773 0.000000 0.000000 
1 1 1    0   35    4 o   72.246   2.8051   52.599   4.0209   55.616   5.8918   49.969   5.5013   74.191   3.9951   70.300   3.9386 0.000000 0.000000 
1 1 1    0   35    5 o  220.929   2.1458  488.577   9.4733  498.855   13.642  479.004   13.165  223.170   3.0577  218.688   3.0114 0.000000 0.000000 
1 1 1    0   35    6 o   54.849   4.2692   29.798   4.3994   26.423   5.3882   36.547   7.6199   50.454   5.4516   59.243   6.5715 0.000000 0.000000 
1 1 1    0   35    7 o   69.035   3.7134   48.467   4.6246   48.224   5.5152   49.044   8.4873   69.028   4.0234   69.042   6.2426 0.000000 0.000000 
1 1 1    0   35    8 o   46.896   3.7896   22.948   3.4688   21.777   4.9359   24.091   4.8758   45.597   5.5487   48.194   5.1631 0.000000 0.000000 
1 1 1    0   35    9 o   77.118   2.7190   60.229   4.1537   54.551   5.9122   65.764   5.8370   73.450   4.0505   80.785   3.6284 0.000000 0.000000 
1 1 1    0   35   10 o   25.535   6.9949   8.7826   3.5317   11.973   5.3019   6.2375   4.7353   30.641   9.8387   20.428   9.9455 0.000000 0.000000 
1 1 1    0   35   11 o  152.723   2.5838  229.380   7.4165  220.778   8.9896  247.713   13.124  148.404   3.0316  157.042   4.1850 0.000000 0.000000 
1 1 1    0   35   12 o  123.627   2.5746  156.099   5.6222  159.216   6.6052  147.902   10.711  126.040   2.6228  121.213   4.4312 0.000000 0.000000 
1 1 1    0   35   13 o  142.989   2.3946  210.554   6.1165  217.774   7.2592  192.880   11.357  147.446   2.4632  138.532   4.1071 0.000000 0.000000 
1 1 1    0   35   14 o  135.706   2.5081  187.960   5.9470  191.373   6.9394  178.523   11.540  138.203   2.5124  133.210   4.3417 0.000000 0.000000 
1 1 1    0   35   15 o  215.479   2.6849  464.198   10.708  461.530   12.889  470.144   19.240  214.613   3.0042  216.345   4.4507 0.000000 0.000000 
1 1 1    0   35   16 o  137.438   2.5136  184.577   5.9750  179.697   6.8588  199.935   12.168  133.902   2.5632  140.974   4.3246 0.000000 0.000000 
1 1 1    0   35   17 o  172.830   2.5831  303.494   7.5803  306.919   8.7035  292.736   15.427  175.045   2.4872  170.615   4.5281 0.000000 0.000000 
1 1 1    0   35   18 o  118.803   2.5220  147.333   5.4829  157.024   6.6828  127.373   9.5905  125.153   2.6726  112.453   4.2777 0.000000 0.000000 
1 1 1    0   35   19 o   21.032   7.8401   5.9260   3.8849   5.0909   4.4964   8.3855   7.7162   18.455   9.5527   23.609   12.434 0.000000 0.000000 
1 1 1    0   35   20 o  128.064   2.6805  158.829   5.7716  153.877   6.5346  176.399   12.308  123.869   2.6403  132.260   4.6658 0.000000 0.000000 
1 1 1    0   35   21 o  108.881   2.9927  118.974   5.3828  118.526   6.0950  120.562   11.475  108.669   2.8085  109.094   5.2856 0.000000 0.000000 
1 1 1    0   35   22 o   27.070   7.0143   11.277   3.9437   13.418   4.5786   5.1229   7.7622   34.162   7.6935   19.978   11.731 0.000000 0.000000 
1 1 1    0   35   23 o   27.313   7.2138   11.340   3.9674   13.046   4.5795   6.2086   7.9432   33.503   7.8740   21.122   12.090 0.000000 0.000000 
1 1 1    0   35   24 o   50.958   5.3744   29.367   4.0533   30.667   4.6651   25.363   8.1873   54.746   4.3132   47.171   9.8453 0.000000 0.000000 
1 1 1    0   35   25 o   38.019   7.3554   18.125   4.5206   18.893   5.3925   16.310   8.2916   41.869   6.9373   34.169   12.972 0.000000 0.000000 
1 1 1    0   35   26 o   89.278   3.5240   81.015   4.9286   80.969   5.4933   81.206   11.160   89.687   3.0703   88.870   6.3440 0.000000 0.000000 
1 1 1    0   35   27 o  102.748   2.8462  106.158   5.8389  106.158   5.8389  106.158   5.8389  102.748   2.8462  102.748   2.8462 0.000000 0.000000 
1 1 1    0   35   28 o   26.305   6.8931   11.324   3.9440   13.362   4.3704   2.3796   9.1542   34.183   7.2766   18.427   11.709 0.000000 0.000000 
1 1 1    0   35   29 o   11.763   5.7008  -1.9781   3.7638   0.1777   4.1889 -11.0126   8.5750   11.792   7.6602   11.734   8.4449 0.000000 0.000000 
1 1 1    0   35   30 o   56.260   4.3469   27.782   3.9522   24.142   4.3695   44.155   9.2677   48.213   4.6093   64.307   7.3714 0.000000 0.000000 
1 1 1    0   35   31 o   14.973   6.9053   0.4589   3.6865  -0.3397   4.0830   3.9814   8.5753   11.130   7.3595   18.816   11.686 0.000000 0.000000 
1 1 1    0   35   32 o   18.215   7.5961   4.1231   3.8197   3.6333   4.2476   6.1938   8.7328   15.724   8.8983   20.706   12.314 0.000000 0.000000 
1 1 1    0   35   33 o   47.661   5.6832   21.900   4.0803   19.541   4.5260   32.136   9.4289   42.726   5.4388   52.596   9.9807 0.000000 0.000000 
1 1 1    0   35   34 o   49.093   6.9175   27.563   5.9142   24.891   7.5039   31.944   9.6091   46.268   9.0967   51.918   10.424 0.000000 0.000000 
1 1 1    0   35   35 o   20.494   9.9525   6.7995   4.7390   6.7995   4.7390   6.7995   4.7390   20.494   9.9525   20.494   9.9525 0.000000 0.000000 
1 1 1    0   35   36 o   11.473   7.7214  -1.0380   4.8890  -1.0380   4.8890  -1.0380   4.8890   11.473   7.7214   11.473   7.7214 0.000000 0.000000 
1 1 1    0   35   37 o   14.181   9.4663  -0.1958   7.0479  -0.1958   7.0479  -0.1958   7.0479   14.181   9.4663   14.181   9.4663 0.000000 0.000000 
1 1 1    0   35   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   35   39 o   20.417   11.260   7.6273   6.5747   7.6273   6.5747   7.6273   6.5747   20.417   11.260   20.417   11.260 0.000000 0.000000 
1 1 1    0   35   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   35   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   36    0 o  112.902   3.2056  128.569   7.1724  124.957   10.635  131.581   9.7139  111.396   4.7928  114.407   4.2582 0.000000 0.000000 
1 1 1    0   36    1 o  188.769   2.9133  356.971   10.993  356.971   10.993  356.971   10.993  188.769   2.9133  188.769   2.9133 0.000000 0.000000 
1 1 1    0   36    2 o  193.027   2.0641  372.906   7.9602  363.183   11.034  383.458   11.494  190.406   2.8991  195.648   2.9390 0.000000 0.000000 
1 1 1    0   36    3 o   16.945   6.8089   3.6915   3.5722   5.2108   5.2273   2.3603   4.8930   18.878   10.152   15.013   9.0769 0.000000 0.000000 
1 1 1    0   36    4 o   12.734   5.7978  -0.7688   3.4367   2.6982   5.0549  -3.7488   4.6865   15.549   9.3133   9.9196   6.9081 0.000000 0.000000 
1 1 1    0   36    5 o   29.581   9.7550   11.271   5.1071   11.271   5.1071   11.271   5.1071   29.581   9.7550   29.581   9.7550 0.000000 0.000000 
1 1 1    0   36    6 o  192.985   2.0759  371.827   7.9860  389.599   11.836  356.977   10.820  197.199   3.0027  188.772   2.8673 0.000000 0.000000 
1 1 1    0   36    7 o   61.572   3.1530   38.617   3.8395   40.093   5.4298   37.140   5.4299   62.790   4.3664   60.354   4.5497 0.000000 0.000000 
1 1 1    0   36    8 o   81.506   2.6277   66.476   4.2232   70.381   6.5107   63.640   5.5489   83.534   3.9155   79.478   3.5055 0.000000 0.000000 
1 1 1    0   36    9 o   44.075   4.3671   20.562   3.6512   19.722   5.4786   21.234   4.8972   43.176   6.7148   44.974   5.5856 0.000000 0.000000 
1 1 1    0   36   10 o   48.006   4.0540   23.846   3.7649   26.121   5.8163   22.205   4.9392   49.944   5.9652   46.068   5.4915 0.000000 0.000000 
1 1 1    0   36   11 o  140.915   2.5457  199.231   6.8443  198.938   8.5040  199.772   11.532  140.850   3.0219  140.982   4.0975 0.000000 0.000000 
1 1 1    0   36   12 o  122.362   2.4626  146.182   5.3443  141.490   6.2125  159.539   10.482  118.798   2.6176  125.927   4.1720 0.000000 0.000000 
1 1 1    0   36   13 o  139.292   2.4593  198.522   6.1094  203.350   7.2242  186.398   11.448  142.456   2.5374  136.129   4.2137 0.000000 0.000000 
1 1 1    0   36   14 o  194.013   2.6382  377.070   9.5048  375.928   11.481  379.557   16.945  193.672   2.9656  194.354   4.3642 0.000000 0.000000 
1 1 1    0   36   15 f  187.269   2.4659  352.335   8.0916  352.947   9.4105  350.597   15.849  187.720   2.5075  186.817   4.2467 0.000000 0.000000 
1 1 1    0   36   16 o   44.812   5.6592   20.684   3.9669   19.416   4.5425   24.757   8.1422   42.969   5.4261   46.655   9.9328 0.000000 0.000000 
1 1 1    0   36   17 o   53.058   4.4612   28.844   4.6695   28.844   4.6695   28.844   4.6695   53.058   4.4612   53.058   4.4612 0.000000 0.000000 
1 1 1    0   36   18 o   17.128   7.2520   2.3038   3.7649   0.9649   4.3174   6.5539   7.6923   12.841   8.1036   21.416   12.029 0.000000 0.000000 
1 1 1    0   36   19 o   43.120   5.7132   16.773   4.0331   12.150   4.6452   30.929   8.1286   31.814   8.4692   54.425   7.6705 0.000000 0.000000 
1 1 1    0   36   20 o  111.122   2.8511  119.514   5.2402  115.838   5.8970  133.313   11.425  107.430   2.7485  114.814   4.9960 0.000000 0.000000 
1 1 1    0   36   21 o   43.434   6.9056   22.184   4.1115   22.457   4.6066   21.116   9.1162   46.440   5.0653   40.429   12.849 0.000000 0.000000 
1 1 1    0   36   22 o   83.289   3.4249   67.839   4.6862   65.867   5.2741   75.235   10.214   80.851   3.2732   85.726   6.0172 0.000000 0.000000 
1 1 1    0   36   23 f  127.332   2.6537  162.954   5.8147  162.737   6.7011  163.613   11.699  127.367   2.6331  127.297   4.6082 0.000000 0.000000 
1 1 1    0   36   24 o  135.450   2.8607  190.343   6.8598  197.312   8.1100  172.819   12.860  140.199   2.8950  130.700   4.9349 0.000000 0.000000 
1 1 1    0   36   25 o   98.640   2.9820   93.866   4.9513   90.121   5.6055  107.162   10.562   94.642   2.9678  102.638   5.1731 0.000000 0.000000 
1 1 1    0   36   26 o   42.923   5.3158   19.738   3.8101   18.789   4.5372   22.010   7.0166   42.019   5.5520   43.828   9.0669 0.000000 0.000000 
1 1 1    0   36   27 o   16.528   7.0339   3.3325   3.8086   4.0044   4.3206   0.9914   8.0655   16.480   9.1123   16.576   10.718 0.000000 0.000000 
1 1 1    0   36   28 o   18.892   7.5703   3.9433   3.6524   2.6678   4.1142   8.6880   7.9349   14.432   8.5110   23.352   12.522 0.000000 0.000000 
1 1 1    0   36   29 o   19.993   7.5067   6.1589   3.7609   6.7208   4.1810   3.7767   8.6091   21.158   9.4059   18.828   11.702 0.000000 0.000000 
1 1 1    0   36   30 o   13.803   6.1491   0.9862   3.7615   3.6079   4.2182  -9.1925   8.3115   15.686   8.8707   11.919   8.5181 0.000000 0.000000 
1 1 1    0   36   31 o   19.643   7.8557   3.0858   3.8132   1.0879   4.2179   12.024   8.9217   12.597   7.9780   26.690   13.535 0.000000 0.000000 
1 1 1    0   36   32 o   11.644   5.7693  -2.6525   3.7882  -1.5621   4.1880  -7.5589   8.8842   10.318   7.0124   12.969   9.1633 0.000000 0.000000 
1 1 1    0   36   33 o   65.145   4.9580   43.559   6.1230   37.784   7.5801   54.400   10.387   59.355   6.5228   70.936   7.4685 0.000000 0.000000 
1 1 1    0   36   34 o   35.008   9.1407   18.111   5.8106   17.444   7.3837   19.197   9.4172   35.242   11.783   34.774   13.978 0.000000 0.000000 
1 1 1    0   36   35 o   59.085   4.6208   36.393   5.3947   36.393   5.3947   36.393   5.3947   59.085   4.6208   59.085   4.6208 0.000000 0.000000 
1 1 1    0   36   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   36   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   36   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   36   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   36   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37    1 o   93.370   3.2339   92.731   5.5546  102.855   6.9233   74.440   9.3056  101.161   3.4306   85.580   5.4830 0.000000 0.000000 
1 1 1    0   37    2 o   68.006   3.0909   47.054   4.1565   44.962   6.0137   48.966   5.7514   66.493   4.5657   69.520   4.1676 0.000000 0.000000 
1 1 1    0   37    3 o  148.063   3.0101  219.780   8.9054  219.780   8.9054  219.780   8.9054  148.063   3.0101  148.063   3.0101 0.000000 0.000000 
1 1 1    0   37    4 o   74.755   3.4179   54.673   4.8444   50.122   5.9285   63.816   8.4038   70.325   4.2472   79.186   5.3562 0.000000 0.000000 
1 1 1    0   37    5 o  123.471   2.1744  152.969   5.3496  139.630   7.4880  166.874   7.6454  117.949   3.1794  128.994   2.9670 0.000000 0.000000 
1 1 1    0   37    6 o  159.239   2.0670  254.157   6.5779  253.886   9.3126  254.428   9.2925  159.154   2.9279  159.325   2.9184 0.000000 0.000000 
1 1 1    0   37    7 o   58.514   3.3595   35.032   3.8806   35.286   5.4650   34.773   5.5114   58.744   4.7107   58.284   4.7909 0.000000 0.000000 
1 1 1    0   37    8 o   64.376   3.1527   41.783   3.9778   44.717   6.1628   39.687   5.2079   66.261   4.6979   62.490   4.2058 0.000000 0.000000 
1 1 1    0   37    9 o  163.666   2.0425  268.539   6.6717  267.447   9.6838  269.527   9.2049  163.338   2.9665  163.993   2.8083 0.000000 0.000000 
1 1 1    0   37   10 o   14.814   6.2027   1.7936   3.4434  -1.8648   5.1469   4.7581   4.6331   11.668   7.8742   17.960   9.5860 0.000000 0.000000 
1 1 1    0   37   11 o   30.411   7.3893   12.748   4.1567   14.449   5.2628   9.9261   6.7771   35.049   8.6836   25.773   11.958 0.000000 0.000000 
1 1 1    0   37   12 o  110.595   2.8006  124.545   5.2671  125.908   6.0587  120.327   10.657  112.042   2.7073  109.147   4.9034 0.000000 0.000000 
1 1 1    0   37   13 o  128.845   2.6542  170.276   6.4258  177.821   7.9581  156.142   10.892  133.154   2.9917  124.536   4.3850 0.000000 0.000000 
1 1 1    0   37   14 o   75.323   3.5942   60.288   4.5117   62.722   5.2115   53.006   9.0136   78.917   3.3146   71.730   6.3786 0.000000 0.000000 
1 1 1    0   37   15 o   86.202   3.2643   78.159   4.8466   81.415   5.6727   69.359   9.3260   89.974   3.1610   82.429   5.7125 0.000000 0.000000 
1 1 1    0   37   16 o   11.456   7.5484  -0.4246   4.2449  -0.4246   4.2449  -0.4246   4.2449   11.456   7.5484   11.456   7.5484 0.000000 0.000000 
1 1 1    0   37   17 o   17.103   7.2595   3.1142   3.8675   2.6894   4.4728   4.3731   7.6993   14.953   8.8487   19.253   11.511 0.000000 0.000000 
1 1 1    0   37   18 o   94.859   2.9603   91.333   4.8496   91.814   5.6174   89.924   9.6096   95.589   2.9444   94.130   5.1366 0.000000 0.000000 
1 1 1    0   37   19 o   63.575   4.1680   46.405   4.2505   51.308   4.9394   32.413   8.3441   71.271   3.4829   55.878   7.5735 0.000000 0.000000 
1 1 1    0   37   20 o   27.880   6.6403   12.641   4.0176   15.332   4.4855   1.7260   9.0347   37.601   6.4961   18.158   11.583 0.000000 0.000000 
1 1 1    0   37   21 o   94.421   3.0126   89.641   5.6763   89.641   5.6763   89.641   5.6763   94.421   3.0126   94.421   3.0126 0.000000 0.000000 
1 1 1    0   37   22 o   28.610   8.3467   9.7730   4.0034   8.1975   4.4835   15.971   8.8925   24.097   9.6372   33.124   13.630 0.000000 0.000000 
1 1 1    0   37   23 o   17.538   7.0963   3.6840   4.4172   6.7514   5.1941  -4.3311   8.3961   21.002   10.385   14.075   9.6741 0.000000 0.000000 
1 1 1    0   37   24 o   22.321   6.7726   7.9906   3.7695   10.355   4.3381   0.7043   7.6159   28.615   8.7009   16.028   10.381 0.000000 0.000000 
1 1 1    0   37   25 o   8.6500   4.4939  -9.0211   3.7128  -6.5211   4.2272 -17.4587   7.7659   7.9116   5.7260   9.3885   6.9278 0.000000 0.000000 
1 1 1    0   37   26 o   19.027   7.5556   1.9216   3.8211  -0.6678   4.3083   11.467   8.2721   11.244   7.4796   26.810   13.130 0.000000 0.000000 
1 1 1    0   37   27 o   20.529   7.4488   6.6151   3.7918   7.4089   4.2665   3.6322   8.2711   22.500   9.4691   18.557   11.501 0.000000 0.000000 
1 1 1    0   37   28 o   22.653   7.9579   3.8402   3.7231   1.2678   4.0861   16.420   9.0361   12.677   7.9538   32.629   13.786 0.000000 0.000000 
1 1 1    0   37   29 o   10.919   5.4284  -3.4517   3.7609  -1.4782   4.1878 -11.6776   8.5497   10.406   7.0500   11.432   8.2563 0.000000 0.000000 
1 1 1    0   37   30 o   67.010   4.3149   47.326   4.4420   47.350   4.9514   47.225   10.054   68.159   3.6544   65.860   7.8178 0.000000 0.000000 
1 1 1    0   37   31 o   25.525   8.3955   7.8974   3.8907   6.1269   4.3085   15.722   9.0576   19.763   9.5014   31.286   13.844 0.000000 0.000000 
1 1 1    0   37   32 o   17.919   7.6710   2.3993   4.1392   0.4913   4.6696   9.3961   8.9421   12.471   8.0961   23.366   13.032 0.000000 0.000000 
1 1 1    0   37   33 o   28.365   8.6675   10.722   5.6795   4.3046   7.0662   22.434   9.5460   17.685   10.794   39.044   13.564 0.000000 0.000000 
1 1 1    0   37   34 o   13.685   8.6194   1.7323   4.8553   1.7323   4.8553   1.7323   4.8553   13.685   8.6194   13.685   8.6194 0.000000 0.000000 
1 1 1    0   37   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   37   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   38    0 o  210.068   3.1053  443.114   12.993  435.322   19.055  449.884   17.762  208.311   4.5786  211.825   4.1962 0.000000 0.000000 
1 1 1    0   38    1 o   51.535   4.8618   28.741   4.5192   31.112   5.7933   25.055   7.2230   54.876   5.3729   48.195   8.1043 0.000000 0.000000 
1 1 1    0   38    2 o  160.152   3.0166  257.153   9.6547  257.153   9.6547  257.153   9.6547  160.152   3.0166  160.152   3.0166 0.000000 0.000000 
1 1 1    0   38    3 o  110.928   2.9344  125.802   5.9909  129.000   7.2552  118.948   10.621  113.344   3.2062  108.511   4.9157 0.000000 0.000000 
1 1 1    0   38    4 o   72.884   2.9317   53.622   4.2266   60.689   6.1543   47.313   5.8147   77.491   3.9934   68.277   4.2932 0.000000 0.000000 
1 1 1    0   38    5 o   42.255   5.1892   19.389   3.9838   18.318   5.8696   20.304   5.4246   40.393   8.2015   44.118   6.3599 0.000000 0.000000 
1 1 1    0   38    6 o   42.353   4.9501   19.504   3.7180   15.006   5.0931   24.636   5.4401   36.198   8.0645   48.508   5.7428 0.000000 0.000000 
1 1 1    0   38    7 o   18.896   6.8257   5.0215   3.5365   2.0052   5.1750   7.6643   4.8440   14.877   9.1576   22.914   10.124 0.000000 0.000000 
1 1 1    0   38    8 o  134.152   2.6112  180.935   6.7755  181.397   8.5856  180.173   11.032  134.456   3.1967  133.848   4.1296 0.000000 0.000000 
1 1 1    0   38    9 o   50.132   3.8673   26.240   3.7782   24.372   5.4509   27.968   5.2417   48.229   5.7904   52.035   5.1277 0.000000 0.000000 
1 1 1    0   38   10 o   27.171   7.2853   10.168   3.7263   9.4052   5.5330   10.800   5.0408   25.612   10.784   28.730   9.7987 0.000000 0.000000 
1 1 1    0   38   11 o   64.490   4.1673   41.951   4.8915   40.519   5.8530   45.268   8.9076   63.017   4.6959   65.964   6.8858 0.000000 0.000000 
1 1 1    0   38   12 o   35.867   7.4786   17.048   4.6708   19.322   5.8315   12.977   7.8015   41.938   7.6797   29.796   12.835 0.000000 0.000000 
1 1 1    0   38   13 o  129.004   2.5765  164.313   5.8084  161.215   6.7166  173.501   11.567  126.790   2.6513  131.219   4.4186 0.000000 0.000000 
1 1 1    0   38   14 f  144.195   2.5488  206.987   6.4003  205.024   7.4020  212.803   12.741  143.013   2.5898  145.378   4.3907 0.000000 0.000000 
1 1 1    0   38   15 o  256.795   2.7636  660.781   14.190  660.781   14.190  660.781   14.190  256.795   2.7636  256.795   2.7636 0.000000 0.000000 
1 1 1    0   38   16 o   33.450   7.4392   12.093   3.9591   9.5543   4.5540   19.949   8.0114   26.836   9.3903   40.064   11.541 0.000000 0.000000 
1 1 1    0   38   17 o   30.428   7.4232   12.598   3.8643   13.065   4.4658   11.206   7.7097   33.691   7.6119   27.166   12.746 0.000000 0.000000 
1 1 1    0   38   18 o  119.299   2.8286  143.009   5.6649  142.694   6.4563  144.064   11.809  119.251   2.7101  119.347   4.9659 0.000000 0.000000 
1 1 1    0   38   19 o   65.737   3.9967   40.871   4.4712   37.672   5.0775   51.916   9.4349   60.801   4.2166   70.672   6.7908 0.000000 0.000000 
1 1 1    0   38   20 o  108.383   2.8530  118.411   5.3705  118.306   6.2239  118.719   10.626  108.524   2.8720  108.242   4.9305 0.000000 0.000000 
1 1 1    0   38   21 o   25.618   7.6044   7.1523   3.8070   4.1024   4.4112   16.055   7.5364   16.757   9.2311   34.479   12.087 0.000000 0.000000 
1 1 1    0   38   22 o   21.844   7.9955   5.7405   3.6816   4.4630   4.0981   11.084   8.3817   17.178   9.0577   26.511   13.178 0.000000 0.000000 
1 1 1    0   38   23 o   15.421   6.9288   1.8020   3.8204   1.9292   4.2866   1.3109   8.4238   13.720   8.3897   17.121   11.029 0.000000 0.000000 
1 1 1    0   38   24 o   80.087   3.3105   61.536   4.4724   58.301   5.0643   73.001   9.5332   75.937   3.3486   84.237   5.7119 0.000000 0.000000 
1 1 1    0   38   25 f   74.974   3.3170   56.864   4.9528   56.864   4.9528   56.864   4.9528   74.974   3.3170   74.974   3.3170 0.000000 0.000000 
1 1 1    0   38   26 o   28.513   7.4323   11.981   3.8133   12.671   4.2891   9.3750   8.3302   32.971   7.4725   24.055   12.850 0.000000 0.000000 
1 1 1    0   38   27 o   38.965   6.9346   18.772   3.7245   18.929   4.1507   18.122   8.4381   42.284   5.0273   35.646   12.926 0.000000 0.000000 
1 1 1    0   38   28 o   24.316   7.9948   8.1007   3.7608   6.9236   4.2874   12.028   7.8318   21.362   9.5248   27.270   12.843 0.000000 0.000000 
1 1 1    0   38   29 o   17.905   6.1857   4.6324   3.6632   8.2646   4.1440  -8.3544   7.8357   24.173   9.1685   11.637   8.3062 0.000000 0.000000 
1 1 1    0   38   30 o   18.728   7.0281   5.6413   3.6332   6.8792   3.9839  -0.4757   8.8560   21.466   9.1635   15.990   10.659 0.000000 0.000000 
1 1 1    0   38   31 o   15.739   7.2910  -0.1864   4.0342  -1.6445   4.4443   6.6386   9.6154   10.556   7.1921   20.922   12.685 0.000000 0.000000 
1 1 1    0   38   32 o   47.915   5.9131   20.946   4.4483   16.815   4.9590   37.962   10.064   38.396   7.1637   57.434   9.4097 0.000000 0.000000 
1 1 1    0   38   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   38   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   38   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   38   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   38   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   38   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   39    1 o   54.751   4.7966   29.641   4.7824   26.617   5.6969   36.859   8.8010   50.498   5.7697   59.004   7.6642 0.000000 0.000000 
1 1 1    0   39    2 o  253.050   2.3293  641.645   11.783  650.577   16.818  633.034   16.513  254.779   3.3018  251.322   3.2865 0.000000 0.000000 
1 1 1    0   39    3 o   66.080   3.8407   44.802   4.9018   45.030   6.3333   44.461   7.7409   66.467   4.8148   65.694   5.9851 0.000000 0.000000 
1 1 1    0   39    4 o  156.267   2.1721  244.843   6.7820  244.903   9.6635  244.786   9.5204  156.282   3.0944  156.251   3.0491 0.000000 0.000000 
1 1 1    0   39    5 o  118.485   2.2902  140.918   5.4174  139.318   7.5899  142.579   7.7350  117.800   3.2269  119.171   3.2507 0.000000 0.000000 
1 1 1    0   39    6 o   19.270   6.9392   5.1688   3.5936   7.9988   5.1025   2.3837   5.0619   23.371   10.391   15.169   9.1999 0.000000 0.000000 
1 1 1    0   39    7 o  126.724   2.1957  161.192   5.5556  160.277   7.9524  162.064   7.7646  126.365   3.1509  127.082   3.0589 0.000000 0.000000 
1 1 1    0   39    8 o   77.269   2.8806   60.593   4.4009   58.381   6.5018   62.463   5.9786   75.898   4.3123   78.639   3.8205 0.000000 0.000000 
1 1 1    0   39    9 o   19.600   7.1211   5.7352   3.5962   4.4172   5.1820   6.9596   4.9949   17.676   9.8953   21.525   10.243 0.000000 0.000000 
1 1 1    0   39   10 o   58.241   3.4913   34.836   4.0085   35.536   5.6261   34.115   5.7127   58.877   4.8414   57.605   5.0317 0.000000 0.000000 
1 1 1    0   39   11 o  108.468   3.2325  119.001   6.9715  126.672   9.8167  111.197   9.9022  112.059   4.3948  104.878   4.7416 0.000000 0.000000 
1 1 1    0   39   12 o   72.257   3.5945   54.497   4.5349   55.992   5.3410   50.637   8.5845   74.461   3.6044   70.053   6.2201 0.000000 0.000000 
1 1 1    0   39   13 o  110.256   2.9817  128.156   5.6427  134.207   6.5895  111.520   10.926  115.632   2.8532  104.879   5.2364 0.000000 0.000000 
1 1 1    0   39   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   39   15 o  153.672   2.5103  236.473   6.7637  235.604   7.8609  238.951   13.273  153.303   2.5655  154.041   4.3156 0.000000 0.000000 
1 1 1    0   39   16 o  153.211   2.5091  237.990   6.7585  240.385   7.8944  231.416   13.078  154.850   2.5506  151.573   4.3217 0.000000 0.000000 
1 1 1    0   39   17 o  208.861   2.6000  439.629   9.3571  440.982   10.793  435.537   18.774  209.757   2.5736  207.966   4.5185 0.000000 0.000000 
1 1 1    0   39   18 o   68.594   3.6339   45.511   4.4410   42.323   5.1726   54.449   8.6615   64.525   4.0409   72.663   6.0409 0.000000 0.000000 
1 1 1    0   39   19 o   92.944   2.9541   87.183   4.8252   86.922   5.6305   87.905   9.3630   92.939   3.0363   92.948   5.0684 0.000000 0.000000 
1 1 1    0   39   20 o   13.640   6.1243   0.3721   3.8497   3.3201   4.4619  -8.2126   7.6142   15.632   9.0198   11.649   8.2868 0.000000 0.000000 
1 1 1    0   39   21 o   60.105   4.1502   38.370   4.2090   39.102   4.8894   36.274   8.2718   61.940   3.9806   58.269   7.2836 0.000000 0.000000 
1 1 1    0   39   22 o   74.188   3.4010   54.279   4.3524   52.289   5.0034   60.468   8.8239   71.856   3.4992   76.520   5.8328 0.000000 0.000000 
1 1 1    0   39   23 f   25.522   8.1299   7.2273   3.8385   4.9695   4.2963   16.159   8.5452   17.958   9.3283   33.086   13.318 0.000000 0.000000 
1 1 1    0   39   24 f   60.748   4.0539   37.723   4.8806   37.723   4.8806   37.723   4.8806   60.748   4.0539   60.748   4.0539 0.000000 0.000000 
1 1 1    0   39   25 o   18.680   7.4845   3.0625   3.6295   1.1880   4.0851   10.088   7.9088   12.585   7.9183   24.774   12.703 0.000000 0.000000 
1 1 1    0   39   26 o   88.311   3.2619   79.767   4.6956   79.786   5.3064   79.700   10.080   88.901   2.9919   87.722   5.7972 0.000000 0.000000 
1 1 1    0   39   27 o   15.292   6.1330   2.3034   3.7090   6.0480   4.1990 -10.9903   7.9116   19.663   9.3879   10.921   7.8946 0.000000 0.000000 
1 1 1    0   39   28 o   77.950   3.4809   62.951   4.4315   63.224   5.0258   61.999   9.3943   79.008   3.1918   76.892   6.1869 0.000000 0.000000 
1 1 1    0   39   29 o   10.554   5.3218  -3.9945   3.5567  -3.3142   3.9932  -6.6056   7.8233   8.9144   6.2557   12.193   8.6113 0.000000 0.000000 
1 1 1    0   39   30 f   18.149   7.6776   4.6094   4.2432   4.5190   4.7795   4.9457   9.2189   16.942   9.4957   19.356   12.067 0.000000 0.000000 
1 1 1    0   39   31 o   15.924   7.1067   1.6688   5.1916   5.5791   6.1877  -7.6285   9.5413   18.574   10.656   13.275   9.4059 0.000000 0.000000 
1 1 1    0   39   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   39   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   39   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   39   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   39   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   39   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   40    0 o   16.296   10.285   1.5180   6.9572   1.5180   6.9572   1.5180   6.9572   16.296   10.285   16.296   10.285 0.000000 0.000000 
1 1 1    0   40    1 o  131.414   2.8887  174.448   6.8632  172.341   12.722  175.313   8.1509  130.667   4.8831  132.160   3.0875 0.000000 0.000000 
1 1 1    0   40    2 o   99.618   2.5000   99.886   4.9668  100.207   6.9881   99.558   7.0606   99.785   3.5111   99.451   3.5598 0.000000 0.000000 
1 1 1    0   40    3 o   60.853   3.5446   37.972   4.2552   37.766   5.9198   38.192   6.1206   60.701   4.9399   61.005   5.0847 0.000000 0.000000 
1 1 1    0   40    4 o  211.486   3.0301  448.842   12.793  430.579   17.656  469.030   18.563  206.962   4.2696  216.009   4.3007 0.000000 0.000000 
1 1 1    0   40    5 o  146.340   2.6234  212.411   7.2405  206.939   8.8315  223.630   12.646  143.608   3.0780  149.072   4.2491 0.000000 0.000000 
1 1 1    0   40    6 o   29.478   6.7721   11.416   3.9876   6.1043   5.5158   17.232   5.7714   20.154   10.541   38.803   8.5043 0.000000 0.000000 
1 1 1    0   40    7 o   43.842   6.0706   20.173   4.5539   17.297   5.5496   26.101   7.9677   39.198   7.9981   48.486   9.1344 0.000000 0.000000 
1 1 1    0   40    8 o  132.069   2.6959  174.008   6.7931  170.697   8.4092  180.226   11.525  130.378   3.2293  133.760   4.3179 0.000000 0.000000 
1 1 1    0   40    9 o   13.542   6.0934   0.7977   3.5127   1.7612   5.1454  -0.0433   4.8072   14.558   9.0472   12.526   8.1649 0.000000 0.000000 
1 1 1    0   40   10 o   78.640   3.3834   63.011   5.0224   62.380   8.4940   63.350   6.2278   78.130   5.4904   79.150   3.9552 0.000000 0.000000 
1 1 1    0   40   11 o   99.371   3.1125  100.920   5.8473  103.551   7.2719   96.108   9.8355  101.409   3.5953   97.333   5.0818 0.000000 0.000000 
1 1 1    0   40   12 o   71.474   3.8264   52.322   4.6486   52.321   5.3632   52.327   9.3212   71.916   3.7504   71.032   6.6708 0.000000 0.000000 
1 1 1    0   40   13 o   13.233   8.4184   0.8604   4.7431   0.8604   4.7431   0.8604   4.7431   13.233   8.4184   13.233   8.4184 0.000000 0.000000 
1 1 1    0   40   14 f   68.112   3.6519   46.847   4.4870   45.899   5.3308   49.152   8.3108   67.253   3.9925   68.971   6.1161 0.000000 0.000000 
1 1 1    0   40   15 o   15.720   6.8003   2.4196   4.0010   4.0378   4.6230  -2.4091   7.9858   16.801   9.3701   14.640   9.8577 0.000000 0.000000 
1 1 1    0   40   16 o  161.610   2.6263  265.904   8.0955  273.972   10.139  251.717   13.446  165.189   3.0714  158.031   4.2610 0.000000 0.000000 
1 1 1    0   40   17 o  136.939   2.5760  193.243   6.2792  198.993   7.4302  178.878   11.745  140.815   2.6404  133.063   4.4239 0.000000 0.000000 
1 1 1    0   40   18 o  143.942   2.5196  214.039   6.4378  220.925   7.6093  196.697   12.075  148.370   2.5660  139.514   4.3369 0.000000 0.000000 
1 1 1    0   40   19 o   17.999   7.1007   1.7723   3.6774  -1.1967   4.2967   9.9039   7.1107   10.843   7.2792   25.156   12.194 0.000000 0.000000 
1 1 1    0   40   20 o   31.531   7.4458   13.080   3.9089   13.019   4.5656   13.246   7.5651   33.278   7.9092   29.785   12.617 0.000000 0.000000 
1 1 1    0   40   21 o   12.446   5.9477  -0.9833   3.6290  -0.4261   4.1703  -2.7214   7.3653   11.242   7.4352   13.651   9.2854 0.000000 0.000000 
1 1 1    0   40   22 o   20.950   7.4342   6.7621   3.6076   7.1186   4.1041   5.5506   7.5666   22.064   9.2872   19.836   11.611 0.000000 0.000000 
1 1 1    0   40   23 o   39.744   5.3275   16.907   4.1158   16.907   4.1158   16.907   4.1158   39.744   5.3275   39.744   5.3275 0.000000 0.000000 
1 1 1    0   40   24 o   37.686   7.3069   16.589   3.8546   15.993   4.2586   19.291   9.0660   38.813   5.7113   36.560   13.451 0.000000 0.000000 
1 1 1    0   40   25 o   42.585   6.2957   21.311   3.8086   21.475   4.3239   20.742   8.0449   45.187   4.8848   39.983   11.605 0.000000 0.000000 
1 1 1    0   40   26 o   18.046   7.2497   1.5458   3.6602  -1.1721   4.1610   10.840   7.6948   10.549   7.1069   25.542   12.638 0.000000 0.000000 
1 1 1    0   40   27 o   12.988   6.0602   0.3142   3.5694   1.6074   3.9733  -5.0942   8.1256   12.844   7.9657   13.133   9.1350 0.000000 0.000000 
1 1 1    0   40   28 o   11.898   5.8901  -2.9213   3.5635  -3.5362   3.9916  -0.5076   7.9086   8.7839   6.1901   15.012   10.023 0.000000 0.000000 
1 1 1    0   40   29 o   32.900   8.1225   13.219   4.2454   11.060   4.8311   20.539   8.8958   28.429   9.5433   37.372   13.146 0.000000 0.000000 
1 1 1    0   40   30 o   24.275   13.000   10.635   8.5436   10.635   8.5436   10.635   8.5436   24.275   13.000   24.275   13.000 0.000000 0.000000 
1 1 1    0   40   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   40   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   40   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   40   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   40   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   40   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   41    1 o   17.071   6.7167   3.2272   3.7193  -0.4390   5.2531   6.9123   5.2667   12.777   8.4106   21.365   10.475 0.000000 0.000000 
1 1 1    0   41    2 o   15.614   6.9969   1.6334   4.3686  -1.1767   8.2724   2.7202   5.1444   15.658   10.399   15.570   9.3637 0.000000 0.000000 
1 1 1    0   41    3 o   28.826   8.5484   11.734   5.5859   5.9307   7.8127   17.804   7.9894   20.781   11.955   36.872   12.222 0.000000 0.000000 
1 1 1    0   41    4 o  109.214   2.4289  119.931   5.2926  116.196   7.4162  123.809   7.5554  107.472   3.4582  110.956   3.4118 0.000000 0.000000 
1 1 1    0   41    5 o   82.817   2.8373   69.004   4.6623   76.535   6.8488   62.499   6.3649   87.051   3.9513   78.584   4.0729 0.000000 0.000000 
1 1 1    0   41    6 o  126.477   3.1731  161.533   7.9954  166.864   11.179  155.951   11.440  128.655   4.3556  124.299   4.6156 0.000000 0.000000 
1 1 1    0   41    7 o   48.567   4.7685   25.294   4.1402   18.340   5.6947   33.093   6.0300   40.574   7.8453   56.560   5.4227 0.000000 0.000000 
1 1 1    0   41    8 o  204.178   2.2181  418.355   9.0477  413.874   12.975  422.596   12.623  203.100   3.1960  205.256   3.0765 0.000000 0.000000 
1 1 1    0   41    9 o   13.871   6.3854   0.0888   4.1149  -1.9467   6.8917   1.2165   5.1296   13.727   9.2168   14.015   8.8399 0.000000 0.000000 
1 1 1    0   41   10 o  185.847   2.6129  349.709   9.3244  356.985   11.739  337.269   15.349  188.619   3.1137  183.074   4.1969 0.000000 0.000000 
1 1 1    0   41   11 o   50.592   5.8207   28.774   4.9373   30.581   6.1262   25.424   8.3400   54.157   5.7719   47.026   10.110 0.000000 0.000000 
1 1 1    0   41   12 o   13.401   8.3933   1.3128   4.5259   1.3128   4.5259   1.3128   4.5259   13.401   8.3933   13.401   8.3933 0.000000 0.000000 
1 1 1    0   41   13 o   15.123   6.6632   1.9985   3.8158   2.6688   4.5484   0.4059   7.0113   14.932   8.8834   15.315   9.9338 0.000000 0.000000 
1 1 1    0   41   14 o   98.412   2.8765   98.161   5.0905   98.509   6.0308   97.299   9.4937   98.949   3.0538   97.875   4.8757 0.000000 0.000000 
1 1 1    0   41   15 f  110.923   2.7132  125.466   5.4279  127.250   6.4552  121.161   10.028  112.513   2.8728  109.333   4.6037 0.000000 0.000000 
1 1 1    0   41   16 o   76.097   3.5906   61.635   4.6496   64.155   5.4245   54.654   9.0276   79.679   3.4175   72.516   6.3160 0.000000 0.000000 
1 1 1    0   41   17 o   17.429   7.3517   3.3642   3.9008   2.6219   4.5097   5.5699   7.7736   14.759   8.8162   20.099   11.767 0.000000 0.000000 
1 1 1    0   41   18 o   46.726   5.4195   22.600   3.9773   21.345   4.5446   26.707   8.2206   45.066   5.1578   48.386   9.5331 0.000000 0.000000 
1 1 1    0   41   19 o   24.878   7.2515   9.6600   3.7346   10.751   4.2210   5.7288   8.0142   29.494   8.2761   20.261   11.910 0.000000 0.000000 
1 1 1    0   41   20 o   89.679   3.3355   80.104   5.2368   77.991   6.0714   86.242   10.349   87.819   3.4685   91.539   5.6984 0.000000 0.000000 
1 1 1    0   41   21 o   13.480   5.7381   0.4145   3.5144   4.6103   4.0495 -12.3887   7.0738   17.242   9.0284   9.7184   7.0846 0.000000 0.000000 
1 1 1    0   41   22 o   84.476   3.0419   72.094   5.1247   72.094   5.1247   72.094   5.1247   84.476   3.0419   84.476   3.0419 0.000000 0.000000 
1 1 1    0   41   23 o   12.287   5.9919  -2.7548   3.4216  -3.9210   3.8542   1.5822   7.4327   8.4108   5.9638   16.164   10.394 0.000000 0.000000 
1 1 1    0   41   24 o   14.006   6.4621  -0.3127   3.4738  -1.6428   3.9486   4.2421   7.3069   9.9050   6.7601   18.106   11.015 0.000000 0.000000 
1 1 1    0   41   25 o   29.586   7.5932   11.153   3.6475   10.134   4.1533   14.590   7.6263   28.130   8.4824   31.042   12.597 0.000000 0.000000 
1 1 1    0   41   26 o   14.441   6.5142   1.7325   3.5470   1.9199   4.0307   1.0892   7.4681   13.215   8.1078   15.667   10.198 0.000000 0.000000 
1 1 1    0   41   27 o   18.934   7.6820   3.5828   3.6226   2.0099   3.9993   10.773   8.5506   13.220   8.0937   24.648   13.059 0.000000 0.000000 
1 1 1    0   41   28 o   30.885   9.4880   15.886   6.1164   14.236   8.9471   17.334   8.3805   28.435   13.690   33.335   13.141 0.000000 0.000000 
1 1 1    0   41   29 o   25.424   12.690   11.392   7.7843   11.392   7.7843   11.392   7.7843   25.424   12.690   25.424   12.690 0.000000 0.000000 
1 1 1    0   41   30 o   22.941   12.607   9.7218   8.2040   9.7218   8.2040   9.7218   8.2040   22.941   12.607   22.941   12.607 0.000000 0.000000 
1 1 1    0   41   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   41   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   41   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   41   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   41   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   42    0 o   80.156   4.3126   67.542   6.6090   51.732   9.6793   81.351   9.0459   70.696   6.9695   89.615   5.0813 0.000000 0.000000 
1 1 1    0   42    1 o   79.673   2.7415   63.984   4.3344   70.874   6.3069   57.817   5.9667   83.776   3.7807   75.571   3.9709 0.000000 0.000000 
1 1 1    0   42    2 o   14.776   6.4539   1.4933   3.8128   3.7963   5.2460  -1.0853   5.5511   16.880   9.7622   12.671   8.4444 0.000000 0.000000 
1 1 1    0   42    3 o   62.898   4.3234   42.050   5.0202   37.923   8.4135   44.332   6.2558   59.932   7.1921   65.865   4.8000 0.000000 0.000000 
1 1 1    0   42    4 o  116.325   2.3438  135.994   5.4403  134.502   7.5593  137.597   7.8357  115.669   3.2734  116.980   3.3552 0.000000 0.000000 
1 1 1    0   42    5 o  208.309   2.2404  435.435   9.3225  435.231   13.439  435.624   12.943  208.248   3.2283  208.369   3.1074 0.000000 0.000000 
1 1 1    0   42    6 f  126.063   2.2834  159.408   5.7314  163.292   8.4826  156.146   7.7744  127.456   3.3327  124.670   3.1223 0.000000 0.000000 
1 1 1    0   42    7 o  126.567   2.8448  161.594   6.7935  161.940   8.3545  160.920   11.672  126.927   3.2960  126.207   4.6376 0.000000 0.000000 
1 1 1    0   42    8 o   15.804   7.3023  -0.2320   5.5377   1.5969   7.7974  -2.0931   7.8660   16.937   10.784   14.671   9.8493 0.000000 0.000000 
1 1 1    0   42    9 o   18.470   6.6347   4.1726   3.6125   8.5912   5.0697  -0.3850   5.1489   24.296   10.333   12.645   8.3246 0.000000 0.000000 
1 1 1    0   42   10 o   20.776   6.2763   2.4892   3.8555   13.356   5.9606  -5.3280   5.0555   31.944   10.541   9.6071   6.8162 0.000000 0.000000 
1 1 1    0   42   11 o  100.355   3.5389  101.557   7.0837  101.557   7.0837  101.557   7.0837  100.355   3.5389  100.355   3.5389 0.000000 0.000000 
1 1 1    0   42   12 o   68.880   4.0060   54.218   4.5256   60.116   5.3344   39.069   8.5489   77.113   3.4739   60.647   7.2196 0.000000 0.000000 
1 1 1    0   42   13 o   45.217   5.7238   22.396   4.0944   21.991   4.7931   23.491   7.8754   45.702   5.3689   44.732   10.111 0.000000 0.000000 
1 1 1    0   42   14 o   46.782   6.0485   25.412   4.1207   26.284   4.7504   22.765   8.2821   50.344   4.7986   43.219   11.105 0.000000 0.000000 
1 1 1    0   42   15 o   58.719   4.1305   37.153   4.2969   38.922   5.1786   33.245   7.6986   61.702   4.2369   55.736   7.0918 0.000000 0.000000 
1 1 1    0   42   16 o   55.056   4.6881   33.626   4.2026   35.507   4.9419   28.711   7.9876   58.873   4.2413   51.240   8.3620 0.000000 0.000000 
1 1 1    0   42   17 o   16.688   6.9612   2.5365   3.6617   0.6841   4.3887   6.7800   6.6426   12.495   8.0187   20.880   11.381 0.000000 0.000000 
1 1 1    0   42   18 o   93.101   2.9129   89.858   4.7946   92.178   5.6591   83.955   9.0254   95.631   2.9651   90.571   5.0148 0.000000 0.000000 
1 1 1    0   42   19 o   19.315   7.1813   2.9124   3.9753  -1.2690   4.8490   11.483   6.9423   11.461   7.7061   27.169   12.120 0.000000 0.000000 
1 1 1    0   42   20 o   74.437   3.4470   60.420   4.2643   63.845   4.9484   50.537   8.4054   79.454   3.1245   69.420   6.1454 0.000000 0.000000 
1 1 1    0   42   21 o   41.493   5.3967   18.424   4.3578   18.424   4.3578   18.424   4.3578   41.493   5.3967   41.493   5.3967 0.000000 0.000000 
1 1 1    0   42   22 o   29.751   7.4588   12.592   3.6806   12.841   4.0823   11.510   8.5096   33.438   6.9136   26.065   13.219 0.000000 0.000000 
1 1 1    0   42   23 o   94.749   2.9672   89.743   4.6721   88.305   5.2929   94.820   9.9426   93.548   2.8347   95.949   5.2136 0.000000 0.000000 
1 1 1    0   42   24 o   70.121   3.5203   45.950   4.1062   42.164   4.6046   60.651   9.0744   64.267   3.6062   75.976   6.0469 0.000000 0.000000 
1 1 1    0   42   25 o   26.989   8.1665   7.8233   3.7758   5.3439   4.1621   19.349   8.9738   18.214   9.2431   35.765   13.466 0.000000 0.000000 
1 1 1    0   42   26 o   72.645   4.9553   57.405   6.9764   47.799   9.8339   67.138   9.8986   65.814   7.6463   79.476   6.3052 0.000000 0.000000 
1 1 1    0   42   27 o   17.625   7.9014   3.0627   5.9550   5.8823   8.4136   0.2323   8.4297   19.579   11.868   15.672   10.435 0.000000 0.000000 
1 1 1    0   42   28 o   17.690   11.156   3.8416   8.1659   3.8416   8.1659   3.8416   8.1659   17.690   11.156   17.690   11.156 0.000000 0.000000 
1 1 1    0   42   29 o   27.106   13.206   13.421   8.3499   13.421   8.3499   13.421   8.3499   27.106   13.206   27.106   13.206 0.000000 0.000000 
1 1 1    0   42   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   42   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   42   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   42   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   42   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   43    1 o   19.673   7.1056   5.6154   3.5591   7.8104   5.3805   3.9078   4.7457   22.698   10.648   16.648   9.4111 0.000000 0.000000 
1 1 1    0   43    2 o   38.316   5.7948   16.700   3.8841   19.451   5.6572   14.247   5.3424   42.232   7.2941   34.400   9.0065 0.000000 0.000000 
1 1 1    0   43    3 o   16.433   6.7023   3.1240   3.7302   0.2470   5.3988   5.7521   5.1600   13.425   8.7114   19.440   10.188 0.000000 0.000000 
1 1 1    0   43    4 o   91.415   3.5488   87.111   5.6557   80.699   10.803   89.532   6.6381   88.616   6.1554   94.215   3.5337 0.000000 0.000000 
1 1 1    0   43    5 f   27.076   8.2993   9.7978   4.3890   14.553   7.9030   7.6771   5.2777   31.676   12.818   22.476   10.546 0.000000 0.000000 
1 1 1    0   43    6 o   64.887   3.2763   43.084   4.2064   43.112   6.0375   43.058   5.8637   64.885   4.7019   64.888   4.5639 0.000000 0.000000 
1 1 1    0   43    7 f   24.137   7.9593   8.9160   4.2157   8.1131   7.3070   9.3166   5.1612   22.825   12.078   25.450   10.369 0.000000 0.000000 
1 1 1    0   43    8 f   11.736   5.6079  -2.4452   3.7130   0.7267   5.4169  -5.2563   5.0995   13.792   8.8708   9.6805   6.8631 0.000000 0.000000 
1 1 1    0   43    9 o   37.215   8.2098   16.020   5.3383   16.020   5.3383   16.020   5.3383   37.215   8.2098   37.215   8.2098 0.000000 0.000000 
1 1 1    0   43   10 o   35.426   7.7511   16.944   4.8283   18.764   6.0897   13.864   7.9231   40.394   8.5764   30.458   12.914 0.000000 0.000000 
1 1 1    0   43   11 o  113.251   3.1547  130.051   7.1188  133.721   10.053  126.360   10.082  114.885   4.3894  111.616   4.5324 0.000000 0.000000 
1 1 1    0   43   12 o   57.254   3.9783   31.973   3.9510   29.679   4.5484   39.025   7.9751   53.742   4.2849   60.766   6.7043 0.000000 0.000000 
1 1 1    0   43   13 o   48.462   5.2451   23.632   3.9640   22.118   4.4747   29.152   8.5438   45.965   4.9697   50.959   9.2384 0.000000 0.000000 
1 1 1    0   43   14 o   18.613   6.8579   5.1749   3.9291   7.8328   4.5740  -2.3079   7.6746   23.055   9.8161   14.171   9.5795 0.000000 0.000000 
1 1 1    0   43   15 o   52.329   4.4512   28.271   4.5938   28.271   4.5938   28.271   4.5938   52.329   4.4512   52.329   4.4512 0.000000 0.000000 
1 1 1    0   43   16 o   94.348   3.0166   90.459   5.0056   90.311   5.8479   90.865   9.6815   94.591   3.0985   94.106   5.1769 0.000000 0.000000 
1 1 1    0   43   17 o   13.688   6.1198   1.1686   3.5975   3.1066   4.1287  -4.9423   7.3316   14.928   8.6484   12.449   8.6612 0.000000 0.000000 
1 1 1    0   43   18 o   15.711   6.9868   1.9988   4.1330   1.3385   4.9557   3.5072   7.4901   13.687   8.6583   17.736   10.968 0.000000 0.000000 
1 1 1    0   43   19 o   18.336   7.4041   4.5184   3.5702   3.9918   4.0179   6.4944   7.7829   16.141   8.8361   20.531   11.883 0.000000 0.000000 
1 1 1    0   43   20 o  112.514   2.7085  127.566   6.0869  127.566   6.0869  127.566   6.0869  112.514   2.7085  112.514   2.7085 0.000000 0.000000 
1 1 1    0   43   21 o   17.596   7.0567   4.6032   3.4968   4.9919   3.9496   3.1938   7.5212   17.807   9.0113   17.385   10.862 0.000000 0.000000 
1 1 1    0   43   22 o   46.542   5.1201   21.478   3.7139   19.604   4.1696   28.671   8.1694   42.995   4.9616   50.089   8.9578 0.000000 0.000000 
1 1 1    0   43   23 o   66.421   4.1881   43.038   4.2320   41.047   4.6477   52.701   10.237   63.313   3.6967   69.530   7.5163 0.000000 0.000000 
1 1 1    0   43   24 o   23.173   7.2601   7.9570   3.0475   7.9644   3.2677   7.9077   8.4451   24.855   7.5467   21.490   12.405 0.000000 0.000000 
1 1 1    0   43   25 o   61.062   6.3394   43.105   6.6797   30.113   9.3045   56.921   9.5953   49.390   10.762   72.734   6.7028 0.000000 0.000000 
1 1 1    0   43   26 o   13.168   6.5512  -6.6839   6.1134 -10.9042   8.2140  -1.4432   9.1534   11.038   7.9880   15.298   10.386 0.000000 0.000000 
1 1 1    0   43   27 o   14.260   9.8045  -2.4718   8.6368  -2.4718   8.6368  -2.4718   8.6368   14.260   9.8045   14.260   9.8045 0.000000 0.000000 
1 1 1    0   43   28 o   16.940   11.182   2.1578   9.3728   2.1578   9.3728   2.1578   9.3728   16.940   11.182   16.940   11.182 0.000000 0.000000 
1 1 1    0   43   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   43   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   43   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   43   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   44    0 o   53.599   5.5991   31.075   5.4426   29.479   8.6638   32.116   6.9952   51.879   9.1382   55.320   6.4725 0.000000 0.000000 
1 1 1    0   44    1 o   41.174   4.9773   18.232   3.7422   21.373   5.6464   15.772   4.9973   45.036   6.4815   37.313   7.5553 0.000000 0.000000 
1 1 1    0   44    2 o   98.454   2.5362   97.681   4.9667  107.829   7.1856   88.396   6.8728  103.387   3.4838   93.521   3.6869 0.000000 0.000000 
1 1 1    0   44    3 o   20.096   7.3556   6.2434   3.7808   5.7429   5.3538   6.7413   5.3400   19.350   10.311   20.842   10.493 0.000000 0.000000 
1 1 1    0   44    4 o   64.265   3.2487   42.312   4.1321   43.207   5.8735   41.434   5.8144   64.957   4.5665   63.572   4.6220 0.000000 0.000000 
1 1 1    0   44    5 o   32.814   7.3292   14.865   4.3145   11.305   7.1717   16.884   5.4012   27.148   12.317   38.481   7.9467 0.000000 0.000000 
1 1 1    0   44    6 o   18.338   7.5643   4.2536   4.1978   6.1085   7.6147   3.4438   5.0314   20.527   11.805   16.149   9.4613 0.000000 0.000000 
1 1 1    0   44    7 o  101.571   3.3851  105.413   5.9779  104.067   11.705  105.888   6.9531  100.693   5.8535  102.449   3.4016 0.000000 0.000000 
1 1 1    0   44    8 o   16.815   7.0713  -0.0540   4.4928  -5.5220   5.7447   8.5572   7.2092   10.410   7.3582   23.220   12.078 0.000000 0.000000 
1 1 1    0   44    9 o   87.393   2.6754   77.072   4.6482   83.271   6.8175   71.687   6.3540   90.686   3.7730   84.101   3.7942 0.000000 0.000000 
1 1 1    0   44   10 o   14.839   6.5157   1.9274   3.7476   2.9693   5.7084   1.1382   4.9682   16.078   9.7602   13.600   8.6346 0.000000 0.000000 
1 1 1    0   44   11 o   23.632   7.9023   7.7897   4.4023   4.4595   5.6508   12.932   7.0218   17.669   10.167   29.596   12.101 0.000000 0.000000 
1 1 1    0   44   12 o   52.978   4.8894   31.872   4.4117   36.244   5.5708   24.518   7.2251   59.251   4.7610   46.705   8.5415 0.000000 0.000000 
1 1 1    0   44   13 o   69.393   3.5004   47.815   4.6734   42.410   5.8360   57.478   7.8030   64.199   4.5924   74.588   5.2841 0.000000 0.000000 
1 1 1    0   44   14 o   39.910   6.6417   20.026   4.1025   21.223   4.8729   17.114   7.6022   44.585   5.6091   35.235   12.041 0.000000 0.000000 
1 1 1    0   44   15 o   53.766   4.7137   30.822   4.0872   30.877   4.6948   30.652   8.3071   54.714   4.3440   52.818   8.3669 0.000000 0.000000 
1 1 1    0   44   16 o   15.264   6.7650   2.2896   3.5733   2.4082   4.0218   1.8449   7.7859   13.905   8.3170   16.622   10.672 0.000000 0.000000 
1 1 1    0   44   17 o   18.735   7.4592   5.4082   4.0422   5.7720   4.8055   4.5282   7.4745   19.007   9.8673   18.463   11.189 0.000000 0.000000 
1 1 1    0   44   18 o   56.116   3.7027   34.983   3.7846   41.047   4.8754   25.787   6.0036   63.347   3.8783   48.886   6.3086 0.000000 0.000000 
1 1 1    0   44   19 o   30.811   7.8084   11.491   4.1547   11.491   4.1547   11.491   4.1547   30.811   7.8084   30.811   7.8084 0.000000 0.000000 
1 1 1    0   44   20 o   77.508   3.4133   62.928   4.4017   63.732   5.0414   60.349   9.0286   79.270   3.1911   75.745   6.0348 0.000000 0.000000 
1 1 1    0   44   21 o   26.668   8.3315   8.4079   3.8047   6.4274   4.1949   17.593   9.0335   20.178   9.4057   33.157   13.754 0.000000 0.000000 
1 1 1    0   44   22 o   19.913   7.5650   6.2177   3.6569   6.0764   4.1030   6.7634   8.0639   19.499   9.2832   20.327   11.947 0.000000 0.000000 
1 1 1    0   44   23 o   14.983   7.0841  -2.3609   5.7924   4.3642   8.4131  -8.4218   7.9868   18.375   11.483   11.592   8.2988 0.000000 0.000000 
1 1 1    0   44   24 o   20.108   8.5354   6.5708   6.0302   6.7165   8.1549   6.3950   8.9574   20.139   11.934   20.078   12.206 0.000000 0.000000 
1 1 1    0   44   25 o   39.768   8.7444   22.772   6.2663   17.914   8.7978   27.775   8.9273   32.961   13.557   46.574   11.049 0.000000 0.000000 
1 1 1    0   44   26 o   24.733   13.014   11.668   8.4466   11.668   8.4466   11.668   8.4466   24.733   13.014   24.733   13.014 0.000000 0.000000 
1 1 1    0   44   27 o   16.237   10.631   2.2055   8.2582   2.2055   8.2582   2.2055   8.2582   16.237   10.631   16.237   10.631 0.000000 0.000000 
1 1 1    0   44   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   44   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   44   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   44   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   45    1 o   68.501   3.0082   47.890   4.0875   46.961   5.7046   48.869   5.8598   67.816   4.2401   69.186   4.2684 0.000000 0.000000 
1 1 1    0   45    2 o   19.350   7.1927   5.7565   3.6925   4.6453   5.2014   6.8854   5.2428   17.704   9.9127   20.996   10.425 0.000000 0.000000 
1 1 1    0   45    3 o  120.961   2.3214  147.389   5.6026  139.526   7.8235  155.665   8.0271  117.631   3.3313  124.292   3.2340 0.000000 0.000000 
1 1 1    0   45    4 o   52.745   4.3935   29.426   4.3658   28.091   7.1890   30.207   5.4951   51.643   7.0894   53.847   5.1915 0.000000 0.000000 
1 1 1    0   45    5 o   80.005   2.8052   65.365   4.4371   61.139   6.5053   69.041   6.0675   77.473   4.2249   82.537   3.6915 0.000000 0.000000 
1 1 1    0   45    6 o   19.318   6.3832   4.3432   3.5436   10.166   5.0556  -1.2807   4.9684   26.984   10.088   11.652   7.8239 0.000000 0.000000 
1 1 1    0   45    7 o   13.963   6.4974  -0.1523   4.3362  -0.7239   5.6038   0.7007   6.8456   12.804   8.5208   15.122   9.8112 0.000000 0.000000 
1 1 1    0   45    8 o   47.031   6.7156   28.582   4.6894   19.384   8.2991   32.896   5.6838   37.855   12.410   56.207   5.1367 0.000000 0.000000 
1 1 1    0   45    9 o   15.113   6.4049   2.7907   3.3975   2.0920   4.6871   3.5643   4.9318   14.163   8.7167   16.064   9.3867 0.000000 0.000000 
1 1 1    0   45   10 o   26.597   6.9167   9.4732   3.6769   14.635   5.6996   5.7937   4.8122   34.043   9.6732   19.151   9.8891 0.000000 0.000000 
1 1 1    0   45   11 o   30.356   7.7297   13.263   4.3692   14.465   5.5300   11.265   7.1275   34.039   9.4048   26.674   12.270 0.000000 0.000000 
1 1 1    0   45   12 o  132.011   2.5478  170.629   5.9833  164.236   6.9614  188.705   11.706  127.735   2.7277  136.288   4.3041 0.000000 0.000000 
1 1 1    0   45   13 o   89.145   2.8765   80.015   4.5994   78.791   5.4195   83.167   8.6960   88.285   3.0775   90.004   4.8608 0.000000 0.000000 
1 1 1    0   45   14 o   86.614   2.9103   74.853   4.4547   72.910   5.1895   80.296   8.6841   84.899   3.0650   88.330   4.9483 0.000000 0.000000 
1 1 1    0   45   15 o   37.444   6.8366   19.243   4.3989   23.779   5.6382   12.187   7.0323   46.928   6.1766   27.961   12.199 0.000000 0.000000 
1 1 1    0   45   16 o  112.839   3.1896  129.956   7.1465  129.536   9.6938  130.455   10.577  112.738   4.3130  112.939   4.7003 0.000000 0.000000 
1 1 1    0   45   17 o   15.035   6.7284   2.0058   4.0294   2.2373   4.8961   1.5199   7.0932   14.386   8.8818   15.683   10.109 0.000000 0.000000 
1 1 1    0   45   18 o   7.5977   5.4550  -4.4262   3.5195  -4.4262   3.5195  -4.4262   3.5195   7.5977   5.4550   7.5977   5.4550 0.000000 0.000000 
1 1 1    0   45   19 o   25.092   7.2866   10.348   3.7384   11.227   4.0807   5.7554   9.3254   30.218   7.8283   19.967   12.292 0.000000 0.000000 
1 1 1    0   45   20 o   25.021   8.9437   8.7455   4.0760   8.7455   4.0760   8.7455   4.0760   25.021   8.9437   25.021   8.9437 0.000000 0.000000 
1 1 1    0   45   21 o   87.562   4.3056   81.116   7.4569   79.138   10.719   82.971   10.380   86.370   6.2714   88.755   5.9010 0.000000 0.000000 
1 1 1    0   45   22 o   14.795   7.0048  -1.3722   5.6394   3.1953   8.0914  -5.6865   7.8640   17.224   10.975   12.366   8.7069 0.000000 0.000000 
1 1 1    0   45   23 o   84.800   4.3837   76.814   7.3405   76.771   10.708   76.853   10.082   84.598   6.4017   85.002   5.9904 0.000000 0.000000 
1 1 1    0   45   24 f   17.548   7.6602   2.9069   5.5076  -2.3252   7.5362   8.9050   8.0690   13.297   9.1467   21.798   12.290 0.000000 0.000000 
1 1 1    0   45   25 o   25.332   13.473   12.708   9.1267   12.708   9.1267   12.708   9.1267   25.332   13.473   25.332   13.473 0.000000 0.000000 
1 1 1    0   45   26 o   44.399   11.726   26.755   8.9744   26.755   8.9744   26.755   8.9744   44.399   11.726   44.399   11.726 0.000000 0.000000 
1 1 1    0   45   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   45   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   45   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   46    0 o   71.701   4.4634   54.113   6.1897   45.313   9.0195   61.946   8.5097   65.685   7.0067   77.718   5.5311 0.000000 0.000000 
1 1 1    0   46    1 o   19.759   7.1761   6.1519   3.6253   7.2478   5.0822   5.0166   5.1728   21.467   10.319   18.051   9.9747 0.000000 0.000000 
1 1 1    0   46    2 o   28.113   7.1153   10.928   3.6458   11.229   5.0235   10.594   5.2994   28.925   9.7421   27.301   10.373 0.000000 0.000000 
1 1 1    0   46    3 o   45.583   5.2420   23.071   4.2658   22.638   6.8465   23.345   5.4538   44.516   8.5940   46.651   6.0049 0.000000 0.000000 
1 1 1    0   46    4 o   60.328   3.2862   37.542   3.9163   35.929   5.4627   39.247   5.6175   58.955   4.6911   61.701   4.6032 0.000000 0.000000 
1 1 1    0   46    5 o   64.379   3.4076   43.145   4.2942   39.263   6.3259   46.463   5.8480   61.452   5.2194   67.307   4.3824 0.000000 0.000000 
1 1 1    0   46    6 o   69.656   3.7431   48.861   4.9057   45.899   5.9977   54.848   8.5271   66.832   4.5294   72.480   5.9606 0.000000 0.000000 
1 1 1    0   46    7 o   75.340   2.8500   57.891   4.2664   55.554   5.9969   60.286   6.0709   73.766   4.0913   76.915   3.9689 0.000000 0.000000 
1 1 1    0   46    8 o   14.449   6.3469   1.9952   3.6046   1.1976   5.1173   2.7807   5.0783   13.685   8.7240   15.212   9.2207 0.000000 0.000000 
1 1 1    0   46    9 o   96.125   3.1586   92.352   5.4685   99.446   10.351   89.605   6.4407   98.216   5.3020   94.033   3.4347 0.000000 0.000000 
1 1 1    0   46   10 o   29.130   7.2238   12.536   3.9309   9.5621   7.0022   13.904   4.7500   24.062   12.031   34.198   7.9986 0.000000 0.000000 
1 1 1    0   46   11 o   27.254   7.0229   8.8240   4.2361   2.9164   5.3178   19.082   7.0075   15.510   9.4175   38.998   10.421 0.000000 0.000000 
1 1 1    0   46   12 o   84.367   3.0460   67.014   4.6140   60.293   5.3532   86.437   9.1001   77.049   3.4893   91.686   4.9938 0.000000 0.000000 
1 1 1    0   46   13 o   23.356   7.6346   7.1285   3.5985   5.1429   4.1916   12.693   7.0169   18.019   9.2461   28.693   12.151 0.000000 0.000000 
1 1 1    0   46   14 o   68.950   3.4906   48.053   4.1445   46.800   4.7805   51.845   8.3158   67.754   3.5484   70.145   6.0122 0.000000 0.000000 
1 1 1    0   46   15 o   11.324   5.5445  -2.6244   3.8063  -1.8028   4.5454  -4.5528   6.9636   10.590   7.2353   12.057   8.4033 0.000000 0.000000 
1 1 1    0   46   16 o   78.900   3.3002   62.806   4.4220   61.405   5.0613   67.324   9.0897   77.717   3.2687   80.083   5.7342 0.000000 0.000000 
1 1 1    0   46   17 f   19.834   9.0020   6.1374   3.8308   6.1374   3.8308   6.1374   3.8308   19.834   9.0020   19.834   9.0020 0.000000 0.000000 
1 1 1    0   46   18 o   20.292   8.0280   5.9507   4.4403   4.1843   5.2694   10.277   8.2465   16.623   9.7074   23.961   12.789 0.000000 0.000000 
1 1 1    0   46   19 o   11.725   8.3465  -7.2610   7.7621  -7.2610   7.7621  -7.2610   7.7621   11.725   8.3465   11.725   8.3465 0.000000 0.000000 
1 1 1    0   46   20 o   88.475   4.2845   83.156   7.4927   80.761   10.841   85.346   10.368   87.039   6.2934   89.911   5.8155 0.000000 0.000000 
1 1 1    0   46   21 o   13.467   6.6065  -4.1468   5.7951  -7.3981   7.8641  -0.2832   8.5727   11.670   8.3282   15.264   10.258 0.000000 0.000000 
1 1 1    0   46   22 o   17.380   7.7968   3.8808   5.7016   3.0750   7.9355   4.7408   8.1973   16.706   10.742   18.054   11.303 0.000000 0.000000 
1 1 1    0   46   23 o   27.913   13.440   14.543   8.6247   14.543   8.6247   14.543   8.6247   27.913   13.440   27.913   13.440 0.000000 0.000000 
1 1 1    0   46   24 o   41.198   13.192   25.279   9.5521   25.279   9.5521   25.279   9.5521   41.198   13.192   41.198   13.192 0.000000 0.000000 
1 1 1    0   46   25 o   21.650   12.474   9.1618   8.5206   9.1618   8.5206   9.1618   8.5206   21.650   12.474   21.650   12.474 0.000000 0.000000 
1 1 1    0   46   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   46   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   47    1 o   20.375   6.6025   5.3228   3.7236  -0.3104   5.2180   11.168   5.3155   12.536   8.3007   28.214   10.270 0.000000 0.000000 
1 1 1    0   47    2 o   35.273   6.9533   17.569   4.4226   10.761   7.3176   21.488   5.5512   25.596   12.374   44.949   6.3463 0.000000 0.000000 
1 1 1    0   47    3 o   14.647   6.3911   2.1949   3.5818   1.3924   4.8788   3.1333   5.2753   13.588   8.5936   15.705   9.4622 0.000000 0.000000 
1 1 1    0   47    4 o   92.343   2.5944   86.379   4.7658   83.401   6.5014   89.838   7.0066   90.645   3.5985   94.040   3.7382 0.000000 0.000000 
1 1 1    0   47    5 o   38.579   6.8183   20.260   4.3365   24.020   5.4124   13.518   7.2472   47.353   5.8624   29.806   12.312 0.000000 0.000000 
1 1 1    0   47    6 o   93.166   2.5953   87.627   4.8033   94.010   7.1636   82.413   6.4743   96.221   3.7347   90.112   3.6049 0.000000 0.000000 
1 1 1    0   47    7 o   12.987   5.9155   0.6058   3.4443  -0.5926   4.7789   1.9011   4.9686   11.805   7.8592   14.170   8.8434 0.000000 0.000000 
1 1 1    0   47    8 o   10.142   4.9773  -2.8208   3.2801  -2.9684   4.7644  -2.6878   4.5226   10.232   7.1063   10.053   6.9709 0.000000 0.000000 
1 1 1    0   47    9 o   25.271   7.2901   9.5000   3.6080   9.1597   5.3207   9.7896   4.9091   24.444   10.608   26.098   10.003 0.000000 0.000000 
1 1 1    0   47   10 o   61.602   3.2309   39.284   3.9220   35.206   5.4724   43.590   5.6238   58.172   4.7658   65.033   4.3638 0.000000 0.000000 
1 1 1    0   47   11 o   49.158   7.4599   30.919   6.0897   18.661   8.6666   42.873   8.5587   35.351   13.206   62.964   6.9436 0.000000 0.000000 
1 1 1    0   47   12 o   69.582   3.9163   50.787   5.1638   50.656   6.4686   51.018   8.5740   69.938   4.6669   69.226   6.2905 0.000000 0.000000 
1 1 1    0   47   13 f   12.086   5.7449  -0.4802   3.3535  -0.3518   3.9097  -0.8377   6.5230   10.744   7.1412   13.428   9.0010 0.000000 0.000000 
1 1 1    0   47   14 o   32.448   6.7271   14.931   3.5871   16.094   4.1391   11.421   7.1896   38.901   5.4563   25.995   12.298 0.000000 0.000000 
1 1 1    0   47   15 o   24.799   7.8606   8.6296   3.7189   7.0968   4.3069   13.122   7.3733   21.279   9.5464   28.319   12.491 0.000000 0.000000 
1 1 1    0   47   16 o   14.603   8.4817   3.1369   3.9878   3.1369   3.9878   3.1369   3.9878   14.603   8.4817   14.603   8.4817 0.000000 0.000000 
1 1 1    0   47   17 o   26.728   9.1132   11.275   6.2416   19.855   9.6068   5.0088   8.2105   34.825   14.139   18.630   11.502 0.000000 0.000000 
1 1 1    0   47   18 o   29.665   9.0736   14.477   5.7006   18.809   8.5042   10.941   7.6821   34.746   13.118   24.585   12.539 0.000000 0.000000 
1 1 1    0   47   19 o   50.312   7.0533   30.908   6.2978   33.926   9.0632   28.090   8.7577   53.626   9.1824   46.997   10.709 0.000000 0.000000 
1 1 1    0   47   20 o   73.203   5.0749   59.280   7.2932   56.789   10.082   62.013   10.563   71.555   7.1760   74.851   7.1779 0.000000 0.000000 
1 1 1    0   47   21 o   61.647   5.4657   43.222   6.5473   44.746   9.6872   41.940   8.8836   62.447   7.9654   60.847   7.4865 0.000000 0.000000 
1 1 1    0   47   22 o   81.516   6.2286   71.844   10.037   71.844   10.037   71.844   10.037   81.516   6.2286   81.516   6.2286 0.000000 0.000000 
1 1 1    0   47   23 o   18.739   11.526   5.9435   8.1849   5.9435   8.1849   5.9435   8.1849   18.739   11.526   18.739   11.526 0.000000 0.000000 
1 1 1    0   47   24 o   57.936   8.5313   38.937   9.4934   38.937   9.4934   38.937   9.4934   57.936   8.5313   57.936   8.5313 0.000000 0.000000 
1 1 1    0   47   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   47   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   48    0 o  123.788   4.5482  155.324   11.227  155.324   11.227  155.324   11.227  123.788   4.5482  123.788   4.5482 0.000000 0.000000 
1 1 1    0   48    1 o  185.725   2.7081  349.929   9.5929  350.649   16.175  349.539   11.914  185.462   4.3661  185.987   3.2051 0.000000 0.000000 
1 1 1    0   48    2 o   87.163   2.7261   77.442   4.7312   75.727   6.6076   79.246   6.7774   86.170   3.8506   88.157   3.8599 0.000000 0.000000 
1 1 1    0   48    3 o   77.072   2.7987   59.970   4.2615   69.234   6.4590   52.828   5.6710   82.322   3.9423   71.823   3.9734 0.000000 0.000000 
1 1 1    0   48    4 o   18.437   7.0293   1.9133   4.0841  -3.2730   5.0880   11.308   6.8480   10.456   7.2691   26.418   12.033 0.000000 0.000000 
1 1 1    0   48    5 o   44.702   4.6445   21.707   3.8128   27.080   5.7083   17.380   5.1233   50.262   5.8108   39.143   7.2471 0.000000 0.000000 
1 1 1    0   48    6 o   51.298   3.9137   28.022   3.9324   28.030   5.6073   28.014   5.5164   51.278   5.5836   51.318   5.4855 0.000000 0.000000 
1 1 1    0   48    7 o   70.717   3.0118   51.385   4.2226   54.450   6.1439   48.641   5.8133   72.735   4.2538   68.700   4.2648 0.000000 0.000000 
1 1 1    0   48    8 o   12.312   5.6649  -0.1951   3.4408  -3.3668   5.1360   2.3877   4.6347   10.433   7.2572   14.191   8.7005 0.000000 0.000000 
1 1 1    0   48    9 o   46.550   4.2440   23.348   3.7285   28.361   5.4377   18.900   5.1221   51.642   5.3686   41.459   6.5746 0.000000 0.000000 
1 1 1    0   48   10 o   16.234   6.6369   3.9303   3.4968   2.6241   5.0945   5.0939   4.8083   14.779   9.0915   17.690   9.6714 0.000000 0.000000 
1 1 1    0   48   11 o   27.628   8.3940   11.606   4.4650   10.686   5.3331   13.762   8.1645   26.813   10.462   28.443   13.129 0.000000 0.000000 
1 1 1    0   48   12 o   26.636   7.9500   9.3036   3.6736   7.7074   4.1486   15.101   7.9067   22.667   9.3069   30.605   12.892 0.000000 0.000000 
1 1 1    0   48   13 o   32.337   7.6980   15.745   4.5264   17.152   5.4467   12.605   8.1378   37.929   8.1921   26.745   13.036 0.000000 0.000000 
1 1 1    0   48   14 o   14.610   6.2737   1.2416   4.0315   5.7219   4.9681  -7.3977   6.8988   18.471   9.9073   10.749   7.6994 0.000000 0.000000 
1 1 1    0   48   15 o   38.978   13.689   23.164   9.6554   23.164   9.6554   23.164   9.6554   38.978   13.689   38.978   13.689 0.000000 0.000000 
1 1 1    0   48   16 f   37.202   8.7996   20.383   5.8216   19.994   8.7295   20.694   7.8127   35.814   13.208   38.590   11.631 0.000000 0.000000 
1 1 1    0   48   17 o   51.664   7.5218   34.270   6.6735   26.996   9.6661   40.895   9.2249   43.604   12.775   59.724   7.9438 0.000000 0.000000 
1 1 1    0   48   18 o   21.209   8.5301   8.1811   5.6959   11.163   8.1777   5.3716   7.9380   24.083   12.768   18.336   11.315 0.000000 0.000000 
1 1 1    0   48   19 o   16.049   7.3842   2.4000   5.5080   1.4995   8.1738   3.1491   7.4549   15.731   10.406   16.367   10.479 0.000000 0.000000 
1 1 1    0   48   20 o   21.743   8.5792   7.4122   6.0056   15.018   9.0482   1.4231   8.0292   27.929   13.724   15.556   10.299 0.000000 0.000000 
1 1 1    0   48   21 o   13.743   6.6867  -2.4644   5.7856  -5.4410   8.2645   0.3962   8.1020   12.520   8.8441   14.966   10.031 0.000000 0.000000 
1 1 1    0   48   22 o   31.268   14.320   18.450   9.7041   18.450   9.7041   18.450   9.7041   31.268   14.320   31.268   14.320 0.000000 0.000000 
1 1 1    0   48   23 o   11.502   8.2802  -8.1992   8.2586  -8.1992   8.2586  -8.1992   8.2586   11.502   8.2802   11.502   8.2802 0.000000 0.000000 
1 1 1    0   48   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   49    1 o   34.242   6.6869   17.689   4.5627   23.558   5.7650   7.8488   7.4648   47.169   6.1048   21.315   11.899 0.000000 0.000000 
1 1 1    0   49    2 o   69.337   3.8073   48.416   4.9202   44.547   5.9391   56.879   8.7850   65.500   4.5788   73.175   6.0841 0.000000 0.000000 
1 1 1    0   49    3 o   12.535   5.8595  -0.0217   3.6629   0.2818   5.0242  -0.3660   5.3517   12.595   8.2652   12.475   8.3080 0.000000 0.000000 
1 1 1    0   49    4 o   87.486   2.7081   78.170   4.7139   76.188   6.4927   80.381   6.8551   86.335   3.7758   88.637   3.8830 0.000000 0.000000 
1 1 1    0   49    5 o   66.989   3.1211   46.580   4.1278   50.813   5.8212   42.298   5.8541   70.216   4.1759   63.762   4.6397 0.000000 0.000000 
1 1 1    0   49    6 o   9.7290   4.8563  -4.4030   3.5075  -3.4846   5.1473  -5.1992   4.7924   10.359   7.2211   9.0995   6.4953 0.000000 0.000000 
1 1 1    0   49    7 o   11.215   5.3576  -1.3937   3.4338  -3.6698   5.2683   0.2873   4.5276   10.408   7.2699   12.022   7.8718 0.000000 0.000000 
1 1 1    0   49    8 o   49.875   4.0070   26.647   3.8920   28.048   5.8285   25.519   5.2284   50.979   5.8482   48.772   5.4794 0.000000 0.000000 
1 1 1    0   49    9 o   22.159   7.3044   8.0644   3.6203   7.2260   5.4742   8.7161   4.8266   20.631   10.571   23.687   10.083 0.000000 0.000000 
1 1 1    0   49   10 o  105.455   2.3936  113.257   5.0342  112.739   7.2280  113.744   7.0155  105.187   3.4439  105.723   3.3251 0.000000 0.000000 
1 1 1    0   49   11 o   36.386   7.7131   18.700   5.0262   22.243   6.8469   14.559   7.4018   42.798   9.1040   29.973   12.453 0.000000 0.000000 
1 1 1    0   49   12 o   78.607   3.4468   61.807   4.4469   59.677   5.0067   69.768   9.6782   76.443   3.2880   80.771   6.0589 0.000000 0.000000 
1 1 1    0   49   13 o   14.404   6.7997  -3.9926   5.5719   5.8950   7.9582 -13.5002   7.8038   18.914   11.502   9.8931   7.2566 0.000000 0.000000 
1 1 1    0   49   14 o   13.678   9.3343  -1.4534   7.5256  -1.4534   7.5256  -1.4534   7.5256   13.678   9.3343   13.678   9.3343 0.000000 0.000000 
1 1 1    0   49   15 o   19.453   8.3722   5.8440   5.9123   9.9713   9.2870   3.0313   7.6666   22.481   12.994   16.424   10.560 0.000000 0.000000 
1 1 1    0   49   16 o   29.090   8.9076   14.782   6.1374   21.260   8.6197   8.1221   8.7408   37.373   12.845   20.808   12.344 0.000000 0.000000 
1 1 1    0   49   17 o   13.950   6.8255  -3.4900   6.2348  -8.0334   9.0023   0.6984   8.6433   12.341   8.8295   15.559   10.411 0.000000 0.000000 
1 1 1    0   49   18 o   25.045   9.1962   12.196   5.9820   10.251   8.3718   14.225   8.5508   22.774   12.647   27.317   13.354 0.000000 0.000000 
1 1 1    0   49   19 o   22.687   8.9490   10.181   6.1330   12.412   8.3813   7.6103   8.9983   25.165   13.039   20.209   12.261 0.000000 0.000000 
1 1 1    0   49   20 o   14.250   6.8541  -0.8442   5.6783   0.9655   7.8648  -2.8146   8.2067   15.063   10.042   13.436   9.3316 0.000000 0.000000 
1 1 1    0   49   21 o   22.498   13.086   11.069   9.5131   11.069   9.5131   11.069   9.5131   22.498   13.086   22.498   13.086 0.000000 0.000000 
1 1 1    0   50    0 o   18.891   7.8389   4.2115   5.2931  -0.4337   7.7251   8.3222   7.2671   15.153   10.059   22.630   12.026 0.000000 0.000000 
1 1 1    0   50    1 f   34.909   7.3188   17.949   4.5724   20.653   5.6418   12.774   7.8052   42.855   7.0873   26.963   12.807 0.000000 0.000000 
1 1 1    0   50    2 o   18.743   7.5696   5.8999   4.3390   6.3515   5.3151   4.9976   7.5131   19.285   10.274   18.201   11.119 0.000000 0.000000 
1 1 1    0   50    3 o   77.908   2.9228   62.383   4.5176   67.769   6.6185   57.683   6.1816   81.087   4.1034   74.729   4.1632 0.000000 0.000000 
1 1 1    0   50    4 o   17.481   6.7785   4.5286   3.5739   7.6785   5.2643   1.8356   4.8676   21.299   10.467   13.663   8.6153 0.000000 0.000000 
1 1 1    0   50    5 o   19.027   7.1010   6.1725   3.5582   6.0659   4.8660   6.2950   5.2164   18.896   9.8961   19.158   10.186 0.000000 0.000000 
1 1 1    0   50    6 o   13.280   6.0029   0.2032   3.6035   4.1911   5.3971  -3.0047   4.8406   16.436   9.7227   10.125   7.0433 0.000000 0.000000 
1 1 1    0   50    7 o   28.336   6.6992   11.886   3.6941   7.8436   5.4752   15.264   5.0050   21.311   10.642   35.362   8.1406 0.000000 0.000000 
1 1 1    0   50    8 o   48.734   4.9145   27.585   4.1055   19.430   5.9683   34.910   5.6563   40.088   8.4614   57.380   5.0013 0.000000 0.000000 
1 1 1    0   50    9 o   15.626   6.1460  -0.6015   3.6197   9.1178   5.5383  -7.8492   4.7826   23.210   10.808   8.0429   5.8550 0.000000 0.000000 
1 1 1    0   50   10 o   22.726   10.150   8.4333   4.8688   8.4333   4.8688   8.4333   4.8688   22.726   10.150   22.726   10.150 0.000000 0.000000 
1 1 1    0   50   11 o   13.926   6.7530  -2.3567   5.5166   1.7438   8.6228  -5.1980   7.1778   16.178   10.696   11.675   8.2461 0.000000 0.000000 
1 1 1    0   50   12 o   63.529   5.0813   45.217   6.3096   45.026   9.0682   45.395   8.7847   63.251   7.3362   63.808   7.0326 0.000000 0.000000 
1 1 1    0   50   13 o   14.822   9.9026   0.4671   7.7504   0.4671   7.7504   0.4671   7.7504   14.822   9.9026   14.822   9.9026 0.000000 0.000000 
1 1 1    0   50   14 o   68.630   5.1170   52.738   6.8602   57.590   9.7908   48.059   9.6151   72.149   6.9019   65.112   7.5565 0.000000 0.000000 
1 1 1    0   50   15 f   32.907   9.5673   18.389   6.1435   19.863   9.4423   17.308   8.0901   33.588   14.081   32.225   12.956 0.000000 0.000000 
1 1 1    0   50   16 o   32.590   8.6625   16.751   6.0695   9.1419   8.0613   26.710   9.2226   21.641   12.254   43.540   12.247 0.000000 0.000000 
1 1 1    0   50   17 o   16.742   7.6853   3.0556   5.8315   4.7675   8.9933   1.8136   7.6602   18.039   11.531   15.446   10.163 0.000000 0.000000 
1 1 1    0   50   18 o   14.284   6.8493  -0.2683   5.5541  -1.9330   7.7400   1.4988   7.9745   13.310   9.1929   15.257   10.156 0.000000 0.000000 
1 1 1    0   50   19 o   19.652   8.2614   5.3243   5.9915  -1.3847   7.7636   15.205   9.4215   13.311   9.1978   25.993   13.726 0.000000 0.000000 
1 1 1    0   51    1 o   13.468   5.9685   1.4374   3.3422  -0.7617   4.5655   3.9769   4.9062   11.087   7.4616   15.849   9.3175 0.000000 0.000000 
1 1 1    0   51    2 o   57.147   3.6930   34.885   4.1532   35.006   5.9532   34.770   5.7970   57.199   5.2885   57.094   5.1559 0.000000 0.000000 
1 1 1    0   51    3 o   12.692   6.0259  -0.3532   4.0947   0.7336   5.1458  -2.2294   6.7609   12.828   8.3963   12.557   8.6456 0.000000 0.000000 
1 1 1    0   51    4 o   10.195   5.1578  -5.3576   4.0712  -4.3082   4.9395  -7.5810   7.1896   9.5477   6.7656   10.842   7.7870 0.000000 0.000000 
1 1 1    0   51    5 o   59.777   3.5257   37.992   4.1443   35.094   5.8943   40.825   5.8282   57.306   5.2245   62.247   4.7358 0.000000 0.000000 
1 1 1    0   51    6 o   15.729   6.5600   3.5675   3.6234   1.2308   5.2165   5.7461   5.0369   13.282   8.5987   18.176   9.9096 0.000000 0.000000 
1 1 1    0   51    7 o   66.032   3.2155   45.783   4.1944   44.310   6.0868   47.114   5.7879   64.874   4.7419   67.191   4.3443 0.000000 0.000000 
1 1 1    0   51    8 o   20.410   7.6261   4.8270   4.0047   13.778   7.7255   1.5380   4.6830   27.762   12.774   13.058   8.3345 0.000000 0.000000 
1 1 1    0   51    9 o   36.127   8.1135   15.978   5.1083   15.978   5.1083   15.978   5.1083   36.127   8.1135   36.127   8.1135 0.000000 0.000000 
1 1 1    0   51   10 o   13.540   6.4065  -1.4161   3.6802   5.3821   7.6504  -3.4628   4.1978   18.123   11.145   8.9568   6.3216 0.000000 0.000000 
1 1 1    0   51   11 o   26.939   9.6497   14.330   6.4035   14.521   9.4263   14.166   8.7262   26.847   13.846   27.031   13.445 0.000000 0.000000 
1 1 1    0   51   12 o   14.786   9.8626   0.7089   7.6132   0.7089   7.6132   0.7089   7.6132   14.786   9.8626   14.786   9.8626 0.000000 0.000000 
1 1 1    0   51   13 o   23.877   8.2522   8.9376   5.5949   17.780   8.2599   1.4416   7.6053   32.551   13.092   15.203   10.050 0.000000 0.000000 
1 1 1    0   51   14 o   15.339   7.1955   1.2976   5.5938  -0.0128   7.5213   2.9194   8.3678   14.211   9.5680   16.468   10.750 0.000000 0.000000 
1 1 1    0   51   15 o   13.984   6.8054  -1.8297   6.0295  -5.9186   8.9764   1.5318   8.1390   12.689   9.0200   15.279   10.193 0.000000 0.000000 
1 1 1    0   52    0 o   87.936   3.9047   80.566   6.7808   75.918   9.8529   84.749   9.3460   85.305   5.8303   90.566   5.1955 0.000000 0.000000 
1 1 1    0   52    1 o  119.748   2.4510  146.732   5.8580  144.777   8.1828  148.788   8.3901  118.944   3.4462  120.552   3.4863 0.000000 0.000000 
1 1 1    0   52    2 o   17.537   7.3148   5.1958   4.2069   4.0477   7.7010   5.6841   5.0226   17.070   10.796   18.004   9.8726 0.000000 0.000000 
1 1 1    0   52    3 f   68.739   3.2353   48.564   4.3525   60.192   6.6872   40.017   5.7330   75.913   4.4361   61.565   4.7106 0.000000 0.000000 
1 1 1    0   52    4 o   11.240   5.4058  -1.1933   3.5195  -1.5375   5.2909  -0.9201   4.7137   11.375   7.7806   11.104   7.5069 0.000000 0.000000 
1 1 1    0   52    5 o   13.615   6.3628  -0.2568   3.9566  -2.4344   4.8035   4.3378   6.9775   10.275   7.1366   16.954   10.536 0.000000 0.000000 
1 1 1    0   52    6 f   13.890   6.2648   1.1254   4.1550  -6.5541   7.6426   4.3477   4.9506   11.564   8.2429   16.216   9.4363 0.000000 0.000000 
1 1 1    0   52    7 o   15.116   6.9157   2.1401   4.3843   3.3771   7.9464   1.5987   5.2569   16.674   10.731   13.557   8.7263 0.000000 0.000000 
1 1 1    0   52    8 o   14.630   9.8924  -0.2881   8.1908  -0.2881   8.1908  -0.2881   8.1908   14.630   9.8924   14.630   9.8924 0.000000 0.000000 
1 1 1    0   52    9 o   14.507   6.7875  -3.2324   5.7107   6.5523   7.5652 -16.1939   8.7071   18.966   11.378   10.048   7.4036 0.000000 0.000000 
1 1 1    0   52   10 o   23.485   8.8424   11.237   6.0262   6.9182   9.2715   14.396   7.9297   19.317   12.065   27.654   12.930 0.000000 0.000000 
1 1 1    0   52   11 o   19.402   11.709   7.5268   8.1073   7.5268   8.1073   7.5268   8.1073   19.402   11.709   19.402   11.709 0.000000 0.000000 
1 1 1    0   53    1 o   22.629   7.1170   8.4881   3.7936   12.682   5.5299   4.7599   5.2140   28.789   10.473   16.469   9.6391 0.000000 0.000000 
1 1 1    0   53    2 o   27.783   7.3252   11.930   3.7693   12.214   5.5071   11.679   5.1700   27.919   10.562   27.648   10.153 0.000000 0.000000 
1 1 1    0   53    3 o   34.360   7.5744   17.255   4.3390   17.425   8.0466   17.185   5.1523   31.294   12.981   37.425   7.8086 0.000000 0.000000 
1 1 1    0   53    4 o   16.060   6.6382   3.5540   4.3206  -5.5512   7.6750   7.7782   5.2276   11.654   8.2965   20.466   10.365 0.000000 0.000000 
1 1 1    0   53    5 o   36.590   7.7636   18.828   4.6945   21.779   8.3486   17.463   5.6770   36.703   12.654   36.477   8.9978 0.000000 0.000000 
1 1 1    1    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    2 o  260.167   1.8125  676.917   9.4255  686.972   13.547  667.482   13.122  262.038   2.5856  258.295   2.5407 0.000000 0.000000 
1 1 1    1    0    3 o  393.681   2.7025  1550.78   21.274  1557.04   30.215  1544.64   29.958  394.467   3.8306  392.894   3.8133 0.000000 0.000000 
1 1 1    1    0    4 o   13.046   2.2199   1.9652   0.5017   1.6847   0.6888   2.2823   0.7323   11.758   3.3814   14.334   2.8772 0.000000 0.000000 
1 1 1    1    0    5 f  141.997   1.3463  202.887   3.6317  198.066   6.1505  205.468   4.4999  140.680   2.1872  143.313   1.5704 0.000000 0.000000 
1 1 1    1    0    6 o  719.753   4.9078  5183.82   70.620  5244.66  101.053  5125.75   98.732  723.877   6.9814  715.630   6.8997 0.000000 0.000000 
1 1 1    1    0    7 o  227.529   1.6492  517.726   7.5016  510.363   10.477  525.470   10.746  225.870   2.3198  229.189   2.3448 0.000000 0.000000 
1 1 1    1    0    8 o  597.120   5.0173  3561.20   56.309  3590.75   98.282  3546.76   68.702  598.871   8.2091  595.370   5.7709 0.000000 0.000000 
1 1 1    1    0    9 o  400.935   2.7897  1608.08   22.364  1618.81   31.818  1597.61   31.439  402.256   3.9559  399.613   3.9345 0.000000 0.000000 
1 1 1    1    0   10 o  165.421   1.3646  273.623   4.5114  278.500   6.4909  269.066   6.2747  166.846   1.9458  163.995   1.9137 0.000000 0.000000 
1 1 1    1    0   11 o  454.485   3.8768  2060.46   33.061  2047.45   40.252  2087.42   57.959  452.356   4.4502  456.614   6.3494 0.000000 0.000000 
1 1 1    1    0   12 o  662.957   5.5833  4397.56   69.657  4388.03   85.135  4416.85  121.153  662.057   6.4310  663.858   9.1288 0.000000 0.000000 
1 1 1    1    0   13 o  165.034   1.4407  272.160   4.7500  263.846   6.5607  281.319   6.8862  162.388   2.0208  167.680   2.0541 0.000000 0.000000 
1 1 1    1    0   14 o  449.984   3.1510  2026.32   28.350  2013.79   39.834  2039.20   40.358  448.574   4.4411  451.394   4.4714 0.000000 0.000000 
1 1 1    1    0   15 o  141.150   1.4188  199.331   4.0029  196.585   5.6086  202.182   5.7148  140.159   2.0017  142.141   2.0111 0.000000 0.000000 
1 1 1    1    0   16 o  515.888   3.5960  2661.54   37.074  2605.28   51.404  2722.52   53.522  510.214   5.0386  521.563   5.1320 0.000000 0.000000 
1 1 1    1    0   17 o  202.694   1.7055  410.893   6.9101  401.268   9.6607  420.975   9.8879  200.264   2.4128  205.125   2.4110 0.000000 0.000000 
1 1 1    1    0   18 o  133.483   1.8844  177.813   4.7068  180.100   8.2849  176.723   5.7194  134.085   3.0931  132.880   2.1533 0.000000 0.000000 
1 1 1    1    0   19 o   48.865   3.6397   26.411   3.0745   19.768   5.3539   29.680   3.7554   43.592   6.3837   54.138   3.4982 0.000000 0.000000 
1 1 1    1    0   20 o  344.116   2.5485  1184.54   17.533  1197.05   25.027  1172.49   24.571  345.899   3.6186  342.333   3.5896 0.000000 0.000000 
1 1 1    1    0   21 o  201.900   2.3338  406.812   8.8925  404.386   10.892  411.661   15.399  201.029   2.7102  202.770   3.8002 0.000000 0.000000 
1 1 1    1    0   22 f   75.798   3.1700   58.838   4.6434   61.843   6.0204   54.425   7.2953   78.349   3.8620   73.247   5.0279 0.000000 0.000000 
1 1 1    1    0   23 o   14.138   6.4191   0.0501   4.0823   2.2028   5.8692  -1.9673   5.6819   15.887   9.7659   12.389   8.3334 0.000000 0.000000 
1 1 1    1    0   24 o  282.058   3.2668  796.143   18.407  806.545   26.538  786.499   25.554  283.830   4.6779  280.286   4.5612 0.000000 0.000000 
1 1 1    1    0   25 o  179.812   2.0698  323.675   7.4377  320.832   10.596  326.436   10.443  179.031   2.9611  180.593   2.8928 0.000000 0.000000 
1 1 1    1    0   26 o  235.617   2.1664  555.556   10.201  555.442   14.620  555.664   14.241  235.591   3.1041  235.643   3.0229 0.000000 0.000000 
1 1 1    1    0   27 o  141.262   2.1385  200.171   6.0259  188.880   8.5744  211.191   8.4703  137.307   3.1259  145.218   2.9190 0.000000 0.000000 
1 1 1    1    0   28 o   77.697   4.2114   61.416   6.4563   62.742   9.4625   60.260   8.8313   78.458   6.1030   76.935   5.8051 0.000000 0.000000 
1 1 1    1    0   29 o  243.475   2.6919  586.499   12.141  612.251   21.952  575.150   14.573  247.226   4.4430  239.723   3.0407 0.000000 0.000000 
1 1 1    1    0   30 o  206.966   2.5672  422.672   9.9001  411.931   11.928  446.457   17.750  202.854   2.9414  211.079   4.2084 0.000000 0.000000 
1 1 1    1    0   31 o  279.582   2.8720  780.796   15.148  776.650   18.549  789.098   26.249  278.540   3.3307  280.623   4.6798 0.000000 0.000000 
1 1 1    1    0   32 o  285.759   2.3734  817.549   13.560  811.282   19.236  823.739   19.117  284.668   3.3797  286.850   3.3332 0.000000 0.000000 
1 1 1    1    0   33 o  209.066   2.0903  437.517   8.7307  440.988   12.600  434.313   12.108  209.860   3.0035  208.273   2.9081 0.000000 0.000000 
1 1 1    1    0   34 o  149.188   2.0455  222.686   6.0911  228.705   8.8706  217.316   8.3786  151.091   2.9380  147.285   2.8467 0.000000 0.000000 
1 1 1    1    0   35 o   54.973   3.7853   31.069   4.0732   32.078   6.0732   30.244   5.4914   55.743   5.5475   54.204   5.1517 0.000000 0.000000 
1 1 1    1    0   36 o   11.560   5.5938  -3.3807   3.9538  -6.4255   5.7375  -0.6274   5.4561   10.154   7.2166   12.967   8.5489 0.000000 0.000000 
1 1 1    1    0   37 o  115.053   2.9429  132.486   6.2711  134.966   11.217  131.358   7.5638  115.711   4.8654  114.395   3.3121 0.000000 0.000000 
1 1 1    1    0   38 o  126.259   2.8988  160.167   6.6915  160.500   12.212  160.024   7.9990  126.218   4.8535  126.299   3.1711 0.000000 0.000000 
1 1 1    1    0   39 o  105.612   3.1882  116.034   6.3871  126.266   8.1281   99.517   10.327  112.081   3.6344   99.143   5.2392 0.000000 0.000000 
1 1 1    1    0   40 o   87.852   3.6656   79.052   6.1363   81.015   7.7324   75.713   10.085   89.550   4.3391   86.155   5.9092 0.000000 0.000000 
1 1 1    1    0   41 o  107.030   2.6489  115.679   5.6306  109.040   8.1962  121.612   7.7483  104.064   3.9504  109.996   3.5301 0.000000 0.000000 
1 1 1    1    0   42 o  161.379   2.3102  261.225   7.4410  263.910   10.810  258.806   10.258  162.155   3.3363  160.602   3.1965 0.000000 0.000000 
1 1 1    1    0   43 o   36.207   7.3424   16.254   4.6317   18.670   6.6600   13.991   6.4457   39.831   9.6547   32.584   11.065 0.000000 0.000000 
1 1 1    1    0   44 o   80.205   3.2636   65.774   5.1608   59.322   7.4792   71.638   7.1303   76.297   4.9439   84.113   4.2617 0.000000 0.000000 
1 1 1    1    0   45 o   16.596   7.4459   0.8462   4.9139   4.9553   8.4835  -1.2285   6.0280   20.083   12.049   13.109   8.7518 0.000000 0.000000 
1 1 1    1    0   46 o   37.862   8.4574   18.954   5.4107   18.228   9.6569   19.287   6.5323   35.155   14.159   40.569   9.2541 0.000000 0.000000 
1 1 1    1    0   47 o   56.358   5.2378   33.592   5.4475   32.882   6.7523   34.916   9.2192   55.802   6.1822   56.914   8.4568 0.000000 0.000000 
1 1 1    1    0   48 o   23.671   8.5843   9.0506   4.9986   8.9924   6.2080   9.1577   8.4289   23.751   11.407   23.591   12.831 0.000000 0.000000 
1 1 1    1    0   49 o   14.456   6.5556   0.4429   4.3139   3.7512   6.1458  -2.7700   6.0567   16.936   10.208   11.976   8.2276 0.000000 0.000000 
1 1 1    1    0   50 f   26.535   7.4028   9.9918   4.3726   16.325   6.5048   4.7707   5.9061   35.255   10.603   17.814   10.333 0.000000 0.000000 
1 1 1    1    0   51 o   14.157   6.5367   0.1371   4.4001   3.2906   6.5791  -2.4150   5.9186   16.461   10.230   11.852   8.1399 0.000000 0.000000 
1 1 1    1    0   52 o   16.409   7.1711   2.7027   5.0538  -5.2657   9.0813   6.2777   6.0827   13.590   9.5074   19.228   10.738 0.000000 0.000000 
1 1 1    1    0   53 o   18.556   10.967   5.8840   6.8566   5.8840   6.8566   5.8840   6.8566   18.556   10.967   18.556   10.967 0.000000 0.000000 
1 1 1    1    0   54 o   33.095   14.519   19.986   9.9622   19.986   9.9622   19.986   9.9622   33.095   14.519   33.095   14.519 0.000000 0.000000 
1 1 1    1    0   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    0 o  211.548   1.8055  450.558   7.2930  457.267   9.0937  438.464   12.209  213.791   2.1272  209.306   2.9178 0.000000 0.000000 
1 1 1    1    1    1 f  277.853   2.2037  781.583   10.834  792.302   12.700  752.916   20.768  281.435   2.2562  274.272   3.7860 7.162598 4.407318 
1 1 1    1    1    2 o  169.712   0.8677  287.993   2.9449  291.225   4.2044  284.880   4.1263  170.646   1.2319  168.777   1.2224 1.869202 1.735463 
1 1 1    1    1    3 o  338.579   1.6502  1146.56   11.174  1139.03   15.698  1154.29   15.909  337.453   2.3260  339.706   2.3415 -2.253113 3.300427 
1 1 1    1    1    4 o  224.351   1.1239  503.304   5.0422  508.007   7.1988  498.774   7.0646  225.379   1.5970  223.322   1.5817 2.057236 2.247744 
1 1 1    1    1    5 o  467.609   2.2673  2187.25   21.204  2182.90   29.936  2191.64   30.039  467.142   3.2042  468.076   3.2088 -0.9345093 4.534650 
1 1 1    1    1    6 o  344.235   1.6908  1185.14   11.641  1187.84   16.499  1182.45   16.425  344.627   2.3938  343.844   2.3885 0.7831421 3.381585 
1 1 1    1    1    7 o  1033.13   4.9698 10684.38  102.688 10708.89  145.555 10660.10  144.892  1034.31   7.0364  1031.95   7.0203 2.356445 9.939603 
1 1 1    1    1    8 o  514.554   2.7002  2649.66   27.523  2639.10   41.873  2657.68   36.520  513.642   4.0761  515.467   3.5424 -1.824402 5.400322 
1 1 1    1    1    9 o  292.137   1.5928  851.623   9.1865  841.909   12.029  865.215   14.229  290.145   2.0730  294.129   2.4189 -3.984192 3.185633 
1 1 1    1    1   10 o  213.583   1.3239  455.626   5.6495  468.693   8.2151  443.902   7.7816  216.484   1.8974  210.682   1.8468 5.802567 2.647764 
1 1 1    1    1   11 o  269.954   1.7081  731.091   8.7272  722.022   14.954  735.774   10.747  268.673   2.7830  271.236   1.9811 -2.562195 3.416144 
1 1 1    1    1   12 o  124.468   0.9797  155.321   2.4208  158.311   3.2502  151.596   3.6279  125.817   1.2916  123.119   1.4733 2.698135 1.959356 
1 1 1    1    1   13 o  151.632   0.9833  229.919   2.9817  228.197   4.1829  231.697   4.2513  151.055   1.3846  152.209   1.3965 -1.154007 1.966556 
1 1 1    1    1   14 o  239.054   1.2968  571.469   6.1994  565.204   8.6910  577.960   8.8457  237.720   1.8280  240.387   1.8399 -2.667206 2.593581 
1 1 1    1    1   15 o   27.130   2.3978   7.3926   1.2906   8.5551   1.8384   6.2630   1.8122   29.242   3.1435   25.018   3.6218 4.224085 4.795667 
1 1 1    1    1   16 o  381.016   1.9230  1451.68   14.651  1431.34   20.448  1473.14   21.001  378.275   2.7028  383.757   2.7362 -5.482300 3.846053 
1 1 1    1    1   17 o  491.421   2.4341  2414.63   23.914  2457.00   34.424  2375.11   33.244  495.583   3.4731  487.259   3.4113 8.324585 4.868243 
1 1 1    1    1   18 o  490.415   2.6271  2412.29   25.621  2342.26   38.016  2470.57   34.680  483.865   3.9284  496.965   3.4892 -13.09912 5.254189 
1 1 1    1    1   19 o  415.582   2.5741  1726.43   20.163  1723.98   24.675  1731.36   34.976  415.162   2.9718  416.003   4.2038 -0.8409729 5.148130 
1 1 1    1    1   20 o  416.339   2.4503  1733.88   20.403  1737.50   28.914  1730.28   28.794  416.772   3.4688  415.905   3.4616 0.8666077 4.900532 
1 1 1    1    1   21 o  387.587   2.5888  1503.63   19.671  1498.23   31.034  1507.26   25.433  386.992   4.0096  388.182   3.2759 -1.190521 5.177691 
1 1 1    1    1   22 o  500.485   3.0719  2511.66   29.080  2523.26   35.769  2489.03   49.940  502.236   3.5610  498.734   5.0067 3.501312 6.143873 
1 1 1    1    1   23 o  414.443   2.1448  1717.61   17.774  1694.26   24.824  1742.17   25.460  411.555   3.0159  417.332   3.0503 -5.777252 4.289520 
1 1 1    1    1   24 o  418.947   2.1738  1755.71   18.214  1757.01   25.803  1754.42   25.715  419.101   3.0784  418.793   3.0702 0.3082581 4.347696 
1 1 1    1    1   25 o  144.258   1.6551  208.645   4.7256  204.567   7.1855  211.753   6.2731  143.011   2.5122  145.506   2.1556 -2.494247 3.310284 
1 1 1    1    1   26 o  313.433   2.0374  982.245   12.767  1001.86   18.357  963.869   17.769  316.461   2.9004  310.405   2.8622 6.056061 4.074841 
1 1 1    1    1   27 o   28.843   5.2407   8.6275   3.0582   7.2472   4.2563   10.101   4.3971   26.569   7.6150   31.116   7.2023 -4.547167 10.48144 
1 1 1    1    1   28 o   18.313   5.2779  -0.4762   3.3864  -5.0242   4.7937   4.0547   4.7847   14.203   6.6602   22.422   8.1895 -8.218759 10.55586 
1 1 1    1    1   29 o  197.998   1.5739  392.821   6.1745  397.037   8.2155  387.349   9.3600  199.226   2.0619  196.770   2.3784 2.456100 3.147720 
1 1 1    1    1   30 o   28.317   5.2823   8.3321   3.0073   8.2792   3.9411   8.4058   4.6527   28.151   7.0168   28.482   7.8977 -0.3303776 10.56453 
1 1 1    1    1   31 o  186.394   1.5704  349.180   5.8109  333.209   8.6482  362.325   7.8460  182.484   2.3696  190.304   2.0614 -7.820145 3.140773 
1 1 1    1    1   32 o  167.884   1.5617  281.379   5.1720  278.199   6.7584  285.873   8.0346  166.750   2.0265  169.017   2.3769 -2.267609 3.123486 
1 1 1    1    1   33 o  124.895   1.5076  156.086   3.7652  156.643   5.3800  155.552   5.2714  125.113   2.1500  124.677   2.1140 0.4351501 3.015256 
1 1 1    1    1   34 o   67.814   2.1891   45.980   2.9622   50.543   4.2798   41.784   4.1041   71.041   3.0123   64.587   3.1772 6.453506 4.378142 
1 1 1    1    1   35 o  191.277   1.4688  366.108   5.6185  361.306   7.8724  371.094   8.0211  190.000   2.0717  192.555   2.0828 -2.555542 2.937696 
1 1 1    1    1   36 o   81.800   1.9869   67.015   3.2505   66.531   4.5725   67.509   4.6218   81.502   2.8051   82.098   2.8148 -0.5961380 3.973877 
1 1 1    1    1   37 o  118.302   1.7590  140.062   4.1322  139.383   5.5170  140.931   6.2364  117.985   2.3380  118.618   2.6288 -0.6332626 3.518071 
1 1 1    1    1   38 o   52.975   2.9949   28.251   3.1599   25.151   4.4474   31.410   4.4903   50.023   4.4454   55.928   4.0144 -5.905128 5.989720 
1 1 1    1    1   39 o  153.681   1.7165  235.549   5.2100  243.107   8.0849  230.182   6.8133  155.760   2.5953  151.602   2.2471 4.158585 3.432938 
1 1 1    1    1   40 o   45.430   3.6058   21.034   3.2321   24.762   4.5463   17.225   4.5958   49.580   4.5848   41.281   5.5665 8.299236 7.211555 
1 1 1    1    1   41 o  135.364   1.6900  183.488   4.5734  186.816   6.5790  180.375   6.3620  136.549   2.4090  134.178   2.3707 2.370453 3.379914 
1 1 1    1    1   42 f  159.718   1.6241  255.726   5.1868  253.327   7.3963  258.048   7.2756  158.976   2.3262  160.460   2.2671 -1.484146 3.248236 
1 1 1    1    1   43 o   22.551   5.5711   4.3696   3.2539   6.9981   4.5663   1.6581   4.6378   25.996   8.0020   19.106   7.7535 6.889997 11.14217 
1 1 1    1    1   44 o   93.303   2.0581   87.455   3.8396   90.105   5.4514   84.847   5.4087   94.711   2.8779   91.896   2.9429 2.814507 4.116171 
1 1 1    1    1   45 o   21.407   5.3404   3.6653   3.0524   0.6460   4.2633   6.8410   4.3723   17.303   7.2691   25.510   7.8256 -8.206869 10.68080 
1 1 1    1    1   46 o   18.423   5.4282   1.1562   3.2950   1.5974   4.2872   0.5195   5.1502   18.258   7.4393   18.587   7.9068 -0.3293514 10.85639 
1 1 1    1    1   47 o   21.865   5.2979   2.0135   3.3300   9.8361   5.2096  -3.3908   4.3302   29.785   8.3892   13.944   6.4723 15.84064 10.59572 
1 1 1    1    1   48 o   33.031   4.6928   12.059   3.0415   7.2064   4.2690   17.062   4.3344   25.556   7.7112   40.505   5.3505 -14.94890 9.385670 
1 1 1    1    1   49 o   38.170   4.1297   15.432   3.1404   16.287   4.3468   14.498   4.5420   39.389   5.5178   36.952   6.1458 2.436905 8.259358 
1 1 1    1    1   50 o   21.629   5.4624   4.7619   2.9956   4.8769   4.2118   4.6442   4.2613   21.768   7.7097   21.489   7.7404 0.2788677 10.92488 
1 1 1    1    1   51 o   24.573   5.6086   6.9375   3.1776   5.6181   4.4953   8.2553   4.4924   22.641   7.9704   26.506   7.8929 -3.864393 11.21718 
1 1 1    1    1   52 o   23.961   5.9204   6.6520   3.4914   6.6475   5.1859   6.6558   4.7217   24.008   8.5497   23.914   8.1920 0.9386635E-01 11.84088 
1 1 1    1    1   53 o   19.313   5.9063   1.8677   4.2377   3.5112   5.5095  -0.5131   6.6312   20.277   8.3748   18.348   8.3306 1.928965 11.81255 
1 1 1    1    1   54 o   27.870   7.1443   6.4112   6.4806  -7.2951   8.8037   22.624   9.5748   17.440   8.4163   38.300   11.547 -20.85926 14.28868 
1 1 1    1    1   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    0 o   29.228   0.5930   8.6260   0.3427   8.0379   0.5107   9.1075   0.4621   28.308   0.9041   30.149   0.7675 0.000000 0.000000 
1 1 1    1    2    1 o  219.648   1.4068  485.344   6.1296  457.421   9.1181  508.367   8.2795  213.847   2.1319  225.449   1.8362 -11.60179 2.813680 
1 1 1    1    2    2 o  681.104   4.2328  4660.94   56.759  4727.64   74.300  4567.48   87.953  687.083   5.4070  675.125   6.5139 11.95795 8.465551 
1 1 1    1    2    3 o  343.387   1.6746  1179.35   11.500  1186.26   16.363  1172.61   16.166  344.380   2.3758  342.394   2.3607 1.985840 3.349220 
1 1 1    1    2    4 o  218.327   1.1926  477.279   5.1598  480.983   6.8630  472.463   7.8253  219.304   1.5647  217.350   1.8002 1.954071 2.385166 
1 1 1    1    2    5 o  309.571   1.5259  958.466   9.4478  958.275   13.357  958.659   13.366  309.540   2.1575  309.602   2.1585 -0.6201172E-01 3.051892 
1 1 1    1    2    6 o  693.475   3.3457  4811.58   46.403  4801.88   65.497  4821.35   65.751  692.774   4.7272  694.177   4.7359 -1.402344 6.691419 
1 1 1    1    2    7 o  501.885   2.4382  2518.87   24.470  2489.10   34.210  2550.06   35.015  498.849   3.4289  504.920   3.4674 -6.070709 4.876472 
1 1 1    1    2    8 o  433.114   2.4439  1876.26   21.170  1869.45   29.847  1883.16   30.030  432.323   3.4519  433.905   3.4605 -1.582306 4.887816 
1 1 1    1    2    9 o   73.562   1.0123   52.164   1.3730   49.328   1.6288   59.125   2.5522   70.233   1.1596   76.891   1.6596 -6.657494 2.024604 
1 1 1    1    2   10 o  405.197   2.1589  1641.91   17.315  1640.14   22.897  1644.27   26.464  404.949   2.8272  405.446   3.2635 -0.4970093 4.317814 
1 1 1    1    2   11 o  325.993   2.0139  1064.24   12.401  1059.16   21.378  1066.82   15.224  325.392   3.2850  326.594   2.3307 -1.201782 4.027806 
1 1 1    1    2   12 o  310.429   1.5819  963.780   9.8209  956.392   13.798  971.365   13.981  309.224   2.2311  311.635   2.2432 -2.410950 3.163821 
1 1 1    1    2   13 o  265.428   1.5075  704.422   7.9192  702.934   10.466  706.414   12.113  265.104   1.9739  265.751   2.2790 -0.6470947 3.014945 
1 1 1    1    2   14 o  284.909   1.4873  811.468   8.4714  826.308   12.200  797.652   11.772  287.423   2.1224  282.396   2.0843 5.026642 2.974663 
1 1 1    1    2   15 o  290.458   1.5192  843.823   8.8251  839.206   12.441  848.500   12.520  289.659   2.1476  291.258   2.1493 -1.599518 3.038367 
1 1 1    1    2   16 o  176.214   1.3542  310.040   4.4822  312.072   7.8356  309.052   5.4645  176.638   2.2180  175.790   1.5543 0.8479462 2.708357 
1 1 1    1    2   17 o  401.392   2.0230  1611.51   16.240  1602.62   22.857  1620.56   23.077  400.275   2.8552  402.509   2.8666 -2.234070 4.045974 
1 1 1    1    2   18 o  132.312   1.1733  175.043   3.0767  175.341   4.6791  174.815   4.0835  132.411   1.7669  132.213   1.5443 0.1973419 2.346653 
1 1 1    1    2   19 o  486.345   2.6157  2370.18   25.259  2401.21   33.871  2331.31   37.912  489.948   3.4566  482.743   3.9267 7.205170 5.231395 
1 1 1    1    2   20 o  389.423   2.4643  1512.33   17.993  1503.77   21.886  1530.20   31.605  387.746   2.8222  391.100   4.0405 -3.353546 4.928583 
1 1 1    1    2   21 o  346.888   2.3642  1205.90   16.098  1191.74   25.244  1215.61   20.900  345.158   3.6568  348.617   2.9975 -3.459045 4.728354 
1 1 1    1    2   22 o  338.438   1.8100  1145.52   12.251  1154.08   17.426  1137.16   17.225  339.688   2.5651  337.188   2.5543 2.499634 3.619924 
1 1 1    1    2   23 o   19.519   5.2282   1.1873   3.0413  -2.0875   3.9981   5.6843   4.6851   14.516   6.5382   24.523   8.1602 -10.00734 10.45647 
1 1 1    1    2   24 o  534.326   2.6801  2855.86   28.637  2823.68   40.110  2889.31   40.899  531.258   3.7750  537.394   3.8053 -6.136108 5.360139 
1 1 1    1    2   25 o  128.662   1.7143  166.900   4.3393  157.642   6.6689  173.697   5.7146  125.540   2.6561  131.783   2.1682 -6.243454 3.428661 
1 1 1    1    2   26 o  332.979   1.8395  1108.02   12.241  1135.48   17.733  1083.03   16.919  336.914   2.6317  329.043   2.5710 7.870850 3.679088 
1 1 1    1    2   27 o  125.604   1.8811  156.064   4.4780  163.313   7.7596  152.445   5.4832  127.759   3.0368  123.450   2.2208 4.308372 3.762224 
1 1 1    1    2   28 o  125.317   1.6976  157.591   4.2148  160.866   5.6225  153.389   6.3683  126.812   2.2169  123.823   2.5715 2.989548 3.395168 
1 1 1    1    2   29 o  327.842   2.2234  1077.47   13.796  1081.37   16.978  1069.88   23.672  328.759   2.5821  326.927   3.6203 1.831848 4.446825 
1 1 1    1    2   30 o  196.743   1.5595  388.204   6.0930  378.964   9.1183  395.658   8.1898  194.617   2.3426  198.870   2.0591 -4.252747 3.118930 
1 1 1    1    2   31 o   53.513   2.9620   28.974   3.1153   27.015   4.7825   30.418   4.1059   51.915   4.6061   55.110   3.7252 -3.195381 5.923987 
1 1 1    1    2   32 o  138.233   1.5999  190.660   4.3565  188.110   5.6702  194.333   6.8063  137.116   2.0677  139.350   2.4421 -2.234283 3.199887 
1 1 1    1    2   33 o  142.077   1.4732  201.998   4.1859  199.328   5.9148  204.677   5.9247  141.136   2.0954  143.018   2.0713 -1.882172 2.946384 
1 1 1    1    2   34 o   80.766   1.9581   65.353   3.1574   70.274   4.4897   60.537   4.4411   83.780   2.6795   77.753   2.8559 6.026512 3.916120 
1 1 1    1    2   35 o  157.348   1.4871  247.593   4.6777  239.479   6.5071  256.270   6.7292  154.683   2.1034  160.014   2.1027 -5.331055 2.974120 
1 1 1    1    2   36 o  166.385   1.5982  275.629   5.2506  286.264   8.1666  268.135   6.8554  169.094   2.4148  163.676   2.0942 5.418243 3.196402 
1 1 1    1    2   37 o   21.689   5.4967   4.0427   3.0619   5.0625   4.0612   2.6995   4.6609   22.914   7.5975   20.465   7.9455 2.448650 10.99331 
1 1 1    1    2   38 o  184.520   1.6508  342.456   6.0455  354.654   8.1505  327.537   9.0137  188.208   2.1653  180.833   2.4923 7.374191 3.301506 
1 1 1    1    2   39 o   93.417   2.4072   87.994   4.2066   86.378   7.3626   88.777   5.1256   92.718   3.9705   94.116   2.7230 -1.397957 4.814493 
1 1 1    1    2   40 o   94.360   1.9765   89.254   3.7287   86.066   5.2288   92.553   5.3188   92.643   2.8220   96.076   2.7680 -3.432892 3.952933 
1 1 1    1    2   41 o  115.021   1.9496  132.527   4.4385  131.870   5.8639  133.409   6.7920  114.708   2.5560  115.334   2.9445 -0.6258850 3.899120 
1 1 1    1    2   42 f   68.674   2.5676   47.450   3.5242   45.513   4.9855   49.385   4.9825   67.264   3.7059   70.083   3.5547 -2.818901 5.135143 
1 1 1    1    2   43 o  101.910   1.9341  104.248   3.9417  105.775   5.5669  102.713   5.5819  102.662   2.7113  101.159   2.7590 1.503326 3.868225 
1 1 1    1    2   44 o   19.506   5.0539   2.0027   3.0046   6.1045   4.0517  -3.0091   4.4787   24.324   7.5478   14.688   6.7229 9.635838 10.10777 
1 1 1    1    2   45 o   28.401   5.7001   8.7644   3.4320   10.214   4.6076   6.9572   5.1439   30.747   7.5401   26.055   8.5504 4.692074 11.40016 
1 1 1    1    2   46 o   54.327   3.6823   28.921   3.8155   26.163   4.6474   34.625   6.6828   50.672   4.5857   57.983   5.7628 -7.310486 7.364690 
1 1 1    1    2   47 o   59.140   3.5342   35.760   3.9448   36.392   6.8303   35.444   4.8322   59.276   5.7615   59.005   4.0947 0.2710381 7.068343 
1 1 1    1    2   48 o   66.894   2.5568   45.638   3.4125   42.144   4.8330   49.111   4.8190   64.289   3.7588   69.500   3.4669 -5.210876 5.113517 
1 1 1    1    2   49 o   18.409   5.2958   1.4324   3.2549   4.1621   4.3794  -1.9362   4.8650   21.059   7.8148   15.760   7.1493 5.298685 10.59168 
1 1 1    1    2   50 o   26.046   4.8093   7.1134   3.0537   13.677   4.3320   0.6299   4.3053   35.249   6.3791   16.843   7.1990 18.40562 9.618656 
1 1 1    1    2   51 o   12.317   4.2118  -6.2717   3.1657  -4.8713   4.4252  -7.7395   4.5305   12.895   6.1596   11.739   5.7459 1.155282 8.423531 
1 1 1    1    2   52 o   16.046   5.0970  -1.2871   3.4461   0.9836   5.0379  -3.2839   4.7243   17.849   7.7117   14.243   6.6670 3.606010 10.19405 
1 1 1    1    2   53 o   18.613   6.0165  -1.7857   5.2755   2.5950   6.5859  -9.6300   8.8128   20.402   8.8159   16.823   8.1898 3.579048 12.03301 
1 1 1    1    2   54 o   20.796   6.7507  -1.6923   6.6725   5.9467   9.4766  -9.2026   9.3965   24.176   10.513   17.415   8.4718 6.761452 13.50135 
1 1 1    1    2   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    0 o  134.001   1.3568  179.689   3.6346  179.324   5.1460  180.051   5.1341  133.865   1.9230  134.137   1.9146 0.000000 0.000000 
1 1 1    1    3    1 o  158.652   1.0965  247.193   3.3259  266.933   5.6952  236.978   4.0970  163.370   1.7430  153.935   1.3308 9.434921 2.192973 
1 1 1    1    3    2 o  161.807   0.9935  261.736   3.2142  265.756   4.6145  257.948   4.4796  163.013   1.4154  160.601   1.3946 2.412170 1.987045 
1 1 1    1    3    3 o  585.841   3.2693  3434.69   38.305  3424.48   53.977  3445.05   54.368  584.965   4.6137  586.717   4.6332 -1.752136 6.538580 
1 1 1    1    3    4 o  488.058   2.3653  2382.82   23.088  2382.40   32.649  2383.24   32.654  488.015   3.3451  488.101   3.3450 -0.8609009E-01 4.730619 
1 1 1    1    3    5 o  505.490   2.4506  2554.94   24.767  2595.52   35.576  2516.77   34.501  509.383   3.4920  501.598   3.4391 7.784607 4.901173 
1 1 1    1    3    6 o  438.916   2.1396  1926.73   18.781  1938.99   26.726  1914.77   26.399  440.295   3.0350  437.537   3.0168 2.757690 4.279245 
1 1 1    1    3    7 o  588.252   3.0754  3463.80   35.846  3445.81   54.465  3477.56   47.611  586.888   4.6402  589.615   4.0375 -2.727539 6.150790 
1 1 1    1    3    8 o  378.520   1.8663  1432.95   14.128  1429.35   19.951  1436.57   20.010  378.043   2.6387  378.997   2.6399 -0.9536133 3.732539 
1 1 1    1    3    9 o  351.292   1.8888  1232.20   13.105  1221.53   17.193  1247.01   20.247  349.483   2.4598  353.100   2.8670 -3.617767 3.777597 
1 1 1    1    3   10 o  177.784   1.2884  317.160   4.5150  309.633   6.9606  322.628   5.9324  175.955   1.9780  179.612   1.6514 -3.657013 2.576736 
1 1 1    1    3   11 o  274.206   1.7403  757.250   9.0547  735.417   15.368  768.858   11.206  271.149   2.8340  277.263   2.0209 -6.114777 3.480688 
1 1 1    1    3   12 o  228.800   1.2357  523.519   5.6545  518.443   7.9520  528.711   8.0421  227.678   1.7463  229.922   1.7489 -2.243530 2.471473 
1 1 1    1    3   13 o  219.268   1.3110  480.625   5.6849  479.269   7.4945  482.464   8.7244  218.906   1.7118  219.629   1.9862 -0.7229156 2.622032 
1 1 1    1    3   14 o  161.798   1.1203  262.248   3.5789  259.104   5.5038  264.552   4.7109  160.955   1.7097  162.642   1.4482 -1.686478 2.240671 
1 1 1    1    3   15 o   99.565   1.0024   99.156   1.9951   98.649   2.8616   99.636   2.7831   99.318   1.4406   99.813   1.3941 -0.4955292 2.004739 
1 1 1    1    3   16 o  366.022   1.8591  1339.95   13.608  1329.67   19.120  1350.51   19.373  364.598   2.6220  367.445   2.6362 -2.846619 3.718116 
1 1 1    1    3   17 o  266.866   1.5578  713.684   8.2553  700.129   12.377  724.545   11.080  264.577   2.3391  269.156   2.0582 -4.579102 3.115690 
1 1 1    1    3   18 o  222.573   1.4027  495.739   6.1883  497.691   8.2279  493.197   9.3898  223.080   1.8442  222.067   2.1142 1.012589 2.805479 
1 1 1    1    3   19 o  462.438   2.8426  2140.79   24.785  2143.68   30.363  2135.02   42.905  462.936   3.2794  461.939   4.6440 0.9977722 5.685204 
1 1 1    1    3   20 o  373.756   2.0884  1400.49   15.509  1367.19   23.151  1427.60   20.889  369.711   3.1309  377.800   2.7645 -8.089508 4.176723 
1 1 1    1    3   21 o  133.740   1.6403  174.549   4.0041  189.455   7.5082  168.625   4.7334  137.630   2.7277  129.850   1.8226 7.779724 3.280569 
1 1 1    1    3   22 o  354.051   2.0224  1256.48   14.217  1230.66   21.314  1277.17   19.082  350.763   3.0383  357.340   2.6700 -6.577209 4.044762 
1 1 1    1    3   23 o  343.318   2.1414  1178.98   14.703  1184.90   20.885  1173.15   20.703  344.173   3.0341  342.463   3.0227 1.710114 4.282781 
1 1 1    1    3   24 o  369.019   2.1204  1360.28   15.477  1349.66   20.390  1374.71   23.772  367.331   2.7755  370.707   3.2063 -3.376648 4.240701 
1 1 1    1    3   25 o  236.073   1.5170  557.392   7.1625  558.315   10.160  556.479   10.099  236.268   2.1501  235.879   2.1407 0.3885651 3.034043 
1 1 1    1    3   26 o  225.871   1.4996  510.239   6.7742  504.167   9.5273  516.449   9.6339  224.512   2.1218  227.230   2.1199 -2.718231 2.999282 
1 1 1    1    3   27 o   87.266   2.0660   75.951   3.5832   78.286   5.4132   74.129   4.7803   88.454   3.0599   86.078   2.7767 2.375786 4.131988 
1 1 1    1    3   28 o  250.977   1.6928  629.917   8.4243  628.441   11.199  631.841   12.786  250.645   2.2340  251.310   2.5439 -0.6644440 3.385537 
1 1 1    1    3   29 o   71.005   2.8214   50.071   3.9415   48.320   5.0928   52.688   6.2242   69.476   3.6651   72.534   4.2905 -3.057831 5.642822 
1 1 1    1    3   30 o  217.969   1.6029  475.428   6.9187  474.789   10.547  475.912   9.1667  217.832   2.4209  218.105   2.1014 -0.2734222 3.205739 
1 1 1    1    3   31 o  118.978   1.7145  142.709   4.0280  134.296   6.1033  149.200   5.3613  115.842   2.6343  122.115   2.1952 -6.273300 3.429093 
1 1 1    1    3   32 o   18.935   5.0721   2.3604   2.7133   0.7422   3.8956   3.8852   3.7814   16.976   7.0286   20.895   7.3145 -3.918623 10.14417 
1 1 1    1    3   33 f   52.701   2.8710   28.039   3.0009   29.765   4.0726   25.989   4.4387   54.498   3.7365   50.905   4.3598 3.593349 5.741920 
1 1 1    1    3   34 o  141.494   1.4719  200.343   4.1651  202.264   5.9103  198.448   5.8706  142.168   2.0786  140.820   2.0844 1.347946 2.943720 
1 1 1    1    3   35 o  116.087   1.5925  134.901   3.6970  134.996   5.1926  134.803   5.2647  116.130   2.2357  116.045   2.2684 0.8488464E-01 3.184965 
1 1 1    1    3   36 o  261.149   1.7600  683.845   9.1221  674.498   13.727  691.236   12.207  259.527   2.6447  262.770   2.3228 -3.242981 3.519910 
1 1 1    1    3   37 o   48.812   3.3980   23.816   3.2794   23.065   4.2943   24.867   5.0796   47.912   4.4815   49.712   5.1091 -1.799988 6.796069 
1 1 1    1    3   38 o  248.215   1.9949  619.907   9.4313  625.758   11.705  609.079   15.924  249.972   2.3413  246.458   3.2305 3.513809 3.989737 
1 1 1    1    3   39 o  103.231   2.2486  105.802   4.3283  109.919   7.7297  103.922   5.2240  104.623   3.6941  101.839   2.5648 2.783417 4.497194 
1 1 1    1    3   40 o   30.743   5.4479   10.327   3.3695   7.6151   5.2507   12.225   4.3934   27.347   8.6137   34.139   6.6726 -6.792177 10.89587 
1 1 1    1    3   41 o  167.679   1.7330  280.523   5.7534  273.454   7.5731  290.172   8.8480  165.214   2.2919  170.144   2.6002 -4.930756 3.466068 
1 1 1    1    3   42 o   29.127   5.4017   9.0349   3.1989   8.0620   4.5928   9.9516   4.4580   27.665   7.9043   30.589   7.3644 -2.924179 10.80335 
1 1 1    1    3   43 o   52.402   3.2027   27.883   3.3309   24.024   4.7203   31.711   4.7010   48.734   4.8429   56.070   4.1921 -7.336052 6.405306 
1 1 1    1    3   44 o   53.827   3.3519   29.111   3.5730   30.873   5.5137   27.835   4.6912   55.184   4.9957   52.470   4.4704 2.714535 6.703865 
1 1 1    1    3   45 o   69.291   2.7383   49.031   3.7542   53.602   5.1200   43.715   5.5210   72.886   3.5123   65.695   4.2020 7.191078 5.476615 
1 1 1    1    3   46 o   62.870   3.3044   41.228   3.9045   43.257   4.8384   37.441   6.6114   65.366   3.7011   60.375   5.4753 4.990868 6.608840 
1 1 1    1    3   47 o   30.529   5.9815   10.542   3.6935   9.1184   6.3940   11.255   4.5248   28.987   9.5330   32.072   7.2273 -3.084326 11.96293 
1 1 1    1    3   48 o   38.697   4.4751   16.163   3.3112   15.079   5.1021   16.952   4.3523   37.028   7.1446   40.366   5.3910 -3.338306 8.950294 
1 1 1    1    3   49 o   34.829   5.0846   13.537   3.3877   13.566   4.4501   13.497   5.2244   35.150   6.5737   34.507   7.7589 0.6432533 10.16929 
1 1 1    1    3   50 o   20.379   5.4231   3.7414   3.0310   4.8951   4.3760   2.6775   4.2022   21.881   7.8476   18.876   7.4870 3.004829 10.84614 
1 1 1    1    3   51 o   47.781   3.6892   23.872   3.4857   29.480   5.2766   19.529   4.6431   52.799   4.9969   42.764   5.4287 10.03475 7.378336 
1 1 1    1    3   52 o   20.878   5.7400   3.7504   3.6404   6.7005   5.0457   0.5475   5.2574   23.989   8.4443   17.767   7.7773 6.222090 11.48008 
1 1 1    1    3   53 f   22.061   6.5518   4.5189   4.7659   5.8943   5.4891   0.3064   9.6062   22.675   8.6655   21.448   9.8291 1.226963 13.10354 
1 1 1    1    3   54 o   35.979   11.987   21.018   10.110   21.018   10.110  ?   ?    35.979   11.987  ?   ?       ?      ? 
1 1 1    1    3   55 o   21.350   9.8819   0.0000   0.0000  ?   ?    1.0372   10.004  ?   ?    21.350   9.8819      ?      ? 
1 1 1    1    4    0 o  111.210   0.9044  123.728   2.0109  123.583   2.8425  123.874   2.8451  111.144   1.2791  111.275   1.2788 0.000000 0.000000 
1 1 1    1    4    1 o  373.750   1.9693  1398.46   14.584  1388.55   22.148  1406.05   19.377  372.572   2.9723  374.928   2.5842 -2.355896 3.938586 
1 1 1    1    4    2 o  348.561   2.2074  1216.35   15.104  1210.11   23.724  1220.61   19.586  347.797   3.4106  349.325   2.8034 -1.527863 4.414895 
1 1 1    1    4    3 o  200.609   1.2098  402.388   4.8531  407.088   6.9404  397.890   6.7888  201.755   1.7200  199.463   1.7018 2.292084 2.419607 
1 1 1    1    4    4 o  308.899   1.5264  954.098   9.4286  943.631   13.190  965.035   13.483  307.167   2.1470  310.631   2.1703 -3.463562 3.052831 
1 1 1    1    4    5 o  484.001   2.3513  2343.14   22.760  2348.04   32.252  2338.28   32.124  484.505   3.3283  483.497   3.3221 1.007904 4.702528 
1 1 1    1    4    6 o  570.752   2.7646  3258.07   31.554  3289.66   45.050  3227.65   44.209  573.466   3.9278  568.038   3.8914 5.428406 5.529113 
1 1 1    1    4    7 o  399.731   2.2628  1597.58   18.086  1573.91   25.232  1622.59   25.937  396.688   3.1804  402.775   3.2198 -6.086792 4.525676 
1 1 1    1    4    8 o  277.478   1.4081  769.897   7.8139  762.609   10.964  777.420   11.140  276.143   1.9851  278.812   1.9977 -2.668579 2.816270 
1 1 1    1    4    9 o   88.962   0.9797   78.927   1.7162   77.923   2.2321   80.379   2.6839   88.272   1.2643   89.652   1.4969 -1.380005 1.959356 
1 1 1    1    4   10 o  490.549   2.4004  2407.01   23.549  2420.68   33.512  2393.69   33.100  491.924   3.4062  489.175   3.3832 2.749176 4.800895 
1 1 1    1    4   11 o  350.704   1.9081  1224.50   13.155  1260.97   20.736  1199.94   17.019  355.045   2.9202  346.362   2.4568 8.683197 3.816178 
1 1 1    1    4   12 o  279.370   1.8802  777.482   10.203  794.217   16.617  767.357   12.926  281.763   2.9488  276.978   2.3334 4.784973 3.760388 
1 1 1    1    4   13 o  297.855   1.5370  887.140   9.1548  874.282   12.804  900.588   13.095  295.648   2.1654  300.062   2.1820 -4.414154 3.074086 
1 1 1    1    4   14 o  392.305   2.1259  1538.76   16.492  1533.26   21.734  1546.23   25.321  391.492   2.7758  393.118   3.2205 -1.626099 4.251718 
1 1 1    1    4   15 f  111.490   0.9977  124.321   2.2244  122.440   3.1492  126.195   3.1424  110.648   1.4231  112.332   1.3987 -1.684059 1.995361 
1 1 1    1    4   16 o  371.317   1.8845  1378.89   13.993  1392.11   19.990  1366.18   19.595  373.062   2.6792  369.572   2.6510 3.490082 3.769091 
1 1 1    1    4   17 o   69.740   1.6666   48.999   2.2581   50.203   2.8894   47.111   3.6193   70.850   2.0391   68.630   2.6368 2.219635 3.333266 
1 1 1    1    4   18 o  527.298   2.6081  2781.16   27.502  2801.83   39.189  2761.10   38.606  529.227   3.7025  525.368   3.6742 3.859497 5.216146 
1 1 1    1    4   19 o  358.519   2.0073  1282.37   14.212  1265.62   18.618  1305.77   22.000  355.725   2.6170  361.313   3.0444 -5.587616 4.014623 
1 1 1    1    4   20 o  454.019   2.6420  2061.79   23.988  2079.11   34.207  2045.03   33.649  455.895   3.7516  452.143   3.7211 3.751312 5.284033 
1 1 1    1    4   21 o  432.471   2.3774  1869.59   20.321  1879.02   31.265  1862.69   26.740  433.405   3.6069  431.536   3.0982 1.869537 4.754879 
1 1 1    1    4   22 o  384.374   2.1612  1482.01   16.502  1439.45   24.623  1516.70   22.235  379.345   3.2454  389.404   2.8550 -10.05896 4.322463 
1 1 1    1    4   23 o  201.875   1.4216  406.658   5.7315  424.694   8.3842  390.835   7.8530  206.067   2.0343  197.683   1.9863 8.384506 2.843198 
1 1 1    1    4   24 o  453.473   2.5125  2049.41   22.441  2013.45   29.174  2101.51   35.119  448.636   3.2515  458.310   3.8313 -9.674438 5.025043 
1 1 1    1    4   25 o  101.111   1.7515  102.231   3.5393  102.907   5.1132  101.610   4.9041  101.431   2.5205  100.791   2.4328 0.6405792 3.503088 
1 1 1    1    4   26 o  508.867   2.7776  2589.51   27.948  2578.51   36.813  2604.48   42.938  507.621   3.6260  510.112   4.2087 -2.491516 5.555253 
1 1 1    1    4   27 o  187.246   1.5541  351.112   5.7839  354.396   7.7793  347.053   8.6488  188.229   2.0664  186.262   2.3217 1.966797 3.108114 
1 1 1    1    4   28 o  139.656   1.4924  194.896   4.1663  202.991   6.0004  187.361   5.7894  142.454   2.1061  136.859   2.1151 5.594604 2.984831 
1 1 1    1    4   29 o  145.746   1.6495  212.115   4.8009  219.415   7.0255  205.721   6.5758  148.093   2.3720  143.399   2.2928 4.693741 3.299010 
1 1 1    1    4   30 o   53.049   2.9658   27.764   3.1078   30.861   4.8770   25.647   4.0326   55.497   4.3939   50.601   3.9847 4.895962 5.931687 
1 1 1    1    4   31 o   97.417   1.8731   95.039   3.5870   94.629   5.6097   95.323   4.6654   97.232   2.8847   97.602   2.3900 -0.3703003 3.746155 
1 1 1    1    4   32 o   86.774   1.8418   75.380   3.1956   74.617   4.5553   76.118   4.4840   86.341   2.6380   87.207   2.5709 -0.8661652 3.683529 
1 1 1    1    4   33 o   61.401   2.5959   37.872   3.1470   38.369   4.1475   37.197   4.8313   61.889   3.3508   60.914   3.9657 0.9745789 5.191745 
1 1 1    1    4   34 o  136.319   1.5043  185.965   4.1012  187.592   5.8226  184.363   5.7776  136.911   2.1264  135.728   2.1284 1.183212 3.008596 
1 1 1    1    4   35 o   59.849   2.3663   35.848   2.8297   34.766   3.8988   37.052   4.1135   58.897   3.3098   60.801   3.3828 -1.903297 4.732662 
1 1 1    1    4   36 o   79.409   2.1916   62.870   3.4441   61.126   4.5252   65.271   5.3096   78.116   2.8965   80.701   3.2897 -2.584969 4.383110 
1 1 1    1    4   37 o   85.851   1.9699   73.846   3.3819   73.632   4.8199   74.053   4.7464   85.727   2.8112   85.975   2.7604 -0.2474365 3.939854 
1 1 1    1    4   38 o   94.976   2.1713   90.436   4.1224   86.831   5.8066   94.101   5.8536   93.063   3.1197   96.888   3.0208 -3.825157 4.342524 
1 1 1    1    4   39 o   92.913   1.9901   86.335   3.6932   92.549   5.3651   80.738   5.0916   96.085   2.7919   89.741   2.8368 6.343948 3.980191 
1 1 1    1    4   40 o   69.535   2.5865   48.245   3.5767   51.568   5.4148   45.674   4.7638   71.633   3.7795   67.437   3.5321 4.196808 5.173061 
1 1 1    1    4   41 o   41.023   4.0512   17.068   3.3156   15.878   4.7258   18.222   4.6530   39.591   5.9682   42.455   5.4800 -2.863483 8.102477 
1 1 1    1    4   42 o  112.021   2.0105  125.254   4.4490  121.818   5.8154  130.103   6.9086  110.205   2.6384  113.836   3.0344 -3.630669 4.021091 
1 1 1    1    4   43 f   87.812   2.1576   77.396   3.7865   73.365   5.2762   81.677   5.4372   85.452   3.0872   90.172   3.0149 -4.720398 4.315168 
1 1 1    1    4   44 o   21.932   5.6133   4.0480   3.2388   5.8013   4.5586   2.2608   4.6023   24.183   8.0493   19.680   7.8260 4.502630 11.22663 
1 1 1    1    4   45 o   35.218   4.8228   13.251   3.2711   12.541   4.6527   13.946   4.5997   34.200   7.0432   36.237   6.5903 -2.036129 9.645614 
1 1 1    1    4   46 o   23.236   5.5008   5.1784   3.3001   0.9896   5.0566   8.2864   4.3557   18.862   7.9199   27.609   7.6362 -8.747532 11.00164 
1 1 1    1    4   47 o   62.379   2.7588   39.542   3.4343   43.173   4.9247   36.105   4.7916   65.198   3.7768   59.561   4.0224 5.636703 5.517611 
1 1 1    1    4   48 o   18.702   5.4342   1.6544   3.2308   2.7243   4.9927   0.8836   4.2377   20.213   8.1096   17.191   7.2357 3.022249 10.86837 
1 1 1    1    4   49 o   53.716   3.1335   29.767   3.3660   29.787   4.7954   29.747   4.7260   53.722   4.4631   53.710   4.3996 0.1165390E-01 6.267033 
1 1 1    1    4   50 o   29.049   5.3144   9.7286   3.1785   7.1819   4.5171   12.226   4.4733   25.163   7.9968   32.935   7.0015 -7.771887 10.62872 
1 1 1    1    4   51 o   21.880   5.5573   4.4648   3.4517  -0.0292   5.0834   8.3091   4.7017   17.250   7.5986   26.510   8.1115 -9.259514 11.11467 
1 1 1    1    4   52 o   33.660   5.5802   13.842   3.7668   9.9502   5.3764   17.595   5.2792   28.287   8.6778   39.033   7.0178 -10.74611 11.16033 
1 1 1    1    4   53 o   16.969   5.5434  -2.0303   4.3989  -1.9950   6.6027  -2.0585   5.8986   17.429   8.0522   16.510   7.6211 0.9194546 11.08686 
1 1 1    1    4   54 f   20.229   6.4488   1.2306   5.4029   1.9875   6.7392  -0.1310   9.0390   19.898   8.7572   20.559   9.4689 -0.6607990 12.89763 
1 1 1    1    4   55 o   20.660   9.6076   0.0000   0.0000  ?   ?    0.3211   9.6000  ?   ?    20.660   9.6076      ?      ? 
1 1 1    1    5    0 o  323.354   2.2494  1046.03   14.544  1043.86   20.536  1048.21   20.600  323.017   3.1795  323.690   3.1827 0.000000 0.000000 
1 1 1    1    5    1 f  239.013   1.2016  571.200   5.7428  565.410   8.0293  577.264   8.2172  237.774   1.6884  240.253   1.7101 -2.479355 2.403184 
1 1 1    1    5    2 o  231.419   1.2692  536.702   5.8251  526.729   8.7829  544.535   7.7833  229.494   1.9135  233.344   1.6678 -3.849640 2.538320 
1 1 1    1    5    3 o  542.873   3.0389  2948.32   32.994  2966.56   46.895  2930.43   46.429  544.535   4.3060  541.210   4.2893 3.325012 6.077842 
1 1 1    1    5    4 o  382.043   1.8728  1459.44   14.307  1477.51   20.470  1442.19   20.005  384.354   2.6630  379.731   2.6341 4.622284 3.745622 
1 1 1    1    5    5 o  756.313   3.6499  5723.18   55.209  5732.56   78.201  5713.86   77.955  756.931   5.1656  755.696   5.1578 1.235352 7.299783 
1 1 1    1    5    6 f  505.449   2.8378  2555.14   28.683  2579.84   40.976  2531.41   40.165  507.844   4.0343  503.055   3.9921 4.788666 5.675632 
1 1 1    1    5    7 o  466.006   2.2761  2171.79   21.211  2154.54   29.760  2189.60   30.241  464.126   3.2060  467.886   3.2316 -3.759735 4.552118 
1 1 1    1    5    8 o  159.361   0.9276  253.870   2.9557  257.752   4.2432  250.210   4.1196  160.544   1.3215  158.178   1.3022 2.365967 1.855294 
1 1 1    1    5    9 o  475.738   3.0035  2263.51   27.995  2260.47   36.118  2268.07   44.309  475.360   3.7990  476.117   4.6531 -0.7564697 6.006996 
1 1 1    1    5   10 o  471.308   2.3127  2221.53   21.796  2194.72   30.475  2249.61   31.184  468.398   3.2531  474.217   3.2880 -5.819427 4.625317 
1 1 1    1    5   11 o  228.970   1.2305  524.330   5.6346  525.436   8.0045  523.244   7.9329  229.209   1.7461  228.731   1.7341 0.4782562 2.460917 
1 1 1    1    5   12 f  344.498   2.1372  1191.76   13.908  1173.69   23.909  1200.99   17.098  342.492   3.4904  346.503   2.4672 -4.011261 4.274358 
1 1 1    1    5   13 o   44.038   1.4022   19.385   1.2332   20.916   1.7689   17.936   1.7201   45.730   1.9340   42.347   2.0309 3.383385 2.804479 
1 1 1    1    5   14 o  374.352   2.0427  1400.21   15.106  1390.87   19.834  1413.10   23.310  372.879   2.6596  375.824   3.1011 -2.945129 4.085393 
1 1 1    1    5   15 o  316.915   1.7769  1001.69   11.100  987.711   14.472  1021.66   17.301  314.244   2.3026  319.586   2.7068 -5.341492 3.553733 
1 1 1    1    5   16 o  644.406   3.3974  4155.06   43.334  4161.21   66.234  4150.47   57.299  644.786   5.1361  644.025   4.4485 0.7604980 6.794802 
1 1 1    1    5   17 o  195.752   1.2831  383.326   4.9855  384.043   6.6580  382.410   7.5220  195.962   1.6988  195.543   1.9234 0.4191742 2.566175 
1 1 1    1    5   18 o  249.973   1.4024  624.770   7.0100  632.304   10.036  617.592   9.7959  251.444   1.9956  248.501   1.9710 2.942017 2.804862 
1 1 1    1    5   19 o  312.017   1.9134  973.706   11.940  975.226   16.963  972.213   16.809  312.258   2.7162  311.776   2.6957 0.4823608 3.826851 
1 1 1    1    5   20 o  212.178   1.5411  449.580   6.5311  462.541   9.5337  438.118   8.9654  215.055   2.2166  209.301   2.1417 5.753922 3.082244 
1 1 1    1    5   21 o  348.875   1.8390  1217.05   12.829  1200.96   17.950  1233.85   18.343  346.519   2.5901  351.231   2.6112 -4.712524 3.677935 
1 1 1    1    5   22 o  395.562   2.5146  1571.17   18.810  1547.10   32.265  1583.56   23.151  393.234   4.1025  397.890   2.9092 -4.655609 5.029298 
1 1 1    1    5   23 o  169.102   1.3862  285.579   4.6833  294.831   6.8125  277.288   6.4488  171.695   1.9839  166.509   1.9365 5.185745 2.772319 
1 1 1    1    5   24 o  361.945   2.0894  1312.06   14.994  1323.13   19.980  1297.79   22.687  363.702   2.7468  360.189   3.1493 3.513489 4.178826 
1 1 1    1    5   25 o  224.096   1.4950  502.270   6.7004  499.905   9.4579  504.653   9.4937  223.566   2.1152  224.626   2.1132 -1.059143 2.989969 
1 1 1    1    5   26 o  139.618   1.5998  195.400   4.4227  191.969   6.7161  198.026   5.8769  138.531   2.4240  140.705   2.0884 -2.174057 3.199558 
1 1 1    1    5   27 o  383.922   2.1984  1469.18   16.644  1441.85   21.696  1508.26   25.946  379.619   2.8576  388.225   3.3416 -8.606201 4.396840 
1 1 1    1    5   28 o   84.566   2.0423   71.388   3.4430   69.597   4.6601   73.541   5.1090   83.402   2.7938   85.730   2.9797 -2.327667 4.084589 
1 1 1    1    5   29 o  210.096   1.5809  441.013   6.5624  445.262   10.120  437.929   8.6204  210.961   2.3986  209.230   2.0600 1.731003 3.161803 
1 1 1    1    5   30 o   89.053   1.9640   79.813   3.4719   83.775   4.7063   75.081   5.1427   91.497   2.5718   86.609   2.9689 4.887329 3.927950 
1 1 1    1    5   31 o  155.407   1.5824  241.107   4.8346  244.575   7.5940  238.744   6.2692  156.337   2.4287  154.478   2.0291 1.859070 3.164829 
1 1 1    1    5   32 o   65.124   2.7008   42.555   3.3048   42.335   5.7555   42.663   4.0366   64.975   4.4290   65.273   3.0921 -0.2973328 5.401617 
1 1 1    1    5   33 o  108.167   1.6457  117.061   3.5587  118.418   5.1186  115.792   4.9512  108.772   2.3529  107.562   2.3015 1.210449 3.291394 
1 1 1    1    5   34 o   60.138   2.4279   36.276   2.9056   41.090   4.1616   31.697   4.0587   64.042   3.2491   56.235   3.6087 7.806896 4.855834 
1 1 1    1    5   35 o  166.303   1.5774  277.624   5.2138  269.327   7.7564  284.463   7.0420  164.019   2.3645  168.586   2.0885 -4.566650 3.154812 
1 1 1    1    5   36 o   41.201   4.1675   16.661   3.2759   15.719   4.0145   18.538   5.6670   39.541   5.0764   42.862   6.6108 -3.320660 8.335015 
1 1 1    1    5   37 o  204.309   1.6628  415.874   6.7021  405.624   8.7348  430.546   10.451  201.284   2.1698  207.334   2.5203 -6.049469 3.325631 
1 1 1    1    5   38 o   61.352   2.8205   37.607   3.4342   39.317   5.2374   36.318   4.5486   62.556   4.1862   60.149   3.7811 2.406338 5.641015 
1 1 1    1    5   39 o   73.024   2.3894   53.516   3.4894   52.726   4.9145   54.319   4.9553   72.480   3.3903   73.568   3.3678 -1.088432 4.778737 
1 1 1    1    5   40 o   88.275   2.2829   78.968   3.9572   73.796   6.0971   82.731   5.2015   85.720   3.5564   90.830   2.8633 -5.109589 4.565822 
1 1 1    1    5   41 o   31.081   5.3132   10.256   3.2705   10.035   4.5715   10.488   4.6809   30.740   7.4933   31.422   7.5345 -0.6823978 10.62633 
1 1 1    1    5   42 o   52.258   3.4608   27.434   3.5986   26.093   4.8083   29.143   5.4259   50.832   4.7296   53.684   5.0536 -2.851891 6.921533 
1 1 1    1    5   43 o   99.773   2.1365  100.472   4.2118   96.767   6.4109  103.285   5.5866   98.109   3.2672  101.437   2.7537 -3.328056 4.272928 
1 1 1    1    5   44 o   42.320   4.4930   19.401   3.5286   23.410   4.7146   14.294   5.3205   48.053   4.9056   36.587   7.5289 11.46536 8.986059 
1 1 1    1    5   45 o   91.713   2.2538   84.144   4.0924   80.550   5.3697   89.124   6.3211   89.435   3.0020   93.991   3.3626 -4.556099 4.507698 
1 1 1    1    5   46 o   19.412   5.5536   2.0679   3.3346   1.1100   5.1927   2.7402   4.3501   19.175   8.0373   19.650   7.6664 -0.4749107 11.10728 
1 1 1    1    5   47 o   51.850   3.1499   27.257   3.2515   31.077   4.8366   24.108   4.3920   55.155   4.3846   48.545   4.5236 6.609543 6.299798 
1 1 1    1    5   48 o   41.057   4.4995   18.558   3.4530   15.377   5.3662   20.807   4.5110   37.272   7.4620   44.842   5.0300 -7.569149 8.999025 
1 1 1    1    5   49 o   22.082   5.2928   4.7363   2.9916   7.6919   4.1971   1.6838   4.2652   26.184   7.5805   17.980   7.3886 8.204885 10.58565 
1 1 1    1    5   50 o   36.319   5.2386   15.031   3.6752   14.536   5.3178   15.483   5.0850   35.559   7.6950   37.079   7.1106 -1.520332 10.47723 
1 1 1    1    5   51 o   18.719   5.5014   0.5512   3.7283   5.3212   5.2784  -4.1979   5.2668   22.688   8.5475   14.749   6.9284 7.938468 11.00278 
1 1 1    1    5   52 f   25.274   6.4541   7.4700   4.1184   6.4283   5.2897   9.0735   6.5628   23.644   8.6133   26.905   9.6143 -3.261570 12.90825 
1 1 1    1    5   53 o   25.298   6.7313   8.1428   4.6450   7.4301   6.6014   8.8418   6.5371   24.558   9.4722   26.038   9.5664 -1.479307 13.46250 
1 1 1    1    5   54 o   28.120   7.2762   11.464   5.4485   12.985   6.8389   8.8207   9.0149   30.351   9.8591   25.889   10.704 4.462072 14.55240 
1 1 1    1    5   55 o   16.517   8.1328   0.0000   0.0000  ?   ?  -10.4817   9.3326  ?   ?    16.517   8.1328      ?      ? 
1 1 1    1    6    0 o  199.380   1.4656  397.237   5.8380  408.246   8.4625  387.241   8.0644  202.013   2.0950  196.747   2.0499 0.000000 0.000000 
1 1 1    1    6    1 f  204.922   1.0604  419.499   4.3426  431.177   6.2917  408.875   6.0013  207.643   1.5150  202.201   1.4840 5.441254 2.120746 
1 1 1    1    6    2 o  362.806   1.7828  1316.42   12.936  1323.14   18.373  1309.81   18.216  363.724   2.5257  361.887   2.5168 1.836792 3.565590 
1 1 1    1    6    3 o   42.021   0.7395   17.695   0.6192   17.179   0.9078   18.144   0.8468   41.447   1.0951   42.595   0.9940 -1.147915 1.478990 
1 1 1    1    6    4 f  109.440   0.9097  119.816   1.9904  117.400   2.8318  122.176   2.7981  108.349   1.3068  110.531   1.2658 -2.182159 1.819316 
1 1 1    1    6    5 o  633.386   3.3096  4017.04   41.556  4041.02   55.309  3985.94   62.972  635.577   4.3511  631.195   4.9883 4.381958 6.619267 
1 1 1    1    6    6 o  536.410   2.8176  2877.56   29.913  2882.70   45.741  2873.72   39.540  536.817   4.2604  536.003   3.6884 0.8142090 5.635157 
1 1 1    1    6    7 o  465.591   2.2784  2168.20   21.216  2168.76   29.998  2167.64   30.009  465.652   3.2210  465.531   3.2231 0.1206360 4.556712 
1 1 1    1    6    8 o  747.450   4.1703  5590.87   62.338  5627.93   88.734  5554.75   87.596  749.894   5.9164  745.006   5.8789 4.887329 8.340564 
1 1 1    1    6    9 o  650.479   3.6486  4233.75   47.461  4188.14   66.480  4281.17   67.780  646.908   5.1383  654.050   5.1816 -7.141174 7.297283 
1 1 1    1    6   10 o  282.534   1.4520  798.356   8.2044  801.558   11.658  795.213   11.549  283.095   2.0589  281.973   2.0479 1.122406 2.903960 
1 1 1    1    6   11 o  223.971   1.2152  501.612   5.4425  506.267   7.7778  497.145   7.6184  224.989   1.7285  222.953   1.7085 2.035736 2.430372 
1 1 1    1    6   12 o  217.856   1.4919  475.863   6.0972  471.407   10.643  478.040   7.4391  217.087   2.4512  218.626   1.7013 -1.538696 2.983788 
1 1 1    1    6   13 o  248.173   1.3357  615.809   6.6278  624.317   9.5053  607.758   9.2462  249.840   1.9023  246.506   1.8755 3.334732 2.671328 
1 1 1    1    6   14 o  551.994   2.9236  3055.39   32.044  3101.81   42.999  2997.40   48.054  556.747   3.8616  547.241   4.3906 9.505676 5.847189 
1 1 1    1    6   15 o  222.163   1.2573  493.605   5.5866  490.443   7.8699  496.818   7.9318  221.446   1.7769  222.881   1.7794 -1.434616 2.514692 
1 1 1    1    6   16 o   53.093   1.6523   28.141   1.7526   27.096   2.4106   29.312   2.5527   52.050   2.3157   54.136   2.3577 -2.086472 3.304697 
1 1 1    1    6   17 o  132.963   1.0778  176.562   2.8638  182.558   4.1557  171.139   3.9521  135.110   1.5379  130.816   1.5106 4.293579 2.155671 
1 1 1    1    6   18 o  299.168   1.8445  895.165   11.036  889.975   15.592  900.375   15.623  298.299   2.6135  300.037   2.6034 -1.738037 3.688967 
1 1 1    1    6   19 o  395.370   2.1815  1561.84   17.045  1574.45   26.258  1552.66   22.407  396.740   3.3092  394.000   2.8435 2.740601 4.363064 
1 1 1    1    6   20 o  373.998   2.0943  1400.62   15.537  1411.59   20.734  1386.57   23.465  375.676   2.7595  372.320   3.1512 3.355286 4.188684 
1 1 1    1    6   21 o  361.764   1.8987  1308.92   13.737  1314.11   19.544  1303.85   19.312  362.472   2.6959  361.055   2.6744 1.417267 3.797403 
1 1 1    1    6   22 o  144.321   1.4847  209.884   4.2085  199.500   6.5152  217.318   5.5129  141.233   2.3066  147.409   1.8699 -6.176392 2.969321 
1 1 1    1    6   23 o  213.067   1.4349  453.516   6.1108  469.632   8.8310  438.710   8.4645  216.695   2.0377  209.440   2.0207 7.255157 2.869750 
1 1 1    1    6   24 o   40.946   3.5670   16.745   2.9175   17.913   4.2290   15.684   4.0301   42.306   4.9981   39.585   5.0904 2.721077 7.133940 
1 1 1    1    6   25 o  352.558   1.9077  1243.34   13.451  1243.98   19.088  1242.72   18.958  352.647   2.7064  352.470   2.6893 0.1769409 3.815307 
1 1 1    1    6   26 f  200.704   1.5780  402.661   6.3017  400.273   8.4805  405.605   9.4168  200.043   2.1197  201.365   2.3382 -1.322342 3.156004 
1 1 1    1    6   27 o  293.086   1.6934  859.217   9.9253  866.269   14.148  852.381   13.928  294.270   2.4038  291.902   2.3858 2.367554 3.386781 
1 1 1    1    6   28 o   67.916   2.3423   45.836   3.1587   43.626   4.1830   48.769   4.8184   66.027   3.1677   69.805   3.4513 -3.778229 4.684611 
1 1 1    1    6   29 o  120.466   1.6651  145.261   3.9808  145.748   5.3142  144.638   6.0090  120.700   2.2014  120.232   2.4989 0.4678574 3.330296 
1 1 1    1    6   30 o  114.241   1.7267  130.209   3.8968  128.197   5.1067  133.014   6.0292  113.193   2.2557  115.289   2.6148 -2.095901 3.453360 
1 1 1    1    6   31 o  166.811   1.4445  278.392   4.8190  274.306   6.8006  282.513   6.8296  165.581   2.0536  168.041   2.0321 -2.459885 2.889052 
1 1 1    1    6   32 o   96.350   1.8522   92.518   3.5373   95.890   5.4164   90.010   4.6709   97.869   2.7672   94.831   2.4627 3.037262 3.704365 
1 1 1    1    6   33 o  122.050   1.6776  148.895   4.0439  150.346   6.2454  147.848   5.3065  122.553   2.5480  121.547   2.1829 1.005981 3.355228 
1 1 1    1    6   34 f   69.755   2.5368   48.777   3.5383   47.558   4.9969   50.002   5.0110   68.879   3.6273   70.630   3.5473 -1.751366 5.073525 
1 1 1    1    6   35 o   90.597   1.9540   82.237   3.5250   82.562   4.7722   81.847   5.2293   90.800   2.6278   90.393   2.8925 0.4071579 3.907981 
1 1 1    1    6   36 f  102.727   1.7487  105.675   3.5922  108.043   5.0848  103.316   5.0755  103.877   2.4475  101.577   2.4983 2.300545 3.497421 
1 1 1    1    6   37 o  172.123   1.6523  297.073   5.6378  293.562   8.5338  299.793   7.5100  171.203   2.4923  173.043   2.1700 -1.839920 3.304598 
1 1 1    1    6   38 o  127.156   1.6472  162.089   4.1845  154.802   5.9518  169.213   5.8844  124.321   2.3937  129.990   2.2634 -5.668777 3.294373 
1 1 1    1    6   39 o   93.862   2.1062   88.033   3.9333   85.369   5.2664   91.395   5.9150   92.273   2.8537   95.451   3.0985 -3.178429 4.212393 
1 1 1    1    6   40 f  131.287   1.6897  172.613   4.4349  179.698   6.3381  165.818   6.2077  133.928   2.3663  128.647   2.4127 5.280899 3.379393 
1 1 1    1    6   41 o   51.004   3.5364   25.966   3.5847   30.140   5.4077   22.694   4.7876   54.621   4.9502   47.387   5.0517 7.234779 7.072771 
1 1 1    1    6   42 o   32.730   5.0786   11.250   3.3300   14.791   4.7513   7.8315   4.6685   38.127   6.2309   27.333   8.0215 10.79465 10.15721 
1 1 1    1    6   43 o   23.342   5.7904   4.6793   3.3799   7.1287   5.1687   2.8496   4.4674   26.493   8.5679   20.192   7.7914 6.300377 11.58079 
1 1 1    1    6   44 o  101.034   1.9551  102.543   3.9507  102.375   5.5951  102.711   5.5791  100.951   2.7712  101.118   2.7587 -0.1673584 3.910236 
1 1 1    1    6   45 o   37.724   4.4726   15.319   3.2039   18.324   4.3754   11.846   4.7044   42.348   5.1661   33.099   7.3025 9.248150 8.945106 
1 1 1    1    6   46 o   66.207   2.6799   44.513   3.5405   43.104   5.1325   45.792   4.8904   65.170   3.9378   67.244   3.6363 -2.074036 5.359901 
1 1 1    1    6   47 o   16.808   5.1676  -0.2617   3.2230  -0.5789   4.3467   0.1258   4.8037   16.098   7.0590   17.518   7.5488 -1.419804 10.33512 
1 1 1    1    6   48 o   59.878   3.0571   37.318   3.5951   33.159   5.4261   40.571   4.7998   56.690   4.7857   63.065   3.8054 -6.374947 6.114251 
1 1 1    1    6   49 o   28.725   5.7641   9.4456   3.4635   8.7426   5.2256   9.9965   4.6254   27.744   8.5642   29.706   7.7170 -1.961809 11.52818 
1 1 1    1    6   50 o   49.295   3.9820   25.832   3.9091   22.836   5.4255   29.068   5.6372   46.194   5.8724   52.395   5.3795 -6.200531 7.963950 
1 1 1    1    6   51 o   29.683   5.4599   10.043   3.7467   3.2015   5.1927   17.473   5.4114   20.286   8.2158   39.079   7.1931 -18.79268 10.91971 
1 1 1    1    6   52 o   19.503   5.8418   1.6810   4.2094   4.9936   5.3861  -3.5172   6.7471   21.963   8.5384   17.042   7.9751 4.921232 11.68361 
1 1 1    1    6   53 o   41.256   6.2827   21.721   5.0293   19.169   6.8328   24.738   7.4295   38.359   9.0434   44.153   8.7239 -5.794052 12.56540 
1 1 1    1    6   54 o   18.702   6.0271  -1.7275   5.3784   3.6958   6.8080 -10.7318   8.7724   21.141   9.0448   16.264   7.9685 4.877230 12.05425 
1 1 1    1    6   55 o   15.109   5.3533 -17.9039   6.9442 -21.7433   10.198 -14.5842   9.4824   14.716   7.4219   15.501   7.7168 -0.7851887 10.70668 
1 1 1    1    7    0 o  775.749   5.2949  6016.79   82.068  5876.21  113.384  6171.49  118.940  766.246   7.4002  785.252   7.5749 0.000000 0.000000 
1 1 1    1    7    1 o  238.653   1.2210  569.418   5.8268  577.152   8.3472  562.068   8.1374  240.233   1.7373  237.073   1.7162 3.159973 2.442069 
1 1 1    1    7    2 f  737.652   3.5609  5443.87   52.533  5463.69   74.564  5424.34   74.025  738.984   5.0450  736.319   5.0267 2.664795 7.121782 
1 1 1    1    7    3 o  337.921   1.6764  1141.56   11.326  1159.77   16.265  1124.43   15.780  340.535   2.3882  335.307   2.3531 5.228485 3.352703 
1 1 1    1    7    4 o  371.279   1.9801  1378.60   14.533  1378.20   19.148  1379.15   22.319  371.219   2.5791  371.338   3.0053 -0.1198425 3.960210 
1 1 1    1    7    5 o  313.059   1.6971  979.018   10.503  987.665   16.161  972.694   13.820  314.252   2.5713  311.866   2.2158 2.385895 3.394273 
1 1 1    1    7    6 o  140.803   0.8660  198.264   2.4387  198.631   3.4410  197.894   3.4567  140.934   1.2208  140.673   1.2286 0.2616577 1.731998 
1 1 1    1    7    7 o  407.869   2.4703  1666.17   19.010  1657.58   32.845  1670.49   23.311  407.059   4.0344  408.679   2.8521 -1.619598 4.940698 
1 1 1    1    7    8 o  739.128   4.3805  5469.85   61.070  5471.58   74.828  5466.41  105.683  739.435   5.0598  738.822   7.1521 0.6138306 8.760975 
1 1 1    1    7    9 o  332.203   1.8090  1102.53   11.876  1095.41   15.612  1112.32   18.296  330.937   2.3588  333.469   2.7433 -2.532501 3.617944 
1 1 1    1    7   10 o  151.533   0.9494  229.629   2.8773  231.410   4.0851  227.876   4.0533  152.116   1.3428  150.950   1.3426 1.165833 1.898837 
1 1 1    1    7   11 o  245.478   1.3093  602.683   6.4279  600.466   9.0646  604.925   9.1164  245.024   1.8497  245.932   1.8534 -0.9080200 2.618537 
1 1 1    1    7   12 o  420.088   2.9746  1766.08   24.990  1750.46   35.031  1782.27   35.659  418.198   4.1883  421.978   4.2252 -3.779877 5.949286 
1 1 1    1    7   13 o  124.473   0.9587  154.810   2.3855  159.170   3.4430  150.784   3.3082  126.157   1.3646  122.789   1.3471 3.367912 1.917487 
1 1 1    1    7   14 o  424.123   2.1200  1799.12   17.980  1779.09   25.166  1820.00   25.699  421.713   2.9838  426.533   3.0125 -4.819244 4.240080 
1 1 1    1    7   15 o  278.004   1.6081  770.911   8.8122  760.957   11.489  785.135   13.734  275.834   2.0826  280.173   2.4509 -4.339661 3.216269 
1 1 1    1    7   16 o  139.117   1.1357  193.664   3.1458  194.788   4.2592  192.314   4.6664  139.561   1.5259  138.672   1.6825 0.8897858 2.271430 
1 1 1    1    7   17 o  394.834   2.1660  1559.97   16.931  1554.76   25.829  1563.90   22.419  394.248   3.2758  395.420   2.8348 -1.171265 4.332075 
1 1 1    1    7   18 o  551.221   3.1387  3039.93   34.602  3036.28   48.917  3043.57   48.953  550.890   4.4398  551.552   4.4378 -0.6611938 6.277415 
1 1 1    1    7   19 o  221.512   1.3366  490.572   5.9194  495.918   8.5055  485.550   8.2433  222.682   1.9098  220.343   1.8706 2.339767 2.673241 
1 1 1    1    7   20 o  246.883   1.5579  609.921   7.6204  612.068   10.117  607.106   11.585  247.387   2.0448  246.378   2.3510 1.009109 3.115888 
1 1 1    1    7   21 o  314.788   1.7107  991.063   10.770  992.158   15.304  989.989   15.158  314.960   2.4296  314.616   2.4089 0.3440857 3.421344 
1 1 1    1    7   22 o  359.052   1.9015  1289.18   13.653  1272.92   19.102  1306.16   19.520  356.738   2.6773  361.366   2.7009 -4.628082 3.803005 
1 1 1    1    7   23 o  188.647   1.5067  355.507   5.6080  358.499   8.6910  353.372   7.3406  189.324   2.2953  187.970   1.9526 1.354111 3.013451 
1 1 1    1    7   24 o  553.156   2.7654  3060.73   30.588  3024.50   42.777  3098.64   43.757  549.809   3.8902  556.504   3.9314 -6.695007 5.530757 
1 1 1    1    7   25 o  182.979   1.6660  334.946   6.0960  340.464   8.6025  329.380   8.6398  184.494   2.3314  181.465   2.3806 3.029022 3.332029 
1 1 1    1    7   26 o   33.404   4.4021   11.466   2.8620   10.604   4.2145   12.204   3.8990   31.906   6.8056   34.902   5.5855 -2.996862 8.804215 
1 1 1    1    7   27 o  415.141   2.3384  1726.47   19.253  1738.92   25.671  1710.47   29.107  416.873   3.0789  413.409   3.5203 3.463989 4.676806 
1 1 1    1    7   28 o  128.837   1.6207  166.681   4.1375  161.158   6.2356  171.025   5.5304  126.920   2.4565  130.755   2.1148 -3.834976 3.241417 
1 1 1    1    7   29 o  137.604   1.4841  189.425   4.0843  188.494   5.7625  190.364   5.7896  137.264   2.0990  137.944   2.0986 -0.6791992 2.968152 
1 1 1    1    7   30 o  112.447   1.6930  126.744   3.7848  128.661   5.1030  124.401   5.6425  113.397   2.2501  111.496   2.5304 1.901070 3.386078 
1 1 1    1    7   31 o  111.900   1.7111  125.317   3.8097  125.413   5.1345  125.199   5.6825  111.952   2.2932  111.848   2.5403 0.1040192 3.422216 
1 1 1    1    7   32 o  150.939   1.8415  228.294   5.1618  227.425   9.1960  228.694   6.2370  150.700   3.0511  151.178   2.0628 -0.4776611 3.682981 
1 1 1    1    7   33 o   77.714   2.0027   60.525   3.1098   57.879   4.4193   63.121   4.3769   76.027   2.9064   79.400   2.7562 -3.373398 4.005490 
1 1 1    1    7   34 o   45.963   3.6685   21.432   3.3036   16.304   4.6174   26.811   4.7287   40.251   5.7357   51.675   4.5754 -11.42429 7.337072 
1 1 1    1    7   35 o   94.871   2.0570   90.127   3.9008   91.074   5.6242   89.248   5.4149   95.349   2.9493   94.393   2.8683 0.9560852 4.114037 
1 1 1    1    7   36 o   42.267   3.9569   17.868   3.1642   12.564   4.1917   24.895   4.8245   34.770   6.2556   49.765   4.8473 -14.99525 7.913857 
1 1 1    1    7   37 o   87.118   2.1211   76.385   3.6405   74.166   5.6135   77.996   4.7826   86.003   3.2635   88.233   2.7102 -2.229652 4.242169 
1 1 1    1    7   38 o   86.952   2.0485   75.797   3.5602   72.413   5.0150   79.236   5.0550   84.991   2.9503   88.912   2.8427 -3.921432 4.096961 
1 1 1    1    7   39 o   87.491   2.5122   76.551   4.2377   75.680   5.3128   78.073   7.0261   86.858   3.0583   88.124   3.9865 -1.266129 5.024462 
1 1 1    1    7   40 o  101.872   1.9161  104.012   3.9024  107.986   5.5525  100.133   5.4856  103.798   2.6747   99.946   2.7443 3.851639 3.832122 
1 1 1    1    7   41 f   59.103   3.5351   33.851   3.9811   40.101   6.9805   30.838   4.8466   62.905   5.5485   55.301   4.3819 7.603573 7.070144 
1 1 1    1    7   42 o   82.754   2.3612   69.358   3.8735   63.871   5.7270   73.985   5.2588   79.680   3.5937   85.828   3.0636 -6.147247 4.722328 
1 1 1    1    7   43 o   30.334   6.0789   9.3818   3.7502   8.0155   4.6931   11.796   6.2378   27.561   8.0279   33.107   9.1303 -5.545691 12.15773 
1 1 1    1    7   44 o   48.467   3.7824   24.552   3.5615   28.046   4.7531   20.079   5.3781   52.627   4.5158   44.306   6.0692 8.320786 7.564877 
1 1 1    1    7   45 o   18.696   5.4425   1.0133   3.3191   3.2281   4.9947  -0.7381   4.4416   21.120   8.2199   16.272   7.1355 4.848194 10.88496 
1 1 1    1    7   46 o   17.427   5.1558   0.7747   3.0481  -0.5527   4.4054   1.9937   4.2217   16.300   7.1275   18.555   7.4517 -2.254093 10.31164 
1 1 1    1    7   47 o   26.549   5.4769   7.7037   3.2987   10.998   4.5381   4.0126   4.8034   31.551   7.3260   21.546   8.1435 10.00464 10.95386 
1 1 1    1    7   48 o   18.225   5.1141   0.9353   3.0689  -2.8311   4.2475   5.0493   4.4391   14.040   6.4756   22.410   7.9172 -8.370309 10.22821 
1 1 1    1    7   49 o   17.801   5.5938  -0.9028   3.9817  -1.6436   5.9639  -0.3071   5.3483   17.781   7.9986   17.820   7.8221 -0.3845024E-01 11.18766 
1 1 1    1    7   50 o   33.963   5.9492   13.882   4.0369   15.461   5.4209   11.916   6.0487   36.607   7.6525   31.319   9.1112 5.288538 11.89848 
1 1 1    1    7   51 o   17.983   5.6147  -1.8559   4.0282  -5.6690   5.1798   3.9789   6.4074   13.836   6.6223   22.131   9.0688 -8.294719 11.22931 
1 1 1    1    7   52 o   33.394   6.5593   14.367   4.8556   20.910   7.0295   8.3965   6.7149   40.792   8.8643   25.995   9.6708 14.79617 13.11868 
1 1 1    1    7   53 o   23.082   6.3909   5.0022   4.6883   10.598   6.6768  -0.4405   6.5847   27.898   9.7240   18.267   8.2957 9.631607 12.78181 
1 1 1    1    7   54 o   23.523   7.0893   5.1757   5.6151   2.8073   6.9532   9.6160   9.5207   20.587   8.9784   26.459   10.974 -5.872486 14.17852 
1 1 1    1    7   55 o   27.648   7.5907   11.985   5.7377   8.6761   7.0383   18.541   9.9069   24.192   9.6597   31.104   11.712 -6.912537 15.18131 
1 1 1    1    8    0 o  150.553   1.2414  226.739   3.7366  228.843   5.3167  224.685   5.2526  151.243   1.7582  149.862   1.7530 0.000000 0.000000 
1 1 1    1    8    1 o  645.510   3.1262  4168.13   40.358  4145.17   56.774  4191.59   57.380  643.714   4.4099  647.307   4.4322 -3.593079 6.252331 
1 1 1    1    8    2 o  429.921   2.1078  1848.62   18.124  1846.33   25.604  1850.92   25.658  429.654   2.9796  430.187   2.9822 -0.5334167 4.215598 
1 1 1    1    8    3 o   82.376   0.7685   67.565   1.2576   65.466   1.6723   70.297   1.9080   80.910   1.0334   83.842   1.1378 -2.931618 1.537091 
1 1 1    1    8    4 o  758.293   3.7817  5762.97   55.695  5712.41   90.068  5794.27   70.869  755.545   5.9605  761.041   4.6560 -5.496704 7.563468 
1 1 1    1    8    5 o  280.011   1.7696  779.828   9.2838  796.515   16.367  771.912   11.273  282.201   2.9000  277.821   2.0288 4.379944 3.539164 
1 1 1    1    8    6 o  215.022   1.2418  462.232   5.2907  463.463   8.0549  461.298   7.0165  215.273   1.8709  214.772   1.6335 0.5013275 2.483634 
1 1 1    1    8    7 o  566.062   2.9789  3207.02   33.396  3214.10   44.275  3197.68   50.868  566.807   3.9056  565.317   4.4990 1.489929 5.957781 
1 1 1    1    8    8 o  416.285   2.2278  1728.19   18.283  1702.54   23.837  1764.82   28.494  412.558   2.8890  420.013   3.3921 -7.454895 4.455613 
1 1 1    1    8    9 o  269.154   1.3994  724.550   7.5331  722.852   10.626  726.266   10.681  268.837   1.9763  269.471   1.9819 -0.6339722 2.798848 
1 1 1    1    8   10 o  178.305   1.3232  317.788   4.3679  317.472   5.2601  318.491   7.8392  178.168   1.4762  178.443   2.1966 -0.2745514 2.646497 
1 1 1    1    8   11 o  289.083   1.4986  835.787   8.6635  828.871   12.158  842.920   12.348  287.869   2.1117  290.298   2.1268 -2.428894 2.997122 
1 1 1    1    8   12 o  256.903   1.4766  660.803   7.5212  654.959   11.384  665.329   10.019  255.890   2.2245  257.915   1.9423 -2.025406 2.953131 
1 1 1    1    8   13 o   56.631   1.2311   32.122   1.3923   33.519   1.9476   30.662   1.9911   57.892   1.6821   55.369   1.7981 2.522335 2.462233 
1 1 1    1    8   14 o  122.417   1.0012  149.749   2.4496  152.977   3.5431  146.794   3.3904  123.679   1.4324  121.154   1.3992 2.524872 2.002375 
1 1 1    1    8   15 o  120.144   1.4372  144.384   3.4528  146.683   4.8714  142.062   4.8946  121.105   2.0112  119.182   2.0534 1.923248 2.874303 
1 1 1    1    8   16 o  696.634   3.6664  4856.10   50.561  4853.02   66.881  4860.22   77.239  696.413   4.8019  696.855   5.5420 -0.4426880 7.332884 
1 1 1    1    8   17 f  424.158   2.4595  1799.51   20.863  1810.93   29.713  1788.41   29.300  425.484   3.4917  422.832   3.4647 2.652618 4.918984 
1 1 1    1    8   18 o  316.027   1.6759  998.863   10.593  996.551   14.967  1001.18   14.993  315.660   2.3708  316.393   2.3694 -0.7327271 3.351785 
1 1 1    1    8   19 o  181.552   1.2339  329.611   4.4800  326.799   6.3009  332.486   6.3712  180.769   1.7428  182.335   1.7471 -1.566132 2.467738 
1 1 1    1    8   20 o  555.906   2.9808  3085.76   32.717  3054.93   42.869  3128.77   50.632  552.607   3.8788  559.206   4.5271 -6.599426 5.961542 
1 1 1    1    8   21 o  116.156   1.3868  134.922   3.2215  136.932   4.5825  132.957   4.5298  117.011   1.9582  115.300   1.9643 1.710960 2.773636 
1 1 1    1    8   22 o  322.927   1.7592  1042.98   11.361  1046.99   16.171  1039.08   15.964  323.539   2.4991  322.314   2.4765 1.224823 3.518318 
1 1 1    1    8   23 o  359.853   2.3690  1295.37   15.971  1295.59   28.017  1295.27   19.438  359.852   3.8929  359.854   2.7008 -0.2502441E-02 4.738055 
1 1 1    1    8   24 o  240.023   1.5135  576.188   7.2653  569.514   10.246  582.938   10.304  238.624   2.1468  241.421   2.1341 -2.796341 3.027041 
1 1 1    1    8   25 o  149.191   1.7728  219.443   4.9312  214.021   5.9410  231.453   8.8417  146.279   2.0307  152.103   2.9065 -5.823715 3.545622 
1 1 1    1    8   26 o  315.628   1.7692  996.517   11.167  1002.38   15.918  990.835   15.670  316.542   2.5144  314.715   2.4895 1.827087 3.538349 
1 1 1    1    8   27 o   23.780   5.6175   5.3123   3.1509   6.0854   4.4764   4.5530   4.4361   24.904   7.9654   22.655   7.9233 2.248537 11.23506 
1 1 1    1    8   28 o  180.705   1.4280  326.616   5.1607  322.098   7.2613  331.228   7.3358  179.442   2.0233  181.967   2.0157 -2.525406 2.856006 
1 1 1    1    8   29 o  241.613   1.5367  583.823   7.4242  572.875   10.371  595.331   10.633  239.291   2.1670  243.935   2.1794 -4.644287 3.073398 
1 1 1    1    8   30 o  138.155   1.5935  191.005   4.3701  191.215   5.8364  190.738   6.5930  138.246   2.1109  138.064   2.3876 0.1817627 3.186941 
1 1 1    1    8   31 f   74.611   2.0365   55.699   3.0379   56.837   4.3652   54.630   4.2305   75.350   2.8967   73.873   2.8634 1.476799 4.073014 
1 1 1    1    8   32 o  174.642   1.5746  303.881   5.4206  313.044   8.4683  297.520   7.0553  176.852   2.3942  172.432   2.0458 4.420166 3.149214 
1 1 1    1    8   33 o  102.538   1.8425  105.084   3.7261  106.298   5.7859  104.224   4.8707  103.034   2.8077  102.042   2.3866 0.9918365 3.685011 
1 1 1    1    8   34 o  205.577   1.6093  421.117   6.5437  410.549   8.5878  435.746   10.104  202.530   2.1201  208.624   2.4217 -6.094177 3.218611 
1 1 1    1    8   35 o  193.621   1.5085  375.144   5.8393  378.243   8.3949  372.240   8.1276  194.394   2.1592  192.849   2.1072 1.544617 3.017083 
1 1 1    1    8   36 o   32.078   5.2386   10.776   3.3370   14.196   4.8393   7.6746   4.6077   36.906   6.8122   27.250   7.9602 9.656286 10.47713 
1 1 1    1    8   37 o  151.814   1.6768  231.451   5.0447  225.850   7.6188  235.823   6.7318  150.158   2.5369  153.470   2.1932 -3.311768 3.353524 
1 1 1    1    8   38 o   86.827   2.0589   75.459   3.5722   78.453   5.1879   72.759   4.9259   88.461   2.9323   85.194   2.8910 3.267433 4.117827 
1 1 1    1    8   39 o  111.999   1.8003  125.673   4.0268  126.531   5.8651  124.907   5.5384  112.354   2.6101  111.643   2.4804 0.7107086 3.600676 
1 1 1    1    8   40 o   74.376   2.4460   55.455   3.6326   60.039   5.2340   51.195   5.0458   77.343   3.3836   71.408   3.5331 5.935341 4.891973 
1 1 1    1    8   41 o   35.433   5.2397   13.379   3.8769   4.5231   5.3930   22.850   5.5770   23.421   8.6760   47.445   5.8774 -24.02399 10.47933 
1 1 1    1    8   42 o   18.896   5.5003   1.0297   3.4394  -1.2851   5.1527   2.8898   4.6191   17.319   7.6370   20.472   7.9178 -3.153084 11.00068 
1 1 1    1    8   43 o   68.404   2.8495   47.237   3.8363   47.454   5.0068   46.930   5.9702   68.647   3.6468   68.162   4.3794 0.4844818 5.698974 
1 1 1    1    8   44 o   28.471   5.6971   8.4160   3.4278   6.2247   4.5744   11.222   5.1766   24.738   8.0632   32.205   8.0506 -7.466690 11.39419 
1 1 1    1    8   45 o   37.793   4.3324   15.112   3.1503   17.709   4.4198   12.431   4.4915   41.569   5.3162   34.018   6.8423 7.551453 8.664800 
1 1 1    1    8   46 o   78.735   2.2724   62.710   3.5748   60.030   5.0812   65.338   5.0304   77.045   3.2975   80.424   3.1274 -3.379349 4.544713 
1 1 1    1    8   47 o   33.864   4.6590   12.330   3.0878   10.220   4.2839   14.611   4.4548   30.383   7.1589   37.345   5.9644 -6.961954 9.317995 
1 1 1    1    8   48 o   46.353   3.9251   22.652   3.5624   23.322   4.6398   21.689   5.5601   47.429   4.8913   45.277   6.1401 2.151516 7.850185 
1 1 1    1    8   49 o   46.266   4.5911   23.007   4.1895   22.022   6.3799   23.754   5.5551   45.112   7.0713   47.420   5.8573 -2.308437 9.182108 
1 1 1    1    8   50 o   20.063   5.7671   2.8965   3.6469   1.8555   5.2620   3.8586   5.0589   19.170   8.0655   20.957   8.2454 -1.786697 11.53430 
1 1 1    1    8   51 o   16.759   5.7081  -6.0402   4.2082  -7.1563   4.7083  -1.6081   9.3828   12.291   5.9842   21.226   9.7221 -8.934992 11.41618 
1 1 1    1    8   52 o   27.822   6.7968   10.155   4.6077   10.610   6.5483   9.7094   6.4847   28.342   9.6473   27.301   9.5767 1.040873 13.59353 
1 1 1    1    8   53 o   21.509   6.3094   3.2348   4.7506   8.2749   6.7896  -1.5993   6.6494   25.370   9.6544   17.649   8.1258 7.720358 12.61887 
1 1 1    1    8   54 o   20.836   6.3273   2.8278   4.8925   6.2573   6.9507  -0.5398   6.8877   23.287   9.4778   18.385   8.3853 4.902468 12.65467 
1 1 1    1    9    0 o  287.159   2.0637  824.926   11.850  825.473   16.795  824.383   16.721  287.254   2.9241  287.065   2.9130 0.000000 0.000000 
1 1 1    1    9    1 o  752.802   3.9300  5666.89   58.515  5645.86   77.153  5695.37   89.781  751.192   5.1354  754.411   5.9504 -3.218384 7.859978 
1 1 1    1    9    2 o  908.462   4.7288  8273.81   85.261  8371.60  114.118  8150.25  128.274  914.601   6.2387  902.322   7.1080 12.27887 9.457508 
1 1 1    1    9    3 o  274.692   1.4053  753.589   7.7129  777.138   11.213  732.439   10.626  278.760   2.0112  270.625   1.9633 8.134979 2.810588 
1 1 1    1    9    4 f  277.056   1.5323  767.147   8.3934  771.245   12.899  764.138   11.054  277.696   2.3224  276.418   1.9995 1.278137 3.064567 
1 1 1    1    9    5 f  314.780   1.7119  990.275   10.690  996.834   16.207  985.224   14.222  315.699   2.5669  313.862   2.2657 1.837952 3.423778 
1 1 1    1    9    6 o  257.112   1.6654  653.965   7.8692  643.211   9.3865  679.401   14.436  253.602   1.8506  260.622   2.7695 -7.019562 3.330880 
1 1 1    1    9    7 o  404.273   2.1680  1635.61   17.362  1639.88   23.035  1629.99   26.418  404.894   2.8446  403.651   3.2723 1.242523 4.335908 
1 1 1    1    9    8 o  231.589   1.5546  535.050   6.7021  532.649   8.1021  540.251   11.928  230.777   1.7554  232.400   2.5662 -1.623428 3.109121 
1 1 1    1    9    9 o  320.191   1.6321  1024.84   10.446  1006.07   14.504  1045.08   15.059  317.146   2.2866  323.236   2.3294 -6.089661 3.264137 
1 1 1    1    9   10 o  247.084   1.3219  610.601   6.5322  609.094   9.2037  612.130   9.2724  246.777   1.8648  247.391   1.8740 -0.6141510 2.643754 
1 1 1    1    9   11 o  405.809   2.1869  1646.47   17.556  1655.25   26.921  1639.98   23.157  406.735   3.3095  404.883   2.8597 1.852264 4.373807 
1 1 1    1    9   12 o  302.518   1.6949  914.582   10.142  921.041   15.565  909.816   13.369  303.440   2.5648  301.597   2.2165 1.842896 3.389822 
1 1 1    1    9   13 o  140.705   1.2907  199.632   3.3474  193.798   6.0064  202.260   4.0314  139.198   2.1575  142.212   1.4174 -3.014114 2.581435 
1 1 1    1    9   14 o  190.348   1.3147  362.370   5.0045  362.235   7.1316  362.501   7.0246  190.313   1.8736  190.384   1.8449 -0.7012939E-01 2.629454 
1 1 1    1    9   15 o  128.935   1.1488  165.712   2.9190  163.155   3.8013  169.387   4.5569  127.728   1.4880  130.143   1.7507 -2.414879 2.297678 
1 1 1    1    9   16 o  448.067   2.2419  2008.17   20.091  2008.32   28.436  2008.02   28.389  448.084   3.1731  448.050   3.1681 0.3344727E-01 4.483873 
1 1 1    1    9   17 o  238.793   1.5649  570.273   7.4733  572.139   10.622  568.443   10.516  239.180   2.2205  238.406   2.2056 0.7735596 3.129720 
1 1 1    1    9   18 o  178.922   1.2139  320.043   4.3429  313.219   6.0774  327.164   6.2084  176.973   1.7170  180.870   1.7163 -3.896576 2.427708 
1 1 1    1    9   19 o  542.342   2.6889  2942.00   29.163  2915.65   40.887  2969.30   41.609  539.870   3.7867  544.813   3.8186 -4.943237 5.377865 
1 1 1    1    9   20 o  339.754   1.8033  1153.92   12.248  1174.53   17.630  1134.70   17.029  342.683   2.5723  336.824   2.5279 5.859741 3.606533 
1 1 1    1    9   21 o  184.786   1.4545  341.673   5.3277  342.778   7.0846  340.234   8.0828  185.132   1.9134  184.440   2.1912 0.6917419 2.908997 
1 1 1    1    9   22 o  284.724   1.6243  810.680   9.2490  799.846   12.976  821.868   13.187  282.791   2.2943  286.657   2.3001 -3.866455 3.248692 
1 1 1    1    9   23 o  139.445   1.8416  195.195   4.7084  192.737   8.5646  196.260   5.6366  138.807   3.0851  140.083   2.0119 -1.275726 3.683112 
1 1 1    1    9   24 o   25.823   5.5256   6.7303   3.0746   6.4445   4.7543   6.9357   4.0309   25.657   8.2093   25.988   7.3985 -0.3314857 11.05125 
1 1 1    1    9   25 o  258.348   1.7103  667.105   8.7335  664.075   11.492  671.246   13.436  257.661   2.2301  259.035   2.5935 -1.374542 3.420510 
1 1 1    1    9   26 o  299.458   1.8423  899.265   10.974  919.097   14.857  875.457   16.278  303.108   2.4508  295.809   2.7514 7.298340 3.684652 
1 1 1    1    9   27 o  168.778   1.5291  284.793   5.1069  286.043   7.8205  283.864   6.7432  169.096   2.3124  168.459   2.0014 0.6373901 3.058289 
1 1 1    1    9   28 o   69.571   2.1297   48.449   2.9627   49.097   4.1658   47.786   4.2145   70.043   2.9738   69.100   3.0496 0.9431992 4.259480 
1 1 1    1    9   29 o  101.408   1.7555  102.311   3.5365   98.120   4.6961  107.802   5.3752   99.026   2.3712  103.791   2.5894 -4.764801 3.511070 
1 1 1    1    9   30 o  183.973   1.4425  338.438   5.3048  343.958   7.6514  333.328   7.3613  185.416   2.0633  182.531   2.0165 2.885468 2.885025 
1 1 1    1    9   31 o   89.643   1.9448   80.706   3.4613   82.821   4.6584   78.099   5.1717   90.964   2.5605   88.321   2.9278 2.643410 3.889514 
1 1 1    1    9   32 o  114.387   1.5690  130.950   3.5889  130.708   5.1227  131.184   5.0295  114.283   2.2413  114.492   2.1964 -0.2096634 3.138071 
1 1 1    1    9   33 o  121.651   2.5857  152.875   4.8193  141.303   11.168  155.523   5.3423  118.642   4.7066  124.659   2.1428 -6.016754 5.171377 
1 1 1    1    9   34 o   53.007   2.9160   28.522   3.0504   30.873   4.1085   25.634   4.5537   55.487   3.7022   50.527   4.5062 4.960270 5.832006 
1 1 1    1    9   35 o  154.927   1.8670  239.338   5.4183  237.458   6.5818  243.291   9.5442  154.025   2.1366  155.829   3.0624 -1.803955 3.734090 
1 1 1    1    9   36 o   99.854   1.9394  100.014   3.8348   98.980   5.8336  100.801   5.0887   99.386   2.9348  100.322   2.5362 -0.9362717 3.878865 
1 1 1    1    9   37 o   20.447   5.3814   3.2099   2.9648   4.0049   4.2034   2.4227   4.1823   21.507   7.6935   19.386   7.5265 2.121576 10.76285 
1 1 1    1    9   38 o   83.953   2.2517   70.901   3.7242   69.513   5.7580   71.900   4.8832   83.221   3.4594   84.685   2.8832 -1.464241 4.503379 
1 1 1    1    9   39 o   47.478   3.4009   22.768   3.1898   18.355   4.4228   27.551   4.6048   42.643   5.1858   52.312   4.4013 -9.669346 6.801747 
1 1 1    1    9   40 o   60.292   3.1220   37.182   3.7020   42.997   5.0990   30.700   5.3833   65.401   3.8982   55.183   4.8777 10.21857 6.244056 
1 1 1    1    9   41 o   56.491   3.4518   33.396   3.7494   26.793   5.7880   38.170   4.9215   51.411   5.6291   61.570   3.9967 -10.15820 6.903657 
1 1 1    1    9   42 o   70.397   3.2764   49.279   4.5683   44.569   5.9737   55.913   7.0898   66.431   4.4962   74.362   4.7671 -7.930565 6.552887 
1 1 1    1    9   43 o   51.860   3.2040   27.142   3.3066   27.710   4.9510   26.685   4.4427   52.323   4.7312   51.397   4.3219 0.9257202 6.408088 
1 1 1    1    9   44 o   15.464   4.9896  -4.2592   3.7165 -13.5310   6.5359   0.1713   4.5180   13.632   6.7137   17.297   7.3831 -3.664724 9.979149 
1 1 1    1    9   45 o   37.836   4.3660   15.050   3.2178   15.838   4.4473   14.184   4.6616   39.237   5.6672   36.435   6.6432 2.802013 8.732086 
1 1 1    1    9   46 o   39.689   4.2577   16.770   3.2413   19.695   4.5233   13.685   4.6469   43.760   5.1684   35.618   6.7676 8.141537 8.515439 
1 1 1    1    9   47 o   19.431   5.2789   2.8502   2.9846   4.5399   4.0587   0.8605   4.4041   21.427   7.5703   17.434   7.3591 3.992191 10.55776 
1 1 1    1    9   48 o   50.043   3.5010   26.211   3.4613   27.346   4.6193   24.757   5.2269   51.458   4.4884   48.629   5.3743 2.828922 7.002050 
1 1 1    1    9   49 o   24.510   6.0765   6.4114   3.7108   5.2398   5.2803   7.5545   5.2159   23.065   8.5767   25.955   8.6101 -2.890026 12.15291 
1 1 1    1    9   50 o   26.098   6.3222   7.0288   4.0869   12.274   6.4829   3.5694   5.2648   31.398   9.5085   20.799   8.3347 10.59927 12.64431 
1 1 1    1    9   51 o   28.075   7.2907   7.8515   5.2826   3.6291   6.4387   16.546   9.2396   21.716   9.0165   34.435   11.460 -12.71825 14.58144 
1 1 1    1    9   52 o   22.502   6.5272   4.4766   4.8827   8.0643   6.9184   0.9161   6.8922   25.422   9.7247   19.582   8.7091 5.840233 13.05443 
1 1 1    1    9   53 o   28.013   6.4550   9.9256   4.7874   16.816   6.6890   2.6892   6.8548   35.461   9.3120   20.565   8.9417 14.89543 12.90996 
1 1 1    1    9   54 o   17.086   5.5960  -3.1724   4.6950  -8.1070   6.6165   1.8318   6.6631   14.534   7.0793   19.637   8.6686 -5.103048 11.19198 
1 1 1    1   10    0 o   19.823   3.7865   4.8982   1.3081   5.8534   1.7440   3.6697   1.9779   23.283   4.0980   16.364   6.3683 0.000000 0.000000 
1 1 1    1   10    1 o  718.686   4.0202  5169.28   57.785  5162.53   81.567  5176.07   81.875  718.216   5.6785  719.156   5.6925 -0.9399414 8.040462 
1 1 1    1   10    2 o  458.813   2.4369  2109.39   22.182  2076.15   33.420  2135.56   29.657  455.568   3.6680  462.058   3.2093 -6.490448 4.873733 
1 1 1    1   10    3 o  781.072   4.0868  6095.05   63.020  6177.34   97.548  6036.10   82.561  785.532   6.2091  776.613   5.3155 8.919006 8.173529 
1 1 1    1   10    4 o  508.409   2.6847  2588.50   27.069  2566.18   40.936  2605.84   36.084  506.444   4.0415  510.374   3.5351 -3.929504 5.369380 
1 1 1    1   10    5 o  394.142   2.1214  1550.18   16.511  1577.58   25.560  1530.55   21.631  397.115   3.2182  391.170   2.7649 5.945190 4.242774 
1 1 1    1   10    6 o  821.174   4.8674  6772.70   75.581  6807.48   92.964  6704.88  129.811  824.549   5.6373  817.800   7.9366 6.748657 9.734878 
1 1 1    1   10    7 o  498.017   3.0191  2455.68   27.899  2412.40   33.529  2553.08   50.300  491.034   3.4142  505.000   4.9802 -13.96658 6.038120 
1 1 1    1   10    8 f  206.735   1.1587  426.677   4.7851  442.771   6.9785  412.396   6.5739  210.407   1.6583  203.062   1.6187 7.344940 2.317368 
1 1 1    1   10    9 o  144.553   0.9685  208.982   2.7998  210.261   3.9519  207.694   3.9673  144.997   1.3628  144.109   1.3765 0.8878937 1.936965 
1 1 1    1   10   10 o  280.676   1.4736  787.938   8.2717  784.890   11.646  791.040   11.750  280.128   2.0788  281.223   2.0891 -1.095032 2.947160 
1 1 1    1   10   11 o  187.411   1.1985  351.565   4.4580  348.904   6.7199  353.656   5.9577  186.775   1.7989  188.046   1.5841 -1.270767 2.396988 
1 1 1    1   10   12 o  134.812   1.0628  182.029   2.8467  179.331   4.2616  184.203   3.8253  133.908   1.5913  135.716   1.4093 -1.808182 2.125612 
1 1 1    1   10   13 o  481.525   2.5874  2316.19   24.591  2341.55   38.078  2298.05   32.208  483.764   3.9356  479.285   3.3600 4.479431 5.174746 
1 1 1    1   10   14 o  706.654   3.7205  4986.27   51.880  5067.51   80.497  4928.55   67.851  711.520   5.6567  701.788   4.8341 9.731506 7.440911 
1 1 1    1   10   15 o  445.093   2.2271  1980.21   19.814  2021.31   28.606  1942.31   27.471  449.529   3.1817  440.658   3.1170 8.870728 4.454150 
1 1 1    1   10   16 o  521.575   2.9757  2721.59   31.041  2714.84   43.811  2728.39   43.986  520.926   4.2051  522.224   4.2115 -1.298035 5.951407 
1 1 1    1   10   17 o  390.840   1.9955  1527.41   15.595  1547.66   22.344  1508.19   21.775  393.364   2.8402  388.317   2.8038 5.046753 3.990927 
1 1 1    1   10   18 o  175.621   1.2100  308.204   4.2483  299.515   5.9067  317.516   6.1146  173.059   1.7066  178.183   1.7158 -5.124329 2.420004 
1 1 1    1   10   19 o  322.171   1.7233  1038.05   11.103  1042.62   15.789  1033.59   15.617  322.871   2.4451  321.470   2.4290 1.400635 3.446513 
1 1 1    1   10   20 o  457.346   2.3157  2092.15   21.181  2105.44   30.165  2079.23   29.747  458.778   3.2875  455.914   3.2623 2.863647 4.631490 
1 1 1    1   10   21 o  258.629   1.6533  668.365   8.4504  664.860   11.113  673.170   13.012  257.829   2.1551  259.428   2.5077 -1.599304 3.306557 
1 1 1    1   10   22 o  292.547   1.6562  855.992   9.6900  851.228   13.694  860.771   13.714  291.731   2.3470  293.362   2.3373 -1.630920 3.312315 
1 1 1    1   10   23 o  412.842   2.6446  1702.39   20.456  1713.39   35.933  1697.12   24.882  413.791   4.3419  411.893   3.0204 1.897247 5.289144 
1 1 1    1   10   24 o  178.546   1.6092  318.882   5.7454  312.236   8.1125  325.569   8.1381  176.680   2.2958  180.413   2.2554 -3.733551 3.218326 
1 1 1    1   10   25 o  312.943   1.7610  979.339   11.019  994.118   15.811  965.381   15.365  315.237   2.5077  310.648   2.4731 4.588104 3.522069 
1 1 1    1   10   26 o  162.409   1.8166  265.979   5.8130  277.524   7.6894  250.582   8.8803  166.561   2.3083  158.256   2.8057 8.304504 3.633163 
1 1 1    1   10   27 o  152.650   1.4343  233.080   4.3781  233.657   6.2588  232.527   6.1265  152.835   2.0476  152.465   2.0092 0.3692474 2.868658 
1 1 1    1   10   28 o  330.041   1.8337  1089.86   12.103  1080.56   17.005  1099.42   17.229  328.614   2.5874  331.468   2.5989 -2.853821 3.667320 
1 1 1    1   10   29 o  100.349   1.6557  100.715   3.3222  102.755   4.7620   98.782   4.6372  101.338   2.3495   99.359   2.3335 1.978134 3.311462 
1 1 1    1   10   30 o   33.327   4.0762   11.342   2.6506   11.133   3.8785   11.524   3.6307   32.765   6.1455   33.890   5.3567 -1.124977 8.152369 
1 1 1    1   10   31 o  105.495   1.7895  111.417   3.7548  111.574   5.0536  111.222   5.6099  105.584   2.3932  105.407   2.6611 0.1772461 3.578936 
1 1 1    1   10   32 o   94.571   1.7700   89.474   3.3458   91.007   4.8294   88.058   4.6397   95.349   2.5325   93.794   2.4734 1.555046 3.539904 
1 1 1    1   10   33 o  138.418   2.5133  196.607   5.9369  183.268   11.913  201.015   6.8480  135.133   4.4077  141.703   2.4163 -6.570358 5.026592 
1 1 1    1   10   34 o  191.641   1.4967  367.545   5.7360  361.236   8.0626  374.011   8.1623  189.976   2.1220  193.307   2.1112 -3.330933 2.993342 
1 1 1    1   10   35 o  158.978   1.9676  255.358   6.1144  264.327   7.9321  242.226   9.5983  162.478   2.4410  155.478   3.0867 6.999939 3.935242 
1 1 1    1   10   36 o  100.050   1.9286  100.262   3.8340  100.068   5.1352  100.506   5.7630   99.952   2.5688  100.149   2.8772 -0.1977081 3.857113 
1 1 1    1   10   37 o   59.199   2.6869   35.209   3.1790   34.024   4.5258   36.363   4.4663   58.210   3.8875   60.189   3.7102 -1.978603 5.373836 
1 1 1    1   10   38 o   59.543   2.7486   35.629   3.2729   35.819   4.6056   35.435   4.6519   59.706   3.8569   59.381   3.9170 0.3252296 5.497131 
1 1 1    1   10   39 o   55.625   2.9825   31.141   3.3159   32.374   4.6852   29.904   4.6935   56.735   4.1290   54.514   4.3049 2.221352 5.964945 
1 1 1    1   10   40 o   18.199   5.4826  -1.1066   3.6915   2.8053   5.3484  -4.6655   5.1013   21.469   8.4682   14.929   6.9661 6.540139 10.96524 
1 1 1    1   10   41 o   54.520   3.4349   30.350   3.6711   28.265   5.6767   31.849   4.8131   52.831   5.3725   56.209   4.2814 -3.378300 6.869792 
1 1 1    1   10   42 o   69.072   3.3842   50.368   4.2293   43.052   7.5434   53.721   5.1076   65.071   5.7963   73.073   3.4949 -8.001526 6.768387 
1 1 1    1   10   43 o   35.703   5.0966   13.106   3.5963   7.1506   4.7898   20.802   5.4447   26.261   8.2181   45.145   6.0303 -18.88332 10.19322 
1 1 1    1   10   44 o   31.587   7.4915   10.796   4.6672   10.796   4.6672  ?   ?    31.587   7.4915  ?   ?       ?      ? 
1 1 1    1   10   45 o   32.285   4.9705   11.372   3.1190   9.9636   4.5542   12.617   4.2804   30.208   7.5509   34.362   6.4659 -4.153370 9.940986 
1 1 1    1   10   46 o   58.436   2.8526   34.768   3.3325   35.697   4.6973   33.826   4.7287   59.239   3.9647   57.632   4.1025 1.607368 5.705159 
1 1 1    1   10   47 o   46.540   3.4746   22.351   3.2295   21.804   4.4306   22.970   4.7175   45.962   4.8198   47.117   5.0061 -1.155167 6.949209 
1 1 1    1   10   48 o   19.928   5.6635   2.4459   3.5245   0.5623   4.9302   4.4146   5.0404   17.870   7.6729   21.985   8.3324 -4.115345 11.32708 
1 1 1    1   10   49 o   18.358   5.4873   1.2458   3.4724   0.6317   4.8435   1.8952   4.9808   17.668   7.5963   19.048   7.9207 -1.379900 10.97459 
1 1 1    1   10   50 o   27.681   7.2042   8.8223   5.0710   10.867   8.5320   7.7058   6.3055   29.483   10.914   25.880   9.4064 3.603491 14.40844 
1 1 1    1   10   51 o   29.026   6.6625   10.721   4.4324   11.238   6.0862   10.138   6.4677   29.764   9.2537   28.289   9.5878 1.475151 13.32506 
1 1 1    1   10   52 o   17.607   5.7017  -3.1176   4.7803   2.7900   6.7417  -9.0912   6.7793   20.679   8.9273   14.536   7.0953 6.142994 11.40349 
1 1 1    1   10   53 o   26.401   6.3891   8.1504   4.8014   0.2151   6.8856   15.661   6.6986   18.904   8.5441   33.898   9.5015 -14.99402 12.77811 
1 1 1    1   10   54 o   24.174   6.6899   6.7977   4.9523   11.671   7.1782   2.3713   6.8412   28.315   10.061   20.034   8.8200 8.280666 13.37987 
1 1 1    1   11    0 o  254.442   2.3467  651.789   11.258  659.870   13.837  635.966   19.363  256.821   2.6946  252.064   3.8428 0.000000 0.000000 
1 1 1    1   11    1 o  182.862   1.0505  334.401   3.8419  333.082   5.4119  335.741   5.4548  182.498   1.4827  183.225   1.4885 -0.7270813 2.101005 
1 1 1    1   11    2 o  450.190   2.7135  2033.44   23.148  2010.08   39.578  2045.58   28.538  448.181   4.4154  452.199   3.1555 -4.018707 5.427068 
1 1 1    1   11    3 o  296.566   1.8528  873.968   10.316  896.428   18.135  863.225   12.542  299.351   3.0291  293.781   2.1346 5.570160 3.705682 
1 1 1    1   11    4 o  288.223   1.7159  830.908   9.8910  829.138   13.921  832.713   14.056  287.913   2.4176  288.532   2.4357 -0.6194763 3.431837 
1 1 1    1   11    5 o  598.565   3.7780  3564.05   43.931  3492.06   55.579  3683.91   71.716  590.647   4.7049  606.483   5.9125 -15.83582 7.556014 
1 1 1    1   11    6 o   22.716   2.4973   5.3791   1.0209   5.6198   1.2464   4.8885   1.7797   23.702   2.6293   21.730   4.2465 1.972334 4.994544 
1 1 1    1   11    7 o  305.366   1.5714  932.763   9.5964  940.980   13.543  924.477   13.600  306.717   2.2077  304.015   2.2367 2.702423 3.142772 
1 1 1    1   11    8 o  131.119   1.1085  174.126   2.8317  161.620   4.4580  182.584   3.6663  127.120   1.7535  135.117   1.3567 -7.997284 2.217048 
1 1 1    1   11    9 o  428.470   2.1345  1836.23   18.287  1814.52   25.553  1859.03   26.183  425.875   3.0001  431.065   3.0370 -5.189850 4.268924 
1 1 1    1   11   10 o  198.922   1.1543  395.632   4.5913  390.591   6.4109  400.941   6.5786  197.622   1.6220  200.222   1.6428 -2.600693 2.308639 
1 1 1    1   11   11 o  396.168   2.1516  1568.33   16.852  1581.66   25.918  1558.56   22.181  397.613   3.2592  394.722   2.8097 2.891327 4.303117 
1 1 1    1   11   12 o  341.387   1.7542  1165.52   11.976  1154.45   16.783  1177.01   17.095  339.735   2.4700  343.038   2.4917 -3.303619 3.508480 
1 1 1    1   11   13 o  419.097   2.7237  1759.38   22.352  1746.62   35.353  1767.87   28.851  417.811   4.2308  420.384   3.4315 -2.573303 5.447429 
1 1 1    1   11   14 o  416.107   2.0954  1731.78   17.437  1722.34   24.521  1741.43   24.802  414.961   2.9546  417.254   2.9720 -2.292816 4.190799 
1 1 1    1   11   15 o  652.025   3.4438  4250.21   44.399  4278.62   68.223  4229.33   58.477  653.884   5.2167  650.165   4.4971 3.718872 6.887545 
1 1 1    1   11   16 o   63.466   1.8908   39.900   2.2378   39.237   2.7016   41.350   3.9946   62.636   2.1566   64.296   3.1064 -1.660728 3.781589 
1 1 1    1   11   17 o  500.514   2.4929  2505.60   24.952  2526.60   35.592  2485.30   34.990  502.576   3.5409  498.452   3.5098 4.123718 4.985711 
1 1 1    1   11   18 o  469.069   2.3561  2200.86   22.103  2195.94   31.218  2205.82   31.299  468.542   3.3314  469.596   3.3326 -1.053345 4.712179 
1 1 1    1   11   19 o  495.516   2.4814  2456.04   24.590  2470.66   34.987  2441.76   34.567  496.973   3.5200  494.058   3.4983 2.914490 4.962717 
1 1 1    1   11   20 o  513.279   2.5696  2635.53   26.377  2648.11   37.518  2623.24   37.092  514.489   3.6462  512.070   3.6218 2.419556 5.139238 
1 1 1    1   11   21 o  238.916   1.7066  570.923   8.1528  571.099   11.415  570.741   11.648  238.954   2.3886  238.878   2.4380 0.7583618E-01 3.413114 
1 1 1    1   11   22 o  586.228   2.9129  3438.52   34.152  3424.03   48.127  3453.22   48.472  584.984   4.1135  587.472   4.1255 -2.487427 5.825824 
1 1 1    1   11   23 o  149.776   1.8128  225.671   5.3023  218.276   8.3932  230.582   6.8402  147.717   2.8409  151.834   2.2525 -4.116211 3.625583 
1 1 1    1   11   24 o  518.676   2.8363  2686.87   29.010  2726.70   45.105  2658.76   37.886  521.911   4.3212  515.441   3.6751 6.470215 5.672641 
1 1 1    1   11   25 o   37.759   4.0000   14.202   3.0090   12.597   4.0967   16.082   4.4340   35.455   5.7773   40.063   5.5338 -4.608002 8.000011 
1 1 1    1   11   26 o   42.826   3.6583   18.711   3.0699   20.633   4.0954   16.246   4.6382   45.392   4.5112   40.260   5.7603 5.131969 7.316550 
1 1 1    1   11   27 f  232.112   1.5049  538.632   6.9832  550.185   10.051  527.849   9.7097  234.516   2.1429  229.708   2.1135 4.808640 3.009767 
1 1 1    1   11   28 o   70.790   2.0965   50.079   2.9633   51.436   4.3402   48.895   4.0556   71.685   3.0273   69.895   2.9012 1.790100 4.193046 
1 1 1    1   11   29 o   98.670   1.6613   97.468   3.2763   95.611   4.6887   99.239   4.5799   97.750   2.3983   99.590   2.2994 -1.839813 3.322529 
1 1 1    1   11   30 o  114.846   1.5555  132.020   3.5715  130.130   5.0980  133.843   5.0051  114.037   2.2352  115.655   2.1638 -1.617821 3.110976 
1 1 1    1   11   31 o   88.933   1.9569   79.443   3.4403   80.968   4.5567   77.421   5.2466   89.938   2.5332   87.928   2.9835 2.009315 3.913873 
1 1 1    1   11   32 o   97.359   1.8700   94.986   3.5885   94.364   5.5594   95.431   4.6984   97.076   2.8634   97.642   2.4059 -0.5666199 3.740015 
1 1 1    1   11   33 o   87.559   2.3062   76.786   3.7711   76.940   6.6571   76.713   4.5762   87.591   3.8001   87.527   2.6141 0.6405640E-01 4.612406 
1 1 1    1   11   34 o  140.774   1.6486  197.995   4.6050  195.321   6.1199  201.485   6.9916  139.690   2.1905  141.859   2.4643 -2.168762 3.297140 
1 1 1    1   11   35 o  125.371   1.7160  157.237   4.2594  158.439   6.5128  156.340   5.6304  125.777   2.5890  124.964   2.2528 0.8129654 3.431926 
1 1 1    1   11   36 o  179.692   1.5156  323.267   5.4467  324.548   7.7249  322.000   7.6809  180.046   2.1453  179.338   2.1415 0.7079315 3.031170 
1 1 1    1   11   37 o   18.539   5.1979   1.2361   3.0921   4.0008   4.1284  -2.2966   4.6668   21.396   7.6274   15.681   7.0636 5.714900 10.39575 
1 1 1    1   11   38 o  186.726   1.5701  349.244   5.8636  348.711   8.2918  349.777   8.2929  186.583   2.2220  186.868   2.2189 -0.2854004 3.140213 
1 1 1    1   11   39 o   47.151   3.5335   22.560   3.2960   26.403   4.6682   18.740   4.6544   51.214   4.5575   43.089   5.4009 8.124973 7.066907 
1 1 1    1   11   40 o   50.621   3.6274   25.534   3.6380   21.276   4.8496   31.013   5.5018   45.849   5.2887   55.394   4.9661 -9.545208 7.254803 
1 1 1    1   11   41 o   57.534   3.3999   33.489   3.9077   35.027   5.4950   31.916   5.5582   58.889   4.6655   56.179   4.9469 2.710453 6.799884 
1 1 1    1   11   42 o   36.375   6.5665   15.007   4.1828   10.574   9.8203   15.990   4.6232   33.105   11.768   39.645   5.8307 -6.540401 13.13293 
1 1 1    1   11   43 o   20.485   5.5599   2.4950   3.4641  -1.7447   5.4046   5.4513   4.5130   17.349   7.7142   23.622   8.0090 -6.273069 11.11989 
1 1 1    1   11   44 o   38.945   4.8242   15.395   3.5559   6.2431   4.5992   28.996   5.6065   24.649   8.0851   53.241   5.2652 -28.59249 9.648366 
1 1 1    1   11   45 o   66.156   2.7579   44.814   3.6131   48.647   4.9269   40.353   5.3144   69.326   3.5534   62.985   4.2188 6.340641 5.515851 
1 1 1    1   11   46 o   31.367   4.7284   10.491   3.1934   3.1426   4.3741   18.877   4.6729   20.028   7.7135   42.706   5.4710 -22.67757 9.456711 
1 1 1    1   11   47 o   47.527   3.5065   23.399   3.3262   24.507   4.6419   22.229   4.7687   48.747   4.7612   46.306   5.1491 2.440578 7.012973 
1 1 1    1   11   48 o   38.287   4.7886   15.717   3.4978   22.560   5.2793   10.364   4.6697   46.327   5.6979   30.248   7.6978 16.07950 9.577176 
1 1 1    1   11   49 o   57.061   3.5221   34.473   3.9785   30.276   5.7724   38.270   5.4911   53.489   5.3959   60.633   4.5282 -7.143703 7.044167 
1 1 1    1   11   50 o   28.827   9.4149   0.0000   0.0000  ?   ?    10.233   6.2365  ?   ?    28.827   9.4149      ?      ? 
1 1 1    1   11   51 o   20.493   6.0606   1.4280   4.5289   7.0441   6.4464  -4.0456   6.3641   24.689   9.4038   16.297   7.6479 8.391911 12.12115 
1 1 1    1   11   52 o   25.868   7.1454   5.6971   5.5110  -0.2491   6.8180   16.904   9.3601   18.658   8.4638   33.078   11.515 -14.41995 14.29086 
1 1 1    1   11   53 o   17.880   5.8053  -1.1870   4.7406  -2.6141   6.6967   0.2465   6.7117   17.060   7.9684   18.700   8.4445 -1.640383 11.61058 
1 1 1    1   11   54 o   21.031   6.3451   3.8564   4.8332   0.7229   6.8269   7.0052   6.8436   18.696   8.4758   23.366   9.4446 -4.669590 12.69018 
1 1 1    1   12    0 o  411.695   3.5437  1716.54   27.944  1625.22   46.107  1769.56   35.132  402.872   5.7249  420.518   4.1781 0.000000 0.000000 
1 1 1    1   12    1 o  454.701   2.7695  2033.43   23.220  2160.17   42.560  1979.71   27.707  464.559   4.5807  444.844   3.1142 19.71533 5.539064 
1 1 1    1   12    2 o  170.697   1.1865  291.083   4.0444  285.885   5.5457  296.989   5.9109  169.071   1.6401  172.322   1.7151 -3.250961 2.373031 
1 1 1    1   12    3 o  400.077   2.4515  1599.49   18.447  1595.57   22.523  1607.47   32.150  399.372   2.8198  400.782   4.0109 -1.410553 4.902925 
1 1 1    1   12    4 o  110.542   0.9659  122.260   2.1123  122.574   2.7910  121.839   3.2317  110.709   1.2605  110.375   1.4640 0.3338242 1.931857 
1 1 1    1   12    5 o  532.015   2.6094  2832.24   27.764  2843.48   39.412  2821.17   39.119  533.062   3.6968  530.968   3.6838 2.094604 5.218836 
1 1 1    1   12    6 o  403.897   2.1800  1637.04   17.489  1677.97   23.568  1586.89   26.091  409.544   2.8773  398.249   3.2757 11.29504 4.359929 
1 1 1    1   12    7 o  248.236   1.3375  616.408   6.6394  622.796   9.3394  609.880   9.4404  249.537   1.8713  246.935   1.9115 2.601959 2.675043 
1 1 1    1   12    8 o  437.764   2.1783  1917.10   19.069  1907.96   26.709  1926.60   27.233  436.701   3.0581  438.827   3.1029 -2.125153 4.356567 
1 1 1    1   12    9 f  262.470   1.4097  688.848   7.3988  698.047   10.587  680.067   10.344  264.181   2.0037  260.758   1.9835 3.423889 2.819414 
1 1 1    1   12   10 o  408.345   2.2111  1668.25   17.882  1667.11   27.256  1669.12   23.694  408.211   3.3384  408.479   2.9003 -0.2684326 4.422267 
1 1 1    1   12   11 o  233.715   1.4063  546.677   6.5193  543.379   9.8603  549.239   8.6896  233.087   2.1152  234.344   1.8540 -1.257782 2.812695 
1 1 1    1   12   12 o  360.197   1.9848  1298.15   14.172  1300.93   18.843  1294.54   21.504  360.646   2.6124  359.747   2.9888 0.8988037 3.969575 
1 1 1    1   12   13 o  317.073   2.3456   0.0000   0.0000  ?   ?   1005.51   14.875  ?   ?   317.073   2.3456      ?      ? 
1 1 1    1   12   14 o  332.158   1.7295  1103.45   11.489  1100.39   16.209  1106.53   16.288  331.696   2.4433  332.620   2.4485 -0.9242249 3.459060 
1 1 1    1   12   15 o  352.470   2.0982  1242.58   14.790  1237.69   20.812  1247.56   21.023  351.770   2.9582  353.170   2.9763 -1.399628 4.196394 
1 1 1    1   12   16 f  254.835   1.5634  647.078   7.8404  636.378   10.174  662.725   12.303  252.253   2.0166  257.417   2.3897 -5.163651 3.126864 
1 1 1    1   12   17 o  325.574   1.7249  1059.91   11.230  1046.98   15.719  1073.39   16.050  323.547   2.4291  327.601   2.4496 -4.054199 3.449853 
1 1 1    1   12   18 o  211.319   1.3384  446.503   5.6559  451.821   8.0851  441.406   7.9149  212.551   1.9019  210.087   1.8837 2.463837 2.676898 
1 1 1    1   12   19 o  548.481   2.7270  3009.66   29.914  3013.81   42.382  3005.53   42.229  548.858   3.8610  548.104   3.8522 0.7540283 5.454062 
1 1 1    1   12   20 o  530.843   2.6527  2818.13   28.155  2775.46   39.242  2863.39   40.418  526.705   3.7253  534.980   3.7775 -8.275269 5.305378 
1 1 1    1   12   21 o  241.746   1.6227  584.190   7.7508  582.437   10.193  586.594   11.935  241.319   2.1119  242.173   2.4641 -0.8531799 3.245301 
1 1 1    1   12   22 o  346.251   1.8668  1199.01   12.926  1210.11   18.468  1188.34   18.097  347.822   2.6548  344.680   2.6252 3.142029 3.733636 
1 1 1    1   12   23 o   98.476   1.6725   96.999   3.2938   96.724   4.6300   97.281   4.6868   98.335   2.3542   98.618   2.3763 -0.2825623 3.344990 
1 1 1    1   12   24 o   95.462   1.9258   91.554   3.5910   89.349   5.6947   93.009   4.6268   94.499   3.0131   96.425   2.3992 -1.925911 3.851607 
1 1 1    1   12   25 o  139.221   1.6400  193.928   4.5641  192.768   6.5476  195.023   6.3655  138.815   2.3584  139.627   2.2795 -0.8114624 3.279936 
1 1 1    1   12   26 o  240.560   1.6594  580.760   7.9129  593.640   10.577  564.390   11.925  243.605   2.1710  237.514   2.5103 6.091141 3.318830 
1 1 1    1   12   27 o   55.577   2.5590   30.965   2.8408   29.765   4.0667   32.108   3.9702   54.522   3.7294   56.632   3.5052 -2.109898 5.118087 
1 1 1    1   12   28 o   27.504   4.5760   7.7916   2.6793   3.6677   3.7997   11.870   3.7786   20.612   7.3206   34.397   5.4927 -13.78476 9.152062 
1 1 1    1   12   29 o   93.223   1.7214   87.088   3.2046   82.253   4.5594   91.809   4.5051   90.660   2.5146   95.787   2.3516 -5.126411 3.442849 
1 1 1    1   12   30 o  112.544   1.5590  126.740   3.5089  128.628   4.9834  124.884   4.9414  113.375   2.1978  111.712   2.2117 1.662460 3.117947 
1 1 1    1   12   31 o   74.671   2.2443   55.690   3.3295   54.542   4.4393   57.165   5.0339   73.800   3.0076   75.542   3.3319 -1.741592 4.488562 
1 1 1    1   12   32 o   62.388   2.6693   38.995   3.3294   39.950   4.7892   38.101   4.6317   63.126   3.7934   61.649   3.7565 1.477314 5.338601 
1 1 1    1   12   33 o   54.640   2.7179   30.248   2.9332   25.088   4.1861   35.226   4.1113   50.000   4.1861   59.280   3.4677 -9.280365 5.435854 
1 1 1    1   12   34 o  127.852   1.7683  163.617   4.5198  157.248   6.3350  170.220   6.4505  125.317   2.5276  130.387   2.4736 -5.070122 3.536571 
1 1 1    1   12   35 o  132.734   1.5549  176.305   4.1267  180.473   5.9140  172.349   5.7610  134.262   2.2024  131.206   2.1954 3.056381 3.109741 
1 1 1    1   12   36 o  201.139   1.6678  406.192   6.6655  414.912   8.9846  395.516   9.9407  203.564   2.2068  198.713   2.5013 4.850998 3.335634 
1 1 1    1   12   37 o   84.332   2.0581   71.286   3.4699   68.499   4.8685   74.162   4.9467   82.655   2.9451   86.009   2.8757 -3.354210 4.116183 
1 1 1    1   12   38 o   42.902   3.6967   18.585   3.1689   17.549   4.4582   19.643   4.5050   41.684   5.3477   44.121   5.1054 -2.436810 7.393388 
1 1 1    1   12   39 o   30.460   5.5117   10.108   3.4472   12.565   4.5584   6.8274   5.2684   34.607   6.8290   26.313   8.6533 8.294544 11.02339 
1 1 1    1   12   40 o   42.111   4.7357   16.752   3.7742   22.348   6.8148   14.276   4.5328   46.735   7.2908   37.487   6.0459 9.248501 9.471474 
1 1 1    1   12   41 o   89.920   2.1497   81.426   3.8556   75.785   5.5110   86.833   5.3960   86.844   3.1729   92.996   2.9012 -6.151581 4.299360 
1 1 1    1   12   42 o   61.908   3.0556   38.243   3.7482   35.532   4.9141   42.016   5.7960   59.340   4.1406   64.477   4.4947 -5.136562 6.111198 
1 1 1    1   12   43 o   21.416   5.6356   3.6174   3.3085   1.7988   4.7496   5.3317   4.6112   19.336   7.8465   23.497   8.0915 -4.161093 11.27117 
1 1 1    1   12   44 o   40.402   4.3579   17.344   3.3330   22.092   4.7416   12.706   4.6859   46.475   5.1012   34.329   7.0669 12.14602 8.715714 
1 1 1    1   12   45 o   41.415   3.9171   17.732   3.2322   19.473   4.5738   15.995   4.5682   43.513   5.2557   39.316   5.8096 4.197208 7.834119 
1 1 1    1   12   46 o   20.184   5.5823   3.0671   3.2424   3.3340   4.9323   2.8640   4.3027   20.846   8.1571   19.523   7.6229 1.322523 11.16453 
1 1 1    1   12   47 o   45.707   4.2380   22.358   3.7909   17.716   5.4520   26.703   5.2746   40.753   6.6891   50.662   5.2057 -9.908810 8.476061 
1 1 1    1   12   48 o   34.038   5.5382   13.146   3.6939   13.121   5.1796   13.172   5.2696   34.028   7.7771   34.047   7.8870 -0.1908875E-01 11.07650 
1 1 1    1   12   49 o   25.108   6.2980   7.1115   4.0120   8.3238   5.2824   5.4589   6.1675   26.644   8.6647   23.572   9.1424 3.072414 12.59606 
1 1 1    1   12   50 o   21.246   6.1970   3.0804   4.3653   0.5307   6.3004   5.4343   6.0538   19.249   8.4695   23.242   9.0488 -3.992893 12.39406 
1 1 1    1   12   51 o   29.410   6.8467   11.399   4.6775   12.583   6.6776   10.258   6.5541   30.769   9.7173   28.051   9.6479 2.718063 13.69341 
1 1 1    1   12   52 f   21.601   6.6182   3.4004   5.3270   5.6482   6.3840  -1.7524   9.6656   22.741   9.1508   20.462   9.5638 2.278170 13.23650 
1 1 1    1   12   53 o   51.057   5.3056   31.431   5.0958   23.030   7.0719   40.502   7.3491   42.351   8.6484   59.763   6.1486 -17.41183 10.61127 
1 1 1    1   12   54 o   18.311   5.8231   0.0138   4.6399   5.3769   6.7689  -4.7398   6.3727   21.482   9.0983   15.140   7.2703 6.342042 11.64626 
1 1 1    1   13    0 o  268.675   2.8309  722.245   15.208  722.245   15.208  722.245   15.208  268.675   2.8309  268.675   2.8309 0.000000 0.000000 
1 1 1    1   13    1 o   96.032   1.2100   90.819   2.2734   85.852   2.8925   98.845   3.6770   92.651   1.5609   99.412   1.8494 -6.761551 2.420051 
1 1 1    1   13    2 o  436.044   2.1677  1902.23   18.904  1897.61   26.674  1906.89   26.796  435.513   3.0623  436.576   3.0689 -1.063629 4.335464 
1 1 1    1   13    3 o  154.654   1.1829  239.175   3.6575  240.571   5.2476  237.855   5.1006  155.092   1.6918  154.215   1.6537 0.8773956 2.365779 
1 1 1    1   13    4 o  592.438   3.1362  3501.29   36.604  3445.21   47.633  3582.17   57.204  586.713   4.0593  598.164   4.7817 -11.45117 6.272335 
1 1 1    1   13    5 o  193.439   1.3761  369.372   4.9808  387.999   8.8613  360.769   6.0221  196.952   2.2496  189.927   1.5854 7.024567 2.752118 
1 1 1    1   13    6 o  431.502   2.3204  1861.17   19.799  1874.61   30.423  1851.30   26.076  432.835   3.5144  430.169   3.0309 2.666138 4.640792 
1 1 1    1   13    7 o  307.703   1.5975  947.083   9.8304  956.502   13.887  937.622   13.918  309.237   2.2453  306.169   2.2730 3.068024 3.194939 
1 1 1    1   13    8 o  124.913   1.0287  155.975   2.5693  152.655   3.5867  159.474   3.6822  123.548   1.4516  126.277   1.4580 -2.729248 2.057364 
1 1 1    1   13    9 o   27.552   2.5295   7.1976   1.3089   6.5242   1.5678   8.7467   2.3779   25.538   3.0696   29.566   4.0213 -4.027836 5.058976 
1 1 1    1   13   10 o  567.717   3.0127  3223.79   33.847  3233.29   51.795  3216.71   44.716  568.421   4.5560  567.012   3.9432 1.409180 6.025413 
1 1 1    1   13   11 o  266.682   1.5534  711.452   8.2115  712.472   10.913  710.121   12.466  266.905   2.0444  266.459   2.3393 0.4459229 3.106764 
1 1 1    1   13   12 o  135.012   1.1218  182.653   3.0195  177.247   4.4121  187.417   4.1412  133.129   1.6571  136.896   1.5126 -3.766907 2.243597 
1 1 1    1   13   13 o  272.173   1.6199  740.009   8.6912  746.029   13.509  735.757   11.353  273.114   2.4732  271.233   2.0928 1.880676 3.239803 
1 1 1    1   13   14 o  316.742   1.9220  1002.86   12.170  984.522   16.918  1022.54   17.521  313.743   2.6961  319.742   2.7398 -5.999390 3.843942 
1 1 1    1   13   15 o  211.238   1.2887  445.961   5.4421  456.372   7.8328  436.246   7.5668  213.620   1.8333  208.857   1.8115 4.763260 2.577330 
1 1 1    1   13   16 o  302.259   1.7660  915.535   10.583  927.815   14.118  899.785   15.989  304.580   2.3176  299.938   2.6654 4.642639 3.532076 
1 1 1    1   13   17 o   76.242   1.5501   58.105   2.3630   56.252   3.3021   60.050   3.3829   74.996   2.2015   77.487   2.1829 -2.490982 3.100243 
1 1 1    1   13   18 o  262.969   1.5101  691.588   7.9419  696.453   11.275  686.799   11.188  263.886   2.1364  262.051   2.1347 1.835419 3.020163 
1 1 1    1   13   19 o  100.840   1.4899  101.675   3.0040   98.560   4.2140  104.893   4.2835   99.270   2.1225  102.410   2.0914 -3.139709 2.979709 
1 1 1    1   13   20 o  278.879   1.5987  777.844   8.9166  780.567   12.667  775.170   12.554  279.362   2.2672  278.395   2.2546 0.9672241 3.197404 
1 1 1    1   13   21 o  239.418   1.6194  574.035   7.6770  578.538   10.186  568.112   11.681  240.510   2.1176  238.326   2.4506 2.183304 3.238732 
1 1 1    1   13   22 o   82.227   2.1127   67.661   3.4730   66.721   4.9619   68.563   4.8626   81.667   3.0379   82.788   2.9368 -1.120659 4.225347 
1 1 1    1   13   23 o  186.222   1.4231  346.882   5.2987  336.272   7.4712  357.620   7.5159  183.356   2.0374  189.087   1.9874 -5.731781 2.846151 
1 1 1    1   13   24 o  103.011   2.7724  100.215   4.6600  116.767   10.517   96.172   5.1981  107.977   4.8702   98.045   2.6509 9.931618 5.544888 
1 1 1    1   13   25 o  135.718   1.4626  184.259   3.9689  183.756   5.6787  184.740   5.5493  135.536   2.0949  135.899   2.0417 -0.3633270 2.925269 
1 1 1    1   13   26 o  189.836   1.4220  360.490   5.3988  362.219   7.6556  358.779   7.6146  190.289   2.0116  189.384   2.0104 0.9055481 2.843941 
1 1 1    1   13   27 o  139.720   1.4377  195.351   4.0164  191.607   5.7074  199.024   5.6530  138.392   2.0621  141.047   2.0039 -2.654556 2.875386 
1 1 1    1   13   28 o   83.065   1.8455   69.068   3.0651   68.076   4.3672   70.032   4.3030   82.476   2.6476   83.654   2.5719 -1.178383 3.691088 
1 1 1    1   13   29 o  113.364   1.5266  128.565   3.4608  130.495   4.9353  126.697   4.8543  114.201   2.1608  112.527   2.1570 1.674225 3.053125 
1 1 1    1   13   30 o  115.209   1.5506  132.572   3.5694  139.600   5.1814  126.224   4.9243  118.109   2.1935  112.308   2.1923 5.800934 3.101235 
1 1 1    1   13   31 o   65.692   2.2804   42.948   2.9135   44.409   4.7422   42.062   3.6926   66.572   3.5617   64.813   2.8486 1.758621 4.560777 
1 1 1    1   13   32 o   63.803   2.3094   40.940   2.9360   37.636   4.2081   44.073   4.0983   61.279   3.4336   66.327   3.0895 -5.047901 4.618894 
1 1 1    1   13   33 o   70.360   2.3437   49.713   3.2752   50.491   4.4005   48.745   4.9041   70.989   3.0994   69.731   3.5165 1.257462 4.687414 
1 1 1    1   13   34 o  160.351   1.9242  256.658   5.6198  259.660   10.402  255.420   6.6784  160.958   3.2311  159.743   2.0904 1.214828 3.848351 
1 1 1    1   13   35 f  104.892   1.7439  110.199   3.6577  107.624   5.1643  112.790   5.1813  103.661   2.4909  106.123   2.4412 -2.461708 3.487719 
1 1 1    1   13   36 o   62.372   2.7673   39.030   3.4214   38.802   4.5398   39.330   5.2054   62.178   3.6506   62.565   4.1600 -0.3875389 5.534673 
1 1 1    1   13   37 o  191.078   1.5620  365.672   5.9679  366.161   8.5322  365.203   8.3505  191.200   2.2312  190.956   2.1865 0.2443390 3.123962 
1 1 1    1   13   38 o   46.911   3.4282   22.183   3.2161   22.049   4.5715   22.315   4.5253   46.767   4.8876   47.054   4.8086 -0.2871857 6.856453 
1 1 1    1   13   39 o  110.715   1.8466  122.898   4.0888  122.605   5.7813  123.191   5.7837  110.583   2.6140  110.847   2.6088 -0.2643433 3.693118 
1 1 1    1   13   40 o   33.926   5.1864   11.756   3.5284   7.4330   4.7283   17.189   5.3005   26.763   8.1235   41.089   6.4500 -14.32596 10.37278 
1 1 1    1   13   41 o   63.666   2.7038   40.500   3.4257   46.580   5.0860   35.452   4.6347   68.014   3.7390   59.318   3.9067 8.696457 5.407574 
1 1 1    1   13   42 o   27.650   6.1539   7.7455   3.9341   4.7942   5.5916   10.638   5.5360   23.848   8.8342   31.452   8.5695 -7.604267 12.30772 
1 1 1    1   13   43 o   31.835   6.3384   10.193   3.9036   13.520   7.3170   8.8688   4.6153   35.001   9.9693   28.669   7.8303 6.331764 12.67678 
1 1 1    1   13   44 o   48.365   3.7009   24.538   3.4859   20.512   5.2704   27.669   4.6477   44.594   5.9093   52.137   4.4572 -7.542732 7.401835 
1 1 1    1   13   45 o   57.501   3.9031   33.725   4.3496   35.843   7.1747   32.494   5.4693   58.706   6.1107   56.296   4.8576 2.409599 7.806205 
1 1 1    1   13   46 o   42.733   3.8310   19.139   3.2460   16.665   4.6497   21.491   4.5337   39.888   5.8284   45.578   4.9736 -5.689922 7.662066 
1 1 1    1   13   47 o   42.019   4.5840   19.131   3.7298   21.848   5.2916   16.449   5.2581   45.507   5.8140   38.531   7.0886 6.975872 9.167941 
1 1 1    1   13   48 o   29.873   5.8024   10.213   3.5615   11.457   5.3461   9.2201   4.7755   31.411   8.3602   28.335   8.0486 3.075453 11.60488 
1 1 1    1   13   49 o   29.650   7.2370   10.683   5.0613   9.8356   6.2980   12.227   8.5048   28.421   9.4611   30.879   10.954 -2.457802 14.47394 
1 1 1    1   13   50 o   25.101   6.5923   7.0905   4.4239   8.5904   6.5567   5.8371   5.9938   26.694   9.6027   23.507   9.0343 3.187883 13.18452 
1 1 1    1   13   51 o   40.369   6.8476   21.680   5.3572   21.121   8.7476   22.015   6.7767   38.497   10.880   42.241   8.3178 -3.744217 13.69511 
1 1 1    1   13   52 o   30.434   6.6167   12.449   4.7295   17.546   6.7117   7.4225   6.6656   36.386   9.2100   24.483   9.5026 11.90346 13.23340 
1 1 1    1   13   53 o   16.260   5.4270  -4.7884   4.7261  -9.0666   6.6492  -0.4204   6.7187   14.248   6.9709   18.271   8.3196 -4.022922 10.85397 
1 1 1    1   14    0 o  137.579   1.3829  189.294   3.8008  192.421   5.4972  186.430   5.2609  138.666   1.9831  136.492   1.9280 0.000000 0.000000 
1 1 1    1   14    1 o  296.914   2.1786  881.427   12.931  900.005   18.634  864.169   17.960  299.928   3.1063  293.899   3.0554 6.029449 4.357172 
1 1 1    1   14    2 o  141.994   1.0606  201.274   2.9852  198.919   3.9546  204.393   4.5515  141.032   1.4020  142.957   1.5919 -1.925522 2.121289 
1 1 1    1   14    3 o  254.493   1.6791  649.717   8.0910  653.703   9.9672  642.014   13.855  255.652   1.9494  253.334   2.7345 2.318817 3.358228 
1 1 1    1   14    4 o  366.936   2.1439  1346.64   15.731  1364.99   22.516  1329.15   21.986  369.376   3.0479  364.496   3.0160 4.879883 4.287840 
1 1 1    1   14    5 o   75.635   1.1202   57.188   1.6630   57.079   2.1529   57.349   2.6184   75.547   1.4249   75.724   1.7289 -0.1767578 2.240411 
1 1 1    1   14    6 o  392.085   2.7904  1537.81   21.881  1537.81   21.881  ?   ?   392.085   2.7904  ?   ?       ?      ? 
1 1 1    1   14    7 o  172.596   1.1915  299.218   4.0395  305.083   5.2683  290.852   6.2928  174.658   1.5082  170.533   1.8450 4.125885 2.383020 
1 1 1    1   14    8 o  184.379   1.2305  339.148   4.4326  336.100   5.6768  343.908   7.0949  183.322   1.5483  185.436   1.9130 -2.113266 2.461090 
1 1 1    1   14    9 o  428.011   2.3230  1833.48   19.661  1838.72   25.951  1826.41   30.124  428.741   3.0264  427.280   3.5251 1.460907 4.646042 
1 1 1    1   14   10 o  390.715   2.4189  1535.79   17.921  1554.89   22.147  1499.55   30.502  394.276   2.8085  387.153   3.9392 7.122650 4.837876 
1 1 1    1   14   11 o  406.294   2.2217  1648.01   17.830  1671.18   27.552  1631.32   23.387  408.738   3.3704  403.851   2.8955 4.886688 4.443356 
1 1 1    1   14   12 o  237.360   1.4878  564.290   6.9723  558.191   10.726  568.754   9.1754  236.245   2.2701  238.474   1.9238 -2.229233 2.975589 
1 1 1    1   14   13 o  208.300   1.5859  434.253   6.1671  433.083   10.884  434.807   7.4847  208.089   2.6151  208.512   1.7948 -0.4231720 3.171781 
1 1 1    1   14   14 o  330.877   1.8775  1095.68   12.311  1100.21   16.358  1089.77   18.694  331.670   2.4661  330.084   2.8317 1.585754 3.754998 
1 1 1    1   14   15 o  514.968   2.5638  2652.40   26.403  2628.36   37.008  2677.33   37.680  512.593   3.6099  517.344   3.6417 -4.751099 5.127647 
1 1 1    1   14   16 o  306.515   1.7971  940.690   10.908  947.063   14.475  932.311   16.596  307.722   2.3519  305.309   2.7178 2.413422 3.594186 
1 1 1    1   14   17 o  613.396   3.0274  3764.39   37.138  3748.30   52.280  3780.77   52.766  612.074   4.2708  614.718   4.2919 -2.644043 6.054732 
1 1 1    1   14   18 o  213.091   1.3730  454.088   5.8513  460.121   8.3195  448.182   8.2312  214.491   1.9394  211.690   1.9442 2.800919 2.746062 
1 1 1    1   14   19 o  317.063   1.7366  1005.17   11.010  991.653   15.369  1019.43   15.779  314.874   2.4405  319.253   2.4713 -4.378845 3.473214 
1 1 1    1   14   20 o  597.805   2.9668  3575.75   35.470  3561.86   49.974  3589.85   50.354  596.636   4.1879  598.974   4.2033 -2.338074 5.933534 
1 1 1    1   14   21 o  362.935   2.4906  1317.10   17.687  1314.20   22.755  1321.52   28.111  362.450   3.1391  363.421   3.8676 -0.9714355 4.981165 
1 1 1    1   14   22 o  214.852   1.4473  461.589   6.2178  467.378   8.9064  456.086   8.6844  216.165   2.0601  213.539   2.0335 2.626694 2.894627 
1 1 1    1   14   23 o  159.620   1.4051  254.842   4.4850  255.130   6.3922  254.563   6.2944  159.708   2.0012  159.531   1.9728 0.1772003 2.810106 
1 1 1    1   14   24 o  297.993   2.8327  883.811   14.259  898.580   29.699  879.386   16.255  299.517   4.9579  296.470   2.7415 3.046936 5.665332 
1 1 1    1   14   25 o  184.547   1.4149  340.593   5.2216  334.072   7.3193  347.352   7.4513  182.749   2.0025  186.346   1.9993 -3.596909 2.829753 
1 1 1    1   14   26 o   59.223   2.3757   35.112   2.8121   35.088   4.0501   35.134   3.9074   59.203   3.4205   59.243   3.2978 -0.4034805E-01 4.751353 
1 1 1    1   14   27 o  102.481   1.7635  105.605   3.5879  109.993   4.8513  100.308   5.3305  104.847   2.3135  100.116   2.6622 4.731430 3.526992 
1 1 1    1   14   28 o  210.757   1.4663  444.435   6.1801  441.854   8.7883  446.960   8.6924  210.150   2.0910  211.363   2.0563 -1.212692 2.932639 
1 1 1    1   14   29 o   95.675   1.6909   91.632   3.2338   95.478   4.5852   87.826   4.5614   97.675   2.3472   93.676   2.4347 3.998459 3.381825 
1 1 1    1   14   30 o  115.563   1.5423  133.616   3.5641  130.342   5.0014  136.994   5.0803  114.124   2.1912  117.001   2.1710 -2.876801 3.084600 
1 1 1    1   14   31 o   42.548   3.4227   18.880   2.8013   22.480   3.7481   14.324   4.2163   47.350   3.9579   37.746   5.5851 9.603390 6.845338 
1 1 1    1   14   32 o   91.944   1.7860   84.571   3.2820   86.564   4.7493   82.749   4.5405   92.979   2.5540   90.910   2.4973 2.069374 3.571988 
1 1 1    1   14   33 o   84.607   2.2132   71.520   3.7365   78.690   5.4326   65.084   5.1475   88.623   3.0650   80.591   3.1936 8.031830 4.426404 
1 1 1    1   14   34 o   76.963   2.6849   58.829   3.7817   60.929   6.9802   57.956   4.4992   77.874   4.4817   76.051   2.9580 1.823296 5.369888 
1 1 1    1   14   35 o  226.556   1.5853  512.939   7.1734  532.569   10.482  495.650   9.8377  230.620   2.2726  222.491   2.2108 8.129318 3.170583 
1 1 1    1   14   36 o  135.206   1.7470  182.446   4.6907  177.645   6.2354  188.705   7.1194  133.176   2.3410  137.234   2.5939 -4.058075 3.494072 
1 1 1    1   14   37 o   83.677   2.3478   69.361   3.8620   75.133   6.1469   65.596   4.9641   86.493   3.5534   80.861   3.0695 5.632050 4.695566 
1 1 1    1   14   38 o   54.351   3.0831   29.705   3.3330   34.034   4.8064   25.695   4.6260   58.181   4.1306   50.522   4.5782 7.659451 6.166190 
1 1 1    1   14   39 o  124.300   1.8660  154.920   4.5870  155.331   7.0362  154.617   6.0490  124.415   2.8277  124.184   2.4355 0.2306824 3.731963 
1 1 1    1   14   40 o   52.467   3.6751   28.754   3.7249   32.755   4.9166   23.364   5.7068   56.988   4.3137   47.947   5.9512 9.041794 7.350213 
1 1 1    1   14   41 o   45.459   4.4801   20.072   3.6423   18.910   4.2306   23.401   7.1596   43.223   4.8940   47.695   7.5056 -4.471848 8.960202 
1 1 1    1   14   42 o   56.916   3.2763   32.603   3.7171   30.218   5.0152   35.510   5.5369   54.628   4.5904   59.204   4.6761 -4.576363 6.552684 
1 1 1    1   14   43 o   41.265   5.3942   18.881   3.9543   16.255   7.1078   20.058   4.7587   38.259   9.3543   44.270   5.3746 -6.010960 10.78840 
1 1 1    1   14   44 o   31.912   4.9571   11.237   3.1963   6.6193   4.6280   15.448   4.4196   25.114   8.1059   38.711   5.7085 -13.59665 9.914275 
1 1 1    1   14   45 o   16.703   5.1581  -0.5163   3.2823   0.4655   4.4632  -1.6725   4.8437   17.273   7.3546   16.132   7.2343 1.140795 10.31627 
1 1 1    1   14   46 o   22.207   5.6247   4.7833   3.2079   3.6233   4.6031   5.8787   4.4730   20.765   7.9355   23.649   7.9734 -2.884192 11.24933 
1 1 1    1   14   47 o   18.361   5.3568  -0.2188   3.5590   5.0372   5.0853  -5.2644   4.9825   22.787   8.4281   13.935   6.6143 8.852295 10.71364 
1 1 1    1   14   48 o   39.973   5.4206   19.003   4.0546   22.168   5.2085   14.136   6.4593   45.683   5.7007   34.263   9.2214 11.41981 10.84127 
1 1 1    1   14   49 o   40.945   6.7865   21.469   5.4457   23.454   6.7767   17.849   9.1499   45.612   7.4286   36.277   11.360 9.334881 13.57305 
1 1 1    1   14   50 o   19.574   5.9567   0.4658   4.4330  -3.8965   6.1217   5.2757   6.4280   16.091   7.5421   23.057   9.2221 -6.966211 11.91342 
1 1 1    1   14   51 o   21.630   8.9525   0.0000   0.0000  ?   ?    4.3589   6.3167  ?   ?    21.630   8.9525      ?      ? 
1 1 1    1   14   52 o   36.877   6.6206   18.217   4.8979   17.053   6.8006   19.471   7.0600   35.542   9.4153   38.213   9.3103 -2.671448 13.24124 
1 1 1    1   14   53 o   23.149   6.8937   4.2918   5.2796   0.3558   6.5126   11.838   9.0175   18.417   8.3174   27.881   10.996 -9.463924 13.78746 
1 1 1    1   15    0 f  197.426   1.6551  389.911   6.5316  393.021   9.3573  386.956   9.1213  198.193   2.3614  196.660   2.3198 0.000000 0.000000 
1 1 1    1   15    1 o  108.876   1.0916  118.578   2.3406  118.701   3.0555  118.404   3.6415  108.945   1.4023  108.807   1.6734 0.1381073 2.183242 
1 1 1    1   15    2 o  382.158   2.5021  1467.30   18.806  1496.15   24.598  1426.70   29.178  386.718   3.1803  377.598   3.8636 9.119995 5.004165 
1 1 1    1   15    3 o   65.051   1.2610   42.237   1.6305   43.058   2.4560   41.590   2.1803   65.614   1.8715   64.487   1.6905 1.127312 2.522004 
1 1 1    1   15    4 o  447.409   2.4133  1993.34   21.251  1952.00   27.560  2053.98   33.375  441.730   3.1195  453.088   3.6831 -11.35812 4.826675 
1 1 1    1   15    5 o  324.511   1.8144  1052.21   11.642  1046.00   15.328  1060.69   17.898  323.386   2.3699  325.637   2.7481 -2.250916 3.628889 
1 1 1    1   15    6 o  392.876   2.1423  1542.94   16.643  1537.00   21.928  1551.02   25.559  391.993   2.7970  393.759   3.2456 -1.765472 4.284529 
1 1 1    1   15    7 o  186.591   1.3445  346.580   4.9900  333.712   6.6644  363.000   7.5281  182.668   1.8242  190.514   1.9757 -7.845551 2.689097 
1 1 1    1   15    8 o  692.098   3.6501  4799.23   50.059  4834.73   66.567  4753.01   75.944  695.086   4.7884  689.111   5.5103 5.974915 7.300108 
1 1 1    1   15    9 o  206.711   1.3226  427.699   5.3899  429.505   7.0593  425.174   8.3463  207.237   1.7032  206.186   2.0240 1.050873 2.645262 
1 1 1    1   15   10 o  477.464   2.3804  2280.42   22.731  2283.51   32.056  2277.29   32.237  477.791   3.3546  477.138   3.3782 0.6525574 4.760854 
1 1 1    1   15   11 o  501.733   2.8776  2518.43   28.875  2522.33   40.717  2514.48   40.955  502.125   4.0545  501.340   4.0845 0.7844543 5.755149 
1 1 1    1   15   12 o  673.724   4.0468  4547.06   51.422  4529.50   88.931  4555.89   63.027  672.655   6.6105  674.793   4.6701 -2.137573 8.093689 
1 1 1    1   15   13 o   63.805   1.6424   40.515   2.0813   39.102   2.7644   42.364   3.1626   62.528   2.2105   65.083   2.4297 -2.555489 3.284745 
1 1 1    1   15   14 o  416.977   2.1252  1738.92   17.721  1726.60   24.873  1751.61   25.255  415.478   2.9933  418.475   3.0175 -2.997559 4.250329 
1 1 1    1   15   15 o  305.780   1.6557  935.021   10.125  943.686   14.439  926.640   14.201  307.173   2.3504  304.386   2.3327 2.786621 3.311423 
1 1 1    1   15   16 o  291.391   1.7495  849.447   10.078  850.644   13.285  847.823   15.467  291.637   2.2776  291.145   2.6562 0.4916687 3.498953 
1 1 1    1   15   17 f  280.129   1.5859  784.854   8.8849  787.778   12.566  781.929   12.565  280.651   2.2386  279.608   2.2469 1.043945 3.171741 
1 1 1    1   15   18 o  230.217   1.4352  530.057   6.6079  528.776   9.2945  531.365   9.3963  229.936   2.0211  230.498   2.0383 -0.5619659 2.870425 
1 1 1    1   15   19 o  199.371   1.3898  397.460   5.5409  392.876   7.7594  402.229   7.9150  198.198   1.9575  200.544   1.9734 -2.345154 2.779564 
1 1 1    1   15   20 o  324.943   1.7832  1056.09   11.588  1062.42   16.448  1049.85   16.330  325.910   2.5233  323.976   2.5202 1.933441 3.566309 
1 1 1    1   15   21 o  376.085   2.3059  1415.12   17.344  1427.96   24.564  1402.36   24.493  377.786   3.2511  374.384   3.2711 3.402222 4.611899 
1 1 1    1   15   22 o  151.817   1.4254  230.545   4.3279  231.772   6.1151  229.313   6.1260  152.222   2.0086  151.413   2.0230 0.8097229 2.850762 
1 1 1    1   15   23 o  146.880   1.6136  215.813   4.7397  218.965   6.7124  212.679   6.6936  147.950   2.2685  145.810   2.2953 2.139938 3.227149 
1 1 1    1   15   24 o  181.582   1.7900  324.693   5.9583  342.767   11.019  317.226   7.0830  185.081   2.9769  178.083   1.9887 6.997894 3.580057 
1 1 1    1   15   25 o   21.031   5.1987   3.9227   2.7038   3.4238   3.9280   4.3719   3.7274   20.448   7.4249   21.613   7.2785 -1.165546 10.39741 
1 1 1    1   15   26 o  106.686   1.5736  113.826   3.3568  116.343   4.8105  111.438   4.6862  107.834   2.2305  105.537   2.2202 2.297447 3.147133 
1 1 1    1   15   27 o  117.999   1.6461  139.791   3.8586  143.783   5.2077  134.932   5.7457  119.878   2.1721  116.121   2.4740 3.757126 3.292206 
1 1 1    1   15   28 o  173.347   1.4090  300.389   4.8820  307.883   7.0520  293.492   6.7653  175.420   2.0100  171.273   1.9750 4.147263 2.817951 
1 1 1    1   15   29 o   69.094   2.1106   47.782   2.9158   49.367   4.1719   46.269   4.0769   70.214   2.9708   67.974   2.9989 2.239746 4.221235 
1 1 1    1   15   30 o  278.841   2.1351  775.981   11.630  766.378   14.881  791.050   18.642  276.674   2.6894  281.007   3.3170 -4.333008 4.270254 
1 1 1    1   15   31 o   93.764   1.7402   87.595   3.2507   99.240   4.7665   77.470   4.4448   99.565   2.3937   87.964   2.5265 11.60098 3.480356 
1 1 1    1   15   32 o  112.102   2.0821  125.425   4.5694  123.676   5.8688  128.118   7.2818  111.132   2.6405  113.071   3.2200 -1.939621 4.164186 
1 1 1    1   15   33 o   28.793   4.8611   8.6642   2.7891   10.881   4.0308   6.6276   3.8633   32.283   6.4711   25.304   7.2558 6.978947 9.722205 
1 1 1    1   15   34 o  118.021   2.0436  137.289   4.4167  145.264   8.1858  134.014   5.2459  120.353   3.4008  115.690   2.2672 4.662354 4.087233 
1 1 1    1   15   35 o   63.817   2.5075   40.803   3.1980   42.975   4.6204   38.805   4.4308   65.446   3.5299   62.188   3.5624 3.258202 5.015068 
1 1 1    1   15   36 o  113.212   1.7685  128.706   3.9923  117.586   5.6583  139.731   5.6337  108.321   2.6118  118.102   2.3851 -9.781227 3.536975 
1 1 1    1   15   37 o   99.631   2.0693   99.446   4.0831   98.756   5.4013  100.366   6.2373   99.248   2.7211  100.014   3.1182 -0.7654953 4.138545 
1 1 1    1   15   38 o   83.158   2.2162   69.304   3.6836   72.123   5.3183   66.705   5.1070   84.781   3.1365   81.535   3.1318 3.246178 4.432309 
1 1 1    1   15   39 o   98.327   2.1397   97.557   4.1695  101.199   5.5967   93.016   6.2505  100.429   2.7864   96.225   3.2478 4.203476 4.279323 
1 1 1    1   15   40 o   57.752   3.0068   33.645   3.4715   34.964   4.9347   32.353   4.8846   58.879   4.1905   56.624   4.3132 2.255733 6.013636 
1 1 1    1   15   41 o   34.532   5.6591   12.778   3.8403   11.509   5.3367   14.141   5.5304   32.716   8.1715   36.348   7.8313 -3.631760 11.31824 
1 1 1    1   15   42 o   58.804   3.1798   34.144   3.6872   40.781   5.8394   29.744   4.7550   63.416   4.6041   54.193   4.3871 9.222454 6.359575 
1 1 1    1   15   43 o  109.336   2.3368  119.436   4.7477  124.087   8.5271  117.346   5.7157  110.676   3.8523  107.995   2.6463 2.680504 4.673620 
1 1 1    1   15   44 o   40.487   4.1161   17.087   3.3048   15.007   4.7566   19.028   4.5951   37.980   6.2620   42.993   5.3439 -5.013321 8.232261 
1 1 1    1   15   45 o   88.068   2.0795   78.269   3.6486   80.178   5.4298   76.697   4.9266   89.008   3.0502   87.127   2.8272 1.880554 4.158943 
1 1 1    1   15   46 o   33.197   5.6768   12.523   3.7321   11.548   5.3850   13.425   5.1772   31.806   8.3565   34.588   7.6860 -2.781740 11.35363 
1 1 1    1   15   47 o   46.281   4.4711   22.431   4.0676   24.650   6.4804   20.988   5.2252   47.945   6.7582   44.617   5.8556 3.327644 8.942118 
1 1 1    1   15   48 o   30.678   6.4379   11.285   4.4742   15.681   6.3201   6.8684   6.3347   36.149   8.8099   25.207   9.3899 10.94264 12.87574 
1 1 1    1   15   49 o   51.339   5.5365   29.294   5.4638   27.113   6.7623   33.396   9.2732   49.429   6.8405   53.248   8.7075 -3.819782 11.07304 
1 1 1    1   15   50 o   22.360   6.4182   4.6221   4.5291   6.4555   6.4775   2.8685   6.3351   24.022   9.3585   20.699   8.7860 3.323278 12.83648 
1 1 1    1   15   51 o   25.659   9.5119   0.0000   0.0000  ?   ?    8.5071   6.4845  ?   ?    25.659   9.5119      ?      ? 
1 1 1    1   15   52 o   21.790   6.2368   3.8405   4.6604  -2.0952   6.7627   9.2090   6.4315   17.403   8.0817   26.178   9.5013 -8.775311 12.47351 
1 1 1    1   15   53 o   26.068   6.7879   9.8435   5.4463   14.986   6.8376   0.9173   9.0081   31.790   9.7931   20.346   9.4020 11.44370 13.57580 
1 1 1    1   16    0 f  131.392   1.8979  171.239   4.5363  168.972   5.3791  176.822   8.4408  129.935   2.0711  132.849   3.1809 0.000000 0.000000 
1 1 1    1   16    1 o  369.842   2.0392  1371.73   14.983  1400.89   20.185  1335.94   22.362  374.238   2.6968  365.447   3.0595 8.790924 4.078382 
1 1 1    1   16    2 o  262.986   1.5403  690.551   8.0073  699.357   12.335  684.137   10.527  264.429   2.3323  261.542   2.0125 2.887177 3.080555 
1 1 1    1   16    3 o  592.417   3.1442  3512.88   36.877  3519.11   48.827  3504.62   56.262  593.055   4.1166  591.778   4.7537 1.277283 6.288392 
1 1 1    1   16    4 o  401.534   2.3440  1612.05   18.818  1644.17   27.032  1581.85   26.213  405.413   3.3339  397.656   3.2959 7.756500 4.688075 
1 1 1    1   16    5 o  574.922   2.8283  3304.46   32.502  3237.98   45.043  3376.68   46.946  568.897   3.9588  580.948   4.0405 -12.05127 5.656605 
1 1 1    1   16    6 o  511.361   2.5339  2615.56   25.913  2638.94   36.939  2592.91   36.360  513.610   3.5960  509.112   3.5709 4.497742 5.067797 
1 1 1    1   16    7 o   34.274   2.2379   11.625   1.5168   14.375   2.2652   9.3902   2.0421   37.909   2.9877   30.639   3.3326 7.270319 4.475760 
1 1 1    1   16    8 o   73.521   1.5387   54.241   2.0053   54.452   2.3467   53.671   3.8602   73.789   1.5902   73.253   2.6348 0.5359802 3.077487 
1 1 1    1   16    9 o  142.202   1.1909  200.627   3.2752  196.126   4.1131  208.427   5.4142  140.041   1.4685  144.364   1.8752 -4.322525 2.381797 
1 1 1    1   16   10 f  224.643   1.4028  505.383   6.2885  493.060   9.1402  516.459   8.6654  222.038   2.0582  227.247   1.9066 -5.209305 2.805620 
1 1 1    1   16   11 o  551.060   3.3394  3032.50   34.666  3055.63   60.268  3021.07   42.379  552.577   5.4533  549.543   3.8558 3.034180 6.678782 
1 1 1    1   16   12 o  191.139   1.6505  364.084   6.2029  358.437   8.0354  372.412   9.7580  189.314   2.1222  192.965   2.5285 -3.650665 3.301051 
1 1 1    1   16   13 o  475.893   2.3896  2265.06   22.742  2244.91   31.875  2285.96   32.457  473.737   3.3642  478.049   3.3947 -4.311523 4.779296 
1 1 1    1   16   14 o  458.684   2.3166  2104.45   21.252  2111.60   30.157  2097.40   29.953  459.457   3.2819  457.910   3.2706 1.546875 4.633293 
1 1 1    1   16   15 o  770.535   3.7636  5939.65   57.980  6032.95   83.276  5851.87   80.775  776.401   5.3630  764.669   5.2817 11.73151 7.527112 
1 1 1    1   16   16 o  472.174   2.5822  2231.76   24.137  2239.81   31.966  2221.08   36.814  473.180   3.3778  471.168   3.9066 2.011871 5.164418 
1 1 1    1   16   17 o  182.312   1.3324  332.307   4.8573  327.441   6.7839  337.425   6.9578  180.943   1.8746  183.680   1.8940 -2.737518 2.664838 
1 1 1    1   16   18 o  272.140   1.5724  740.339   8.5552  726.513   11.911  755.077   12.297  269.517   2.2096  274.764   2.2377 -5.246582 3.144755 
1 1 1    1   16   19 o  454.182   2.3204  2063.18   21.075  2087.61   30.128  2039.78   29.490  456.814   3.2977  451.551   3.2654 5.262268 4.640838 
1 1 1    1   16   20 o  131.762   1.6107  173.554   4.2429  180.740   6.0750  166.711   5.9284  134.424   2.2596  129.101   2.2960 5.322937 3.221452 
1 1 1    1   16   21 o  222.688   1.6099  494.424   7.0488  487.399   9.1331  504.772   11.085  220.744   2.0687  224.632   2.4674 -3.888077 3.219861 
1 1 1    1   16   22 o  348.273   2.0311  1213.71   14.021  1212.65   21.294  1214.53   18.630  348.126   3.0584  348.421   2.6735 -0.2946167 4.062204 
1 1 1    1   16   23 o  168.998   1.4072  285.538   4.7549  280.279   6.6215  291.138   6.8323  167.393   1.9778  170.604   2.0024 -3.211563 2.814496 
1 1 1    1   16   24 o  196.548   1.5392  384.722   5.9584  396.203   9.3350  376.829   7.7402  199.005   2.3454  194.090   1.9940 4.914780 3.078461 
1 1 1    1   16   25 o  339.359   2.0315  1152.38   13.599  1153.86   21.054  1151.31   17.813  339.524   3.1006  339.193   2.6257 0.3307190 4.063004 
1 1 1    1   16   26 o   85.890   1.7455   73.849   2.9966   72.875   4.2975   74.771   4.1806   85.337   2.5180   86.443   2.4181 -1.105408 3.491069 
1 1 1    1   16   27 o  148.728   1.5567  221.700   4.5767  223.842   6.0461  218.827   7.0041  149.577   2.0211  147.879   2.3682 1.698441 3.113355 
1 1 1    1   16   28 o  173.755   1.4166  302.058   4.9226  297.042   6.9298  307.168   6.9939  172.298   2.0110  175.211   1.9958 -2.913193 2.833282 
1 1 1    1   16   29 o   58.839   2.3792   34.715   2.7963   33.896   4.0280   35.477   3.8849   58.166   3.4626   59.513   3.2640 -1.347187 4.758430 
1 1 1    1   16   30 o  145.942   1.4633  213.141   4.2710  214.427   6.0679  211.878   6.0127  146.378   2.0727  145.506   2.0661 0.8722687 2.926578 
1 1 1    1   16   31 o  168.853   1.4421  285.052   4.8669  293.857   7.0348  276.968   6.7404  171.350   2.0528  166.355   2.0259 4.995041 2.884111 
1 1 1    1   16   32 o   44.167   3.6530   19.746   3.1813   15.811   4.4610   23.817   4.5382   39.637   5.6273   48.696   4.6597 -9.059128 7.306079 
1 1 1    1   16   33 o   50.010   2.9587   24.958   2.9436   28.880   4.3367   21.607   4.0085   53.638   4.0426   46.382   4.3212 7.255680 5.917352 
1 1 1    1   16   34 o   81.587   2.5810   67.684   3.9173   64.328   6.8693   69.302   4.7687   80.015   4.2925   83.159   2.8672 -3.144936 5.162052 
1 1 1    1   16   35 o   66.075   2.6499   43.052   3.4434   48.032   5.4960   39.834   4.4180   69.148   3.9741   63.002   3.5062 6.145271 5.299741 
1 1 1    1   16   36 o   58.860   2.7634   34.926   3.2424   37.707   4.5485   32.053   4.6234   61.264   3.7122   56.456   4.0946 4.807575 5.526858 
1 1 1    1   16   37 o  112.185   1.9567  126.251   4.3331  126.707   5.6934  125.624   6.6801  112.448   2.5316  111.921   2.9843 0.5265579 3.913421 
1 1 1    1   16   38 o   34.864   5.7567   12.405   3.9699   8.5881   5.1760   17.858   6.1871   28.630   8.4602   41.098   7.8092 -12.46804 11.51344 
1 1 1    1   16   39 o   53.541   3.1757   29.069   3.3816   32.047   4.7316   25.960   4.8347   56.389   4.1955   50.694   4.7685 5.695007 6.351439 
1 1 1    1   16   40 o   38.063   5.2607   15.326   3.9079   18.331   5.4914   12.242   5.5626   42.371   6.4802   33.756   8.2890 8.614960 10.52138 
1 1 1    1   16   41 o   36.814   5.0284   14.159   3.5278   13.047   4.5841   15.773   5.5247   35.113   6.7692   38.515   7.4376 -3.401417 10.05682 
1 1 1    1   16   42 o   23.863   5.4793   5.1342   3.2394   9.2170   4.7507   1.5862   4.4287   29.177   7.9334   18.549   7.5599 10.62876 10.95858 
1 1 1    1   16   43 o   46.022   3.4030   21.906   3.0892   24.414   4.2149   18.996   4.5409   49.000   4.3009   43.043   5.2748 5.956650 6.805984 
1 1 1    1   16   44 o   50.718   3.2997   26.350   3.3436   25.699   4.7992   26.964   4.6611   50.078   4.7917   51.359   4.5378 -1.281208 6.599393 
1 1 1    1   16   45 o   17.152   5.0748  -0.5670   3.3020   3.8003   4.3923  -6.2431   5.0074   20.753   7.8013   13.552   6.4924 7.200504 10.14950 
1 1 1    1   16   46 o   13.168   4.4895  -6.8807   3.5393  -7.5130   5.0838  -6.2860   4.9303   13.021   6.3041   13.315   6.3939 -0.2937346 8.979096 
1 1 1    1   16   47 o   56.993   3.8498   34.759   4.2707   37.562   5.5998   30.861   6.6027   60.166   4.6537   53.820   6.1340 6.345325 7.699536 
1 1 1    1   16   48 o   19.934   5.9840   0.6702   4.3887  -3.7643   6.1058   5.4100   6.3124   16.354   7.6272   23.515   9.2226 -7.160706 11.96791 
1 1 1    1   16   49 o   29.399   6.7927   10.873   4.5878   11.416   6.6512   10.380   6.3364   29.987   9.7213   28.811   9.4899 1.176569 13.58542 
1 1 1    1   16   50 o   16.987   5.5476  -3.4242   4.5626   1.2755   6.4674  -8.0810   6.4378   19.468   8.5732   14.507   7.0430 4.961395 11.09523 
1 1 1    1   16   51 o   18.544   5.8748   0.2345   4.5254  -1.1498   6.3257   1.6857   6.4768   17.537   8.0115   19.550   8.5946 -2.013657 11.74951 
1 1 1    1   16   52 o   21.511   6.4048   4.2217   4.7212   5.6252   6.7067   2.8429   6.6473   22.650   9.2792   20.373   8.8308 2.276802 12.80961 
1 1 1    1   17    0 o  410.590   3.5947  1706.09   28.216  1754.49   35.364  1621.32   46.804  418.749   4.2236  402.431   5.8179 0.000000 0.000000 
1 1 1    1   17    1 o  335.753   2.0126  1127.06   13.509  1143.78   19.446  1111.46   18.780  338.158   2.8752  333.348   2.8168 4.809387 4.025113 
1 1 1    1   17    2 o  113.119   1.0527  127.725   2.3789  123.185   3.2680  132.841   3.4695  110.985   1.4723  115.253   1.5052 -4.267456 2.105480 
1 1 1    1   17    3 o  466.483   2.3284  2176.37   21.721  2199.41   31.002  2154.15   30.443  468.907   3.3057  464.059   3.2801 4.848938 4.656897 
1 1 1    1   17    4 o  309.607   1.6328  958.594   10.109  951.593   14.174  965.843   14.423  308.457   2.2976  310.757   2.3206 -2.300537 3.265602 
1 1 1    1   17    5 o  365.508   2.0311  1337.24   14.698  1343.34   19.475  1329.18   22.403  366.482   2.6571  364.533   3.0728 1.949005 4.062271 
1 1 1    1   17    6 o  439.148   2.5500  1928.89   22.393  1915.37   31.339  1943.00   32.008  437.577   3.5809  440.720   3.6313 -3.142670 5.099967 
1 1 1    1   17    7 o  231.271   1.6365  528.435   7.0432  517.585   8.4794  552.574   12.648  227.495   1.8637  235.048   2.6906 -7.552551 3.272982 
1 1 1    1   17    8 o  741.198   3.9134  5484.48   57.248  5579.57   88.793  5416.83   74.892  746.639   5.9462  735.756   5.0895 10.88312 7.826859 
1 1 1    1   17    9 o  212.184   1.5692  447.670   6.2998  458.272   10.898  442.350   7.7205  214.056   2.5456  210.312   1.8355 3.743439 3.138320 
1 1 1    1   17   10 o  217.794   1.5958  472.310   6.6069  481.095   11.305  467.753   8.1419  219.321   2.5774  216.267   1.8824 3.054245 3.191580 
1 1 1    1   17   11 o  226.308   1.5742  512.223   7.1238  512.522   9.9797  511.912   10.172  226.376   2.2042  226.240   2.2481 0.1352539 3.148408 
1 1 1    1   17   12 o  198.916   1.3864  397.383   5.4438  406.682   7.1906  384.896   8.3325  201.656   1.7829  196.176   2.1237 5.479172 2.772885 
1 1 1    1   17   13 o  395.736   2.2110  1565.92   17.301  1562.74   22.804  1570.22   26.558  395.271   2.8846  396.201   3.3516 -0.9300842 4.421988 
1 1 1    1   17   14 f  371.010   1.9428  1376.76   14.416  1372.71   20.318  1380.87   20.457  370.460   2.7423  371.559   2.7529 -1.098602 3.885688 
1 1 1    1   17   15 o  194.646   1.4418  378.211   5.5264  374.919   7.1949  382.948   8.6305  193.617   1.8580  195.675   2.2053 -2.057663 2.883695 
1 1 1    1   17   16 o   76.581   1.9967   58.927   2.9765   59.849   3.8115   57.486   4.7651   77.354   2.4637   75.807   3.1429 1.547371 3.993432 
1 1 1    1   17   17 o  316.968   1.7422  1004.82   11.044  1012.42   15.708  997.396   15.531  318.153   2.4685  315.784   2.4591 2.368896 3.484365 
1 1 1    1   17   18 o  223.312   1.4403  498.287   6.4285  486.281   8.8983  511.394   9.2975  220.502   2.0177  226.123   2.0558 -5.621414 2.880589 
1 1 1    1   17   19 o  217.833   1.5412  474.619   6.6636  474.649   8.8933  474.580   10.062  217.844   2.0412  217.822   2.3097 0.2159119E-01 3.082423 
1 1 1    1   17   20 o  267.794   1.7352  717.835   9.1784  720.281   12.078  714.492   14.121  268.342   2.2504  267.247   2.6420 1.094971 3.470492 
1 1 1    1   17   21 o  249.732   1.6744  621.736   8.2283  612.192   10.678  635.685   12.910  247.389   2.1582  252.076   2.5607 -4.686890 3.348880 
1 1 1    1   17   22 o   87.132   1.8327   76.108   3.1780   77.629   4.3111   74.299   4.7032   88.089   2.4470   86.175   2.7289 1.914192 3.665320 
1 1 1    1   17   23 o  220.337   1.4612  485.638   6.4390  485.264   9.0846  486.016   9.1278  220.251   2.0623  220.422   2.0705 -0.1703644 2.922377 
1 1 1    1   17   24 o  209.928   1.5437  441.164   6.4314  438.690   9.7032  443.103   8.5890  209.396   2.3169  210.459   2.0405 -1.062485 3.087401 
1 1 1    1   17   25 o  247.884   1.9279  620.500   8.9857  598.505   15.505  631.623   11.026  244.511   3.1707  251.256   2.1942 -6.744766 3.855843 
1 1 1    1   17   26 f  108.950   1.5436  118.784   3.3624  118.011   4.8105  119.522   4.7017  108.603   2.2147  109.298   2.1509 -0.6948853 3.087283 
1 1 1    1   17   27 o   68.386   2.2926   46.493   3.1096   44.354   4.1021   49.383   4.7680   66.555   3.0817   70.218   3.3952 -3.662506 4.585228 
1 1 1    1   17   28 o  105.409   1.6049  111.127   3.3821  113.851   4.8649  108.579   4.7051  106.658   2.2806  104.160   2.2586 2.497818 3.209744 
1 1 1    1   17   29 o  184.906   1.6307  342.129   6.0299  348.085   8.6003  336.370   8.4566  186.489   2.3058  183.324   2.3065 3.164963 3.261385 
1 1 1    1   17   30 o   23.105   5.0435   5.2497   2.6461   3.3689   3.7341   7.1467   3.7503   20.049   7.2434   26.160   7.0201 -6.110991 10.08702 
1 1 1    1   17   31 o  111.012   1.8342  123.389   4.0713  127.287   5.7905  119.579   5.7253  112.747   2.5679  109.277   2.6196 3.470146 3.668355 
1 1 1    1   17   32 o   60.687   2.7345   37.371   3.2619   39.628   4.3151   34.361   4.9827   62.871   3.4317   58.504   4.2585 4.366703 5.469092 
1 1 1    1   17   33 o  165.514   1.5054  274.328   4.9820  269.301   7.0801  279.259   7.0118  164.008   2.1585  167.019   2.0991 -3.010254 3.010836 
1 1 1    1   17   34 o   87.580   2.1251   77.362   3.6806   73.423   5.5596   80.435   4.9108   85.566   3.2487   89.595   2.7406 -4.029251 4.250267 
1 1 1    1   17   35 o  166.101   1.7262  275.919   5.6237  278.911   8.8894  273.923   7.2614  166.821   2.6644  165.381   2.1953 1.439621 3.452304 
1 1 1    1   17   36 o   71.443   2.4023   51.275   3.4303   50.277   4.9102   52.226   4.7941   70.758   3.4698   72.129   3.3233 -1.370934 4.804541 
1 1 1    1   17   37 o  141.574   1.8194  200.116   5.0816  196.378   6.6315  205.433   7.9089  140.003   2.3683  143.146   2.7626 -3.142746 3.638779 
1 1 1    1   17   38 o   39.786   4.4063   16.598   3.3017   11.390   4.5944   22.160   4.7479   32.759   7.2074   46.814   5.0711 -14.05458 8.812634 
1 1 1    1   17   39 o   24.571   5.2872   5.1109   3.3012  -0.1866   4.5638   10.925   4.7810   17.151   7.3738   31.991   7.5792 -14.83961 10.57438 
1 1 1    1   17   40 o   37.243   4.5342   14.386   3.2887   12.646   4.5868   16.227   4.7178   34.568   6.8787   39.919   5.9092 -5.351463 9.068327 
1 1 1    1   17   41 o   97.916   1.9358   96.193   3.7880  101.063   5.4727   91.713   5.2486  100.294   2.7283   95.539   2.7468 4.754883 3.871529 
1 1 1    1   17   42 o   27.547   5.4880   8.1798   3.2127   10.178   4.5393   6.1741   4.5474   30.595   7.4725   24.498   8.0394 6.096786 10.97590 
1 1 1    1   17   43 o   69.661   2.5697   49.275   3.5701   45.543   5.0842   52.905   5.0144   67.012   3.7935   72.309   3.4673 -5.296883 5.139335 
1 1 1    1   17   44 o   43.684   4.0794   19.404   3.5148   22.499   5.5637   17.348   4.5343   46.456   5.9881   40.913   5.5414 5.542992 8.158705 
1 1 1    1   17   45 o   56.088   3.4284   32.496   3.8437   31.717   5.4784   33.251   5.3942   55.390   4.9453   56.785   4.7496 -1.394997 6.856740 
1 1 1    1   17   46 o   28.842   6.1147   7.6860   4.1200   2.4799   5.1925   16.533   6.7690   20.073   8.1843   37.612   9.0870 -17.53941 12.22931 
1 1 1    1   17   47 o   19.806   5.9673   0.1867   4.4319  -4.6337   6.2817   4.9642   6.2538   16.298   7.6392   23.314   9.1693 -7.016371 11.93452 
1 1 1    1   17   48 o   17.139   5.5567  -2.6435   4.3889  -0.7055   6.0712  -4.7650   6.3521   18.125   8.1142   16.153   7.5939 1.971317 11.11338 
1 1 1    1   17   49 o   26.600   6.7030   8.6900   4.5112   7.7059   6.3609   9.6858   6.3988   25.481   9.4257   27.719   9.5330 -2.238565 13.40606 
1 1 1    1   17   50 o   28.307   6.7286   10.620   4.5994   13.444   6.5856   7.9309   6.4264   31.491   9.5928   25.124   9.4380 6.367802 13.45727 
1 1 1    1   17   51 o   23.385   6.5564   6.4103   4.5555   6.5027   6.4911   6.3206   6.3948   23.488   9.3086   23.282   9.2354 0.2060642 13.11272 
1 1 1    1   17   52 o   25.773   6.8856   9.0618   5.5461  -0.1715   9.8480   13.350   6.7116   20.909   9.7264   30.637   9.7488 -9.727482 13.77111 
1 1 1    1   18    0 o   27.386   4.4223   8.5568   2.1067   9.1339   3.0609   8.0373   2.9040   28.443   6.1385   26.329   6.3677 0.000000 0.000000 
1 1 1    1   18    1 o  395.012   2.0094  1560.49   15.873  1575.00   22.615  1546.41   22.286  396.821   2.8495  393.203   2.8338 3.617767 4.018740 
1 1 1    1   18    2 o  222.165   1.6036  487.076   6.6017  510.979   11.958  476.596   7.9177  226.028   2.6453  218.302   1.8135 7.726715 3.207184 
1 1 1    1   18    3 o  343.497   1.9199  1179.92   13.061  1178.69   17.302  1181.55   19.915  343.294   2.5200  343.701   2.8972 -0.4068604 3.839837 
1 1 1    1   18    4 o  423.288   2.1383  1791.52   18.097  1767.19   25.242  1817.26   25.961  420.332   3.0026  426.243   3.0453 -5.911560 4.276600 
1 1 1    1   18    5 o   78.758   1.2500   62.016   1.9687   60.973   2.7553   63.103   2.8139   78.082   1.7643   79.434   1.7712 -1.352112 2.500006 
1 1 1    1   18    6 o  486.332   2.6150  2369.43   25.245  2395.05   33.800  2337.09   37.965  489.321   3.4538  483.343   3.9273 5.977997 5.229987 
1 1 1    1   18    7 o  218.844   1.4337  479.565   6.1940  482.704   8.1464  475.263   9.5363  219.696   1.8540  217.993   2.1873 1.703491 2.867333 
1 1 1    1   18    8 o  251.553   2.0460   0.0000   0.0000  ?   ?   632.854   10.293  ?   ?   251.553   2.0460      ?      ? 
1 1 1    1   18    9 o  196.247   1.5395  384.769   5.7640  386.530   9.7544  383.825   7.1448  196.589   2.4809  195.906   1.8235 0.6821289 3.078994 
1 1 1    1   18   10 o  428.197   2.3471  1830.23   19.877  1859.25   30.578  1808.98   26.158  431.122   3.5463  425.271   3.0754 5.851135 4.694124 
1 1 1    1   18   11 o  379.750   2.1306  1442.49   15.985  1442.78   21.031  1442.10   24.597  379.802   2.7686  379.698   3.2391 0.1041870 4.261103 
1 1 1    1   18   12 o  274.405   1.5441  752.699   8.4684  743.528   11.728  762.691   12.241  272.659   2.1506  276.150   2.2164 -3.490112 3.088282 
1 1 1    1   18   13 f  547.819   2.9469  3006.51   31.986  3031.57   42.530  2973.89   48.533  550.470   3.8630  545.168   4.4512 5.302368 5.893764 
1 1 1    1   18   14 f   39.325   3.3200   14.939   2.5628   11.865   3.3063   19.565   4.0565   34.432   4.8011   44.217   4.5870 -9.784988 6.640095 
1 1 1    1   18   15 o  381.447   2.1653  1454.80   16.323  1451.12   21.478  1459.84   25.113  380.885   2.8195  382.010   3.2870 -1.125275 4.330538 
1 1 1    1   18   16 o  214.424   1.4046  459.765   6.0233  465.865   8.5855  453.854   8.4525  215.825   1.9890  213.024   1.9839 2.800339 2.809297 
1 1 1    1   18   17 o  313.526   1.7386  983.190   10.902  986.467   15.449  979.938   15.387  314.046   2.4596  313.005   2.4579 1.041077 3.477234 
1 1 1    1   18   18 o  401.314   2.2546  1614.25   17.973  1637.98   24.149  1584.79   26.909  404.638   2.9840  397.991   3.3805 6.646667 4.509164 
1 1 1    1   18   19 f  157.614   1.4718  249.007   4.6182  242.615   6.8192  254.422   6.2767  155.740   2.1893  159.489   1.9677 -3.748642 2.943634 
1 1 1    1   18   20 o   29.687   4.8861   9.3199   2.8309   10.158   3.7282   8.1792   4.3504   31.295   6.1764   28.078   7.5728 3.217216 9.772168 
1 1 1    1   18   21 o  273.779   1.8484  749.520   10.118  764.693   14.531  735.240   14.097  276.466   2.6279  271.091   2.6000 5.375000 3.696781 
1 1 1    1   18   22 o  223.726   1.4752  500.682   6.6006  498.509   9.3000  502.889   9.3697  223.237   2.0830  224.215   2.0894 -0.9784851 2.950358 
1 1 1    1   18   23 o  165.330   1.4863  272.677   4.8606  278.565   7.4838  268.382   6.3924  166.865   2.2425  163.796   1.9513 3.069077 2.972610 
1 1 1    1   18   24 o   63.840   2.2694   40.356   2.8779   44.621   4.3933   37.150   3.8090   66.761   3.2903   60.919   3.1263 5.841682 4.538719 
1 1 1    1   18   25 o   70.941   2.2870   50.371   3.1787   50.450   5.0301   50.319   4.1015   70.978   3.5434   70.903   2.8923 0.7579803E-01 4.573956 
1 1 1    1   18   26 o  113.959   1.5132  129.921   3.4483  128.803   4.8263  131.087   4.9287  113.458   2.1269  114.459   2.1530 -1.000717 3.026430 
1 1 1    1   18   27 o  112.688   1.5293  127.076   3.4468  127.129   4.8815  127.023   4.8674  112.711   2.1655  112.664   2.1601 0.4669189E-01 3.058688 
1 1 1    1   18   28 o  154.140   1.5859  237.210   4.8808  247.389   7.1583  228.367   6.6722  157.221   2.2765  151.059   2.2085 6.161743 3.171739 
1 1 1    1   18   29 o  101.692   1.6495  103.503   3.3538  107.175   4.7730   99.921   4.7136  103.475   2.3064   99.909   2.3589 3.565628 3.299070 
1 1 1    1   18   30 o   83.165   1.8529   69.096   3.0754   62.987   4.2471   75.831   4.4591   79.307   2.6776   87.023   2.5620 -7.716179 3.705868 
1 1 1    1   18   31 o   98.806   1.9619   97.203   3.7877  100.443   6.0856   95.155   4.8393  100.127   3.0389   97.486   2.4821 2.640778 3.923744 
1 1 1    1   18   32 o  115.876   1.7760  134.089   4.0591  132.203   5.2997  136.766   6.3134  114.907   2.3061  116.845   2.7016 -1.938568 3.551996 
1 1 1    1   18   33 o   39.505   4.0699   16.481   2.9900   21.766   4.2032   11.067   4.2543   46.531   4.5166   32.478   6.7716 14.05246 8.139716 
1 1 1    1   18   34 o   95.030   2.0280   90.490   3.8342   90.196   5.1609   90.853   5.7280   94.869   2.7200   95.191   3.0087 -0.3221817 4.055954 
1 1 1    1   18   35 o   60.898   3.3821   37.584   4.0955   34.005   5.9067   40.897   5.6835   58.060   5.0868   63.737   4.4585 -5.676964 6.764143 
1 1 1    1   18   36 o  116.792   1.7779  136.685   4.1499  136.604   5.9824  136.760   5.7614  116.754   2.5620  116.830   2.4657 -0.7566833E-01 3.555766 
1 1 1    1   18   37 o   77.284   2.6247   59.939   4.0519   64.071   5.8815   56.206   5.5901   79.816   3.6844   74.751   3.7392 5.065750 5.249375 
1 1 1    1   18   38 o  106.304   2.0779  113.897   4.3721  110.059   6.6175  116.870   5.8242  104.677   3.1609  107.932   2.6981 -3.254990 4.155859 
1 1 1    1   18   39 o   70.557   2.9357   50.203   4.1412   48.382   5.8175   52.074   5.8964   69.253   4.2002   71.861   4.1027 -2.607727 5.871403 
1 1 1    1   18   40 o   58.312   2.9810   34.373   3.4589   30.027   4.8312   38.944   4.9544   54.497   4.4325   62.128   3.9872 -7.631729 5.962004 
1 1 1    1   18   41 o   72.282   2.4077   52.688   3.4801   54.018   4.9375   51.376   4.9059   73.194   3.3729   71.370   3.4369 1.823395 4.815490 
1 1 1    1   18   42 o   76.877   2.3188   59.570   3.5622   62.732   5.1583   56.688   4.9252   78.825   3.2720   74.929   3.2866 3.896225 4.637617 
1 1 1    1   18   43 o   43.408   3.8396   19.438   3.3318   18.756   4.7081   20.123   4.7157   42.622   5.5231   44.194   5.3352 -1.572395 7.679126 
1 1 1    1   18   44 o   24.559   5.5798   6.3911   3.7456  -2.6227   6.6489   10.582   4.5334   18.317   8.3233   30.800   7.4335 -12.48290 11.15954 
1 1 1    1   18   45 o   45.055   4.3335   21.772   3.7203   16.406   5.1441   27.657   5.3869   38.612   6.9112   51.499   5.2301 -12.88720 8.667088 
1 1 1    1   18   46 o   15.904   5.4024  -6.5903   4.2773  -6.7820   4.9939  -6.0623   8.2870   13.188   6.3579   18.620   8.7361 -5.432317 10.80471 
1 1 1    1   18   47 o   28.533   6.2715   8.7168   4.5255   16.316   6.6022   1.9820   6.2152   36.650   9.0494   20.416   8.6853 16.23402 12.54300 
1 1 1    1   18   48 o   18.367   5.7521  -0.5195   4.2932   2.2177   5.9641  -3.4632   6.1850   20.166   8.5406   16.569   7.7076 3.597507 11.50427 
1 1 1    1   18   49 o   16.999   5.5563  -2.6193   4.4907  -4.2734   6.4710  -1.0827   6.2370   16.265   7.6516   17.733   8.0587 -1.467958 11.11257 
1 1 1    1   18   50 o   24.404   6.8711   3.0939   5.2480  -3.2707   6.4087   16.049   9.1435   16.471   7.7197   32.337   11.369 -15.86533 13.74212 
1 1 1    1   18   51 o   14.914   5.0994  -6.8631   4.5780  -5.6994   6.8126  -7.8213   6.1818   15.759   7.5552   14.069   6.8509 1.689679 10.19882 
1 1 1    1   18   52 o   38.382   8.6753   0.0000   0.0000  ?   ?    19.827   6.5036  ?   ?    38.382   8.6753      ?      ? 
1 1 1    1   19    0 o  131.433   1.5712  172.876   4.1270  175.557   5.8799  170.272   5.7941  132.438   2.2213  130.427   2.2226 0.000000 0.000000 
1 1 1    1   19    1 o  168.060   1.2538  283.439   4.1952  270.252   6.1458  294.945   5.7407  164.387   1.8693  171.734   1.6714 -7.347198 2.507567 
1 1 1    1   19    2 o  384.582   1.9721  1478.94   15.166  1498.57   21.696  1460.18   21.209  387.077   2.8025  382.087   2.7754 4.990143 3.944238 
1 1 1    1   19    3 o  125.848   1.2410  158.370   3.0790  158.505   4.7759  158.274   4.0278  125.893   1.8968  125.803   1.6008 0.9040833E-01 2.482046 
1 1 1    1   19    4 f   62.167   1.7263   38.990   2.1051   36.817   3.2661   40.534   2.7533   60.671   2.6917   63.663   2.1624 -2.991367 3.452683 
1 1 1    1   19    5 o  595.688   3.1685  3551.23   37.388  3557.72   49.589  3542.68   56.914  596.339   4.1578  595.038   4.7824 1.301880 6.337029 
1 1 1    1   19    6 o  360.504   1.8767  1299.77   13.530  1308.76   19.253  1290.99   19.018  361.736   2.6613  359.273   2.6467 2.463348 3.753328 
1 1 1    1   19    7 o  474.441   2.5694  2254.49   24.181  2229.24   36.504  2274.23   32.279  472.060   3.8665  476.821   3.3848 -4.760834 5.138731 
1 1 1    1   19    8 o  168.116   1.5482  282.388   5.1560  284.644   7.8676  280.689   6.8262  168.702   2.3318  167.529   2.0373 1.173401 3.096441 
1 1 1    1   19    9 o  308.265   1.7953  950.814   10.996  947.068   16.506  953.804   14.744  307.716   2.6820  308.814   2.3873 -1.098389 3.590569 
1 1 1    1   19   10 o  425.225   2.7768  1814.77   23.365  1767.07   35.485  1851.28   31.044  420.263   4.2217  430.188   3.6082 -9.925110 5.553564 
1 1 1    1   19   11 o  485.678   2.4457  2359.59   23.755  2353.35   33.377  2366.00   33.816  485.028   3.4408  486.327   3.4766 -1.299194 4.891392 
1 1 1    1   19   12 o  669.457   3.2935  4482.71   44.079  4413.61   61.302  4556.69   63.426  664.122   4.6152  674.793   4.6997 -10.67096 6.586914 
1 1 1    1   19   13 o  609.704   3.0167  3719.34   36.784  3749.33   52.326  3690.05   51.721  612.132   4.2741  607.275   4.2584 4.857544 6.033384 
1 1 1    1   19   14 o  311.031   1.8543  966.414   11.412  975.851   17.500  959.430   15.054  312.345   2.8014  309.716   2.4303 2.629150 3.708628 
1 1 1    1   19   15 o   62.741   2.7348   39.607   3.2901   40.185   4.1216   38.591   5.4626   63.381   3.2515   62.101   4.3982 1.279411 5.469555 
1 1 1    1   19   16 o  335.984   1.8247  1129.11   12.261  1124.95   17.279  1133.33   17.401  335.361   2.5762  336.607   2.5848 -1.246002 3.649378 
1 1 1    1   19   17 o  327.927   1.7979  1075.66   11.791  1080.78   16.744  1070.61   16.607  328.703   2.5469  327.152   2.5382 1.550507 3.595703 
1 1 1    1   19   18 o  348.753   2.0305  1215.86   14.030  1224.13   21.391  1209.61   18.585  349.782   3.0578  347.724   2.6724 2.058411 4.060998 
1 1 1    1   19   19 o  280.640   1.6372  787.853   9.1892  789.845   13.005  785.866   12.986  280.994   2.3140  280.285   2.3167 0.7087708 3.274391 
1 1 1    1   19   20 o  117.952   1.7193  140.135   4.0261  150.077   5.5044  128.695   5.9042  122.485   2.2470  113.418   2.6028 9.066948 3.438565 
1 1 1    1   19   21 o  246.764   1.5259  609.130   7.5304  609.005   10.590  609.259   10.710  246.738   2.1461  246.789   2.1698 -0.5056763E-01 3.051851 
1 1 1    1   19   22 o  343.570   1.8746  1180.75   12.878  1200.00   18.441  1162.43   17.992  346.302   2.6626  340.839   2.6394 5.462677 3.749146 
1 1 1    1   19   23 o  263.274   1.7065  693.165   8.9034  696.418   13.554  690.696   11.808  263.806   2.5690  262.742   2.2471 1.064545 3.413083 
1 1 1    1   19   24 o  134.299   1.4308  180.454   3.8421  180.906   5.3757  179.983   5.4932  134.471   1.9988  134.126   2.0478 0.3448944 2.861607 
1 1 1    1   19   25 o  224.146   1.6536  502.908   7.2786  501.939   11.427  503.569   9.4415  223.950   2.5513  224.342   2.1043 -0.3920746 3.307167 
1 1 1    1   19   26 o  108.685   1.5424  118.212   3.3525  119.482   4.7389  116.939   4.7433  109.269   2.1685  108.100   2.1939 1.169594 3.084738 
1 1 1    1   19   27 o   72.473   1.9453   52.550   2.8185   51.275   3.9202   53.915   4.0552   71.564   2.7389   73.383   2.7631 -1.818367 3.890549 
1 1 1    1   19   28 o   72.128   2.2924   52.096   3.3054   54.432   4.7247   49.857   4.6259   73.712   3.2048   70.544   3.2787 3.168678 4.584863 
1 1 1    1   19   29 f  110.554   1.6123  121.883   3.5577  130.118   5.2358  114.820   4.8491  114.009   2.2962  107.099   2.2638 6.909966 3.224533 
1 1 1    1   19   30 o  168.768   1.6751  285.158   5.6537  283.624   8.0215  286.672   7.9698  168.315   2.3829  169.220   2.3549 -0.9043274 3.350162 
1 1 1    1   19   31 o  149.387   1.5186  223.418   4.5364  222.107   6.4634  224.691   6.3685  148.954   2.1696  149.821   2.1254 -0.8669281 3.037163 
1 1 1    1   19   32 o  103.602   1.9514  108.120   3.9656  110.653   5.1621  104.474   6.1942  105.111   2.4556  102.093   3.0336 3.017761 3.902893 
1 1 1    1   19   33 o  134.811   1.5977  181.915   4.3047  183.958   6.2233  180.042   5.9606  135.533   2.2959  134.089   2.2226 1.444305 3.195485 
1 1 1    1   19   34 o   89.572   2.0142   80.425   3.6079   81.605   5.1451   79.283   5.0607   90.218   2.8515   88.926   2.8455 1.292114 4.028337 
1 1 1    1   19   35 o   42.862   4.2499   19.390   3.4369   15.829   5.2195   22.115   4.5666   38.890   6.9625   46.835   4.8753 -7.945129 8.499734 
1 1 1    1   19   36 o  108.442   1.9790  117.329   4.2347  121.434   6.5970  114.452   5.5228  110.026   2.9979  106.859   2.5842 3.167213 3.957945 
1 1 1    1   19   37 o   83.868   2.2163   70.627   3.7163   73.088   5.2897   68.229   5.2223   85.314   3.1001   82.422   3.1681 2.892319 4.432545 
1 1 1    1   19   38 o   68.956   3.2185   49.590   4.1047   52.531   5.0264   43.702   7.1115   72.268   3.4777   65.645   5.4167 6.622986 6.436966 
1 1 1    1   19   39 o   52.385   3.3372   27.871   3.4815   26.098   5.0519   29.474   4.8046   50.758   4.9765   54.011   4.4478 -3.252453 6.674465 
1 1 1    1   19   40 o   63.577   2.7573   40.825   3.5037   42.460   4.9514   39.186   4.9586   64.865   3.8167   62.290   3.9802 2.575127 5.514511 
1 1 1    1   19   41 o   39.956   4.1569   16.866   3.1855   19.505   4.4072   13.980   4.6096   43.698   5.0428   36.214   6.6097 7.484318 8.313760 
1 1 1    1   19   42 o   20.848   5.4018   3.0157   3.3682   6.8501   4.3804  -2.5306   5.2683   25.335   7.8453   16.361   7.4277 8.973812 10.80367 
1 1 1    1   19   43 o   65.956   2.6474   44.278   3.4842   47.460   4.9117   41.055   4.9432   68.388   3.5911   63.525   3.8908 4.862614 5.294705 
1 1 1    1   19   44 o   27.467   7.1380   6.7092   4.4215   10.794   9.5386   5.5913   4.9900   31.351   11.552   23.583   8.3879 7.767521 14.27606 
1 1 1    1   19   45 o   23.620   6.0248   5.5476   3.6909   4.0108   5.1302   7.1965   5.3140   21.604   8.3466   25.636   8.6907 -4.032366 12.04964 
1 1 1    1   19   46 o   16.060   5.3000  -5.1366   4.3276  -1.2193   5.9761  -9.4559   6.2752   17.916   8.0347   14.204   6.9139 3.711949 10.59997 
1 1 1    1   19   47 o   40.114   6.0336   19.304   4.6966   20.918   6.5493   17.597   6.7386   42.267   8.0375   37.961   9.0009 4.306572 12.06715 
1 1 1    1   19   48 o   28.605   6.6755   9.9600   4.4915   7.2682   6.0142   13.354   6.7538   25.023   9.1775   32.187   9.6967 -7.164087 13.35110 
1 1 1    1   19   49 o   17.669   5.6260  -1.4250   4.3418  -5.5477   6.0937   2.8260   6.1879   15.038   7.1939   20.300   8.6520 -5.262284 11.25209 
1 1 1    1   19   50 o   39.944   7.0129   22.666   5.5612   24.687   6.9677   19.121   9.2304   44.680   8.0951   35.208   11.454 9.471119 14.02572 
1 1 1    1   19   51 o   14.262   4.9006  -7.5743   4.3852  -9.6592   6.1082  -5.3567   6.2996   13.295   6.5489   15.228   7.2922 -1.932831 9.801214 
1 1 1    1   20    0 o   87.867   1.8554   77.419   3.2541   77.239   4.5891   77.600   4.6150   87.765   2.6196   87.970   2.6282 0.000000 0.000000 
1 1 1    1   20    1 o   97.968   1.2227   95.934   2.3947   99.899   3.4265   92.149   3.3480   99.946   1.7142   95.991   1.7439 3.955093 2.445349 
1 1 1    1   20    2 o  550.182   2.7325  3027.98   30.067  3044.67   42.749  3011.64   42.296  551.682   3.8744  548.683   3.8544 2.999756 5.465080 
1 1 1    1   20    3 o  341.379   1.9485  1165.12   13.149  1162.35   17.316  1168.89   20.209  340.905   2.5398  341.852   2.9558 -0.9475403 3.897048 
1 1 1    1   20    4 o  454.748   2.6502  2068.25   24.098  2087.84   34.513  2049.62   33.662  456.847   3.7773  452.648   3.7184 4.199127 5.300437 
1 1 1    1   20    5 o  301.936   1.7787  913.586   10.642  898.259   16.114  925.445   14.174  299.682   2.6885  304.190   2.3297 -4.508240 3.557444 
1 1 1    1   20    6 o  645.279   3.4353  4162.90   43.812  4189.18   67.429  4143.71   57.636  647.010   5.2108  643.548   4.4780 3.462158 6.870590 
1 1 1    1   20    7 o  477.408   3.0853  2280.24   28.872  2280.94   45.616  2279.77   37.292  477.446   4.7771  477.371   3.9060 0.7424927E-01 6.170653 
1 1 1    1   20    8 o  696.448   3.6900  4855.18   50.889  4846.59   77.585  4861.67   67.417  695.869   5.5747  697.027   4.8360 -1.158020 7.379979 
1 1 1    1   20    9 o  300.683   1.7977  905.531   10.678  912.438   14.071  896.153   16.396  302.041   2.3293  299.324   2.7388 2.716858 3.595381 
1 1 1    1   20   10 o  276.954   1.5770  767.185   8.7347  779.071   12.362  755.336   12.343  279.096   2.2146  274.811   2.2458 4.285034 3.154086 
1 1 1    1   20   11 o  211.691   1.3722  448.297   5.8077  453.196   8.1354  443.206   8.2934  212.871   1.9109  210.511   1.9698 2.360123 2.744388 
1 1 1    1   20   12 o  442.706   2.7457  1953.65   22.963  1982.76   39.768  1939.09   28.125  445.135   4.4669  440.277   3.1940 4.857758 5.491377 
1 1 1    1   20   13 o  342.609   1.9945  1173.04   13.524  1181.58   20.711  1166.69   17.856  343.689   3.0130  341.530   2.6142 2.158936 3.988986 
1 1 1    1   20   14 o  100.731   1.6143  101.523   3.2257  101.201   4.8798  101.773   4.2988  100.588   2.4256  100.875   2.1308 -0.2861710 3.228605 
1 1 1    1   20   15 o  285.213   1.6330  813.230   9.3087  803.097   12.895  824.257   13.452  283.360   2.2754  287.067   2.3430 -3.706879 3.266001 
1 1 1    1   20   16 o  683.380   3.8950  4677.18   53.236  4691.99   75.386  4662.45   75.187  684.459   5.5070  682.300   5.5098 2.158508 7.790059 
1 1 1    1   20   17 o  163.728   1.7201  265.453   5.5067  255.889   7.0226  280.720   8.8733  159.943   2.1954  167.513   2.6486 -7.569763 3.440116 
1 1 1    1   20   18 o  448.650   2.3125  2013.12   20.742  1976.87   28.841  2051.97   29.852  444.470   3.2444  452.829   3.2961 -8.359192 4.624973 
1 1 1    1   20   19 o  153.385   1.5503  235.350   4.7556  238.557   6.7322  232.157   6.7187  154.428   2.1797  152.342   2.2051 2.086044 3.100628 
1 1 1    1   20   20 o   82.337   2.2737   69.070   3.4208   70.960   4.1089   64.799   6.1753   84.219   2.4394   80.454   3.8377 3.765114 4.547406 
1 1 1    1   20   21 o   70.417   1.9585   49.611   2.7579   50.771   3.9264   48.481   3.8746   71.230   2.7562   69.605   2.7833 1.625046 3.917060 
1 1 1    1   20   22 o  140.724   1.3892  198.150   3.9090  200.766   5.4970  195.473   5.5598  141.664   1.9401  139.783   1.9887 1.881393 2.778335 
1 1 1    1   20   23 o  225.916   1.5885  511.580   7.1378  501.522   10.611  519.892   9.6464  223.877   2.3699  227.955   2.1159 -4.077713 3.176975 
1 1 1    1   20   24 o  309.229   1.7558  956.924   10.859  952.928   15.320  960.958   15.394  308.581   2.4823  309.878   2.4839 -1.297272 3.511629 
1 1 1    1   20   25 o  187.271   1.5796  351.349   5.8193  348.790   9.0723  353.138   7.5854  186.679   2.4299  187.864   2.0188 -1.184998 3.159151 
1 1 1    1   20   26 f  198.952   1.5544  395.275   6.1130  401.589   9.4252  390.690   8.0314  200.310   2.3526  197.595   2.0323 2.715240 3.108879 
1 1 1    1   20   27 o  143.044   1.6183  204.645   4.6278  212.525   6.6424  197.213   6.4512  145.719   2.2792  140.370   2.2979 5.348587 3.236542 
1 1 1    1   20   28 o  122.340   1.8165  150.202   4.4110  147.008   6.6216  152.751   5.9143  121.158   2.7326  123.523   2.3940 -2.365158 3.632969 
1 1 1    1   20   29 o  138.944   1.6873  193.231   4.6877  187.752   6.5803  198.877   6.6796  136.943   2.4026  140.944   2.3696 -4.001160 3.374529 
1 1 1    1   20   30 o  117.135   1.5766  137.360   3.6930  136.753   5.2573  137.951   5.1888  116.878   2.2491  117.391   2.2101 -0.5127182 3.153197 
1 1 1    1   20   31 o  117.132   1.7776  137.751   4.1224  139.896   5.4794  134.953   6.2576  118.199   2.3179  116.065   2.6957 2.133995 3.555197 
1 1 1    1   20   32 o   75.767   2.3869   57.540   3.5331   57.398   4.5324   57.760   5.6405   75.672   2.9948   75.862   3.7176 -0.1897049 4.773824 
1 1 1    1   20   33 o   95.495   1.8728   91.380   3.5764   89.542   5.0364   93.251   5.0794   94.524   2.6641   96.465   2.6328 -1.940414 3.745507 
1 1 1    1   20   34 o  100.086   1.8862  100.729   3.7601   96.348   5.5009  104.570   5.1514   98.024   2.8059  102.147   2.5215 -4.123604 3.772440 
1 1 1    1   20   35 o   35.531   4.9518   12.958   3.3544   15.290   5.2637   11.362   4.3528   38.198   7.1546   32.865   6.8477 5.333168 9.903505 
1 1 1    1   20   36 f   25.809   6.0390   6.5861   3.6412   5.7694   5.1889   7.3783   5.1108   24.753   8.5777   26.865   8.5029 -2.111446 12.07792 
1 1 1    1   20   37 o   99.140   1.9907   98.651   3.9451   94.506   5.5574  102.862   5.6013   97.034   2.8636  101.246   2.7662 -4.211197 3.981462 
1 1 1    1   20   38 o  129.729   2.2311  166.908   5.6480  159.494   7.1655  179.072   9.1779  126.036   2.8427  133.422   3.4394 -7.386391 4.462112 
1 1 1    1   20   39 o   32.768   4.9091   11.379   3.2369   17.041   4.6703   6.1440   4.4903   40.905   5.7088   24.632   7.9878 16.27252 9.818137 
1 1 1    1   20   40 o   90.636   2.1131   82.615   3.8261   77.311   5.3324   88.243   5.4930   87.629   3.0426   93.642   2.9330 -6.013031 4.226101 
1 1 1    1   20   41 o   18.978   5.3271   2.0001   3.0925   3.7334   4.3365   0.2064   4.4115   20.911   7.7731   17.045   7.2863 3.865591 10.65418 
1 1 1    1   20   42 o   47.371   3.7814   23.077   3.5429   22.825   4.6669   23.420   5.4429   47.167   4.9472   47.575   5.7203 -0.4079247 7.562872 
1 1 1    1   20   43 o   20.863   5.5633   2.5938   3.3181   7.0794   5.2371  -0.4142   4.2887   25.671   8.6276   16.054   7.0259 9.617617 11.12650 
1 1 1    1   20   44 o   67.017   3.3156   46.615   4.3366   45.481   6.8759   47.364   5.5882   66.086   5.2023   67.948   4.1121 -1.862762 6.631203 
1 1 1    1   20   45 o   27.869   6.5014   8.2316   4.5004   13.084   6.4718   3.6878   6.2624   33.314   9.3398   22.424   9.0467 10.89027 13.00287 
1 1 1    1   20   46 o   22.470   6.2008   3.5369   4.4467  -1.9848   6.4646   8.4957   6.1263   17.976   8.1785   26.965   9.3226 -8.989504 12.40152 
1 1 1    1   20   47 o   25.152   7.0652   6.2654   5.0723   5.3342   6.2377   8.0829   8.7149   23.291   9.1583   27.014   10.761 -3.723299 14.13037 
1 1 1    1   20   48 o   29.570   6.6867   11.217   4.4502   9.9851   5.9681   12.759   6.6789   28.005   9.2100   31.136   9.6966 -3.130747 13.37338 
1 1 1    1   20   49 o   21.370   6.3055   4.0928   4.4833   3.9579   6.1810   4.2425   6.5126   21.135   8.8083   21.604   9.0250 -0.4688492 12.61100 
1 1 1    1   20   50 o   20.959   6.5083   2.8285   5.2035   4.7047   6.1288  -2.0164   9.8485   21.593   8.8624   20.325   9.5336 1.268101 13.01657 
1 1 1    1   20   51 o   14.883   5.0399  -5.1664   4.2978  -3.9766   6.0870  -6.3493   6.0692   15.426   7.3166   14.340   6.9333 1.085635 10.07982 
1 1 1    1   21    0 o  140.780   1.7088  198.005   4.8029  206.536   6.9930  190.387   6.6080  143.646   2.4357  137.913   2.3973 0.000000 0.000000 
1 1 1    1   21    1 o  745.055   3.6440  5553.79   54.290  5618.67   77.631  5491.69   75.952  749.310   5.1802  740.800   5.1264 8.509583 7.287924 
1 1 1    1   21    2 o  240.775   1.5220  580.849   7.2826  589.612   9.8045  570.063   10.877  242.806   2.0190  238.743   2.2780 4.062714 3.043963 
1 1 1    1   21    3 o  387.407   2.1562  1502.91   16.577  1515.12   22.157  1487.40   24.984  389.202   2.8465  385.613   3.2395 3.589294 4.312427 
1 1 1    1   21    4 f  373.336   2.1023  1395.70   15.562  1382.07   23.550  1406.28   20.733  371.710   3.1679  374.963   2.7647 -3.253632 4.204645 
1 1 1    1   21    5 o  467.990   2.3652  2190.45   22.135  2214.06   31.625  2167.76   30.992  470.462   3.3611  465.518   3.3287 4.943878 4.730476 
1 1 1    1   21    6 o  617.609   4.8393  3808.73   47.584  3838.11  107.273  3801.53   53.094  618.824   8.6675  616.393   4.3068 2.431274 9.678509 
1 1 1    1   21    7 o  152.005   1.3788  231.251   4.1371  230.029   6.3779  232.139   5.4358  151.656   2.1028  152.354   1.7840 -0.6972504 2.757549 
1 1 1    1   21    8 o  447.587   2.4660  2004.20   21.832  2003.75   33.445  2004.53   28.820  447.530   3.7366  447.644   3.2191 -0.1141052 4.931984 
1 1 1    1   21    9 o  567.756   3.6558  3220.68   40.570  3199.93   52.039  3252.83   64.780  565.481   4.6013  570.031   5.6822 -4.549622 7.311570 
1 1 1    1   21   10 o  652.870   3.4833  4265.08   45.017  4271.07   68.788  4260.59   59.536  653.234   5.2652  652.506   4.5621 0.7269897 6.966691 
1 1 1    1   21   11 o  172.128   1.5676  296.358   5.3960  300.932   7.6215  291.760   7.6407  173.460   2.1969  170.796   2.2368 2.664322 3.135232 
1 1 1    1   21   12 o  157.322   1.4470  247.791   4.5284  245.031   6.7433  250.057   6.1115  156.522   2.1541  158.122   1.9325 -1.599594 2.893929 
1 1 1    1   21   13 o  620.242   3.3217  3856.06   40.894  3801.46   61.509  3899.31   54.745  616.268   4.9905  624.216   4.3851 -7.948303 6.643360 
1 1 1    1   21   14 o  120.273   1.4399  144.818   3.4592  147.951   4.8066  141.451   4.9823  121.624   1.9760  118.922   2.0948 2.702835 2.879715 
1 1 1    1   21   15 o  662.650   3.2749  4396.13   43.402  4389.22   61.175  4403.14   61.586  662.128   4.6196  663.173   4.6433 -1.045471 6.549855 
1 1 1    1   21   16 o  277.730   1.7297  773.559   9.5277  787.502   12.745  755.895   14.345  280.581   2.2712  274.879   2.6094 5.702209 3.459330 
1 1 1    1   21   17 o  358.523   2.2163  1285.99   15.884  1279.35   22.092  1293.09   22.853  357.569   3.0892  359.478   3.1787 -1.909119 4.432535 
1 1 1    1   21   18 o  297.995   1.8303  885.353   10.780  908.009   16.662  869.041   14.138  301.253   2.7654  294.737   2.3983 6.516083 3.660514 
1 1 1    1   21   19 o  142.561   1.7660  206.350   4.7068  212.148   5.7605  194.704   8.1642  145.632   1.9778  139.491   2.9264 6.140060 3.532061 
1 1 1    1   21   20 o  238.610   1.6437  571.646   7.7490  583.313   10.252  556.095   11.836  241.470   2.1228  235.750   2.5102 5.719894 3.287460 
1 1 1    1   21   21 o  296.107   1.6995  877.312   10.065  881.581   14.260  873.074   14.208  296.825   2.4021  295.389   2.4049 1.435852 3.399089 
1 1 1    1   21   22 o  208.921   1.4397  436.638   6.0151  433.630   8.4429  439.738   8.5719  208.191   2.0277  209.651   2.0443 -1.460236 2.879371 
1 1 1    1   21   23 o  192.213   1.5112  368.593   5.7579  377.491   8.7928  361.913   7.6186  194.232   2.2635  190.195   2.0028 4.037308 3.022377 
1 1 1    1   21   24 o   88.597   1.6862   78.571   2.9868   79.026   4.1736   78.093   4.2761   88.861   2.3484   88.333   2.4205 0.5282745 3.372483 
1 1 1    1   21   25 o  164.410   1.5720  271.071   5.0839  267.390   7.9152  273.655   6.6330  163.446   2.4214  165.373   2.0055 -1.927521 3.144016 
1 1 1    1   21   26 o  136.283   1.5382  185.501   4.1545  183.158   5.4994  188.616   6.3406  135.290   2.0324  137.277   2.3094 -1.987564 3.076397 
1 1 1    1   21   27 o  192.961   1.4644  372.610   5.6513  367.479   7.9493  377.853   8.0357  191.618   2.0743  194.305   2.0678 -2.686386 2.928892 
1 1 1    1   21   28 o  158.556   1.6591  251.708   5.2603  256.750   7.4357  246.657   7.4427  160.147   2.3215  156.964   2.3708 3.182999 3.318165 
1 1 1    1   21   29 o  180.828   1.5861  327.922   5.6945  332.470   7.6365  322.226   8.5467  182.255   2.0950  179.401   2.3820 2.853485 3.172230 
1 1 1    1   21   30 o   93.819   1.8178   88.254   3.4070   90.848   4.7521   85.510   4.8871   95.243   2.4947   92.394   2.6447 2.848801 3.635687 
1 1 1    1   21   31 o   92.132   1.9007   85.081   3.4968   91.228   4.9739   79.074   4.9171   95.429   2.6061   88.835   2.7675 6.594292 3.801442 
1 1 1    1   21   32 o   86.834   2.2230   76.490   3.7728   80.187   4.9134   71.180   5.8892   89.449   2.7465   84.219   3.4963 5.230156 4.446069 
1 1 1    1   21   33 o   90.170   2.2191   83.630   3.8995   68.881   5.8637   95.325   5.2214   82.822   3.5399   97.518   2.6772 -14.69616 4.438270 
1 1 1    1   21   34 o   61.839   2.7755   38.911   3.3737   30.825   4.7890   46.877   4.7534   55.349   4.3262   68.330   3.4782 -12.98152 5.551038 
1 1 1    1   21   35 o   49.486   4.2020   24.107   4.0915   29.028   6.5420   20.946   5.2436   53.495   6.1147   45.477   5.7651 8.017731 8.403922 
1 1 1    1   21   36 o  113.939   2.0278  130.015   4.5241  131.591   7.1895  128.982   5.8210  114.469   3.1403  113.409   2.5664 1.060303 4.055626 
1 1 1    1   21   37 f   38.694   4.9661   15.494   3.7298   19.146   5.4979   12.380   5.0767   43.332   6.3440   34.056   7.6422 9.276203 9.932259 
1 1 1    1   21   38 o  106.578   2.1000  114.332   4.4342  115.718   5.9018  112.535   6.7193  107.357   2.7487  105.799   3.1755 1.557739 4.199905 
1 1 1    1   21   39 o  121.612   1.7936  148.492   4.3622  150.908   6.2053  146.131   6.1335  122.591   2.5309  120.633   2.5422 1.958008 3.587220 
1 1 1    1   21   40 o   29.320   5.3147   9.3374   3.1383   8.5547   4.3981   10.149   4.4796   28.077   7.6330   30.563   7.3975 -2.486032 10.62943 
1 1 1    1   21   41 o   18.176   5.2409   1.1664   3.0840  -0.7630   4.2373   3.3399   4.4973   15.807   6.9504   20.545   7.8460 -4.737473 10.48176 
1 1 1    1   21   42 o   36.881   4.9534   15.186   3.4578   17.377   4.4974   12.018   5.4076   40.978   5.4875   32.784   8.2482 8.194458 9.906892 
1 1 1    1   21   43 o   47.915   3.8666   24.041   3.6796   25.674   5.0427   22.182   5.3813   49.800   5.0630   46.029   5.8455 3.771202 7.733273 
1 1 1    1   21   44 o   34.301   5.4125   14.440   3.9864   5.0301   6.1216   21.368   5.2529   23.596   9.1172   45.006   5.8358 -21.41009 10.82496 
1 1 1    1   21   45 o   31.461   7.3835   10.289   5.2433   18.391   9.3310   6.5507   6.3387   37.794   11.400   25.127   9.3864 12.66724 14.76695 
1 1 1    1   21   46 o   26.577   6.5562   8.1629   4.3310   10.460   6.3105   6.1172   5.9548   29.149   9.4705   24.005   9.0689 5.143639 13.11242 
1 1 1    1   21   47 o   22.688   6.8567   2.8238   5.1981   0.8956   6.3288   6.8213   9.1125   19.437   8.5206   25.938   10.745 -6.501009 13.71350 
1 1 1    1   21   48 o   36.026   6.3241   16.743   4.5500   15.162   6.5381   18.228   6.3359   33.919   9.3445   38.132   8.5240 -4.212894 12.64822 
1 1 1    1   21   49 o   16.348   5.3658  -2.3867   4.2086  -2.5632   5.8994  -2.2037   6.0056   16.175   7.5256   16.521   7.6505 -0.3461628 10.73152 
1 1 1    1   21   50 o   24.171   5.8927   5.5186   4.1576   13.828   6.0926  -1.7228   5.6877   32.053   9.0866   16.288   7.5053 15.76585 11.78536 
1 1 1    1   21   51 o   21.504   6.2047   5.0689   4.5179   0.4088   6.3803   9.7552   6.3982   17.651   8.0564   25.356   9.4386 -7.704775 12.40932 
1 1 1    1   22    0 o  172.190   1.7928  296.722   6.1703  296.412   8.7960  297.021   8.6580  172.100   2.5568  172.279   2.5140 0.000000 0.000000 
1 1 1    1   22    1 o  240.607   1.7288  583.128   7.9798  593.932   10.012  564.314   13.212  243.691   2.0543  237.524   2.7812 6.167053 3.457635 
1 1 1    1   22    2 o  458.441   2.5056  2104.93   22.789  2122.02   30.430  2083.10   34.389  460.574   3.3035  456.307   3.7682 4.266571 5.011246 
1 1 1    1   22    3 o  354.866   1.8749  1259.58   13.306  1260.30   18.811  1258.86   18.825  354.967   2.6497  354.764   2.6532 0.2038574 3.749700 
1 1 1    1   22    4 o  273.134   1.5556  746.069   8.4967  750.950   12.115  741.344   11.920  274.013   2.2107  272.255   2.1891 1.757629 3.111121 
1 1 1    1   22    5 o  387.368   2.4580  1504.04   18.054  1491.97   30.854  1510.33   22.263  386.159   3.9950  388.577   2.8647 -2.417877 4.915986 
1 1 1    1   22    6 o  113.459   1.3441  128.737   3.0497  129.156   4.3529  128.333   4.2739  113.640   1.9152  113.277   1.8865 0.3625259 2.688301 
1 1 1    1   22    7 o  193.140   1.3271  372.992   5.1256  377.960   7.3229  368.220   7.1768  194.400   1.8835  191.880   1.8701 2.520935 2.654207 
1 1 1    1   22    8 o   84.971   1.6614   71.560   2.7878   68.339   3.6290   76.197   4.3546   82.661   2.1951   87.282   2.4946 -4.621338 3.322857 
1 1 1    1   22    9 o  462.326   2.9064  2128.81   25.161  2166.63   44.370  2110.89   30.548  465.293   4.7680  459.359   3.3250 5.934509 5.812847 
1 1 1    1   22   10 o   73.682   1.9870   54.468   2.9097   52.732   4.3277   55.901   3.9307   72.606   2.9803   74.758   2.6289 -2.152092 3.974079 
1 1 1    1   22   11 o  520.487   3.0240  2710.71   31.477  2730.96   44.817  2690.99   44.219  522.404   4.2895  518.570   4.2636 3.834839 6.047949 
1 1 1    1   22   12 o  247.355   1.6399  613.687   8.0812  589.468   11.821  634.936   11.073  242.758   2.4348  251.953   2.1974 -9.194580 3.279714 
1 1 1    1   22   13 o  282.030   1.6234  795.411   9.1532  788.758   12.735  802.521   13.165  280.811   2.2675  283.248   2.3239 -2.437439 3.246878 
1 1 1    1   22   14 o  132.529   1.3866  175.311   3.6640  171.264   4.9649  180.151   5.4295  130.854   1.8971  134.204   2.0228 -3.350128 2.773244 
1 1 1    1   22   15 o  350.549   2.0334  1228.66   14.089  1224.09   18.542  1234.90   21.672  349.793   2.6505  351.306   3.0845 -1.512421 4.066815 
1 1 1    1   22   16 o  406.824   2.2813  1656.96   18.441  1649.50   27.674  1662.92   24.731  405.984   3.4083  407.665   3.0333 -1.680511 4.562584 
1 1 1    1   22   17 o  313.806   1.7575  985.202   11.029  987.401   15.494  982.943   15.704  314.162   2.4659  313.450   2.5050 0.7121887 3.515095 
1 1 1    1   22   18 o  306.687   2.2556  945.021   13.448  957.425   17.171  925.347   21.626  309.329   2.7756  304.044   3.5564 5.285095 4.511269 
1 1 1    1   22   19 o   95.979   1.7752   91.090   3.3075   87.870   4.1659   96.582   5.4398   93.717   2.2226   98.241   2.7686 -4.523468 3.550374 
1 1 1    1   22   20 o   89.048   1.6962   79.401   3.0175   80.732   4.1906   77.969   4.3486   89.825   2.3327   88.272   2.4632 1.553001 3.392419 
1 1 1    1   22   21 o  174.140   1.4884  301.910   5.1134  294.702   6.6661  312.215   7.9702  171.633   1.9420  176.646   2.2560 -5.013458 2.976702 
1 1 1    1   22   22 o   62.850   2.0762   39.479   2.6075   38.013   3.5969   41.102   3.7854   61.623   2.9184   64.077   2.9538 -2.454330 4.152372 
1 1 1    1   22   23 o   57.728   2.4142   33.524   2.7730   31.642   4.0621   35.166   3.7948   56.198   3.6141   59.257   3.2020 -3.059254 4.828499 
1 1 1    1   22   24 o   57.411   2.3989   32.822   2.7058   25.021   3.6690   42.122   4.0062   49.969   3.6713   64.853   3.0887 -14.88446 4.797763 
1 1 1    1   22   25 o  201.309   1.7201  405.873   6.9103  402.067   10.088  409.238   9.4849  200.413   2.5169  202.206   2.3454 -1.793045 3.440275 
1 1 1    1   22   26 o  141.421   1.5358  199.508   4.3137  205.667   6.5392  194.762   5.7396  143.340   2.2810  139.501   2.0572 3.839050 3.071650 
1 1 1    1   22   27 o  219.528   1.5216  482.377   6.6805  482.480   9.4349  482.273   9.4603  219.552   2.1487  219.504   2.1549 0.4759216E-01 3.043109 
1 1 1    1   22   28 f   26.674   5.6582   7.2649   3.2444   7.1184   4.3696   7.4449   4.8434   26.321   7.7719   27.028   8.2254 -0.7064362 11.31634 
1 1 1    1   22   29 o  144.658   1.6788  206.924   4.7151  199.152   5.9380  220.188   7.7570  141.048   2.1050  148.269   2.6159 -7.220642 3.357617 
1 1 1    1   22   30 o  173.171   1.4964  300.224   5.1828  301.613   7.3444  298.846   7.3147  173.570   2.1157  172.773   2.1169 0.7980194 2.992864 
1 1 1    1   22   31 o  194.336   1.5246  378.149   5.9258  377.242   8.3549  379.067   8.4060  194.102   2.1522  194.570   2.1601 -0.4678650 3.049286 
1 1 1    1   22   32 o   34.300   5.2024   12.421   3.4719   10.109   4.8428   14.864   4.9800   30.898   7.8248   37.702   6.8580 -6.803579 10.40476 
1 1 1    1   22   33 o   43.024   4.1983   17.847   3.3644   11.859   4.2632   27.734   5.4781   33.633   6.5723   52.415   5.2257 -18.78246 8.396610 
1 1 1    1   22   34 o   91.975   1.9979   84.978   3.6679   79.901   5.2311   89.888   5.1444   89.259   2.9303   94.692   2.7164 -5.432915 3.995706 
1 1 1    1   22   35 o  134.496   1.8175  182.069   4.8429  176.324   7.3057  186.572   6.4682  132.567   2.7555  136.424   2.3706 -3.856644 3.634903 
1 1 1    1   22   36 o   73.888   2.7217   53.017   3.9402   65.275   6.4085   45.566   4.9961   80.493   3.9808   67.284   3.7127 13.20908 5.443413 
1 1 1    1   22   37 o   94.589   2.0585   89.807   3.8918   91.212   5.6207   88.513   5.3939   95.293   2.9491   93.884   2.8726 1.409653 4.116982 
1 1 1    1   22   38 o  148.213   1.7919  220.974   5.2706  224.499   7.0612  216.540   7.9200  149.588   2.3602  146.839   2.6968 2.748932 3.583783 
1 1 1    1   22   39 o   89.457   2.1173   80.770   3.7757   87.958   5.3280   73.519   5.3515   93.493   2.8494   85.420   3.1325 8.072922 4.234540 
1 1 1    1   22   40 o   94.685   2.0029   90.290   3.7923   88.014   5.3279   92.626   5.3991   93.472   2.8500   95.898   2.8150 -2.426201 4.005882 
1 1 1    1   22   41 o   48.335   3.4004   24.133   3.2571   20.985   4.6846   27.080   4.5318   45.163   5.1864   51.507   4.3992 -6.343754 6.800838 
1 1 1    1   22   42 o   23.086   6.0627   4.8915   3.8896   7.0703   4.9797   1.4823   6.2291   25.542   8.4128   20.630   8.7322 4.911619 12.12547 
1 1 1    1   22   43 f   23.920   5.7943   5.9885   3.3893   4.3911   4.8043   7.5712   4.7823   21.794   8.1656   26.047   8.2232 -4.253550 11.58868 
1 1 1    1   22   44 o   35.952   6.6186   15.720   4.7308   13.086   8.0944   17.087   5.8302   32.944   10.726   38.961   7.7574 -6.016411 13.23710 
1 1 1    1   22   45 o   53.997   5.7524   28.657   5.4920   44.337   11.458   23.980   6.2577   61.177   9.3645   46.818   6.6831 14.35938 11.50470 
1 1 1    1   22   46 o   19.978   6.0308   0.4593   4.4447   5.6174   6.6272  -3.7579   5.9922   23.822   9.4168   16.134   7.5369 7.687309 12.06153 
1 1 1    1   22   47 o   21.291   6.5811   2.2764   5.2036   2.8224   6.4952   1.2980   8.6950   20.849   8.8745   21.733   9.7205 -0.8835564 13.16224 
1 1 1    1   22   48 o   15.266   5.1156  -6.5838   4.3826 -13.2516   6.2329  -0.0634   6.1636   12.469   6.2140   18.063   8.1280 -5.594263 10.23127 
1 1 1    1   22   49 o   20.387   6.0713   2.9988   4.3093   0.3336   5.9672   5.9036   6.2297   17.992   8.0499   22.783   9.0908 -4.790623 12.14268 
1 1 1    1   22   50 o   17.614   5.6748  -0.4492   4.4236   0.2795   6.0693  -1.2749   6.4608   17.873   8.0528   17.355   7.9979 0.5177727 11.34965 
1 1 1    1   23    0 o  329.652   3.0413  1087.69   19.041  1087.90   23.508  1087.28   32.465  329.741   3.5656  329.562   4.9279 0.000000 0.000000 
1 1 1    1   23    1 o  728.812   4.3768  5313.85   60.117  5332.13  104.308  5304.75   73.564  729.595   7.1483  728.029   5.0523 1.566467 8.753527 
1 1 1    1   23    2 o  157.419   1.3089  247.529   4.1181  236.625   5.7150  259.304   5.9392  153.817   1.8577  161.020   1.8442 -7.202728 2.617701 
1 1 1    1   23    3 o  386.758   2.0253  1496.13   15.666  1484.75   22.044  1507.74   22.266  385.272   2.8609  388.243   2.8676 -2.970551 4.050624 
1 1 1    1   23    4 o  219.422   1.6960  479.766   7.0526  487.123   12.137  476.015   8.6659  220.681   2.7498  218.163   1.9861 2.517456 3.392060 
1 1 1    1   23    5 o  189.759   1.3253  360.079   5.0293  356.186   7.0605  364.087   7.1657  188.718   1.8706  190.799   1.8778 -2.081573 2.650568 
1 1 1    1   23    6 o   65.125   1.9172   42.424   2.4969   42.523   3.5097   42.322   3.5529   65.202   2.6914   65.047   2.7310 0.1545563 3.834343 
1 1 1    1   23    7 o  300.421   1.8121  900.935   10.753  891.532   14.101  914.000   16.621  298.556   2.3615  302.285   2.7492 -3.728241 3.624199 
1 1 1    1   23    8 o  249.947   1.4958  624.776   7.4770  630.309   10.648  619.393   10.502  251.039   2.1207  248.856   2.1101 2.183060 2.991628 
1 1 1    1   23    9 o  173.877   1.5611  302.285   5.4265  298.836   7.5508  305.969   7.8038  172.852   2.1842  174.902   2.2309 -2.050003 3.122104 
1 1 1    1   23   10 o  245.169   1.5086  601.202   7.3941  601.141   10.305  601.266   10.616  245.157   2.1017  245.181   2.1648 -0.2398682E-01 3.017242 
1 1 1    1   23   11 o  172.672   1.3660  298.096   4.7101  296.150   6.4737  300.284   6.8658  172.074   1.8811  173.269   1.9812 -1.195053 2.731996 
1 1 1    1   23   12 o  195.386   1.3856  381.993   5.4114  387.150   7.5577  376.569   7.7518  196.740   1.9207  194.031   1.9976 2.708923 2.771183 
1 1 1    1   23   13 o  279.333   1.7457  780.559   9.6314  780.522   12.663  780.610   14.836  279.334   2.2666  279.333   2.6555 0.9155273E-03 3.491320 
1 1 1    1   23   14 o   51.716   2.5887   27.417   2.6038   30.403   3.4315   23.365   3.9975   55.121   3.1127   48.311   4.1373 6.810394 5.177485 
1 1 1    1   23   15 f  208.015   1.5088  432.989   6.2642  430.392   9.1417  435.289   8.6009  207.424   2.2036  208.605   2.0615 -1.180878 3.017590 
1 1 1    1   23   16 o  275.498   1.6146  759.062   8.8901  753.619   12.325  764.966   12.835  274.470   2.2453  276.526   2.3208 -2.055115 3.229147 
1 1 1    1   23   17 o  270.561   1.7093  732.917   9.2068  726.765   13.662  738.036   12.462  269.513   2.5345  271.608   2.2940 -2.094971 3.418534 
1 1 1    1   23   18 o  303.115   2.2215  918.749   13.040  915.976   16.482  923.388   21.320  302.541   2.7239  303.690   3.5102 -1.148682 4.443057 
1 1 1    1   23   19 o  267.062   1.7203  715.344   9.0856  725.227   12.029  702.215   13.864  269.228   2.2339  264.896   2.6169 4.332275 3.440666 
1 1 1    1   23   20 o   72.247   1.9146   52.208   2.7625   56.148   3.9594   48.472   3.8563   74.903   2.6430   69.592   2.7706 5.310783 3.829103 
1 1 1    1   23   21 o  191.591   1.4156  367.251   5.4241  367.099   7.6289  367.406   7.7134  191.551   1.9914  191.631   2.0126 -0.7908630E-01 2.831238 
1 1 1    1   23   22 o  300.675   1.8578  905.194   11.078  903.148   16.778  906.775   14.751  300.354   2.7930  300.996   2.4504 -0.6417847 3.715545 
1 1 1    1   23   23 o  128.528   1.9704  166.717   4.8666  160.532   8.0147  170.329   6.1250  126.602   3.1653  130.454   2.3476 -3.851929 3.940854 
1 1 1    1   23   24 o  212.200   1.4770  450.573   6.2676  448.368   8.7858  452.859   8.9437  211.673   2.0753  212.728   2.1021 -1.055389 2.953983 
1 1 1    1   23   25 o  126.569   1.9968  159.793   4.8354  162.641   8.1572  158.250   6.0040  127.408   3.2012  125.730   2.3877 1.678078 3.993602 
1 1 1    1   23   26 o   66.807   2.1545   44.767   2.8737   47.874   4.0660   41.665   4.0619   69.131   2.9408   64.484   3.1496 4.646957 4.309076 
1 1 1    1   23   27 o   98.273   1.9710   94.461   3.7347  136.533   5.7497   63.756   4.9120  116.776   2.4618   79.771   3.0788 37.00486 3.942037 
1 1 1    1   23   28 o  109.639   1.7751  120.927   3.8434  124.062   5.0863  116.756   5.8679  111.316   2.2846  107.962   2.7176 3.354118 3.550297 
1 1 1    1   23   29 o   22.952   5.2882   5.1580   2.7888   5.5570   3.9428   4.7586   3.9451   23.573   7.4692   22.332   7.4881 1.240789 10.57638 
1 1 1    1   23   30 o  152.416   1.5408  232.609   4.6965  230.117   6.6376  235.107   6.6462  151.597   2.1892  153.234   2.1686 -1.636810 3.081511 
1 1 1    1   23   31 o   58.591   2.6945   34.562   3.1444   30.848   4.4330   38.322   4.4609   55.403   4.0007   61.779   3.6104 -6.376148 5.388927 
1 1 1    1   23   32 o   53.404   3.3289   28.590   3.4860   27.994   4.4858   29.498   5.5391   52.743   4.2525   54.065   5.1226 -1.321907 6.657710 
1 1 1    1   23   33 o   77.193   2.2603   59.794   3.4888   58.716   4.9528   60.856   4.9152   76.499   3.2372   77.887   3.1553 -1.388214 4.520576 
1 1 1    1   23   34 o   98.107   2.2362   96.674   4.3827   96.538   6.3508   96.798   6.0559   98.030   3.2392   98.183   3.0840 -0.1527557 4.472496 
1 1 1    1   23   35 o   88.752   2.2814   79.638   4.0095   75.089   6.0087   83.289   5.3832   86.419   3.4765   91.084   2.9550 -4.664902 4.562706 
1 1 1    1   23   36 o   82.000   2.9995   67.151   4.7343   70.373   7.9265   65.364   5.9028   83.420   4.7509   80.579   3.6627 2.841797 5.998935 
1 1 1    1   23   37 o   73.148   2.4204   53.738   3.5347   58.435   5.1190   49.457   4.8866   76.206   3.3587   70.090   3.4860 6.115479 4.840723 
1 1 1    1   23   38 o   34.129   4.9548   12.441   3.2658   12.082   4.5446   12.825   4.6962   33.609   6.9925   34.649   7.0217 -1.040154 9.909555 
1 1 1    1   23   39 o   42.017   4.2741   19.000   3.2635   27.746   4.7197   10.988   4.5174   52.207   4.5202   31.827   7.2554 20.37929 8.548294 
1 1 1    1   23   40 o   32.190   4.9726   11.219   3.1040   11.909   4.6083   10.646   4.1995   33.067   7.1698   31.312   6.8921 1.755505 9.945223 
1 1 1    1   23   41 o   18.386   5.2981   1.7683   3.0707   2.2026   4.3713   1.3452   4.3145   18.897   7.5855   17.875   7.3987 1.022131 10.59621 
1 1 1    1   23   42 o   29.204   6.4011   9.2205   3.9838   7.9608   4.9422   11.557   6.7317   26.783   8.3411   31.625   9.7119 -4.842218 12.80215 
1 1 1    1   23   43 o   32.068   5.5988   11.706   3.6052   9.4263   5.0420   14.090   5.1569   28.719   8.3068   35.417   7.5088 -6.697395 11.19753 
1 1 1    1   23   44 o   22.447   6.3341   3.6367   4.4632   6.8990   6.2464   0.2337   6.3796   25.410   9.3497   19.484   8.5478 5.926424 12.66821 
1 1 1    1   23   45 o   22.962   6.7317   4.1664   5.0739   0.4922   8.9541   5.9043   6.1581   22.059   9.8655   23.864   9.1615 -1.805223 13.46331 
1 1 1    1   23   46 o   16.740   5.4396  -2.3424   4.1811  -3.1389   6.0067  -1.5937   5.8235   16.407   7.6183   17.073   7.7664 -0.6658096 10.87914 
1 1 1    1   23   47 o   25.883   9.4827   0.0000   0.0000  ?   ?    8.5004   6.4193  ?   ?    25.883   9.4827      ?      ? 
1 1 1    1   23   48 f   27.739   6.4001   9.6545   4.5686   15.893   6.5065   3.5874   6.4164   34.542   9.2363   20.936   8.8621 13.60626 12.80027 
1 1 1    1   23   49 o   14.600   4.9648  -5.9048   4.2504  -4.5329   5.8476  -7.4415   6.1888   14.986   7.1381   14.214   6.9025 0.7719898 9.929604 
1 1 1    1   23   50 f   17.895   5.7398  -0.0264   4.5761  -4.0129   6.4092   4.1191   6.5358   15.457   7.3907   20.333   8.7841 -4.875219 11.47967 
1 1 1    1   24    0 o  445.843   3.2370  1988.91   28.855  2005.34   41.106  1972.96   40.514  447.658   4.5924  444.029   4.5631 0.000000 0.000000 
1 1 1    1   24    1 o  434.163   2.2343  1885.61   19.401  1881.16   27.361  1890.12   27.514  433.648   3.1547  434.679   3.1648 -1.030731 4.468609 
1 1 1    1   24    2 o  303.031   2.0533  919.080   11.778  916.902   20.229  920.197   14.486  302.744   3.3410  303.317   2.3879 -0.5727844 4.106620 
1 1 1    1   24    3 o  641.459   4.4878   0.0000   0.0000  ?   ?   4117.67   57.575  ?   ?   641.459   4.4878      ?      ? 
1 1 1    1   24    4 o  418.176   2.1668  1749.30   18.122  1744.86   25.570  1753.78   25.687  417.643   3.0612  418.708   3.0674 -1.065338 4.333624 
1 1 1    1   24    5 o  540.406   2.7103  2917.99   29.263  3007.72   42.572  2837.62   40.290  548.267   3.8824  532.546   3.7828 15.72125 5.420578 
1 1 1    1   24    6 o  505.629   2.7636  2547.99   27.515  2501.60   35.740  2615.49   43.111  500.028   3.5738  511.230   4.2164 -11.20255 5.527260 
1 1 1    1   24    7 o  211.565   1.4027  447.662   5.9352  445.823   8.3561  449.535   8.4317  211.126   1.9789  212.003   1.9886 -0.8769226 2.805452 
1 1 1    1   24    8 o  517.083   2.6047  2670.38   26.897  2585.12   36.852  2767.59   39.348  508.273   3.6252  525.893   3.7411 -17.62036 5.209381 
1 1 1    1   24    9 o  274.368   1.7247  751.775   9.3447  760.827   14.447  745.263   12.253  275.779   2.6193  272.957   2.2445 2.821533 3.449456 
1 1 1    1   24   10 o  354.050   1.9083  1253.95   13.512  1271.92   19.197  1236.31   19.022  356.564   2.6919  351.535   2.7056 5.028198 3.816659 
1 1 1    1   24   11 o  328.547   1.8064  1079.67   11.865  1072.55   16.535  1087.22   17.037  327.433   2.5249  329.661   2.5840 -2.227539 3.612819 
1 1 1    1   24   12 o  451.865   2.3258  2042.99   21.017  2068.42   29.929  2018.24   29.522  454.638   3.2915  449.091   3.2869 5.547729 4.651587 
1 1 1    1   24   13 o  301.527   1.8299  912.019   10.946  929.793   14.661  889.630   16.455  304.865   2.4046  298.190   2.7591 6.675720 3.659867 
1 1 1    1   24   14 o  136.242   1.3950  185.732   3.7930  186.630   5.2022  184.714   5.5421  136.595   1.9042  135.889   2.0392 0.7057800 2.790068 
1 1 1    1   24   15 o  245.299   1.6243  600.857   7.8473  595.682   10.222  608.284   12.245  244.024   2.0945  246.574   2.4831 -2.550323 3.248499 
1 1 1    1   24   16 o  248.214   1.6258  616.271   8.0276  617.648   11.995  615.156   10.803  248.459   2.4139  247.970   2.1784 0.4895020 3.251541 
1 1 1    1   24   17 o  259.863   1.9471  678.318   9.4496  682.869   11.488  668.800   16.616  261.252   2.1987  258.474   3.2142 2.778381 3.894263 
1 1 1    1   24   18 o  214.944   1.5718  462.589   6.6376  464.036   8.6226  460.484   10.399  215.368   2.0018  214.520   2.4238 0.8479156 3.143587 
1 1 1    1   24   19 o  178.015   1.3613  317.176   4.8438  329.409   6.8419  304.884   6.8584  181.460   1.8852  174.571   1.9643 6.888611 2.722643 
1 1 1    1   24   20 f   21.706   4.7936   4.6488   2.3661   3.1988   3.4204   5.9794   3.2766   19.397   6.9398   24.016   6.6146 -4.619396 9.587203 
1 1 1    1   24   21 o   97.514   1.7483   95.183   3.3487   95.211   4.3448   95.143   5.2558   97.540   2.2272   97.489   2.6956 0.5158997E-01 3.496666 
1 1 1    1   24   22 o   44.147   3.1599   19.773   2.7569   16.802   3.9826   22.506   3.8201   40.914   4.8671   47.380   4.0313 -6.466381 6.319766 
1 1 1    1   24   23 o   94.906   1.6318   90.157   3.0965   90.466   4.3351   89.836   4.4246   95.073   2.2799   94.740   2.3351 0.3331680 3.263546 
1 1 1    1   24   24 o   96.054   1.7774   91.986   3.3761   89.885   4.4299   94.898   5.2144   94.759   2.3375   97.349   2.6782 -2.590523 3.554798 
1 1 1    1   24   25 o   55.077   3.2773   30.372   3.6016   27.615   4.9561   33.456   5.2428   52.432   4.7262   57.721   4.5414 -5.289333 6.554542 
1 1 1    1   24   26 o   71.677   2.1455   51.481   3.0671   51.329   4.5044   51.613   4.1879   71.573   3.1468   71.780   2.9172 -0.2078857 4.290916 
1 1 1    1   24   27 o  159.167   1.5925  253.991   5.0039  255.907   6.5829  251.368   7.7012  159.894   2.0585  158.440   2.4303 1.454163 3.184951 
1 1 1    1   24   28 o  175.111   1.6155  307.140   5.5841  307.654   7.3325  306.431   8.6161  175.304   2.0914  174.918   2.4629 0.3860168 3.231063 
1 1 1    1   24   29 o  160.196   1.5931  256.009   5.0670  264.731   7.6969  249.339   6.7314  162.583   2.3670  157.808   2.1328 4.775040 3.186170 
1 1 1    1   24   30 o  106.984   1.6854  114.678   3.6051  115.788   5.0542  113.528   5.1438  107.514   2.3505  106.454   2.4160 1.059837 3.370718 
1 1 1    1   24   31 o   56.069   2.7989   31.608   3.1384   31.111   4.4321   32.108   4.4446   55.625   3.9839   56.514   3.9324 -0.8886375 5.597748 
1 1 1    1   24   32 o   75.164   2.4215   55.877   3.5827   52.336   4.6130   61.260   5.6872   72.226   3.1935   78.103   3.6409 -5.876793 4.842942 
1 1 1    1   24   33 o   52.465   3.5526   27.829   3.7236   29.366   5.2716   26.298   5.2602   53.926   4.8879   51.003   5.1568 2.922890 7.105163 
1 1 1    1   24   34 o   88.535   2.0956   78.694   3.7101   77.338   5.2557   80.040   5.2381   87.771   2.9940   89.298   2.9329 -1.526810 4.191166 
1 1 1    1   24   35 o   54.201   3.6991   30.150   3.7317   28.707   6.5315   30.850   4.5470   53.088   6.1515   55.314   4.1102 -2.225273 7.398285 
1 1 1    1   24   36 o  117.861   2.0316  137.820   4.6863  147.574   7.5479  131.701   5.9782  121.168   3.1147  114.554   2.6093 6.614059 4.063208 
1 1 1    1   24   37 o  129.997   1.7349  169.356   4.5064  176.199   6.5500  163.207   6.2096  132.483   2.4720  127.512   2.4349 4.970268 3.469807 
1 1 1    1   24   38 o  128.564   1.7338  166.031   4.4567  162.673   6.2074  169.604   6.4027  127.227   2.4395  129.902   2.4644 -2.675400 3.467658 
1 1 1    1   24   39 o   79.610   2.3720   64.098   3.7697   64.854   5.1942   63.256   5.4797   80.135   3.2409   79.086   3.4644 1.049080 4.743986 
1 1 1    1   24   40 o   51.654   3.2283   27.342   3.3254   29.709   4.7039   24.977   4.7017   53.944   4.3600   49.364   4.7623 4.579815 6.456692 
1 1 1    1   24   41 o   38.729   4.8485   16.415   3.6167   19.490   5.0561   13.193   5.1754   43.128   5.8618   34.330   7.7247 8.797043 9.697015 
1 1 1    1   24   42 o   60.170   3.9127   39.628   4.3791   43.473   5.4730   32.786   7.3005   65.004   4.2097   55.336   6.5966 9.668629 7.825374 
1 1 1    1   24   43 o   22.503   6.1498   3.1948   4.3114  -1.8924   6.0769   8.3510   6.1179   17.735   8.0205   27.272   9.3249 -9.537073 12.29969 
1 1 1    1   24   44 o   19.664   5.9384   0.5009   4.3476   4.7643   6.1782  -3.6811   6.1190   22.867   9.0755   16.462   7.6613 6.404690 11.87686 
1 1 1    1   24   45 o   21.383   6.1400   3.4840   4.2055   1.1492   6.0704   5.6389   5.8319   19.436   8.4320   23.330   8.9274 -3.894154 12.27994 
1 1 1    1   24   46 o   28.260   6.5868   10.205   4.3731   12.042   6.1977   8.3838   6.1714   30.494   9.3095   26.025   9.3209 4.469086 13.17363 
1 1 1    1   24   47 f   17.511   5.5923  -1.7251   4.3753  -6.4703   6.2015   2.9779   6.1738   14.722   7.0943   20.300   8.6467 -5.577995 11.18458 
1 1 1    1   24   48 o   24.888   6.9048   7.9530   5.0636   9.2271   6.2012   5.4035   8.7718   26.287   9.3504   23.489   10.162 2.798080 13.80954 
1 1 1    1   24   49 o   30.761   6.4961   13.197   4.5004   16.916   6.2879   9.2917   6.4440   35.572   8.8610   25.950   9.5015 9.621433 12.99213 
1 1 1    1   25    0 o  406.230   3.0011  1651.38   24.375  1659.10   34.683  1643.85   34.264  407.167   4.2601  405.294   4.2281 0.000000 0.000000 
1 1 1    1   25    1 o  106.791   1.5843  114.181   3.3679  112.882   4.9965  115.263   4.5593  106.232   2.3517  107.349   2.1236 -1.117500 3.168608 
1 1 1    1   25    2 o  427.781   2.3879  1829.44   20.207  1841.31   30.994  1820.67   26.650  428.970   3.6126  426.593   3.1236 2.377350 4.775764 
1 1 1    1   25    3 o  241.190   1.6131  580.090   7.6801  592.788   11.916  571.066   10.045  243.436   2.4474  238.943   2.1020 4.492615 3.226123 
1 1 1    1   25    4 o  121.320   1.5199  147.486   3.6478  145.371   5.5642  149.081   4.8308  120.553   2.3078  122.086   1.9784 -1.533287 3.039749 
1 1 1    1   25    5 o  131.530   1.5729  172.646   4.1293  167.119   5.6296  179.082   6.0753  129.258   2.1777  133.803   2.2702 -4.544830 3.145813 
1 1 1    1   25    6 o  295.679   1.6754  874.207   9.9049  860.329   13.819  888.871   14.205  293.267   2.3560  298.091   2.3826 -4.823944 3.350747 
1 1 1    1   25    7 o  271.780   1.5900  738.598   8.6407  750.935   12.386  726.900   12.061  273.990   2.2602  269.570   2.2370 4.419556 3.180053 
1 1 1    1   25    8 o  255.944   1.5318  655.247   7.8411  653.068   11.039  657.466   11.139  255.515   2.1602  256.373   2.1725 -0.8583527 3.063700 
1 1 1    1   25    9 o  154.845   1.3323  239.783   4.1257  242.563   5.8884  237.103   5.7823  155.727   1.8906  153.964   1.8778 1.762512 2.664699 
1 1 1    1   25   10 o  251.634   1.5362  633.422   7.7294  634.714   10.815  632.073   11.050  251.897   2.1468  251.370   2.1980 0.5265045 3.072451 
1 1 1    1   25   11 o  336.144   1.8439  1130.52   12.395  1134.66   17.406  1126.26   17.654  336.770   2.5842  335.518   2.6309 1.251617 3.687811 
1 1 1    1   25   12 o  119.884   1.5222  142.959   3.5875  139.526   4.6371  148.077   5.6619  118.105   1.9631  121.663   2.3269 -3.558327 3.044357 
1 1 1    1   25   13 o  247.118   1.5317  610.968   7.5690  615.273   10.628  606.537   10.782  248.002   2.1427  246.234   2.1894 1.768753 3.063453 
1 1 1    1   25   14 o  285.491   1.7686  814.752   10.029  821.853   15.124  809.179   13.399  286.592   2.6387  284.391   2.3558 2.200714 3.537260 
1 1 1    1   25   15 o  354.064   2.2123  1254.78   15.659  1252.71   21.806  1256.98   22.499  353.768   3.0820  354.360   3.1746 -0.5921021 4.424563 
1 1 1    1   25   16 o  216.561   1.8143  467.177   7.1728  464.110   8.5339  474.557   13.239  215.387   1.9811  217.735   3.0402 -2.348587 3.628691 
1 1 1    1   25   17 o  177.863   1.6696  317.308   5.5338  318.650   6.7105  314.455   9.7832  178.473   1.8800  177.254   2.7597 1.218674 3.339161 
1 1 1    1   25   18 f  332.983   1.8348  1109.48   12.216  1102.75   17.048  1116.58   17.513  331.948   2.5678  334.017   2.6216 -2.069427 3.669640 
1 1 1    1   25   19 o  126.323   1.3939  159.551   3.5164  157.763   4.8292  161.569   5.1302  125.572   1.9229  127.074   2.0186 -1.502434 2.787858 
1 1 1    1   25   20 o  271.905   1.7737  741.570   9.5688  727.418   14.401  752.758   12.804  269.560   2.6712  274.250   2.3344 -4.690125 3.547463 
1 1 1    1   25   21 o  328.584   2.1072  1080.54   13.844  1112.49   19.859  1050.34   19.309  333.306   2.9791  323.862   2.9810 9.444366 4.214473 
1 1 1    1   25   22 o  177.093   1.7798  315.045   6.2652  303.023   9.2896  325.077   8.4856  173.971   2.6699  180.215   2.3543 -6.243729 3.559630 
1 1 1    1   25   23 o  152.663   1.7167  231.766   4.9561  228.613   6.0680  238.085   8.5896  151.141   2.0074  154.185   2.7855 -3.044189 3.433452 
1 1 1    1   25   24 o   31.796   5.4267   9.3603   3.1837   7.3628   3.7543   14.475   6.0075   26.524   6.9814   37.068   8.3100 -10.54322 10.85340 
1 1 1    1   25   25 o  102.646   1.8441  106.533   3.7252   99.117   5.6903  112.095   4.9279   99.475   2.8602  105.817   2.3285 -6.341522 3.688170 
1 1 1    1   25   26 f  181.918   1.5921  330.291   5.7209  324.936   7.4938  337.771   8.8572  180.171   2.0796  183.664   2.4112 -3.492859 3.184174 
1 1 1    1   25   27 o  211.508   1.7447  448.069   7.3795  455.016   10.435  441.119   10.438  213.150   2.4477  209.865   2.4868 3.285370 3.489331 
1 1 1    1   25   28 o   93.618   1.9590   87.863   3.6220   88.078   4.7633   87.569   5.5769   93.769   2.5399   93.468   2.9833 0.3015289 3.918057 
1 1 1    1   25   29 o   76.983   2.1081   59.391   3.2441   58.504   4.5019   60.350   4.6788   76.388   2.9467   77.578   3.0155 -1.190788 4.216239 
1 1 1    1   25   30 o   44.086   3.4010   19.589   2.9982   20.095   4.2542   19.089   4.2261   44.655   4.7633   43.516   4.8558 1.138973 6.802026 
1 1 1    1   25   31 o   39.099   3.9836   15.497   3.1039   16.710   4.3427   14.230   4.4380   40.689   5.3365   37.508   5.9160 3.180660 7.967264 
1 1 1    1   25   32 o   38.712   4.2934   15.162   3.3089   14.840   4.4513   15.560   4.9470   38.275   5.8148   39.148   6.3183 -0.8726883 8.586766 
1 1 1    1   25   33 o   68.146   2.6924   46.763   3.6289   46.505   5.5521   46.955   4.7948   67.950   4.0854   68.342   3.5079 -0.3922348 5.384804 
1 1 1    1   25   34 o   67.965   2.5075   46.494   3.4066   45.092   4.8380   47.873   4.7977   66.940   3.6137   68.989   3.4772 -2.049263 5.014905 
1 1 1    1   25   35 o   52.616   3.5824   28.045   3.7688   28.342   5.4051   27.764   5.2578   52.881   5.1106   52.351   5.0216 0.5301743 7.164856 
1 1 1    1   25   36 f   73.003   2.7543   52.979   3.9199   57.287   6.3958   50.387   4.9609   75.283   4.2479   70.724   3.5072 4.558746 5.508605 
1 1 1    1   25   37 o   66.771   2.5563   45.155   3.4043   42.703   4.9075   47.430   4.7265   64.988   3.7757   68.554   3.4473 -3.565437 5.112671 
1 1 1    1   25   38 o   14.174   4.6085  -3.2371   3.0446  -5.1001   4.2927  -1.3512   4.3190   12.861   6.1212   15.487   6.8908 -2.625110 9.216927 
1 1 1    1   25   39 o   79.470   2.3561   63.828   3.7281   63.147   5.0292   64.659   5.5547   79.041   3.1814   79.899   3.4761 -0.8580933 4.712129 
1 1 1    1   25   40 o   50.447   3.4063   26.009   3.4171   22.562   4.6107   30.209   5.0899   46.736   4.9326   54.159   4.6991 -7.422539 6.812683 
1 1 1    1   25   41 f   26.408   5.4803   7.1205   3.4926   1.8569   4.8529   12.776   5.0303   19.074   7.8671   33.742   7.6318 -14.66797 10.96060 
1 1 1    1   25   42 o   46.920   4.2785   22.841   3.9712   26.414   6.2004   20.356   5.1710   49.903   6.2124   43.938   5.8845 5.965546 8.556934 
1 1 1    1   25   43 o   15.458   5.1940  -6.0485   4.3406  -4.6143   6.4082  -7.2644   5.9004   16.479   7.7226   14.436   6.9476 2.043047 10.38791 
1 1 1    1   25   44 o   26.639   6.4204   8.4304   4.1254   9.4960   5.7534   7.3029   5.9184   27.983   9.0385   25.295   9.1210 2.687586 12.84079 
1 1 1    1   25   45 f   24.037   6.8007   4.4741   4.8992   10.830   8.2194   0.9717   6.1016   28.912   10.711   19.162   8.3834 9.749674 13.60149 
1 1 1    1   25   46 o   33.193   7.0420   15.426   4.9814   13.853   9.0499   16.110   5.9667   30.638   11.256   35.747   8.4656 -5.109373 14.08405 
1 1 1    1   25   47 o   22.289   5.7772   3.7445   4.2137  -5.1670   6.2045   11.373   5.7406   15.267   7.2931   29.310   8.9618 -14.04305 11.55441 
1 1 1    1   25   48 f   21.613   6.4544   4.3749   4.7721   5.8397   5.7053   0.9633   8.7070   22.435   8.7742   20.792   9.4684 1.642536 12.90878 
1 1 1    1   25   49 o   20.443   6.1409   4.0266   4.4346   1.1621   5.9361   7.6444   6.6710   17.711   7.9729   23.174   9.3422 -5.462255 12.28179 
1 1 1    1   26    0 o  146.776   2.6990  215.697   7.9170  215.697   7.9170  215.697   7.9170  146.776   2.6990  146.776   2.6990 0.000000 0.000000 
1 1 1    1   26    1 o  305.732   1.9746  934.589   12.070  955.728   17.363  914.825   16.789  309.074   2.8089  302.389   2.7761 6.684509 3.949239 
1 1 1    1   26    2 o  427.641   2.2206  1829.82   18.992  1837.25   26.972  1822.52   26.747  428.501   3.1473  426.780   3.1336 1.720551 4.441247 
1 1 1    1   26    3 o  464.912   2.3828  2161.92   22.148  2199.47   31.847  2126.76   30.821  468.816   3.3966  461.008   3.3427 7.808258 4.765566 
1 1 1    1   26    4 f  106.749   1.6247  113.962   3.4396  113.760   4.5754  114.225   5.2158  106.643   2.1452  106.856   2.4406 -0.2127686 3.249346 
1 1 1    1   26    5 o  409.486   2.1380  1677.74   17.510  1672.96   24.675  1682.58   24.850  408.899   3.0173  410.073   3.0300 -1.174011 4.276052 
1 1 1    1   26    6 f  271.919   1.7165  739.767   9.2462  739.076   14.078  740.292   12.261  271.800   2.5898  272.038   2.2536 -0.2380371 3.433063 
1 1 1    1   26    7 o  102.670   1.6260  104.799   3.3077  110.027   5.0856  100.966   4.3546  104.873   2.4247  100.466   2.1672 4.406891 3.252036 
1 1 1    1   26    8 o  269.012   1.7080  724.261   9.1093  721.690   13.814  726.238   12.117  268.582   2.5717  269.442   2.2485 -0.8592834 3.416046 
1 1 1    1   26    9 o  160.233   1.4561  257.159   4.6310  254.026   6.9696  259.636   6.1967  159.355   2.1868  161.111   1.9231 -1.756058 2.912135 
1 1 1    1   26   10 o  353.242   2.0734  1247.42   14.448  1241.52   18.910  1255.70   22.394  352.258   2.6841  354.227   3.1610 -1.968384 4.146827 
1 1 1    1   26   11 o  265.219   1.9271  706.992   9.6677  713.685   11.908  694.047   16.560  267.095   2.2291  263.343   3.1442 3.752472 3.854167 
1 1 1    1   26   12 o  152.022   1.4773  232.843   4.4195  241.221   5.8151  221.386   6.8000  155.289   1.8724  148.755   2.2856 6.533173 2.954644 
1 1 1    1   26   13 o  248.613   1.7619  618.476   8.7555  618.690   12.172  618.247   12.604  248.660   2.4475  248.566   2.5353 0.9436035E-01 3.523889 
1 1 1    1   26   14 o  141.111   1.5725  199.348   4.4252  200.875   6.0467  197.587   6.4936  141.696   2.1337  140.525   2.3105 1.170334 3.144968 
1 1 1    1   26   15 o  209.127   1.5424  440.210   6.3868  458.945   8.5618  416.706   9.5900  214.183   1.9987  204.072   2.3497 10.11115 3.084766 
1 1 1    1   26   16 o  174.348   1.3754  303.196   4.7734  295.261   6.4091  313.079   7.1531  171.798   1.8653  176.899   2.0218 -5.101547 2.750833 
1 1 1    1   26   17 o   94.131   1.5367   88.522   2.8783   87.331   3.8682   90.000   4.3084   93.426   2.0702   94.837   2.2715 -1.411774 3.073307 
1 1 1    1   26   18 f   66.266   2.5367   44.056   3.1642   43.814   5.4905   44.176   3.8719   66.109   4.1526   66.424   2.9146 -0.3151550 5.073368 
1 1 1    1   26   19 o  170.537   1.4671  289.575   4.9192  283.385   6.3636  298.764   7.7542  168.294   1.8906  172.780   2.2440 -4.486557 2.934247 
1 1 1    1   26   20 o  301.496   1.7289  909.899   10.424  912.820   14.663  906.914   14.823  301.987   2.4277  301.004   2.4622 0.9826660 3.457799 
1 1 1    1   26   21 o   99.468   1.7046   98.998   3.3076   98.853   4.2329   99.225   5.3004   99.386   2.1295   99.550   2.6622 -0.1642532 3.409108 
1 1 1    1   26   22 o  185.747   1.6735  349.383   5.9267  359.159   7.4006  331.903   9.8963  189.444   1.9532  182.050   2.7180 7.394028 3.347056 
1 1 1    1   26   23 o   75.955   2.2352   57.898   3.3899   60.058   4.7218   55.599   4.8697   77.425   3.0493   74.485   3.2689 2.940094 4.470340 
1 1 1    1   26   24 o   44.145   2.8575   19.326   2.5047   17.742   3.3089   21.452   3.8331   42.054   3.9341   46.235   4.1453 -4.180710 5.714922 
1 1 1    1   26   25 o   43.957   4.2653   19.912   3.5676   18.005   5.8914   21.017   4.4830   42.197   6.9809   45.718   4.9029 -3.520897 8.530598 
1 1 1    1   26   26 o   95.170   1.7790   90.817   3.3820   95.250   4.7593   86.296   4.8068   97.523   2.4401   92.817   2.5894 4.705757 3.557977 
1 1 1    1   26   27 o  146.677   1.5308  215.482   4.4891  219.525   6.3087  211.336   6.3892  148.074   2.1302  145.280   2.1989 2.793839 3.061578 
1 1 1    1   26   28 o   75.132   2.4869   54.907   3.5396   51.509   4.2991   62.059   6.2367   71.673   2.9991   78.591   3.9678 -6.918503 4.973760 
1 1 1    1   26   29 o   67.343   2.4813   45.037   3.3210   41.146   4.4057   50.158   5.0539   64.017   3.4410   70.669   3.5758 -6.652489 4.962521 
1 1 1    1   26   30 o   52.740   2.9632   27.980   3.1245   26.992   4.4042   28.980   4.4333   51.799   4.2512   53.682   4.1292 -1.882938 5.926497 
1 1 1    1   26   31 o   64.971   2.5095   42.395   3.2602   41.863   4.5526   42.955   4.6710   64.555   3.5261   65.388   3.5718 -0.8323975 5.019083 
1 1 1    1   26   32 o   82.387   2.8624   69.527   4.5284   72.924   5.7412   63.934   7.3666   85.186   3.3698   79.589   4.6279 5.596519 5.724772 
1 1 1    1   26   33 o  144.222   1.6422  208.543   4.7359  203.060   6.6834  214.073   6.7118  142.313   2.3481  146.130   2.2965 -3.816711 3.284444 
1 1 1    1   26   34 f   93.405   2.7415   84.290   4.8539   99.202   8.6014   77.322   5.8795   99.127   4.3386   87.683   3.3527 11.44387 5.483059 
1 1 1    1   26   35 o   42.925   3.9750   18.498   3.3883   21.598   5.1433   16.121   4.5037   46.063   5.5828   39.786   5.6599 6.277264 7.949973 
1 1 1    1   26   36 o   50.786   3.0667   26.072   3.1101   24.839   4.2561   27.484   4.5558   49.508   4.2984   52.064   4.3752 -2.556263 6.133403 
1 1 1    1   26   37 o   18.236   5.2369   1.6536   2.9855   1.2257   4.2218   2.0816   4.2225   17.757   7.3324   18.715   7.4790 -0.9582272 10.47371 
1 1 1    1   26   38 o   65.489   2.5114   43.451   3.2889   44.025   4.6357   42.869   4.6669   65.933   3.5155   65.045   3.5875 0.8886566 5.022818 
1 1 1    1   26   39 o   17.788   5.2747   1.0214   3.1624   1.6917   4.1598   0.1035   4.8677   17.998   7.3297   17.577   7.5871 0.4200592 10.54933 
1 1 1    1   26   40 o   82.516   2.4638   69.424   4.0538   64.567   5.8059   74.044   5.6626   79.628   3.6456   85.405   3.3151 -5.776619 4.927562 
1 1 1    1   26   41 o   19.901   5.6686   2.6497   3.4807   3.4224   4.8156   1.8044   5.0369   20.610   8.0610   19.193   7.9721 1.417017 11.33727 
1 1 1    1   26   42 o   49.499   4.4720   26.540   4.3352   32.409   6.1410   20.711   6.1208   55.402   5.5423   43.597   7.0198 11.80494 8.943945 
1 1 1    1   26   43 o   25.646   9.3194   0.0000   0.0000  ?   ?    7.4794   6.1892  ?   ?    25.646   9.3194      ?      ? 
1 1 1    1   26   44 o   21.607   6.1496   4.0109   4.0767   3.1556   5.6357   4.9497   5.9044   20.621   8.4868   22.594   8.9021 -1.973179 12.29929 
1 1 1    1   26   45 o   23.274   6.6183   5.5934   4.8681   1.7889   8.1104   7.7361   6.0865   21.384   9.4856   25.164   9.2322 -3.780506 13.23668 
1 1 1    1   26   46 o   28.623   7.3236   10.929   5.1141   13.947   9.0985   9.5352   6.1832   30.416   11.269   26.830   9.3571 3.586691 14.64714 
1 1 1    1   26   47 o   33.858   6.1675   14.909   4.3079   10.792   5.8854   19.660   6.3227   28.286   9.1421   39.429   8.2810 -11.14282 12.33506 
1 1 1    1   26   48 o   16.987   5.5187  -2.9314   4.7911   2.9758   5.8188 -15.3666   8.4425   19.508   8.3546   14.467   7.2130 5.040831 11.03746 
1 1 1    1   27    0 o   81.291   2.9595   64.968   4.5485   71.963   7.9172   61.522   5.5572   84.406   4.7209   78.175   3.5703 0.000000 0.000000 
1 1 1    1   27    1 o  163.188   1.4548  267.230   4.7185  274.819   6.3802  258.069   7.0102  165.756   1.9246  160.619   2.1822 5.136780 2.909672 
1 1 1    1   27    2 o   82.932   1.8242   68.500   2.9880   66.926   3.9078   70.716   4.6364   81.792   2.3889   84.071   2.7575 -2.278732 3.648316 
1 1 1    1   27    3 o   89.195   1.9970   77.590   3.3345   74.139   4.0153   85.260   5.9857   86.088   2.3321   92.303   3.2424 -6.215164 3.993985 
1 1 1    1   27    4 o  162.388   1.3537  263.704   4.3961  269.007   6.2694  258.575   6.1659  163.993   1.9115  160.782   1.9175 3.211411 2.707491 
1 1 1    1   27    5 o  147.318   1.3755  217.099   4.0519  216.363   5.7819  217.810   5.6800  147.073   1.9657  147.564   1.9246 -0.4916077 2.750978 
1 1 1    1   27    6 o  321.408   1.7814  1033.48   11.451  1030.68   16.095  1036.35   16.294  320.968   2.5073  321.849   2.5313 -0.8803406 3.562893 
1 1 1    1   27    7 o  341.182   1.8567  1164.61   12.669  1173.21   17.987  1156.15   17.848  342.432   2.6263  339.932   2.6253 2.499634 3.713437 
1 1 1    1   27    8 o  116.464   1.4037  135.611   3.2688  139.787   4.6812  131.638   4.5665  118.213   1.9800  114.715   1.9904 3.497498 2.807467 
1 1 1    1   27    9 o  153.540   1.4660  236.200   4.4368  233.651   6.8646  238.029   5.8144  152.823   2.2459  154.258   1.8846 -1.434982 2.931913 
1 1 1    1   27   10 o  252.725   2.0048  641.798   9.9321  652.795   12.889  625.725   15.583  255.421   2.5232  250.029   3.1162 5.391968 4.009662 
1 1 1    1   27   11 o  137.114   1.3699  188.109   3.7554  189.513   5.2536  186.642   5.3702  137.638   1.9085  136.590   1.9658 1.047928 2.739843 
1 1 1    1   27   12 o  172.252   1.4497  297.122   4.9835  292.198   7.2554  301.521   6.8568  170.897   2.1228  173.607   1.9748 -2.710587 2.899303 
1 1 1    1   27   13 o  174.666   1.4704  305.514   5.1280  299.634   7.4276  310.870   7.0884  173.055   2.1460  176.276   2.0106 -3.220520 2.940727 
1 1 1    1   27   14 o  121.214   1.3994  147.077   3.3855  148.361   4.6528  145.632   4.9353  121.779   1.9104  120.649   2.0453 1.129242 2.798717 
1 1 1    1   27   15 o  189.243   1.5120  356.894   5.6086  351.273   7.2179  365.459   8.9102  187.380   1.9260  191.105   2.3312 -3.725769 3.023920 
1 1 1    1   27   16 o  188.583   1.7820  359.801   6.3200  344.502   10.880  367.592   7.7642  185.495   2.9326  191.671   2.0254 -6.176483 3.564074 
1 1 1    1   27   17 o  147.311   1.3716  217.004   4.0363  214.598   5.5636  219.678   5.8648  146.451   1.8995  148.171   1.9791 -1.719833 2.743105 
1 1 1    1   27   18 o  229.165   1.4939  525.393   6.8393  522.630   9.4407  528.445   9.9215  228.534   2.0655  229.795   2.1588 -1.260757 2.987741 
1 1 1    1   27   19 o   96.907   1.5295   94.235   2.9492   96.761   4.0051   91.243   4.3589   98.334   2.0365   95.480   2.2826 2.853424 3.059034 
1 1 1    1   27   20 f   72.325   2.0239   51.458   2.8411   48.753   3.5663   56.156   4.7006   69.781   2.5553   74.869   3.1392 -5.087814 4.047714 
1 1 1    1   27   21 o  113.705   1.7683  130.796   3.7297  133.136   4.5214  125.815   6.5980  115.340   1.9600  112.070   2.9437 3.270340 3.536529 
1 1 1    1   27   22 o   78.442   1.9434   61.639   3.0431   56.770   4.2673   66.678   4.3409   75.285   2.8341   81.599   2.6599 -6.313698 3.886775 
1 1 1    1   27   23 o   25.511   4.7507   6.5657   2.5228   4.2820   3.3887   9.4053   3.7787   21.064   6.9400   29.959   6.4895 -8.895145 9.501426 
1 1 1    1   27   24 o   85.642   2.2379   74.705   3.6798   69.067   6.0007   78.104   4.6586   82.979   3.6158   88.304   2.6378 -5.325165 4.475704 
1 1 1    1   27   25 o   58.579   2.6878   34.291   3.1354   32.933   4.2094   35.984   4.6991   57.289   3.6738   59.870   3.9244 -2.580631 5.375694 
1 1 1    1   27   26 o   86.853   2.0047   75.269   3.4686   79.141   5.1861   72.135   4.6658   88.860   2.9181   84.846   2.7496 4.013298 4.009464 
1 1 1    1   27   27 o   41.163   3.5045   16.962   2.8753   15.290   3.9019   18.948   4.2533   38.954   5.0083   43.372   4.9033 -4.417721 7.008997 
1 1 1    1   27   28 o  184.404   1.6560  340.170   6.0344  337.427   7.9288  343.946   9.3029  183.547   2.1599  185.260   2.5108 -1.713074 3.311946 
1 1 1    1   27   29 o   55.902   2.8144   31.423   3.1457   31.807   4.4141   31.026   4.4843   56.254   3.9234   55.551   4.0362 0.7030220 5.628802 
1 1 1    1   27   30 o  178.558   1.5477  319.423   5.5263  323.441   7.7846  315.341   7.8464  179.693   2.1661  177.423   2.2112 2.270584 3.095375 
1 1 1    1   27   31 o   18.969   5.4985   1.4643   3.2879   2.7457   3.9934  -1.2321   5.7929   19.422   7.4003   18.517   8.1344 0.9046192 10.99692 
1 1 1    1   27   32 o   67.230   2.9320   47.504   3.7650   54.897   4.9214   37.072   5.8462   73.902   3.3297   60.558   4.8269 13.34335 5.863935 
1 1 1    1   27   33 o   94.691   2.0752   90.194   3.8977   88.933   5.8810   91.181   5.2049   94.073   3.1258   95.310   2.7305 -1.236816 4.150458 
1 1 1    1   27   34 o   40.037   3.9266   16.379   3.1189   13.986   4.3993   18.798   4.4224   37.034   5.9395   43.039   5.1377 -6.005074 7.853276 
1 1 1    1   27   35 o  120.112   1.8689  143.517   4.4287  153.500   6.9457  136.678   5.7488  123.559   2.8107  116.665   2.4638 6.893562 3.737716 
1 1 1    1   27   36 o   22.435   5.4732   4.7890   3.0497   6.4757   4.3045   3.0888   4.3216   24.800   7.7966   20.071   7.6836 4.728621 10.94647 
1 1 1    1   27   37 o   73.539   2.5594   54.501   3.6906   56.174   5.8624   53.403   4.7500   74.382   3.9407   72.696   3.2671 1.685890 5.118885 
1 1 1    1   27   38 o   39.210   3.9325   15.946   3.0682   14.075   4.3171   17.856   4.3616   36.805   5.8647   41.614   5.2405 -4.808586 7.864964 
1 1 1    1   27   39 o   89.823   2.5377   82.864   4.4842   86.882   5.9247   77.476   6.8611   92.556   3.2006   87.089   3.9391 5.466774 5.075458 
1 1 1    1   27   40 o   20.187   5.5526   2.8227   3.3780   0.1250   4.7859   5.5009   4.7686   17.258   7.4870   23.116   8.2018 -5.857481 11.10519 
1 1 1    1   27   41 o   64.425   3.5714   43.177   4.5891   38.955   6.3440   47.811   6.6465   61.052   5.1955   67.798   4.9017 -6.746208 7.142821 
1 1 1    1   27   42 o   25.695   6.3015   7.1908   4.1461   10.761   5.9315   3.7798   5.7978   29.789   9.1099   21.601   8.7089 8.187935 12.60301 
1 1 1    1   27   43 o   29.028   6.4025   10.077   4.4028   14.740   6.2492   5.4820   6.2041   34.639   8.9566   23.416   9.1514 11.22262 12.80505 
1 1 1    1   27   44 o   18.990   5.7115   0.3416   4.1460   5.4889   5.7937  -5.0612   5.9357   22.789   8.8564   15.190   7.2144 7.599585 11.42297 
1 1 1    1   27   45 o   16.325   5.5167  -9.6370   4.6517   2.7887   8.0091 -15.9622   5.7143   21.640   9.5344   11.010   5.5526 10.63014 11.03342 
1 1 1    1   27   46 o   18.520   8.8054  -4.5884   8.8629  -4.5884   8.8629  ?   ?    18.520   8.8054  ?   ?       ?      ? 
1 1 1    1   27   47 o   20.203   5.8179   3.4846   3.6849   1.5994   4.7799   6.2462   5.7852   17.557   7.5473   22.850   8.8561 -5.292646 11.63579 
1 1 1    1   28    0 o  198.418   1.9945  394.140   7.9089  383.456   11.189  404.807   11.181  195.726   2.8597  201.110   2.7810 0.000000 0.000000 
1 1 1    1   28    1 o  189.552   1.3940  359.405   5.2844  358.466   7.4419  360.360   7.5050  189.303   1.9656  189.802   1.9771 -0.4991760 2.787911 
1 1 1    1   28    2 o  335.135   2.2786  1113.10   14.163  1095.20   17.021  1153.38   25.537  330.850   2.5724  339.420   3.7619 -8.570740 4.557278 
1 1 1    1   28    3 o  230.017   1.5880  529.151   7.2277  528.277   9.5466  530.325   11.063  229.802   2.0771  230.233   2.4027 -0.4310303 3.176038 
1 1 1    1   28    4 o   71.320   2.0601   50.723   2.9164   49.503   3.8719   52.323   4.4336   70.335   2.7525   72.305   3.0659 -1.969849 4.120181 
1 1 1    1   28    5 o  119.913   1.5163  143.446   3.5859  141.475   4.6811  146.244   5.5787  118.923   1.9681  120.903   2.3071 -1.979889 3.032527 
1 1 1    1   28    6 o   40.484   2.9648   16.479   2.3914   17.685   3.3306   15.195   3.4357   42.023   3.9629   38.945   4.4110 3.077709 5.929654 
1 1 1    1   28    7 o  164.512   1.3454  270.435   4.4227  263.886   6.1032  277.677   6.4181  162.417   1.8789  166.606   1.9261 -4.188461 2.690730 
1 1 1    1   28    8 o  215.157   1.4335  462.781   6.1659  451.676   8.5675  474.714   8.8809  212.482   2.0161  217.833   2.0385 -5.350616 2.867022 
1 1 1    1   28    9 o  176.165   1.4385  310.139   5.0247  307.914   6.6705  313.057   7.6397  175.441   1.9011  176.890   2.1595 -1.449203 2.877034 
1 1 1    1   28   10 o  171.202   1.5965  292.948   5.4606  286.947   7.5181  299.649   7.9443  169.349   2.2197  173.054   2.2953 -3.704315 3.193056 
1 1 1    1   28   11 o   60.472   2.1990   36.608   2.6526   33.176   3.7072   40.209   3.7971   57.565   3.2200   63.379   2.9956 -5.813557 4.397921 
1 1 1    1   28   12 o  229.972   1.6128  527.226   7.3512  543.422   11.246  515.143   9.7137  233.036   2.4130  226.907   2.1404 6.128296 3.225513 
1 1 1    1   28   13 o  252.874   1.5653  639.940   7.9154  646.945   11.136  632.788   11.253  254.274   2.1898  251.473   2.2374 2.800766 3.130682 
1 1 1    1   28   14 o  132.118   1.6304  174.585   4.3054  172.102   5.9646  177.286   6.2210  131.140   2.2741  133.097   2.3370 -1.957703 3.260883 
1 1 1    1   28   15 o  305.552   1.7423  934.021   10.642  921.114   14.770  947.953   15.345  303.362   2.4344  307.743   2.4932 -4.380981 3.484577 
1 1 1    1   28   16 o  134.803   1.3901  181.969   3.7405  184.194   5.1481  179.480   5.4439  135.680   1.8972  133.927   2.0324 1.752899 2.780281 
1 1 1    1   28   17 o  202.517   1.4310  410.441   5.7919  411.497   8.0483  409.308   8.3416  202.790   1.9844  202.244   2.0622 0.5452118 2.861936 
1 1 1    1   28   18 o  194.876   1.4215  380.100   5.5314  381.219   7.6158  378.851   8.0470  195.183   1.9509  194.568   2.0679 0.6151123 2.842963 
1 1 1    1   28   19 o  146.362   1.7594  217.373   4.6718  221.516   5.5704  207.549   8.5777  148.783   1.8720  143.941   2.9796 4.842209 3.518848 
1 1 1    1   28   20 o  116.188   1.5763  134.327   3.5443  132.018   4.4607  138.283   5.8374  114.855   1.9419  117.521   2.4836 -2.665459 3.152610 
1 1 1    1   28   21 o  228.030   1.6242  519.618   7.2966  515.317   9.5115  525.769   11.375  226.906   2.0959  229.154   2.4819 -2.248825 3.248460 
1 1 1    1   28   22 o   25.846   4.6671   6.9946   2.4176   6.8861   3.3111   7.1184   3.5383   25.628   6.4581   26.064   6.7396 -0.4355602 9.334297 
1 1 1    1   28   23 f  101.791   1.8016  103.932   3.6611  106.953   5.0730  100.649   5.2888  103.343   2.4545  100.240   2.6380 3.102852 3.603283 
1 1 1    1   28   24 o   17.220   5.0600   0.1251   3.0058   2.5678   4.2134  -2.4063   4.2892   19.615   7.5670   14.825   6.7197 4.789690 10.11997 
1 1 1    1   28   25 o  115.787   1.5848  134.206   3.6618  133.587   5.0087  134.917   5.3670  115.506   2.1682  116.069   2.3120 -0.5629578 3.169591 
1 1 1    1   28   26 o  132.464   1.7869  176.008   4.7283  181.058   6.5881  170.643   6.7900  134.434   2.4503  130.495   2.6016 3.938965 3.573875 
1 1 1    1   28   27 o   72.159   2.3640   52.391   3.4006   50.470   4.9591   54.096   4.6720   70.894   3.4975   73.423   3.1815 -2.528915 4.728092 
1 1 1    1   28   28 o  122.781   1.7817  151.574   4.3051  154.019   5.6335  148.142   6.6746  123.999   2.2716  121.563   2.7453 2.436241 3.563307 
1 1 1    1   28   29 o  126.074   1.6673  159.269   4.2040  158.458   5.9559  160.073   5.9348  125.753   2.3681  126.394   2.3477 -0.6413269 3.334625 
1 1 1    1   28   30 f   75.456   2.4116   57.479   3.5902   58.879   4.7388   55.592   5.5007   76.573   3.0943   74.338   3.6998 2.234558 4.823173 
1 1 1    1   28   31 o   63.593   2.9148   42.462   3.5474   30.281   5.2417   52.756   4.8186   54.737   4.7881   72.448   3.3256 -17.71026 5.829677 
1 1 1    1   28   32 o  104.553   2.2142  109.571   4.6050  107.274   6.1702  112.458   6.9187  103.342   2.9853  105.763   3.2709 -2.420441 4.428401 
1 1 1    1   28   33 o   47.025   3.6237   22.441   3.3790   22.491   4.4994   22.375   5.1173   47.130   4.7734   46.919   5.4533 0.2106857 7.247327 
1 1 1    1   28   34 o   73.848   2.3604   55.114   3.4491   65.544   4.9489   45.263   4.8095   80.706   3.0660   66.990   3.5897 13.71616 4.720855 
1 1 1    1   28   35 o   57.283   3.0220   33.346   3.4365   33.150   5.1746   33.502   4.5966   57.076   4.5330   57.489   3.9978 -0.4124908 6.044071 
1 1 1    1   28   36 o   41.963   4.2054   18.356   3.4479   19.013   4.4780   17.400   5.4036   43.053   5.2005   40.872   6.6103 2.181103 8.410793 
1 1 1    1   28   37 o   25.178   5.3064   6.7511   3.3443   0.5095   5.2653   10.972   4.3298   18.645   7.9649   31.711   7.0136 -13.06624 10.61280 
1 1 1    1   28   38 f   33.153   5.0083   12.016   3.1981   11.141   4.2183   13.199   4.9045   31.815   6.8263   34.491   7.3303 -2.675232 10.01660 
1 1 1    1   28   39 o   60.705   2.8667   37.390   3.4572   43.989   5.1711   32.056   4.6489   65.537   3.9451   55.872   4.1603 9.664745 5.733429 
1 1 1    1   28   40 o   28.915   6.1098   9.4784   4.0022   13.099   5.6082   5.7210   5.7131   33.755   8.3439   24.074   8.9274 9.681404 12.21960 
1 1 1    1   28   41 o   29.553   6.4564   10.481   4.1960   10.808   5.7393   10.105   6.1502   30.063   8.9150   29.043   9.3414 1.019171 12.91276 
1 1 1    1   28   42 o   58.899   3.8118   37.039   4.4794   37.304   6.1453   36.739   6.5432   59.262   5.1848   58.535   5.5891 0.7270699 7.623661 
1 1 1    1   28   43 o   25.708   6.3062   7.7397   4.1357   4.5417   5.9156   10.797   5.7841   22.056   8.8363   29.361   8.9996 -7.305199 12.61239 
1 1 1    1   28   44 o   26.531   6.4133   9.0082   4.1287   10.494   5.8131   7.4960   5.8648   28.372   9.0774   24.690   9.0621 3.681965 12.82657 
1 1 1    1   28   45 o   26.045   6.8124   9.0099   4.7358   7.1014   7.9625   10.055   5.8911   24.563   10.095   27.527   9.1504 -2.963959 13.62481 
1 1 1    1   28   46 o   23.468   6.8598   5.3947   4.9324   10.158   8.7353   3.1655   5.9762   26.842   10.744   20.094   8.5316 6.748287 13.71970 
1 1 1    1   28   47 o   18.553   5.9588   0.5335   4.6427   3.4389   7.6835  -1.1372   5.8266   20.717   9.2058   16.388   7.5686 4.329014 11.91767 
1 1 1    1   29    0 o  150.447   2.4360  230.300   6.8057  236.589   8.2894  217.294   11.921  153.715   2.6982  147.179   4.0566 0.000000 0.000000 
1 1 1    1   29    1 o  162.783   1.4943  265.489   4.7977  267.468   6.2962  262.750   7.4086  163.513   1.9253  162.052   2.2859 1.461044 2.988644 
1 1 1    1   29    2 o  188.354   1.3859  354.867   5.2203  351.449   7.3240  358.397   7.4428  187.433   1.9538  189.276   1.9661 -1.843048 2.771787 
1 1 1    1   29    3 o  145.990   1.4973  213.416   4.3348  214.676   5.7759  211.791   6.5591  146.488   1.9714  145.492   2.2541 0.9966431 2.994594 
1 1 1    1   29    4 f  221.157   1.4518  488.771   6.4177  505.995   9.2722  472.932   8.8918  224.892   2.0615  217.421   2.0448 7.470749 2.903632 
1 1 1    1   29    5 o  208.191   1.5439  435.100   6.3563  443.810   8.4297  423.622   9.6772  210.622   2.0011  205.759   2.3516 4.863174 3.087805 
1 1 1    1   29    6 o  290.007   1.8058  836.473   10.300  814.301   13.321  869.436   16.242  285.275   2.3347  294.740   2.7554 -9.465088 3.611514 
1 1 1    1   29    7 f  310.775   1.8943  965.548   11.628  960.092   15.268  973.083   17.943  309.750   2.4646  311.800   2.8773 -2.050598 3.788541 
1 1 1    1   29    8 o  163.002   1.6066  265.743   5.0149  265.478   6.2464  266.223   8.4116  162.901   1.9172  163.103   2.5786 -0.2014160 3.213273 
1 1 1    1   29    9 o  203.614   1.4152  414.776   5.7632  412.387   8.1393  417.178   8.1615  203.026   2.0045  204.202   1.9984 -1.176163 2.830475 
1 1 1    1   29   10 o  171.749   1.6499  298.539   5.4383  282.882   8.9433  307.725   6.8503  168.118   2.6598  175.380   1.9530 -7.262039 3.299834 
1 1 1    1   29   11 f  164.447   1.4817  270.883   4.8557  266.970   7.1501  274.232   6.6151  163.340   2.1887  165.555   1.9978 -2.215454 2.963411 
1 1 1    1   29   12 o   82.799   1.7037   68.481   2.8136   66.898   3.8219   70.355   4.1573   81.759   2.3373   83.840   2.4793 -2.081474 3.407340 
1 1 1    1   29   13 o  144.819   1.4932  208.277   4.2066  203.240   5.3288  216.607   6.8524  142.524   1.8694  147.114   2.3289 -4.590347 2.986434 
1 1 1    1   29   14 o  246.633   1.5443  608.805   7.6163  615.462   10.726  602.037   10.816  247.994   2.1626  245.271   2.2050 2.723160 3.088514 
1 1 1    1   29   15 o  113.987   1.5626  130.221   3.5504  127.528   5.2079  132.560   4.8530  112.880   2.3068  115.094   2.1083 -2.213730 3.125117 
1 1 1    1   29   16 o  180.664   1.3936  326.831   5.0297  331.863   6.9826  321.404   7.2513  182.114   1.9171  179.214   2.0231 2.899231 2.787131 
1 1 1    1   29   17 f  150.627   1.7297  228.433   4.7542  230.324   5.6759  223.986   8.7032  151.714   1.8706  149.541   2.9100 2.172791 3.459351 
1 1 1    1   29   18 o  255.877   1.7174  657.550   8.6714  668.548   11.423  642.593   13.321  258.436   2.2100  253.318   2.6293 5.118057 3.434765 
1 1 1    1   29   19 o   44.062   3.1315   19.978   2.6036   21.095   3.2418   17.949   4.3699   45.871   3.5336   42.253   5.1710 3.617943 6.263078 
1 1 1    1   29   20 o  187.647   1.5338  352.681   5.6767  353.827   7.4426  351.087   8.7777  188.027   1.9791  187.267   2.3436 0.7597046 3.067514 
1 1 1    1   29   21 o   97.265   1.6866   94.754   3.2794   95.666   4.5797   93.793   4.6981   97.748   2.3426   96.782   2.4272 0.9662170 3.373259 
1 1 1    1   29   22 o  181.746   1.5397  330.472   5.5791  333.600   8.2404  327.824   7.5809  182.532   2.2572  180.960   2.0946 1.571152 3.079381 
1 1 1    1   29   23 o  148.451   1.7136  220.717   5.0876  220.083   7.2025  221.349   7.1874  148.238   2.4294  148.665   2.4173 -0.4268188 3.427130 
1 1 1    1   29   24 o  202.095   1.6530  410.019   6.6287  401.019   9.9639  417.165   8.8784  200.080   2.4900  204.110   2.1749 -4.030212 3.306094 
1 1 1    1   29   25 o  130.542   1.6382  170.707   4.1977  170.737   5.4385  170.664   6.6023  130.577   2.0825  130.507   2.5295 0.7023621E-01 3.276436 
1 1 1    1   29   26 o   68.079   2.2444   46.246   3.0469   42.112   4.1416   51.123   4.4986   64.780   3.1967   71.378   3.1512 -6.598137 4.488782 
1 1 1    1   29   27 o   59.393   2.7968   35.374   3.2407   35.093   4.1419   35.817   5.2039   59.122   3.5029   59.664   4.3610 -0.5419388 5.593630 
1 1 1    1   29   28 o   39.303   4.1677   15.108   3.2132   12.952   4.0867   18.600   5.2004   35.772   5.7120   42.834   6.0705 -7.061638 8.335339 
1 1 1    1   29   29 o   97.842   2.1754   96.267   4.2475  103.516   6.0044   89.006   6.0095  101.550   2.9564   94.135   3.1920 7.415192 4.350720 
1 1 1    1   29   30 o  184.921   1.6730  341.983   6.1383  349.569   9.3321  336.198   8.1493  186.697   2.4993  183.146   2.2248 3.550461 3.346057 
1 1 1    1   29   31 o  126.236   1.8820  160.976   4.6479  165.294   6.0258  154.632   7.3031  128.390   2.3467  124.082   2.9428 4.307724 3.763932 
1 1 1    1   29   32 o  103.394   2.3979  107.811   4.5403  108.166   5.4295  106.987   8.2794  103.808   2.6152  102.979   4.0199 0.8294830 4.795737 
1 1 1    1   29   33 o   73.761   2.3397   54.821   3.4494   52.622   4.8798   57.016   4.8767   72.271   3.3760   75.250   3.2403 -2.979134 4.679444 
1 1 1    1   29   34 o  106.738   1.8488  114.527   3.9454  110.670   5.5166  118.566   5.6449  104.896   2.6296  108.580   2.5994 -3.684868 3.697504 
1 1 1    1   29   35 o   23.095   5.7346   5.1170   3.3079   6.1846   4.6501   4.0233   4.7067   24.512   8.1297   21.677   8.0901 2.834930 11.46916 
1 1 1    1   29   36 o   65.275   2.5754   43.258   3.3529   47.290   4.7709   39.324   4.7130   68.321   3.4915   62.230   3.7868 6.090878 5.150787 
1 1 1    1   29   37 o   20.293   5.6260   3.1366   3.2777   2.6987   5.3055   3.4069   4.1683   20.577   8.3165   20.009   7.5791 0.5684319 11.25199 
1 1 1    1   29   38 o   92.063   2.2537   85.687   4.1405   93.815   6.0573   78.559   5.6729   96.161   3.1495   87.966   3.2245 8.195946 4.507414 
1 1 1    1   29   39 o   31.305   5.3303   11.127   3.3419   13.697   4.6949   8.4865   4.7579   35.215   6.9124   27.394   8.1158 7.820520 10.66059 
1 1 1    1   29   40 o   30.882   6.0670   11.092   4.0415   7.2416   5.5850   15.325   5.8556   25.495   8.8928   36.269   8.2553 -10.77352 12.13395 
1 1 1    1   29   41 o   17.787   5.5273  -0.5453   3.9174   2.5162   5.5245  -3.6415   5.5558   20.022   8.3347   15.553   7.2621 4.468606 11.05468 
1 1 1    1   29   42 o   25.557   6.4668   7.5039   4.2046   5.9051   5.6864   9.4325   6.2452   23.448   8.8610   27.666   9.4214 -4.218357 12.93367 
1 1 1    1   29   43 o   22.310   6.5250   4.4337   4.5735   3.6994   5.6927   5.7706   7.6809   20.774   8.5363   23.846   9.8709 -3.071898 13.05000 
1 1 1    1   29   44 o   16.886   5.3521  -1.6782   3.9008  -5.8432   5.3101   3.2038   5.7490   13.655   6.5764   20.117   8.4457 -6.462248 10.70414 
1 1 1    1   29   45 o   29.915   9.0852   0.0000   0.0000  ?   ?    12.047   5.9129  ?   ?    29.915   9.0852      ?      ? 
1 1 1    1   29   46 o   21.096   6.4897   3.2016   4.8362   6.4940   8.3889   1.5627   5.9188   23.608   10.068   18.583   8.1909 5.025438 12.97931 
1 1 1    1   30    0 o  304.965   2.4467  931.062   14.918  926.469   21.180  935.584   21.016  304.216   3.4820  305.714   3.4382 0.000000 0.000000 
1 1 1    1   30    1 o  175.046   1.5049  305.869   5.2073  311.086   8.0297  302.083   6.8408  176.325   2.2770  173.768   1.9684 2.557373 3.009827 
1 1 1    1   30    2 o  200.725   1.4147  403.102   5.6789  404.160   7.9814  402.017   8.0820  200.993   1.9855  200.458   2.0159 0.5351105 2.829493 
1 1 1    1   30    3 o  238.840   1.6279  571.862   7.7253  561.026   11.548  580.640   10.394  236.780   2.4385  240.901   2.1572 -4.121002 3.255771 
1 1 1    1   30    4 o  177.721   1.4994  315.294   5.2548  311.795   6.8613  320.258   8.1720  176.539   1.9433  178.904   2.2839 -2.365005 2.998782 
1 1 1    1   30    5 o  160.794   1.4793  257.788   4.7019  253.002   6.1683  264.425   7.2643  159.025   1.9394  162.564   2.2343 -3.538727 2.958600 
1 1 1    1   30    6 o  204.388   1.4190  417.940   5.8006  415.714   8.1793  420.193   8.2274  203.840   2.0063  204.935   2.0073 -1.095078 2.838049 
1 1 1    1   30    7 o  122.208   1.4663  149.548   3.5591  150.439   4.7693  148.428   5.3466  122.623   1.9447  121.793   2.1949 0.8306656 2.932516 
1 1 1    1   30    8 o  104.062   1.5915  107.862   3.2752  105.145   4.2964  111.632   5.0607  102.509   2.0956  105.614   2.3958 -3.105194 3.183014 
1 1 1    1   30    9 o  139.632   1.5479  195.128   4.3222  199.086   6.1123  191.169   6.1126  141.049   2.1667  138.214   2.2113 2.834900 3.095878 
1 1 1    1   30   10 o  107.483   1.9136  116.377   4.0395  111.661   6.2717  119.720   5.2808  105.599   2.9696  109.368   2.4142 -3.768959 3.827140 
1 1 1    1   30   11 o  108.807   1.7664  118.388   3.8342  116.925   5.2252  120.094   5.6439  108.083   2.4172  109.531   2.5764 -1.448166 3.532801 
1 1 1    1   30   12 o   75.096   2.2437   53.285   3.0467   49.435   3.5519   64.007   5.9268   70.274   2.5272   79.918   3.7081 -9.643333 4.487375 
1 1 1    1   30   13 o  178.859   1.5417  322.370   5.4382  334.918   7.2009  305.715   8.2964  182.950   1.9680  174.767   2.3736 8.182816 3.083304 
1 1 1    1   30   14 o  191.962   1.5279  369.397   5.7745  372.272   7.5464  365.335   8.9697  192.879   1.9562  191.046   2.3475 1.833328 3.055774 
1 1 1    1   30   15 o  155.208   1.4933  242.520   4.5599  249.526   5.9840  232.819   7.0415  157.910   1.8948  152.506   2.3086 5.403473 2.986588 
1 1 1    1   30   16 o  205.151   1.5782  422.542   6.3683  428.399   8.3172  414.242   9.9006  206.894   2.0100  203.409   2.4337 3.485580 3.156407 
1 1 1    1   30   17 o  104.605   1.6825  108.898   3.3988  107.109   4.2653  112.011   5.6254  103.449   2.0616  105.760   2.6595 -2.311134 3.364954 
1 1 1    1   30   18 o   96.722   1.6021   93.898   3.0895   97.677   4.2600   89.704   4.4873   98.785   2.1562   94.658   2.3702 4.126862 3.204236 
1 1 1    1   30   19 o  195.778   1.5401  382.627   5.9393  377.693   7.7315  389.730   9.2768  194.260   1.9900  197.297   2.3510 -3.037445 3.080132 
1 1 1    1   30   20 f   75.050   1.9471   56.436   2.9207   59.055   4.1476   53.861   4.1136   76.780   2.7010   73.321   2.8052 3.458763 3.894149 
1 1 1    1   30   21 o   67.050   2.1861   44.946   2.9273   41.943   4.0292   48.302   4.2600   64.683   3.1146   69.417   3.0684 -4.733612 4.372191 
1 1 1    1   30   22 o  139.179   1.5996  194.169   4.3702  195.013   5.6684  192.932   6.8619  139.570   2.0307  138.787   2.4721 0.7835541 3.199194 
1 1 1    1   30   23 o   22.325   5.3766   4.6795   2.8585   4.7298   4.3637   4.6418   3.7832   22.676   7.8653   21.974   7.3328 0.7024193 10.75326 
1 1 1    1   30   24 o   34.969   3.8194   12.710   2.5641   14.263   3.4932   10.895   3.7756   37.635   4.6409   32.304   6.0674 5.331615 7.638781 
1 1 1    1   30   25 o   26.262   5.0030   7.2908   2.7646   9.4139   3.8240   4.9657   4.0016   29.882   6.5762   22.642   7.5415 7.240255 10.00608 
1 1 1    1   30   26 o   25.997   5.0799   7.1258   2.7461   8.0052   3.7291   6.0839   4.0590   27.549   6.8003   24.444   7.5484 3.104897 10.15986 
1 1 1    1   30   27 o  118.615   1.7369  140.852   4.0491  140.068   5.2528  142.001   6.3564  118.235   2.2213  118.996   2.6709 -0.7611542 3.473871 
1 1 1    1   30   28 o   84.110   2.2130   70.814   3.7005   73.097   5.5829   69.024   4.9422   85.299   3.2725   82.922   2.9801 2.377731 4.426074 
1 1 1    1   30   29 o   55.920   3.6187   32.412   3.9481   25.998   5.8293   37.849   5.3663   50.594   5.7609   61.245   4.3810 -10.65091 7.237443 
1 1 1    1   30   30 o  101.898   1.8505  104.014   3.7671  100.596   5.1818  107.846   5.4861  100.129   2.5875  103.666   2.6461 -3.537476 3.700943 
1 1 1    1   30   31 o   55.700   3.1772   31.381   3.5378   31.823   4.9505   30.919   5.0575   56.112   4.4113   55.288   4.5738 0.8242302 6.354428 
1 1 1    1   30   32 o   55.409   2.8519   31.049   3.1575   32.534   4.4613   29.559   4.4694   56.752   3.9306   54.066   4.1333 2.685593 5.703793 
1 1 1    1   30   33 o   34.181   4.5777   13.404   3.0009   20.039   4.1176   5.8885   4.3826   44.368   4.6402   23.995   7.8924 20.37284 9.155432 
1 1 1    1   30   34 o   77.065   2.2599   59.955   3.4822   59.765   4.9803   60.137   4.8706   76.937   3.2366   77.194   3.1548 -0.2572098 4.519773 
1 1 1    1   30   35 o   24.259   5.5890   6.2015   3.1233   5.3676   4.7611   6.8314   4.1382   23.348   8.2044   25.169   7.5918 -1.820890 11.17795 
1 1 1    1   30   36 o   23.837   5.2634   5.7352   3.0027   2.3863   4.1857   9.2860   4.3101   18.787   7.4657   28.888   7.4214 -10.10114 10.52680 
1 1 1    1   30   37 o   28.813   6.3344   9.4059   4.0338   8.8436   6.0333   9.8604   5.4243   28.156   9.2602   29.470   8.6457 -1.314096 12.66888 
1 1 1    1   30   38 o   17.675   5.3273   0.7472   3.3081   0.5928   4.9085   0.8756   4.4778   17.880   7.6659   17.470   7.3997 0.4097900 10.65462 
1 1 1    1   30   39 o   21.215   5.9584   3.3937   3.8395   1.5798   5.4321   5.2045   5.4276   19.367   8.1738   23.063   8.6716 -3.696037 11.91673 
1 1 1    1   30   40 o   33.297   6.5750   12.620   4.4014   9.7140   5.4057   18.337   7.5813   28.421   8.6978   38.174   9.8625 -9.752682 13.14999 
1 1 1    1   30   41 o   25.280   5.7064   6.4575   3.8846   13.045   5.4696  -0.2474   5.5180   32.907   8.3050   17.653   7.8282 15.25438 11.41286 
1 1 1    1   30   42 o   24.493   5.9240   6.2997   3.9171   11.883   5.6467   1.1209   5.4383   30.645   8.7671   18.341   7.9694 12.30329 11.84794 
1 1 1    1   30   43 o   43.677   5.8076   20.390   4.3779   17.120   5.0024   31.087   9.0481   38.823   6.4426   48.532   9.6646 -9.708946 11.61520 
1 1 1    1   30   44 o   18.427   5.9609  -1.1324   4.6188   2.5358   8.0003  -2.9663   5.6567   21.282   9.4332   15.571   7.2898 5.711003 11.92171 
1 1 1    1   30   45 o   25.041   10.470   0.0000   0.0000  ?   ?    7.9105   8.7766  ?   ?    25.041   10.470      ?      ? 
1 1 1    1   31    0 o   48.613   3.5197   24.411   3.3542   24.344   4.8457   24.473   4.6475   48.510   5.0947   48.717   4.8578 0.000000 0.000000 
1 1 1    1   31    1 o  255.540   1.5686  652.123   8.0071  627.370   10.995  680.080   11.684  250.389   2.1955  260.692   2.2411 -10.30260 3.137282 
1 1 1    1   31    2 o   39.562   3.2330   15.717   2.5390   15.540   3.8200   15.857   3.3983   39.355   4.8532   39.769   4.2725 -0.4138832 6.465938 
1 1 1    1   31    3 o  308.679   1.7522  953.194   10.814  973.958   15.520  933.597   15.077  311.944   2.4876  305.414   2.4683 6.529877 3.504364 
1 1 1    1   31    4 o   75.108   1.7724   56.429   2.6611   55.394   3.6955   57.544   3.8352   74.393   2.4837   75.822   2.5291 -1.428970 3.544739 
1 1 1    1   31    5 o  222.340   1.5824  494.648   6.9760  494.159   9.2744  495.284   10.587  222.224   2.0867  222.455   2.3795 -0.2308807 3.164846 
1 1 1    1   31    6 o  206.952   1.7518  425.545   6.8539  419.208   8.3865  438.290   11.894  204.680   2.0487  209.225   2.8423 -4.544418 3.503665 
1 1 1    1   31    7 o  132.178   1.5105  174.255   3.9352  171.519   5.1267  178.178   6.1396  130.926   1.9578  133.429   2.3007 -2.502579 3.020999 
1 1 1    1   31    8 o  198.045   1.5191  392.872   5.9730  389.374   8.9859  395.641   7.9949  197.245   2.2779  198.844   2.0103 -1.598923 3.038108 
1 1 1    1   31    9 o   66.961   2.4111   47.169   2.9536   39.039   5.1262   51.210   3.6137   62.398   4.1076   71.525   2.5262 -9.127064 4.822274 
1 1 1    1   31   10 o  174.817   1.3850  305.759   4.8420  302.895   6.7917  308.721   6.9050  173.985   1.9518  175.650   1.9656 -1.664505 2.769998 
1 1 1    1   31   11 o   81.361   1.9086   66.629   3.0303   67.942   3.9020   64.633   4.8102   82.387   2.3681   80.334   2.9939 2.053841 3.817188 
1 1 1    1   31   12 o   87.146   1.6852   75.854   2.9316   73.443   4.0007   78.649   4.3082   85.656   2.3353   88.636   2.4302 -2.979927 3.370424 
1 1 1    1   31   13 f   77.257   1.9578   60.101   2.9536   61.340   3.8086   58.231   4.6783   78.275   2.4329   76.239   3.0682 2.035416 3.915658 
1 1 1    1   31   14 o  131.410   1.4214  172.154   3.7169  166.545   4.9773  179.226   5.5887  129.004   1.9291  133.817   2.0882 -4.812759 2.842883 
1 1 1    1   31   15 o  140.961   1.4072  198.204   3.9505  192.165   5.3136  205.668   5.9071  138.572   1.9173  143.350   2.0604 -4.777817 2.814423 
1 1 1    1   31   16 o   94.242   1.5970   89.061   2.9911   90.336   4.0267   87.490   4.4677   95.002   2.1192   93.482   2.3896 1.519974 3.193956 
1 1 1    1   31   17 o  179.848   1.4302  323.771   5.1379  324.452   7.0959  323.021   7.4492  180.051   1.9705  179.645   2.0733 0.4055176 2.860346 
1 1 1    1   31   18 o  105.134   1.6665  110.763   3.4442  111.157   4.4805  110.195   5.3848  105.375   2.1260  104.892   2.5668 0.4825745 3.332937 
1 1 1    1   31   19 f  144.201   1.5358  208.286   4.4271  202.832   6.2997  213.607   6.2228  142.331   2.2131  146.070   2.1301 -3.738358 3.071617 
1 1 1    1   31   20 o   37.054   3.3018   13.681   2.4301   12.785   3.2169   14.871   3.7088   35.662   4.5103   38.447   4.8234 -2.784889 6.603582 
1 1 1    1   31   21 o  119.655   1.5421  143.440   3.6799  144.401   5.0269  142.330   5.4017  120.093   2.0929  119.217   2.2655 0.8765335 3.084276 
1 1 1    1   31   22 o   55.460   2.6747   31.204   2.9362   27.842   4.3146   34.103   4.0071   52.629   4.0991   58.292   3.4371 -5.662727 5.349427 
1 1 1    1   31   23 o  104.828   1.8581  109.651   3.8584  113.626   5.9228  106.720   5.0856  106.456   2.7818  103.200   2.4640 3.256737 3.716110 
1 1 1    1   31   24 o   70.890   2.1124   50.376   2.9900   49.873   4.1031   50.946   4.3663   70.519   2.9092   71.262   3.0635 -0.7437210 4.224798 
1 1 1    1   31   25 o   57.051   2.5389   32.702   2.8951   33.877   4.0802   31.511   4.1083   58.088   3.5121   56.013   3.6673 2.075039 5.077806 
1 1 1    1   31   26 o  111.455   1.6914  124.617   3.7643  126.276   5.1973  122.787   5.4593  112.245   2.3152  110.666   2.4665 1.578163 3.382883 
1 1 1    1   31   27 o  108.629   1.8482  117.665   3.9915  124.405   6.0439  112.452   5.3157  111.360   2.7137  105.899   2.5098 5.460541 3.696373 
1 1 1    1   31   28 o   37.100   4.7601   14.473   3.4016   14.816   4.8468   14.139   4.7752   37.551   6.6942   36.649   6.7692 0.9014397 9.520164 
1 1 1    1   31   29 o  140.230   1.6934  196.981   4.6954  195.669   6.1819  198.769   7.2185  139.709   2.2124  140.751   2.5643 -1.042435 3.386786 
1 1 1    1   31   30 o   26.264   5.8155   7.0264   3.3774   6.1388   4.4929   8.1796   5.1212   24.634   7.9903   27.893   8.4519 -3.258757 11.63096 
1 1 1    1   31   31 o   69.575   3.0632   48.341   4.1388   46.334   5.2120   51.766   6.8095   67.737   3.8472   71.412   4.7678 -3.675293 6.126407 
1 1 1    1   31   32 o   40.033   3.8166   16.414   3.0500   17.779   4.3629   15.109   4.2655   41.690   5.2326   38.377   5.5574 3.312305 7.633100 
1 1 1    1   31   33 o   73.922   2.2807   55.240   3.3645   59.546   4.7642   50.956   4.7520   76.827   3.1006   71.018   3.3457 5.809013 4.561498 
1 1 1    1   31   34 o   63.991   2.7222   41.349   3.4444   43.198   5.3332   40.026   4.5116   65.146   4.0932   62.836   3.5900 2.310482 5.444496 
1 1 1    1   31   35 o   42.309   4.2450   20.183   3.2426   13.744   4.9805   24.921   4.2722   35.300   7.3020   49.318   4.3313 -14.01788 8.489930 
1 1 1    1   31   36 o   48.729   3.3806   24.360   3.2852   22.454   4.4530   26.636   4.8664   46.652   4.7726   50.806   4.7891 -4.154053 6.761154 
1 1 1    1   31   37 o   36.303   5.6270   13.622   3.7691   19.655   6.8058   10.952   4.5267   41.411   8.5094   31.195   7.3648 10.21581 11.25393 
1 1 1    1   31   38 o   17.218   5.3617  -0.3391   3.5394  -0.5976   5.5454  -0.1615   4.5977   17.792   7.8742   16.643   7.2792 1.149801 10.72332 
1 1 1    1   31   39 o   38.669   5.4388   17.285   4.0561   17.167   5.8126   17.396   5.6626   38.443   7.8318   38.895   7.5488 -0.4520187 10.87755 
1 1 1    1   31   40 o   25.941   6.5711   5.7437   4.2289   2.1991   5.0597   13.958   7.7025   19.147   7.9740   32.735   10.447 -13.58755 13.14210 
1 1 1    1   31   41 o   28.697   6.3685   10.341   4.0909   11.939   5.9184   8.8791   5.6612   30.659   9.0425   26.736   8.9700 3.922661 12.73691 
1 1 1    1   31   42 o   17.703   5.6570  -0.3556   4.2169  -2.1737   6.9458   0.7058   5.3069   17.760   8.2255   17.646   7.7685 0.1134338 11.31408 
1 1 1    1   31   43 o   33.815   7.2587   15.898   5.4945   21.832   8.2672   11.203   7.3536   39.359   10.360   28.271   10.170 11.08799 14.51730 
1 1 1    1   31   44 o   20.516   6.5205  -0.8128   6.1126   7.0146   8.2771 -10.2030   9.0657   24.334   10.171   16.698   8.1625 7.635746 13.04092 
1 1 1    1   31   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   32    0 o   41.950   4.0813   18.471   3.3013   19.498   4.6170   17.397   4.7221   43.082   5.5030   40.818   6.0286 0.000000 0.000000 
1 1 1    1   32    1 o  162.900   1.3717  265.523   4.4689  265.863   6.3186  265.182   6.3213  163.005   1.9382  162.796   1.9415 0.2091217 2.743312 
1 1 1    1   32    2 o   92.653   1.6019   85.808   2.9664   82.841   4.1067   89.045   4.2897   90.981   2.2569   94.325   2.2739 -3.344582 3.203763 
1 1 1    1   32    3 o   59.369   2.3278   35.422   2.7296   34.546   4.1768   36.075   3.6062   58.718   3.5567   60.020   3.0042 -1.302193 4.655659 
1 1 1    1   32    4 o   96.974   1.8055   94.191   3.4958   93.173   5.0791   95.108   4.8188   96.473   2.6324   97.476   2.4718 -1.002632 3.610983 
1 1 1    1   32    5 f  124.783   1.4187  155.801   3.5404  156.442   5.0412  155.176   4.9732  125.036   2.0159  124.530   1.9968 0.5061340 2.837454 
1 1 1    1   32    6 o  186.982   1.4056  349.579   5.2545  360.912   7.5549  338.961   7.3130  189.915   1.9890  184.050   1.9867 5.865936 2.811256 
1 1 1    1   32    7 o   71.914   2.4501   52.975   3.4299   45.792   5.2803   58.218   4.5111   67.583   3.9065   76.245   2.9583 -8.662186 4.900290 
1 1 1    1   32    8 o  187.741   1.6237  352.741   6.0939  351.032   8.4812  354.564   8.7619  187.274   2.2644  188.209   2.3277 -0.9349060 3.247409 
1 1 1    1   32    9 o  115.620   1.5730  134.496   3.5889  138.384   4.7445  129.297   5.4868  117.592   2.0174  113.647   2.4140 3.944725 3.145943 
1 1 1    1   32   10 o  110.860   1.6119  123.057   3.5400  123.263   4.6964  122.786   5.3870  110.975   2.1160  110.745   2.4322 0.2303009 3.223792 
1 1 1    1   32   11 o  116.912   1.4919  137.025   3.4817  141.255   4.8249  132.428   5.0293  118.802   2.0306  115.022   2.1862 3.779510 2.983794 
1 1 1    1   32   12 o  137.582   1.4202  189.244   3.9021  186.011   5.3546  192.905   5.6982  136.333   1.9638  138.831   2.0522 -2.498581 2.840432 
1 1 1    1   32   13 o  168.694   1.4332  285.039   4.8313  296.778   6.8025  273.089   6.8630  172.205   1.9751  165.182   2.0774 7.022446 2.866479 
1 1 1    1   32   14 o  304.792   1.7735  930.282   10.809  937.851   15.194  922.525   15.381  306.051   2.4823  303.532   2.5337 2.519043 3.547027 
1 1 1    1   32   15 o   31.724   4.0008   10.367   2.4674   11.845   3.4844   8.8809   3.4945   34.320   5.0763   29.128   6.1853 5.192184 8.001666 
1 1 1    1   32   16 o  187.070   1.4536  350.447   5.4345  354.530   7.5663  346.096   7.8107  188.200   2.0102  185.940   2.1003 2.260071 2.907261 
1 1 1    1   32   17 o  120.293   1.6253  143.925   3.8340  140.145   4.9275  149.725   6.1037  118.319   2.0823  122.267   2.4961 -3.948051 3.250586 
1 1 1    1   32   18 o   89.751   1.8347   80.648   3.2924   83.115   4.7180   78.307   4.5967   91.088   2.5898   88.414   2.5996 2.674805 3.669431 
1 1 1    1   32   19 o  173.308   1.4622  300.563   5.0617  297.978   6.9680  303.450   7.3651  172.525   2.0194  174.092   2.1153 -1.567520 2.924464 
1 1 1    1   32   20 o  156.071   1.4603  243.238   4.5411  236.758   6.1282  251.129   6.7628  153.778   1.9926  158.363   2.1352 -4.584442 2.920520 
1 1 1    1   32   21 o  224.021   1.8202  502.834   8.1541  514.164   11.618  491.833   11.448  226.510   2.5645  221.533   2.5837 4.976898 3.640344 
1 1 1    1   32   22 o   87.010   2.0337   75.848   3.5093   76.530   5.3305   75.326   4.6620   87.340   3.0516   86.681   2.6892 0.6584625 4.067440 
1 1 1    1   32   23 o  103.179   1.6847  106.182   3.4636  101.511   4.6637  111.928   5.1722  100.665   2.3164  105.693   2.4468 -5.028412 3.369370 
1 1 1    1   32   24 o   87.507   1.8765   76.675   3.2816   74.563   4.5329   79.001   4.7570   86.245   2.6279   88.770   2.6794 -2.524971 3.753042 
1 1 1    1   32   25 o   13.702   4.4323  -2.8789   2.7580  -4.0989   3.7749  -1.4821   4.0391   12.429   5.8464   14.975   6.6634 -2.545055 8.864598 
1 1 1    1   32   26 o   48.134   3.0328   23.347   2.9017   20.029   4.0250   26.938   4.1871   44.553   4.5170   51.715   4.0482 -7.161629 6.065612 
1 1 1    1   32   27 o   40.721   4.2264   17.241   3.2990   20.904   4.6914   13.657   4.6402   45.427   5.1637   36.016   6.6922 9.410362 8.452710 
1 1 1    1   32   28 o   40.868   3.7759   16.941   3.0843   17.803   4.4058   16.112   4.3192   41.897   5.2579   39.840   5.4207 2.056343 7.551757 
1 1 1    1   32   29 o   19.033   5.1571   1.8575   2.9701  -1.2932   4.2354   4.9059   4.1661   15.501   6.8680   22.564   7.6949 -7.063444 10.31415 
1 1 1    1   32   30 o   22.904   5.5075   5.0180   2.9678   4.4810   3.8167   5.8393   4.7199   21.542   7.3652   24.267   8.1905 -2.724504 11.01502 
1 1 1    1   32   31 o   55.752   3.6146   33.682   3.5641   36.398   4.2667   27.413   6.4830   60.009   3.5551   51.496   6.2947 8.512783 7.229266 
1 1 1    1   32   32 o   27.095   5.4868   7.8284   3.0933   7.0441   4.0418   8.9372   4.8058   25.586   7.4493   28.605   8.0577 -3.019291 10.97359 
1 1 1    1   32   33 o   48.001   3.3776   23.590   3.2274   23.472   4.3557   23.733   4.8061   47.923   4.5445   48.079   4.9981 -0.1566505 6.755248 
1 1 1    1   32   34 o   47.554   3.4221   23.589   3.1771   21.842   4.9542   24.810   4.1406   45.866   5.4007   49.242   4.2043 -3.375969 6.844234 
1 1 1    1   32   35 o   23.322   5.4256   5.4658   2.9943   3.4839   4.0230   7.9275   4.4836   19.941   7.4721   26.703   7.8688 -6.762079 10.85126 
1 1 1    1   32   36 o   35.761   4.7597   13.865   3.3221   16.321   4.8590   11.710   4.5524   39.196   6.1984   32.326   7.2249 6.869938 9.519360 
1 1 1    1   32   37 o   17.178   5.7365  -3.6651   4.0370  -4.4025   9.1321  -3.4860   4.5006   20.347   9.4268   14.009   6.5393 6.337829 11.47293 
1 1 1    1   32   38 o   29.259   6.0078   10.115   3.7515   12.162   5.4741   8.3027   5.1515   31.918   8.4435   26.599   8.5488 5.318983 12.01558 
1 1 1    1   32   39 o   20.555   5.6693   2.2237   3.7512   7.6769   5.4581  -2.6578   5.1641   25.617   8.8050   15.494   7.1440 10.12351 11.33864 
1 1 1    1   32   40 o   25.328   6.7880   7.1848   4.5043   6.3854   5.4752   8.8586   7.9227   23.723   8.7511   26.933   10.379 -3.209290 13.57609 
1 1 1    1   32   41 f   21.905   6.4828   4.1037   4.4908   5.6356   7.9886   3.3960   5.4299   23.672   9.9479   20.137   8.3154 3.535326 12.96556 
1 1 1    1   32   42 o   21.161   6.2515   3.0250   4.0039   7.8545   7.6302   1.1898   4.7035   25.098   10.044   17.224   7.4465 7.874399 12.50302 
1 1 1    1   32   43 o   20.749   9.2732   1.9643   7.8992   1.9643   7.8992  ?   ?    20.749   9.2732  ?   ?       ?      ? 
1 1 1    1   32   44 o   28.480   10.648   12.968   8.1608   12.968   8.1608  ?   ?    28.480   10.648  ?   ?       ?      ? 
1 1 1    1   33    0 o   25.160   6.7624   8.5084   3.3492   6.0026   4.5481   11.477   4.9504   20.081   9.7502   30.238   9.3731 0.000000 0.000000 
1 1 1    1   33    1 o   75.634   1.7811   57.283   2.6915   60.581   3.8262   54.052   3.7869   77.791   2.4593   73.476   2.5769 4.314766 3.562119 
1 1 1    1   33    2 o  151.096   1.4105  228.439   4.2620  230.309   6.0791  226.632   5.9769  151.704   2.0036  150.489   1.9858 1.214737 2.820991 
1 1 1    1   33    3 o   66.904   2.0892   44.752   2.7716   44.221   3.6760   45.451   4.2191   66.452   2.7659   67.356   3.1319 -0.9048157 4.178433 
1 1 1    1   33    4 o  248.771   1.7082  621.035   8.3969  609.718   12.851  629.466   11.092  246.766   2.6039  250.775   2.2116 -4.009232 3.416345 
1 1 1    1   33    5 f  116.910   1.5919  134.852   3.6433  146.104   5.8770  127.829   4.6431  120.804   2.4324  113.015   2.0542 7.789047 3.183772 
1 1 1    1   33    6 f   82.130   2.0658   67.476   3.2487   67.885   5.4549   67.251   4.0442   82.303   3.3139   81.957   2.4672 0.3455429 4.131516 
1 1 1    1   33    7 o  221.982   1.6018  493.015   7.0543  495.244   10.685  491.293   9.3920  222.412   2.4021  221.551   2.1196 0.8607635 3.203546 
1 1 1    1   33    8 o  165.323   1.4082  273.575   4.6553  277.607   6.5647  269.497   6.6027  166.550   1.9708  164.097   2.0118 2.453537 2.816302 
1 1 1    1   33    9 o  253.814   1.9784  643.355   9.3196  640.215   11.237  650.274   16.681  252.899   2.2216  254.730   3.2743 -1.830856 3.956837 
1 1 1    1   33   10 o  150.741   1.5620  228.211   4.6363  231.949   6.0745  222.996   7.1755  152.238   1.9951  149.244   2.4039 2.994156 3.123992 
1 1 1    1   33   11 o  109.138   1.6740  118.879   3.6336  122.614   5.4693  115.927   4.8617  110.663   2.4711  107.614   2.2589 3.049034 3.347989 
1 1 1    1   33   12 o  141.078   1.5624  199.583   4.3960  194.028   6.4112  204.512   6.0391  139.216   2.3026  142.940   2.1125 -3.724289 3.124826 
1 1 1    1   33   13 o  101.004   1.7559  102.152   3.5394  102.292   5.1801  102.029   4.8473  101.064   2.5628  100.943   2.4010 0.1207123 3.511786 
1 1 1    1   33   14 o  254.962   1.7406  651.006   8.8125  651.010   13.280  651.003   11.780  254.940   2.6045  254.984   2.3099 -0.4321289E-01 3.481292 
1 1 1    1   33   15 o  108.093   1.5669  116.501   3.3653  112.964   4.4807  121.078   5.0973  106.225   2.1091  109.961   2.3178 -3.735954 3.133733 
1 1 1    1   33   16 o  253.136   1.7329  640.395   8.6464  633.757   11.281  649.849   13.462  251.581   2.2419  254.690   2.6429 -3.109253 3.465708 
1 1 1    1   33   17 o  132.857   1.6445  176.655   4.3262  177.580   6.6088  175.962   5.7228  133.148   2.4817  132.567   2.1585 0.5807495 3.289073 
1 1 1    1   33   18 o   78.337   2.0951   61.863   3.2643   56.795   4.7370   66.446   4.5045   75.252   3.1474   81.422   2.7662 -6.170113 4.190185 
1 1 1    1   33   19 o   91.627   2.1932   82.870   3.9064   89.796   6.4279   78.813   4.9189   94.587   3.3979   88.668   2.7738 5.918549 4.386306 
1 1 1    1   33   20 o  115.469   1.8506  133.597   4.2728  137.835   6.1011  129.518   5.9858  117.267   2.6014  113.671   2.6330 3.596138 3.701297 
1 1 1    1   33   21 o   96.310   1.9409   93.069   3.7094   92.360   5.5948   93.625   4.9550   95.966   2.9150   96.653   2.5633 -0.6863174 3.881704 
1 1 1    1   33   22 o  123.601   1.5877  153.220   3.9099  155.470   5.3251  150.589   5.7591  124.596   2.1369  122.606   2.3486 1.990013 3.175307 
1 1 1    1   33   23 o   16.532   4.8429   0.5723   2.6859   2.0345   3.6304  -1.1959   3.9922   17.925   7.0014   15.139   6.6929 2.785862 9.685806 
1 1 1    1   33   24 o   49.468   2.9175   24.538   2.8788   23.120   3.9017   26.233   4.2651   47.911   4.0718   51.025   4.1794 -3.113956 5.834997 
1 1 1    1   33   25 o   91.706   1.8666   84.423   3.4212   86.275   4.7851   82.487   4.8932   92.742   2.5798   90.670   2.6984 2.071968 3.733176 
1 1 1    1   33   26 o  101.206   1.8601  102.778   3.7239  102.780   4.9173  102.775   5.7024  101.233   2.4287  101.179   2.8180 0.5373383E-01 3.720156 
1 1 1    1   33   27 o   66.530   2.7188   44.073   3.5389   47.117   5.7035   42.167   4.5126   68.330   4.1735   64.730   3.4857 3.599907 5.437686 
1 1 1    1   33   28 o   64.858   2.3719   42.215   3.0499   41.397   4.0368   43.303   4.6555   64.154   3.1462   65.562   3.5504 -1.408249 4.743847 
1 1 1    1   33   29 o   16.391   5.0006  -0.7558   3.0037  -2.3705   3.9359   1.4960   4.6480   13.949   6.3558   18.833   7.7218 -4.883800 10.00112 
1 1 1    1   33   30 o   58.361   2.9585   33.898   3.3581   31.832   4.2244   37.445   5.5347   56.075   3.7667   60.646   4.5632 -4.570297 5.917007 
1 1 1    1   33   31 o   43.957   4.7971   22.244   3.4213   24.178   3.9987   16.959   6.6092   48.785   4.0983   39.129   8.6747 9.655724 9.594112 
1 1 1    1   33   32 o   31.534   4.6269   10.727   2.8221   10.091   3.9070   11.420   4.0806   30.517   6.5888   32.552   6.4979 -2.035568 9.253877 
1 1 1    1   33   33 o   16.177   4.8173   0.6150   2.6771  -0.2556   3.8132   1.4612   3.7593   15.312   6.6635   17.042   6.9588 -1.730042 9.634685 
1 1 1    1   33   34 o   15.690   4.9287  -1.3165   3.1341   0.3243   4.5332  -2.8189   4.3379   17.135   7.3574   14.244   6.5602 2.890749 9.857372 
1 1 1    1   33   35 o   32.318   5.0265   10.886   3.4976   3.9095   4.6235   20.219   5.3479   20.979   7.9718   43.657   6.1249 -22.67788 10.05309 
1 1 1    1   33   36 o   18.536   5.2780   1.3367   3.1833   4.7987   4.6699  -1.6682   4.3507   22.078   8.0880   14.993   6.7832 7.085152 10.55597 
1 1 1    1   33   37 f   23.310   6.6776   3.8302   4.4571   8.0300   8.3079   2.1330   5.2815   27.129   10.593   19.490   8.1337 7.639160 13.35512 
1 1 1    1   33   38 o   45.484   4.4778   22.637   4.0682   21.776   5.8081   23.467   5.7000   44.515   6.5239   46.453   6.1352 -1.938416 8.955554 
1 1 1    1   33   39 o   32.247   7.0236   12.041   4.7122   19.275   8.5807   8.9166   5.6385   37.586   10.825   26.908   8.9521 10.67809 14.04720 
1 1 1    1   33   40 o   35.910   7.4285   18.134   5.7631   14.860   8.0776   21.528   8.2247   32.220   10.715   39.600   10.292 -7.379452 14.85710 
1 1 1    1   33   41 o   37.861   7.3555   20.273   5.7391   20.470   8.1095   20.075   8.1231   38.099   10.368   37.623   10.436 0.4754028 14.71101 
1 1 1    1   33   42 o   26.463   10.300   9.6621   7.8416   9.6621   7.8416  ?   ?    26.463   10.300  ?   ?       ?      ? 
1 1 1    1   33   43 o   15.271   7.4483  -8.4383   7.4157  -8.4383   7.4157  ?   ?    15.271   7.4483  ?   ?       ?      ? 
1 1 1    1   34    0 o  195.300   2.0454  381.871   7.9812  385.635   11.499  378.372   11.087  196.225   2.9315  194.375   2.8533 0.000000 0.000000 
1 1 1    1   34    1 o  143.999   1.5084  207.496   4.3316  206.870   5.9006  208.229   6.3788  143.769   2.0521  144.230   2.2113 -0.4615631 3.016829 
1 1 1    1   34    2 o  215.481   1.5900  464.611   6.8064  463.220   9.1083  466.370   10.243  215.128   2.1170  215.833   2.3728 -0.7053070 3.179903 
1 1 1    1   34    3 o  130.707   1.5840  170.895   4.0672  171.661   6.3887  170.372   5.2741  130.941   2.4395  130.473   2.0212 0.4682159 3.168021 
1 1 1    1   34    4 o  179.774   1.5456  323.103   5.4883  321.011   7.2051  325.994   8.4708  179.095   2.0115  180.453   2.3471 -1.358307 3.091134 
1 1 1    1   34    5 o  135.331   1.7344  182.063   4.4122  187.163   7.7402  179.609   5.3702  136.697   2.8312  133.964   2.0043 2.733185 3.468834 
1 1 1    1   34    6 o  119.764   1.6095  143.153   3.7899  145.908   5.9579  141.280   4.9118  120.718   2.4677  118.810   2.0671 1.908188 3.219058 
1 1 1    1   34    7 o  160.570   1.5527  256.395   4.9209  268.192   7.6768  248.167   6.4113  163.674   2.3452  157.467   2.0358 6.207245 3.105501 
1 1 1    1   34    8 o   96.896   1.7856   92.853   3.3934   88.435   4.3448   99.765   5.4338   93.987   2.3114   99.805   2.7222 -5.817772 3.571108 
1 1 1    1   34    9 o   98.732   1.5995   97.530   3.1571   95.694   4.3874   99.500   4.5463   97.770   2.2437   99.694   2.2801 -1.923668 3.198981 
1 1 1    1   34   10 o   68.264   1.9835   46.618   2.7061   44.510   3.7496   48.908   3.9095   66.656   2.8126   69.872   2.7976 -3.216141 3.967053 
1 1 1    1   34   11 o  141.451   1.5996  200.340   4.5071  200.207   6.6784  200.452   6.1076  141.400   2.3615  141.502   2.1581 -0.1020660 3.199135 
1 1 1    1   34   12 o  138.832   1.4734  193.071   4.0876  196.423   5.6962  189.511   5.8693  140.079   2.0332  137.585   2.1330 2.493942 2.946786 
1 1 1    1   34   13 o  231.970   1.5538  538.845   7.2044  541.096   10.032  536.446   10.353  232.476   2.1576  231.464   2.2364 1.011353 3.107534 
1 1 1    1   34   14 o   92.969   1.8340   86.897   3.3973   79.585   4.8607   93.880   4.7502   89.123   2.7269   96.815   2.4532 -7.691742 3.668022 
1 1 1    1   34   15 o  187.421   1.6967  351.856   6.3580  353.027   8.8922  350.632   9.0942  187.744   2.3682  187.098   2.4303 0.6457062 3.393333 
1 1 1    1   34   16 f   94.609   1.8599   89.674   3.5085   89.926   5.1706   89.460   4.7764   94.724   2.7293   94.493   2.5274 0.2307587 3.719768 
1 1 1    1   34   17 o  106.837   1.9290  113.945   4.0075  116.402   6.5078  112.445   5.0862  107.733   3.0204  105.942   2.4005 1.790398 3.858096 
1 1 1    1   34   18 f   70.184   2.5563   48.185   3.4428   53.991   5.8863   45.166   4.2445   73.276   4.0165   67.091   3.1632 6.185623 5.112556 
1 1 1    1   34   19 f  118.658   1.8496  141.105   4.3886  139.903   6.1410  142.359   6.2739  118.144   2.5990  119.172   2.6323 -1.028809 3.699127 
1 1 1    1   34   20 o  153.154   1.5054  235.119   4.6069  244.006   6.4674  225.965   6.5640  156.100   2.0715  150.207   2.1850 5.892914 3.010891 
1 1 1    1   34   21 o   91.769   1.7856   84.350   3.2706   83.414   4.4727   85.425   4.7948   91.229   2.4513   92.309   2.5971 -1.080429 3.571296 
1 1 1    1   34   22 f   40.165   3.4202   16.116   2.7318   14.227   3.6538   18.509   4.1136   37.525   4.8686   42.806   4.8049 -5.281788 6.840368 
1 1 1    1   34   23 o   86.642   1.9021   75.287   3.2926   74.886   4.5477   75.729   4.7733   86.405   2.6316   86.878   2.7471 -0.4730453 3.804182 
1 1 1    1   34   24 f   19.816   5.1933   3.1832   2.7337   3.3026   3.7649   3.0500   3.9756   19.848   7.2631   19.783   7.4250 0.6459427E-01 10.38668 
1 1 1    1   34   25 o  114.733   1.7641  131.412   4.0086  127.676   5.2788  136.501   6.1611  112.838   2.3391  116.628   2.6413 -3.790123 3.528178 
1 1 1    1   34   26 o   70.943   2.6825   51.376   3.6692   48.145   5.9452   53.363   4.6633   69.039   4.3056   72.847   3.2008 -3.807877 5.365014 
1 1 1    1   34   27 o   23.032   5.5339   5.1746   3.0381   4.8517   4.6036   5.4237   4.0438   22.852   8.0637   23.212   7.5811 -0.3602448 11.06779 
1 1 1    1   34   28 o   54.434   2.6628   30.205   2.8724   33.883   3.9917   26.254   4.1367   57.948   3.4442   50.919   4.0620 7.028866 5.325603 
1 1 1    1   34   29 o   93.889   1.8572   89.182   3.4670   95.320   4.7677   82.293   5.0509   97.374   2.4481   90.403   2.7935 6.970238 3.714437 
1 1 1    1   34   30 o   47.025   3.4614   21.961   3.0894   20.609   3.7625   24.760   5.4126   45.014   4.1792   49.035   5.5191 -4.020630 6.922881 
1 1 1    1   34   31 o   23.557   5.0511   5.9295   2.7074   7.9353   3.6586   3.5014   4.0253   26.986   6.7814   20.128   7.4877 6.857882 10.10214 
1 1 1    1   34   32 o  106.197   1.7443  113.457   3.6977  109.759   5.0455  117.748   5.4350  104.349   2.4176  108.045   2.5152 -3.695625 3.488663 
1 1 1    1   34   33 f   63.188   2.4175   40.587   3.0551   40.659   4.3053   40.513   4.3359   63.250   3.4034   63.126   3.4343 0.1233597 4.835035 
1 1 1    1   34   34 o   73.109   2.5860   53.153   3.6835   48.613   4.6321   60.961   6.0752   69.100   3.3518   77.119   3.9389 -8.018845 5.171943 
1 1 1    1   34   35 o   61.860   2.6905   39.247   3.3247   37.021   4.6955   41.486   4.7081   60.058   3.9092   63.662   3.6977 -3.604462 5.380985 
1 1 1    1   34   36 o   38.088   6.4181   17.799   4.9372   12.495   7.0035   23.039   6.9611   31.644   9.9444   44.533   8.1164 -12.88901 12.83612 
1 1 1    1   34   37 o   20.716   6.3889   1.0171   5.1175  -2.6544   7.8651   3.7127   6.7392   19.207   8.8406   22.225   9.2258 -3.017540 12.77780 
1 1 1    1   34   38 o   16.943   5.5340  -2.8427   4.4501 -10.5582   8.1727   0.4087   5.3055   16.138   7.8616   17.749   7.7908 -1.611187 11.06807 
1 1 1    1   34   39 o   26.050   6.3986   8.8854   4.3195   4.2199   7.7048   11.024   5.2163   22.568   9.6377   29.532   8.4193 -6.963957 12.79725 
1 1 1    1   34   40 o   18.845   6.2103  -2.6475   5.6260   0.8704   8.6268  -5.2509   7.4212   20.901   9.4928   16.790   8.0099 4.110580 12.42062 
1 1 1    1   34   41 o   16.448   7.8582  -5.2322   7.2086  -5.2322   7.2086  ?   ?    16.448   7.8582  ?   ?       ?      ? 
1 1 1    1   34   42 o   21.453   9.3276   3.8272   7.4594   3.8272   7.4594  ?   ?    21.453   9.3276  ?   ?       ?      ? 
1 1 1    1   35    0 o  224.072   2.5684  497.453   10.884  485.924   13.308  520.752   18.917  220.267   3.0221  227.876   4.1539 0.000000 0.000000 
1 1 1    1   35    1 o   66.976   2.2528   44.541   2.9880   47.811   4.6194   42.188   3.9181   69.062   3.3444   64.889   3.0191 4.173141 4.505522 
1 1 1    1   35    2 o   76.655   1.8456   58.835   2.8291   60.346   4.0293   57.366   3.9732   77.626   2.5953   75.684   2.6248 1.942200 3.691278 
1 1 1    1   35    3 o   47.630   2.7004   22.768   2.5700   23.007   3.5693   22.511   3.7036   47.893   3.7263   47.367   3.9094 0.5257339 5.400843 
1 1 1    1   35    4 o  165.805   1.7276  273.001   5.4105  282.177   9.4124  268.473   6.6122  167.834   2.8041  163.777   2.0186 4.056870 3.455113 
1 1 1    1   35    5 o   55.109   2.6520   30.455   2.8783   30.393   3.7552   30.544   4.4817   55.056   3.4103   55.162   4.0623 -0.1062965 5.304002 
1 1 1    1   35    6 o  152.992   1.4291  234.266   4.3724  232.031   6.1416  236.562   6.2263  152.253   2.0169  153.732   2.0251 -1.478851 2.858109 
1 1 1    1   35    7 o   83.535   1.9053   69.584   3.1564   67.556   4.1739   72.291   4.8239   82.128   2.5411   84.941   2.8395 -2.813034 3.810543 
1 1 1    1   35    8 o  173.554   1.5754  302.323   5.3893  297.104   8.3238  306.090   7.0716  172.242   2.4163  174.865   2.0220 -2.623505 3.150729 
1 1 1    1   35    9 o  194.707   1.8189  379.131   6.5832  381.406   11.735  378.086   7.9524  195.072   3.0079  194.341   2.0460 0.7311249 3.637775 
1 1 1    1   35   10 o   48.585   2.6336   23.699   2.5579   24.434   3.6077   22.957   3.6272   49.346   3.6556   47.824   3.7922 1.521362 5.267262 
1 1 1    1   35   11 o  191.333   1.6080  366.559   6.1205  366.786   9.1419  366.376   8.2396  191.373   2.3885  191.292   2.1537 0.8012390E-01 3.216091 
1 1 1    1   35   12 o   91.576   1.7555   84.035   3.2115   84.687   4.4461   83.323   4.6438   91.952   2.4176   91.200   2.5459 0.7518005 3.510938 
1 1 1    1   35   13 o   23.423   5.0224   5.5033   2.5391   4.8008   3.3533   6.4473   3.8870   21.871   6.8827   24.975   7.3162 -3.103697 10.04479 
1 1 1    1   35   14 o   83.011   1.9970   69.380   3.2674   70.960   4.2993   67.220   5.0271   84.153   2.5545   81.869   3.0702 2.284073 3.993939 
1 1 1    1   35   15 o  114.559   1.6013  131.553   3.6627  133.205   5.0526  129.724   5.3173  115.324   2.1906  113.795   2.3363 1.529060 3.202688 
1 1 1    1   35   16 o  103.382   1.7723  107.349   3.6556   99.717   5.2065  114.768   5.1339   99.741   2.6100  107.023   2.3985 -7.282417 3.544695 
1 1 1    1   35   17 o  135.779   1.6567  184.175   4.4871  191.664   6.6380  177.874   6.0890  138.307   2.3997  133.251   2.2848 5.056137 3.313447 
1 1 1    1   35   18 o  109.499   1.7885  119.058   3.8419  114.828   4.9327  125.581   6.1258  107.067   2.3035  111.930   2.7364 -4.862389 3.576914 
1 1 1    1   35   19 o  129.824   1.5541  168.412   4.0265  162.736   5.4831  175.055   5.9319  127.461   2.1509  132.188   2.2438 -4.726517 3.108181 
1 1 1    1   35   20 o   99.954   1.7590  100.351   3.5091  103.631   4.8610   96.782   5.0710  101.673   2.3905   98.235   2.5811 3.437515 3.518023 
1 1 1    1   35   21 o   99.410   1.7459   99.248   3.4615  101.601   4.7558   96.598   5.0479  100.676   2.3620   98.144   2.5717 2.531738 3.491736 
1 1 1    1   35   22 o  113.611   1.6429  129.143   3.7214  126.300   5.0436  132.541   5.5135  112.251   2.2466  114.972   2.3978 -2.721321 3.285772 
1 1 1    1   35   23 o   78.651   2.0864   62.128   3.2716   62.155   4.4538   62.097   4.8215   78.682   2.8302   78.619   3.0664 0.6363678E-01 4.172866 
1 1 1    1   35   24 o  134.437   1.6563  181.113   4.4025  180.341   5.7985  182.163   6.7648  134.128   2.1616  134.747   2.5102 -0.6189575 3.312605 
1 1 1    1   35   25 o   89.318   2.0361   80.225   3.6195   79.427   5.3766   80.887   4.8948   88.889   3.0244   89.746   2.7270 -0.8573761 4.072255 
1 1 1    1   35   26 o   43.341   3.6797   18.710   3.1442   23.828   4.8255   14.934   4.1448   48.413   4.9837   38.270   5.4153 10.14287 7.359497 
1 1 1    1   35   27 o   23.933   5.3309   5.8389   2.9058   7.6361   4.2020   4.1918   4.0228   26.633   7.5449   21.234   7.5332 5.399719 10.66187 
1 1 1    1   35   28 o   30.799   4.4464   9.9508   2.6944   7.0573   3.6719   13.327   3.9661   25.581   6.9833   36.017   5.5059 -10.43647 8.892774 
1 1 1    1   35   29 o   55.760   2.9630   30.851   3.1881   28.792   3.9588   34.650   5.3774   53.285   3.7148   58.234   4.6170 -4.949390 5.925930 
1 1 1    1   35   30 o   14.844   4.6811  -2.5469   2.7951  -4.7966   3.5083   1.3625   4.6247   11.253   5.4013   18.435   7.6470 -7.182181 9.362144 
1 1 1    1   35   31 o  128.129   1.6090  165.145   4.1119  162.598   5.5929  168.140   6.0661  127.085   2.2004  129.173   2.3481 -2.087578 3.217976 
1 1 1    1   35   32 o   33.449   4.2359   11.856   2.7602   10.192   3.7479   13.828   4.0802   30.537   6.3475   36.360   5.6108 -5.822702 8.471822 
1 1 1    1   35   33 f   32.376   4.5471   11.669   2.8517   13.855   3.8600   9.0426   4.2313   36.416   5.2999   28.337   7.3901 8.078777 9.094104 
1 1 1    1   35   34 o   42.788   4.2429   18.186   3.4059   13.159   4.2328   27.419   5.7362   34.618   6.3507   50.958   5.6284 -16.34028 8.485856 
1 1 1    1   35   35 o   44.317   4.1103   21.015   3.4385   28.625   5.1444   14.869   4.6228   52.158   4.9316   36.476   6.5771 15.68203 8.220629 
1 1 1    1   35   36 o   32.242   7.8889   0.0000   0.0000  ?   ?    12.299   5.0524  ?   ?    32.242   7.8889      ?      ? 
1 1 1    1   35   37 o   64.505   4.3163   0.0000   0.0000  ?   ?    43.634   5.5684  ?   ?    64.505   4.3163      ?      ? 
1 1 1    1   35   38 o   27.852   10.126   0.0000   0.0000  ?   ?    10.365   7.3082  ?   ?    27.852   10.126      ?      ? 
1 1 1    1   35   39 o   23.622   9.8456   5.9667   7.7239   5.9667   7.7239  ?   ?    23.622   9.8456  ?   ?       ?      ? 
1 1 1    1   35   40 o   40.216   10.056   22.508   8.0752   22.508   8.0752  ?   ?    40.216   10.056  ?   ?       ?      ? 
1 1 1    1   35   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   36    0 o  252.562   2.3048  638.790   11.634  648.744   16.712  629.429   16.205  254.467   3.2849  250.656   3.2338 0.000000 0.000000 
1 1 1    1   36    1 o  167.905   1.5516  282.185   5.1687  282.891   7.8237  281.638   6.8852  168.078   2.3274  167.731   2.0525 0.3471985 3.103120 
1 1 1    1   36    2 o  199.979   1.7942  400.830   6.7845  399.778   11.676  401.366   8.3361  199.728   2.9230  200.231   2.0816 -0.5031891 3.588482 
1 1 1    1   36    3 o  195.283   1.7976  378.648   6.5953  391.675   11.599  372.423   8.0177  197.691   2.9335  192.876   2.0784 4.814453 3.595210 
1 1 1    1   36    4 o   80.551   1.8967   65.300   3.0389   57.921   4.3247   72.496   4.2710   76.027   2.8442   85.076   2.5101 -9.048645 3.793414 
1 1 1    1   36    5 o  262.124   1.6454  687.918   8.6249  696.467   12.315  679.687   12.083  263.721   2.3349  260.527   2.3190 3.193817 3.290781 
1 1 1    1   36    6 o  120.611   1.6199  145.453   3.8566  144.335   5.0528  147.013   5.9691  120.070   2.1041  121.153   2.4635 -1.082809 3.239726 
1 1 1    1   36    7 o  271.934   1.8038  739.879   9.7015  746.652   14.900  734.894   12.782  272.979   2.7292  270.889   2.3593 2.090271 3.607585 
1 1 1    1   36    8 o  182.489   1.4595  333.392   5.3267  335.001   7.5753  331.818   7.4917  182.923   2.0706  182.054   2.0575 0.8696594 2.919075 
1 1 1    1   36    9 o  122.783   1.6609  151.253   4.0107  149.533   6.2516  152.456   5.2285  122.171   2.5585  123.395   2.1186 -1.224174 3.321832 
1 1 1    1   36   10 o  165.308   1.6056  273.857   5.2441  272.576   8.0577  274.797   6.9072  164.953   2.4424  165.663   2.0847 -0.7104950 3.211136 
1 1 1    1   36   11 o   33.265   5.1143   12.192   3.1607   9.3123   5.6048   13.535   3.8274   29.895   8.7941   36.635   5.2236 -6.739887 10.22854 
1 1 1    1   36   12 o  185.069   1.5102  343.158   5.5867  348.250   7.8072  337.816   7.9978  186.482   2.0933  183.656   2.1774 2.825516 3.020407 
1 1 1    1   36   13 o   73.281   2.2056   54.098   3.1973   55.466   4.2510   52.316   4.8516   74.372   2.8580   72.191   3.3603 2.180779 4.411295 
1 1 1    1   36   14 o  142.935   1.5246  204.377   4.3549  198.258   6.0161  211.113   6.3120  140.692   2.1380  145.178   2.1739 -4.485321 3.049107 
1 1 1    1   36   15 o   93.243   1.9210   86.959   3.5732   89.763   5.2769   84.585   4.8558   94.622   2.7884   91.864   2.6429 2.757706 3.841915 
1 1 1    1   36   16 o   34.431   4.3379   12.187   2.9104   13.857   4.1970   10.641   4.0394   37.035   5.6663   31.828   6.5697 5.206535 8.675704 
1 1 1    1   36   17 o   89.986   2.0151   80.681   3.5595   78.506   4.5837   83.987   5.6494   88.492   2.5899   91.480   3.0878 -2.988365 4.030136 
1 1 1    1   36   18 o  104.216   1.7330  108.868   3.6113  107.691   5.0441  110.106   5.1726  103.640   2.4335  104.792   2.4681 -1.151413 3.465998 
1 1 1    1   36   19 o   96.807   1.7765   94.093   3.4348   98.643   4.8233   89.412   4.8925   99.193   2.4313   94.421   2.5908 4.771683 3.552919 
1 1 1    1   36   20 o   19.606   4.9666   2.9672   2.6583   5.3897   3.6359   0.1851   3.8964   22.976   7.1542   16.236   6.8911 6.739296 9.933210 
1 1 1    1   36   21 o   95.116   1.8148   90.798   3.4478   91.483   4.7654   90.045   4.9946   95.501   2.4950   94.731   2.6362 0.7700500 3.629675 
1 1 1    1   36   22 o   83.025   1.9604   69.077   3.2451   67.689   4.3994   70.734   4.8059   82.123   2.6786   83.928   2.8631 -1.804939 3.920725 
1 1 1    1   36   23 o   93.002   1.8308   86.899   3.3975   88.207   4.6690   85.428   4.9530   93.759   2.4899   92.245   2.6847 1.513809 3.661601 
1 1 1    1   36   24 f   94.255   1.9791   89.176   3.7119   90.217   5.5496   88.334   4.9932   94.730   2.9292   93.780   2.6622 0.9502945 3.958193 
1 1 1    1   36   25 o   22.825   5.7013   4.8812   3.2019   4.8142   5.1044   4.9246   4.1113   23.215   8.4607   22.435   7.6442 0.7804623 11.40251 
1 1 1    1   36   26 o   60.544   2.9820   37.273   3.4563   37.050   5.7813   37.397   4.3118   60.267   4.7964   60.821   3.5446 -0.5540543 5.964047 
1 1 1    1   36   27 o   57.533   2.7202   33.224   3.0744   31.867   3.9559   35.295   4.8857   56.127   3.5241   58.939   4.1447 -2.812027 5.440367 
1 1 1    1   36   28 o   37.144   3.6256   14.175   2.6906   14.061   3.7157   14.300   3.9012   37.008   5.0200   37.279   5.2324 -0.2705307 7.251151 
1 1 1    1   36   29 o   33.087   4.6339   11.591   2.8986   10.589   3.6881   13.208   4.6879   31.372   6.0954   34.802   6.9812 -3.429703 9.267738 
1 1 1    1   36   30 o   46.960   3.0547   22.921   2.8276   25.336   3.8370   20.051   4.1831   49.824   3.8505   44.095   4.7433 5.729698 6.109440 
1 1 1    1   36   31 o   30.064   4.6530   9.9808   2.7181   10.298   3.7611   9.6343   3.9325   30.654   6.3489   29.475   6.8038 1.179495 9.305950 
1 1 1    1   36   32 o   49.618   3.0911   25.257   3.0151   24.808   3.9061   25.919   4.7428   49.202   3.9694   50.035   4.7395 -0.8323174 6.182152 
1 1 1    1   36   33 o   28.124   5.6594   8.1583   3.2408   5.8291   3.9562   12.910   5.6505   23.046   7.4986   33.201   8.4786 -10.15435 11.31882 
1 1 1    1   36   34 o   21.396   6.2263   3.3162   4.2586   3.5786   6.4760   3.1163   5.6528   22.004   9.0835   20.787   8.5181 1.217503 12.45256 
1 1 1    1   36   35 o   55.253   4.8925   0.0000   0.0000  ?   ?    32.234   5.4065  ?   ?    55.253   4.8925      ?      ? 
1 1 1    1   36   36 o   12.737   6.1683   0.0000   0.0000  ?   ?   -6.7000   4.8803  ?   ?    12.737   6.1683      ?      ? 
1 1 1    1   36   37 o   33.386   7.8636   0.0000   0.0000  ?   ?    13.657   5.1702  ?   ?    33.386   7.8636      ?      ? 
1 1 1    1   36   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   36   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   36   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   37    0 o   18.532   7.2596   2.6035   4.0794   9.3115   6.9420  -0.9348   5.0418   24.883   12.050   12.181   8.1001 0.000000 0.000000 
1 1 1    1   37    1 o   85.401   1.9731   72.687   3.3372   75.911   5.1356   70.331   4.3904   87.020   2.9508   83.782   2.6202 3.238007 3.946190 
1 1 1    1   37    2 o  184.826   1.5847  341.773   5.8081  344.547   8.8246  339.653   7.7146  185.470   2.3790  184.182   2.0943 1.288559 3.169473 
1 1 1    1   37    3 o  109.704   1.7305  120.002   3.7639  124.639   5.7598  116.546   4.9724  111.535   2.5821  107.874   2.3048 3.661034 3.461066 
1 1 1    1   37    4 o  240.261   1.7344  576.462   8.2196  567.593   10.730  589.056   12.786  238.065   2.2537  242.458   2.6368 -4.392975 3.468730 
1 1 1    1   37    5 o   43.772   3.7470   20.105   2.9707   11.773   4.1053   29.264   4.3042   33.576   6.3448   53.968   3.9877 -20.39150 7.493912 
1 1 1    1   37    6 o  106.247   1.6482  113.209   3.4981  108.587   4.9978  117.648   4.8979  104.113   2.4002  108.381   2.2596 -4.267639 3.296464 
1 1 1    1   37    7 o   34.341   3.8684   12.076   2.5913   10.858   3.6239   13.351   3.7067   32.292   5.8240   36.390   5.0930 -4.098198 7.736768 
1 1 1    1   37    8 f   75.136   1.9934   56.384   2.9889   61.802   4.3712   51.627   4.0959   78.515   2.7837   71.757   2.8540 6.758469 3.986791 
1 1 1    1   37    9 o   66.968   2.1136   44.987   2.8300   46.440   4.0103   43.546   3.9941   68.048   2.9467   65.888   3.0310 2.160057 4.227296 
1 1 1    1   37   10 o   55.253   2.4574   30.668   2.7078   27.698   3.7900   33.764   3.8701   52.511   3.6087   57.995   3.3366 -5.484219 4.914852 
1 1 1    1   37   11 o   21.984   5.0027  -0.9812   3.4459   11.297   5.4204  -9.3090   4.4640   32.600   8.2917   11.368   5.5997 21.23130 10.00546 
1 1 1    1   37   12 o  117.136   1.9165  137.485   4.4884  132.630   6.2840  142.542   6.4131  115.023   2.7316  119.248   2.6890 -4.225067 3.833057 
1 1 1    1   37   13 o   38.872   3.8808   15.432   2.9718   14.030   4.4841   16.530   3.9686   37.242   6.0202   40.503   4.8991 -3.260883 7.761683 
1 1 1    1   37   14 o   69.099   2.2826   47.783   3.1473   43.478   4.3364   52.575   4.5751   65.814   3.2944   72.383   3.1603 -6.569427 4.565205 
1 1 1    1   37   15 o   16.973   5.0634   0.3630   2.9396   0.6218   4.2996   0.1358   4.0282   17.480   7.3197   16.466   6.9982 1.014559 10.12677 
1 1 1    1   37   16 o   43.987   3.1695   19.531   2.7838   19.757   3.8431   19.281   4.0381   44.267   4.3408   43.707   4.6195 0.5599327 6.338955 
1 1 1    1   37   17 o  154.704   1.5428  240.036   4.7674  244.584   6.6150  235.122   6.8769  156.240   2.1169  153.169   2.2449 3.070633 3.085594 
1 1 1    1   37   18 o   95.241   1.8060   91.028   3.4354   91.882   4.7486   90.091   4.9763   95.718   2.4805   94.764   2.6256 0.9536896 3.612035 
1 1 1    1   37   19 o  171.490   1.5485  294.497   5.3050  289.153   7.3033  300.467   7.7187  169.852   2.1499  173.129   2.2292 -3.276428 3.096980 
1 1 1    1   37   20 o  123.187   1.6213  152.161   3.9866  152.228   5.4696  152.084   5.8228  123.227   2.2193  123.147   2.3642 0.7906342E-01 3.242633 
1 1 1    1   37   21 o   83.593   1.9750   70.159   3.2943   69.965   4.5059   70.383   4.8285   83.481   2.6988   83.706   2.8842 -0.2257919 3.949934 
1 1 1    1   37   22 f   74.173   2.0892   55.283   3.0859   55.083   4.1720   55.525   4.5857   74.042   2.8173   74.304   3.0857 -0.2616043 4.178391 
1 1 1    1   37   23 o   64.534   2.5273   41.748   3.2429   44.429   4.9114   39.675   4.3180   66.339   3.7017   62.730   3.4417 3.609303 5.054529 
1 1 1    1   37   24 o   93.391   2.1740   87.265   3.9283   90.411   6.4800   85.437   4.9394   94.625   3.4241   92.157   2.6799 2.467285 4.348089 
1 1 1    1   37   25 o   17.107   5.1933   0.1795   3.0923  -0.0841   5.1441   0.3287   3.8695   18.052   7.7957   16.162   6.8636 1.890255 10.38664 
1 1 1    1   37   26 o   42.666   3.4147   18.496   2.8553   17.983   3.6662   19.288   4.5520   42.008   4.3637   43.324   5.2535 -1.315762 6.829456 
1 1 1    1   37   27 o   22.506   5.1363   5.1268   2.6393   4.0173   3.5141   6.5625   3.9973   20.324   7.0574   24.688   7.4644 -4.363276 10.27250 
1 1 1    1   37   28 o   17.362   4.9222   0.5760   2.7057  -1.8408   3.4497   4.4393   4.3615   13.126   5.9725   21.599   7.8258 -8.473729 9.844460 
1 1 1    1   37   29 o   31.389   4.7319   11.880   2.8530   14.866   3.5689   6.5915   4.7489   37.985   4.6978   24.792   8.2156 13.19265 9.463866 
1 1 1    1   37   30 o   27.140   4.7618   8.1550   2.5704   7.5018   3.4964   8.9231   3.7915   25.974   6.6912   28.306   6.7771 -2.332453 9.523696 
1 1 1    1   37   31 o   18.423   5.0401   1.6036   2.7812  -0.9483   3.6074   5.3434   4.3671   14.169   6.3013   22.677   7.8680 -8.508092 10.08027 
1 1 1    1   37   32 o   16.901   4.9968   1.1475   2.8507   2.0114   3.8972   0.1534   4.1807   17.651   7.1302   16.152   7.0023 1.498699 9.993567 
1 1 1    1   37   33 o   30.057   8.6993   0.0000   0.0000  ?   ?    10.923   5.5281  ?   ?    30.057   8.6993      ?      ? 
1 1 1    1   37   34 o   21.407   8.1692   0.0000   0.0000  ?   ?    4.4967   4.8724  ?   ?    21.407   8.1692      ?      ? 
1 1 1    1   37   35 o   80.645   3.8305   0.0000   0.0000  ?   ?    67.601   6.1781  ?   ?    80.645   3.8305      ?      ? 
1 1 1    1   37   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   37   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   37   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   37   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   38    0 o   22.348   8.0456   6.9973   4.1477   9.0791   7.6885   6.1427   4.9260   24.483   12.532   20.213   10.094 0.000000 0.000000 
1 1 1    1   38    1 o   42.945   3.6758   18.675   2.9942   18.406   5.1003   18.816   3.6987   42.646   5.9797   43.245   4.2765 -0.5980682 7.351544 
1 1 1    1   38    2 o   67.411   2.3801   45.450   3.1935   47.253   4.7926   44.010   4.2829   68.599   3.4932   66.223   3.2337 2.376091 4.760168 
1 1 1    1   38    3 o  208.640   1.6500  435.675   6.8180  439.258   10.414  432.987   9.0201  209.363   2.4870  207.916   2.1692 1.447220 3.300061 
1 1 1    1   38    4 o  203.783   1.7682  416.143   7.2051  414.763   10.081  417.584   10.301  203.441   2.4777  204.124   2.5233 -0.6826324 3.536387 
1 1 1    1   38    5 o  204.820   1.6330  421.507   6.6438  409.163   9.9141  431.570   8.9509  202.066   2.4532  207.574   2.1561 -5.508545 3.266007 
1 1 1    1   38    6 o  225.135   1.6961  506.204   7.5404  497.651   9.8682  518.204   11.689  222.891   2.2137  227.379   2.5704 -4.488724 3.392228 
1 1 1    1   38    7 o  172.203   1.4922  296.996   5.1390  296.251   7.2902  297.732   7.2454  171.987   2.1194  172.419   2.1011 -0.4317932 2.984373 
1 1 1    1   38    8 o  230.558   1.5735  532.362   7.2550  541.146   10.326  523.798   10.196  232.436   2.2212  228.679   2.2293 3.757370 3.146961 
1 1 1    1   38    9 o   75.711   1.9867   57.434   3.0071   55.313   4.2034   59.658   4.3039   74.278   2.8295   77.143   2.7895 -2.865204 3.973331 
1 1 1    1   38   10 o  182.412   1.4908  333.236   5.4385  330.012   7.6984  336.448   7.6841  181.530   2.1204  183.294   2.0961 -1.764679 2.981588 
1 1 1    1   38   11 o   63.422   3.0474   41.337   3.7675   45.317   4.9646   35.932   5.7851   67.153   3.6965   59.690   4.8459 7.462257 6.094805 
1 1 1    1   38   12 o   84.240   1.9597   71.315   3.2951   75.775   4.6321   66.746   4.6884   86.921   2.6646   81.558   2.8743 5.362427 3.919344 
1 1 1    1   38   13 o  107.751   1.8641  116.997   3.9973  108.995   5.8157  124.162   5.5032  104.223   2.7900  111.279   2.4727 -7.056145 3.728100 
1 1 1    1   38   14 o   98.459   2.3304   98.174   4.3252   95.036   7.4295   99.783   5.3196   97.180   3.8225   99.738   2.6668 -2.558266 4.660839 
1 1 1    1   38   15 o  102.312   1.9493  103.794   3.9380  112.560   6.1701   97.769   5.1153  105.894   2.9134   98.730   2.5905 7.163574 3.898533 
1 1 1    1   38   16 o  109.826   2.0106  121.131   4.4137  122.747   6.1643  119.432   6.3227  110.586   2.7871  109.066   2.8986 1.519844 4.021132 
1 1 1    1   38   17 o   84.629   2.1414   72.338   3.6024   67.332   5.2757   76.711   4.9307   81.846   3.2230   87.413   2.8204 -5.566948 4.282765 
1 1 1    1   38   18 o   21.110   5.3721   3.7173   3.0406   0.9759   4.6392   5.7816   4.0258   18.398   7.6471   23.821   7.5473 -5.422201 10.74429 
1 1 1    1   38   19 o   84.677   2.1332   71.630   3.6001   77.197   5.3722   67.093   4.8503   87.638   3.0650   81.715   2.9678 5.923195 4.266409 
1 1 1    1   38   20 o   48.657   3.2439   23.868   3.1499   25.704   4.6410   22.300   4.2890   50.382   4.6058   46.932   4.5694 3.450230 6.487901 
1 1 1    1   38   21 o  104.738   1.8849  109.671   3.9213  114.849   5.9572  105.712   5.2089  106.885   2.7867  102.592   2.5387 4.293694 3.769715 
1 1 1    1   38   22 o   38.326   4.2579   15.409   3.1480   18.189   4.4747   12.685   4.4296   42.174   5.3051   34.478   6.6615 7.695759 8.515854 
1 1 1    1   38   23 o   15.789   4.8049  -1.1537   3.0169  -6.5055   4.8543   2.2144   3.8510   13.280   6.3692   18.299   7.1959 -5.019514 9.609762 
1 1 1    1   38   24 o   56.260   3.1700   32.831   3.3895   30.297   5.6381   34.265   4.2416   54.351   5.1868   58.169   3.6460 -3.818306 6.340024 
1 1 1    1   38   25 o   52.032   3.0116   28.066   3.0168   29.548   3.8458   25.695   4.8642   53.996   3.5612   50.068   4.8577 3.928116 6.023215 
1 1 1    1   38   26 o   22.235   5.1042   5.1727   2.5968   5.4074   3.5888   4.9147   3.7623   22.582   7.1229   21.887   7.3126 0.6957741 10.20831 
1 1 1    1   38   27 o   50.137   2.9951   25.868   2.8926   26.160   3.6467   25.373   4.7500   50.691   3.5970   49.584   4.7899 1.107101 5.990126 
1 1 1    1   38   28 o   19.600   4.5416   2.3615   2.7437   7.8178   3.6312  -4.8980   4.1884   26.581   6.8021   12.619   6.0196 13.96133 9.083173 
1 1 1    1   38   29 o   34.409   4.2225   13.269   2.7170   18.392   3.8046   7.9371   3.8815   42.199   4.5079   26.618   7.1412 15.58056 8.445034 
1 1 1    1   38   30 f   65.530   2.2941   43.658   3.0030   42.978   4.1337   44.419   4.3699   65.012   3.1792   66.048   3.3081 -1.035507 4.588108 
1 1 1    1   38   31 o   45.367   5.8929   20.687   4.1545   29.498   9.8769   18.792   4.5794   48.622   10.457   42.111   5.4372 6.510933 11.78587 
1 1 1    1   38   32 f   25.204   6.5869   0.5074   3.8283   18.568   9.4750  -3.0163   4.1851   36.873   11.562   13.535   6.3134 23.33741 13.17384 
1 1 1    1   38   33 o   19.977   8.8060   0.0000   0.0000  ?   ?    0.7044   6.8436  ?   ?    19.977   8.8060      ?      ? 
1 1 1    1   38   34 o   17.523   7.5483   0.0000   0.0000  ?   ?    1.0579   4.7995  ?   ?    17.523   7.5483      ?      ? 
1 1 1    1   38   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   38   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   38   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   38   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   39    0 o  219.295   2.7270  478.756   11.164  492.903   19.820  472.181   13.512  221.526   4.4777  217.063   3.1139 0.000000 0.000000 
1 1 1    1   39    1 o  177.359   1.6278  313.339   5.6954  325.448   8.8887  304.905   7.4182  180.227   2.4660  174.490   2.1257 5.737640 3.255682 
1 1 1    1   39    2 o  146.615   1.6731  216.076   4.8595  221.038   6.4844  209.719   7.3395  148.561   2.1824  144.669   2.5366 3.891953 3.346268 
1 1 1    1   39    3 o  204.262   1.7925  417.838   7.3146  413.056   10.083  423.151   10.627  203.038   2.4831  205.487   2.5858 -2.449265 3.585007 
1 1 1    1   39    4 f   15.440   4.7165  -0.8770   2.7686  -3.1517   4.0337   1.1491   3.8070   13.698   6.3152   17.182   7.0071 -3.483939 9.432989 
1 1 1    1   39    5 o   83.122   1.9531   69.302   3.2376   76.257   4.6250   62.619   4.5338   87.222   2.6513   79.023   2.8687 8.199074 3.906223 
1 1 1    1   39    6 o   55.717   2.7342   31.283   3.0244   30.576   4.5327   31.850   4.0605   55.128   4.1111   56.305   3.6058 -1.176746 5.468349 
1 1 1    1   39    7 o   84.852   2.0247   72.720   3.3940   68.767   5.1404   75.775   4.5190   82.770   3.1052   86.934   2.5991 -4.164200 4.049410 
1 1 1    1   39    8 o   47.506   3.0771   22.695   2.9079   22.245   3.8978   23.258   4.3666   46.994   4.1472   48.017   4.5470 -1.023293 6.154181 
1 1 1    1   39    9 f  168.915   1.5949  285.877   5.3473  285.290   7.1334  286.631   8.0791  168.740   2.1137  169.090   2.3890 -0.3504333 3.189846 
1 1 1    1   39   10 o   96.889   1.8230   93.975   3.5242   91.791   4.7983   96.533   5.1931   95.677   2.5075   98.102   2.6468 -2.424713 3.646004 
1 1 1    1   39   11 o   41.404   3.9845   17.387   3.2632   14.165   4.5142   20.913   4.7226   37.342   6.0443   45.466   5.1935 -8.123493 7.969095 
1 1 1    1   39   12 o   82.004   2.1002   67.381   3.4411   63.751   4.7515   71.385   4.9901   79.685   2.9815   84.323   2.9589 -4.638695 4.200490 
1 1 1    1   39   13 o   21.941   5.3649   4.4991   2.8771   5.0073   4.0508   3.9819   4.0871   22.670   7.5877   21.211   7.5864 1.459459 10.72971 
1 1 1    1   39   14 o  119.039   1.6661  142.186   3.9617  144.266   5.4922  139.929   5.7202  119.956   2.2892  118.121   2.4213 1.835152 3.332167 
1 1 1    1   39   15 o  136.368   1.7656  185.739   4.7305  182.345   6.1142  190.800   7.4663  134.861   2.2669  137.876   2.7076 -3.015198 3.531265 
1 1 1    1   39   16 o  123.534   1.6336  153.015   4.0345  152.401   5.6188  153.669   5.7966  123.283   2.2788  123.785   2.3414 -0.5023880 3.267277 
1 1 1    1   39   17 o   71.716   2.4306   52.002   3.4524   49.958   5.2014   53.611   4.6157   70.414   3.6935   73.017   3.1607 -2.603226 4.861246 
1 1 1    1   39   18 o   83.480   2.1418   70.287   3.5599   67.517   5.2270   72.684   4.8619   81.915   3.1905   85.044   2.8585 -3.128174 4.283677 
1 1 1    1   39   19 o  110.831   1.8245  123.391   4.0263  123.515   5.9824  123.288   5.4437  110.858   2.6982  110.804   2.4564 0.5418396E-01 3.648904 
1 1 1    1   39   20 o   21.841   5.3483   4.0099   2.9663   7.1324   4.4988   1.6083   3.9454   25.928   7.9348   17.754   7.1733 8.173908 10.69657 
1 1 1    1   39   21 o   34.574   4.6157   12.656   3.1120   14.766   4.4344   10.608   4.3683   37.856   5.8569   31.292   7.1356 6.564474 9.231474 
1 1 1    1   39   22 o   49.376   3.3286   23.503   3.1903   31.349   5.3488   19.171   3.9746   55.390   4.8283   43.361   4.5831 12.02915 6.657146 
1 1 1    1   39   23 f   30.736   4.7652   10.189   2.8559   12.044   4.1662   8.5452   3.9225   33.484   6.4514   27.987   7.0149 5.496368 9.530460 
1 1 1    1   39   24 o   28.339   4.5346   8.7105   2.5112   8.5202   3.5762   8.8957   3.5270   28.010   6.5032   28.668   6.3214 -0.6579342 9.069249 
1 1 1    1   39   25 o   15.375   4.6235   0.3787   2.4892   0.4082   3.5116   0.3489   3.5291   15.390   6.5372   15.360   6.5400 0.2930927E-01 9.246955 
1 1 1    1   39   26 o   21.593   5.1284   4.7962   2.7963   6.7899   3.5443   1.5094   4.5508   24.850   6.8939   18.336   7.5946 6.513929 10.25688 
1 1 1    1   39   27 o   20.086   4.9308   3.9125   2.6336   6.0499   3.3791   0.6050   4.2034   23.425   6.8084   16.748   7.1343 6.677063 9.861645 
1 1 1    1   39   28 o   46.594   2.9913   22.389   2.7752   23.223   3.7977   21.433   4.0652   47.599   3.9893   45.590   4.4584 2.008583 5.982679 
1 1 1    1   39   29 o   16.597   4.6387   0.7133   2.5992   4.3541   3.6038  -3.2337   3.7523   20.567   7.1464   12.627   5.9159 7.940696 9.277305 
1 1 1    1   39   30 o   51.598   3.8303   26.544   3.6963   33.438   6.7897   23.640   4.4065   55.654   6.0999   47.542   4.6344 8.112724 7.660672 
1 1 1    1   39   31 o   18.732   6.0075  -0.1399   3.8540  -1.2194   9.2804   0.0851   4.2366   21.440   9.7664   16.024   6.9982 5.415651 12.01491 
1 1 1    1   39   32 o   26.915   8.9058   0.0000   0.0000  ?   ?    8.8022   5.5803  ?   ?    26.915   8.9058      ?      ? 
1 1 1    1   39   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   39   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   39   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   39   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   39   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   40    0 o   81.909   2.8961   67.906   4.7122   71.794   6.6539   63.995   6.6743   84.309   3.9649   79.509   4.2224 0.000000 0.000000 
1 1 1    1   40    1 o   97.903   2.4930   96.111   4.8815   96.111   4.8815  ?   ?    97.903   2.4930  ?   ?       ?      ? 
1 1 1    1   40    2 o  185.752   2.0168  345.870   7.2684  344.633   9.2138  347.907   11.827  185.392   2.4849  186.112   3.1774 -0.7191467 4.033687 
1 1 1    1   40    3 o  180.939   1.6588  326.517   5.9147  318.822   7.6896  337.666   9.2557  178.375   2.1555  183.502   2.5220 -5.127228 3.317582 
1 1 1    1   40    4 o   75.992   2.3077   57.862   3.4204   57.331   4.3681   58.705   5.4992   75.580   2.8897   76.404   3.5987 -0.8240891 4.615314 
1 1 1    1   40    5 o  127.626   1.7314  163.033   4.3648  165.033   6.7417  161.590   5.7271  128.274   2.6279  126.979   2.2551 1.295288 3.462834 
1 1 1    1   40    6 o   30.469   4.5650   9.8013   2.7832   14.144   3.9784   5.6389   3.8951   37.379   5.3217   23.560   7.4186 13.81965 9.129935 
1 1 1    1   40    7 o  126.618   1.5952  160.665   4.0394  162.070   5.7548  159.301   5.6711  127.163   2.2628  126.073   2.2491 1.089363 3.190419 
1 1 1    1   40    8 o   47.016   3.5403   22.644   3.2828   20.016   4.8755   24.824   4.4402   44.435   5.4861   49.598   4.4763 -5.162857 7.080575 
1 1 1    1   40    9 o  194.823   1.6754  380.050   6.4238  383.488   10.042  377.668   8.3574  195.523   2.5680  194.124   2.1526 1.399185 3.350891 
1 1 1    1   40   10 o   75.969   2.3226   57.754   3.4493   59.242   5.5243   56.803   4.4159   76.727   3.5999   75.210   2.9357 1.517113 4.645195 
1 1 1    1   40   11 o  109.772   2.6038  121.473   5.1591  120.928   9.6491  121.691   6.1051  109.441   4.4083  110.104   2.7724 -0.6631393 5.207667 
1 1 1    1   40   12 f   49.471   3.0086   25.113   2.8639   33.729   4.1195   17.053   3.9842   57.891   3.5580   41.051   4.8527 16.83989 6.017291 
1 1 1    1   40   13 o  127.505   1.6434  163.111   4.1857  164.713   5.7948  161.362   6.0525  128.169   2.2606  126.840   2.3859 1.329681 3.286758 
1 1 1    1   40   14 o  132.122   1.7849  175.281   4.5909  175.651   5.8603  174.693   7.3865  132.355   2.2139  131.888   2.8003 0.4676361 3.569709 
1 1 1    1   40   15 o   89.361   1.9133   80.129   3.4178   76.860   4.7613   83.604   4.9092   87.480   2.7213   91.242   2.6902 -3.761871 3.826627 
1 1 1    1   40   16 o   84.168   1.9802   71.323   3.3227   72.911   4.5516   69.512   4.8617   85.192   2.6714   83.145   2.9236 2.046677 3.960301 
1 1 1    1   40   17 o  133.369   1.5950  178.693   4.2489  182.134   5.8945  174.970   6.1300  134.722   2.1877  132.017   2.3217 2.705109 3.190006 
1 1 1    1   40   18 o   87.043   2.1261   76.967   3.6652   70.579   5.4319   82.307   4.9662   83.646   3.2470   90.440   2.7456 -6.794426 4.252186 
1 1 1    1   40   19 o  112.621   1.6508  127.508   3.7101  128.356   5.0892  126.546   5.4201  113.040   2.2511  112.202   2.4153 0.8379593 3.301686 
1 1 1    1   40   20 o   41.265   3.5690   17.461   2.9004   17.588   3.7957   17.282   4.4963   41.533   4.5694   40.997   5.4837 0.5359001 7.137964 
1 1 1    1   40   21 o   23.129   4.9726   5.5472   2.6316   7.9069   3.7000   3.1317   3.7436   26.957   6.8472   19.301   7.2127 7.656015 9.945213 
1 1 1    1   40   22 o   86.114   2.0112   74.958   3.4545   72.594   5.0254   77.076   4.7565   84.791   2.9634   87.436   2.7200 -2.644623 4.022416 
1 1 1    1   40   23 o   41.843   3.2063   18.062   2.6705   19.354   3.7013   16.658   3.8569   43.477   4.2566   40.209   4.7961 3.268269 6.412593 
1 1 1    1   40   24 o   17.078   4.9148   1.3436   2.7370   2.9806   3.4937  -1.2576   4.4039   18.613   6.9655   15.543   6.9358 3.070620 9.829680 
1 1 1    1   40   25 o   36.803   3.9075   14.042   2.7968   13.617   3.5427   14.744   4.5566   36.249   4.8867   37.356   6.0988 -1.107059 7.815049 
1 1 1    1   40   26 o   16.300   4.9174   0.5912   2.7472   0.8692   3.4288   0.0928   4.5913   15.675   6.5484   16.925   7.3377 -1.249493 9.834853 
1 1 1    1   40   27 o   22.633   5.0048   5.5474   2.6056   7.2895   3.5900   3.6082   3.7876   25.557   6.8731   19.709   7.2768 5.847639 10.00958 
1 1 1    1   40   28 o   22.294   5.7301   4.9973   3.1119   5.2318   5.7677   4.9010   3.6961   23.193   8.8772   21.395   7.2479 1.798208 11.46020 
1 1 1    1   40   29 o   43.882   4.5623   21.410   3.5663   20.729   6.3469   21.724   4.3113   42.291   7.7964   45.473   4.7406 -3.182045 9.124555 
1 1 1    1   40   30 o   19.507   6.0856   1.0658   3.6971   1.3320   8.8476   1.0095   4.0694   22.391   9.9230   16.623   7.0481 5.768373 12.17129 
1 1 1    1   40   31 o   18.206   7.9097   0.0000   0.0000  ?   ?    0.9097   5.3562  ?   ?    18.206   7.9097      ?      ? 
1 1 1    1   40   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   40   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   40   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   40   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   40   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   41    0 o  240.465   2.3227  579.983   11.165  584.743   15.925  575.382   15.656  241.432   3.2995  239.497   3.2699 0.000000 0.000000 
1 1 1    1   41    1 o  173.925   1.6986  304.944   5.8399  314.915   7.7664  291.972   8.8587  177.254   2.1908  170.596   2.5964 6.658249 3.397167 
1 1 1    1   41    2 o  127.602   1.5732  163.060   4.0128  170.324   5.7688  156.250   5.5855  130.354   2.2128  124.849   2.2369 5.505180 3.146415 
1 1 1    1   41    3 o   92.991   1.9728   86.853   3.6036   87.077   4.6791   86.525   5.6495   93.173   2.5110   92.810   3.0436 0.3624039 3.945679 
1 1 1    1   41    4 o   76.829   2.0600   59.303   3.1623   62.371   4.4776   56.250   4.4667   78.820   2.8404   74.837   2.9843 3.983238 4.119940 
1 1 1    1   41    5 f   87.240   2.0842   76.056   3.5716   74.483   4.6121   78.412   5.6449   86.151   2.6767   88.328   3.1954 -2.177063 4.168390 
1 1 1    1   41    6 o   97.411   1.9612   95.592   3.7804   97.748   5.0273   92.787   5.7348   98.708   2.5465   96.113   2.9834 2.595139 3.922425 
1 1 1    1   41    7 o   24.060   5.1623   5.8743   2.7049   4.8129   3.6305   7.1985   4.0551   22.003   7.1834   26.117   7.4161 -4.113934 10.32467 
1 1 1    1   41    8 o   39.077   3.5793   15.422   2.7726   12.782   3.8052   18.410   4.0481   35.492   5.3605   42.662   4.7444 -7.169754 7.158535 
1 1 1    1   41    9 o  124.549   1.6986  155.950   4.2122  151.470   6.2076  159.773   5.7344  122.868   2.5261  126.231   2.2714 -3.362885 3.397156 
1 1 1    1   41   10 o  114.924   1.9258  135.274   4.2690  121.618   6.8246  144.052   5.4716  109.995   3.1022  119.853   2.2826 -9.858002 3.851542 
1 1 1    1   41   11 o  109.791   1.9920  120.896   4.3698  117.079   6.0191  125.149   6.3540  107.967   2.7875  111.615   2.8464 -3.648117 3.983992 
1 1 1    1   41   12 o  123.953   1.8240  155.304   4.4578  161.162   5.8976  147.497   6.8086  126.744   2.3266  121.162   2.8097 5.582047 3.647908 
1 1 1    1   41   13 o   72.980   2.8139   56.030   3.7268   59.611   4.5058   48.276   6.6309   76.994   2.9260   68.966   4.8074 8.028580 5.627831 
1 1 1    1   41   14 o   79.370   2.1852   63.204   3.3981   62.330   4.3719   64.537   5.4009   78.732   2.7765   80.009   3.3752 -1.277130 4.370440 
1 1 1    1   41   15 o  104.906   1.8994  110.621   3.9387  110.235   5.1855  111.147   6.0556  104.736   2.4755  105.077   2.8815 -0.3414230 3.798858 
1 1 1    1   41   16 o   62.213   2.6104   37.682   3.1790   32.150   4.0232   46.876   5.1870   56.389   3.5673   68.036   3.8119 -11.64727 5.220794 
1 1 1    1   41   17 o  124.786   1.7851  154.770   4.3216  149.336   5.4393  164.071   7.1168  121.929   2.2305  127.643   2.7878 -5.713211 3.570269 
1 1 1    1   41   18 o   54.498   2.9688   29.846   3.1041   28.960   3.8522   31.487   5.2415   53.479   3.6016   55.517   4.7206 -2.037914 5.937647 
1 1 1    1   41   19 o   90.344   2.1762   83.517   3.6762   85.614   4.4989   79.303   6.3773   92.239   2.4387   88.448   3.6051 3.790939 4.352473 
1 1 1    1   41   20 o   48.820   3.1525   24.365   3.0622   24.389   4.1296   24.336   4.5643   48.901   4.2224   48.739   4.6824 0.1617317 6.305069 
1 1 1    1   41   21 o   64.136   2.6616   42.119   3.3941   44.679   4.6548   39.213   4.9598   66.305   3.5101   61.968   4.0019 4.337139 5.323210 
1 1 1    1   41   22 o   34.010   4.3700   12.254   2.8238   11.093   3.6456   13.997   4.4647   32.096   5.8999   35.924   6.4481 -3.827847 8.739987 
1 1 1    1   41   23 o   57.028   3.1060   33.367   3.2166   33.257   3.8222   33.634   5.9551   57.200   3.3411   56.856   5.2370 0.3439484 6.212037 
1 1 1    1   41   24 o   84.685   2.0833   73.095   3.4292   74.358   4.3859   71.109   5.5004   85.776   2.5566   83.593   3.2900 2.182854 4.166577 
1 1 1    1   41   25 o   21.952   4.9694   5.0514   2.5662   7.0082   3.6084   3.0490   3.6502   25.101   6.9535   18.803   7.1013 6.297419 9.938799 
1 1 1    1   41   26 o   89.057   2.4704   80.784   4.0184   81.957   7.3854   80.291   4.7895   89.110   4.1440   89.004   2.6906 0.1053009 4.940836 
1 1 1    1   41   27 o   23.686   5.8665   5.8008   3.1759   7.4427   6.0010   5.1621   3.7430   25.642   9.1905   21.731   7.2937 3.910645 11.73303 
1 1 1    1   41   28 o   48.612   4.0465   25.738   3.6976   24.321   6.2856   26.488   4.5725   46.944   6.6947   50.279   4.5471 -3.334805 8.092944 
1 1 1    1   41   29 o   51.784   5.1849   29.584   4.0280   31.923   9.2608   29.038   4.4732   50.829   9.4629   52.739   4.2409 -1.910667 10.36971 
1 1 1    1   41   30 o   23.142   9.8814   0.0000   0.0000  ?   ?    4.2030   8.0976  ?   ?    23.142   9.8814      ?      ? 
1 1 1    1   41   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   41   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   41   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   41   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   41   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   42    0 o   52.377   6.5778   34.759   5.0058   41.097   6.0908   21.569   8.7868   63.360   4.8631   41.394   12.224 0.000000 0.000000 
1 1 1    1   42    1 o   82.639   2.1731   68.430   3.5554   70.059   5.4566   67.227   4.6869   83.464   3.2688   81.814   2.8644 1.650536 4.346239 
1 1 1    1   42    2 o   94.057   1.8330   88.746   3.4470   91.994   4.9278   85.634   4.8235   95.744   2.5734   92.370   2.6109 3.373711 3.666001 
1 1 1    1   42    3 o   83.927   2.0086   70.741   3.3711   72.381   4.7864   69.127   4.7488   84.895   2.8190   82.959   2.8622 1.936249 4.017298 
1 1 1    1   42    4 o   91.434   1.9920   82.948   3.5954   78.066   4.6662   90.081   5.6407   88.186   2.6456   94.681   2.9788 -6.494705 3.984026 
1 1 1    1   42    5 o   90.845   1.8560   82.850   3.3716   81.139   4.7633   84.569   4.7732   89.901   2.6492   91.788   2.6001 -1.887032 3.711951 
1 1 1    1   42    6 o   78.047   2.4669   61.359   3.6990   61.415   4.6303   61.260   6.1498   78.172   2.9616   77.922   3.9461 0.2498398 4.933851 
1 1 1    1   42    7 f   61.517   2.6343   38.025   3.2280   36.800   4.3454   39.532   4.8219   60.433   3.5953   62.601   3.8513 -2.168026 5.268644 
1 1 1    1   42    8 o   42.399   3.9179   16.784   3.1795   12.410   3.9063   25.370   5.4727   34.891   5.5979   49.907   5.4830 -15.01595 7.835759 
1 1 1    1   42    9 o   27.053   5.3868   7.9444   2.9822   6.7233   5.1000   8.5788   3.6762   25.763   8.5138   28.343   6.6020 -2.580147 10.77363 
1 1 1    1   42   10 o   45.471   3.3131   21.713   2.9070   16.994   4.3909   25.396   3.8789   40.811   5.3795   50.132   3.8687 -9.321159 6.626164 
1 1 1    1   42   11 o  114.159   1.9241  131.062   4.3909  131.170   6.1141  130.948   6.3099  114.218   2.6765  114.100   2.7651 0.1175537 3.848292 
1 1 1    1   42   12 o   46.519   3.4261   21.869   3.1266   21.111   4.0162   23.035   4.9813   45.582   4.4055   47.456   5.2483 -1.874119 6.852220 
1 1 1    1   42   13 o   83.371   2.0227   69.721   3.3653   65.691   4.5779   74.459   4.9640   80.766   2.8340   85.976   2.8868 -5.210167 4.045421 
1 1 1    1   42   14 o   75.123   2.1429   56.806   3.2036   55.976   4.3058   57.836   4.7945   74.537   2.8884   75.709   3.1664 -1.171768 4.285891 
1 1 1    1   42   15 o   14.406   4.2844  -3.2008   2.5309  -8.7912   3.4546   3.2758   3.7183   9.2958   4.6318   19.516   7.2091 -10.22004 8.568804 
1 1 1    1   42   16 o   67.500   2.1831   45.973   2.9459   44.805   4.0937   47.228   4.2424   66.614   3.0727   68.385   3.1018 -1.771049 4.366114 
1 1 1    1   42   17 o   43.674   3.3069   19.559   2.8012   19.673   3.5612   19.374   4.5367   43.967   4.0499   43.382   5.2288 0.5851631 6.613737 
1 1 1    1   42   18 o   50.706   3.2978   27.070   3.1238   28.551   3.8573   24.248   5.3247   53.023   3.6374   48.390   5.5019 4.632904 6.595547 
1 1 1    1   42   19 o   57.822   2.6937   33.541   3.0289   31.825   3.8165   36.460   4.9785   55.970   3.4094   59.675   4.1714 -3.705170 5.387434 
1 1 1    1   42   20 o   29.772   4.8925   9.5840   2.8815   7.1201   3.8561   12.699   4.3360   25.401   7.2379   34.143   6.5848 -8.742168 9.785046 
1 1 1    1   42   21 o   52.258   2.9156   28.825   2.9340   32.009   3.8175   24.231   4.5861   56.094   3.4027   48.423   4.7355 7.671856 5.831285 
1 1 1    1   42   22 o   44.209   3.3455   20.994   2.8154   23.410   3.6196   17.292   4.4796   47.829   3.7838   40.589   5.5182 7.240570 6.690924 
1 1 1    1   42   23 o   41.767   3.2253   17.701   2.6674   14.811   3.5322   21.536   4.0690   37.838   4.6675   45.695   4.4523 -7.857635 6.450511 
1 1 1    1   42   24 o   40.046   3.9446   16.591   2.9707   23.864   4.6113   11.432   3.8841   47.853   4.8182   32.238   6.2471 15.61538 7.889281 
1 1 1    1   42   25 o   80.594   2.5904   67.242   3.8172   65.556   6.9258   67.978   4.5747   79.405   4.3611   81.783   2.7969 -2.378441 5.180881 
1 1 1    1   42   26 o   17.676   5.2391  -1.8213   3.0758   6.3494   5.7884  -5.0359   3.6308   24.174   8.9817   11.177   5.3965 12.99705 10.47825 
1 1 1    1   42   27 o   47.043   4.0742   23.110   3.6894   26.727   6.2762   21.200   4.5605   49.396   6.3530   44.690   5.1025 4.706257 8.148348 
1 1 1    1   42   28 o   29.398   7.5433   11.164   5.8353   14.335   8.3176   8.0899   8.1888   32.387   10.873   26.409   10.459 5.977444 15.08654 
1 1 1    1   42   29 o   22.797   9.8235   0.0000   0.0000  ?   ?    3.9924   8.1344  ?   ?    22.797   9.8235      ?      ? 
1 1 1    1   42   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   42   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   42   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   42   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   42   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   43    0 o   36.693   6.2010   16.235   4.0067   9.9190   5.6028   22.846   5.7322   26.214   10.825   47.172   6.0520 0.000000 0.000000 
1 1 1    1   43    1 o  172.672   1.5463  298.739   5.3358  308.939   7.7367  289.487   7.3688  175.474   2.2045  169.869   2.1690 5.605087 3.092608 
1 1 1    1   43    2 o  113.784   1.8439  131.066   4.1427  123.160   6.2731  137.181   5.5167  110.670   2.8342  116.899   2.3596 -6.228935 3.687847 
1 1 1    1   43    3 o  163.652   1.5571  268.628   5.0954  262.334   7.1238  275.220   7.2912  161.690   2.2029  165.614   2.2013 -3.923843 3.114221 
1 1 1    1   43    4 o  126.085   1.6085  159.486   4.0549  164.039   5.8116  155.167   5.6605  127.838   2.2730  124.332   2.2764 3.505844 3.216908 
1 1 1    1   43    5 o  118.809   1.9453  142.598   4.4269  144.225   5.5350  139.710   7.3750  119.853   2.3091  117.765   3.1312 2.088196 3.890561 
1 1 1    1   43    6 o   48.183   2.8949   23.537   2.7826   25.691   3.9643   21.446   3.9067   50.380   3.9343   45.985   4.2478 4.395035 5.789861 
1 1 1    1   43    7 o   80.489   1.9792   65.204   3.1855   66.915   4.5182   63.513   4.4919   81.544   2.7704   79.434   2.8274 2.110229 3.958485 
1 1 1    1   43    8 o   62.346   2.9456   38.470   3.6164   45.150   5.7654   34.138   4.6434   66.661   4.3244   58.031   4.0008 8.630260 5.891282 
1 1 1    1   43    9 o   14.222   4.5484  -1.9391   2.7790  -1.1138   3.6689  -3.0498   4.2564   14.362   6.3741   14.082   6.4902 0.2802105 9.096835 
1 1 1    1   43   10 f   48.266   3.0206   23.801   2.8852   24.633   3.8544   22.740   4.3513   49.295   3.9095   47.238   4.6057 2.056614 6.041245 
1 1 1    1   43   11 o   35.507   5.0439   11.887   3.4541   6.9824   4.2449   21.498   5.9425   25.537   7.6863   45.478   6.5333 -19.94148 10.08782 
1 1 1    1   43   12 o   46.629   3.3513   21.913   3.0953   26.683   4.6645   18.160   4.1376   51.138   4.5607   42.120   4.9116 9.017773 6.702551 
1 1 1    1   43   13 o  126.212   1.6432  160.148   4.1473  156.945   5.8137  163.467   5.9180  124.927   2.3269  127.498   2.3208 -2.571144 3.286415 
1 1 1    1   43   14 o   25.031   5.1820   6.7940   2.7692   6.0483   4.0001   7.4802   3.8373   23.868   7.5184   26.194   7.1335 -2.326181 10.36407 
1 1 1    1   43   15 o   86.420   1.8965   75.514   3.2672   78.883   4.5104   71.796   4.7391   88.487   2.5486   84.352   2.8091 4.135300 3.792959 
1 1 1    1   43   16 o   62.027   2.3749   39.220   2.9260   40.857   3.9667   37.267   4.3335   63.514   3.1227   60.540   3.5790 2.974255 4.749806 
1 1 1    1   43   17 o   75.926   2.2066   56.914   3.2872   51.126   4.1852   66.234   5.3111   71.074   2.9443   80.777   3.2875 -9.703278 4.413196 
1 1 1    1   43   18 o   51.136   2.9245   27.006   2.9431   28.334   3.8943   25.237   4.4941   52.735   3.6924   49.536   4.5361 3.198296 5.848914 
1 1 1    1   43   19 o   58.545   2.5207   34.960   2.9377   34.915   4.3671   34.998   3.9704   58.454   3.7355   58.635   3.3857 -0.1808548 5.041491 
1 1 1    1   43   20 o   28.341   4.6028   8.7321   2.5902   6.0610   3.4946   11.988   3.8586   23.458   6.9566   33.225   6.0289 -9.766655 9.205536 
1 1 1    1   43   21 o   50.718   2.9512   27.050   2.9165   30.493   3.8928   22.644   4.4032   54.670   3.5602   46.767   4.7077 7.903671 5.902328 
1 1 1    1   43   22 o   40.940   3.3023   17.320   2.6913   15.176   3.6663   19.825   3.9632   38.164   4.8034   43.716   4.5329 -5.552128 6.604528 
1 1 1    1   43   23 o   16.372   5.0971  -0.5154   2.9789   1.5898   5.4365  -1.4186   3.5610   19.219   8.1475   13.525   6.1271 5.693367 10.19422 
1 1 1    1   43   24 o   40.851   4.2875   16.103   3.2834   24.576   6.0865   12.625   3.8995   47.406   6.4196   34.296   5.6851 13.10993 8.575049 
1 1 1    1   43   25 o   62.940   3.1179   40.032   3.5598   44.801   6.7566   38.200   4.1882   64.909   5.2046   60.971   3.4346 3.938511 6.235720 
1 1 1    1   43   26 o   21.456   5.7290   4.2354   3.7404  -1.2717   6.0672   7.6114   4.7504   17.606   7.9854   25.307   8.2168 -7.700947 11.45790 
1 1 1    1   43   27 o   45.019   7.2563   27.545   6.7110   18.663   9.6286   35.936   9.3588   35.555   11.698   54.484   8.5887 -18.92884 14.51261 
1 1 1    1   43   28 o   37.672   10.932   0.0000   0.0000  ?   ?    20.501   8.7187  ?   ?    37.672   10.932      ?      ? 
1 1 1    1   43   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   43   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   43   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   43   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   44    0 o   44.800   5.0225   22.246   3.9907   26.996   5.6168   17.404   5.6711   50.688   5.6629   38.913   8.2967 0.000000 0.000000 
1 1 1    1   44    1 o   20.569   4.6521   3.1730   2.6307   7.9600   3.7102  -1.6668   3.7307   27.132   6.8357   14.006   6.3119 13.12594 9.304162 
1 1 1    1   44    2 o   91.345   1.8049   83.834   3.2917   77.148   4.5779   90.990   4.7364   87.566   2.6140   95.125   2.4896 -7.558670 3.609815 
1 1 1    1   44    3 o   19.643   5.4245   2.6796   3.0651   3.0862   4.6227   2.3605   4.0946   20.444   7.9179   18.843   7.4167 1.600615 10.84898 
1 1 1    1   44    4 o   66.706   2.2395   44.856   2.9781   40.089   4.1366   49.986   4.2910   63.008   3.2826   70.404   3.0474 -7.396160 4.479067 
1 1 1    1   44    5 o   67.204   2.2284   45.527   2.9935   47.445   4.3141   43.747   4.1572   68.568   3.1458   65.840   3.1571 2.728409 4.456864 
1 1 1    1   44    6 o   29.312   4.6917   9.4955   2.6655   10.605   3.4769   7.9139   4.1513   31.632   5.7043   26.991   7.4503 4.640703 9.383328 
1 1 1    1   44    7 o   94.638   2.2756   91.216   4.2511   85.190   6.4282   95.900   5.6674   91.750   3.5031   97.527   2.9056 -5.777252 4.551258 
1 1 1    1   44    8 o   13.934   4.4212  -1.7596   2.6212  -0.0882   3.6115  -3.6200   3.8103   15.182   6.5440   12.686   5.9468 2.496466 8.842391 
1 1 1    1   44    9 o   83.811   1.9273   70.966   3.2219   74.217   4.4676   67.443   4.6510   85.844   2.6021   81.777   2.8437 4.067329 3.854565 
1 1 1    1   44   10 o   76.729   2.2105   59.332   3.3374   58.609   4.3352   60.383   5.2288   76.226   2.8437   77.232   3.3851 -1.006279 4.421064 
1 1 1    1   44   11 o  121.806   2.5051  153.680   5.3749  157.550   6.3094  143.441   10.263  125.076   2.5222  118.535   4.3290 6.540688 5.010178 
1 1 1    1   44   12 o   17.970   5.0794   1.9304   2.8035   3.0580   3.6673   0.3448   4.3486   19.018   7.1325   16.922   7.2339 2.096142 10.15881 
1 1 1    1   44   13 o   59.489   2.8333   36.483   3.2891   37.789   4.2592   34.554   5.1769   60.972   3.4928   58.007   4.4623 2.964989 5.666693 
1 1 1    1   44   14 o   83.924   1.9901   71.238   3.3389   72.622   4.6863   69.811   4.7585   84.768   2.7642   83.079   2.8638 1.688927 3.980205 
1 1 1    1   44   15 o   25.972   5.1757   7.4199   2.8074   8.3599   4.0925   6.5844   3.8583   27.424   7.3217   24.520   7.3174 2.903353 10.35142 
1 1 1    1   44   16 o   11.083   3.7584  -4.8193   2.4387  -3.4435   3.4244  -6.2350   3.4737   11.822   5.5630   10.343   5.0551 1.479164 7.516713 
1 1 1    1   44   17 o   48.632   2.7473   24.149   2.6643   21.717   3.6617   26.886   3.8840   46.009   3.9793   51.254   3.7890 -5.244129 5.494669 
1 1 1    1   44   18 o   72.972   2.2084   54.130   3.2188   51.423   4.5790   56.774   4.5257   71.132   3.2187   74.812   3.0247 -3.679985 4.416853 
1 1 1    1   44   19 o   30.146   4.2783   9.8863   2.5278   11.363   3.5288   8.3300   3.6228   32.935   5.3572   27.357   6.6719 5.578394 8.556511 
1 1 1    1   44   20 f   84.765   2.0818   72.801   3.4390   72.035   4.3862   74.024   5.5404   84.338   2.6004   85.193   3.2517 -0.8551483 4.163596 
1 1 1    1   44   21 o   24.356   5.7068   6.1302   2.8996   8.2256   5.8731   5.4548   3.3343   26.593   9.1343   22.118   6.8438 4.474806 11.41369 
1 1 1    1   44   22 o   39.538   4.6275   18.459   3.1741   14.482   5.6053   20.336   3.8511   34.927   8.1628   44.149   4.3615 -9.221561 9.254972 
1 1 1    1   44   23 o   27.911   5.6230   7.6831   3.2558   14.816   5.8648   4.5060   3.9143   35.081   8.4475   20.740   7.4237 14.34081 11.24592 
1 1 1    1   44   24 o   15.585   4.8968  -1.5673   2.5467   3.1753   5.4781  -2.8748   2.8764   20.428   8.3806   10.742   5.0675 9.685712 9.793509 
1 1 1    1   44   25 o   54.778   4.9297   34.246   5.1306   34.778   6.4102   33.296   8.5584   56.482   5.6745   53.074   8.0626 3.407799 9.859334 
1 1 1    1   44   26 o   48.190   6.7116   30.027   6.3369   26.568   8.9674   33.479   8.9561   44.187   10.323   52.193   8.5798 -8.006100 13.42316 
1 1 1    1   44   27 o   28.826   10.884   0.0000   0.0000  ?   ?    11.976   8.5741  ?   ?    28.826   10.884      ?      ? 
1 1 1    1   44   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   44   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   44   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   44   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   45    0 o   10.916   5.2895  -3.4619   3.5047  -6.7661   4.7520   0.4789   5.1897   8.5671   6.1828   13.266   8.5842 0.000000 0.000000 
1 1 1    1   45    1 o   44.410   3.0402   20.063   2.6968   21.378   3.9249   18.887   3.7118   45.787   4.2861   43.032   4.3129 2.755241 6.080376 
1 1 1    1   45    2 f   17.684   4.9574   0.9810   2.7569  -1.5458   3.6472   4.3493   4.2110   13.874   6.2472   21.494   7.6992 -7.620354 9.914901 
1 1 1    1   45    3 o   16.782   4.5887   0.9727   2.4514  -2.2524   3.4463   4.2754   3.4875   12.846   5.8871   20.718   7.0405 -7.872681 9.177474 
1 1 1    1   45    4 o   49.163   3.0409   24.375   2.9540   26.453   4.6156   22.934   3.8444   50.862   4.5374   47.465   4.0498 3.397503 6.081795 
1 1 1    1   45    5 o   81.870   2.4687   68.978   3.7468   65.084   6.5893   70.839   4.5548   79.919   4.1225   83.821   2.7170 -3.901756 4.937309 
1 1 1    1   45    6 o   87.896   1.9931   78.360   3.4727   74.657   5.1980   81.346   4.6671   85.950   3.0238   89.842   2.5974 -3.891823 3.986253 
1 1 1    1   45    7 o   93.441   1.7956   87.992   3.3552   87.381   4.7004   88.628   4.7908   93.115   2.5240   93.768   2.5546 -0.6534958 3.591161 
1 1 1    1   45    8 o   53.268   2.9020   29.766   3.0002   33.520   3.9729   24.784   4.5766   57.447   3.4579   49.088   4.6616 8.358593 5.804084 
1 1 1    1   45    9 o   30.682   4.4517   9.6420   2.6993   5.6625   3.5068   15.428   4.2284   22.881   7.0062   38.482   5.4940 -15.60111 8.903374 
1 1 1    1   45   10 o   13.891   4.3804  -1.0622   2.4561  -1.3214   3.3037  -0.7418   3.6724   13.225   5.9508   14.557   6.4295 -1.332182 8.760752 
1 1 1    1   45   11 o   82.609   2.2472   69.262   3.7081   71.138   5.1640   67.266   5.3279   83.798   3.0812   81.419   3.2719 2.379242 4.494353 
1 1 1    1   45   12 o   71.375   2.2104   51.913   3.1329   54.317   4.2498   49.051   4.6368   73.262   2.9004   69.487   3.3364 3.775116 4.420850 
1 1 1    1   45   13 o  117.143   1.7773  138.632   4.1308  138.983   5.5108  138.181   6.2406  117.386   2.3473  116.900   2.6692 0.4857101 3.554522 
1 1 1    1   45   14 o   21.664   4.7385   4.6853   2.7106   8.5255   3.5625  -0.5948   4.1772   27.740   6.5233   15.587   6.8744 12.15288 9.476899 
1 1 1    1   45   15 o   85.882   2.0583   74.844   3.4633   75.263   4.4782   74.221   5.4631   86.297   2.5946   85.466   3.1961 0.8308716 4.116683 
1 1 1    1   45   16 o   11.130   3.8296  -5.9872   2.6171  -6.7292   3.4303  -4.9538   4.0481   10.001   4.9262   12.260   5.8648 -2.259591 7.659182 
1 1 1    1   45   17 o   17.996   5.2967   1.0263   3.2521   3.4603   4.6926  -1.2232   4.5111   20.395   7.9614   15.597   6.9883 4.797873 10.59336 
1 1 1    1   45   18 o   22.666   4.8500   5.6896   2.4167   6.8981   3.4525   4.5285   3.3840   24.718   6.7819   20.615   6.9352 4.103228 9.700080 
1 1 1    1   45   19 o   30.125   6.4797   10.343   3.7803   12.445   7.9820   9.7359   4.2921   31.267   10.651   28.984   7.3823 2.282167 12.95936 
1 1 1    1   45   20 o   43.742   4.2024   20.470   3.3753   21.235   6.1364   20.139   4.0417   43.667   7.0264   43.816   4.6121 -0.1492691 8.404843 
1 1 1    1   45   21 o   31.262   5.4191   11.029   3.1613   12.838   5.7555   10.248   3.7831   32.442   8.6925   30.081   6.4735 2.360252 10.83816 
1 1 1    1   45   22 o   76.036   2.6530   58.612   3.7153   63.213   6.8204   56.671   4.4303   77.625   4.3932   74.447   2.9755 3.177963 5.305985 
1 1 1    1   45   23 o   21.124   5.9826   4.1043   3.8763   2.8889   5.7298   5.1300   5.2637   20.190   8.4518   22.058   8.4695 -1.867447 11.96518 
1 1 1    1   45   24 o   58.991   4.5981   38.887   5.2325   37.578   6.5632   41.170   8.6681   58.520   5.6076   59.462   7.2888 -0.9417305 9.196294 
1 1 1    1   45   25 o   24.817   6.5094   7.7034   4.8970   11.423   5.8235  -1.2762   9.0483   29.412   9.0332   20.223   9.3749 9.188211 13.01874 
1 1 1    1   45   26 f   29.593   10.950   0.0000   0.0000  ?   ?    12.930   8.5860  ?   ?    29.593   10.950      ?      ? 
1 1 1    1   45   27 o   20.482   9.2977   0.0000   0.0000  ?   ?    0.9505   8.2508  ?   ?    20.482   9.2977      ?      ? 
1 1 1    1   45   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   45   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   46    0 o   16.233   6.9039   1.9588   4.0168  -0.9112   5.1057   6.6205   6.5070   12.026   8.0352   20.441   11.229 0.000000 0.000000 
1 1 1    1   46    1 o   81.761   2.1128   67.969   3.4325   70.703   4.6572   64.718   5.0788   83.635   2.7843   79.887   3.1787 3.747505 4.225680 
1 1 1    1   46    2 o   30.135   4.5154   9.9102   2.6370   10.135   3.8041   9.7027   3.6588   30.450   6.4442   29.819   6.3267 0.6311131 9.030783 
1 1 1    1   46    3 o   70.635   2.1278   50.519   3.0055   51.649   4.2592   49.399   4.2418   71.429   2.9814   69.840   3.0368 1.588699 4.255682 
1 1 1    1   46    4 o   87.766   2.0299   78.111   3.5359   76.095   5.3001   79.728   4.7466   86.677   3.0574   88.855   2.6710 -2.178528 4.059802 
1 1 1    1   46    5 o   54.945   2.6693   30.649   2.9226   32.273   4.3625   29.326   3.9365   56.231   3.8791   53.660   3.6680 2.570965 5.338697 
1 1 1    1   46    6 o   82.797   2.1512   70.004   3.4756   66.689   5.4839   72.230   4.4934   81.020   3.3843   84.574   2.6565 -3.554276 4.302352 
1 1 1    1   46    7 o   57.329   2.4761   33.465   2.8366   31.838   4.0080   35.097   4.0151   55.908   3.5844   58.749   3.4172 -2.840446 4.952287 
1 1 1    1   46    8 o   53.978   2.7242   29.487   2.9241   26.885   3.8910   32.865   4.4324   51.288   3.7933   56.668   3.9109 -5.379745 5.448305 
1 1 1    1   46    9 o  100.068   1.8743  101.826   3.6895  104.562   4.8400   98.030   5.7006  101.791   2.3774   98.344   2.8983 3.446960 3.748627 
1 1 1    1   46   10 o   46.210   3.2112   22.950   2.8311   26.290   3.6904   18.175   4.4134   50.729   3.6373   41.691   5.2931 9.038898 6.422388 
1 1 1    1   46   11 o  112.868   1.9462  128.947   4.3919  130.182   6.1545  127.666   6.2692  113.438   2.7127  112.298   2.7913 1.139626 3.892334 
1 1 1    1   46   12 o   53.272   2.6369   28.816   2.7998   25.993   3.7979   32.177   4.1436   50.421   3.7662   56.123   3.6915 -5.702438 5.273714 
1 1 1    1   46   13 o   60.153   2.5501   36.846   3.0419   36.021   4.0285   37.941   4.6399   59.447   3.3883   60.859   3.8120 -1.411713 5.100170 
1 1 1    1   46   14 o   35.943   3.6048   13.596   2.5677   15.677   3.6416   11.539   3.6211   38.816   4.6908   33.070   5.4749 5.746044 7.209647 
1 1 1    1   46   15 o   80.344   1.9788   65.681   3.1720   67.661   4.3802   63.498   4.5996   81.669   2.6817   79.018   2.9105 2.651657 3.957556 
1 1 1    1   46   16 o   22.835   5.3361   5.4830   3.1025   1.8095   4.5076   8.7898   4.2767   18.167   7.5435   27.503   7.5492 -9.335857 10.67216 
1 1 1    1   46   17 f   28.284   5.8888   8.8546   3.5730   13.441   5.7851   6.0264   4.5431   33.332   8.6171   23.237   8.0286 10.09437 11.77768 
1 1 1    1   46   18 o   51.399   4.1779   28.681   4.2694   26.975   6.2461   30.176   5.8492   49.707   6.2829   53.092   5.5085 -3.385090 8.355780 
1 1 1    1   46   19 o   27.573   5.9583   9.0359   3.5448   10.094   5.5442   8.3045   4.6102   28.707   8.8133   26.439   8.0207 2.268604 11.91665 
1 1 1    1   46   20 o   23.845   6.3171   6.4428   3.8649   3.4329   8.2658   7.2850   4.3722   22.903   9.8863   24.786   7.8666 -1.883129 12.63418 
1 1 1    1   46   21 o   21.301   6.1208   3.9735   4.1214   5.5566   5.8726   2.4369   5.7854   22.804   8.9053   19.798   8.3996 3.005379 12.24160 
1 1 1    1   46   22 o   19.158   6.0216  -0.8667   4.4803   5.5345   7.6541  -4.2031   5.5259   23.464   9.7919   14.851   7.0111 8.613209 12.04311 
1 1 1    1   46   23 o   52.189   5.4346   32.692   5.2874   33.003   6.6715   32.168   8.6706   54.169   6.1580   50.209   8.9566 3.959976 10.86926 
1 1 1    1   46   24 o   21.989   6.4252   4.3955   4.9576   7.7289   5.9838  -2.9013   8.8532   24.734   9.1435   19.245   9.0292 5.489262 12.85033 
1 1 1    1   46   25 o   41.741   10.417   0.0000   0.0000  ?   ?    24.676   8.6785  ?   ?    41.741   10.417      ?      ? 
1 1 1    1   46   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   46   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   47    0 o   12.544   5.8017   0.1318   3.4717   0.9649   4.8929  -0.7129   4.9267   13.196   8.4678   11.893   7.9330 0.000000 0.000000 
1 1 1    1   47    1 o   40.416   3.6451   16.732   2.9145   19.202   4.5492   15.012   3.7958   42.849   5.3084   37.982   4.9970 4.867828 7.290284 
1 1 1    1   47    2 o   82.733   1.9167   69.234   3.1707   68.076   4.4243   70.458   4.5464   82.026   2.6969   83.439   2.7244 -1.413017 3.833473 
1 1 1    1   47    3 o  105.575   1.8509  111.958   3.8595  117.221   6.0044  108.253   5.0383  107.597   2.7902  103.553   2.4327 4.043839 3.701808 
1 1 1    1   47    4 o  131.901   1.7233  175.357   4.5062  177.633   6.8594  173.628   5.9769  132.575   2.5870  131.227   2.2773 1.347534 3.446532 
1 1 1    1   47    5 o   90.542   1.8564   82.515   3.3525   87.592   4.9705   78.277   4.5409   93.069   2.6704   88.014   2.5796 5.054787 3.712860 
1 1 1    1   47    6 o   66.801   2.3255   45.500   3.0958   47.118   4.2523   43.676   4.5158   68.123   3.1210   65.479   3.4483 2.644104 4.650970 
1 1 1    1   47    7 o   46.729   3.1937   23.156   2.8450   20.246   4.6127   24.942   3.6144   44.041   5.2368   49.417   3.6570 -5.375656 6.387317 
1 1 1    1   47    8 o   18.498   4.8336   2.9861   2.4130   1.7628   3.4102   4.2128   3.4149   16.714   6.7037   20.282   6.9652 -3.568516 9.667133 
1 1 1    1   47    9 o   25.062   4.6582   6.9997   2.3626   6.9698   3.2463   7.0335   3.4450   25.034   6.4463   25.090   6.7262 -0.5610847E-01 9.316455 
1 1 1    1   47   10 o   17.238   4.7321   1.9107   2.4269   3.9788   3.5684   0.1308   3.3105   19.937   7.0929   14.539   6.2660 5.398544 9.464234 
1 1 1    1   47   11 o   31.101   5.1523   11.055   3.1500   11.089   4.3690   11.018   4.5459   31.219   7.1479   30.983   7.4224 0.2363377 10.30462 
1 1 1    1   47   12 o   46.598   3.3485   22.761   3.1161   22.323   4.5009   23.165   4.3184   46.101   4.8816   47.096   4.5846 -0.9954834 6.696903 
1 1 1    1   47   13 o   55.670   2.7844   31.954   3.0688   32.816   4.7091   31.318   4.0459   56.198   4.1897   55.143   3.6686 1.055172 5.568864 
1 1 1    1   47   14 o   48.353   2.8743   24.212   2.7764   22.869   3.8255   25.707   4.0357   46.934   4.0754   49.772   4.0542 -2.837559 5.748540 
1 1 1    1   47   15 o   34.105   5.6338   0.0000   0.0000  ?   ?    12.491   3.8428  ?   ?    34.105   5.6338      ?      ? 
1 1 1    1   47   16 o   21.904   5.4248   5.3630   3.0696   1.7293   5.5548   6.9605   3.6831   19.265   8.2039   24.543   7.0999 -5.277197 10.84953 
1 1 1    1   47   17 o   33.484   5.5391   12.348   3.5069   17.528   6.1181   9.8138   4.2798   38.135   8.2549   28.834   7.3881 9.300846 11.07821 
1 1 1    1   47   18 o   16.993   5.0112   1.2398   3.0380  -4.2545   5.5707   3.5657   3.6245   15.032   7.0796   18.954   7.0943 -3.922222 10.02248 
1 1 1    1   47   19 o   28.216   6.8237   9.0892   4.5024   5.7838   5.4878   15.896   7.8751   22.748   8.6730   33.683   10.537 -10.93502 13.64734 
1 1 1    1   47   20 o   56.711   4.0373   35.536   4.5762   34.120   6.4594   36.964   6.4842   55.469   5.8225   57.953   5.5944 -2.484180 8.074619 
1 1 1    1   47   21 o   25.667   6.3722   8.3673   4.1681   10.922   5.8477   5.7289   5.9425   28.703   9.0964   22.630   8.9262 6.073202 12.74446 
1 1 1    1   47   22 o   26.261   7.1090   8.7982   5.0324   7.4827   6.2280   11.273   8.5422   24.470   9.2657   28.051   10.784 -3.580883 14.21804 
1 1 1    1   47   23 o   37.557   6.7342   14.805   4.3325   11.092   4.8366   29.884   9.7472   29.584   7.9874   45.530   10.844 -15.94647 13.46831 
1 1 1    1   47   24 o   29.610   10.671   0.0000   0.0000  ?   ?    13.070   8.0997  ?   ?    29.610   10.671      ?      ? 
1 1 1    1   47   25 o   33.830   10.934   0.0000   0.0000  ?   ?    17.954   8.4182  ?   ?    33.830   10.934      ?      ? 
1 1 1    1   48    0 o   52.195   3.8939   28.892   3.9816   28.997   5.7412   28.794   5.5267   52.233   5.6098   52.158   5.4019 0.000000 0.000000 
1 1 1    1   48    1 o   45.291   3.3225   21.243   2.9554   22.066   4.6734   20.694   3.8150   45.857   5.0956   44.724   4.2650 1.132736 6.644973 
1 1 1    1   48    2 o  114.173   1.8092  132.781   4.0820  126.320   6.1828  137.774   5.4349  111.574   2.7707  116.773   2.3271 -5.198601 3.618351 
1 1 1    1   48    3 o   15.247   4.7770  -0.8627   2.9595  -5.1477   5.2248   1.1617   3.5912   14.316   6.7847   16.179   6.7266 -1.863462 9.554029 
1 1 1    1   48    4 o  120.982   1.6464  147.870   3.9819  141.630   5.5708  154.389   5.6937  118.360   2.3533  123.604   2.3032 -5.244827 3.292836 
1 1 1    1   48    5 o   91.639   1.9941   84.973   3.6150   82.950   4.7497   87.760   5.5734   90.445   2.6257   92.834   3.0018 -2.388687 3.988139 
1 1 1    1   48    6 o   53.457   2.6340   29.370   2.8144   30.745   4.0571   28.096   3.9074   54.667   3.7108   52.247   3.7394 2.419456 5.268090 
1 1 1    1   48    7 o   47.707   2.8261   23.533   2.6949   24.681   3.8516   22.431   3.7719   48.869   3.9407   46.546   4.0518 2.323540 5.652116 
1 1 1    1   48    8 o   40.262   3.5492   16.769   2.8162   19.174   4.4689   15.185   3.6269   42.504   5.2570   38.020   4.7698 4.483597 7.098385 
1 1 1    1   48    9 o   31.400   4.5372   11.078   2.7580   10.245   4.2813   11.669   3.6058   29.739   7.2529   33.060   5.4535 -3.320705 9.074420 
1 1 1    1   48   10 o   26.701   4.4815   8.0449   2.4288   11.195   3.5120   5.1569   3.3625   31.888   5.7136   21.515   6.9059 10.37276 8.963076 
1 1 1    1   48   11 o   54.876   2.9804   31.383   3.2681   32.468   4.5888   30.268   4.6555   55.895   4.1049   53.857   4.3221 2.037350 5.960740 
1 1 1    1   48   12 o   30.333   4.3512   10.192   2.5952   8.3343   3.6062   12.187   3.7377   26.965   6.7065   33.700   5.5456 -6.735100 8.702314 
1 1 1    1   48   13 o   47.946   3.8757   25.318   3.3413   23.074   6.0655   26.296   4.0036   45.594   6.6517   50.299   3.9798 -4.705093 7.751369 
1 1 1    1   48   14 o   53.268   3.6897   0.0000   0.0000  ?   ?    29.394   3.9308  ?   ?    53.268   3.6897      ?      ? 
1 1 1    1   48   15 f   21.174   5.5342   4.8549   3.0347   3.4652   5.5276   5.4545   3.6308   20.537   8.4206   21.811   7.1836 -1.274261 11.06847 
1 1 1    1   48   16 o   56.238   3.5913   34.941   3.8312   30.701   6.2468   37.497   4.8507   52.700   5.9268   59.776   4.0574 -7.075859 7.182518 
1 1 1    1   48   17 o   40.855   5.3912   19.840   4.2828   15.834   5.8391   24.506   6.3008   35.509   8.3525   46.202   6.8188 -10.69282 10.78235 
1 1 1    1   48   18 o   33.810   6.0631   14.690   4.2632   19.810   6.1477   9.9460   5.9172   40.173   7.9339   27.446   9.1706 12.72705 12.12630 
1 1 1    1   48   19 o   23.520   6.2190   6.0281   4.1481   2.3467   5.6562   10.312   6.1017   19.274   8.2452   27.766   9.3125 -8.491220 12.43807 
1 1 1    1   48   20 o   22.192   6.0347   4.5895   4.1989  -0.7802   6.0050   9.7266   5.8735   17.336   7.8862   27.048   9.1367 -9.711878 12.06942 
1 1 1    1   48   21 o   20.302   6.2726   2.4657   4.8707   3.9978   6.2745   0.1425   7.7265   21.025   8.8249   19.578   8.9166 1.446585 12.54528 
1 1 1    1   48   22 o   48.785   5.8936   28.497   5.4028   25.066   6.6558   35.126   9.2511   45.946   7.2430   51.624   9.2994 -5.677578 11.78729 
1 1 1    1   48   23 f   21.739   9.6148   0.0000   0.0000  ?   ?    3.9532   8.2502  ?   ?    21.739   9.6148      ?      ? 
1 1 1    1   49    0 o   60.783   4.4005   41.782   4.7591   32.187   8.0441   46.949   5.9030   54.218   7.6098   67.348   4.4213 0.000000 0.000000 
1 1 1    1   49    1 o   38.401   3.7357   15.501   2.8509   17.865   4.3166   13.671   3.7967   40.972   5.2678   35.830   5.2983 5.142296 7.471369 
1 1 1    1   49    2 o   33.825   3.9781   12.468   2.6028   14.516   3.7103   10.483   3.6522   37.039   5.0086   30.611   6.1819 6.428133 7.956271 
1 1 1    1   49    3 o   52.881   2.7246   28.927   2.8815   28.902   4.0949   28.953   4.0554   52.847   3.8742   52.914   3.8321 -0.6615067E-01 5.449289 
1 1 1    1   49    4 o   54.341   3.0995   30.750   3.3615   28.178   4.6209   33.640   4.8990   51.899   4.4518   56.783   4.3138 -4.883667 6.198952 
1 1 1    1   49    5 o   38.126   3.4368   15.463   2.5826   12.609   3.6561   18.306   3.6485   34.389   5.3158   41.864   4.3575 -7.475536 6.873590 
1 1 1    1   49    6 o   23.729   4.9224   6.4372   2.5017   7.3627   3.5652   5.5394   3.5113   25.298   6.8700   22.160   7.0514 3.138288 9.844763 
1 1 1    1   49    7 o   51.436   2.7294   27.415   2.8067   26.526   3.9673   28.307   3.9711   50.572   3.9225   52.301   3.7965 -1.729126 5.458858 
1 1 1    1   49    8 o   64.883   2.2586   43.273   2.9211   47.007   4.1155   39.482   4.1467   67.789   3.0355   61.978   3.3453 5.811340 4.517240 
1 1 1    1   49    9 o   45.400   2.9896   21.583   2.7091   21.216   3.9351   21.914   3.7353   44.962   4.3760   45.839   4.0744 -0.8771553 5.979123 
1 1 1    1   49   10 o   16.920   4.6773  -0.4386   2.7534   6.0362   4.1631  -5.4729   3.6709   22.869   7.6922   10.970   5.3236 11.89897 9.354690 
1 1 1    1   49   11 f   15.872   4.6663  -0.5310   3.0225 -10.5500   5.4018   4.0355   3.6469   12.116   5.9960   19.628   7.1517 -7.512773 9.332614 
1 1 1    1   49   12 o   55.891   3.3680   31.494   3.4404   38.093   6.5421   28.971   4.0449   59.095   5.5352   52.687   3.8386 6.408550 6.736000 
1 1 1    1   49   13 o   26.139   7.0973   0.0000   0.0000  ?   ?    8.1837   3.8054  ?   ?    26.139   7.0973      ?      ? 
1 1 1    1   49   14 o   44.280   4.2279   20.186   3.3351   25.904   6.6655   18.277   3.8519   47.236   7.0555   41.325   4.6605 5.911652 8.455811 
1 1 1    1   49   15 o   34.080   6.9204   16.323   4.8891   17.032   5.8434   14.670   8.9269   36.970   8.1233   31.189   11.206 5.780998 13.84081 
1 1 1    1   49   16 o   15.451   5.0833  -4.4907   4.0274 -10.2260   5.7346   1.0913   5.6575   12.620   6.2291   18.281   8.0347 -5.661296 10.16653 
1 1 1    1   49   17 o   52.941   4.1717   31.340   4.4163   31.989   6.3187   30.721   6.1749   53.468   5.9089   52.415   5.8904 1.053032 8.343415 
1 1 1    1   49   18 f   24.057   6.4331   7.1385   4.2578   5.7209   5.8381   8.7493   6.2231   22.402   8.8439   25.712   9.3447 -3.309181 12.86618 
1 1 1    1   49   19 o   34.719   6.4426   16.063   4.5099   16.960   6.7572   15.342   6.0561   35.313   9.3991   34.126   8.8139 1.187084 12.88521 
1 1 1    1   49   20 o   28.145   7.0551   11.703   5.1750   13.569   6.3777   8.1052   8.8545   31.227   9.4259   25.064   10.500 6.162767 14.11023 
1 1 1    1   49   21 o   39.724   6.7174   21.251   5.0937   17.871   6.2975   27.647   8.6623   36.127   8.7877   43.322   10.162 -7.194515 13.43486 
1 1 1    1   50    0 o   21.285   7.2223   3.1336   4.1224   15.938   7.5480  -2.3094   4.9213   31.943   12.443   10.627   7.3367 0.000000 0.000000 
1 1 1    1   50    1 o   48.220   2.8459   24.313   2.7407   23.059   3.8953   25.543   3.8569   46.921   4.1509   49.518   3.8944 -2.596802 5.691768 
1 1 1    1   50    2 o   20.565   5.1908   4.1882   2.7495   2.3124   3.6313   6.7083   4.2090   17.294   6.9255   23.836   7.7340 -6.541710 10.38154 
1 1 1    1   50    3 o   36.479   4.1784   14.923   2.8929   15.691   3.7698   13.822   4.5120   38.338   4.9165   34.620   6.7574 3.717617 8.356711 
1 1 1    1   50    4 o   33.961   4.1217   12.959   2.6434   8.4101   3.6542   17.951   3.8284   26.799   6.8033   41.123   4.6549 -14.32423 8.243354 
1 1 1    1   50    5 o   18.600   5.0599   3.2460   2.6669   2.5367   3.8896   3.8754   3.6638   17.828   7.1557   19.371   7.1560 -1.542875 10.11987 
1 1 1    1   50    6 o   22.565   5.0456   5.4117   2.6598   9.0051   4.1443   2.8946   3.4685   27.355   7.3972   17.774   6.8638 9.580700 10.09112 
1 1 1    1   50    7 o   25.617   4.9012   7.7440   2.6030   9.4058   3.7643   6.2211   3.6035   28.289   6.7399   22.945   7.1177 5.344019 9.802406 
1 1 1    1   50    8 o   33.617   4.2780   12.295   2.7672   16.840   4.3420   9.1859   3.5910   39.198   5.5386   28.035   6.5215 11.16260 8.556025 
1 1 1    1   50    9 f   33.127   4.7499   12.955   3.0808   9.4392   4.3871   16.376   4.3273   27.688   7.6663   38.567   5.6101 -10.87915 9.499744 
1 1 1    1   50   10 o   39.128   4.0593   18.151   2.8505   11.725   4.2978   23.198   3.8088   31.338   7.0310   46.918   4.0590 -15.57964 8.118525 
1 1 1    1   50   11 o   74.487   3.6463   56.889   4.1120   65.951   10.032   55.059   4.5081   75.914   6.6078   73.061   3.0852 2.853516 7.292518 
1 1 1    1   50   12 o   47.050   4.5530   21.672   3.2194   31.299   8.2687   19.952   3.4952   50.589   8.1724   43.511   4.0165 7.078114 9.106049 
1 1 1    1   50   13 o   39.583   5.6141   19.317   4.2842   18.904   5.9191   19.772   6.2088   39.242   7.8189   39.923   8.0583 -0.6804657 11.22815 
1 1 1    1   50   14 o   51.898   6.2339   35.596   5.6143   38.450   6.8221   29.607   9.8827   58.680   5.8130   45.117   11.030 13.56300 12.46772 
1 1 1    1   50   15 o   23.150   6.0442   5.5530   4.0168   10.938   5.9275   0.9801   5.4622   28.432   9.1732   17.867   7.8729 10.56507 12.08844 
1 1 1    1   50   16 o   62.932   3.7765   43.598   4.7489   41.233   6.6528   46.055   6.7809   61.077   5.4462   64.787   5.2332 -3.709888 7.552957 
1 1 1    1   50   17 o   26.582   6.1389   9.0136   4.1243   14.079   5.8587   4.0367   5.8070   32.520   8.7957   20.643   8.5663 11.87701 12.27788 
1 1 1    1   50   18 o   40.197   5.9708   21.222   4.6298   20.878   6.2555   21.639   6.8847   40.299   8.0462   40.096   8.8239 0.2026787 11.94158 
1 1 1    1   51    0 o   30.902   7.0210   13.286   3.8160   13.128   5.4076   13.444   5.3858   30.586   10.011   31.217   9.8463 0.000000 0.000000 
1 1 1    1   51    1 o   18.128   4.9555   2.9889   2.6905   4.6617   3.4568   0.4185   4.2851   20.252   7.0027   16.004   7.0134 4.247887 9.910913 
1 1 1    1   51    2 o   20.953   5.3208   4.5858   2.8068   3.1127   3.5590   7.0094   4.5649   18.022   6.9542   23.883   8.0548 -5.860023 10.64151 
1 1 1    1   51    3 o   17.948   4.8133   2.3783   2.7175   5.7444   3.6658  -1.7280   4.0489   22.016   7.2182   13.880   6.3695 8.136079 9.626674 
1 1 1    1   51    4 o   25.638   4.8935   7.8710   2.5689   8.4808   3.7029   7.3051   3.5667   26.604   6.9017   24.671   6.9391 1.932781 9.786966 
1 1 1    1   51    5 o   24.266   4.8932   6.9226   2.4875   5.7887   3.3004   8.4140   3.7849   22.117   6.8019   26.414   7.0362 -4.297455 9.786431 
1 1 1    1   51    6 o   61.518   2.6976   39.915   3.2751   38.041   4.9768   41.346   4.3497   59.977   4.1489   63.060   3.4488 -3.083076 5.395181 
1 1 1    1   51    7 o   16.212   5.1441  -0.1212   3.2765  -0.6371   5.7774   0.1235   3.9781   17.178   7.7918   15.246   6.7183 1.931773 10.28825 
1 1 1    1   51    8 o   40.377   3.6417   17.746   2.8722   17.671   3.6948   17.861   4.5658   40.637   4.5461   40.118   5.6905 0.5193253 7.283456 
1 1 1    1   51    9 o   22.859   5.4790   6.3062   3.0255   4.9442   4.2852   7.6599   4.2722   20.910   7.7361   24.809   7.7609 -3.898867 10.95807 
1 1 1    1   51   10 o   19.517   6.1125   1.3757   4.8147  -3.5283   8.4871   3.7028   5.8465   18.531   8.7310   20.502   8.5570 -1.971012 12.22509 
1 1 1    1   51   11 o   16.572   5.3341  -0.9196   3.8989  -0.6815   5.4843  -1.1629   5.5438   16.687   7.5763   16.457   7.5105 0.2302361 10.66811 
1 1 1    1   51   12 o   20.140   5.8636   3.2220   3.9767   6.2539   5.5876   0.1101   5.6609   22.842   8.7391   17.438   7.8203 5.404379 11.72726 
1 1 1    1   51   13 o   27.845   6.9621   10.184   4.6129   8.3387   5.6080   14.045   8.1114   25.215   8.8997   30.476   10.709 -5.260633 13.92416 
1 1 1    1   51   14 o   28.222   5.9703   10.125   4.0408   4.4995   5.5078   16.682   5.9465   20.739   8.4381   35.706   8.4484 -14.96643 11.94059 
1 1 1    1   51   15 o   20.041   5.6537   0.8306   4.1302  -7.4010   5.6047   10.614   6.1100   13.123   6.4155   26.959   9.3112 -13.83598 11.30741 
1 1 1    1   52    0 o   35.027   6.2679   16.207   3.8423   20.439   5.3188   11.588   5.5568   42.771   6.5514   27.282   10.688 0.000000 0.000000 
1 1 1    1   52    1 o   31.950   4.6342   12.061   2.8286   12.228   3.7053   11.828   4.3790   32.685   5.8826   31.216   7.1623 1.469351 9.268405 
1 1 1    1   52    2 o   64.217   2.5448   43.398   3.2353   45.549   4.3547   40.748   4.8336   66.237   3.2872   62.197   3.8857 4.040413 5.089649 
1 1 1    1   52    3 o   32.179   4.6362   12.719   2.8584   9.2606   4.4696   15.112   3.7181   27.091   7.8162   37.267   4.9884 -10.17594 9.272411 
1 1 1    1   52    4 f   43.564   3.3969   20.323   2.9395   22.331   4.4874   18.814   3.8904   45.328   4.9499   41.800   4.6535 3.527828 6.793852 
1 1 1    1   52    5 o   39.485   4.2485   17.661   3.2499   14.942   4.4785   20.686   4.7233   35.718   6.5104   43.252   5.4602 -7.534210 8.497052 
1 1 1    1   52    6 o   23.873   5.6547   7.2767   3.3709   9.2541   4.2877   4.0765   5.4546   27.221   7.5927   20.526   8.3819 6.695072 11.30950 
1 1 1    1   52    7 o   39.322   4.1906   17.628   3.1921   19.517   4.4485   15.623   4.5831   42.129   5.2796   36.516   6.5093 5.612354 8.381233 
1 1 1    1   52    8 o   19.711   5.6602   3.7282   3.4708   4.5906   4.2797   2.0710   5.9325   20.317   7.6844   19.105   8.3127 1.211828 11.32039 
1 1 1    1   52    9 o   22.787   6.5861   6.0193   4.6530   6.4880   7.6303   5.7419   5.8710   23.407   9.7730   22.167   8.8315 1.240366 13.17219 
1 1 1    1   52   10 o   19.478   5.8346   3.1441   4.0176   1.1252   5.9720   4.8131   5.4301   18.140   8.0863   20.816   8.4133 -2.675920 11.66928 
1 1 1    1   52   11 o   22.664   6.1666   6.5832   4.1196   3.4541   5.8410   9.6802   5.8110   19.508   8.3630   25.820   9.0648 -6.312634 12.33327 
1 1 1    1   53    0 o   12.378   5.9450  -1.2977   4.0112  -3.4880   5.0619   2.3990   6.5763   9.9252   6.9875   14.831   9.6201 0.000000 0.000000 
1 1 1    1   53    1 o   28.325   4.6932   10.662   2.8954   4.8721   4.4721   14.840   3.7992   20.266   7.8005   36.385   5.2209 -16.11960 9.386414 
1 1 1    1   53    2 o   31.316   4.8392   12.011   2.9098   13.056   4.5513   11.288   3.7842   32.107   7.2575   30.525   6.4033 1.582769 9.678454 
1 1 1    1   53    3 o   60.152   2.9100   38.948   3.4848   38.350   4.6979   39.679   5.1961   59.836   3.9257   60.467   4.2966 -0.6315918 5.819966 
1 1 1    1   53    4 o   42.682   3.9121   20.907   3.3202   18.540   4.6752   23.315   4.7161   39.912   5.8568   45.452   5.1880 -5.539764 7.824203 
1 1 1    2    0    0 o  619.932   6.0009  3848.09   74.371  3853.87  105.312  3842.34  105.042  620.396   8.4910  619.468   8.4820 0.000000 0.000000 
1 1 1    2    0    1 o  115.428   1.4175  133.353   3.2698  132.509   4.5823  134.228   4.6673  115.057   1.9927  115.800   2.0166 0.000000 0.000000 
1 1 1    2    0    2 o  160.678   1.5006  260.516   4.6119  250.689   7.6663  266.090   5.7735  158.268   2.4232  163.089   1.7705 0.000000 0.000000 
1 1 1    2    0    3 o   78.301   1.1409   60.600   1.6369   59.447   1.9486   63.365   3.0171   77.070   1.2649   79.532   1.8992 0.000000 0.000000 
1 1 1    2    0    4 o  453.858   3.1275  2058.14   28.353  2002.72   39.019  2120.14   41.269  447.395   4.3616  460.321   4.4836 0.000000 0.000000 
1 1 1    2    0    5 o   39.087   1.2425   15.372   0.9664   15.407   1.3432   15.334   1.3916   39.138   1.7231   39.035   1.7905 0.000000 0.000000 
1 1 1    2    0    6 o   51.864   1.1383   26.953   1.1761   27.366   1.7210   26.591   1.6110   52.234   1.6510   51.495   1.5675 0.000000 0.000000 
1 1 1    2    0    7 o  243.710   2.1719  596.352   10.031  587.749   17.120  600.849   12.378  242.344   3.5338  245.076   2.5260 0.000000 0.000000 
1 1 1    2    0    8 o  700.508   4.7927  4910.59   67.132  4908.05   94.889  4913.14   94.990  700.326   6.7761  700.689   6.7797 0.000000 0.000000 
1 1 1    2    0    9 o  195.959   1.8608  383.843   6.8655  385.400   11.927  383.072   8.3959  196.236   3.0407  195.682   2.1459 0.000000 0.000000 
1 1 1    2    0   10 o  109.120   1.4439  120.593   2.9965  123.916   3.7345  114.584   5.0210  111.278   1.6789  106.963   2.3496 0.000000 0.000000 
1 1 1    2    0   11 o  396.496   2.7874  1572.49   22.093  1551.97   30.826  1594.17   31.681  393.838   3.9144  399.154   3.9694 0.000000 0.000000 
1 1 1    2    0   12 o  141.618   1.6526  200.052   4.3766  198.796   5.3132  202.704   7.7189  140.952   1.8855  142.285   2.7147 0.000000 0.000000 
1 1 1    2    0   13 o   15.481   4.4645   3.1421   1.5865   1.2549   2.1713   5.3039   2.3239   10.417   6.1647   20.546   6.4594 0.000000 0.000000 
1 1 1    2    0   14 o  369.578   2.6349  1366.77   19.471  1369.43   27.612  1364.12   27.462  369.937   3.7328  369.220   3.7198 0.000000 0.000000 
1 1 1    2    0   15 o  133.842   1.4220  178.876   3.8000  187.885   5.5384  170.863   5.2235  137.020   2.0220  130.663   1.9999 0.000000 0.000000 
1 1 1    2    0   16 o   72.557   1.6717   52.838   2.4166   49.238   3.3973   56.525   3.4382   70.040   2.4317   75.075   2.2946 0.000000 0.000000 
1 1 1    2    0   17 o  408.593   3.5654  1669.87   27.436  1673.93   47.627  1667.86   33.564  408.907   5.8263  408.280   4.1114 0.000000 0.000000 
1 1 1    2    0   18 o  108.590   1.6144  118.122   3.5010  113.867   4.9520  122.375   4.9503  106.628   2.3245  110.551   2.2410 0.000000 0.000000 
1 1 1    2    0   19 o  218.465   1.8634  477.466   8.1385  481.757   11.598  473.304   11.423  219.432   2.6437  217.499   2.6268 0.000000 0.000000 
1 1 1    2    0   20 o  363.776   3.7940  1324.66   27.590  1321.73   39.012  1327.58   39.024  363.374   5.3706  364.178   5.3605 0.000000 0.000000 
1 1 1    2    0   21 o  348.196   3.1862  1208.04   20.806  1198.22   25.308  1228.52   36.544  346.067   3.6574  350.325   5.2184 0.000000 0.000000 
1 1 1    2    0   22 o  322.000   3.0107  1047.41   18.506  1071.67   23.122  1004.18   30.868  327.277   3.5335  316.723   4.8756 0.000000 0.000000 
1 1 1    2    0   23 o  148.188   2.0042  219.818   5.9343  215.208   8.3268  224.577   8.4596  146.607   2.8422  149.769   2.8265 0.000000 0.000000 
1 1 1    2    0   24 o  342.090   3.2164  1165.68   20.694  1154.92   25.237  1187.75   36.157  339.742   3.7151  344.438   5.2515 0.000000 0.000000 
1 1 1    2    0   25 o  313.518   2.4883  983.479   15.595  986.041   22.273  981.015   21.844  313.917   3.5486  313.119   3.4891 0.000000 0.000000 
1 1 1    2    0   26 o  146.388   2.5504  215.394   6.9913  212.910   12.200  216.608   8.5310  145.702   4.1944  147.075   2.9027 0.000000 0.000000 
1 1 1    2    0   27 o  350.661   3.2976  1237.82   21.898  1210.00   37.343  1252.40   27.035  347.571   5.3748  353.750   3.8222 0.000000 0.000000 
1 1 1    2    0   28 o  168.666   2.0946  284.767   7.0588  287.270   10.122  282.398   9.8493  169.386   2.9899  167.945   2.9343 0.000000 0.000000 
1 1 1    2    0   29 o  158.570   2.0363  251.486   6.4416  256.404   9.4335  247.190   8.8172  160.017   2.9499  157.123   2.8078 0.000000 0.000000 
1 1 1    2    0   30 o  216.747   2.1444  468.591   9.2599  489.891   13.788  451.091   12.498  221.214   3.1179  212.281   2.9449 0.000000 0.000000 
1 1 1    2    0   31 o  151.233   2.0643  228.895   6.2359  235.797   8.9761  222.456   8.6698  153.437   2.9274  149.029   2.9112 0.000000 0.000000 
1 1 1    2    0   32 o   93.358   3.2055   90.907   5.4852   96.394   6.7047   79.800   9.5387   97.962   3.4313   88.753   5.4154 0.000000 0.000000 
1 1 1    2    0   33 o   82.667   2.7242   68.783   4.4801   72.130   6.4533   65.668   6.2247   84.623   3.8298   80.711   3.8752 0.000000 0.000000 
1 1 1    2    0   34 o   50.742   4.0076   26.771   3.9783   26.305   5.6376   27.234   5.6149   50.262   5.7363   51.222   5.5980 0.000000 0.000000 
1 1 1    2    0   35 o   94.038   2.5425   88.443   4.7514   95.121   7.0740   82.953   6.4135   97.261   3.6478   90.815   3.5428 0.000000 0.000000 
1 1 1    2    0   36 o   59.229   4.3061   36.613   4.7568   33.210   8.2869   38.285   5.8092   57.211   7.1503   61.247   4.8004 0.000000 0.000000 
1 1 1    2    0   37 o   97.645   2.5799   95.890   5.0060   95.977   7.3894   95.816   6.8057   97.663   3.7956   97.627   3.4954 0.000000 0.000000 
1 1 1    2    0   38 o   94.676   3.2059   88.953   5.8100   85.128   7.2141   96.012   9.8012   91.919   3.9398   97.432   5.0586 0.000000 0.000000 
1 1 1    2    0   39 o   14.476   6.5974  -0.3192   4.4412  -3.5899   6.3230   2.8656   6.2394   12.197   8.3870   16.755   10.186 0.000000 0.000000 
1 1 1    2    0   40 o  159.933   2.2949  256.403   7.3273  241.613   10.232  271.973   10.498  155.187   3.3000  164.678   3.1901 0.000000 0.000000 
1 1 1    2    0   41 o   10.958   5.4762  -6.5678   4.5262  -7.7972   6.4043  -5.3409   6.3979   10.473   7.4828   11.442   7.9976 0.000000 0.000000 
1 1 1    2    0   42 o   14.330   6.6261  -0.1883   4.5176   0.3764   6.4108  -0.7454   6.3670   14.750   9.5435   13.909   9.1947 0.000000 0.000000 
1 1 1    2    0   43 o   43.960   6.1589   21.675   4.8055   19.968   6.7867   23.391   6.8053   41.554   9.3778   46.366   7.9865 0.000000 0.000000 
1 1 1    2    0   44 o   16.110   7.0378   2.3798   4.3434   2.1848   5.9405   2.6038   6.3666   15.722   9.7453   16.498   10.156 0.000000 0.000000 
1 1 1    2    0   45 o   13.707   6.3038  -3.4270   4.5334 -11.4102   6.4738   4.2547   6.3503   9.3735   6.8211   18.041   10.603 0.000000 0.000000 
1 1 1    2    0   46 o   20.200   7.7586   5.1417   5.2722   10.152   6.6406  -3.4016   8.6713   25.698   11.842   14.701   10.028 0.000000 0.000000 
1 1 1    2    0   47 o   39.838   6.7403   19.132   4.6794   25.436   6.7595   13.331   6.4844   48.797   7.2239   30.879   11.382 0.000000 0.000000 
1 1 1    2    0   48 o   14.250   6.3895  -0.0195   4.2365  -5.6342   6.4134   4.3273   5.6430   11.119   7.8388   17.382   10.092 0.000000 0.000000 
1 1 1    2    0   49 o   14.872   6.6831   0.8289   4.4016  -2.5819   6.2474   4.1907   6.2023   12.309   8.4291   17.435   10.373 0.000000 0.000000 
1 1 1    2    0   50 o   11.098   5.5031  -4.7218   4.2884  -2.6064   6.1681  -6.7010   5.9663   12.129   8.3244   10.068   7.2000 0.000000 0.000000 
1 1 1    2    0   51 o   15.783   6.9136   2.1894   4.3781   5.6329   6.4257  -0.7941   5.9812   18.698   10.808   12.869   8.6239 0.000000 0.000000 
1 1 1    2    0   52 o   17.611   7.7507   0.6762   5.2444   10.636   9.3061  -3.9589   6.3486   23.744   13.273   11.479   8.0070 0.000000 0.000000 
1 1 1    2    0   53 o   15.122   7.3197  -1.9953   6.6678   1.9507   9.5631  -5.7286   9.3017   16.869   11.195   13.375   9.4325 0.000000 0.000000 
1 1 1    2    0   54 o   17.978   11.583   4.3204   9.2980   4.3204   9.2980   4.3204   9.2980   17.978   11.583   17.978   11.583 0.000000 0.000000 
1 1 1    2    0   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    0 o  303.340   2.1256  920.341   12.890  932.376   18.454  908.875   18.013  305.276   3.0231  301.405   2.9889 0.000000 0.000000 
1 1 1    2    1    1 o  203.481   1.0811  414.084   4.2657  414.084   6.9417  414.084   5.4071  203.479   1.7058  203.484   1.3286 -0.4516602E-02 2.162149 
1 1 1    2    1    2 o  472.659   2.2980  2233.64   21.714  2275.55   31.267  2194.60   30.178  476.937   3.2779  468.380   3.2216 8.557159 4.595968 
1 1 1    2    1    3 o  411.023   2.0081  1689.40   16.504  1669.39   23.067  1710.38   23.624  408.531   2.8232  413.514   2.8565 -4.983215 4.016237 
1 1 1    2    1    4 o  200.452   1.0497  401.824   4.2083  400.665   5.9278  403.002   5.9753  200.160   1.4808  200.743   1.4883 -0.5829773 2.099454 
1 1 1    2    1    5 o  231.455   1.1891  535.616   5.5035  542.649   7.8734  528.897   7.6959  232.941   1.6900  229.970   1.6732 2.970398 2.378212 
1 1 1    2    1    6 o  452.200   2.2077  2045.24   19.966  2040.83   28.177  2049.69   28.297  451.710   3.1189  452.689   3.1255 -0.9790039 4.415426 
1 1 1    2    1    7 o  310.593   1.7951  964.143   11.145  983.725   16.084  946.057   15.457  313.625   2.5642  307.562   2.5128 6.062408 3.590183 
1 1 1    2    1    8 o  691.681   3.3468  4784.66   46.287  4853.11   66.370  4719.84   64.585  696.494   4.7645  686.868   4.7014 9.626099 6.693611 
1 1 1    2    1    9 o  307.043   1.6698  944.578   10.182  957.965   13.668  927.885   15.263  309.494   2.2081  304.592   2.5054 4.902374 3.339563 
1 1 1    2    1   10 o  331.081   2.0388  1097.82   12.754  1092.04   21.972  1100.77   15.662  330.409   3.3249  331.752   2.3605 -1.342926 4.077635 
1 1 1    2    1   11 o  294.284   1.6301  863.898   9.4640  879.995   14.704  852.513   12.366  296.614   2.4786  291.954   2.1178 4.659607 3.260147 
1 1 1    2    1   12 o  279.499   1.4522  781.263   8.1174  775.068   11.394  787.647   11.567  278.374   2.0466  280.624   2.0610 -2.249542 2.904487 
1 1 1    2    1   13 o  454.938   2.2472  2070.69   20.446  2076.86   29.016  2064.61   28.816  455.610   3.1843  454.266   3.1717 1.344391 4.494351 
1 1 1    2    1   14 o  289.956   1.5130  840.810   8.7726  848.344   12.532  833.571   12.284  291.229   2.1516  288.683   2.1276 2.546112 3.025905 
1 1 1    2    1   15 o  162.272   1.1476  264.450   3.6972  253.327   5.5073  273.575   4.9884  159.152   1.7302  165.393   1.5081 -6.240646 2.295178 
1 1 1    2    1   16 o   94.888   1.0604   90.038   2.0124   90.720   2.8625   89.373   2.8296   95.243   1.5027   94.533   1.4966 0.7096329 2.120878 
1 1 1    2    1   17 o  194.340   1.2812  378.906   4.9513  365.529   7.3343  390.108   6.7115  191.178   1.9182  197.503   1.6991 -6.325317 2.562493 
1 1 1    2    1   18 o  553.506   2.9515  3058.28   32.241  3023.87   42.182  3106.64   50.000  549.790   3.8362  557.223   4.4865 -7.433228 5.903013 
1 1 1    2    1   19 o  594.046   3.1594  3525.88   37.084  3500.27   48.716  3561.17   57.185  591.506   4.1179  596.586   4.7927 -5.079285 6.318808 
1 1 1    2    1   20 o  305.757   2.1494  934.251   12.856  939.087   20.457  931.095   16.528  306.403   3.3382  305.111   2.7085 1.292358 4.298753 
1 1 1    2    1   21 o  519.225   2.5903  2696.79   26.899  2686.11   37.897  2707.64   38.186  518.189   3.6567  520.261   3.6699 -2.072449 5.180663 
1 1 1    2    1   22 o   18.230   5.0201   1.9884   2.6446   1.3620   3.8546   2.5455   3.6352   17.653   7.1077   18.806   7.0913 -1.153120 10.04018 
1 1 1    2    1   23 o  398.168   2.6864  1575.57   20.778  1543.04   26.280  1629.82   33.934  392.743   3.3457  403.594   4.2040 -10.85110 5.372815 
1 1 1    2    1   24 o  210.771   1.4659  444.263   6.1789  448.527   8.7981  440.113   8.6797  211.769   2.0773  209.774   2.0688 1.995636 2.931754 
1 1 1    2    1   25 o  357.134   2.0729  1276.88   14.678  1283.83   19.547  1267.89   22.227  358.257   2.7281  356.011   3.1216 2.245697 4.145736 
1 1 1    2    1   26 o   31.474   5.0004   10.344   3.0742   10.834   4.2883   9.8265   4.4093   32.257   6.8535   30.691   7.2832 1.566095 10.00078 
1 1 1    2    1   27 o  158.387   1.5758  250.923   4.9489  251.082   7.5070  250.801   6.5815  158.428   2.3692  158.346   2.0782 0.8244324E-01 3.151532 
1 1 1    2    1   28 o   60.064   2.8038   36.532   3.3190   33.204   5.0030   39.148   4.4357   57.586   4.3439   62.541   3.5462 -4.955219 5.607565 
1 1 1    2    1   29 o  136.813   1.9107  187.639   5.1423  189.265   6.7083  185.321   8.0075  137.541   2.4387  136.085   2.9421 1.455521 3.821365 
1 1 1    2    1   30 f  185.341   1.8092  340.700   6.1958  351.678   11.238  335.905   7.4264  187.444   2.9977  183.239   2.0264 4.205627 3.618392 
1 1 1    2    1   31 f   93.741   1.9111   87.390   3.5468   91.722   5.4704   84.249   4.6588   95.728   2.8573   91.754   2.5387 3.973816 3.822189 
1 1 1    2    1   32 o  106.311   2.0316  113.050   4.0021  112.890   4.8230  113.405   7.1714  106.213   2.2705  106.410   3.3697 -0.1976318 4.063214 
1 1 1    2    1   33 o   60.040   2.4103   36.135   2.8908   38.309   4.0977   33.982   4.0787   61.842   3.3131   58.238   3.5017 3.603516 4.820655 
1 1 1    2    1   34 o   79.515   1.9682   63.359   3.1180   70.698   4.4576   56.328   4.3629   84.032   2.6523   74.998   2.9087 9.034325 3.936385 
1 1 1    2    1   35 o  101.336   1.7078  102.804   3.4610  104.460   4.9136  101.173   4.8757  102.146   2.4052  100.525   2.4251 1.621170 3.415561 
1 1 1    2    1   36 o   75.085   2.2561   56.374   3.3746   57.812   5.0274   55.194   4.5528   75.949   3.3097   74.222   3.0670 1.727348 4.512284 
1 1 1    2    1   37 o   59.797   2.5898   35.870   3.0970   36.523   4.4021   35.230   4.3580   60.337   3.6479   59.258   3.6771 1.079128 5.179625 
1 1 1    2    1   38 o   14.320   4.7990  -6.5990   3.4111  -8.5835   4.2155  -2.8350   5.8055   11.154   5.4836   17.486   7.8773 -6.332561 9.598061 
1 1 1    2    1   39 o   37.852   4.8476   15.788   3.4314   10.195   5.2003   20.102   4.5668   31.050   8.2369   44.653   5.1136 -13.60350 9.695105 
1 1 1    2    1   40 o   58.537   3.1414   34.268   3.6507   36.349   5.5713   32.703   4.8328   60.066   4.6376   57.009   4.2386 3.057693 6.282818 
1 1 1    2    1   41 o   52.482   3.4970   27.375   3.6429   24.245   4.8136   31.571   5.5730   49.026   4.9093   55.937   4.9815 -6.911209 6.993999 
1 1 1    2    1   42 o   46.766   3.6483   22.132   3.4105   21.808   4.8810   22.441   4.7675   46.422   5.2573   47.111   5.0598 -0.6899490 7.296592 
1 1 1    2    1   43 o   42.449   3.9620   18.287   3.3621   19.078   4.8202   17.538   4.6919   43.347   5.5600   41.552   5.6459 1.795429 7.923972 
1 1 1    2    1   44 o   54.057   3.4833   29.863   3.7068   28.091   5.6714   31.184   4.8977   52.574   5.3937   55.541   4.4091 -2.966473 6.966544 
1 1 1    2    1   45 o   94.632   2.0540   90.347   3.8750   82.563   5.5038   97.998   5.4567   90.552   3.0390   98.712   2.7639 -8.160019 4.107917 
1 1 1    2    1   46 f   65.481   3.2778   43.598   4.0158   43.376   4.8811   44.062   7.0647   65.446   3.7291   65.515   5.3916 -0.6882477E-01 6.555582 
1 1 1    2    1   47 o   34.922   5.0627   13.648   3.4042   10.441   5.2860   15.921   4.4498   30.627   8.3867   39.217   5.6734 -8.589832 10.12546 
1 1 1    2    1   48 o   15.913   4.7450  -3.0056   3.2743 -13.3591   5.1895   3.8417   4.2203   11.191   5.5902   20.634   7.6687 -9.443206 9.489964 
1 1 1    2    1   49 o   24.933   5.8202   6.7928   3.3549   6.5120   4.5005   7.1440   5.0331   24.402   7.9978   25.464   8.4578 -1.062349 11.64045 
1 1 1    2    1   50 o   23.480   5.3584   5.4716   3.1975   9.8634   4.5767   1.2840   4.4691   29.251   7.7125   17.708   7.4410 11.54279 10.71684 
1 1 1    2    1   51 o   37.172   4.8745   15.745   3.5027   13.145   5.1025   18.061   4.8168   33.452   7.7687   40.891   5.8898 -7.438747 9.749007 
1 1 1    2    1   52 o   26.025   5.5558   7.1927   3.7642   0.3740   5.2753   14.266   5.3730   17.635   7.7545   34.416   7.9585 -16.78168 11.11166 
1 1 1    2    1   53 o   24.274   6.4601   7.3004   4.7093   10.256   5.4505  -1.4055   9.3540   28.109   8.7607   20.438   9.4964 7.671480 12.92017 
1 1 1    2    1   54 o   26.565   7.6639   9.5890   6.4219   10.918   9.3977   8.4250   8.7959   27.521   11.091   25.610   10.580 1.911522 15.32779 
1 1 1    2    1   55 o   19.778   9.3179   0.0000   0.0000  ?   ?   -1.9269   9.6642  ?   ?    19.778   9.3179      ?      ? 
1 1 1    2    2    0 o  215.343   1.9397  458.634   7.7175  478.038   14.021  450.201   9.2436  218.550   3.2094  212.137   2.1792 0.000000 0.000000 
1 1 1    2    2    1 f  148.024   0.8444  218.290   2.4234  222.476   3.9640  215.792   3.0624  149.152   1.3288  146.896   1.0424 2.255600 1.688891 
1 1 1    2    2    2 o  367.803   1.8053  1349.99   13.256  1304.38   18.108  1402.66   19.459  361.125   2.5072  374.481   2.5982 -13.35529 3.610624 
1 1 1    2    2    3 o  311.784   1.5468  971.494   9.6402  993.339   13.916  951.340   13.367  315.150   2.2079  308.417   2.1670 6.733429 3.093664 
1 1 1    2    2    4 o  686.184   3.3140  4710.94   45.479  4732.93   64.615  4689.36   64.022  687.770   4.6975  684.598   4.6759 3.171387 6.627956 
1 1 1    2    2    5 o  590.165   2.8587  3481.86   33.725  3553.87   48.650  3415.24   46.793  596.033   4.0811  584.296   4.0042 11.73639 5.717437 
1 1 1    2    2    6 o  307.406   1.5366  945.070   9.4473  946.175   13.379  943.972   13.342  307.585   2.1748  307.227   2.1714 0.3581848 3.073247 
1 1 1    2    2    7 o  254.938   1.5084  649.989   7.6908  648.612   10.886  651.362   10.867  254.668   2.1373  255.207   2.1291 -0.5394135 3.016766 
1 1 1    2    2    8 o  108.463   0.9046  117.650   1.9623  116.382   2.7746  118.918   2.7756  107.879   1.2860  109.048   1.2726 -1.168884 1.809228 
1 1 1    2    2    9 o  428.018   2.2739  1834.77   19.305  1851.20   25.765  1813.73   29.150  430.213   2.9945  425.823   3.4227 4.389465 4.547760 
1 1 1    2    2   10 f  312.710   1.9321  980.844   11.450  969.419   19.572  986.789   14.118  311.310   3.1434  314.109   2.2473 -2.798584 3.864143 
1 1 1    2    2   11 o  434.986   2.3192  1896.52   20.025  1862.34   30.081  1923.72   26.834  431.449   3.4861  438.523   3.0596 -7.074890 4.638330 
1 1 1    2    2   12 o  180.679   1.0632  326.234   3.8398  333.313   5.5470  319.721   5.3207  182.559   1.5192  178.798   1.4879 3.760437 2.126484 
1 1 1    2    2   13 o  102.807   1.1022  105.628   2.2642  107.406   3.2852  104.020   3.1248  103.630   1.5851  101.984   1.5320 1.646149 2.204417 
1 1 1    2    2   14 o  107.403   0.9701  115.285   2.0831  118.573   2.9940  112.200   2.9001  108.886   1.3748  105.920   1.3690 2.966354 1.940181 
1 1 1    2    2   15 o   43.781   1.5959   19.142   1.3938   17.299   1.9322   21.141   2.0125   41.588   2.3230   45.974   2.1888 -4.386383 3.191742 
1 1 1    2    2   16 o  324.985   1.6815  1056.35   10.929  1058.02   15.506  1054.71   15.406  325.239   2.3839  324.730   2.3722 0.5092163 3.363024 
1 1 1    2    2   17 f  338.969   1.8905  1149.05   12.682  1150.59   19.396  1147.90   16.762  339.162   2.8594  338.776   2.4739 0.3862000 3.780986 
1 1 1    2    2   18 o  259.255   1.7714  669.747   8.6096  665.140   10.468  679.379   15.137  257.889   2.0295  260.620   2.9040 -2.731018 3.542890 
1 1 1    2    2   19 o  133.176   1.4232  178.450   3.6015  180.884   4.4623  173.902   6.0996  134.489   1.6590  131.863   2.3128 2.625198 2.846322 
1 1 1    2    2   20 f  426.987   2.5056  1823.66   21.396  1832.28   30.424  1815.22   30.096  427.985   3.5544  425.989   3.5325 1.996307 5.011219 
1 1 1    2    2   21 o  575.868   3.4911  3322.75   37.965  3304.71   65.466  3331.90   46.601  574.629   5.6964  577.106   4.0375 -2.477356 6.982134 
1 1 1    2    2   22 f  257.672   1.5223  663.822   7.8435  653.782   10.959  674.367   11.231  255.675   2.1431  259.668   2.1626 -3.993408 3.044611 
1 1 1    2    2   23 o  157.257   1.7307  245.836   5.1453  242.789   6.2993  251.943   8.9187  155.806   2.0215  158.707   2.8098 -2.900314 3.461444 
1 1 1    2    2   24 o  105.350   1.8490  110.768   3.8567  112.696   5.9110  109.338   5.0891  106.145   2.7844  104.554   2.4337 1.590446 3.698089 
1 1 1    2    2   25 o  395.365   2.0807  1563.61   16.453  1556.62   23.227  1570.66   23.309  394.477   2.9440  396.253   2.9412 -1.775604 4.161427 
1 1 1    2    2   26 f  185.359   1.4657  343.573   5.4330  348.607   7.7630  338.740   7.6062  186.690   2.0791  184.029   2.0666 2.660767 2.931463 
1 1 1    2    2   27 o  122.441   1.7298  150.714   4.1852  144.885   6.3660  155.152   5.5542  120.342   2.6450  124.541   2.2299 -4.198997 3.459509 
1 1 1    2    2   28 o  148.591   1.5765  220.822   4.6494  220.497   6.2021  221.238   7.0249  148.469   2.0887  148.712   2.3619 -0.2431183 3.152975 
1 1 1    2    2   29 o  285.024   1.8094  813.993   10.234  822.533   13.685  803.158   15.415  286.732   2.3863  283.315   2.7204 3.416718 3.618716 
1 1 1    2    2   30 f   57.773   2.7464   34.039   3.1119   29.352   4.6744   37.771   4.1704   54.125   4.3181   61.421   3.3949 -7.295891 5.492896 
1 1 1    2    2   31 o   99.695   1.8596   99.975   3.6587   96.181   5.5940  102.811   4.8365   98.027   2.8533  101.363   2.3857 -3.336044 3.719280 
1 1 1    2    2   32 o  340.779   1.8956  1162.22   12.918  1148.15   18.099  1176.83   18.443  338.678   2.6720  342.880   2.6894 -4.202515 3.791131 
1 1 1    2    2   33 o   99.789   1.8741   99.349   3.7079   97.209   4.9065  102.200   5.6619   98.547   2.4894  101.032   2.8020 -2.485458 3.748145 
1 1 1    2    2   34 o  258.032   1.6052  666.255   8.2825  674.252   11.838  658.586   11.593  259.547   2.2804  256.516   2.2597 3.031036 3.210353 
1 1 1    2    2   35 o  112.278   1.6289  126.174   3.6561  120.935   5.1323  131.571   5.2096  109.910   2.3348  114.645   2.2720 -4.734840 3.257818 
1 1 1    2    2   36 o   88.682   1.8821   78.795   3.3364   80.187   4.6691   77.343   4.7693   89.485   2.6089   87.878   2.7136 1.606293 3.764285 
1 1 1    2    2   37 o   19.831   5.4244   2.5378   3.0452   2.0727   4.0740   3.1267   4.5840   18.795   7.3979   20.867   7.9352 -2.072556 10.84885 
1 1 1    2    2   38 o   51.075   3.0916   26.217   3.1493   23.684   4.3981   28.882   4.5117   48.534   4.5310   53.616   4.2074 -5.082310 6.183156 
1 1 1    2    2   39 o   88.762   2.6238   81.512   4.2650   73.021   7.5661   85.467   5.1635   85.189   4.4407   92.335   2.7961 -7.145966 5.247673 
1 1 1    2    2   40 o   20.540   5.5622   2.9823   3.1978   2.4626   4.6173   3.4614   4.4332   20.057   7.8818   21.023   7.8504 -0.9656200 11.12438 
1 1 1    2    2   41 o  110.626   2.0141  121.849   4.4089  116.933   5.7773  128.704   6.8223  107.993   2.6749  113.258   3.0119 -5.265411 4.028176 
1 1 1    2    2   42 o   79.704   2.2807   63.802   3.6352   62.569   5.1044   65.072   5.1783   78.921   3.2338   80.486   3.2169 -1.564781 4.561369 
1 1 1    2    2   43 o  101.808   1.9608  103.995   3.9916  100.982   5.5786  107.155   5.7137  100.297   2.7810  103.320   2.7651 -3.022446 3.921679 
1 1 1    2    2   44 o   38.778   4.8188   16.477   3.5011   11.937   5.3428   19.894   4.6348   33.294   8.0915   44.262   5.2357 -10.96723 9.637672 
1 1 1    2    2   45 o   98.523   2.1508   97.866   4.2181   99.039   5.7153   96.464   6.2512   99.207   2.8805   97.838   3.1947 1.368248 4.301524 
1 1 1    2    2   46 o   25.220   5.0443   6.0079   3.1806  -0.0282   4.4859   12.109   4.5102   16.949   7.2992   33.492   6.9643 -16.54272 10.08864 
1 1 1    2    2   47 o   46.681   3.8202   22.991   3.4804   18.948   5.1864   26.303   4.6944   42.670   6.0774   50.691   4.6304 -8.021633 7.640329 
1 1 1    2    2   48 o   41.196   3.8664   17.677   3.1786   16.233   4.4614   19.164   4.5298   39.430   5.6573   42.962   5.2718 -3.532051 7.732868 
1 1 1    2    2   49 o   27.031   5.7613   8.2718   3.3547   8.3986   4.4483   8.1046   5.1084   27.251   7.7767   26.810   8.5025 0.4410820 11.52259 
1 1 1    2    2   50 o   25.757   5.1512   7.0947   3.1355   12.276   4.5058   2.2293   4.3661   32.977   7.0388   18.538   7.5229 14.43949 10.30235 
1 1 1    2    2   51 o   25.150   5.5647   7.3200   3.7121  -0.0785   6.0595   11.764   4.6965   18.550   8.2176   31.749   7.5055 -13.19827 11.12934 
1 1 1    2    2   52 o   31.521   5.8177   12.220   3.8116   8.8009   5.3705   15.690   5.4106   26.721   8.7368   36.321   7.6845 -9.599861 11.63538 
1 1 1    2    2   53 o   23.072   6.2425   5.8000   4.7291   9.9639   5.4767  -6.4045   9.3763   27.692   8.8059   18.452   8.8505 9.239510 12.48503 
1 1 1    2    2   54 o   35.016   7.6633   16.139   5.6091   11.764   6.7112   26.276   10.216   29.024   9.7665   41.009   11.812 -11.98544 15.32665 
1 1 1    2    2   55 o   17.849   8.6390   0.0000   0.0000  ?   ?   -6.8524   9.5204  ?   ?    17.849   8.6390      ?      ? 
1 1 1    2    3    0 o  155.181   1.2000  240.788   3.7221  245.778   5.3451  236.090   5.1863  156.742   1.7055  153.621   1.6885 0.000000 0.000000 
1 1 1    2    3    1 o  412.924   2.0152  1704.87   16.638  1730.61   23.870  1680.54   23.204  415.954   2.8693  409.893   2.8304 6.060455 4.030391 
1 1 1    2    3    2 o  370.565   1.8828  1371.13   13.461  1382.30   22.226  1364.66   16.917  371.746   2.9894  369.385   2.2899 2.360962 3.765644 
1 1 1    2    3    3 o  504.921   2.4529  2549.23   24.762  2511.90   34.497  2588.90   35.565  501.111   3.4420  508.731   3.4955 -7.619720 4.905708 
1 1 1    2    3    4 o  347.625   1.7159  1208.39   11.928  1196.53   16.703  1220.73   17.041  345.885   2.4145  349.365   2.4389 -3.480194 3.431888 
1 1 1    2    3    5 o  511.213   2.4858  2614.04   25.415  2619.11   36.028  2609.03   35.858  511.706   3.5204  510.721   3.5106 0.9848328 4.971631 
1 1 1    2    3    6 f  160.745   0.9863  258.139   3.1349  260.124   4.8190  256.684   4.1277  161.280   1.4940  160.211   1.2882 1.069290 1.972691 
1 1 1    2    3    7 o  203.688   1.3189  413.565   5.0807  410.796   6.2313  419.055   8.7753  202.677   1.5373  204.700   2.1435 -2.022873 2.637724 
1 1 1    2    3    8 o  177.205   0.9960  314.017   3.5297  315.526   5.0153  312.536   4.9685  177.627   1.4118  176.783   1.4052 0.8436432 1.991928 
1 1 1    2    3    9 o  248.490   1.3994  617.746   6.8908  619.130   9.1523  615.935   10.470  248.813   1.8392  248.167   2.1095 0.6459045 2.798707 
1 1 1    2    3   10 o  363.502   2.2200  1318.51   15.184  1331.27   26.474  1312.26   18.536  364.790   3.6287  362.214   2.5587 2.576141 4.440059 
1 1 1    2    3   11 o  146.117   1.1050  213.564   3.2285  209.677   4.5804  217.403   4.5513  144.795   1.5817  147.439   1.5435 -2.643814 2.209987 
1 1 1    2    3   12 o  179.246   1.0568  321.239   3.7881  315.640   5.3055  327.061   5.4105  177.653   1.4932  180.839   1.4959 -3.185486 2.113664 
1 1 1    2    3   13 o  370.237   1.8623  1371.16   13.789  1378.72   19.620  1363.78   19.384  371.245   2.6425  369.230   2.6249 2.015106 3.724595 
1 1 1    2    3   14 o  181.366   1.1923  329.462   4.2865  332.675   5.7096  325.312   6.4889  182.383   1.5653  180.350   1.7990 2.033005 2.384615 
1 1 1    2    3   15 o  262.115   1.4109  687.115   7.3959  691.500   10.521  682.830   10.399  262.942   2.0006  261.288   1.9900 1.653412 2.821768 
1 1 1    2    3   16 o  265.204   1.5480  704.320   8.1372  710.148   10.833  696.774   12.327  266.467   2.0327  263.940   2.3352 2.526978 3.095954 
1 1 1    2    3   17 o  432.509   2.1690  1870.68   18.759  1847.40   26.231  1895.05   26.837  429.756   3.0519  435.262   3.0829 -5.506256 4.337977 
1 1 1    2    3   18 o  274.406   1.8229  758.334   9.5411  770.884   11.882  735.554   16.009  277.631   2.1399  271.180   2.9516 6.451019 3.645723 
1 1 1    2    3   19 o  418.057   2.2892  1749.42   18.965  1757.56   25.205  1738.81   28.792  419.186   3.0064  416.929   3.4529 2.257111 4.578342 
1 1 1    2    3   20 o  539.518   2.6774  2911.41   28.888  2884.40   40.503  2939.38   41.212  536.972   3.7715  542.065   3.8014 -5.092407 5.354862 
1 1 1    2    3   21 f  370.654   2.5071  1369.94   18.111  1393.44   29.204  1355.26   23.087  373.215   3.9125  368.092   3.1360 5.122101 5.014212 
1 1 1    2    3   22 o  182.068   1.4596  331.869   5.2476  333.709   6.9044  329.352   8.0746  182.668   1.8899  181.467   2.2248 1.200180 2.919143 
1 1 1    2    3   23 o  351.894   1.8924  1237.98   13.313  1258.02   19.168  1219.30   18.503  354.643   2.7025  349.144   2.6498 5.499420 3.784852 
1 1 1    2    3   24 o  250.859   1.6832  630.739   8.3757  640.166   11.198  618.769   12.619  252.994   2.2131  248.724   2.5367 4.270386 3.366396 
1 1 1    2    3   25 o  187.944   1.4657  353.293   5.5089  352.957   7.8439  353.620   7.7388  187.856   2.0877  188.033   2.0578 -0.1766968 2.931436 
1 1 1    2    3   26 o  208.210   2.0617   0.0000   0.0000  ?   ?   433.611   8.5855  ?   ?   208.210   2.0617      ?      ? 
1 1 1    2    3   27 o  139.039   1.5109  193.264   4.2004  198.143   6.0290  188.662   5.8552  140.743   2.1418  137.335   2.1317 3.408401 3.021892 
1 1 1    2    3   28 o   69.650   2.4933   49.205   3.3988   52.204   4.4559   45.033   5.2559   72.229   3.0846   67.071   3.9182 5.158203 4.986642 
1 1 1    2    3   29 o  116.042   1.6003  134.696   3.7119  141.132   5.2886  128.448   5.2111  118.774   2.2263  113.310   2.2995 5.464706 3.200665 
1 1 1    2    3   30 o  171.783   1.7978  292.769   5.7450  302.142   10.292  288.527   6.9241  173.742   2.9619  169.824   2.0386 3.918716 3.595633 
1 1 1    2    3   31 o  112.318   1.9657  125.340   4.1780  129.099   7.2355  123.459   5.1174  113.557   3.1858  111.079   2.3035 2.478035 3.931362 
1 1 1    2    3   32 o  192.664   1.4612  371.266   5.6292  378.497   8.0668  364.403   7.8591  194.492   2.0738  190.837   2.0591 3.654541 2.922440 
1 1 1    2    3   33 o   32.322   4.6199   10.172   2.9674   4.9587   3.8558   17.744   4.6471   22.620   7.4028   42.023   5.5292 -19.40261 9.239785 
1 1 1    2    3   34 o  183.992   1.4769  338.776   5.4344  340.589   7.7261  337.000   7.6453  184.480   2.0940  183.505   2.0831 0.9739838 2.953705 
1 1 1    2    3   35 o   50.992   3.2960   26.378   3.3243   28.520   4.5046   23.816   4.9262   53.308   4.2251   48.677   5.0601 4.631638 6.592093 
1 1 1    2    3   36 o  114.831   1.6601  131.996   3.8121  131.087   5.3432  132.939   5.4403  114.429   2.3347  115.233   2.3606 -0.8043213 3.320107 
1 1 1    2    3   37 o   49.504   4.4245   24.848   3.7244   24.946   4.2699   24.538   7.6149   49.833   4.2842   49.175   7.7427 0.6582451 8.848920 
1 1 1    2    3   38 o   56.984   2.7678   32.625   3.1507   30.723   4.4458   34.544   4.4657   55.309   4.0191   58.660   3.8064 -3.351429 5.535511 
1 1 1    2    3   39 o   90.409   2.5514   83.376   4.3286   78.224   7.4384   86.015   5.3227   88.196   4.2170   92.623   2.8733 -4.427139 5.102806 
1 1 1    2    3   40 o   16.864   5.1181  -1.0210   3.3167  -5.5695   5.2381   2.0229   4.2850   14.694   6.9045   19.034   7.5570 -4.339794 10.23616 
1 1 1    2    3   41 o   92.705   2.0598   86.265   3.8171   84.176   5.4384   88.292   5.3589   91.593   2.9688   93.818   2.8560 -2.224335 4.119537 
1 1 1    2    3   42 o   75.585   2.6513   57.272   3.9727   55.961   5.2531   59.024   6.0718   74.605   3.5206   76.564   3.9652 -1.958939 5.302604 
1 1 1    2    3   43 o   76.274   2.3214   58.224   3.5286   51.752   4.8290   65.640   5.1687   71.736   3.3658   80.813   3.1980 -9.076523 4.642832 
1 1 1    2    3   44 o   59.190   2.9348   35.331   3.4587   40.089   4.9988   30.961   4.7905   63.033   3.9652   55.347   4.3276 7.686005 5.869544 
1 1 1    2    3   45 o   78.462   3.4375   58.913   4.5434   55.917   5.1252   69.905   9.8177   74.437   3.4426   82.486   5.9511 -8.049232 6.875091 
1 1 1    2    3   46 o   66.039   2.6713   44.242   3.5086   38.446   4.9035   50.322   5.0224   61.554   3.9831   70.524   3.5607 -8.970901 5.342677 
1 1 1    2    3   47 o   35.436   5.4345   12.491   3.6268   19.553   6.3165   9.0170   4.4298   42.270   7.7616   28.603   7.6089 13.66729 10.86909 
1 1 1    2    3   48 o   50.113   3.5379   26.216   3.4782   24.581   5.3669   27.400   4.5672   48.571   5.5247   51.656   4.4208 -3.084454 7.075771 
1 1 1    2    3   49 o   20.496   5.4784   3.6372   3.1175   4.8243   4.3759   2.4137   4.4424   21.962   7.8504   19.031   7.6436 2.931076 10.95686 
1 1 1    2    3   50 f   28.392   5.5319   8.5465   3.4142   14.461   5.3601   4.5088   4.4288   35.435   7.7752   21.350   7.8711 14.08551 11.06383 
1 1 1    2    3   51 o   15.414   4.9721  -1.9371   3.4136  -3.4488   5.1957  -0.7890   4.5281   15.065   7.0298   15.763   7.0335 -0.6980495 9.944254 
1 1 1    2    3   52 f   42.191   5.2223   20.953   4.2200   23.084   5.6688   18.306   6.3201   45.692   6.2033   38.690   8.4030 7.001675 10.44467 
1 1 1    2    3   53 o   18.390   6.0291  -1.1941   4.7804  -0.5296   5.5231  -3.1785   9.5444   16.972   7.6626   19.807   9.3106 -2.834261 12.05825 
1 1 1    2    3   54 o   26.908   7.4547   7.7647   6.7409   18.704   9.6143  -2.8130   9.4539   34.140   11.690   19.676   9.2543 14.46375 14.90935 
1 1 1    2    3   55 o   26.999   11.098   0.0000   0.0000  ?   ?    11.671   9.6242  ?   ?    26.999   11.098      ?      ? 
1 1 1    2    4    0 o  201.779   1.4791  407.303   5.9676  408.123   8.4478  406.486   8.4312  201.982   2.0917  201.577   2.0918 0.000000 0.000000 
1 1 1    2    4    1 o  463.326   2.2541  2145.36   20.873  2196.35   30.207  2098.77   28.877  468.588   3.2232  458.064   3.1520 10.52429 4.508236 
1 1 1    2    4    2 o  532.287   2.6664  2832.18   27.476  2842.77   44.945  2825.85   34.719  533.058   4.2157  531.517   3.2660 1.541382 5.332841 
1 1 1    2    4    3 o  136.348   0.8823  186.766   2.3748  191.550   3.1388  180.360   3.6317  138.400   1.1340  134.295   1.3521 4.104218 1.764678 
1 1 1    2    4    4 o  510.476   2.4831  2606.54   25.352  2604.51   35.841  2608.57   35.865  510.277   3.5119  510.675   3.5115 -0.3980713 4.966281 
1 1 1    2    4    5 o  601.911   3.1501  3618.62   37.456  3588.10   49.163  3660.84   57.827  598.909   4.1044  604.914   4.7797 -6.004822 6.300169 
1 1 1    2    4    6 o  515.330   3.2315  2655.21   32.645  2649.28   42.152  2664.09   51.601  514.632   4.0954  516.029   4.9999 -1.396973 6.463007 
1 1 1    2    4    7 o  567.071   2.9783  3211.04   33.355  3181.05   43.739  3252.72   51.563  563.928   3.8780  570.216   4.5214 -6.287964 5.956678 
1 1 1    2    4    8 o  420.464   2.0708  1768.18   17.413  1773.90   24.718  1762.55   24.535  421.138   2.9346  419.789   2.9223 1.349365 4.141510 
1 1 1    2    4    9 o  407.106   2.1728  1657.92   17.515  1656.68   26.719  1658.85   23.193  406.966   3.2827  407.246   2.8475 -0.2804260 4.345647 
1 1 1    2    4   10 o  437.383   2.6442  1919.56   21.877  1896.66   37.533  1931.35   26.924  435.366   4.3106  439.399   3.0637 -4.033386 5.288423 
1 1 1    2    4   11 o   76.813   0.9365   58.945   1.4379   61.346   2.0715   56.712   1.9976   78.321   1.3224   75.305   1.3263 3.015831 1.872955 
1 1 1    2    4   12 o  217.767   1.3101  473.695   5.6231  477.860   8.7471  470.761   7.3409  218.579   2.0009  216.955   1.6918 1.623642 2.620263 
1 1 1    2    4   13 o  336.347   1.7127  1130.78   11.514  1154.61   16.640  1108.89   15.948  339.744   2.4489  332.951   2.3949 6.792969 3.425322 
1 1 1    2    4   14 o   48.530   1.5413   23.521   1.4834   23.282   1.9689   23.835   2.2559   48.246   2.0405   48.814   2.3107 -0.5680771 3.082634 
1 1 1    2    4   15 o  396.108   1.9940  1569.27   15.795  1584.49   22.556  1554.61   22.125  397.993   2.8338  394.224   2.8062 3.768890 3.988075 
1 1 1    2    4   16 o  252.437   1.4894  638.596   7.4660  626.379   11.192  648.391   10.021  250.255   2.2362  254.619   1.9679 -4.363800 2.978814 
1 1 1    2    4   17 o  275.961   1.6039  762.843   8.7870  771.764   11.771  751.615   13.206  277.789   2.1187  274.133   2.4087 3.655365 3.207896 
1 1 1    2    4   18 o  292.025   1.6944  854.198   9.8175  863.457   13.122  842.425   14.796  293.828   2.2329  290.221   2.5492 3.606140 3.388834 
1 1 1    2    4   19 o  488.130   2.4395  2382.40   23.808  2420.34   34.204  2346.74   33.161  491.897   3.4767  484.362   3.4231 7.534302 4.879066 
1 1 1    2    4   20 o  132.041   1.3616  172.355   3.5138  183.568   5.6780  165.396   4.4733  135.480   2.0955  128.602   1.7392 6.878021 2.723241 
1 1 1    2    4   21 o   20.320   4.6303   2.6188   2.4868   7.4927   3.7793  -1.1029   3.3025   26.856   6.9752   13.784   6.0915 13.07150 9.260629 
1 1 1    2    4   22 o  268.405   1.6876  719.852   8.9456  724.823   13.808  716.255   11.744  269.199   2.5646  267.610   2.1942 1.588776 3.375117 
1 1 1    2    4   23 o  465.671   2.3702  2169.10   22.073  2151.81   31.008  2186.87   31.428  463.790   3.3429  467.552   3.3609 -3.762482 4.740302 
1 1 1    2    4   24 o  223.106   1.7287  497.857   7.7136  497.076   10.872  498.648   10.945  222.930   2.4385  223.282   2.4510 -0.3521118 3.457427 
1 1 1    2    4   25 o  532.854   2.6803  2840.33   28.559  2807.44   39.961  2874.67   40.830  529.703   3.7720  536.005   3.8088 -6.302124 5.360513 
1 1 1    2    4   26 o  139.887   1.6177  195.795   4.4939  195.267   6.7654  196.213   6.0117  139.715   2.4211  140.058   2.1461 -0.3429413 3.235406 
1 1 1    2    4   27 o  162.702   1.5768  264.423   5.0843  262.041   6.7357  267.578   7.7513  161.855   2.0808  163.549   2.3697 -1.694336 3.153605 
1 1 1    2    4   28 o   91.887   2.3231   84.838   4.1819   86.251   5.4200   82.759   6.5740   92.843   2.9189   90.930   3.6149 1.913277 4.646211 
1 1 1    2    4   29 o  112.186   1.6342  125.908   3.6647  126.100   5.2737  125.728   5.0963  112.268   2.3487  112.104   2.2730 0.1640549 3.268483 
1 1 1    2    4   30 o  255.035   1.7099  650.657   8.6162  651.972   13.262  649.698   11.334  255.246   2.5980  254.825   2.2238 0.4210968 3.419793 
1 1 1    2    4   31 o  161.817   1.5837  262.775   5.0617  256.903   7.7512  267.141   6.6835  160.228   2.4188  163.406   2.0451 -3.177155 3.167476 
1 1 1    2    4   32 o  213.872   1.5036  457.703   6.4310  451.036   9.0745  464.430   9.1152  212.307   2.1371  215.437   2.1155 -3.130630 3.007101 
1 1 1    2    4   33 o   48.667   3.2190   24.325   3.0520   20.611   4.6500   27.135   4.0452   45.305   5.1319   52.030   3.8874 -6.724522 6.438040 
1 1 1    2    4   34 o  127.595   1.5483  162.664   3.9477  170.091   5.7296  155.952   5.4468  130.362   2.1976  124.827   2.1818 5.535088 3.096664 
1 1 1    2    4   35 o   84.452   2.0946   71.028   3.5004   74.240   5.4060   68.709   4.5934   86.077   3.1402   82.827   2.7729 3.250694 4.189229 
1 1 1    2    4   36 o  115.159   1.6610  132.773   3.8256  131.651   5.4093  133.895   5.4110  114.672   2.3586  115.647   2.3395 -0.9745941 3.322054 
1 1 1    2    4   37 o   40.601   3.8654   16.615   3.1314   16.735   4.2934   16.478   4.5772   40.768   5.2656   40.433   5.6602 0.3354721 7.730782 
1 1 1    2    4   38 o   74.590   2.2727   55.826   3.3884   54.131   4.8217   57.479   4.7626   73.466   3.2816   75.713   3.1451 -2.247307 4.545401 
1 1 1    2    4   39 o   67.273   2.5788   45.697   3.4504   42.008   5.0097   49.025   4.7590   64.658   3.8741   69.888   3.4047 -5.230186 5.157572 
1 1 1    2    4   40 o   83.481   2.4094   70.539   3.9507   66.672   6.1035   73.328   5.1829   81.461   3.7462   85.500   3.0309 -4.038994 4.818809 
1 1 1    2    4   41 o   72.477   2.4863   52.814   3.6022   51.650   5.1354   53.942   5.0542   71.683   3.5820   73.270   3.4490 -1.586632 4.972566 
1 1 1    2    4   42 o   79.377   2.5141   63.071   3.9590   61.188   5.2410   65.573   6.0418   78.028   3.3584   80.727   3.7422 -2.698586 5.028193 
1 1 1    2    4   43 o   78.932   2.4682   63.144   3.8440   59.583   5.8432   65.861   5.1038   76.912   3.7987   80.953   3.1523 -4.041351 4.936313 
1 1 1    2    4   44 o   56.241   3.0539   31.972   3.4334   30.626   4.8263   33.352   4.8854   55.033   4.3849   57.449   4.2519 -2.416340 6.107862 
1 1 1    2    4   45 o   56.265   3.6398   30.747   3.9341   27.066   4.8222   38.074   6.8029   51.578   4.6746   60.952   5.5805 -9.374138 7.279680 
1 1 1    2    4   46 o   55.018   3.0268   30.792   3.3297   31.738   4.7300   29.863   4.6882   55.866   4.2333   54.171   4.3273 1.695282 6.053611 
1 1 1    2    4   47 o   46.372   3.5949   22.326   3.3031   19.720   4.7940   24.682   4.5576   43.664   5.4897   49.081   4.6429 -5.417484 7.189826 
1 1 1    2    4   48 o   37.948   4.6872   15.453   3.3960   15.597   5.3893   15.359   4.3735   37.555   7.4398   38.342   5.7033 -0.7871933 9.374348 
1 1 1    2    4   49 o   16.570   4.8730  -0.7728   3.0579  -6.0409   4.4532   3.9275   4.2064   12.523   6.0292   20.617   7.6573 -8.094115 9.746057 
1 1 1    2    4   50 o   49.457   3.9099   25.889   3.8563   23.337   5.3284   28.697   5.5882   46.819   5.6905   52.095   5.3635 -5.276711 7.819778 
1 1 1    2    4   51 o   25.501   6.1291   7.5465   3.7477   6.5485   5.1751   8.6472   5.4344   24.115   8.5455   26.886   8.7886 -2.770882 12.25826 
1 1 1    2    4   52 o   20.540   6.0067   3.3251   3.9595   3.5335   5.0424   2.9898   6.3945   20.181   8.1277   20.899   8.8467 -0.7179585 12.01348 
1 1 1    2    4   53 o   42.805   6.6075   24.026   4.9304   24.176   5.6909   23.573   9.8723   46.378   6.1354   39.232   11.704 7.145588 13.21492 
1 1 1    2    4   54 o   24.725   6.8745   7.5097   5.5213   11.562   6.8164  -0.2226   9.4153   28.688   9.8418   20.762   9.6009 7.926607 13.74909 
1 1 1    2    4   55 o   19.497   9.1279   0.0000   0.0000  ?   ?   -0.5942   8.8697  ?   ?    19.497   9.1279      ?      ? 
1 1 1    2    5    0 o  242.928   1.7446  590.359   8.4742  588.819   11.970  591.906   11.999  242.610   2.4674  243.245   2.4670 0.000000 0.000000 
1 1 1    2    5    1 o  558.400   2.7066  3119.06   30.227  3130.70   42.919  3107.60   42.577  559.434   3.8359  557.367   3.8195 2.067383 5.413217 
1 1 1    2    5    2 o   74.951   0.7478   56.620   1.0868   54.318   1.7493   58.068   1.3869   73.700   1.1868   76.201   0.9100 -2.501656 1.495518 
1 1 1    2    5    3 o  438.395   2.4893  1921.99   21.822  1900.58   30.536  1944.33   31.197  435.901   3.5027  440.889   3.5380 -4.987885 4.978532 
1 1 1    2    5    4 o  853.892   5.3335  7258.33   88.570  7127.85  112.309  7472.98  144.047  843.903   6.6541  863.881   8.3372 -19.97839 10.66707 
1 1 1    2    5    5 o  154.734   0.9471  238.489   2.9001  233.182   3.8136  245.767   4.4660  152.701   1.2487  156.767   1.4244 -4.065887 1.894271 
1 1 1    2    5    6 o  663.049   3.7077  4398.39   49.166  4373.67   69.196  4423.59   69.871  661.168   5.2328  664.929   5.2541 -3.761047 7.415366 
1 1 1    2    5    7 o  501.535   2.4494  2515.86   24.568  2528.70   34.936  2503.30   34.557  502.801   3.4742  500.269   3.4538 2.531464 4.898853 
1 1 1    2    5    8 o  626.667   3.9328  3929.85   48.273  3930.81   76.431  3929.22   62.263  626.683   6.0981  626.650   4.9679 0.3338623E-01 7.865519 
1 1 1    2    5    9 o  516.425   2.5261  2667.89   26.090  2679.22   37.073  2656.78   36.723  517.510   3.5818  515.340   3.5630 2.170227 5.052170 
1 1 1    2    5   10 o  414.087   2.2147  1714.32   18.141  1722.22   27.816  1708.46   23.931  414.906   3.3521  413.268   2.8953 1.637878 4.429338 
1 1 1    2    5   11 o  275.796   1.4365  760.383   7.9207  746.109   11.028  775.590   11.383  273.124   2.0189  278.467   2.0439 -5.343109 2.872907 
1 1 1    2    5   12 o  197.165   1.2354  389.682   4.8084  383.193   7.3892  394.449   6.3326  195.736   1.8875  198.595   1.5944 -2.859192 2.470781 
1 1 1    2    5   13 o  359.095   1.9699  1289.83   14.001  1288.86   18.512  1291.14   21.401  358.946   2.5787  359.244   2.9786 -0.2977905 3.939803 
1 1 1    2    5   14 o  139.394   1.0043  194.343   2.7989  193.575   4.0083  195.074   3.9100  139.125   1.4406  139.663   1.3998 -0.5380402 2.008651 
1 1 1    2    5   15 o  175.773   1.2098  308.488   4.1965  305.929   5.4928  312.075   6.5039  174.900   1.5703  176.645   1.8410 -1.745087 2.419684 
1 1 1    2    5   16 o  231.135   1.4046  535.791   6.4521  520.020   9.6022  548.773   8.7119  228.024   2.1055  234.247   1.8595 -6.222763 2.809115 
1 1 1    2    5   17 o  342.765   1.9088  1175.65   12.972  1179.22   17.263  1171.01   19.661  343.368   2.5138  342.161   2.8730 1.207092 3.817515 
1 1 1    2    5   18 o  412.891   2.5596  1701.92   19.897  1695.23   24.309  1715.51   34.636  411.686   2.9524  414.096   4.1821 -2.409058 5.119255 
1 1 1    2    5   19 o   53.719   2.1169   27.860   2.2321   34.567   3.6007   23.675   2.8446   58.787   3.0625   48.652   2.9235 10.13472 4.233882 
1 1 1    2    5   20 o  267.518   1.5106  715.758   8.0820  712.481   11.454  719.008   11.406  266.908   2.1457  268.128   2.1269 -1.219971 3.021197 
1 1 1    2    5   21 o  348.980   1.9963  1220.24   13.816  1201.49   20.859  1234.89   18.440  346.583   3.0093  351.378   2.6240 -4.794434 3.992621 
1 1 1    2    5   22 o  353.935   2.3123  1253.32   15.373  1252.52   26.824  1253.71   18.760  353.830   3.7905  354.039   2.6494 -0.2087097 4.624598 
1 1 1    2    5   23 o  234.779   1.4963  550.735   7.0195  563.733   10.189  538.990   9.6848  237.412   2.1458  232.145   2.0859 5.267471 2.992558 
1 1 1    2    5   24 o  347.056   1.8768  1204.77   13.027  1203.04   18.444  1206.50   18.402  346.807   2.6591  347.305   2.6492 -0.4981995 3.753561 
1 1 1    2    5   25 o  231.677   1.9417  538.821   8.8365  547.400   11.514  526.526   13.784  233.936   2.4609  229.418   3.0041 4.518127 3.883352 
1 1 1    2    5   26 o  364.100   1.9607  1326.27   14.278  1325.19   20.208  1327.35   20.176  363.952   2.7762  364.248   2.7696 -0.2962646 3.921474 
1 1 1    2    5   27 o  220.517   1.6059  487.047   7.0368  491.942   9.4548  480.969   10.536  221.765   2.1317  219.269   2.4025 2.495926 3.211895 
1 1 1    2    5   28 o  241.199   1.5361  581.054   7.4010  599.537   10.795  564.663   10.166  244.812   2.2048  237.587   2.1395 7.224518 3.072235 
1 1 1    2    5   29 o  166.004   1.5442  274.165   5.0484  284.243   7.9225  267.276   6.5505  168.553   2.3502  163.456   2.0038 5.097092 3.088412 
1 1 1    2    5   30 f  199.563   1.4557  398.431   5.8085  398.667   8.3083  398.206   8.1238  199.620   2.0810  199.506   2.0360 0.1133270 2.911331 
1 1 1    2    5   31 o  182.965   1.5724  335.319   5.6929  332.432   8.6895  337.491   7.5352  182.266   2.3837  183.664   2.0513 -1.397629 3.144866 
1 1 1    2    5   32 f   56.954   2.8690   33.504   3.1485   28.161   4.9305   37.182   4.0913   52.982   4.6530   60.927   3.3576 -7.944206 5.737922 
1 1 1    2    5   33 f  315.400   1.7981  995.785   11.342  989.296   16.021  1002.30   16.060  314.369   2.5481  316.430   2.5376 -2.061554 3.596195 
1 1 1    2    5   34 o   73.584   2.2836   54.197   3.3348   53.819   4.4412   54.686   5.0494   73.299   3.0295   73.870   3.4178 -0.5705490 4.567154 
1 1 1    2    5   35 o  120.257   1.5947  144.707   3.8341  146.801   5.5116  142.744   5.3372  121.098   2.2757  119.415   2.2347 1.682732 3.189456 
1 1 1    2    5   36 o   95.000   1.9765   90.138   3.7233   88.447   4.9315   92.379   5.6780   93.977   2.6238   96.024   2.9566 -2.047058 3.952930 
1 1 1    2    5   37 o   64.848   2.4843   42.201   3.2204   40.797   4.5638   43.593   4.5448   63.770   3.5784   65.926   3.4469 -2.156380 4.968506 
1 1 1    2    5   38 o  105.852   2.3112  112.699   4.8488  114.905   6.4746  109.880   7.3170  107.058   3.0239  104.647   3.4961 2.411766 4.622346 
1 1 1    2    5   39 o   19.693   5.3616   2.1389   3.1456  -0.5920   4.5300   4.6818   4.3713   16.795   7.2851   22.592   7.8686 -5.796524 10.72328 
1 1 1    2    5   40 o  108.753   2.0386  118.819   4.3510  117.405   6.8264  119.787   5.6467  108.177   3.1552  109.328   2.5825 -1.150276 4.077270 
1 1 1    2    5   41 o   33.658   4.9008   11.731   3.2492   14.816   4.7497   9.0170   4.4545   38.181   6.2200   29.136   7.5751 9.045080 9.801592 
1 1 1    2    5   42 o   33.373   5.0924   11.822   3.2984   11.335   4.6571   12.313   4.6721   32.650   7.3146   34.096   7.0870 -1.445873 10.18471 
1 1 1    2    5   43 o   47.662   3.6345   23.032   3.4623   22.105   4.9018   23.955   4.8909   46.691   5.2493   48.633   5.0284 -1.942352 7.269098 
1 1 1    2    5   44 o   32.133   5.4362   10.890   3.4445   9.0127   4.5760   13.344   5.2322   28.993   7.7429   35.273   7.6325 -6.279730 10.87231 
1 1 1    2    5   45 o   33.469   4.9727   12.005   3.2890   15.228   4.6599   8.8049   4.6428   38.446   6.0603   28.491   7.8856 9.955072 9.945373 
1 1 1    2    5   46 o   52.996   3.6394   29.063   3.8168   24.869   5.4806   33.012   5.3187   49.134   5.5771   56.857   4.6773 -7.722294 7.278826 
1 1 1    2    5   47 o   37.329   4.3419   14.865   3.1369   13.083   4.5321   16.504   4.3463   34.728   6.7666   39.930   5.4424 -5.201584 8.683730 
1 1 1    2    5   48 o   23.587   5.8413   5.6488   3.3662   5.9869   5.2762   5.4167   4.3715   24.260   8.6254   22.915   7.8796 1.345358 11.68269 
1 1 1    2    5   49 o   40.734   4.0420   17.369   3.2795   19.680   4.7944   15.337   4.4959   43.333   5.5321   38.135   5.8947 5.197506 8.084043 
1 1 1    2    5   50 o   24.820   5.8673   6.5623   3.6810   2.7698   5.2066   10.352   5.2048   20.065   8.1907   29.576   8.4030 -9.510244 11.73451 
1 1 1    2    5   51 o   20.422   5.6425   3.4358   3.3507   5.5230   5.1047   1.8557   4.4414   22.809   8.4425   18.035   7.4883 4.773596 11.28503 
1 1 1    2    5   52 o   18.161   5.6566   0.5205   4.0132   1.9470   5.0748  -1.8609   6.5568   18.621   7.8817   17.702   8.1158 0.9190235 11.31314 
1 1 1    2    5   53 o   23.881   7.0324   6.1640   5.3566   6.1556   6.5170   6.1816   9.4050   23.289   9.2963   24.473   10.555 -1.184326 14.06484 
1 1 1    2    5   54 o   27.156   6.8742   10.006   5.6601   15.985   7.0935  -0.4727   9.3902   33.699   9.8871   20.612   9.5532 13.08727 13.74838 
1 1 1    2    5   55 o   21.362   6.9746   2.6338   7.0046   1.4334   10.080   3.7548   9.7409   20.910   9.7706   21.815   9.9558 -0.9045792 13.94926 
1 1 1    2    6    0 o  665.943   4.5547  4437.04   60.642  4484.14   86.663  4391.87   84.887  669.403   6.4745  662.482   6.4081 0.000000 0.000000 
1 1 1    2    6    1 o  597.361   2.8954  3565.98   34.566  3483.29   47.758  3656.94   50.091  590.098   4.0466  604.623   4.1424 -14.52527 5.790883 
1 1 1    2    6    2 o  137.461   0.8003  188.900   2.1999  191.769   3.1514  186.173   3.0722  138.479   1.1379  136.443   1.1258 2.035309 1.600692 
1 1 1    2    6    3 o  348.404   2.2457  1211.24   15.293  1227.36   24.442  1200.88   19.604  350.296   3.4888  346.511   2.8287 3.785278 4.491461 
1 1 1    2    6    4 o  500.481   2.8310  2502.93   28.315  2567.76   41.055  2444.11   39.102  506.654   4.0516  494.307   3.9553 12.34659 5.662100 
1 1 1    2    6    5 o  202.726   1.5995  411.074   6.4841  405.204   9.1988  416.871   9.1414  201.287   2.2850  204.165   2.2387 -2.877396 3.198916 
1 1 1    2    6    6 o  360.353   2.0753  1298.81   14.957  1291.69   21.199  1305.86   21.105  359.370   2.9495  361.337   2.9204 -1.966522 4.150691 
1 1 1    2    6    7 o  400.181   2.1353  1600.35   16.900  1611.37   25.947  1592.23   22.272  401.370   3.2323  398.992   2.7910 2.377991 4.270526 
1 1 1    2    6    8 o  192.521   1.1575  370.422   4.4106  368.953   5.8263  372.393   6.7503  192.075   1.5167  192.967   1.7491 -0.8913116 2.315074 
1 1 1    2    6    9 o  212.762   1.4049  455.558   5.7134  443.069   9.5500  462.520   7.1302  210.473   2.2687  215.052   1.6578 -4.579483 2.809849 
1 1 1    2    6   10 o   68.679   0.9990   46.936   1.3602   48.885   2.0835   45.489   1.7956   69.915   1.4900   67.443   1.3312 2.472054 1.998078 
1 1 1    2    6   11 o  284.385   1.6056  810.437   9.0551  820.798   12.089  797.194   13.667  286.465   2.1101  282.306   2.4206 4.158752 3.211201 
1 1 1    2    6   12 o  443.348   2.1979  1966.40   19.487  1978.08   27.752  1955.03   27.370  444.646   3.1207  442.049   3.0958 2.596466 4.395764 
1 1 1    2    6   13 o  192.945   1.2465  372.523   4.7389  371.229   7.3568  373.441   6.1955  192.656   1.9093  193.234   1.6031 -0.5783081 2.493074 
1 1 1    2    6   14 o  138.400   1.0061  191.552   2.7846  192.202   3.9750  190.925   3.9019  138.631   1.4337  138.170   1.4120 0.4611206 2.012250 
1 1 1    2    6   15 o  353.452   2.0908  1249.65   14.780  1257.38   20.936  1241.96   20.867  354.542   2.9525  352.361   2.9611 2.181000 4.181561 
1 1 1    2    6   16 o  224.793   1.5631  506.449   6.6923  508.884   8.2945  501.908   11.328  225.573   1.8385  224.012   2.5284 1.561523 3.126213 
1 1 1    2    6   17 o  414.852   2.0948  1721.42   17.381  1721.92   24.639  1720.92   24.521  414.912   2.9692  414.792   2.9558 0.1196899 4.189617 
1 1 1    2    6   18 o  283.605   1.6638  802.829   9.3381  793.604   12.311  815.330   14.331  281.693   2.1851  285.518   2.5096 -3.824524 3.327578 
1 1 1    2    6   19 o  251.040   1.5498  629.863   7.7024  627.336   10.184  633.241   11.774  250.454   2.0331  251.626   2.3396 -1.171921 3.099542 
1 1 1    2    6   20 o  457.671   2.3080  2094.97   21.124  2075.81   29.673  2114.66   30.080  455.549   3.2568  459.792   3.2711 -4.242798 4.615936 
1 1 1    2    6   21 o  177.141   1.4140  313.637   4.9465  315.009   7.6329  312.643   6.4949  177.474   2.1504  176.809   1.8367 0.6646423 2.828038 
1 1 1    2    6   22 f  370.775   1.9534  1375.01   14.484  1380.00   20.640  1370.17   20.330  371.438   2.7784  370.112   2.7464 1.325226 3.906710 
1 1 1    2    6   23 o  119.349   1.7264  140.925   4.0142  149.152   6.5363  135.943   5.0864  122.114   2.6763  116.585   2.1814 5.528183 3.452738 
1 1 1    2    6   24 o  308.577   1.7289  952.357   10.669  955.108   15.214  949.694   14.966  309.016   2.4616  308.139   2.4284 0.8761902 3.457860 
1 1 1    2    6   25 o  356.289   2.2214  1269.99   15.829  1268.91   22.348  1271.09   22.424  356.137   3.1375  356.442   3.1455 -0.3052368 4.442764 
1 1 1    2    6   26 o   38.388   4.4281   14.965   3.2501   10.940   4.4141   19.729   4.8031   32.397   7.0106   44.379   5.4115 -11.98143 8.856180 
1 1 1    2    6   27 o  219.997   1.7917  482.565   7.4823  479.070   9.2115  489.341   12.828  218.845   2.1046  221.149   2.9003 -2.304138 3.583447 
1 1 1    2    6   28 o   85.606   1.8972   73.337   3.2477   72.274   4.6159   74.379   4.5702   84.991   2.7156   86.221   2.6503 -1.230339 3.794485 
1 1 1    2    6   29 o   50.712   2.9802   25.624   3.0140   23.943   4.0787   27.645   4.4734   48.891   4.1712   52.533   4.2577 -3.642277 5.960431 
1 1 1    2    6   30 o  117.805   1.5647  138.892   3.6848  137.491   5.2798  140.223   5.1451  117.224   2.2520  118.385   2.1730 -1.160980 3.129480 
1 1 1    2    6   31 o  135.231   1.8270  184.785   4.6217  177.995   8.0519  188.121   5.6441  133.341   3.0193  137.122   2.0581 -3.780960 3.654015 
1 1 1    2    6   32 o   29.065   4.7011   7.2838   2.9501   15.724   4.8549   2.3428   3.7145   39.541   6.1391   18.589   7.1214 20.95209 9.402268 
1 1 1    2    6   33 o   13.932   4.4341  -2.6703   2.6884  -0.0185   3.8705  -5.1421   3.7368   16.092   6.8501   11.772   5.6322 4.319527 8.868227 
1 1 1    2    6   34 o  197.862   1.7227  391.911   6.8163  390.061   9.5559  393.826   9.7257  197.388   2.4206  198.336   2.4518 -0.9474792 3.445388 
1 1 1    2    6   35 o  101.569   1.7236  103.049   3.4972  109.293   5.0861   97.449   4.8164  104.481   2.4340   98.657   2.4410 5.823875 3.447134 
1 1 1    2    6   36 o   72.578   2.4871   52.791   3.6092   54.267   5.1765   51.394   5.0347   73.565   3.5183   71.592   3.5163 1.973679 4.974200 
1 1 1    2    6   37 o  160.610   1.5434  258.098   4.9542  262.578   7.1659  253.996   6.8569  161.941   2.2125  159.278   2.1525 2.663132 3.086806 
1 1 1    2    6   38 o   70.593   2.5913   49.518   3.6391   43.612   4.8860   56.874   5.4534   65.911   3.7065   75.274   3.6224 -9.363747 5.182656 
1 1 1    2    6   39 o   28.690   5.3544   8.6737   3.1982   5.9987   4.5320   11.327   4.5138   24.621   8.0258   32.758   7.0898 -8.137772 10.70884 
1 1 1    2    6   40 o   84.428   2.5126   71.571   4.2424   70.464   5.9930   72.682   6.0064   83.772   3.5770   85.084   3.5296 -1.312500 5.025271 
1 1 1    2    6   41 o   26.440   5.9267   7.1373   3.5041   6.7404   5.3407   7.4374   4.6434   26.142   8.7124   26.739   8.0371 -0.5969925 11.85335 
1 1 1    2    6   42 o   97.249   2.1599   93.682   4.1575  103.857   6.4664   86.512   5.4281  101.671   3.1801   92.827   2.9238 8.843704 4.319870 
1 1 1    2    6   43 o  101.075   2.1953  103.090   4.3676  105.168   5.7250  100.196   6.7554  102.345   2.7969   99.804   3.3843 2.541214 4.390506 
1 1 1    2    6   44 o   18.136   5.5796  -1.2559   3.6759  -2.8828   4.5888   1.6577   6.1410   14.975   6.8340   21.297   8.8217 -6.321892 11.15910 
1 1 1    2    6   45 o   51.745   3.2233   27.314   3.3163   30.952   4.7230   23.776   4.6575   55.206   4.2776   48.284   4.8230 6.921234 6.446646 
1 1 1    2    6   46 o   47.182   4.0574   22.914   3.8183   24.067   5.6569   21.949   5.1749   48.235   5.8639   46.129   5.6092 2.106274 8.114727 
1 1 1    2    6   47 o   17.312   5.1303   0.4823   3.1158  -2.1439   4.5548   2.7921   4.2717   15.196   6.9007   19.428   7.5934 -4.231860 10.26057 
1 1 1    2    6   48 o   53.041   3.4188   28.674   3.5717   31.415   5.6533   26.853   4.6078   55.008   5.1386   51.074   4.5109 3.934196 6.837681 
1 1 1    2    6   49 o   28.834   5.5817   8.8915   3.4093   13.562   5.2953   5.5845   4.4557   34.595   7.8341   23.072   7.9530 11.52348 11.16349 
1 1 1    2    6   50 o   27.180   5.5712   8.8001   3.4138   4.9537   5.1908   11.732   4.5317   22.367   8.4620   31.993   7.2488 -9.626837 11.14231 
1 1 1    2    6   51 o   26.970   7.0669   3.3224   4.6561  -1.0412   5.2453   19.538   10.111   16.686   7.5039   37.253   11.977 -20.56639 14.13374 
1 1 1    2    6   52 o   25.057   6.3996   7.1191   4.0645   5.0401   5.1714   10.479   6.5739   21.810   8.3896   28.304   9.6661 -6.493813 12.79923 
1 1 1    2    6   53 o   24.009   7.1102   4.9534   5.3600   2.0217   6.4447   11.531   9.6533   19.776   8.6342   28.243   11.299 -8.466768 14.22036 
1 1 1    2    6   54 o   18.720   6.1471  -1.4803   5.4099  -0.5333   6.6678  -3.3047   9.2546   18.162   8.2745   19.278   9.0928 -1.116217 12.29419 
1 1 1    2    6   55 f   20.615   6.7447  -0.6412   6.9873   9.7301   9.8928 -10.9654   9.8703   24.711   10.743   16.518   8.1579 8.193123 13.48944 
1 1 1    2    7    0 o  462.936   3.8951  2145.90   34.134  2148.63   42.003  2140.59   58.573  463.422   4.5328  462.449   6.3356 0.000000 0.000000 
1 1 1    2    7    1 o  177.477   1.3639  314.697   4.8375  322.601   7.0070  307.498   6.6868  179.605   1.9507  175.350   1.9067 4.254318 2.727765 
1 1 1    2    7    2 o  988.642   5.1435  9791.08  100.782  9839.34  134.002  9728.23  152.918  991.515   6.7574  985.769   7.7563 5.746155 10.28701 
1 1 1    2    7    3 o  343.145   2.2178  1179.29   14.955  1169.08   23.388  1186.35   19.451  341.881   3.4205  344.409   2.8239 -2.528351 4.435563 
1 1 1    2    7    4 o  576.055   3.6266  3310.67   40.787  3362.98   65.436  3277.44   52.158  579.735   5.6436  572.375   4.5563 7.360291 7.253288 
1 1 1    2    7    5 o   91.316   1.8805   83.392   3.4344   83.392   3.4344  ?   ?    91.316   1.8805  ?   ?       ?      ? 
1 1 1    2    7    6 o  549.517   3.4791  3005.30   37.196  3089.93   60.410  2953.63   47.206  555.680   5.4357  543.354   4.3439 12.32617 6.958188 
1 1 1    2    7    7 o   98.893   0.8310   97.418   1.6333   94.555   2.1770  101.104   2.4703   97.237   1.1194  100.549   1.2284 -3.311035 1.661973 
1 1 1    2    7    8 o  264.612   1.3783  700.158   7.2933  692.607   10.213  708.016   10.419  263.157   1.9405  266.068   1.9579 -2.910950 2.756606 
1 1 1    2    7    9 o  278.513   1.6736  775.783   9.3191  772.409   12.998  779.352   13.369  277.891   2.3386  279.135   2.3946 -1.244568 3.347153 
1 1 1    2    7   10 o  145.985   0.9523  213.109   2.7799  214.369   3.9741  211.902   3.8900  146.407   1.3572  145.562   1.3362 0.8446198 1.904594 
1 1 1    2    7   11 o  308.573   1.5867  952.043   9.7891  966.434   14.060  938.503   13.638  310.835   2.2616  306.312   2.2261 4.523407 3.173393 
1 1 1    2    7   12 o  312.473   1.6104  976.638   10.064  978.269   14.286  975.031   14.180  312.732   2.2840  312.214   2.2710 0.5175476 3.220867 
1 1 1    2    7   13 o   42.477   1.7573   17.638   1.4398   19.567   2.4275   16.590   1.7883   44.227   2.7444   40.727   2.1955 3.500534 3.514523 
1 1 1    2    7   14 o  238.543   1.3180  569.093   6.2877  563.387   8.8719  574.851   8.9127  237.342   1.8690  239.745   1.8588 -2.402603 2.635955 
1 1 1    2    7   15 o  359.520   2.1111  1291.44   15.165  1325.21   22.030  1261.02   20.908  363.981   3.0263  355.059   2.9443 8.922211 4.222191 
1 1 1    2    7   16 o  196.106   1.3141  383.650   5.0762  379.174   6.6092  390.088   7.9268  194.716   1.6971  197.495   2.0068 -2.779236 2.628243 
1 1 1    2    7   17 o   98.963   1.2366   97.823   2.4398   96.486   3.3105   99.412   3.6096   98.224   1.6852   99.702   1.8102 -1.477753 2.473191 
1 1 1    2    7   18 o  256.157   1.5578  656.391   7.8950  655.224   12.078  657.261   10.433  255.956   2.3593  256.358   2.0348 -0.4020386 3.115553 
1 1 1    2    7   19 o  161.652   1.3898  261.189   4.4917  252.657   6.2728  270.168   6.4349  158.944   1.9733  164.360   1.9576 -5.415710 2.779535 
1 1 1    2    7   20 o  532.735   2.6494  2838.58   28.224  2866.59   40.347  2811.73   39.497  535.308   3.7686  530.162   3.7250 5.145508 5.298876 
1 1 1    2    7   21 o  486.997   2.6449  2370.22   25.450  2388.07   39.223  2357.24   33.446  488.563   4.0142  485.430   3.4450 3.133362 5.289751 
1 1 1    2    7   22 o  346.101   1.8528  1198.14   12.825  1190.81   18.133  1205.47   18.141  345.042   2.6277  347.160   2.6128 -2.118073 3.705594 
1 1 1    2    7   23 f  135.936   1.5856  184.519   4.2326  186.383   6.6655  183.259   5.4789  136.509   2.4414  135.364   2.0238 1.144760 3.171151 
1 1 1    2    7   24 o  254.053   1.5491  645.307   7.8674  652.782   11.331  638.348   10.932  255.473   2.2176  252.634   2.1637 2.839096 3.098269 
1 1 1    2    7   25 o  149.632   1.4415  223.826   4.3126  228.864   6.1913  219.078   6.0106  151.266   2.0465  147.997   2.0307 3.269104 2.882990 
1 1 1    2    7   26 o   81.318   2.1515   66.967   3.4547   73.310   4.6818   59.385   5.1186   85.601   2.7347   77.035   3.3222 8.565994 4.302985 
1 1 1    2    7   27 o  299.827   1.8469  898.966   10.975  896.307   14.566  902.458   16.693  299.324   2.4331  300.331   2.7791 -1.006866 3.693705 
1 1 1    2    7   28 o  149.361   1.5805  224.131   4.6605  216.932   7.1282  229.506   6.1594  147.252   2.4204  151.470   2.0332 -4.217865 3.161052 
1 1 1    2    7   29 o  264.905   1.7336  703.235   9.1078  710.638   12.155  693.757   13.753  266.508   2.2804  263.302   2.6117 3.206024 3.467188 
1 1 1    2    7   30 o  184.869   1.4435  341.902   5.3347  342.556   7.6665  341.288   7.4280  185.039   2.0716  184.699   2.0108 0.3401947 2.887034 
1 1 1    2    7   31 f   81.189   2.0647   64.809   3.2729   71.281   5.3351   60.903   4.1443   84.374   3.1616   78.005   2.6564 6.368408 4.129420 
1 1 1    2    7   32 o   69.830   2.1954   48.916   3.0590   47.410   4.4381   50.280   4.2222   68.799   3.2254   70.860   2.9793 -2.060242 4.390823 
1 1 1    2    7   33 o  175.135   1.6089  306.795   5.5218  307.922   8.7377  306.046   7.1248  175.387   2.4910  174.882   2.0370 0.5054321 3.217845 
1 1 1    2    7   34 o  114.017   1.6190  130.029   3.6869  132.049   5.3731  128.232   5.0684  114.851   2.3392  113.184   2.2390 1.666924 3.238048 
1 1 1    2    7   35 o   86.242   2.3856   74.407   3.9144   74.093   4.8353   75.004   6.6679   86.009   2.8109   86.476   3.8554 -0.4672394 4.771299 
1 1 1    2    7   36 o  168.882   1.5049  284.428   5.0698  300.095   7.5058  271.284   6.8751  173.139   2.1676  164.624   2.0881 8.514374 3.009754 
1 1 1    2    7   37 o   60.500   2.8497   36.485   3.4209   38.830   5.2372   34.739   4.5178   62.171   4.2119   58.828   3.8398 3.343189 5.699491 
1 1 1    2    7   38 o   76.072   2.5228   58.202   3.8237   64.361   5.4275   52.132   5.3878   80.090   3.3884   72.054   3.7387 8.035622 5.045679 
1 1 1    2    7   39 o   77.382   2.2866   60.725   3.5016   53.053   5.0992   67.571   4.8168   72.683   3.5078   82.080   2.9342 -9.396690 4.573227 
1 1 1    2    7   40 o   91.007   2.2443   83.031   4.0207   83.417   6.2730   82.762   5.2381   91.161   3.4406   90.853   2.8827 0.3072662 4.488660 
1 1 1    2    7   41 o   61.929   2.7732   38.591   3.4332   39.207   4.9478   38.018   4.7677   62.401   3.9645   61.457   3.8789 0.9445763 5.546417 
1 1 1    2    7   42 o   64.681   2.8709   42.047   3.6982   43.423   5.5246   40.930   4.9782   65.619   4.2096   63.744   3.9048 1.874702 5.741792 
1 1 1    2    7   43 o   28.839   5.7086   8.7571   3.4103   7.8526   4.5648   9.8997   5.1305   27.268   7.9093   30.409   8.2337 -3.140474 11.41714 
1 1 1    2    7   44 o   29.001   5.7483   8.8863   3.4564   7.6827   4.6028   10.443   5.2340   26.927   7.9835   31.075   8.2727 -4.147774 11.49669 
1 1 1    2    7   45 o   52.034   3.9067   27.497   3.8047   28.670   6.7355   26.948   4.6109   52.608   6.4016   51.460   4.4800 1.147602 7.813478 
1 1 1    2    7   46 o   19.081   4.9984   1.1686   3.0984  -4.9772   4.5374   6.5379   4.2411   13.404   6.3386   24.757   7.7303 -11.35298 9.996718 
1 1 1    2    7   47 o   19.323   5.2506   2.3687   3.0399  -0.5041   4.3071   5.2200   4.2909   16.024   7.0268   22.622   7.8039 -6.597797 10.50129 
1 1 1    2    7   48 o   37.005   4.6452   14.706   3.3400   15.457   5.0763   14.133   4.4354   37.430   7.0397   36.580   6.0625 0.8494148 9.290370 
1 1 1    2    7   49 o   50.319   3.3676   26.188   3.3841   27.648   4.9505   24.907   4.6367   51.620   4.7951   49.018   4.7295 2.601650 6.735112 
1 1 1    2    7   50 o   29.260   5.5392   9.7716   3.3876   13.586   5.0842   6.7266   4.5428   34.216   7.6267   24.305   8.0353 9.911760 11.07849 
1 1 1    2    7   51 o   51.534   5.7131   29.182   5.0092   27.292   5.7798   34.886   10.041   50.271   5.7487   52.797   9.8747 -2.526176 11.42619 
1 1 1    2    7   52 o   23.952   7.1483   5.1149   5.5581   3.5541   6.7828   8.3052   9.6973   21.478   9.1026   26.426   11.024 -4.948530 14.29663 
1 1 1    2    7   53 o   19.874   6.1502   1.8713   4.6902   0.2671   6.6430   3.4659   6.6231   18.751   8.4379   20.996   8.9501 -2.245241 12.30050 
1 1 1    2    7   54 o   19.861   6.5749  -2.3777   6.6469  -6.0648   9.6354   0.9701   9.1812   18.584   8.9278   21.138   9.6547 -2.554218 13.14987 
1 1 1    2    8    0 o  132.557   1.1687  175.796   3.0973  175.272   4.3676  176.327   4.3930  132.358   1.6505  132.756   1.6551 0.000000 0.000000 
1 1 1    2    8    1 f  553.786   2.9087  3064.79   31.852  3087.72   48.943  3047.94   41.952  555.568   4.4048  552.004   3.7999 3.563599 5.817358 
1 1 1    2    8    2 o  411.869   2.1844  1699.32   17.862  1674.16   26.832  1719.35   23.938  409.121   3.2792  414.617   2.8867 -5.495514 4.368760 
1 1 1    2    8    3 o  484.520   2.9088  2348.33   26.562  2348.66   46.052  2348.17   32.515  484.517   4.7524  484.523   3.3554 -0.5950928E-02 5.817549 
1 1 1    2    8    4 o  507.809   4.0609  2562.49   35.508  2616.24   72.000  2545.22   40.817  511.209   7.0421  504.409   4.0461 6.799957 8.121700 
1 1 1    2    8    5 o  547.433   4.2565  2948.51   36.507  3082.13   84.827  2918.14   40.444  554.763   7.6454  540.103   3.7441 14.66022 8.512955 
1 1 1    2    8    6 o  213.977   1.3825  457.857   5.9160  452.973   8.3069  462.883   8.4274  212.820   1.9516  215.135   1.9586 -2.315369 2.764978 
1 1 1    2    8    7 o  202.765   1.2055  411.236   4.8430  411.591   6.4258  410.767   7.3686  202.868   1.5837  202.662   1.8179 0.2060394 2.411055 
1 1 1    2    8    8 f  266.336   1.3915  709.104   7.4093  721.660   10.661  697.375   10.304  268.615   1.9845  264.058   1.9512 4.557678 2.783030 
1 1 1    2    8    9 o  343.471   1.8681  1180.90   12.722  1174.05   19.274  1186.18   16.935  342.581   2.8131  344.362   2.4589 -1.780731 3.736282 
1 1 1    2    8   10 o  217.082   1.2033  471.312   5.2243  472.128   7.4072  470.504   7.3694  217.269   1.7046  216.895   1.6988 0.3739014 2.406600 
1 1 1    2    8   11 o  149.232   0.9845  222.428   2.9354  228.839   4.2714  216.690   4.0407  151.267   1.4119  147.197   1.3726 4.069565 1.969085 
1 1 1    2    8   12 o   72.059   1.0494   51.984   1.5108   49.852   2.1533   54.051   2.1202   70.602   1.5249   73.516   1.4420 -2.913307 2.098769 
1 1 1    2    8   13 o  399.549   2.1688  1597.04   17.156  1597.24   22.709  1596.78   26.186  399.589   2.8415  399.509   3.2773 0.7955933E-01 4.337577 
1 1 1    2    8   14 o  388.159   2.1308  1506.87   16.341  1508.90   25.155  1505.39   21.493  388.375   3.2385  387.943   2.7701 0.4322815 4.261650 
1 1 1    2    8   15 o  186.335   1.2388  347.290   4.5883  347.693   6.1580  346.787   6.8794  186.458   1.6513  186.213   1.8472 0.2449493 2.477685 
1 1 1    2    8   16 f  371.906   2.0617  1385.73   15.204  1401.51   20.287  1365.51   22.966  374.332   2.7098  369.481   3.1079 4.850891 4.123306 
1 1 1    2    8   17 o  165.241   1.4705  273.755   4.7505  269.808   7.5344  276.360   6.1204  164.247   2.2936  166.234   1.8409 -1.986420 2.941006 
1 1 1    2    8   18 o  470.887   2.3595  2217.55   22.218  2238.45   31.762  2197.53   31.090  473.058   3.3571  468.715   3.3165 4.342285 4.719025 
1 1 1    2    8   19 o  390.341   2.1651  1524.63   16.743  1528.57   22.221  1519.47   25.466  390.929   2.8421  389.751   3.2669 1.177917 4.330176 
1 1 1    2    8   20 o  143.196   1.2854  205.158   3.6793  201.881   5.2657  208.285   5.1431  142.078   1.8531  144.315   1.7819 -2.236374 2.570841 
1 1 1    2    8   21 o  210.541   1.4822  441.646   6.1426  452.714   9.6315  434.058   7.9750  212.754   2.2635  208.329   1.9140 4.425110 2.964310 
1 1 1    2    8   22 o  311.268   1.7214  968.382   10.709  986.728   15.487  951.573   14.824  314.091   2.4654  308.446   2.4030 5.644226 3.442726 
1 1 1    2    8   23 o  342.207   1.8506  1171.26   12.664  1176.54   18.050  1166.13   17.774  342.967   2.6314  341.447   2.6027 1.520233 3.701164 
1 1 1    2    8   24 o   42.496   4.5793   19.675   3.3249   15.597   6.0585   21.433   3.9774   38.713   8.0879   46.278   4.2972 -7.564800 9.158659 
1 1 1    2    8   25 o  230.781   1.6075  531.652   7.3568  524.519   9.7569  541.051   11.200  228.995   2.1304  232.568   2.4079 -3.572601 3.215048 
1 1 1    2    8   26 o  266.788   1.9647  712.667   9.9178  713.840   12.195  710.377   17.045  267.133   2.2825  266.442   3.1986 0.6915588 3.929477 
1 1 1    2    8   27 o  445.685   2.4847  1987.69   21.910  1990.65   33.546  1985.48   28.934  445.946   3.7612  445.423   3.2479 0.5228271 4.969462 
1 1 1    2    8   28 o  215.026   1.4781  462.437   6.3544  466.143   9.1193  458.939   8.8591  215.863   2.1123  214.190   2.0681 1.672836 2.956123 
1 1 1    2    8   29 o   70.437   2.3202   50.093   3.2407   54.856   4.4551   44.740   4.7228   74.030   3.0090   66.844   3.5327 7.185760 4.640475 
1 1 1    2    8   30 o   57.061   2.6881   32.817   3.0483   35.848   4.2257   29.529   4.4016   59.831   3.5314   54.290   4.0538 5.540760 5.376203 
1 1 1    2    8   31 o  392.067   2.0945  1538.98   16.423  1526.16   23.156  1551.95   23.297  390.424   2.9655  393.710   2.9586 -3.285553 4.188969 
1 1 1    2    8   32 o   47.296   2.9847   22.304   2.8144   24.826   4.1512   20.158   3.8288   49.758   4.1714   44.834   4.2699 4.923607 5.969309 
1 1 1    2    8   33 o  142.827   1.8563  202.334   4.8817  209.103   8.9130  199.434   5.8346  144.486   3.0844  141.169   2.0665 3.316498 3.712679 
1 1 1    2    8   34 o   93.110   2.0116   86.512   3.7389   92.747   5.4905   81.120   5.1057   96.226   2.8529   89.994   2.8367 6.232170 4.023190 
1 1 1    2    8   35 o   86.368   2.4543   75.823   3.9348   77.681   4.7817   71.925   6.9250   88.071   2.7147   84.665   4.0897 3.406189 4.908644 
1 1 1    2    8   36 o  159.490   1.5111  254.688   4.8176  253.283   6.9123  256.016   6.7182  159.059   2.1729  159.921   2.1005 -0.8618164 3.022150 
1 1 1    2    8   37 o  157.070   1.5331  246.959   4.8156  250.300   6.8787  243.748   6.7438  158.111   2.1753  156.029   2.1611 2.081879 3.066287 
1 1 1    2    8   38 o   80.566   2.1114   64.827   3.3945   71.084   4.9692   59.353   4.6479   84.199   2.9509   76.934   3.0207 7.265236 4.222817 
1 1 1    2    8   39 o  109.003   1.8121  119.246   3.9449  115.084   5.6659  123.161   5.4957  107.147   2.6440  110.859   2.4787 -3.712578 3.624192 
1 1 1    2    8   40 o  121.511   1.7796  147.675   4.3180  152.952   6.3228  143.063   5.9112  123.537   2.5591  119.486   2.4736 4.051598 3.559142 
1 1 1    2    8   41 o   75.068   2.3913   56.772   3.5802   52.466   5.1003   60.954   5.0268   72.239   3.5302   77.898   3.2266 -5.658852 4.782577 
1 1 1    2    8   42 o  122.538   1.9360  150.128   4.6898  154.429   7.2470  147.029   6.1515  124.011   2.9219  121.065   2.5406 2.946259 3.871961 
1 1 1    2    8   43 o   26.994   6.1397   7.5919   3.7993   9.0278   4.7568   5.0622   6.3139   29.075   7.9532   24.913   9.3558 4.162292 12.27941 
1 1 1    2    8   44 f   48.499   3.8719   23.570   3.6987   21.644   4.7605   26.503   5.8750   46.100   5.1633   50.898   5.7713 -4.798298 7.743861 
1 1 1    2    8   45 o   34.294   4.8036   12.987   3.2207   6.8427   4.5665   19.069   4.5431   25.450   8.0356   43.137   5.2658 -17.68744 9.607283 
1 1 1    2    8   46 o   48.013   3.6738   23.184   3.4877   20.011   4.5442   27.732   5.4408   44.117   5.1502   51.910   5.2407 -7.792660 7.347691 
1 1 1    2    8   47 o   29.954   5.1781   9.9861   3.0797   10.561   4.3988   9.4336   4.3132   30.827   7.2486   29.081   7.3965 1.745588 10.35615 
1 1 1    2    8   48 o   17.893   5.1660   1.3579   3.0563   3.5729   4.2193  -1.0873   4.4332   20.144   7.6268   15.642   6.9700 4.502119 10.33198 
1 1 1    2    8   49 o   19.388   5.5506   1.9469   3.6401  -4.9582   6.6366   4.9180   4.3533   16.789   7.8664   21.987   7.8330 -5.198179 11.10118 
1 1 1    2    8   50 o   47.841   4.9430   25.325   4.7070   28.721   6.8278   22.250   6.4978   51.094   6.6815   44.589   7.2864 6.505543 9.886068 
1 1 1    2    8   51 o   22.038   5.7786   4.1717   3.9907   8.9662   5.1165  -3.2750   6.3766   27.200   8.4902   16.877   7.8413 10.32344 11.55724 
1 1 1    2    8   52 o   24.680   6.4024   6.1283   4.6583   12.937   6.7170  -0.1812   6.4659   30.923   9.7430   18.437   8.3090 12.48638 12.80488 
1 1 1    2    8   53 o   30.128   7.0538   8.3098   5.5390   25.886   9.6876  -0.2265   6.7514   41.714   11.323   18.541   8.4150 23.17273 14.10757 
1 1 1    2    8   54 o   18.075   6.0780  -3.8359   5.4561  -4.8435   6.5769  -1.6118   9.7711   15.804   7.5398   20.346   9.5351 -4.541940 12.15592 
1 1 1    2    9    0 o  1011.68   6.9060 10236.56  139.567 10518.71  202.844  9982.90  192.330  1024.89   9.8980  998.473   9.6332 0.000000 0.000000 
1 1 1    2    9    1 o  496.964   2.6339  2464.20   25.808  2507.73   40.175  2433.61   33.676  500.678   4.0120  493.249   3.4137 7.429199 5.267814 
1 1 1    2    9    2 o  115.255   0.8006  132.835   1.8454  132.293   2.5916  133.393   2.6285  115.017   1.1266  115.494   1.1379 -0.4769058 1.601290 
1 1 1    2    9    3 o  668.138   3.4971  4469.99   46.311  4443.73   70.263  4490.17   61.580  666.372   5.2720  669.903   4.5962 -3.531006 6.994226 
1 1 1    2    9    4 o  111.601   1.3349  124.530   2.9791  122.008   4.1766  127.142   4.2504  110.451   1.8907  112.751   1.8849 -2.299889 2.669744 
1 1 1    2    9    5 o  182.891   1.5476   0.0000   0.0000  ?   ?   334.519   5.6608  ?   ?   182.891   1.5476      ?      ? 
1 1 1    2    9    6 o  168.335   1.3777  282.236   4.5019  278.630   5.6979  288.228   7.3442  166.913   1.7068  169.758   2.1631 -2.844772 2.755438 
1 1 1    2    9    7 o  178.591   1.0374  318.920   3.7052  323.262   5.2841  314.720   5.1968  179.786   1.4695  177.395   1.4648 2.391296 2.074876 
1 1 1    2    9    8 o  296.069   1.6412  876.017   9.6235  882.313   14.693  871.287   12.735  296.995   2.4737  295.143   2.1575 1.851471 3.282325 
1 1 1    2    9    9 o  435.073   2.3276  1891.60   20.025  1909.18   30.781  1878.70   26.367  436.806   3.5235  433.340   3.0423 3.466400 4.655183 
1 1 1    2    9   10 o  408.443   2.0402  1668.85   16.665  1658.22   23.430  1679.73   23.710  407.127   2.8774  409.758   2.8931 -2.631317 4.080410 
1 1 1    2    9   11 o  442.363   2.3737  1956.54   20.773  1948.55   27.402  1967.32   31.852  441.320   3.1045  443.405   3.5917 -2.084930 4.747463 
1 1 1    2    9   12 o  219.041   1.2371  479.767   5.4187  484.543   7.7431  475.183   7.5857  220.109   1.7589  217.973   1.7401 2.135971 2.474198 
1 1 1    2    9   13 o  324.057   1.6769  1049.65   10.863  1028.16   15.091  1072.77   15.650  320.616   2.3535  327.498   2.3894 -6.881470 3.353823 
1 1 1    2    9   14 o  308.093   2.1009  948.942   12.597  951.791   20.322  947.164   16.054  308.459   3.2940  307.728   2.6084 0.7313232 4.201733 
1 1 1    2    9   15 o  532.946   2.6319  2841.38   28.053  2834.56   39.611  2848.25   39.737  532.304   3.7207  533.588   3.7235 -1.284241 5.263859 
1 1 1    2    9   16 o  260.195   1.8762  675.384   9.5188  669.381   12.148  684.931   15.320  258.706   2.3479  261.683   2.9272 -2.977539 3.752468 
1 1 1    2    9   17 o  259.436   1.4535  673.104   7.5415  665.498   10.623  680.831   10.708  257.959   2.0591  260.914   2.0520 -2.954712 2.906976 
1 1 1    2    9   18 o  167.396   1.2006  280.082   4.0177  284.868   5.7910  275.640   5.5787  168.774   1.7156  166.018   1.6801 2.755829 2.401286 
1 1 1    2    9   19 o  375.053   2.0999  1408.53   15.620  1419.38   20.833  1394.61   23.607  376.709   2.7652  373.397   3.1611 3.312866 4.199824 
1 1 1    2    9   20 o  148.852   1.2904  221.661   3.8402  216.301   5.4512  226.942   5.4108  147.065   1.8533  150.639   1.7960 -3.574234 2.580771 
1 1 1    2    9   21 o   35.335   4.1326   13.110   2.7359   11.074   4.3164   14.477   3.5372   32.636   6.8331   38.035   4.6499 -5.399063 8.265182 
1 1 1    2    9   22 o  185.584   1.3698  344.426   5.0836  336.949   7.1553  352.047   7.2238  183.550   1.9491  187.618   1.9251 -4.067551 2.739584 
1 1 1    2    9   23 o  132.407   1.4715  175.354   3.8951  174.933   5.5848  175.752   5.4353  132.252   2.1114  132.562   2.0501 -0.3096619 2.942964 
1 1 1    2    9   24 o  125.043   2.0028  157.442   4.7950  152.818   7.9799  160.055   5.9987  123.590   3.2284  126.496   2.3711 -2.906502 4.005581 
1 1 1    2    9   25 o   90.267   1.8749   81.499   3.3825   81.922   4.8789   81.108   4.6938   90.491   2.6958   90.042   2.6064 0.4493408 3.749762 
1 1 1    2    9   26 o   71.337   2.6661   51.232   3.6070   51.883   4.4589   49.999   6.1356   72.007   3.0961   70.666   4.3412 1.340904 5.332193 
1 1 1    2    9   27 o  127.937   1.6176  163.379   4.0715  165.733   6.3802  161.762   5.2882  128.708   2.4785  127.166   2.0793 1.542824 3.235195 
1 1 1    2    9   28 o  228.936   1.5061  524.398   6.8945  520.747   9.8269  527.937   9.6755  228.150   2.1536  229.722   2.1059 -1.571777 3.012137 
1 1 1    2    9   29 o  357.482   2.1030  1278.98   14.884  1277.92   19.698  1280.40   22.724  357.332   2.7563  357.632   3.1770 -0.2994080 4.205976 
1 1 1    2    9   30 o  253.321   1.5776  642.126   7.9921  637.715   11.339  646.480   11.266  252.456   2.2458  254.187   2.2161 -1.730972 3.155103 
1 1 1    2    9   31 o  112.645   1.5726  126.790   3.5396  131.342   5.1426  122.693   4.8792  114.562   2.2445  110.728   2.2032 3.834404 3.145131 
1 1 1    2    9   32 o  153.883   1.6691  236.998   5.1295  237.207   7.4572  236.810   7.0671  153.944   2.4220  153.822   2.2972 0.1216888 3.338150 
1 1 1    2    9   33 o  109.092   2.0287  118.162   4.1009  121.916   7.3984  116.497   4.9270  110.302   3.3537  107.882   2.2835 2.420174 4.057300 
1 1 1    2    9   34 o   68.525   2.3951   47.077   3.2773   47.288   4.5165   46.843   4.7630   68.691   3.2875   68.358   3.4839 0.3330383 4.790121 
1 1 1    2    9   35 o   55.656   2.8554   30.873   3.1661   28.755   4.2552   33.500   4.7389   53.535   3.9743   57.777   4.1010 -4.242550 5.710778 
1 1 1    2    9   36 o  150.577   1.6412  226.670   4.8643  229.083   7.6031  224.997   6.3292  151.237   2.5136  149.916   2.1109 1.320251 3.282408 
1 1 1    2    9   37 o   22.109   5.1274   4.0279   2.9196   0.2537   4.1071   7.8837   4.1512   16.804   7.1004   27.414   7.3991 -10.60992 10.25487 
1 1 1    2    9   38 o   69.040   2.4691   48.152   3.3782   40.773   4.7845   55.487   4.7707   63.711   3.7548   74.368   3.2075 -10.65713 4.938253 
1 1 1    2    9   39 o   22.417   5.1027   3.8756   3.1189  -1.7607   4.5432   8.8997   4.2894   15.826   7.0539   29.007   7.3750 -13.18073 10.20532 
1 1 1    2    9   40 o   90.990   2.0882   83.065   3.7987   83.015   5.4444   83.113   5.3026   90.959   2.9928   91.021   2.9129 -0.6206512E-01 4.176321 
1 1 1    2    9   41 o   55.400   3.7473   31.030   3.9192   31.175   6.7709   30.957   4.8062   55.387   6.1124   55.412   4.3368 -0.2574158E-01 7.494626 
1 1 1    2    9   42 o   83.358   2.6233   70.241   4.3556   65.093   6.2847   74.999   6.0419   80.376   3.9096   86.340   3.4989 -5.964310 5.246635 
1 1 1    2    9   43 o   72.171   2.7148   52.626   3.8982   53.674   5.2823   51.372   5.7767   72.995   3.6182   71.347   4.0483 1.647911 5.429561 
1 1 1    2    9   44 o   70.015   3.0565   49.740   4.2759   50.761   5.9567   48.654   6.1416   70.782   4.2077   69.248   4.4344 1.533867 6.113039 
1 1 1    2    9   45 o   17.533   5.1441   0.8843   3.0267  -1.0013   4.4984   2.4441   4.0914   16.131   7.1213   18.935   7.4252 -2.804373 10.28815 
1 1 1    2    9   46 o   67.445   2.5887   46.310   3.4790   49.768   4.8559   42.663   4.9867   70.091   3.4640   64.799   3.8478 5.292648 5.177344 
1 1 1    2    9   47 o   34.933   5.1560   13.514   3.4624   13.595   4.6058   13.409   5.2504   35.270   6.7708   34.596   7.7776 0.6736641 10.31193 
1 1 1    2    9   48 o   21.112   5.7259   3.6058   3.3861   5.4670   5.2215   2.2551   4.4482   23.388   8.5539   18.836   7.6141 4.551502 11.45181 
1 1 1    2    9   49 o   26.070   6.1199   7.7152   3.6627   6.8872   6.2104   8.1567   4.5355   25.437   9.3264   26.702   7.9265 -1.264645 12.23970 
1 1 1    2    9   50 o   18.465   5.8380  -1.8874   4.5259   2.9835   6.7683  -5.8271   6.0871   21.674   9.1347   15.255   7.2722 6.419020 11.67594 
1 1 1    2    9   51 o   32.766   6.5135   13.616   4.5064   16.067   6.3777   11.172   6.3683   35.921   8.9095   29.611   9.5038 6.310007 13.02692 
1 1 1    2    9   52 o   18.860   6.2039  -1.7661   5.3016  -1.3969   6.3331  -2.6307   9.6920   17.487   8.0002   20.232   9.4842 -2.744596 12.40779 
1 1 1    2    9   53 o   19.913   6.1754   1.9131   4.7544   0.2209   6.8389   3.4960   6.6143   18.874   8.5235   20.953   8.9383 -2.079643 12.35077 
1 1 1    2    9   54 o   21.530   6.2869   1.9626   5.4810   10.364   6.8556 -12.9214   9.1247   27.130   9.8132   15.929   7.8615 11.20011 12.57387 
1 1 1    2   10    0 o  500.379   3.4689  2504.84   34.701  2534.75   49.667  2476.31   48.504  503.296   4.9353  497.462   4.8762 0.000000 0.000000 
1 1 1    2   10    1 o  388.770   2.2311  1511.41   17.341  1495.60   24.141  1528.27   24.926  386.671   3.1216  390.868   3.1885 -4.196838 4.462196 
1 1 1    2   10    2 o  633.937   3.3271  4017.40   41.701  4049.77   64.126  3993.69   54.892  636.113   5.0404  631.761   4.3444 4.352417 6.654292 
1 1 1    2   10    3 o  468.087   2.4868  2195.21   23.090  2166.31   34.842  2217.84   30.831  465.323   3.7439  470.851   3.2740 -5.528259 4.973506 
1 1 1    2   10    4 o  384.036   2.0783  1473.88   15.757  1466.40   20.665  1484.28   24.355  382.882   2.6986  385.190   3.1614 -2.307343 4.156574 
1 1 1    2   10    5 o  235.747   1.3718  553.198   6.4008  573.749   9.8622  538.240   8.4137  239.510   2.0588  231.984   1.8134 7.525421 2.743592 
1 1 1    2   10    6 o  316.292   1.7595  994.061   10.859  971.454   13.835  1030.35   17.528  311.647   2.2196  320.936   2.7307 -9.289551 3.519019 
1 1 1    2   10    7 o  113.473   1.0347  128.110   2.2903  125.840   2.9196  131.742   3.6931  112.174   1.3014  114.772   1.6089 -2.597977 2.069324 
1 1 1    2   10    8 o  281.305   1.5740  792.487   8.7975  782.844   13.177  800.242   11.817  279.754   2.3551  282.854   2.0889 -3.099884 3.148003 
1 1 1    2   10    9 o  436.991   2.3436  1910.12   20.268  1906.80   26.783  1914.57   31.005  436.565   3.0675  437.418   3.5441 -0.8531494 4.687214 
1 1 1    2   10   10 o  349.370   1.9116  1220.13   13.224  1227.35   20.205  1214.72   17.491  350.265   2.8842  348.475   2.5097 1.789185 3.823250 
1 1 1    2   10   11 o  276.487   1.4660  764.466   8.1056  772.591   11.570  756.634   11.359  277.929   2.0814  275.044   2.0650 2.884766 2.931965 
1 1 1    2   10   12 o  160.232   1.0593  256.048   3.3891  269.407   4.9691  244.429   4.6341  164.129   1.5138  156.336   1.4821 7.793518 2.118532 
1 1 1    2   10   13 o  128.004   1.0792  163.598   2.7481  161.380   3.6892  166.361   4.1190  127.031   1.4521  128.976   1.5968 -1.944580 2.158325 
1 1 1    2   10   14 o  184.578   1.4647  341.609   5.0098  338.391   8.9494  343.078   6.0459  183.939   2.4327  185.217   1.6321 -1.278214 2.929482 
1 1 1    2   10   15 o  425.602   2.1435  1811.54   18.243  1827.24   26.046  1796.43   25.560  427.410   3.0470  423.793   3.0156 3.617493 4.286975 
1 1 1    2   10   16 f  197.600   1.4128  390.487   5.5826  391.053   7.9741  389.942   7.8181  197.741   2.0163  197.460   1.9797 0.2807465 2.825693 
1 1 1    2   10   17 o  177.845   1.3281  316.940   4.6750  320.798   6.2026  311.866   7.1134  179.102   1.7316  176.589   2.0141 2.513290 2.656148 
1 1 1    2   10   18 o  343.686   1.8061  1181.25   12.414  1169.06   17.433  1193.80   17.681  341.887   2.5495  345.486   2.5589 -3.599152 3.612173 
1 1 1    2   10   19 o  838.901   4.4118  7045.82   73.277  7051.42   97.022  7038.38  111.801  839.351   5.7796  838.450   6.6672 0.9006348 8.823518 
1 1 1    2   10   20 o  154.340   1.3112  238.187   4.0458  239.793   5.8151  236.679   5.6326  154.844   1.8777  153.836   1.8307 1.008316 2.622487 
1 1 1    2   10   21 o  383.697   2.0069  1472.64   15.400  1469.57   21.818  1475.69   21.741  383.298   2.8461  384.096   2.8302 -0.7980652 4.013745 
1 1 1    2   10   22 o  567.389   3.0554  3215.55   34.224  3256.93   52.977  3185.91   44.835  570.489   4.6431  564.289   3.9727 6.199951 6.110701 
1 1 1    2   10   23 o  334.733   1.9704  1118.73   13.024  1133.67   20.148  1108.00   17.069  336.642   2.9925  332.824   2.5643 3.817871 3.940869 
1 1 1    2   10   24 f  728.914   4.1378  5322.78   60.321  5315.11   85.465  5330.38   85.150  728.388   5.8667  729.441   5.8367 -1.052246 8.275550 
1 1 1    2   10   25 o  121.062   1.5511  146.584   3.7526  147.067   5.4214  146.140   5.1995  121.252   2.2356  120.871   2.1509 0.3816986 3.102265 
1 1 1    2   10   26 o  359.987   2.0925  1294.08   14.871  1312.69   23.027  1280.77   19.477  362.186   3.1790  357.788   2.7219 4.398102 4.185019 
1 1 1    2   10   27 o  173.301   1.5532  299.532   5.3260  294.361   7.0092  306.597   8.1928  171.541   2.0430  175.061   2.3400 -3.520096 3.106335 
1 1 1    2   10   28 o  140.976   1.4507  198.828   4.0892  198.762   5.8503  198.892   5.7179  140.952   2.0753  141.000   2.0276 -0.4760742E-01 2.901384 
1 1 1    2   10   29 o   46.370   2.9940   21.494   2.7712   22.308   4.0756   20.793   3.7792   47.183   4.3189   45.557   4.1478 1.626717 5.988082 
1 1 1    2   10   30 o  236.992   1.5299  561.918   7.2497  564.603   10.386  559.367   10.125  237.542   2.1860  236.441   2.1410 1.101196 3.059879 
1 1 1    2   10   31 o  138.163   1.4682  190.830   4.0545  196.205   5.8608  185.896   5.6150  140.026   2.0928  136.299   2.0598 3.726883 2.936408 
1 1 1    2   10   32 o  215.177   1.8160  462.413   7.3415  466.687   12.836  460.334   8.9500  215.875   2.9730  214.479   2.0865 1.396698 3.632053 
1 1 1    2   10   33 o  242.176   1.6925  587.131   8.1414  587.033   10.894  587.256   12.252  242.169   2.2493  242.184   2.5296 -0.1475525E-01 3.384998 
1 1 1    2   10   34 o  197.436   1.7447  390.490   6.8814  385.807   9.9431  394.795   9.5333  196.293   2.5327  198.579   2.4004 -2.286133 3.489477 
1 1 1    2   10   35 o  123.653   1.7185  152.773   4.1823  154.927   6.5448  151.287   5.4374  124.374   2.6311  122.932   2.2115 1.441956 3.437092 
1 1 1    2   10   36 o   85.046   2.2389   73.560   3.7373   79.230   4.9569   66.091   5.6892   88.924   2.7872   81.169   3.5045 7.754333 4.477725 
1 1 1    2   10   37 o  115.810   1.8513  134.800   4.2316  131.691   6.4946  137.094   5.5782  114.627   2.8329  116.993   2.3840 -2.366264 3.702559 
1 1 1    2   10   38 o   40.587   3.8437   16.604   3.1171   17.547   4.5181   15.746   4.3060   41.687   5.4191   39.487   5.4524 2.199730 7.687352 
1 1 1    2   10   39 o   85.229   2.3194   73.397   3.9197   77.744   5.3109   68.197   5.8092   88.042   3.0161   82.415   3.5244 5.627274 4.638766 
1 1 1    2   10   40 o  103.918   1.9280  108.448   4.0014  105.667   5.7698  111.025   5.5540  102.622   2.8112  105.213   2.6394 -2.590530 3.856053 
1 1 1    2   10   41 o   55.794   3.2738   31.607   3.6056   30.253   5.4956   32.631   4.7777   54.692   5.0242   56.897   4.1985 -2.205624 6.547522 
1 1 1    2   10   42 o   55.049   3.1899   30.316   3.4897   35.561   5.2065   26.037   4.7022   59.345   4.3866   50.752   4.6325 8.593388 6.379898 
1 1 1    2   10   43 o   46.989   3.6825   22.416   3.4577   22.829   5.0145   22.042   4.7742   47.390   5.2908   46.589   5.1236 0.8002014 7.365051 
1 1 1    2   10   44 o   73.855   2.5005   55.123   3.6911   54.063   5.2828   56.135   5.1595   73.145   3.6112   74.565   3.4597 -1.420021 5.001023 
1 1 1    2   10   45 o   21.623   5.5952   4.1462   3.1850   5.0184   4.4992   3.2699   4.5094   22.754   7.9774   20.492   7.8477 2.261419 11.19035 
1 1 1    2   10   46 o   52.067   3.4232   27.812   3.5146   27.720   4.6013   27.941   5.4455   52.076   4.4179   52.057   5.2304 0.1922607E-01 6.846466 
1 1 1    2   10   47 o   46.116   3.8416   21.708   3.4629   20.245   4.3931   24.109   5.6276   44.251   4.9638   47.980   5.8644 -3.729324 7.683190 
1 1 1    2   10   48 o   19.501   5.6752   2.0558   3.5740   2.7218   5.1435   1.4341   4.9697   20.252   8.1871   18.751   7.8615 1.500341 11.35035 
1 1 1    2   10   49 o   25.640   6.3120   7.3391   3.9015   7.2726   6.3651   7.3791   4.9379   25.804   9.4437   25.475   8.3775 0.3291473 12.62396 
1 1 1    2   10   50 o   17.498   5.5186  -0.8097   3.8680  -2.0196   5.0234   0.9523   6.0621   15.690   7.1576   19.307   8.4018 -3.616386 11.03729 
1 1 1    2   10   51 o   28.483   6.4279   9.6911   4.5288   15.672   6.5402   4.1817   6.2773   35.081   9.2058   21.885   8.9735 13.19585 12.85575 
1 1 1    2   10   52 o   28.190   7.1858   11.267   5.4058   13.346   6.5839   6.9669   9.4698   31.318   9.6020   25.063   10.693 6.255482 14.37166 
1 1 1    2   10   53 o   19.031   5.9035  -0.1824   4.6804   5.7184   6.5255  -6.4346   6.7170   22.711   9.2049   15.352   7.3943 7.359071 11.80699 
1 1 1    2   10   54 o   19.290   6.2805  -1.7732   5.3278  -5.9924   6.6120   6.0372   8.9962   15.185   7.3195   23.395   10.208 -8.210338 12.56093 
1 1 1    2   11    0 o  103.655   1.3583  107.502   2.7218  107.803   4.4571  107.322   3.4372  103.756   2.1499  103.554   1.6606 0.000000 0.000000 
1 1 1    2   11    1 o  379.025   2.0422  1436.39   15.321  1432.22   20.247  1441.98   23.433  378.390   2.6754  379.660   3.0861 -1.269409 4.084345 
1 1 1    2   11    2 o  342.954   2.1262  1174.56   13.699  1170.61   16.705  1182.66   23.940  342.099   2.4415  343.810   3.4816 -1.711395 4.252328 
1 1 1    2   11    3 o  245.904   1.6852  605.959   8.1491  611.083   10.621  598.625   12.706  247.176   2.1485  244.632   2.5969 2.543945 3.370487 
1 1 1    2   11    4 o  294.546   1.6314  868.581   9.5316  874.126   12.715  861.469   14.401  295.625   2.1506  293.467   2.4536 2.157593 3.262701 
1 1 1    2   11    5 o  197.346   1.4114  388.167   5.4400  383.333   6.9574  395.772   8.7263  195.774   1.7769  198.917   2.1935 -3.143265 2.822871 
1 1 1    2   11    6 o  366.914   2.0003  1348.22   14.495  1355.96   19.080  1337.65   22.291  368.173   2.5911  365.654   3.0481 2.518524 4.000604 
1 1 1    2   11    7 o  111.388   0.9838  124.219   2.0405  124.453   2.4711  123.718   3.6174  111.555   1.1076  111.221   1.6262 0.3340836 1.967581 
1 1 1    2   11    8 o  281.538   1.6159  791.203   8.9522  783.790   11.635  801.958   14.016  279.932   2.0782  283.145   2.4750 -3.212921 3.231762 
1 1 1    2   11    9 o  198.777   1.1515  395.177   4.5778  397.444   6.4744  392.910   6.4735  199.347   1.6239  198.207   1.6330 1.140579 2.302996 
1 1 1    2   11   10 o  356.113   1.8126  1268.08   12.907  1250.36   18.002  1286.82   18.514  353.555   2.5458  358.672   2.5809 -5.116730 3.625252 
1 1 1    2   11   11 o  228.204   1.2795  520.740   5.8392  526.540   8.3383  515.159   8.1797  229.450   1.8170  226.957   1.8020 2.493073 2.559076 
1 1 1    2   11   12 o  166.018   1.2158  275.529   4.0356  280.285   5.7928  271.044   5.6252  167.409   1.7301  164.626   1.7085 2.782654 2.431509 
1 1 1    2   11   13 o  140.617   1.1129  197.977   3.1050  195.878   4.6838  199.622   4.1473  139.951   1.6734  141.283   1.4677 -1.332260 2.225842 
1 1 1    2   11   14 o  182.292   1.1604  332.314   4.2305  329.965   5.9616  334.697   6.0043  181.643   1.6410  182.941   1.6411 -1.297836 2.320788 
1 1 1    2   11   15 o  442.880   2.8832  1964.94   25.018  1948.69   39.494  1975.84   32.333  441.330   4.4744  444.431   3.6375 -3.100494 5.766427 
1 1 1    2   11   16 o  328.171   1.7269  1077.11   11.334  1078.78   16.069  1075.46   15.989  328.423   2.4464  327.918   2.4379 0.5056458 3.453725 
1 1 1    2   11   17 o  178.700   1.3484  318.729   4.7389  315.917   6.1515  322.833   7.4322  177.734   1.7305  179.666   2.0683 -1.932007 2.696819 
1 1 1    2   11   18 o  148.743   1.2453  221.185   3.7014  223.066   5.3574  219.467   5.1197  149.348   1.7936  148.138   1.7280 1.209183 2.490608 
1 1 1    2   11   19 o  467.730   2.5523  2189.48   23.652  2195.42   31.398  2181.68   35.965  468.477   3.3510  466.984   3.8508 1.492920 5.104688 
1 1 1    2   11   20 o   98.802   1.5289   97.703   3.0151   96.492   4.3924   98.783   4.1462   98.222   2.2359   99.383   2.0860 -1.160561 3.057885 
1 1 1    2   11   21 o  299.254   1.9728  895.437   11.802  905.569   16.996  886.003   16.400  300.887   2.8244  297.620   2.7552 3.266418 3.945625 
1 1 1    2   11   22 o  275.555   1.7262  761.307   9.4435  743.506   14.153  775.594   12.679  272.641   2.5955  278.470   2.2765 -5.828735 3.452404 
1 1 1    2   11   23 o   77.497   2.2350   59.994   3.4556   61.329   5.0911   58.855   4.7056   78.294   3.2513   76.701   3.0675 1.593246 4.469954 
1 1 1    2   11   24 o  192.787   1.4275  370.862   5.4951  387.048   8.0555  356.774   7.5150  196.711   2.0475  188.863   1.9895 7.848343 2.854946 
1 1 1    2   11   25 o   55.381   2.9486   30.832   3.2392   26.125   4.5538   35.654   4.6087   51.079   4.4575   59.682   3.8610 -8.602745 5.897193 
1 1 1    2   11   26 o  311.141   1.7560  967.766   10.920  987.539   15.797  949.669   15.112  314.180   2.5139  308.101   2.4525 6.079651 3.512050 
1 1 1    2   11   27 o  120.941   1.6831  145.805   4.0083  143.372   5.2088  149.339   6.2766  119.713   2.1755  122.169   2.5688 -2.455521 3.366265 
1 1 1    2   11   28 o  175.852   1.4291  309.325   5.0248  299.329   7.0600  319.587   7.1533  172.973   2.0408  178.732   2.0011 -5.758789 2.858196 
1 1 1    2   11   29 o   65.560   2.2496   43.034   2.9448   42.966   4.2878   43.096   4.0513   65.509   3.2727   65.612   3.0873 -0.1032562 4.499151 
1 1 1    2   11   30 o   94.165   1.8772   88.500   3.5199   86.157   4.7344   91.396   5.2634   92.779   2.5515   95.551   2.7542 -2.772438 3.754429 
1 1 1    2   11   31 o   51.178   2.7116   26.336   2.7660   24.872   4.0066   27.669   3.8232   49.809   4.0220   52.547   3.6379 -2.737862 5.423117 
1 1 1    2   11   32 o   69.141   2.5174   46.441   3.3129   52.616   5.7819   43.423   4.0422   72.439   3.9909   65.843   3.0696 6.595688 5.034810 
1 1 1    2   11   33 o   25.918   4.9802   6.9803   2.7534   4.3508   3.9393   9.4920   3.8500   21.742   7.4796   30.095   6.5777 -8.353281 9.960440 
1 1 1    2   11   34 o   31.562   5.2848   10.410   3.2966   12.321   4.8085   8.7159   4.5284   34.277   7.2386   28.847   7.7018 5.429773 10.56952 
1 1 1    2   11   35 o  138.491   1.7633  192.166   4.8807  189.306   7.0025  194.869   6.8064  137.484   2.5467  139.498   2.4396 -2.013977 3.526639 
1 1 1    2   11   36 o   17.992   5.0670   1.5204   2.7388   2.7054   4.1654   0.6181   3.6349   19.717   7.5448   16.267   6.7656 3.449604 10.13391 
1 1 1    2   11   37 o   97.179   1.8859   94.533   3.6631   97.524   5.2978   91.793   5.0704   98.649   2.6852   95.709   2.6489 2.939995 3.771824 
1 1 1    2   11   38 o  130.046   1.6884  169.317   4.3884  172.926   6.3469  166.012   6.0743  131.369   2.4157  128.722   2.3595 2.647293 3.376780 
1 1 1    2   11   39 o   81.667   2.3608   66.352   3.8284   62.398   5.0638   71.626   5.8490   78.863   3.2105   84.471   3.4621 -5.607552 4.721637 
1 1 1    2   11   40 o   27.621   5.7645   7.3951   3.4453   11.234   5.4577   4.8516   4.4423   32.415   8.3648   22.827   7.9341 9.588253 11.52906 
1 1 1    2   11   41 o   39.484   4.9291   16.181   3.7885   16.302   5.6664   16.084   5.0945   39.251   7.4869   39.718   6.4133 -0.4676743 9.858197 
1 1 1    2   11   42 o   24.405   5.8345   5.3233   3.8768   9.4011   4.8855  -1.6104   6.3706   29.663   8.0361   19.147   8.4609 10.51670 11.66899 
1 1 1    2   11   43 o   48.810   4.3344   22.898   3.9827   28.893   7.2323   20.289   4.7713   52.977   6.8259   44.642   5.3439 8.334709 8.668895 
1 1 1    2   11   44 o   31.682   5.4464   10.817   3.3969   12.036   5.2029   9.9112   4.4847   33.176   7.9363   30.187   7.4611 2.988504 10.89281 
1 1 1    2   11   45 o   31.387   5.3601   11.169   3.5020   14.409   4.5834   6.6249   5.4285   37.257   6.1510   25.517   8.7800 11.74040 10.72023 
1 1 1    2   11   46 o   25.565   5.1069   6.5403   3.1150   1.5079   4.3164   12.010   4.4999   18.037   7.4260   33.093   7.0127 -15.05580 10.21389 
1 1 1    2   11   47 o   46.229   3.3933   22.124   3.1280   21.333   4.5491   22.833   4.3080   45.376   5.0126   47.082   4.5750 -1.706188 6.786537 
1 1 1    2   11   48 o   23.815   5.7754   5.9783   3.4275   3.6139   5.1777   7.8226   4.5728   21.242   8.3467   26.389   7.9846 -5.146738 11.55086 
1 1 1    2   11   49 o   43.741   5.5480   22.400   4.6004   14.501   6.5082   30.288   6.5036   34.482   9.2453   53.000   6.1355 -18.51727 11.09597 
1 1 1    2   11   50 o   18.421   5.7886  -1.5315   4.4900  -6.2577   6.3544   3.1811   6.3452   15.444   7.3784   21.397   8.9214 -5.952367 11.57724 
1 1 1    2   11   51 o   32.305   7.6619   13.330   5.4800   19.330   9.9583   10.724   6.5632   35.936   11.897   28.675   9.6582 7.261805 15.32377 
1 1 1    2   11   52 o   26.610   6.2299   7.4579   4.8192   16.975   6.8142  -2.0666   6.8167   35.606   9.4211   17.613   8.1541 17.99376 12.45976 
1 1 1    2   11   53 o   24.307   6.3174   5.5728   4.7925   13.999   6.8224  -2.6357   6.7338   31.542   9.7955   17.071   7.9803 14.47100 12.63479 
1 1 1    2   11   54 o   20.547   6.2949   3.8486   4.8058   4.9256   6.6581   2.6772   6.9437   21.279   9.0185   19.814   8.7845 1.465712 12.58972 
1 1 1    2   12    0 o  445.933   3.8491  2000.24   32.442  1961.92   55.600  2020.02   39.947  442.592   6.2840  449.274   4.4467 0.000000 0.000000 
1 1 1    2   12    1 o  313.332   1.6052  981.765   10.057  969.860   14.060  994.238   14.393  311.388   2.2576  315.276   2.2825 -3.888306 3.210429 
1 1 1    2   12    2 o  207.156   1.2571  427.507   5.1330  439.002   8.0145  419.512   6.6838  209.505   1.9127  204.807   1.6317 4.698502 2.514169 
1 1 1    2   12    3 o  337.948   1.8479  1140.72   12.346  1131.08   16.239  1153.92   19.005  336.267   2.4146  339.628   2.7980 -3.360809 3.695774 
1 1 1    2   12    4 o  234.499   1.5506  548.522   6.8414  545.611   8.3503  554.466   11.932  233.564   1.7876  235.433   2.5341 -1.868729 3.101135 
1 1 1    2   12    5 o  350.570   2.1696  1228.05   14.330  1225.02   17.526  1234.15   24.891  349.947   2.5041  351.192   3.5438 -1.245392 4.339232 
1 1 1    2   12    6 o  479.645   2.5649  2300.18   24.274  2290.29   31.796  2313.99   37.583  478.436   3.3229  480.853   3.9080 -2.417297 5.129726 
1 1 1    2   12    7 o  365.027   1.8485  1333.01   13.493  1339.09   18.919  1326.72   19.248  365.876   2.5854  364.179   2.6427 1.697021 3.697073 
1 1 1    2   12    8 o  536.580   2.6400  2880.10   28.321  2849.42   39.421  2912.82   40.713  533.632   3.6937  539.528   3.7730 -5.896301 5.280055 
1 1 1    2   12    9 o  204.020   1.2708  417.156   5.1749  394.040   7.4098  439.166   7.2303  198.490   1.8665  209.550   1.7252 -11.05988 2.541701 
1 1 1    2   12   10 f  303.097   1.7047  919.401   10.249  914.709   15.504  923.043   13.658  302.405   2.5635  303.788   2.2479 -1.382935 3.409501 
1 1 1    2   12   11 o  647.600   3.4140  4201.32   43.850  4231.26   58.481  4162.86   66.275  650.270   4.4967  644.929   5.1382 5.341125 6.827969 
1 1 1    2   12   12 o  284.484   1.5202  809.395   8.6494  813.016   12.282  805.831   12.183  285.115   2.1538  283.853   2.1460 1.262604 3.040435 
1 1 1    2   12   13 o  367.121   1.8809  1347.86   13.809  1359.47   19.702  1336.64   19.361  368.675   2.6720  365.567   2.6481 3.107758 3.761900 
1 1 1    2   12   14 o  208.593   1.3426  435.480   5.5603  432.379   8.3690  437.932   7.4397  207.927   2.0125  209.260   1.7776 -1.333252 2.685150 
1 1 1    2   12   15 o  372.119   2.2260  1382.87   16.541  1421.97   24.210  1348.63   22.652  377.043   3.2105  367.195   3.0844 9.848389 4.452083 
1 1 1    2   12   16 o  220.789   1.3299  487.531   5.8722  486.691   8.3492  488.354   8.2605  220.601   1.8924  220.978   1.8691 -0.3766327 2.659805 
1 1 1    2   12   17 o  294.864   1.7530  872.584   10.272  899.171   13.890  840.491   15.260  299.841   2.3162  289.887   2.6321 9.954803 3.506093 
1 1 1    2   12   18 o  205.180   1.3374  420.951   5.4875  413.717   7.7013  428.411   7.8210  203.390   1.8932  206.971   1.8894 -3.580261 2.674717 
1 1 1    2   12   19 o  491.348   2.6727  2417.03   26.028  2428.27   34.612  2402.42   39.487  492.678   3.5126  490.018   4.0291 2.659912 5.345321 
1 1 1    2   12   20 o  270.905   1.5686  733.931   8.4973  738.054   12.152  729.987   11.886  271.649   2.2368  270.161   2.1998 1.487854 3.137248 
1 1 1    2   12   21 f  112.002   1.5042  125.325   3.3675  130.223   4.8572  120.790   4.6729  114.107   2.1284  109.896   2.1261 4.210258 3.008343 
1 1 1    2   12   22 o  113.255   1.8875  128.543   4.1716  127.204   6.6580  129.408   5.3525  112.765   2.9522  113.745   2.3528 -0.9800797 3.775061 
1 1 1    2   12   23 o  203.602   1.4383  414.568   5.8558  417.941   8.3698  411.333   8.1955  204.413   2.0473  202.792   2.0207 1.621735 2.876535 
1 1 1    2   12   24 o  221.415   1.4859  490.392   6.5797  483.655   9.2979  497.151   9.3124  219.891   2.1142  222.938   2.0885 -3.047440 2.971846 
1 1 1    2   12   25 o  175.247   1.7866  304.560   5.7467  313.990   10.546  300.577   6.8536  177.144   2.9767  173.349   1.9768 3.795654 3.573272 
1 1 1    2   12   26 o  124.412   1.4888  154.784   3.7008  155.989   5.3661  153.691   5.1106  124.873   2.1486  123.952   2.0615 0.9214096 2.977670 
1 1 1    2   12   27 o  187.728   1.5554  351.147   5.7737  343.384   7.5751  361.909   8.9188  185.268   2.0444  190.188   2.3447 -4.919662 3.110817 
1 1 1    2   12   28 o  221.694   1.4834  491.605   6.5745  495.668   9.4457  487.786   9.1565  222.581   2.1219  220.807   2.0734 1.774353 2.966704 
1 1 1    2   12   29 o  154.297   1.4357  238.078   4.4263  240.785   6.4141  235.617   6.1160  155.133   2.0673  153.462   1.9927 1.671005 2.871335 
1 1 1    2   12   30 o   76.729   2.1446   58.224   3.2591   54.063   4.2655   64.060   5.0515   73.481   2.9025   79.978   3.1581 -6.496513 4.289262 
1 1 1    2   12   31 o   41.816   3.4761   16.995   2.8605   21.321   4.5419   14.151   3.6827   46.085   4.9277   37.546   4.9042 8.539341 6.952245 
1 1 1    2   12   32 o  134.514   1.6836  180.899   4.5232  185.359   6.5995  176.948   6.2116  136.073   2.4250  132.955   2.3360 3.118027 3.367113 
1 1 1    2   12   33 o   88.819   1.8250   79.173   3.2338   75.687   4.6746   82.373   4.4784   86.935   2.6885   90.704   2.4687 -3.768921 3.650019 
1 1 1    2   12   34 o   99.793   1.9008   98.736   3.7173  104.616   5.9521   94.976   4.7598  102.191   2.9122   97.395   2.4435 4.796333 3.801582 
1 1 1    2   12   35 o  128.750   1.6048  165.984   4.1322  164.219   5.8504  167.742   5.8372  128.065   2.2842  129.434   2.2549 -1.368713 3.209665 
1 1 1    2   12   36 o  134.294   1.6014  180.523   4.3002  184.411   6.1567  176.819   6.0088  135.705   2.2684  132.882   2.2609 2.822250 3.202728 
1 1 1    2   12   37 o   49.145   3.5101   24.238   3.4058   23.725   4.4518   24.963   5.2887   48.548   4.5850   49.743   5.3160 -1.194992 7.020113 
1 1 1    2   12   38 o   86.074   2.3503   73.346   3.9376   78.731   6.4447   70.138   4.9741   88.527   3.6399   83.620   2.9742 4.907440 4.700544 
1 1 1    2   12   39 o   20.312   5.6802   2.4088   3.4110   2.7546   4.5464   1.9634   5.1591   20.287   7.8534   20.338   8.2088 -0.5113983E-01 11.36041 
1 1 1    2   12   40 o   40.072   4.5766   17.002   3.4714   14.423   5.3157   18.919   4.5838   36.910   7.4619   43.235   5.3010 -6.324547 9.153201 
1 1 1    2   12   41 o   67.024   2.7567   44.848   3.6285   47.364   5.7673   43.200   4.6682   68.525   4.2082   65.523   3.5623 3.001762 5.513462 
1 1 1    2   12   42 o  102.292   2.0119  105.191   4.1115   99.853   5.8300  110.472   5.7992   99.696   2.9239  104.889   2.7644 -5.192787 4.023831 
1 1 1    2   12   43 o   50.332   3.7046   25.177   3.6760   29.757   5.8303   22.155   4.7360   54.009   5.3976   46.655   5.0756 7.353985 7.409162 
1 1 1    2   12   44 o   85.169   2.1902   73.160   3.7306   72.703   5.2850   73.614   5.2669   84.900   3.1124   85.438   3.0823 -0.5375824 4.380415 
1 1 1    2   12   45 o   47.119   3.8108   22.858   3.5567   22.699   4.7103   23.069   5.4248   47.024   5.0083   47.214   5.7449 -0.1895027 7.621525 
1 1 1    2   12   46 o   24.257   5.4051   6.2484   3.0968   8.8634   4.2792   3.3731   4.4871   28.193   7.4687   20.321   7.8153 7.872400 10.81014 
1 1 1    2   12   47 o   18.182   5.3408   0.4029   3.3263   4.1611   5.1012  -2.3770   4.3872   21.770   8.3439   14.594   6.6692 7.176129 10.68170 
1 1 1    2   12   48 o   23.093   6.1646   5.0225   3.8465   5.4160   5.9938   4.7470   5.0155   23.857   9.0733   22.330   8.3478 1.527735 12.32924 
1 1 1    2   12   49 o   14.726   4.9591  -5.7313   3.9727  -6.3477   5.2127  -4.8773   6.1359   13.620   6.5487   15.832   7.4489 -2.212345 9.918223 
1 1 1    2   12   50 o   21.306   6.2516   3.1761   4.4047   4.8225   6.3292   1.6298   6.1337   22.782   9.1347   19.830   8.5375 2.952406 12.50328 
1 1 1    2   12   51 o   21.603   6.4966   2.9266   5.2905  -5.3290   9.3153   6.8574   6.4278   18.983   9.0265   24.223   9.3460 -5.239374 12.99323 
1 1 1    2   12   52 o   23.968   6.6274   6.7673   4.6965   8.8742   6.5326   4.5133   6.7569   26.005   9.5622   21.931   9.1791 4.074467 13.25485 
1 1 1    2   12   53 o   25.669   7.2908   5.7146   5.6396   0.2681   6.8274   17.413   10.006   18.797   8.5010   32.541   11.847 -13.74434 14.58156 
1 1 1    2   13    0 o  221.674   1.7360  491.128   7.6878  503.803   11.150  479.642   10.614  224.397   2.4852  218.951   2.4245 0.000000 0.000000 
1 1 1    2   13    1 o  157.909   1.0951  249.585   3.4223  247.962   5.2244  250.806   4.5294  157.457   1.6590  158.360   1.4301 -0.9033203 2.190292 
1 1 1    2   13    2 o  337.482   1.7194  1138.92   11.602  1124.03   16.190  1154.63   16.635  335.216   2.4149  339.747   2.4482 -4.530731 3.438825 
1 1 1    2   13    3 o  192.874   1.1221  371.992   4.3279  368.840   6.0580  375.277   6.1850  192.040   1.5773  193.708   1.5965 -1.668106 2.244220 
1 1 1    2   13    4 o  596.184   3.5641  3576.07   40.350  3614.50   49.925  3503.68   68.519  600.947   4.1538  591.422   5.7927 9.525513 7.128114 
1 1 1    2   13    5 o  234.001   1.2859  547.613   6.0174  544.727   8.4492  550.583   8.5719  233.375   1.8102  234.626   1.8267 -1.250656 2.571733 
1 1 1    2   13    6 o  402.363   2.1789  1621.89   17.421  1599.66   26.074  1639.81   23.414  399.859   3.2604  404.868   2.8915 -5.009308 4.357873 
1 1 1    2   13    7 o  477.714   2.3707  2283.30   22.649  2294.16   31.914  2272.28   32.149  478.860   3.3323  476.569   3.3730 2.291473 4.741460 
1 1 1    2   13    8 o  465.013   2.3113  2163.33   21.494  2171.69   30.286  2154.85   30.510  465.919   3.2501  464.107   3.2870 1.812378 4.622501 
1 1 1    2   13    9 o  289.017   1.6544  836.170   9.4065  839.410   12.258  831.529   14.671  289.703   2.1155  288.330   2.5442 1.373260 3.308814 
1 1 1    2   13   10 o  285.536   1.6308  814.216   9.2140  807.162   12.150  823.765   14.136  284.086   2.1384  286.986   2.4628 -2.900299 3.261594 
1 1 1    2   13   11 o  160.640   1.0849  257.846   3.4839  266.656   5.0139  249.622   4.8444  163.291   1.5353  157.989   1.5332 5.301773 2.169713 
1 1 1    2   13   12 o  295.913   1.6978  876.654   9.9677  868.726   15.045  882.857   13.307  294.716   2.5525  297.109   2.2395 -2.393127 3.395638 
1 1 1    2   13   13 o  121.861   1.1895  148.515   2.8973  155.307   4.1195  141.866   4.0756  124.618   1.6529  119.103   1.7109 5.514969 2.378917 
1 1 1    2   13   14 o  263.915   1.5783  696.763   8.2508  697.788   10.942  695.411   12.562  264.143   2.0712  263.688   2.3820 0.4548035 3.156535 
1 1 1    2   13   15 o   61.163   1.9128   37.343   2.2296   37.654   3.7854   37.178   2.7589   61.355   3.0848   60.970   2.2625 0.3852272 3.825548 
1 1 1    2   13   16 o  145.672   1.2022  211.079   3.4919  227.005   5.1929  197.932   4.7179  150.661   1.7234  140.683   1.6768 9.977966 2.404487 
1 1 1    2   13   17 o  305.929   1.7951  936.328   10.894  937.964   14.519  934.220   16.481  306.239   2.3705  305.620   2.6963 0.6187134 3.590181 
1 1 1    2   13   18 o  237.989   1.5779  567.286   7.4250  571.973   9.8106  561.001   11.360  239.144   2.0512  236.834   2.3983 2.310318 3.155850 
1 1 1    2   13   19 o  394.884   2.2215  1559.33   17.355  1556.34   22.910  1563.36   26.584  394.449   2.9041  395.319   3.3624 -0.8701172 4.442913 
1 1 1    2   13   20 o   14.881   4.3631  -3.3235   2.6374   3.3304   3.7912  -9.5635   3.6714   20.154   7.2968   9.6081   4.7856 10.54593 8.726121 
1 1 1    2   13   21 o   49.039   2.7952   24.071   2.7403   23.624   3.9071   24.503   3.8445   48.591   4.0205   49.487   3.8843 -0.8961678 5.590364 
1 1 1    2   13   22 o  204.771   1.7852  418.693   7.1538  423.020   11.385  415.869   9.1960  205.637   2.7682  203.904   2.2550 1.733032 3.570395 
1 1 1    2   13   23 o  158.130   1.4259  250.217   4.5073  245.935   6.4432  254.320   6.3077  156.804   2.0545  159.456   1.9779 -2.652084 2.851857 
1 1 1    2   13   24 o  208.476   1.6564  434.762   6.9052  423.649   9.7272  446.051   9.8040  205.790   2.3634  211.162   2.3214 -5.372253 3.312817 
1 1 1    2   13   25 o  239.783   1.6735  573.767   7.8634  582.237   12.476  568.185   10.128  241.238   2.5859  238.328   2.1249 2.910385 3.346910 
1 1 1    2   13   26 o  124.037   1.4910  153.837   3.6964  155.847   5.3387  151.986   5.1230  124.814   2.1387  123.259   2.0781 1.554558 2.982029 
1 1 1    2   13   27 o  174.927   1.4135  306.078   4.9442  308.361   7.0716  303.895   6.9154  175.565   2.0140  174.290   1.9839 1.274902 2.826978 
1 1 1    2   13   28 o  296.662   1.8530  881.558   10.898  886.867   14.507  874.681   16.511  297.704   2.4364  295.621   2.7926 2.083252 3.706035 
1 1 1    2   13   29 o  169.458   1.4252  287.407   4.8282  283.753   6.9044  290.904   6.7544  168.402   2.0500  170.514   1.9806 -2.111862 2.850476 
1 1 1    2   13   30 o  282.754   1.8152  800.517   10.167  801.784   13.486  798.847   15.477  283.033   2.3824  282.474   2.7395 0.5588989 3.630469 
1 1 1    2   13   31 o   71.541   2.3371   51.520   3.3247   45.559   4.7333   57.326   4.6710   67.429   3.5099   75.654   3.0871 -8.225235 4.674288 
1 1 1    2   13   32 o  115.050   1.6776  132.234   3.7993  134.073   5.9422  130.962   4.9413  115.715   2.5676  114.386   2.1599 1.329056 3.355268 
1 1 1    2   13   33 o   66.891   2.4437   45.214   3.2375   51.720   4.5379   38.469   4.6203   71.844   3.1581   61.937   3.7299 9.907722 4.887304 
1 1 1    2   13   34 o  101.844   1.7402  103.922   3.5361  102.982   5.1695  104.749   4.8476  101.406   2.5489  102.282   2.3697 -0.8760986 3.480324 
1 1 1    2   13   35 o  136.885   1.7254  188.049   4.6113  185.848   7.3459  189.480   5.9238  136.200   2.6967  137.570   2.1530 -1.370728 3.450783 
1 1 1    2   13   36 o   74.671   2.2385   56.122   3.3279   50.361   4.7324   61.758   4.6808   70.854   3.3396   78.488   2.9819 -7.634201 4.477084 
1 1 1    2   13   37 o  156.806   1.7166  245.393   5.3258  239.982   7.0006  252.827   8.2059  154.782   2.2614  158.830   2.5832 -4.047195 3.433247 
1 1 1    2   13   38 o   15.633   4.9953  -2.6504   3.3279  -3.7135   4.5008  -1.3682   4.9430   14.327   6.6303   16.939   7.4734 -2.612001 9.990612 
1 1 1    2   13   39 o   15.538   4.9910  -3.3475   3.2605  -0.4600   5.4160  -4.9889   4.0834   18.481   7.9904   12.595   5.9828 5.886296 9.981978 
1 1 1    2   13   40 o   64.936   2.9697   43.220   3.7835   47.547   5.0583   37.725   5.7002   68.747   3.6789   61.125   4.6628 7.622070 5.939373 
1 1 1    2   13   41 o   32.742   5.3663   11.409   3.4517   10.139   4.7517   12.827   5.0225   30.790   7.7230   34.694   7.4527 -3.903883 10.73252 
1 1 1    2   13   42 o   22.515   5.7326   4.2487   3.5147   0.4742   5.4971   6.8586   4.5711   19.308   8.1894   25.722   8.0241 -6.414274 11.46527 
1 1 1    2   13   43 o   43.230   3.8909   19.138   3.3444   21.864   4.7982   16.562   4.6640   46.282   5.1836   40.179   5.8042 6.103817 7.781892 
1 1 1    2   13   44 o   20.454   5.3388   2.3478   3.3359   6.8637   4.5397  -2.9527   4.9184   25.450   8.0080   15.458   7.0628 9.992038 10.67763 
1 1 1    2   13   45 o   47.295   3.6610   22.613   3.4319   26.843   5.2690   19.497   4.5228   51.072   5.1584   43.518   5.1965 7.554890 7.322090 
1 1 1    2   13   46 o   23.968   5.5066   5.8231   3.1381   8.7020   4.6241   3.3652   4.2726   27.871   7.9209   20.064   7.6518 7.807468 11.01324 
1 1 1    2   13   47 o   43.148   4.6609   18.031   3.7127   29.978   6.4993   12.244   4.5234   53.156   6.1134   33.140   7.0372 20.01618 9.321783 
1 1 1    2   13   48 o   21.345   6.1151   2.8678   4.3760   6.1181   5.1540  -5.5268   8.2831   23.982   8.5251   18.708   8.7693 5.274765 12.23020 
1 1 1    2   13   49 o   19.758   5.9681  -0.0303   4.4293   5.6587   6.5750  -4.7571   5.9932   23.881   9.3988   15.635   7.3577 8.246803 11.93621 
1 1 1    2   13   50 o   20.505   5.9793   0.6317   4.4753   7.8919   6.4404  -6.1472   6.2232   25.811   9.4941   15.200   7.2711 10.61101 11.95857 
1 1 1    2   13   51 o   15.294   5.1850  -5.9862   4.5267  -4.9969   6.6012  -6.8643   6.2194   15.965   7.5946   14.623   7.0609 1.341659 10.36992 
1 1 1    2   13   52 o   36.141   5.8772   16.619   4.7896   6.3519   6.6098   27.969   6.9500   23.423   9.3585   48.859   7.1123 -25.43577 11.75438 
1 1 1    2   13   53 f   17.033   5.4473  -1.3806   4.2367  -7.0998   6.6173   2.5923   5.5153   14.893   7.2074   19.173   8.1698 -4.279789 10.89461 
1 1 1    2   14    0 o  372.132   2.6620  1384.92   19.800  1358.02   27.541  1413.69   28.486  368.395   3.7388  375.868   3.7903 0.000000 0.000000 
1 1 1    2   14    1 o  306.082   1.7259  934.458   10.413  952.641   16.230  921.737   13.575  308.598   2.6297  303.565   2.2360 5.032898 3.451781 
1 1 1    2   14    2 o  326.195   1.8062  1060.38   11.617  1041.37   15.141  1087.59   18.114  322.662   2.3463  329.728   2.7468 -7.066650 3.612486 
1 1 1    2   14    3 o  495.769   2.6480  2463.63   26.040  2493.26   34.784  2425.85   39.275  499.188   3.4840  492.351   3.9885 6.836456 5.295912 
1 1 1    2   14    4 o  206.544   1.1886  426.657   4.9100  430.770   6.9507  422.562   6.9368  207.537   1.6746  205.550   1.6874 1.986832 2.377275 
1 1 1    2   14    5 o  548.354   2.6964  3008.35   29.569  3035.45   42.159  2982.11   41.483  550.783   3.8272  545.925   3.7994 4.857361 5.392852 
1 1 1    2   14    6 o   97.833   1.0054   95.985   1.9564   92.988   2.8986   98.493   2.6514   96.426   1.5030   99.240   1.3359 -2.814171 2.010867 
1 1 1    2   14    7 o  260.373   1.4131  677.875   7.3479  675.119   10.112  680.958   10.696  259.813   1.9460  260.932   2.0495 -1.119202 2.826186 
1 1 1    2   14    8 o  576.567   3.0664  3324.86   34.914  3317.24   45.855  3335.39   53.858  575.808   3.9818  577.326   4.6644 -1.518188 6.132797 
1 1 1    2   14    9 o  148.372   1.1346  219.001   3.2148  216.319   3.9799  224.035   5.4534  147.074   1.3530  149.671   1.8218 -2.596741 2.269282 
1 1 1    2   14   10 o  700.585   3.6950  4912.91   51.212  4918.91   67.648  4904.86   78.380  701.125   4.8242  700.045   5.5982 1.079590 7.390055 
1 1 1    2   14   11 o  181.225   1.2424  329.254   4.4831  319.100   6.6028  337.938   6.1064  178.626   1.8482  183.824   1.6609 -5.198257 2.484871 
1 1 1    2   14   12 o  419.214   2.2858  1754.95   18.942  1776.76   29.178  1739.06   24.902  421.453   3.4616  416.974   2.9861 4.478882 4.571596 
1 1 1    2   14   13 o  435.793   2.1988  1897.78   19.152  1946.85   27.716  1852.95   26.494  441.178   3.1412  430.409   3.0778 10.76886 4.397672 
1 1 1    2   14   14 o  373.782   2.0802  1398.51   15.408  1405.58   20.475  1389.30   23.395  374.876   2.7309  372.687   3.1387 2.188416 4.160437 
1 1 1    2   14   15 o  363.380   2.0612  1322.47   14.819  1308.69   22.619  1332.83   19.614  361.714   3.1267  365.046   2.6866 -3.331848 4.122329 
1 1 1    2   14   16 o  321.832   1.7272  1035.89   11.117  1039.48   15.799  1032.37   15.646  322.384   2.4503  321.280   2.4349 1.104614 3.454385 
1 1 1    2   14   17 o  225.976   1.3997  510.532   6.3243  502.790   8.8270  518.698   9.0657  224.217   1.9684  227.736   1.9904 -3.519211 2.799344 
1 1 1    2   14   18 o   85.857   2.2159   76.055   3.3910   79.093   4.0206   68.570   6.3115   88.927   2.2606   82.787   3.8119 6.139908 4.431782 
1 1 1    2   14   19 o  451.519   2.4933  2040.92   22.301  2049.70   29.600  2029.40   33.915  452.655   3.2696  450.383   3.7651 2.273041 4.986614 
1 1 1    2   14   20 o   61.376   2.3305   37.686   2.8606   37.832   4.0347   37.538   4.0564   61.496   3.2804   61.256   3.3110 0.2402115 4.660932 
1 1 1    2   14   21 o  393.378   2.3678  1547.73   18.626  1522.79   26.045  1573.85   26.647  390.135   3.3379  396.621   3.3592 -6.486298 4.735611 
1 1 1    2   14   22 o  346.679   2.0255  1199.42   13.860  1220.71   21.493  1184.26   18.135  349.294   3.0766  344.063   2.6355 5.231018 4.051048 
1 1 1    2   14   23 o  244.454   1.6422  595.341   7.9255  612.702   12.310  583.051   10.358  247.480   2.4871  241.429   2.1451 6.050232 3.284378 
1 1 1    2   14   24 o  365.121   1.9584  1333.65   14.300  1319.18   20.067  1348.57   20.383  363.110   2.7632  367.131   2.7760 -4.021301 3.916830 
1 1 1    2   14   25 o  151.840   1.4190  230.292   4.3037  236.904   6.2793  224.435   5.9103  153.892   2.0402  149.789   1.9729 4.103012 2.838051 
1 1 1    2   14   26 o  121.698   1.6656  148.714   3.9501  145.805   6.3134  150.585   5.0636  120.709   2.6151  122.687   2.0636 -1.978233 3.331269 
1 1 1    2   14   27 o   92.267   1.7250   85.138   3.1792   86.139   4.6246   84.240   4.3777   92.779   2.4923   91.754   2.3856 1.025505 3.449969 
1 1 1    2   14   28 o  138.237   1.5775  191.393   4.3193  192.551   5.7341  189.873   6.5671  138.727   2.0667  137.747   2.3837 0.9799500 3.154907 
1 1 1    2   14   29 o  211.089   1.4789  445.876   6.2432  445.981   8.8680  445.773   8.7910  211.113   2.1003  211.065   2.0825 0.4815674E-01 2.957739 
1 1 1    2   14   30 o   59.506   2.5442   35.182   2.9640   34.077   3.7928   36.916   4.7506   58.327   3.2513   60.685   3.9142 -2.357922 5.088418 
1 1 1    2   14   31 o   95.537   1.8060   91.677   3.4396   97.223   4.7798   85.721   4.9536   98.549   2.4251   92.525   2.6769 6.023613 3.612045 
1 1 1    2   14   32 o   76.014   1.9428   57.858   2.9531   57.180   4.1349   58.563   4.2191   75.561   2.7362   76.468   2.7587 -0.9074402 3.885506 
1 1 1    2   14   33 o   72.830   2.2725   53.649   3.2556   50.157   4.9888   56.239   4.2966   70.732   3.5266   74.929   2.8671 -4.197586 4.544997 
1 1 1    2   14   34 f   85.697   1.9429   73.537   3.3291   75.183   4.7755   71.981   4.6433   86.629   2.7563   84.765   2.7389 1.863930 3.885752 
1 1 1    2   14   35 o   49.341   3.3694   25.050   3.1825   22.404   5.1698   26.664   4.0383   47.148   5.4826   51.534   3.9181 -4.385918 6.738730 
1 1 1    2   14   36 o   87.286   2.0138   76.427   3.5018   75.776   5.1746   76.977   4.7563   86.932   2.9762   87.639   2.7136 -0.7062607 4.027571 
1 1 1    2   14   37 o  160.788   1.5837  258.953   5.0915  260.051   7.2876  257.906   7.1164  161.118   2.2616  160.457   2.2175 0.6604919 3.167346 
1 1 1    2   14   38 o   26.783   5.8381   7.3644   3.4207   7.7779   4.4729   6.7818   5.3091   27.282   7.8022   26.284   8.6867 0.9971561 11.67618 
1 1 1    2   14   39 o  123.294   1.9170  153.233   4.6590  147.983   7.1589  157.089   6.1362  121.418   2.9481  125.171   2.4511 -3.753151 3.833949 
1 1 1    2   14   40 o   58.998   2.8139   35.177   3.3097   33.108   4.7772   37.087   4.5898   57.303   4.1683   60.693   3.7811 -3.389584 5.627793 
1 1 1    2   14   41 f   58.889   2.8545   34.922   3.3506   34.372   4.5399   35.579   4.9657   58.399   3.8870   59.379   4.1813 -0.9798737 5.708949 
1 1 1    2   14   42 o   67.598   2.8049   46.408   3.7429   44.367   5.7020   47.954   4.9616   66.225   4.3050   68.970   3.5969 -2.744423 5.609877 
1 1 1    2   14   43 o   79.489   2.4682   64.443   3.8555   60.242   5.9227   67.532   5.0791   77.134   3.8392   81.843   3.1029 -4.709106 4.936369 
1 1 1    2   14   44 o   53.396   3.4593   28.509   3.6004   32.164   5.9168   26.359   4.5370   55.947   5.2878   50.845   4.4616 5.102112 6.918635 
1 1 1    2   14   45 o   42.806   4.1245   18.997   3.4709   19.475   5.4552   18.672   4.4991   43.109   6.3272   42.503   5.2927 0.6058083 8.249039 
1 1 1    2   14   46 o   17.359   5.3068  -1.0363   3.6035   2.6933   5.0295  -4.9701   5.1654   20.218   8.1279   14.499   6.8255 5.718670 10.61367 
1 1 1    2   14   47 o   28.795   5.9429   9.4803   3.6480   10.469   5.1287   8.4675   5.1901   30.235   8.2528   27.355   8.5535 2.879486 11.88574 
1 1 1    2   14   48 o   32.771   6.4829   8.5615   4.3913   3.1699   5.0536   25.182   8.8729   20.343   8.1601   45.198   10.076 -24.85417 12.96573 
1 1 1    2   14   49 o   20.205   6.1255   1.0451   4.5703   4.6071   6.6238  -2.1915   6.3140   22.897   9.2766   17.513   8.0020 5.383739 12.25101 
1 1 1    2   14   50 o   25.348   7.1193   6.1648   5.1271   11.660   9.0301   3.5502   6.2285   29.426   11.153   21.271   8.8520 8.154873 14.23867 
1 1 1    2   14   51 o   19.425   6.0287   1.4022   4.5559   3.2416   6.3322  -0.5718   6.5600   20.655   8.7762   18.196   8.2681 2.458294 12.05749 
1 1 1    2   14   52 o   15.483   5.3576  -9.1150   5.3155 -10.8749   8.8830  -8.1333   6.6344   16.370   8.0201   14.596   7.1058 1.773370 10.71515 
1 1 1    2   14   53 o   25.778   6.5297   8.2134   4.8394   15.080   6.8958   1.5491   6.7933   32.248   9.8147   19.308   8.6151 12.94065 13.05943 
1 1 1    2   15    0 o  173.345   2.1564  300.653   7.4736  300.653   7.4736  300.653   7.4736  173.345   2.1564  173.345   2.1564 0.000000 0.000000 
1 1 1    2   15    1 o  212.004   1.3020  450.885   5.5001  469.479   7.5611  429.988   8.0154  216.662   1.7449  207.346   1.9329 9.315445 2.603968 
1 1 1    2   15    2 o  132.934   1.0945  176.184   2.8534  173.995   3.6784  179.490   4.5214  131.902   1.3944  133.967   1.6875 -2.064102 2.189051 
1 1 1    2   15    3 o  490.147   2.4285  2402.22   23.797  2361.63   33.085  2445.72   34.253  485.862   3.4048  494.432   3.4639 -8.570770 4.857077 
1 1 1    2   15    4 o  172.667   1.0909  298.151   3.7668  297.280   5.2914  299.046   5.3635  172.411   1.5345  172.922   1.5508 -0.5110931 2.181723 
1 1 1    2   15    5 o  170.004   1.2965  288.758   4.2041  289.996   7.1176  288.096   5.2101  170.280   2.0900  169.727   1.5349 0.5529938 2.593024 
1 1 1    2   15    6 o   97.564   0.9786   95.191   1.9095   95.449   2.7063   94.935   2.6945   97.695   1.3851   97.432   1.3828 0.2633133 1.957153 
1 1 1    2   15    7 o  379.009   2.0848  1438.61   15.708  1420.40   23.465  1453.39   21.144  376.828   3.1135  381.190   2.7734 -4.361542 4.169603 
1 1 1    2   15    8 o  365.081   2.0155  1336.07   14.569  1354.66   19.359  1311.79   22.124  368.022   2.6302  362.140   3.0546 5.882111 4.030972 
1 1 1    2   15    9 o  300.633   1.5955  902.295   9.5680  882.651   13.008  925.451   14.123  297.076   2.1893  304.190   2.3214 -7.114807 3.190944 
1 1 1    2   15   10 o   33.229   2.4781   11.360   1.4135   11.677   1.6371   10.431   2.8020   34.169   2.3956   32.289   4.3388 1.879787 4.956247 
1 1 1    2   15   11 o  126.490   1.2328  158.700   2.9989  155.365   3.7380  164.724   5.0236  124.642   1.4995  128.339   1.9572 -3.697075 2.465561 
1 1 1    2   15   12 o   59.477   1.4542   35.834   1.7055   39.052   2.2979   31.886   2.5449   62.489   1.8386   56.464   2.2536 6.024284 2.908448 
1 1 1    2   15   13 o  296.036   1.7283  879.000   10.166  900.294   13.714  853.028   15.146  300.030   2.2855  292.042   2.5931 7.987305 3.456551 
1 1 1    2   15   14 o  257.026   1.4632  660.620   7.5209  655.842   10.547  665.563   10.728  256.080   2.0593  257.971   2.0792 -1.890594 2.926432 
1 1 1    2   15   15 f  345.635   1.9965  1194.38   13.611  1197.99   21.087  1191.79   17.819  346.077   3.0466  345.193   2.5811 0.8836975 3.992965 
1 1 1    2   15   16 o  318.818   1.7262  1016.58   11.006  1023.11   15.634  1010.17   15.497  319.832   2.4441  317.804   2.4382 2.028046 3.452301 
1 1 1    2   15   17 o  469.711   2.3799  2207.01   22.356  2218.84   31.765  2195.40   31.470  470.958   3.3724  468.464   3.3589 2.494110 4.759729 
1 1 1    2   15   18 o  406.890   2.6064  1659.80   19.950  1666.56   24.402  1646.16   34.645  408.174   2.9892  405.606   4.2707 2.568390 5.212889 
1 1 1    2   15   19 o  456.481   2.3309  2084.49   21.280  2078.65   29.995  2090.42   30.193  455.837   3.2901  457.125   3.3025 -1.287994 4.661728 
1 1 1    2   15   20 o  341.967   1.9997  1166.22   13.504  1147.83   17.680  1191.97   20.923  338.750   2.6096  345.185   3.0306 -6.435028 3.999348 
1 1 1    2   15   21 o  170.643   1.7320  289.140   5.8106  302.634   9.1885  280.147   7.5009  173.932   2.6414  167.354   2.2410 6.578064 3.463989 
1 1 1    2   15   22 o   99.284   1.6435   98.618   3.2625   99.143   4.5686   98.072   4.6606   99.555   2.2945   99.014   2.3535 0.5404358 3.286903 
1 1 1    2   15   23 o   85.513   2.0001   73.094   3.4187   76.699   4.9144   69.713   4.7588   87.555   2.8065   83.472   2.8505 4.083122 4.000213 
1 1 1    2   15   24 o  208.656   1.4415  435.540   6.0148  432.905   8.5553  438.115   8.4579  208.031   2.0563  209.280   2.0207 -1.249420 2.882967 
1 1 1    2   15   25 o  185.339   1.3996  343.598   5.1876  345.470   7.4001  341.790   7.2743  185.834   1.9910  184.843   1.9677 0.9915161 2.799295 
1 1 1    2   15   26 o   85.327   1.9834   72.867   3.3006   72.872   5.2905   72.864   4.2232   85.321   3.1003   85.332   2.4745 -0.1129913E-01 3.966799 
1 1 1    2   15   27 o  122.566   1.4786  150.449   3.6190  147.266   5.2338  153.365   5.0096  121.321   2.1570  123.812   2.0231 -2.490669 2.957258 
1 1 1    2   15   28 o  200.558   1.5753  403.823   6.2643  413.255   8.3847  391.906   9.4244  203.227   2.0629  197.889   2.3812 5.338318 3.150521 
1 1 1    2   15   29 f  134.634   1.4602  181.383   3.9317  181.279   5.5450  181.489   5.5756  134.595   2.0599  134.673   2.0701 -0.7742310E-01 2.920324 
1 1 1    2   15   30 o  127.168   1.9008  163.208   4.7452  169.287   6.2130  154.698   7.3511  130.049   2.3887  124.288   2.9573 5.761215 3.801516 
1 1 1    2   15   31 o   37.040   3.7007   13.792   2.7177   16.312   3.9305   11.484   3.7617   40.294   4.8773   33.785   5.5672 6.509472 7.401421 
1 1 1    2   15   32 o   24.154   5.5391   5.6978   3.0816   4.7472   4.3938   6.6181   4.3232   22.796   7.8938   25.512   7.7726 -2.716558 11.07811 
1 1 1    2   15   33 o   37.074   4.2284   15.421   2.8168   7.7266   4.1262   22.136   3.8549   27.187   7.3942   46.962   4.1043 -19.77477 8.456881 
1 1 1    2   15   34 o   77.798   2.0979   60.718   3.2606   57.629   4.6250   63.770   4.5974   75.824   3.0498   79.772   2.8816 -3.947693 4.195810 
1 1 1    2   15   35 f  130.771   1.6227  171.427   4.2385  167.311   6.1053  175.255   5.8889  129.249   2.3618  132.293   2.2257 -3.044327 3.245300 
1 1 1    2   15   36 o   45.909   3.3949   21.230   3.0923   24.940   4.4692   17.823   4.2832   49.778   4.4891   42.041   5.0941 7.736919 6.789853 
1 1 1    2   15   37 o  113.638   1.7820  129.411   4.0499  130.388   5.7418  128.444   5.7131  114.065   2.5169  113.211   2.5232 0.8542404 3.563911 
1 1 1    2   15   38 o   64.840   3.0847   42.355   3.9943   39.404   5.6083   45.394   5.6900   62.534   4.4842   67.146   4.2370 -4.612118 6.169327 
1 1 1    2   15   39 o   28.962   5.6969   8.8750   3.4142   8.6833   4.6972   9.0897   4.9713   28.635   7.9339   29.288   8.1776 -0.6532917 11.39383 
1 1 1    2   15   40 o   45.089   4.5953   21.504   3.7932   22.586   4.7146   19.519   6.3871   47.235   4.9906   42.942   7.7175 4.292519 9.190520 
1 1 1    2   15   41 o   76.499   3.0095   60.003   4.4966   64.052   5.8884   54.338   6.9647   79.735   3.6925   73.262   4.7532 6.472908 6.018935 
1 1 1    2   15   42 o   41.632   4.7413   19.812   3.5430   12.003   5.4795   25.422   4.6445   33.220   8.2697   50.044   4.6405 -16.82344 9.482697 
1 1 1    2   15   43 o   30.310   5.2857   9.9791   3.1898   11.037   4.6043   9.0026   4.4233   31.868   7.3659   28.752   7.5826 3.116167 10.57131 
1 1 1    2   15   44 o   43.428   5.0093   20.481   3.7767   19.321   7.0187   20.954   4.4807   41.663   8.7062   45.193   4.9573 -3.530159 10.01861 
1 1 1    2   15   45 o   19.533   5.4160   2.8138   3.0866   2.4036   4.2971   3.2510   4.4364   18.946   7.5532   20.120   7.7641 -1.174244 10.83202 
1 1 1    2   15   46 o   38.245   5.5583   16.485   4.0932   17.269   5.2797   15.303   6.4805   40.233   6.5614   36.257   8.9737 3.975952 11.11660 
1 1 1    2   15   47 o   27.677   5.9689   7.0856   3.9380   2.0447   5.0276   15.087   6.3343   19.401   8.0055   35.953   8.8557 -16.55210 11.93780 
1 1 1    2   15   48 o   26.537   6.8941   4.5762   5.0102  -1.0153   6.0992   16.178   8.7857   18.046   8.1045   35.027   11.155 -16.98154 13.78813 
1 1 1    2   15   49 o   37.168   6.3220   17.049   4.6724   14.405   6.6718   19.593   6.5456   33.813   9.4841   40.522   8.3620 -6.708782 12.64398 
1 1 1    2   15   50 o   31.346   7.2493   10.784   5.3325   23.105   9.3944   4.9266   6.4771   40.205   11.247   22.487   9.1502 17.71737 14.49870 
1 1 1    2   15   51 o   19.408   5.9413   0.3611   4.5775   6.1952   6.4829  -5.4397   6.4643   23.299   9.2809   15.518   7.4204 7.780540 11.88263 
1 1 1    2   15   52 o   28.275   7.2724   11.739   5.5028   8.2972   9.2523   13.623   6.8451   25.495   10.709   31.054   9.8416 -5.559546 14.54470 
1 1 1    2   15   53 o   29.908   7.0169   13.824   4.8931   14.712   7.1261   13.032   6.7307   30.674   10.064   29.142   9.7807 1.531845 14.03373 
1 1 1    2   16    0 o  191.428   1.6445  366.647   6.2939  365.900   8.9316  367.384   8.8705  191.234   2.3360  191.623   2.3153 0.000000 0.000000 
1 1 1    2   16    1 o  132.674   1.1255  177.339   2.9564  187.002   3.9770  165.405   4.4198  136.744   1.4542  128.604   1.7184 8.140488 2.251098 
1 1 1    2   16    2 o  115.197   1.2809  131.419   2.8426  128.044   3.5476  137.472   4.7513  113.152   1.5676  117.241   2.0263 -4.088486 2.561885 
1 1 1    2   16    3 f  134.691   1.0955  180.185   2.9241  190.302   4.4965  172.771   3.8493  137.944   1.6298  131.438   1.4643 6.506165 2.190994 
1 1 1    2   16    4 o  178.886   1.1243  320.027   4.0223  320.054   5.6723  319.999   5.7047  178.894   1.5854  178.878   1.5946 0.1553345E-01 2.248574 
1 1 1    2   16    5 o  253.124   1.3930  640.721   7.0514  636.654   9.8847  644.934   10.062  252.306   1.9589  253.941   1.9812 -1.635101 2.786069 
1 1 1    2   16    6 f  333.667   1.7297  1113.01   11.538  1095.46   16.063  1131.72   16.585  330.951   2.4268  336.383   2.4653 -5.432068 3.459304 
1 1 1    2   16    7 o  274.273   1.7897  758.067   9.3829  732.784   15.655  772.242   11.722  270.670   2.8919  277.876   2.1091 -7.206085 3.579303 
1 1 1    2   16    8 o  197.137   1.2146  388.736   4.7719  389.576   6.4856  387.745   7.0461  197.370   1.6430  196.904   1.7892 0.4655762 2.429156 
1 1 1    2   16    9 o  355.944   1.8419  1267.15   13.111  1288.38   18.592  1246.16   18.492  358.910   2.5900  352.979   2.6195 5.930176 3.683738 
1 1 1    2   16   10 o  318.022   2.0055  1012.16   12.286  1009.39   20.306  1013.77   15.432  317.669   3.1961  318.375   2.4235 -0.7059326 4.011026 
1 1 1    2   16   11 f  634.980   3.1190  4033.54   39.604  4012.63   55.486  4055.26   56.547  633.304   4.3807  636.655   4.4410 -3.350952 6.237975 
1 1 1    2   16   12 f  691.266   4.0128  4798.00   50.210  4819.41   59.546  4745.33   93.398  694.061   4.2897  688.471   6.7830 5.590088 8.025628 
1 1 1    2   16   13 o  251.455   1.4467  632.191   7.2737  625.062   10.154  639.706   10.425  249.999   2.0308  252.910   2.0610 -2.911102 2.893358 
1 1 1    2   16   14 o  229.967   1.3892  528.867   6.3894  534.678   9.0752  523.156   8.9972  231.219   1.9625  228.714   1.9669 2.505020 2.778497 
1 1 1    2   16   15 o   98.781   1.6430   97.904   3.1139   96.484   5.1790   98.708   3.8969   98.216   2.6365   99.346   1.9613 -1.130081 3.286030 
1 1 1    2   16   16 o   30.524   3.6356   9.3615   2.1254   6.8290   2.8437   12.567   3.1991   25.610   5.7006   35.438   4.5137 -9.827106 7.271182 
1 1 1    2   16   17 f  105.861   1.4654  112.079   3.1019  111.981   4.3438  112.181   4.4310  105.814   2.0525  105.908   2.0919 -0.9407043E-01 2.930704 
1 1 1    2   16   18 o  414.638   2.6601  1711.38   20.547  1696.42   24.827  1743.91   36.603  411.813   3.0144  417.464   4.3839 -5.651581 5.320279 
1 1 1    2   16   19 o  141.946   1.6807  201.923   4.7553  196.206   6.9599  206.928   6.5125  140.057   2.4847  143.836   2.2639 -3.779053 3.361344 
1 1 1    2   16   20 o  159.667   1.4709  254.585   4.6733  258.940   6.9956  251.076   6.2801  160.897   2.1739  158.438   1.9819 2.458694 2.941757 
1 1 1    2   16   21 o  323.598   1.9296  1042.88   12.313  1075.36   19.215  1020.26   16.037  327.842   2.9306  319.354   2.5109 8.487762 3.859167 
1 1 1    2   16   22 o  305.598   1.9836  934.398   12.124  932.999   17.207  935.776   17.084  305.371   2.8174  305.826   2.7931 -0.4553833 3.967279 
1 1 1    2   16   23 o  232.384   1.4961  540.192   6.9533  537.644   9.8216  542.753   9.8454  231.834   2.1182  232.934   2.1134 -1.099258 2.992184 
1 1 1    2   16   24 o  271.633   1.6145  738.172   8.7709  734.988   12.399  741.359   12.408  271.046   2.2873  272.219   2.2791 -1.172638 3.228959 
1 1 1    2   16   25 o  245.474   1.5383  602.888   7.5520  598.716   10.693  607.041   10.667  244.626   2.1856  246.322   2.1653 -1.696014 3.076600 
1 1 1    2   16   26 o  361.340   2.1266  1309.24   15.198  1291.44   23.212  1322.60   20.107  359.159   3.2315  363.521   2.7655 -4.362610 4.253281 
1 1 1    2   16   27 o  125.617   1.4735  157.966   3.6999  153.781   5.2684  162.040   5.1972  123.973   2.1248  127.261   2.0419 -3.288338 2.946917 
1 1 1    2   16   28 o  144.258   1.4327  208.290   4.1324  204.189   5.8709  212.317   5.8177  142.849   2.0549  145.667   1.9969 -2.817749 2.865399 
1 1 1    2   16   29 o   78.556   2.4905   61.561   3.8463   60.400   4.9777   63.281   6.0592   77.654   3.2051   79.457   3.8129 -1.803246 4.981013 
1 1 1    2   16   30 o  128.816   1.6667  166.474   4.2554  168.992   5.6755  163.240   6.4313  129.940   2.1839  127.691   2.5183 2.248688 3.333354 
1 1 1    2   16   31 o   83.969   1.8705   70.643   3.1370   69.911   4.5440   71.309   4.3361   83.551   2.7193   84.388   2.5691 -0.8379059 3.741023 
1 1 1    2   16   32 o  140.531   1.6642  198.210   4.5809  195.225   7.2243  200.217   5.9242  139.627   2.5870  141.434   2.0943 -1.807281 3.328482 
1 1 1    2   16   33 o   26.715   5.3430   6.8222   3.0265   10.631   4.8323   4.3638   3.8822   31.752   7.6819   21.678   7.4281 10.07415 10.68591 
1 1 1    2   16   34 o   86.404   1.9711   74.829   3.4028   74.294   4.9139   75.322   4.7166   86.102   2.8535   86.705   2.7199 -0.6020660 3.942161 
1 1 1    2   16   35 f   67.844   2.5917   46.401   3.4839   47.722   4.6601   44.728   5.2457   68.963   3.3786   66.724   3.9309 2.238968 5.183338 
1 1 1    2   16   36 o   22.273   5.6253   3.4384   3.3085   7.3928   5.1311   0.6245   4.3284   26.977   8.5180   17.570   7.3499 9.406477 11.25061 
1 1 1    2   16   37 o   38.172   4.2072   14.974   3.1291   13.402   4.4177   16.556   4.4326   35.848   6.3915   40.497   5.4728 -4.648914 8.414461 
1 1 1    2   16   38 o   39.964   5.4096   16.564   4.1162   14.885   5.3400   19.023   6.4613   37.528   7.3775   42.400   7.9137 -4.871197 10.81917 
1 1 1    2   16   39 o   97.445   2.0038   95.218   3.9001   88.588   5.4316  102.274   5.6035   93.940   2.8910  100.951   2.7753 -7.011047 4.007549 
1 1 1    2   16   40 o   42.423   4.5184   18.380   3.8318   17.951   5.4587   18.796   5.3801   41.919   6.5111   42.928   6.2664 -1.009239 9.036715 
1 1 1    2   16   41 o   75.360   2.4291   57.203   3.6602   56.359   5.2111   58.025   5.1422   74.803   3.4832   75.916   3.3868 -1.112350 4.858289 
1 1 1    2   16   42 o   42.044   4.1134   17.749   3.4138   22.297   5.2565   14.432   4.4893   46.632   5.6362   37.456   5.9928 9.176270 8.226800 
1 1 1    2   16   43 o   64.932   2.8552   42.567   3.6972   39.587   5.0053   46.144   5.4848   62.452   4.0073   67.411   4.0682 -4.958542 5.710382 
1 1 1    2   16   44 o   38.738   4.4349   15.952   3.2312   22.430   4.7550   10.395   4.4043   46.696   5.0915   30.781   7.2630 15.91525 8.869838 
1 1 1    2   16   45 o   40.946   4.8093   20.321   3.4878   10.172   5.3713   27.721   4.5862   29.936   8.5463   51.956   4.4135 -22.02031 9.618672 
1 1 1    2   16   46 o   54.406   3.9261   30.777   4.2005   32.783   6.6491   29.444   5.4187   55.663   5.9726   53.149   5.0976 2.513996 7.852272 
1 1 1    2   16   47 o   38.475   5.4633   16.527   4.0194   14.648   5.2434   19.204   6.2590   35.910   7.5406   41.040   7.9076 -5.129795 10.92660 
1 1 1    2   16   48 o   24.324   6.7063   5.5126   5.1890   9.6282   6.4534  -2.0151   8.7278   28.125   9.5772   20.523   9.3901 7.602310 13.41250 
1 1 1    2   16   49 o   43.965   5.6049   22.883   4.7360   28.573   6.7220   17.274   6.6739   50.686   6.6309   37.244   9.0383 13.44187 11.20986 
1 1 1    2   16   50 o   19.431   6.1689  -0.1350   5.1940  -6.2733   8.5501   3.4552   6.5389   17.762   8.5030   21.100   8.9397 -3.337986 12.33772 
1 1 1    2   16   51 o   25.444   6.6072   8.0496   4.5955   4.5588   6.4464   11.657   6.5531   21.756   9.0268   29.132   9.6508 -7.375322 13.21441 
1 1 1    2   16   52 o   21.523   5.9972   1.5938   4.6092  -7.4951   6.3894   11.455   6.6554   14.461   7.0193   28.586   9.7259 -14.12557 11.99436 
1 1 1    2   17    0 o  367.288   2.6650  1349.52   19.570  1361.02   27.914  1338.41   27.444  368.825   3.7851  365.750   3.7526 0.000000 0.000000 
1 1 1    2   17    1 f  263.395   1.6666  693.937   8.7786  700.437   12.372  687.346   12.458  264.638   2.3376  262.153   2.3761 2.485413 3.333147 
1 1 1    2   17    2 o  274.164   1.6146  752.248   8.7523  755.011   11.551  748.521   13.412  274.758   2.1020  273.569   2.4513 1.189392 3.229112 
1 1 1    2   17    3 o  204.283   1.2224  417.309   4.9939  422.004   7.1045  412.723   7.0213  205.419   1.7293  203.148   1.7281 2.271545 2.444738 
1 1 1    2   17    4 o  311.599   1.6390  971.075   10.214  971.086   14.424  971.064   14.467  311.601   2.3145  311.597   2.3214 0.3631592E-02 3.278070 
1 1 1    2   17    5 o  161.056   1.0968  259.137   3.5303  252.687   4.8810  266.214   5.1123  158.956   1.5353  163.156   1.5667 -4.199081 2.193575 
1 1 1    2   17    6 o  339.374   1.8931  1150.86   12.718  1144.42   16.805  1159.51   19.459  338.267   2.4839  340.481   2.8576 -2.213989 3.786264 
1 1 1    2   17    7 o  119.451   1.1216  143.212   2.6627  137.566   3.9503  147.914   3.6046  117.284   1.6841  121.617   1.4820 -4.332153 2.243284 
1 1 1    2   17    8 o  553.399   2.7394  3063.64   30.318  3063.96   42.671  3063.31   43.085  553.430   3.8552  553.369   3.8929 0.6054688E-01 5.478792 
1 1 1    2   17    9 o  230.867   1.5730  535.542   7.1331  519.473   11.107  546.822   9.3057  227.903   2.4368  233.831   1.9898 -5.928024 3.146021 
1 1 1    2   17   10 o  436.364   2.2082  1903.80   19.260  1882.89   26.719  1926.43   27.788  433.872   3.0792  438.856   3.1660 -4.984497 4.416410 
1 1 1    2   17   11 o  130.915   1.1594  171.193   2.9749  170.371   3.8375  172.431   4.7094  130.523   1.4701  131.308   1.7933 -0.7848663 2.318826 
1 1 1    2   17   12 o  462.451   2.5261  2132.80   22.967  2104.58   29.761  2174.35   36.112  458.694   3.2441  466.208   3.8729 -7.514771 5.052141 
1 1 1    2   17   13 o  229.884   1.4451  529.163   6.3507  530.691   7.9012  526.374   10.674  230.358   1.7150  229.411   2.3264 0.9468384 2.890220 
1 1 1    2   17   14 o  351.064   2.0055  1230.98   13.908  1221.53   18.256  1244.06   21.470  349.466   2.6120  352.662   3.0440 -3.195648 4.011039 
1 1 1    2   17   15 o  273.601   1.7328  747.757   9.3235  754.013   14.608  743.457   12.111  274.561   2.6602  272.642   2.2211 1.918945 3.465545 
1 1 1    2   17   16 o  341.075   1.8332  1163.36   12.504  1178.64   17.844  1148.62   17.526  343.275   2.5991  338.876   2.5859 4.398926 3.666411 
1 1 1    2   17   17 o  284.392   1.7562  811.321   9.9177  830.357   13.345  787.834   14.823  288.133   2.3157  280.650   2.6408 7.482330 3.512341 
1 1 1    2   17   18 o  407.729   2.6277  1640.76   19.793  1605.75   23.681  1721.92   36.053  400.650   2.9553  414.807   4.3458 -14.15692 5.255444 
1 1 1    2   17   19 o  480.205   2.4453  2307.28   23.485  2317.58   33.346  2297.14   33.080  481.268   3.4644  479.142   3.4520 2.125885 4.890626 
1 1 1    2   17   20 o  262.860   1.5849  691.100   8.3318  685.831   11.704  696.514   11.864  261.845   2.2349  263.876   2.2479 -2.030853 3.169869 
1 1 1    2   17   21 o  140.915   1.6113  198.711   4.4168  198.319   7.1257  198.955   5.6285  140.797   2.5305  141.033   1.9955 -0.2366028 3.222625 
1 1 1    2   17   22 o   81.512   2.3062   64.017   3.5195   59.869   4.2223   73.462   6.3710   77.355   2.7292   85.668   3.7184 -8.313370 4.612497 
1 1 1    2   17   23 o  183.245   1.4094  335.898   5.1648  335.627   7.3517  336.162   7.2574  183.171   2.0068  183.318   1.9795 -0.1469574 2.818768 
1 1 1    2   17   24 o  188.293   1.4066  354.678   5.2966  355.273   7.5317  354.096   7.4501  188.449   1.9983  188.137   1.9800 0.3118896 2.813111 
1 1 1    2   17   25 o  155.724   1.3933  242.655   4.3384  238.957   6.1692  246.274   6.1023  154.549   1.9959  156.899   1.9447 -2.349930 2.786622 
1 1 1    2   17   26 o   36.428   3.9432   13.037   2.8229   14.804   4.5259   11.912   3.6115   38.398   5.8935   34.457   5.2405 3.940434 7.886447 
1 1 1    2   17   27 o  101.824   1.6298  103.571   3.3155  110.267   4.7980   97.452   4.5867  104.968   2.2855   98.679   2.3241 6.289238 3.259537 
1 1 1    2   17   28 o  117.291   1.5309  137.538   3.5893  141.779   5.1813  133.625   4.9769  119.027   2.1765  115.554   2.1535 3.472519 3.061826 
1 1 1    2   17   29 o   83.683   2.3242   70.804   3.8201   73.971   5.0191   66.442   5.8896   85.944   2.9200   81.421   3.6167 4.522751 4.648342 
1 1 1    2   17   30 o  122.362   1.7151  150.451   4.1525  153.919   5.5213  145.935   6.3005  124.003   2.2263  120.722   2.6095 3.281410 3.430145 
1 1 1    2   17   31 o   66.367   2.5961   44.270   3.4340   42.685   5.0158   45.669   4.7112   65.237   3.8443   67.496   3.4900 -2.259529 5.192177 
1 1 1    2   17   32 o   53.642   2.7531   28.872   2.9503   30.715   4.2056   27.086   4.1399   55.332   3.8003   51.951   3.9844 3.380047 5.506200 
1 1 1    2   17   33 o  123.803   1.6968  152.950   4.1439  156.754   6.4488  150.275   5.4083  125.096   2.5776  122.511   2.2073 2.584869 3.393500 
1 1 1    2   17   34 o  131.705   1.5982  173.435   4.2054  179.446   6.1212  168.063   5.7875  133.860   2.2864  129.549   2.2337 4.310974 3.196444 
1 1 1    2   17   35 o   78.092   2.1643   61.188   3.3776   60.651   4.8640   61.689   4.6937   77.756   3.1278   78.429   2.9924 -0.6733856 4.328642 
1 1 1    2   17   36 o  169.278   1.7099  287.658   5.6956  284.081   8.8597  290.177   7.4356  168.348   2.6314  170.208   2.1843 -1.859131 3.419812 
1 1 1    2   17   37 o   94.105   2.1175   88.872   3.9463   88.688   6.0129   89.010   5.2304   93.998   3.1984   94.212   2.7759 -0.2139664 4.234988 
1 1 1    2   17   38 o   67.997   2.5089   46.282   3.4023   49.157   5.0499   43.893   4.6040   69.915   3.6115   66.079   3.4837 3.836182 5.017879 
1 1 1    2   17   39 o   75.848   2.5857   57.927   3.8931   58.078   5.2018   57.735   5.8698   75.991   3.4226   75.705   3.8768 0.2856674 5.171430 
1 1 1    2   17   40 o   33.847   5.4190   12.359   3.5533   13.006   4.6715   11.471   5.4734   35.050   6.9101   32.645   8.3494 2.404388 10.83799 
1 1 1    2   17   41 o   38.812   4.7458   16.099   3.5038   13.985   5.3918   17.644   4.6099   36.043   7.7046   41.580   5.5435 -5.536800 9.491646 
1 1 1    2   17   42 o   47.524   3.7377   23.416   3.5025   20.947   5.2263   25.429   4.7190   45.109   5.7930   49.940   4.7247 -4.831448 7.475389 
1 1 1    2   17   43 o   18.868   5.3692   2.0497   3.1082   2.0836   4.4330   2.0170   4.3591   18.961   7.6273   18.775   7.5590 0.1857185 10.73840 
1 1 1    2   17   44 o   31.947   4.4773   11.578   3.2108   0.8626   4.5842   21.897   4.4985   17.791   7.5089   46.103   4.8788 -28.31130 8.954644 
1 1 1    2   17   45 o   45.189   5.0561   22.652   4.2017   20.410   6.9503   23.944   5.2747   42.473   8.4821   47.904   5.5056 -5.430168 10.11222 
1 1 1    2   17   46 o   22.531   5.5887   3.7915   3.5731  -1.3536   4.9453   9.4114   5.1684   16.355   7.3225   28.707   8.4449 -12.35231 11.17743 
1 1 1    2   17   47 o   36.898   7.2305   15.003   5.3097   10.570   6.3790   25.005   9.5807   29.579   9.5135   44.217   10.891 -14.63876 14.46094 
1 1 1    2   17   48 o   22.803   6.2073   3.3255   4.5221   10.081   6.4983  -3.0182   6.2971   28.602   9.6104   17.004   7.8588 11.59781 12.41453 
1 1 1    2   17   49 f   25.026   6.6161   7.2560   4.5047   5.4864   6.2586   9.1581   6.4888   23.058   9.1397   26.995   9.5685 -3.936954 13.23221 
1 1 1    2   17   50 o   13.003   4.5503 -11.8948   4.4688  -9.0291   6.0442 -15.3501   6.6369   13.520   6.6219   12.486   6.2428 1.034368 9.100666 
1 1 1    2   17   51 o   22.261   6.4068   4.9143   4.6256   1.8016   6.5748   7.9649   6.5090   19.629   8.6440   24.893   9.4587 -5.264454 12.81355 
1 1 1    2   17   52 o   22.288   6.4371   5.2845   4.6272   8.4096   6.7902   2.5750   6.3225   24.903   9.6064   19.673   8.5710 5.229933 12.87415 
1 1 1    2   18    0 o  413.867   3.6808  1713.47   28.509  1712.05   34.671  1716.45   50.092  413.660   4.1918  414.073   6.0516 0.000000 0.000000 
1 1 1    2   18    1 o  331.238   1.8656  1094.92   12.211  1081.83   16.028  1113.04   18.852  328.887   2.4367  333.590   2.8257 -4.702515 3.731228 
1 1 1    2   18    2 o   78.074   1.2228   60.895   1.9077   64.622   2.7431   57.405   2.6548   80.385   1.7062   75.763   1.7520 4.621643 2.445574 
1 1 1    2   18    3 o  180.155   1.2851  325.152   4.5694  328.175   6.0105  321.012   7.0339  181.150   1.6590  179.160   1.9630 1.990372 2.570144 
1 1 1    2   18    4 o  319.166   2.0617  1014.87   12.350  1007.37   15.030  1030.46   21.670  317.370   2.3678  320.962   3.3758 -3.592834 4.123405 
1 1 1    2   18    5 o   86.585   1.2094   74.907   2.0811   74.381   2.7859   75.571   3.1304   86.242   1.6152   86.928   1.8006 -0.6863327 2.418867 
1 1 1    2   18    6 o  213.172   1.3903  451.240   5.8200  438.188   7.4965  471.044   9.2338  209.321   1.7907  217.023   2.1274 -7.702225 2.780686 
1 1 1    2   18    7 o  597.790   2.9455  3575.04   35.216  3573.29   49.785  3576.79   49.820  597.643   4.1651  597.936   4.1660 -0.2927856 5.891008 
1 1 1    2   18    8 o  245.486   1.7135  601.168   8.0558  608.101   13.541  597.369   10.022  246.574   2.7458  244.399   2.0504 2.175446 3.426920 
1 1 1    2   18    9 o  115.896   1.2422  134.144   2.8622  132.667   3.8341  136.003   4.3017  115.177   1.6644  116.616   1.8444 -1.438530 2.484387 
1 1 1    2   18   10 o  221.574   1.3480  490.680   5.9524  487.305   8.0722  494.701   8.8123  220.740   1.8284  222.408   1.9811 -1.667053 2.695933 
1 1 1    2   18   11 o  149.622   1.3674  222.579   3.9979  217.928   5.1081  229.931   6.4229  147.618   1.7302  151.625   2.1180 -4.007355 2.734871 
1 1 1    2   18   12 o  204.702   1.3900  419.022   5.6888  421.151   8.1589  417.009   7.9361  205.208   1.9880  204.197   1.9432 1.011002 2.779963 
1 1 1    2   18   13 o  324.289   1.7429  1051.94   11.297  1054.73   15.723  1048.95   16.244  324.736   2.4208  323.842   2.5080 0.8931885 3.485791 
1 1 1    2   18   14 o  348.049   2.0227  1212.70   13.928  1218.51   18.418  1204.93   21.286  349.032   2.6384  347.067   3.0666 1.964325 4.045374 
1 1 1    2   18   15 o  229.599   1.6067  525.892   7.2167  533.698   11.509  520.834   9.2642  230.995   2.4912  228.202   2.0298 2.792908 3.213477 
1 1 1    2   18   16 o  196.559   1.4767  384.317   5.7036  375.559   7.3671  397.421   9.0113  193.781   1.9009  199.337   2.2603 -5.555084 2.953379 
1 1 1    2   18   17 o  393.382   2.2281  1547.05   17.326  1541.19   22.808  1555.04   26.642  392.514   2.9053  394.250   3.3788 -1.735992 4.456155 
1 1 1    2   18   18 o  306.583   2.1174  940.708   12.190  941.379   14.873  939.336   21.278  306.774   2.4240  306.393   3.4723 0.3807068 4.234705 
1 1 1    2   18   19 o  242.005   1.6201  585.672   7.7740  587.174   11.800  584.521   10.334  242.274   2.4352  241.736   2.1374 0.5382233 3.240179 
1 1 1    2   18   20 o   22.882   5.0655   5.0959   2.6639   3.1498   3.8340   6.9120   3.7039   19.939   7.3262   25.825   6.9975 -5.885695 10.13104 
1 1 1    2   18   21 o  232.134   1.7067  539.083   7.9238  539.996   11.192  538.165   11.220  232.331   2.4087  231.937   2.4187 0.3948059 3.413484 
1 1 1    2   18   22 o   22.045   5.0445   4.7034   2.5659   5.5861   3.5479   3.7354   3.7154   23.475   7.0192   20.614   7.2471 2.860538 10.08908 
1 1 1    2   18   23 o  113.363   1.5163  128.609   3.4364  130.143   4.8062  127.004   4.9152  114.056   2.1069  112.670   2.1812 1.385574 3.032650 
1 1 1    2   18   24 o  140.001   1.4145  196.008   3.9599  191.936   5.5340  200.281   5.6686  138.511   1.9977  141.490   2.0032 -2.978729 2.829027 
1 1 1    2   18   25 o  111.344   1.5227  124.016   3.3905  121.291   4.7615  126.819   4.8290  110.103   2.1623  112.584   2.1446 -2.481216 3.045477 
1 1 1    2   18   26 o  177.698   1.4100  315.934   5.0111  317.013   7.1079  314.868   7.0659  178.000   1.9966  177.397   1.9916 0.6031799 2.820045 
1 1 1    2   18   27 o  129.523   1.6573  167.670   4.1661  168.877   6.7760  166.937   5.2826  129.884   2.6085  129.162   2.0450 0.7220612 3.314517 
1 1 1    2   18   28 f  142.588   1.6295  203.402   4.6446  206.127   6.6914  200.869   6.4520  143.508   2.3314  141.669   2.2771 1.839386 3.258933 
1 1 1    2   18   29 o  192.834   1.7472  372.508   6.7316  366.847   9.7006  377.767   9.3489  191.415   2.5339  194.254   2.4064 -2.839859 3.494465 
1 1 1    2   18   30 o  151.979   1.9014  230.558   5.6472  227.831   7.2317  234.821   9.0405  150.853   2.3969  153.104   2.9524 -2.250854 3.802892 
1 1 1    2   18   31 o   37.321   3.6902   13.976   2.7493   15.244   3.9857   12.825   3.7972   38.936   5.1183   35.706   5.3172 3.229565 7.380391 
1 1 1    2   18   32 o   90.518   2.0306   82.519   3.6439   85.696   4.8980   78.581   5.4532   92.492   2.6478   88.543   3.0794 3.949593 4.061201 
1 1 1    2   18   33 o   23.541   5.3655   4.8525   2.9907   8.3511   4.6035   2.2978   3.9338   28.249   7.8633   18.833   7.3021 9.416153 10.73093 
1 1 1    2   18   34 o   51.691   2.9866   26.865   3.0875   26.700   4.3766   27.029   4.3562   51.531   4.2465   51.851   4.2007 -0.3200417 5.973151 
1 1 1    2   18   35 o   68.848   2.3966   47.733   3.2874   45.583   4.7964   49.638   4.5145   67.368   3.5599   70.329   3.2096 -2.961006 4.793158 
1 1 1    2   18   36 o   35.869   4.2615   13.216   2.9914   13.536   4.1753   12.877   4.2877   36.603   5.7036   35.134   6.3332 1.468201 8.522920 
1 1 1    2   18   37 o   65.574   3.3115   43.780   4.2827   45.994   5.6949   40.899   6.4975   67.557   4.2149   63.590   5.1089 3.966282 6.623101 
1 1 1    2   18   38 o  103.960   1.9145  108.460   3.9788  107.773   5.7007  109.112   5.5560  103.634   2.7504  104.287   2.6638 -0.6529922 3.828914 
1 1 1    2   18   39 o   25.689   6.0932   6.3162   3.7706   4.1903   5.2746   8.5379   5.3921   22.839   8.5563   28.538   8.6776 -5.698977 12.18647 
1 1 1    2   18   40 o   75.478   2.5985   57.675   3.8720   59.146   5.1216   55.712   5.9156   76.658   3.3406   74.298   3.9810 2.359283 5.196901 
1 1 1    2   18   41 o   51.437   3.3263   27.201   3.3604   21.348   4.7446   33.092   4.7600   45.730   5.1876   57.144   4.1649 -11.41332 6.652649 
1 1 1    2   18   42 o   99.326   2.1060   99.737   4.1494   97.133   6.2357  101.806   5.5588   98.104   3.1781  100.549   2.7643 -2.444435 4.212067 
1 1 1    2   18   43 o   17.519   5.1908   0.6101   3.1332  -1.2431   4.4640   2.4098   4.3989   15.786   7.0153   19.252   7.6525 -3.466337 10.38152 
1 1 1    2   18   44 o   63.481   2.9194   40.929   3.6774   43.811   5.6314   38.786   4.8556   65.348   4.3088   61.614   3.9403 3.733765 5.838773 
1 1 1    2   18   45 o   17.177   5.5197  -2.3445   4.0020  -0.9684   6.5744  -3.1546   5.0441   19.089   8.4975   15.266   7.0471 3.823349 11.03947 
1 1 1    2   18   46 o   14.768   4.8748  -5.3382   3.8093  -0.7616   4.8554 -12.6648   6.1433   16.599   7.3541   12.938   6.4009 3.660526 9.749568 
1 1 1    2   18   47 o   26.642   6.5971   7.7582   5.2242   13.597   6.4619  -3.2599   8.8766   33.153   9.3449   20.132   9.3144 13.02118 13.19416 
1 1 1    2   18   48 o   22.773   6.4089   4.9157   4.3838   5.4346   6.1491   4.3794   6.2514   23.247   9.1055   22.300   9.0214 0.9469280 12.81781 
1 1 1    2   18   49 o   29.905   6.6443   11.786   4.4505   12.741   6.1424   10.730   6.4574   31.264   9.2092   28.546   9.5801 2.718933 13.28865 
1 1 1    2   18   50 o   37.689   6.2904   18.747   4.7035   21.478   6.3746   15.484   6.9683   41.847   7.9051   33.531   9.7872 8.315788 12.58088 
1 1 1    2   18   51 o   21.780   6.3922   4.5171   4.6457   2.1971   6.5665   6.8421   6.5735   19.845   8.6895   23.714   9.3773 -3.869268 12.78438 
1 1 1    2   18   52 o   21.627   6.3121   5.2651   4.5824   1.9949   6.3943   8.7178   6.5703   18.806   8.3756   24.449   9.4457 -5.643236 12.62425 
1 1 1    2   19    0 o   98.738   1.6445   97.178   3.2352  104.872   4.7867   90.708   4.3896  102.323   2.3418   95.154   2.3096 0.000000 0.000000 
1 1 1    2   19    1 f  374.842   2.2321  1405.07   16.728  1417.51   24.019  1393.35   23.310  376.452   3.1901  373.232   3.1227 3.219330 4.464126 
1 1 1    2   19    2 o  446.494   2.2539  1993.10   20.119  1962.09   27.979  2026.29   28.951  442.901   3.1586  450.086   3.2162 -7.184723 4.507856 
1 1 1    2   19    3 o  270.747   1.7220  732.468   9.3161  748.286   13.519  718.163   12.856  273.528   2.4712  267.967   2.3988 5.560974 3.444003 
1 1 1    2   19    4 o  612.071   3.2620  3748.40   39.502  3749.19   52.180  3747.34   60.458  612.170   4.2619  611.972   4.9396 0.1980591 6.524054 
1 1 1    2   19    5 o  402.103   2.2312  1618.21   17.753  1623.79   23.479  1610.76   27.125  402.921   2.9137  401.286   3.3798 1.634460 4.462346 
1 1 1    2   19    6 o  495.101   2.4767  2451.87   24.523  2438.05   34.498  2466.00   34.867  493.691   3.4939  496.512   3.5112 -2.821014 4.953352 
1 1 1    2   19    7 o  234.630   1.4732  551.108   6.8652  545.966   10.312  555.202   9.2009  233.645   2.2067  235.616   1.9525 -1.971207 2.946477 
1 1 1    2   19    8 o  329.864   2.1496  1086.23   13.475  1095.20   23.015  1081.55   16.622  330.887   3.4777  328.842   2.5274 2.044708 4.299105 
1 1 1    2   19    9 o  474.376   2.3916  2250.87   22.686  2243.00   31.750  2259.08   32.426  473.530   3.3525  475.222   3.4116 -1.691681 4.783159 
1 1 1    2   19   10 o  323.854   1.7413  1049.08   11.277  1070.71   15.958  1027.51   15.937  327.189   2.4387  320.520   2.4862 6.669708 3.482571 
1 1 1    2   19   11 o  376.395   1.9612  1416.84   14.756  1410.05   20.519  1424.12   21.236  375.462   2.7325  377.328   2.8140 -1.865814 3.922339 
1 1 1    2   19   12 o  238.520   1.4341  568.105   6.8157  559.087   9.2157  578.993   10.126  236.436   1.9489  240.605   2.1043 -4.169724 2.868140 
1 1 1    2   19   13 o  324.291   1.8805  1051.23   12.134  1058.42   18.128  1045.39   16.333  325.291   2.7864  323.291   2.5261 2.000122 3.761025 
1 1 1    2   19   14 o  374.537   2.1368  1402.01   15.861  1412.06   24.150  1394.38   21.034  375.710   3.2139  373.365   2.8168 2.345093 4.273603 
1 1 1    2   19   15 o  299.396   1.7476  899.699   10.079  908.378   12.687  884.845   16.598  301.369   2.1048  297.422   2.7903 3.946991 3.495173 
1 1 1    2   19   16 o  113.854   1.5332  130.377   3.4359  134.003   4.5123  125.373   5.3006  115.751   1.9491  111.957   2.3673 3.793449 3.066442 
1 1 1    2   19   17 o  289.741   2.0043  839.798   10.980  839.698   13.484  839.996   18.915  289.735   2.3270  289.747   3.2641 -0.1208496E-01 4.008681 
1 1 1    2   19   18 o  211.043   1.8614  446.174   7.5639  447.800   9.4991  443.357   12.504  211.581   2.2448  210.505   2.9699 1.076279 3.722831 
1 1 1    2   19   19 o  395.160   2.2427  1564.25   17.589  1548.37   26.498  1576.76   23.516  393.348   3.3682  396.971   2.9620 -3.622406 4.485349 
1 1 1    2   19   20 o  256.063   1.6726  654.580   8.4871  665.784   12.958  646.162   11.232  257.972   2.5115  254.154   2.2096 3.817322 3.345132 
1 1 1    2   19   21 o  131.790   1.4913  173.975   3.9098  171.441   5.8161  176.065   5.2811  130.910   2.2214  132.669   1.9903 -1.758881 2.982639 
1 1 1    2   19   22 o  305.351   1.7353  932.908   10.597  935.095   15.042  930.754   14.932  305.706   2.4603  304.996   2.4479 0.7095032 3.470639 
1 1 1    2   19   23 o  184.707   1.3972  341.276   5.1613  344.733   7.3456  337.905   7.2537  185.631   1.9785  183.783   1.9734 1.847366 2.794471 
1 1 1    2   19   24 o  133.581   1.4081  178.532   3.7617  180.456   5.3097  176.594   5.3300  134.304   1.9767  132.859   2.0059 1.445816 2.816223 
1 1 1    2   19   25 o   68.278   2.1390   46.354   2.9018   44.058   3.8519   49.367   4.4124   66.339   2.9032   70.216   3.1420 -3.876671 4.277963 
1 1 1    2   19   26 o  190.156   1.4256  361.794   5.4210  363.264   7.7363  360.377   7.5984  190.535   2.0301  189.778   2.0019 0.7569275 2.851176 
1 1 1    2   19   27 o  107.838   1.8759  116.447   4.0095  116.228   6.0899  116.614   5.3270  107.741   2.8262  107.935   2.4677 -0.1949234 3.751890 
1 1 1    2   19   28 f  106.858   1.7282  114.554   3.6629  112.361   5.5200  116.279   4.8961  105.935   2.6054  107.782   2.2713 -1.846893 3.456415 
1 1 1    2   19   29 o  140.696   1.6193  198.430   4.5197  200.331   6.0360  196.004   6.8191  141.473   2.1333  139.918   2.4368 1.555496 3.238675 
1 1 1    2   19   30 o  116.938   2.0246  138.152   4.4439  140.470   5.4427  133.518   7.6970  118.456   2.2973  115.420   3.3344 3.036827 4.049168 
1 1 1    2   19   31 o  113.078   1.6048  127.988   3.6254  128.726   5.2580  127.319   5.0054  113.386   2.3186  112.771   2.2193 0.6154022 3.209575 
1 1 1    2   19   32 f  180.686   1.5171  326.753   5.4813  319.108   7.6768  334.704   7.8290  178.530   2.1500  182.841   2.1409 -4.311630 3.034151 
1 1 1    2   19   33 f   43.694   3.6603   19.065   3.1695   20.467   4.8850   18.046   4.1652   45.052   5.4214   42.335   4.9193 2.717304 7.320633 
1 1 1    2   19   34 o  121.291   1.6905  147.201   4.0957  151.053   5.9710  143.779   5.6286  122.784   2.4315  119.799   2.3492 2.984940 3.380973 
1 1 1    2   19   35 o  151.215   1.5994  228.912   4.8337  232.550   6.9902  225.579   6.6912  152.362   2.2940  150.068   2.2294 2.293686 3.198828 
1 1 1    2   19   36 o  113.826   2.0511  129.952   4.6667  130.809   6.7211  129.153   6.4847  114.184   2.9431  113.469   2.8575 0.7143326 4.102106 
1 1 1    2   19   37 o   60.617   3.0573   36.552   3.6574   39.963   5.7482   34.233   4.7409   62.933   4.5669   58.301   4.0659 4.632137 6.114607 
1 1 1    2   19   38 o   83.409   2.8187   71.490   4.5991   61.639   6.9625   79.115   6.1258   78.131   4.4557   88.688   3.4536 -10.55701 5.637419 
1 1 1    2   19   39 o  119.458   1.9895  141.962   4.6931  135.346   6.1071  151.503   7.3341  116.123   2.6296  122.793   2.9863 -6.670212 3.979064 
1 1 1    2   19   40 o   29.793   5.5914   9.6323   3.3853   10.321   4.5093   8.7431   5.1245   30.975   7.3747   28.610   8.4066 2.365370 11.18289 
1 1 1    2   19   41 o   20.696   5.4217   3.3868   3.0950   1.1912   4.4404   5.4614   4.3163   18.095   7.4988   23.297   7.8325 -5.202085 10.84340 
1 1 1    2   19   42 o   39.300   4.0579   15.780   3.1680   13.554   4.2534   18.553   4.7478   36.192   5.8763   42.408   5.5977 -6.216846 8.115723 
1 1 1    2   19   43 o   22.138   5.5866   4.6748   3.1509   3.6015   4.4157   5.7882   4.4975   20.632   7.8049   23.644   7.9952 -3.012690 11.17317 
1 1 1    2   19   44 o   26.464   5.7187   7.4443   3.5564   3.5187   5.0105   11.430   5.0488   21.085   8.2275   31.842   7.9450 -10.75674 11.43740 
1 1 1    2   19   45 o   27.497   5.9743   8.5643   3.6012   8.1380   5.0481   9.0060   5.1389   26.875   8.4422   28.119   8.4558 -1.244560 11.94867 
1 1 1    2   19   46 o   32.358   6.1758   12.206   4.4000   6.3747   6.0812   18.612   6.3741   24.680   9.1989   40.035   8.2428 -15.35496 12.35163 
1 1 1    2   19   47 o   27.848   6.6043   9.1103   4.4922   5.7794   6.2100   12.766   6.5061   23.748   9.1814   31.947   9.4956 -8.199495 13.20853 
1 1 1    2   19   48 o   34.242   6.0957   14.636   4.3991   20.480   6.2636   8.9472   6.1799   41.602   7.8158   26.882   9.3566 14.71944 12.19143 
1 1 1    2   19   49 o   21.185   6.4833   3.0974   4.9051   3.4994   6.0159   2.3002   8.4722   20.670   8.6569   21.700   9.6534 -1.030052 12.96650 
1 1 1    2   19   50 f   18.540   5.8372   0.1299   4.4791   3.3846   6.3606  -3.0718   6.3085   20.682   8.7921   16.397   7.6804 4.284922 11.67433 
1 1 1    2   19   51 o   18.936   6.1759  -3.6503   5.4061   5.6835   8.6936  -9.5351   6.9031   23.461   10.133   14.410   7.0628 9.051449 12.35174 
1 1 1    2   20    0 o  269.908   2.1424  728.740   11.560  735.437   16.523  722.318   16.179  271.122   3.0481  268.694   3.0115 0.000000 0.000000 
1 1 1    2   20    1 o  338.958   1.9244  1147.23   12.902  1136.54   16.988  1161.81   19.832  337.099   2.5197  340.816   2.9095 -3.717133 3.848882 
1 1 1    2   20    2 o  537.354   3.0865  2887.87   33.159  2924.26   47.660  2853.73   46.163  540.631   4.4079  534.077   4.3217 6.554443 6.173036 
1 1 1    2   20    3 o  609.220   3.0052  3711.58   36.604  3654.99   50.967  3771.85   52.603  604.429   4.2161  614.011   4.2836 -9.582214 6.010410 
1 1 1    2   20    4 o  489.741   2.4552  2399.11   24.048  2411.49   34.160  2386.96   33.860  490.992   3.4787  488.490   3.4658 2.502625 4.910457 
1 1 1    2   20    5 o  305.239   1.6545  931.172   10.096  954.649   14.541  909.316   14.029  308.952   2.3532  301.527   2.3264 7.424286 3.309047 
1 1 1    2   20    6 o  838.494   4.7175  7038.79   79.108  7005.70  111.156  7072.75  112.608  836.501   6.6441  840.487   6.6990 -3.985474 9.435082 
1 1 1    2   20    7 o  423.655   2.5051  1795.27   21.222  1785.15   29.696  1805.83   30.339  422.436   3.5149  424.874   3.5704 -2.437622 5.010164 
1 1 1    2   20    8 o  378.103   2.1224  1425.90   15.839  1455.02   24.579  1405.21   20.713  381.388   3.2223  374.819   2.7631 6.569305 4.244749 
1 1 1    2   20    9 o  306.287   1.7938  938.875   10.950  931.343   16.141  945.296   14.904  305.145   2.6448  307.428   2.4240 -2.282776 3.587634 
1 1 1    2   20   10 o  198.328   1.4637  393.399   5.6318  393.408   7.1434  393.383   9.1546  198.335   1.8008  198.322   2.3080 0.1315308E-01 2.927466 
1 1 1    2   20   11 o  167.179   1.2956  279.308   4.2923  277.966   5.6918  281.078   6.5358  166.715   1.7070  167.643   1.9493 -0.9282532 2.591108 
1 1 1    2   20   12 o  492.027   2.6902  2424.08   26.275  2405.47   39.578  2438.74   35.135  490.323   4.0359  493.732   3.5581 -3.408478 5.380422 
1 1 1    2   20   13 o  385.647   2.1862  1490.46   16.768  1460.53   24.935  1515.17   22.655  382.099   3.2629  389.196   2.9104 -7.097107 4.372314 
1 1 1    2   20   14 o  593.148   3.1886  3520.35   37.462  3525.03   57.096  3516.82   49.642  593.462   4.8104  592.833   4.1868 0.6293945 6.377239 
1 1 1    2   20   15 o  399.125   2.3960  1593.93   19.117  1596.97   26.644  1590.70   27.445  399.521   3.3344  398.729   3.4415 0.7923889 4.791931 
1 1 1    2   20   16 o  292.590   2.6190  869.759   12.234  878.578   13.704  835.145   27.150  296.365   2.3119  288.814   4.7002 7.550476 5.238000 
1 1 1    2   20   17 o  455.360   2.3393  2074.86   21.304  2068.44   29.985  2081.41   30.273  454.649   3.2976  456.071   3.3189 -1.422089 4.678601 
1 1 1    2   20   18 o   47.975   3.0669   23.354   2.7881   24.057   3.4601   22.052   4.7082   49.028   3.5287   46.921   5.0171 2.106964 6.133781 
1 1 1    2   20   19 o  335.059   1.9788  1123.27   13.145  1123.20   19.948  1123.32   17.477  335.038   2.9770  335.080   2.6078 -0.4196167E-01 3.957684 
1 1 1    2   20   20 o  236.165   1.7115  557.951   8.0819  556.163   11.293  559.828   11.571  235.778   2.3948  236.552   2.4458 -0.7734680 3.423052 
1 1 1    2   20   21 o  490.935   2.5057  2412.99   24.602  2421.88   34.913  2404.21   34.673  491.833   3.5493  490.038   3.5378 1.795563 5.011326 
1 1 1    2   20   22 o  313.794   1.7647  985.314   11.075  989.532   15.682  981.117   15.643  314.464   2.4935  313.123   2.4979 1.340302 3.529435 
1 1 1    2   20   23 o   97.248   1.5978   94.560   3.1052   93.025   4.2949   96.242   4.4948   96.423   2.2271   98.074   2.2915 -1.651566 3.195502 
1 1 1    2   20   24 o   42.400   3.1199   18.336   2.5939   21.871   3.6057   14.543   3.7344   46.723   3.8586   38.077   4.9037 8.645950 6.239821 
1 1 1    2   20   25 o  224.968   1.4928  506.439   6.7165  503.573   9.4766  509.331   9.5208  224.329   2.1122  225.608   2.1100 -1.279221 2.985566 
1 1 1    2   20   26 o  131.612   1.6735  173.107   4.3025  174.591   6.8791  172.154   5.5141  132.062   2.6045  131.162   2.1020 0.9002533 3.346926 
1 1 1    2   20   27 o  236.018   1.9407  559.388   8.5599  553.260   15.043  562.321   10.409  235.003   3.2006  237.033   2.1958 -2.029266 3.881374 
1 1 1    2   20   28 o   74.647   1.9346   55.805   2.8881   56.780   4.0939   54.839   4.0748   75.297   2.7185   73.997   2.7533 1.299660 3.869264 
1 1 1    2   20   29 o   84.661   2.3856   71.555   3.9470   70.530   5.0518   73.161   6.3236   83.906   3.0104   85.417   3.7016 -1.511024 4.771208 
1 1 1    2   20   30 o  137.906   1.9405  189.629   4.9489  188.227   5.9457  192.790   8.9290  137.124   2.1680  138.689   3.2191 -1.564545 3.881066 
1 1 1    2   20   31 o   74.315   2.1555   55.572   3.1903   50.468   4.5589   60.470   4.4659   70.949   3.2128   77.681   2.8745 -6.732597 4.311064 
1 1 1    2   20   32 o   21.363   5.1511   3.7623   2.8410   6.7318   4.0252   0.8146   4.0103   25.509   7.4362   17.216   7.1300 8.292446 10.30211 
1 1 1    2   20   33 f  116.527   1.7588  136.070   4.0648  135.886   6.1568  136.211   5.4120  116.443   2.6437  116.611   2.3206 -0.1684952 3.517695 
1 1 1    2   20   34 o   56.213   3.4722   30.882   3.7211   28.806   4.5480   35.086   6.4720   53.502   4.2502   58.924   5.4918 -5.421703 6.944401 
1 1 1    2   20   35 o  113.523   1.7874  129.066   4.0543  121.302   5.6631  137.231   5.8070  110.019   2.5737  117.028   2.4810 -7.009804 3.574809 
1 1 1    2   20   36 o   48.087   3.4422   23.440   3.2994   21.872   4.7486   24.903   4.5877   46.503   5.1057   49.671   4.6181 -3.168571 6.884416 
1 1 1    2   20   37 o   23.622   6.2771   4.3715   3.7620   4.5268   6.9871   4.3081   4.4643   25.152   9.7359   22.092   7.9260 3.060019 12.55429 
1 1 1    2   20   38 o   74.484   2.3682   55.814   3.5267   54.598   5.0122   57.006   4.9631   73.674   3.4016   75.294   3.2958 -1.620766 4.736380 
1 1 1    2   20   39 o   65.610   2.8007   43.619   3.6158   44.466   4.7357   42.434   5.5991   66.435   3.5641   64.786   4.3212 1.649277 5.601421 
1 1 1    2   20   40 o   89.055   2.3268   79.274   4.0874   75.954   5.3086   84.106   6.4056   86.836   3.0567   91.273   3.5090 -4.436478 4.653639 
1 1 1    2   20   41 o   47.847   3.4256   23.563   3.1992   17.452   4.4424   30.146   4.6109   41.232   5.3870   54.461   4.2332 -13.22905 6.851269 
1 1 1    2   20   42 o  103.354   2.0753  108.679   4.2475  100.145   6.3100  115.750   5.7436   99.534   3.1698  107.173   2.6796 -7.638344 4.150622 
1 1 1    2   20   43 o   51.895   3.5833   29.134   3.5406   21.817   5.4080   34.624   4.6841   45.602   5.9295   58.187   4.0250 -12.58508 7.166594 
1 1 1    2   20   44 o   64.544   3.0763   42.835   3.9667   40.417   5.4712   45.514   5.7594   62.621   4.3685   66.468   4.3325 -3.847069 6.152579 
1 1 1    2   20   45 o   20.169   6.0070   1.4231   4.2355  -1.2288   6.1742   3.7804   5.8211   18.321   8.1930   22.017   8.7869 -3.695314 12.01391 
1 1 1    2   20   46 o   20.593   6.3850   0.8821   5.0408  -2.7424   8.5371   2.8222   6.2459   20.050   9.2210   21.136   8.8345 -1.086052 12.77006 
1 1 1    2   20   47 o   18.295   5.7091  -1.8025   4.3418  -6.9020   5.9566   3.9782   6.3420   14.534   6.9912   22.057   9.0277 -7.523168 11.41827 
1 1 1    2   20   48 o   17.092   5.7592  -5.1570   5.2098  -3.2654   6.2737  -9.3594   9.3511   16.513   7.7128   17.672   8.5550 -1.159533 11.51847 
1 1 1    2   20   49 o   21.432   6.5541   2.9664   4.8584   1.5008   5.9199   5.9902   8.5032   18.891   8.2612   23.972   10.177 -5.081738 13.10829 
1 1 1    2   20   50 o   21.411   6.3057   4.3974   4.4759   4.7185   6.2937   4.0687   6.3667   21.670   8.9507   21.151   8.8842 0.5190868 12.61131 
1 1 1    2   20   51 o   17.161   5.7907  -4.0301   5.1961  -1.3442   8.8527  -5.4416   6.4178   19.239   9.0271   15.082   7.2555 4.157319 11.58147 
1 1 1    2   21    0 o  171.195   2.0334  294.589   6.7752  298.911   8.6819  287.857   10.835  172.828   2.5129  169.561   3.1976 0.000000 0.000000 
1 1 1    2   21    1 o  188.289   1.3603  355.005   5.0907  350.519   7.6123  358.634   6.8470  187.211   2.0331  189.368   1.8079 -2.157013 2.720624 
1 1 1    2   21    2 o  444.435   2.2595  1975.40   20.081  1998.68   28.685  1953.03   28.121  447.001   3.2087  441.868   3.1820 5.132660 4.518946 
1 1 1    2   21    3 o  705.816   3.7437  4990.51   52.364  4950.25   79.453  5021.43   69.624  703.257   5.6489  708.374   4.9143 -5.117249 7.487399 
1 1 1    2   21    4 o  122.906   1.2987  151.379   3.1856  144.711   4.5905  157.573   4.4244  120.289   1.9081  125.522   1.7624 -5.233154 2.597470 
1 1 1    2   21    5 o  179.376   1.3391  321.750   4.7805  322.210   7.1251  321.373   6.4470  179.491   1.9848  179.260   1.7982 0.2313843 2.678262 
1 1 1    2   21    6 o  416.358   2.4596  1733.81   20.477  1751.59   29.326  1716.91   28.606  418.438   3.5042  414.277   3.4525 4.160889 4.919257 
1 1 1    2   21    7 o  381.259   2.1626  1454.44   16.290  1456.70   21.441  1451.35   25.055  381.619   2.8092  380.898   3.2889 0.7203674 4.325283 
1 1 1    2   21    8 o  327.837   1.9251  1072.74   12.430  1062.08   16.187  1088.07   19.405  325.862   2.4838  329.812   2.9419 -3.950531 3.850174 
1 1 1    2   21    9 o  103.495   1.7273  107.972   3.4999  111.521   4.5507  102.834   5.4759  105.595   2.1548  101.395   2.7003 4.200447 3.454660 
1 1 1    2   21   10 o  489.033   2.6775  2387.58   25.894  2426.26   39.854  2359.32   34.064  492.437   4.0466  485.629   3.5072 6.808441 5.354935 
1 1 1    2   21   11 o  331.452   2.1857  1093.35   13.767  1116.87   23.590  1081.21   16.954  334.125   3.5301  328.780   2.5783 5.345032 4.371381 
1 1 1    2   21   12 o  433.489   2.7265  1880.12   22.423  1880.22   38.355  1880.06   27.638  433.461   4.4243  433.517   3.1876 -0.5587769E-01 5.452997 
1 1 1    2   21   13 o  335.057   1.9745  1124.46   13.165  1107.85   19.546  1138.24   17.811  332.784   2.9368  337.330   2.6400 -4.545746 3.948931 
1 1 1    2   21   14 o  328.360   1.9432  1077.58   12.547  1073.03   16.299  1084.21   19.656  327.520   2.4883  329.200   2.9854 -1.680115 3.886418 
1 1 1    2   21   15 o  162.115   1.6402  264.952   4.8663  268.065   5.8272  257.776   8.8466  163.712   1.7797  160.519   2.7556 3.192978 3.280363 
1 1 1    2   21   16 o  365.949   1.9542  1339.17   14.288  1326.10   19.714  1353.64   20.737  364.073   2.7074  367.826   2.8189 -3.752960 3.908493 
1 1 1    2   21   17 o  103.786   1.6854  107.725   3.3713  107.640   4.2347  107.872   5.5710  103.735   2.0411  103.836   2.6826 -0.1012115 3.370792 
1 1 1    2   21   18 o  178.116   1.5953  317.574   5.6611  319.784   7.6917  314.963   8.3624  178.796   2.1510  177.437   2.3564 1.358627 3.190526 
1 1 1    2   21   19 o  274.931   1.7489  752.182   9.4444  735.436   12.190  777.334   14.939  271.134   2.2479  278.727   2.6798 -7.592560 3.497755 
1 1 1    2   21   20 o  128.691   1.4882  165.848   3.8197  163.363   5.5925  168.020   5.2294  127.784   2.1883  129.597   2.0175 -1.812836 2.976406 
1 1 1    2   21   21 o  262.743   1.5902  690.734   8.3561  694.995   11.801  686.450   11.834  263.557   2.2388  261.930   2.2590 1.626495 3.180429 
1 1 1    2   21   22 o  183.084   1.3864  335.147   5.0750  345.091   7.2775  325.733   7.0808  185.726   1.9592  180.442   1.9621 5.284485 2.772754 
1 1 1    2   21   23 o  143.152   1.3872  205.046   3.9694  205.685   5.5297  204.366   5.7015  143.383   1.9283  142.921   1.9946 0.4628296 2.774323 
1 1 1    2   21   24 o  124.906   1.6508  155.632   4.0229  158.439   6.4689  153.862   5.1372  125.810   2.5709  124.001   2.0714 1.808937 3.301555 
1 1 1    2   21   25 o  155.973   1.4061  243.225   4.3839  237.385   6.0799  249.549   6.3270  154.026   1.9737  157.921   2.0032 -3.895584 2.812153 
1 1 1    2   21   26 o  143.633   1.5292  206.059   4.3392  203.887   5.6940  209.067   6.7014  142.740   1.9945  144.525   2.3184 -1.784744 3.058306 
1 1 1    2   21   27 o   80.349   2.1702   66.428   3.3468   57.786   5.3577   71.959   4.2860   75.924   3.5283   84.775   2.5278 -8.851387 4.340397 
1 1 1    2   21   28 o  116.808   1.6500  136.519   3.8407  137.406   5.6880  135.775   5.2068  117.151   2.4276  116.464   2.2354 0.6868820 3.300055 
1 1 1    2   21   29 o  115.296   1.6017  133.087   3.6927  133.589   5.1821  132.569   5.2634  115.518   2.2430  115.074   2.2870 0.4442139 3.203312 
1 1 1    2   21   30 o  102.463   2.2448  106.923   4.2399  109.716   5.1254  100.868   7.5460  104.668   2.4484  100.258   3.7633 4.410027 4.489676 
1 1 1    2   21   31 o  105.249   1.7060  110.922   3.5905  113.594   5.1140  108.325   5.0423  106.499   2.4010  103.999   2.4242 2.500824 3.411932 
1 1 1    2   21   32 o   98.706   1.8085   97.310   3.5596  101.461   5.2809   93.854   4.8187  100.624   2.6241   96.788   2.4893 3.835503 3.616978 
1 1 1    2   21   33 o   19.716   5.4319   2.4348   3.1146   1.2886   4.5911   3.4121   4.2394   18.729   7.6760   20.703   7.6876 -1.973913 10.86374 
1 1 1    2   21   34 o   21.350   5.1020   3.2274   3.0192  -1.5739   4.3423   7.7208   4.2009   15.576   6.9212   27.124   7.4981 -11.54790 10.20410 
1 1 1    2   21   35 o   19.785   5.7040   1.6505   3.5604   1.3077   5.1228   1.9708   4.9518   19.586   8.0813   19.984   8.0520 -0.3983459 11.40797 
1 1 1    2   21   36 o   43.207   3.8416   18.965   3.2891   22.259   4.7102   15.830   4.5948   46.920   5.0194   39.494   5.8171 7.426224 7.683277 
1 1 1    2   21   37 o   42.623   5.2234   19.185   4.0779   18.329   7.0084   19.624   5.0141   41.301   8.7515   43.946   5.7049 -2.644558 10.44673 
1 1 1    2   21   38 o  100.365   1.9244  101.134   3.8604  101.254   5.5581  101.023   5.3660  100.415   2.7675  100.314   2.6746 0.1008148 3.848727 
1 1 1    2   21   39 o   53.522   3.1186   29.057   3.3344   29.956   4.6549   28.110   4.7786   54.393   4.2789   52.651   4.5380 1.742645 6.237205 
1 1 1    2   21   40 o   79.597   2.4584   63.433   3.8664   60.400   5.0398   67.772   6.0278   77.357   3.2575   81.837   3.6828 -4.480003 4.916741 
1 1 1    2   21   41 o   31.977   5.0174   11.122   3.1263   11.605   4.4908   10.668   4.3547   32.663   7.0740   31.290   7.1172 1.373617 10.03473 
1 1 1    2   21   42 o   20.307   5.4704   3.3723   3.0861   2.6946   4.3248   4.0755   4.4053   19.393   7.6257   21.221   7.8453 -1.828938 10.94073 
1 1 1    2   21   43 o   39.125   4.6939   16.355   3.5841   14.548   4.8887   18.455   5.2702   36.431   6.9587   41.819   6.3013 -5.388176 9.387703 
1 1 1    2   21   44 o   46.549   4.7306   22.248   4.1011   14.752   5.2504   33.977   6.5680   36.289   7.4897   56.809   5.7808 -20.51966 9.461139 
1 1 1    2   21   45 o   33.080   6.2815   13.018   4.4765   18.275   6.3863   7.9394   6.2767   39.623   8.3231   26.537   9.4104 13.08610 12.56305 
1 1 1    2   21   46 o   51.787   5.8393   30.169   5.5877   34.843   9.7827   27.905   6.8075   53.340   9.5120   50.235   6.7757 3.105663 11.67855 
1 1 1    2   21   47 o   34.273   6.4749   14.773   4.5186   13.773   6.1992   15.906   6.6000   33.059   9.0954   35.486   9.2181 -2.427029 12.94987 
1 1 1    2   21   48 o   18.306   6.0724  -2.8789   5.2796  -3.2165   6.4797  -2.2120   9.1066   16.666   7.8022   19.946   9.3072 -3.279980 12.14485 
1 1 1    2   21   49 o   23.910   7.0101   4.1622   5.1455   0.4474   6.1038   13.285   9.5655   18.277   8.1604   29.542   11.401 -11.26479 14.02017 
1 1 1    2   21   50 o   20.241   6.1131   2.9190   4.4715   5.0229   6.1608   0.5770   6.5001   21.831   8.9102   18.652   8.3718 3.179031 12.22621 
1 1 1    2   22    0 o  643.041   4.4895  4138.93   57.725  4130.67   81.587  4147.21   81.685  642.398   6.3516  643.683   6.3465 0.000000 0.000000 
1 1 1    2   22    1 o  189.733   1.3009  360.004   4.9360  354.418   6.9536  365.679   7.0079  188.249   1.8469  191.217   1.8324 -2.967331 2.601708 
1 1 1    2   22    2 o  264.516   1.6395  700.088   8.6023  697.619   13.015  702.003   11.463  264.099   2.4640  264.933   2.1634 -0.8345642 3.279013 
1 1 1    2   22    3 f  115.814   1.5250  133.105   3.4299  138.442   5.6120  129.923   4.3334  117.650   2.3850  113.977   1.9010 3.673370 3.049948 
1 1 1    2   22    4 o  514.289   3.1700  2642.72   30.644  2658.32   53.487  2635.10   37.388  515.359   5.1893  513.219   3.6425 2.139771 6.340063 
1 1 1    2   22    5 o  229.008   1.5494  525.779   7.0150  516.054   10.714  533.078   9.2811  227.147   2.3583  230.869   2.0100 -3.721939 3.098706 
1 1 1    2   22    6 o  405.312   2.2654  1644.84   18.200  1631.99   27.593  1654.73   24.214  403.901   3.4158  406.724   2.9767 -2.822418 4.530782 
1 1 1    2   22    7 o  204.617   1.3547  418.663   5.5433  414.622   7.7663  422.859   7.9146  203.611   1.9071  205.623   1.9245 -2.012146 2.709442 
1 1 1    2   22    8 o   25.451   4.5330   6.1331   2.3884   3.3339   3.0709   10.419   3.7996   19.187   6.6036   31.715   6.2117 -12.52782 9.066027 
1 1 1    2   22    9 o  453.778   2.5112  2060.65   22.609  2055.20   34.176  2064.89   30.148  453.232   3.7703  454.325   3.3179 -1.092987 5.022308 
1 1 1    2   22   10 o  231.234   1.4592  535.006   6.7334  538.346   9.2358  531.218   9.8378  232.006   1.9904  230.462   2.1344 1.543716 2.918427 
1 1 1    2   22   11 o  536.094   2.6918  2875.74   28.861  2898.25   40.813  2853.22   40.818  538.194   3.7917  533.994   3.8219 4.199829 5.383687 
1 1 1    2   22   12 o  330.980   1.9594  1093.50   12.718  1083.87   16.411  1107.97   20.126  329.172   2.4927  332.788   3.0238 -3.616272 3.918785 
1 1 1    2   22   13 o  196.530   1.5593  386.256   6.0772  385.655   8.0830  387.038   9.2172  196.358   2.0582  196.702   2.3429 -0.3448486 3.118588 
1 1 1    2   22   14 o   69.619   2.3056   46.976   2.7763   45.547   3.1809   51.547   5.6884   67.477   2.3570   71.762   3.9634 -4.284927 4.611279 
1 1 1    2   22   15 f  211.235   1.4189  446.728   5.9767  451.909   8.1713  440.767   8.7646  212.556   1.9221  209.915   2.0877 2.641098 2.837777 
1 1 1    2   22   16 o  324.624   1.9146  1052.66   12.351  1068.82   18.612  1039.94   16.511  326.838   2.8472  322.409   2.5605 4.428986 3.829225 
1 1 1    2   22   17 o  111.430   1.6527  124.164   3.6655  124.745   5.4646  123.688   4.9422  111.665   2.4469  111.195   2.2223 0.4696426 3.305444 
1 1 1    2   22   18 o  162.268   1.5845  263.734   5.1059  266.146   6.8435  260.706   7.6684  163.110   2.0978  161.426   2.3752 1.683884 3.168970 
1 1 1    2   22   19 o  175.652   1.8963  307.711   6.5501  303.175   8.4888  314.386   10.297  174.068   2.4384  177.235   2.9050 -3.167160 3.792683 
1 1 1    2   22   20 o  198.815   1.4130  395.392   5.6178  402.896   7.9913  388.060   7.8991  200.680   1.9911  196.949   2.0054 3.730118 2.825917 
1 1 1    2   22   21 o  162.458   1.3835  263.781   4.4901  258.901   6.1831  269.227   6.5312  160.871   1.9218  164.045   1.9907 -3.174103 2.766936 
1 1 1    2   22   22 o  115.159   1.4634  132.632   3.3683  131.212   4.6681  134.175   4.8651  114.517   2.0382  115.801   2.1006 -1.283966 2.926899 
1 1 1    2   22   23 o   15.040   4.5094  -0.3688   2.4051  -1.9377   3.2702   1.4800   3.5497   12.899   5.8548   17.180   6.8601 -4.281658 9.018804 
1 1 1    2   22   24 o   22.829   4.8782   5.2475   2.4451   4.1276   3.4562   6.3696   3.4596   20.900   7.0088   24.758   6.7872 -3.858414 9.756463 
1 1 1    2   22   25 o   54.706   2.5595   29.982   2.7829   29.889   3.7302   30.100   4.1793   54.617   3.4148   54.796   3.8136 -0.1785660 5.119023 
1 1 1    2   22   26 o   63.014   2.5226   40.012   3.1610   42.402   4.3329   37.292   4.6217   65.046   3.3307   60.981   3.7895 4.065132 5.045135 
1 1 1    2   22   27 o   88.223   2.3705   78.692   3.7708   76.426   7.0253   79.608   4.4692   87.280   4.0246   89.167   2.5061 -1.887177 4.741065 
1 1 1    2   22   28 o  144.717   1.5807  209.923   4.5307  211.670   6.0171  207.637   6.8852  145.424   2.0688  144.010   2.3905 1.413712 3.161424 
1 1 1    2   22   29 o   60.259   2.4916   36.438   2.9993   34.296   4.2282   38.609   4.2554   58.471   3.6156   62.048   3.4291 -3.577229 4.983124 
1 1 1    2   22   30 o   34.218   5.2781   14.066   3.3803   17.155   4.0433   6.8945   6.1604   41.290   4.8963   27.147   9.3520 14.14296 10.55623 
1 1 1    2   22   31 o  120.148   1.8479  143.827   4.3815  139.852   5.7116  149.511   6.8301  118.159   2.4169  122.137   2.7961 -3.977348 3.695876 
1 1 1    2   22   32 o   69.478   2.3675   48.444   3.2892   49.844   4.6806   47.079   4.6231   70.472   3.3209   68.485   3.3753 1.987007 4.735081 
1 1 1    2   22   33 o   57.889   2.9936   33.135   3.4314   40.416   5.2258   27.616   4.5497   63.393   4.1217   52.385   4.3425 11.00760 5.987162 
1 1 1    2   22   34 o   93.532   2.2678   87.853   4.2396   86.511   6.0777   89.124   5.9169   92.829   3.2736   94.236   3.1394 -1.406799 4.535671 
1 1 1    2   22   35 o   72.463   2.4455   52.712   3.5340   58.486   5.0970   47.367   4.9042   76.292   3.3405   68.635   3.5727 7.657356 4.891062 
1 1 1    2   22   36 o   80.456   2.4934   65.431   3.9238   63.585   6.1890   66.673   5.0738   79.449   3.8950   81.463   3.1142 -2.013527 4.986872 
1 1 1    2   22   37 o   42.684   3.9396   18.944   3.2743   22.959   4.5248   14.529   4.7442   47.637   4.7493   37.730   6.2869 9.906185 7.879181 
1 1 1    2   22   38 o   95.256   2.0192   91.282   3.8409   89.355   5.5541   93.048   5.3174   94.277   2.9456   96.236   2.7627 -1.959114 4.038485 
1 1 1    2   22   39 o  130.044   1.7412  169.975   4.5263  177.012   6.4228  163.031   6.3796  132.730   2.4195  127.358   2.5046 5.371323 3.482388 
1 1 1    2   22   40 o   62.189   2.8082   39.282   3.4631   46.129   4.9863   32.902   4.8133   67.490   3.6941   56.888   4.2305 10.60225 5.616399 
1 1 1    2   22   41 o   63.628   2.6749   41.122   3.3978   37.943   4.7625   44.418   4.8491   61.093   3.8977   66.163   3.6645 -5.069984 5.349831 
1 1 1    2   22   42 o   46.370   4.4087   22.720   3.9883   22.928   5.1309   22.402   6.3396   46.915   5.4683   45.826   6.9170 1.088234 8.817466 
1 1 1    2   22   43 o   28.104   5.8823   9.0312   3.8482   4.1933   5.7333   12.998   5.1914   22.380   8.7866   33.828   7.8232 -11.44746 11.76465 
1 1 1    2   22   44 o   34.915   6.0157   14.140   4.1613   14.222   6.0779   14.067   5.7093   34.902   8.7225   34.928   8.2870 -0.2587891E-01 12.03149 
1 1 1    2   22   45 o   28.061   6.6837   9.4332   4.5033   7.4859   6.4616   11.272   6.2795   25.824   9.5087   30.298   9.3955 -4.473705 13.36749 
1 1 1    2   22   46 o   25.805   6.4350   7.7366   4.0783   7.4414   5.2452   8.1878   6.4852   25.239   8.6342   26.370   9.5439 -1.131388 12.86994 
1 1 1    2   22   47 o   21.179   6.2134   3.2965   4.4199   6.0692   6.3110   0.6274   6.1919   23.526   9.2227   18.831   8.3288 4.695593 12.42687 
1 1 1    2   22   48 o   19.623   6.0002   2.1982   4.3145   2.6687   6.2607   1.7727   5.9541   20.113   8.6416   19.133   8.3265 0.9794369 12.00033 
1 1 1    2   22   49 o   25.236   6.8613   8.4143   5.0610   10.430   6.1684   4.2618   8.8528   27.688   9.3633   22.784   10.032 4.903948 13.72265 
1 1 1    2   22   50 o   36.081   5.7895   17.650   4.5149   26.177   6.2987   8.6393   6.4750   47.132   6.6819   25.030   9.4565 22.10254 11.57896 
1 1 1    2   23    0 o  523.406   3.7172  2741.33   38.900  2717.28   54.620  2766.08   55.415  521.078   5.2423  525.735   5.2715 0.000000 0.000000 
1 1 1    2   23    1 o  326.958   1.9067  1070.68   12.374  1057.62   18.625  1080.99   16.555  325.167   2.8640  328.750   2.5178 -3.583496 3.813386 
1 1 1    2   23    2 o  137.732   1.3744  189.354   3.7539  192.531   5.7142  186.941   4.9791  138.746   2.0592  136.719   1.8209 2.027008 2.748853 
1 1 1    2   23    3 o  443.963   2.2742  1965.22   20.145  2061.79   29.769  1883.65   27.361  453.988   3.2787  433.938   3.1527 20.05048 4.548493 
1 1 1    2   23    4 o  131.301   1.4282  172.260   3.7180  173.654   5.6529  171.196   4.9359  131.768   2.1450  130.834   1.8863 0.9336700 2.856466 
1 1 1    2   23    5 o  559.324   3.4151  3131.06   36.061  3130.47   62.301  3131.36   44.222  559.211   5.5704  559.437   3.9524 -0.2260742 6.830162 
1 1 1    2   23    6 o  286.473   2.0084  823.817   10.834  812.195   18.748  829.644   13.275  284.937   3.2899  288.009   2.3047 -3.072174 4.016812 
1 1 1    2   23    7 o   97.665   1.5142   95.351   2.9518   96.170   4.3223   94.635   4.0408   98.058   2.2040   97.273   2.0770 0.7848816 3.028457 
1 1 1    2   23    8 o   57.837   2.1636   33.483   2.4620   33.351   3.8401   33.575   3.2082   57.738   3.3254   57.936   2.7688 -0.1976547 4.327195 
1 1 1    2   23    9 o   44.067   3.2586   19.148   2.8420   17.560   3.7082   21.408   4.4241   41.887   4.4265   46.246   4.7832 -4.358799 6.517148 
1 1 1    2   23   10 o  505.507   3.1228  2559.25   29.714  2561.95   36.340  2553.80   51.614  505.993   3.5909  505.020   5.1100 0.9730835 6.245587 
1 1 1    2   23   11 o  219.684   1.5525  480.621   6.6361  473.773   8.4286  491.789   10.764  217.640   1.9364  221.727   2.4272 -4.086121 3.104987 
1 1 1    2   23   12 o  439.333   2.4542  1927.13   21.221  1907.14   27.584  1956.12   33.216  436.575   3.1591  442.091   3.7567 -5.516022 4.908459 
1 1 1    2   23   13 o   59.907   2.3619   38.642   2.6002   45.140   3.2848   27.739   4.2553   67.173   2.4451   52.641   4.0418 14.53239 4.723801 
1 1 1    2   23   14 o  215.735   1.4329  464.759   6.1499  458.170   8.2547  472.980   9.2198  214.022   1.9285  217.449   2.1200 -3.426071 2.865892 
1 1 1    2   23   15 o  197.567   1.4567  390.432   5.7524  390.769   8.2801  390.117   7.9975  197.648   2.0946  197.485   2.0248 0.1630402 2.913332 
1 1 1    2   23   16 o  334.582   2.1738  1121.75   14.048  1114.56   23.049  1125.99   17.720  333.697   3.4536  335.468   2.6411 -1.771088 4.347692 
1 1 1    2   23   17 o  434.235   2.4338  1888.21   20.975  1882.73   31.659  1892.50   28.004  433.645   3.6503  434.826   3.2201 -1.181793 4.867652 
1 1 1    2   23   18 f  331.287   2.3812  1096.85   15.322  1090.71   19.444  1106.91   24.885  330.112   2.9451  332.463   3.7426 -2.351288 4.762419 
1 1 1    2   23   19 o  298.476   1.8447  892.120   10.829  894.743   14.098  888.345   16.912  299.032   2.3572  297.920   2.8383 1.111725 3.689481 
1 1 1    2   23   20 o  242.183   1.6587  588.473   7.9272  596.914   10.436  576.957   12.189  244.255   2.1363  240.111   2.5381 4.143539 3.317477 
1 1 1    2   23   21 o   74.528   2.5240   53.242   3.3579   60.965   6.6101   50.556   3.8984   77.988   4.2379   71.068   2.7427 6.920403 5.047989 
1 1 1    2   23   22 f   94.878   1.5828   90.118   3.0009   90.952   4.1703   89.223   4.3217   95.334   2.1872   94.421   2.2885 0.9134216 3.165634 
1 1 1    2   23   23 o  248.381   1.5613  617.401   7.7560  616.251   10.950  618.559   10.987  248.149   2.2063  248.613   2.2097 -0.4638824 3.122621 
1 1 1    2   23   24 o   77.850   1.8944   60.058   2.9045   57.326   3.7548   64.128   4.5832   75.675   2.4809   80.025   2.8636 -4.349831 3.788776 
1 1 1    2   23   25 o  141.239   1.5264  199.629   4.3032  200.227   6.2918  199.104   5.8986  141.433   2.2243  141.044   2.0911 0.3893890 3.052871 
1 1 1    2   23   26 o  129.478   1.5821  167.245   4.0392  164.512   5.2669  171.149   6.2940  128.208   2.0541  130.748   2.4069 -2.540237 3.164229 
1 1 1    2   23   27 o   70.336   2.4062   50.283   3.2323   47.178   5.3577   52.059   4.0529   68.578   3.9062   72.093   2.8109 -3.515144 4.812464 
1 1 1    2   23   28 o  153.125   1.4839  234.707   4.5444  232.422   6.4044  237.025   6.4494  152.374   2.1015  153.876   2.0956 -1.502075 2.967844 
1 1 1    2   23   29 o  109.086   1.8182  118.964   3.9089  117.836   5.0985  120.572   6.0883  108.475   2.3501  109.697   2.7751 -1.221214 3.636446 
1 1 1    2   23   30 o   82.961   2.5983   69.105   3.8986   69.130   4.6170   69.044   7.2772   83.054   2.7795   82.869   4.3908 0.1856918 5.196643 
1 1 1    2   23   31 o  188.347   1.5608  355.302   5.8793  354.465   8.3108  356.140   8.3185  188.125   2.2089  188.569   2.2057 -0.4443054 3.121548 
1 1 1    2   23   32 o   91.846   1.9292   84.575   3.5438   84.563   4.9976   84.587   5.0259   91.840   2.7208   91.852   2.7359 -0.1198578E-01 3.858480 
1 1 1    2   23   33 o   50.226   3.3496   26.120   3.2711   20.730   4.8657   30.564   4.4186   45.315   5.3688   55.138   4.0069 -9.823322 6.699162 
1 1 1    2   23   34 o   65.837   2.7594   43.096   3.6100   50.171   5.4471   37.554   4.8208   70.602   3.8576   61.073   3.9468 9.528584 5.518885 
1 1 1    2   23   35 o   28.304   5.4098   8.4576   3.2004   10.831   4.5499   6.1333   4.5026   31.907   7.2870   24.701   7.9976 7.206367 10.81951 
1 1 1    2   23   36 o   34.360   5.0221   12.561   3.3720   14.192   4.5437   10.562   5.0308   37.324   6.0869   31.397   7.9897 5.926428 10.04413 
1 1 1    2   23   37 o  102.882   1.9765  106.473   4.0607  100.575   5.7789  112.225   5.7071  100.048   2.8881  105.716   2.6992 -5.667839 3.953087 
1 1 1    2   23   38 o   56.943   3.3183   33.499   3.6714   30.346   5.7672   35.648   4.7606   54.531   5.2880   59.356   4.0102 -4.825722 6.636633 
1 1 1    2   23   39 o   44.311   4.0070   21.023   3.2414   12.948   4.5289   29.504   4.6413   34.749   6.7577   53.872   4.3077 -19.12256 8.013905 
1 1 1    2   23   40 o   41.617   4.0394   17.674   3.3134   13.918   4.4406   22.391   4.9768   36.607   6.0653   46.628   5.3368 -10.02087 8.078882 
1 1 1    2   23   41 o   42.532   3.8009   18.799   3.2258   20.220   4.5630   17.379   4.5610   44.202   5.1616   40.863   5.5808 3.339005 7.601811 
1 1 1    2   23   42 o   20.439   5.5455   2.5754   3.4201   6.3084   4.9246  -0.9024   4.7533   24.438   8.3662   16.441   7.2813 7.997120 11.09102 
1 1 1    2   23   43 o   33.772   6.8749   12.875   4.8540   17.475   7.7807   9.9446   6.2107   38.168   10.053   29.376   9.3811 8.791517 13.74989 
1 1 1    2   23   44 o   25.704   6.1330   6.8332   4.2670   0.5477   6.3235   12.088   5.7819   19.575   8.5496   31.832   8.7953 -12.25675 12.26591 
1 1 1    2   23   45 o   56.660   4.2342   34.868   4.5745   48.642   6.7135   22.930   6.2500   67.852   4.9471   45.468   6.8730 22.38395 8.468307 
1 1 1    2   23   46 o   22.074   6.2832   4.4768   4.2598   5.1593   6.0801   3.8187   5.9699   22.756   9.0121   21.392   8.7578 1.364267 12.56648 
1 1 1    2   23   47 o   20.621   5.8046   1.9712   4.1883  -5.1110   5.9726   8.8239   5.8750   15.048   7.1804   26.194   9.1223 -11.14665 11.60924 
1 1 1    2   23   48 o   21.345   6.2794   3.9711   4.5097   1.5615   6.4258   6.3098   6.3305   19.394   8.5431   23.297   9.2054 -3.902626 12.55883 
1 1 1    2   23   49 f   10.845   5.4826 -16.9960   5.8015 -16.9960   5.8015  ?   ?    10.845   5.4826  ?   ?       ?      ? 
1 1 1    2   24    0 o  501.405   4.3989  2475.21   40.730  2625.51   74.372  2410.82   48.679  511.995   7.2663  490.815   4.9601 0.000000 0.000000 
1 1 1    2   24    1 o  432.462   2.3990  1869.96   20.530  1863.74   27.110  1878.33   31.435  431.632   3.1404  433.292   3.6274 -1.660797 4.797921 
1 1 1    2   24    2 f  222.005   1.4188  492.794   6.2988  485.094   8.8113  500.841   9.0076  220.232   2.0005  223.778   2.0126 -3.545761 2.837679 
1 1 1    2   24    3 f   84.182   1.6599   70.897   2.7938   71.563   3.9112   70.203   3.9921   84.586   2.3120   83.778   2.3825 0.8081818 3.319888 
1 1 1    2   24    4 o  352.719   2.0408  1240.90   14.203  1266.34   22.067  1222.90   18.558  355.789   3.1011  349.650   2.6539 6.138794 4.081659 
1 1 1    2   24    5 o  336.735   1.8277  1132.81   12.299  1168.72   17.837  1100.26   16.983  341.816   2.6091  331.655   2.5603 10.16125 3.655497 
1 1 1    2   24    6 o  196.504   1.3699  386.200   5.3832  386.592   7.6639  385.819   7.5630  196.602   1.9491  196.406   1.9254 0.1963196 2.739701 
1 1 1    2   24    7 o  278.689   1.8796  775.219   10.458  804.878   15.348  749.515   14.288  283.651   2.7054  273.726   2.6099 9.925629 3.759116 
1 1 1    2   24    8 o  263.440   1.9420  688.466   9.4770  709.683   17.106  679.069   11.384  266.324   3.2115  260.555   2.1845 5.768250 3.884017 
1 1 1    2   24    9 o  250.382   1.8894  618.413   8.7412  649.957   15.922  604.804   10.458  254.870   3.1236  245.895   2.1266 8.974548 3.778752 
1 1 1    2   24   10 o  244.310   1.5049  596.686   7.3354  592.114   10.010  601.988   10.780  243.302   2.0572  245.318   2.1971 -2.015808 3.009877 
1 1 1    2   24   11 o  217.561   1.4324  472.614   6.2041  465.000   8.3529  481.984   9.2659  215.613   1.9370  219.510   2.1106 -3.897247 2.864716 
1 1 1    2   24   12 o  184.719   1.4644  341.505   5.2941  342.270   6.8216  340.347   8.3949  184.984   1.8438  184.453   2.2756 0.5312042 2.928848 
1 1 1    2   24   13 o  228.709   1.4717  523.074   6.7139  521.028   9.1584  525.451   9.8714  228.228   2.0064  229.190   2.1535 -0.9618988 2.943370 
1 1 1    2   24   14 o  161.855   1.3580  260.940   4.3508  254.670   5.7242  269.519   6.6952  159.565   1.7937  164.145   2.0394 -4.579971 2.715984 
1 1 1    2   24   15 o   48.136   2.5351   23.242   2.3908   23.426   3.0917   22.967   3.7708   48.380   3.1952   47.893   3.9368 0.4871216 5.070268 
1 1 1    2   24   16 o  230.023   1.5947  529.943   7.3158  521.173   10.707  537.623   10.020  228.231   2.3456  231.814   2.1611 -3.583328 3.189412 
1 1 1    2   24   17 o  214.816   2.0400  462.247   8.7093  465.314   11.700  458.435   13.043  215.627   2.7130  214.005   3.0473 1.621567 4.080019 
1 1 1    2   24   18 o  144.515   1.4914  209.886   4.1236  212.220   5.1466  205.702   6.8912  145.653   1.7667  143.377   2.4032 2.275192 2.982728 
1 1 1    2   24   19 f  149.137   1.7993  223.629   5.0158  219.645   8.7958  225.549   6.1059  148.128   2.9690  150.147   2.0333 -2.019012 3.598508 
1 1 1    2   24   20 o  137.165   1.3432  188.553   3.6582  190.983   4.9053  185.507   5.4911  138.167   1.7751  136.163   2.0164 2.003799 2.686410 
1 1 1    2   24   21 o  195.799   1.5397  385.145   5.9392  392.705   7.7985  374.704   9.1646  198.109   1.9682  193.490   2.3682 4.619446 3.079366 
1 1 1    2   24   22 o   37.265   3.2767   13.972   2.4348   14.600   3.3668   13.284   3.5255   38.151   4.4125   36.380   4.8454 1.771030 6.553465 
1 1 1    2   24   23 o   76.999   1.9410   59.429   2.9858   61.343   4.1717   57.419   4.2754   78.274   2.6648   75.724   2.8230 2.550529 3.882080 
1 1 1    2   24   24 o   93.096   1.6548   86.771   3.0799   87.100   4.3014   86.425   4.4120   93.279   2.3056   92.914   2.3742 0.3650970 3.309540 
1 1 1    2   24   25 o   30.635   4.4056   9.7757   2.6011   9.4437   3.5556   10.158   3.8150   30.079   6.1230   31.190   6.3362 -1.110994 8.811264 
1 1 1    2   24   26 o  133.100   1.6132  177.196   4.2753  178.924   6.3677  175.779   5.7688  133.684   2.3816  132.517   2.1766 1.167511 3.226433 
1 1 1    2   24   27 o   81.291   1.9674   62.642   3.0735   54.315   3.7653   79.271   5.3208   73.642   2.5565   88.941   2.9912 -15.29870 3.934818 
1 1 1    2   24   28 o  152.433   1.4877  232.582   4.5321  231.627   6.2846  233.616   6.5420  152.110   2.0658  152.755   2.1413 -0.6456146 2.975376 
1 1 1    2   24   29 o   74.286   2.1430   55.379   3.1806   57.074   4.4456   53.601   4.5523   75.457   2.9458   73.115   3.1131 2.341553 4.285921 
1 1 1    2   24   30 o   83.756   2.6092   71.305   4.0055   72.638   4.8117   68.296   7.2287   85.120   2.8264   82.392   4.3868 2.728912 5.218470 
1 1 1    2   24   31 o  101.536   1.8217  102.933   3.6848   99.102   4.9583  107.658   5.5069   99.442   2.4930  103.631   2.6570 -4.188164 3.643477 
1 1 1    2   24   32 o   52.120   3.0323   27.330   3.1596   26.421   4.4644   28.242   4.4724   51.247   4.3557   52.993   4.2198 -1.746716 6.064568 
1 1 1    2   24   33 o   69.092   3.2153   48.043   4.4311   53.282   6.4303   43.306   6.1146   72.687   4.4233   65.498   4.6677 7.188515 6.430658 
1 1 1    2   24   34 o   36.616   4.5074   14.184   3.1499   18.071   4.4307   10.211   4.4789   42.252   5.2432   30.981   7.3333 11.27117 9.014887 
1 1 1    2   24   35 o   35.681   5.0302   13.377   3.5189   11.254   4.9987   15.462   4.9545   32.429   7.7925   38.932   6.3630 -6.502911 10.06036 
1 1 1    2   24   36 o  105.302   1.9192  111.067   4.0355  120.101   5.8556  102.894   5.5693  109.377   2.6768  101.228   2.7509 8.148895 3.838328 
1 1 1    2   24   37 o   64.265   2.7005   41.613   3.4628   37.765   4.7878   45.835   5.0142   61.139   3.9155   67.390   3.7203 -6.250191 5.401099 
1 1 1    2   24   38 f   27.378   5.7984   7.8623   3.3796   9.4330   5.3290   6.8056   4.3710   29.420   8.5498   25.337   7.8350 4.083111 11.59682 
1 1 1    2   24   39 o   49.233   3.3002   24.765   3.2485   25.092   4.5555   24.427   4.6335   49.579   4.5942   48.886   4.7391 0.6938057 6.600437 
1 1 1    2   24   40 o   27.292   5.1323   8.2603   2.8787   6.7450   4.2530   9.5414   3.9107   25.003   7.7279   29.580   6.7558 -4.576908 10.26453 
1 1 1    2   24   41 o   18.970   5.3063   0.7020   3.3870   5.8339   4.8505  -4.1813   4.7315   23.802   8.2889   14.138   6.6272 9.664199 10.61251 
1 1 1    2   24   42 o   15.289   4.9238  -3.1728   3.4419  -6.5771   4.8455   0.2943   4.8899   13.008   6.2691   17.570   7.5943 -4.561481 9.847558 
1 1 1    2   24   43 o   22.189   6.4181   2.9818   4.7429  -1.4392   7.3755   6.0991   6.1932   19.737   8.8858   24.642   9.2635 -4.904661 12.83627 
1 1 1    2   24   44 o   31.550   6.4319   12.211   4.2809   12.587   5.9280   11.801   6.1887   32.136   8.9158   30.964   9.2728 1.171982 12.86379 
1 1 1    2   24   45 o   20.897   5.7423   1.1835   4.2441  -7.8085   6.2181   9.0263   5.8071   14.535   7.0258   27.259   9.0849 -12.72410 11.48468 
1 1 1    2   24   46 o   25.551   6.0670   6.9230   4.1965   0.7531   5.7998   13.703   6.0795   18.442   8.1201   32.660   9.0166 -14.21800 12.13405 
1 1 1    2   24   47 o   23.577   6.7357   6.3033   4.9478   4.0132   8.1665   7.6314   6.2192   22.459   9.7622   24.696   9.2831 -2.237228 13.47135 
1 1 1    2   24   48 o   25.076   6.1304   7.3991   4.3240   13.262   5.9663   0.9128   6.2755   31.468   9.0148   18.684   8.3101 12.78356 12.26070 
1 1 1    2   24   49 o   20.364   6.1571   3.5331   4.4433   2.3429   6.0221   4.9554   6.5829   19.145   8.3526   21.583   9.0483 -2.438669 12.31411 
1 1 1    2   25    0 o  414.019   3.0457  1715.37   25.212  1700.26   35.470  1730.80   35.844  412.177   4.3038  415.862   4.3107 0.000000 0.000000 
1 1 1    2   25    1 o  294.299   1.6702  865.966   9.8272  881.227   14.123  851.643   13.683  296.811   2.3792  291.787   2.3446 5.023468 3.340333 
1 1 1    2   25    2 o  281.171   1.7435  791.505   9.7096  795.800   12.886  785.864   14.768  282.060   2.2843  280.281   2.6345 1.779205 3.486959 
1 1 1    2   25    3 o  126.326   1.6031  159.632   4.0497  156.244   5.7151  163.048   5.7392  124.980   2.2864  127.673   2.2476 -2.693039 3.206185 
1 1 1    2   25    4 o  600.827   2.9907  3613.56   35.938  3614.35   50.840  3612.76   50.808  600.893   4.2303  600.761   4.2287 0.1323242 5.981420 
1 1 1    2   25    5 o  392.362   2.0620  1539.88   16.178  1522.47   22.622  1558.11   23.146  390.093   2.8995  394.631   2.9327 -4.538330 4.124034 
1 1 1    2   25    6 o  181.627   1.4681  328.723   5.2526  322.972   6.8307  337.044   8.2165  179.695   1.9006  183.560   2.2381 -3.865311 2.936237 
1 1 1    2   25    7 o  332.927   1.8146  1108.80   12.082  1103.62   16.984  1114.10   17.191  332.141   2.5567  333.712   2.5757 -1.571747 3.629212 
1 1 1    2   25    8 o  141.659   1.3295  200.721   3.7665  203.824   5.3343  197.636   5.3190  142.751   1.8684  140.567   1.8920 2.183884 2.659030 
1 1 1    2   25    9 o  488.423   3.0608  2383.69   28.040  2402.39   49.166  2374.67   34.135  489.737   5.0197  487.109   3.5039 2.627441 6.121602 
1 1 1    2   25   10 o  297.241   1.8371  885.486   10.872  866.380   16.062  901.642   14.770  294.269   2.7291  300.212   2.4599 -5.942902 3.674102 
1 1 1    2   25   11 o  350.727   2.1945  1230.52   15.388  1215.99   21.439  1245.96   22.099  348.595   3.0751  352.859   3.1315 -4.264557 4.388906 
1 1 1    2   25   12 o  141.889   1.4954  201.258   4.2347  203.422   6.2086  199.376   5.7908  142.601   2.1769  141.178   2.0509 1.422272 2.990825 
1 1 1    2   25   13 o  247.793   1.6633  611.820   8.1651  631.784   12.523  597.056   10.769  251.288   2.4918  244.298   2.2041 6.990433 3.326669 
1 1 1    2   25   14 o  177.332   1.9930  314.793   6.6370  314.447   11.585  314.961   8.0977  177.237   3.2681  177.428   2.2820 -0.1908569 3.985989 
1 1 1    2   25   15 o  229.958   1.6052  529.289   7.3645  526.210   10.784  531.980   10.081  229.327   2.3512  230.589   2.1860 -1.262878 3.210426 
1 1 1    2   25   16 o  126.287   1.6310  160.463   4.0701  165.841   5.4077  153.435   6.1817  128.748   2.1001  123.827   2.4961 4.921265 3.262059 
1 1 1    2   25   17 o  178.683   1.8106  320.852   6.2154  324.416   7.7976  314.643   10.293  180.068   2.1652  177.298   2.9027 2.770142 3.621270 
1 1 1    2   25   18 o  126.579   1.3796  159.820   3.4425  157.537   4.4879  163.082   5.3656  125.489   1.7882  127.668   2.1014 -2.179497 2.759237 
1 1 1    2   25   19 o  131.994   1.4253  174.229   3.7534  172.969   5.1240  175.689   5.5137  131.482   1.9486  132.506   2.0805 -1.024551 2.850540 
1 1 1    2   25   20 o  147.170   1.3617  216.847   3.9722  217.716   5.2818  215.716   6.0268  147.515   1.7902  146.825   2.0524 0.6907349 2.723475 
1 1 1    2   25   21 o  108.966   1.4335  118.549   3.0836  117.197   4.0374  120.441   4.7770  108.228   1.8652  109.704   2.1772 -1.476677 2.866944 
1 1 1    2   25   22 o  176.449   1.4441  313.249   4.8767  317.463   6.0930  305.737   8.1349  178.129   1.7103  174.770   2.3273 3.359009 2.888151 
1 1 1    2   25   23 f  136.129   1.4219  185.530   3.8693  188.074   5.4085  182.863   5.5379  137.087   1.9727  135.171   2.0485 1.916687 2.843888 
1 1 1    2   25   24 o  147.718   1.5180  218.316   4.4709  219.592   6.5950  217.230   6.0817  148.112   2.2264  147.324   2.0641 0.7882233 3.035947 
1 1 1    2   25   25 o   98.419   1.8935   98.076   3.6453   91.487   5.6813  102.687   4.7526   95.561   2.9726  101.277   2.3463 -5.715446 3.787034 
1 1 1    2   25   26 o  153.542   1.8504  238.057   5.2869  241.486   6.4206  230.836   9.3175  155.320   2.0669  151.765   3.0697 3.555328 3.700700 
1 1 1    2   25   27 o  111.865   1.6162  125.155   3.6056  123.399   4.9016  127.225   5.3224  111.016   2.2076  112.714   2.3610 -1.697845 3.232346 
1 1 1    2   25   28 o   71.597   2.5942   51.214   3.6238   52.516   5.8360   50.397   4.6231   72.307   4.0356   70.888   3.2608 1.418861 5.188345 
1 1 1    2   25   29 o   50.769   3.4023   26.314   3.4046   28.932   4.6019   23.147   5.0604   53.635   4.2901   47.904   5.2819 5.730995 6.804619 
1 1 1    2   25   30 o   96.099   1.8637   92.547   3.5726  101.838   5.1227   83.749   4.9851  100.802   2.5410   91.397   2.7272 9.405182 3.727470 
1 1 1    2   25   31 o   81.140   2.1318   65.944   3.4571   68.328   5.0029   63.766   4.7826   82.540   3.0306   79.740   2.9989 2.800491 4.263570 
1 1 1    2   25   32 o  118.462   1.9424  140.771   4.6019  141.781   6.5283  139.774   6.4880  118.884   2.7457  118.040   2.7482 0.8446579 3.884782 
1 1 1    2   25   33 o  106.520   1.9745  113.709   4.1725  114.967   6.3304  112.742   5.5483  107.019   2.9576  106.022   2.6166 0.9970169 3.948931 
1 1 1    2   25   34 o   54.887   3.1592   31.006   3.3994   26.114   5.0549   35.045   4.5932   50.794   4.9759   58.980   3.8939 -8.186043 6.318377 
1 1 1    2   25   35 o  123.478   1.8453  153.545   4.5328  158.956   6.1672  147.188   6.6846  125.878   2.4497  121.077   2.7605 4.800720 3.690683 
1 1 1    2   25   36 o   54.102   3.0535   29.628   3.3020   28.581   4.6854   30.662   4.6541   53.139   4.4087   55.066   4.2260 -1.927074 6.107013 
1 1 1    2   25   37 o   66.086   2.5603   44.276   3.3731   40.908   4.8241   47.499   4.7183   63.585   3.7934   68.587   3.4396 -5.002666 5.120648 
1 1 1    2   25   38 f   95.165   2.2354   91.084   4.1869   93.192   6.5624   89.637   5.4374   96.017   3.4173   94.314   2.8826 1.703178 4.470705 
1 1 1    2   25   39 o   79.734   2.2398   64.037   3.5653   59.847   4.8783   68.841   5.2237   76.943   3.1700   82.524   3.1650 -5.580627 4.479533 
1 1 1    2   25   40 f   43.394   4.3053   20.428   3.4843   14.049   4.9033   26.934   4.9521   35.720   7.1157   51.068   4.8486 -15.34742 8.610583 
1 1 1    2   25   41 o   47.866   5.4600   23.978   5.2270   23.978   5.2270  ?   ?    47.866   5.4600  ?   ?       ?      ? 
1 1 1    2   25   42 o   25.189   6.4395   6.4777   4.2287   4.6217   5.9652   8.3526   5.9954   23.055   8.9810   27.323   9.2311 -4.268496 12.87908 
1 1 1    2   25   43 o   21.452   6.3922   2.6580   4.6671   0.8002   7.5062   3.8288   5.9590   21.050   9.2532   21.854   8.8216 -0.8039818 12.78443 
1 1 1    2   25   44 o   21.071   6.1502   3.1888   4.2183   2.5011   5.9247   3.8959   6.0073   20.405   8.5706   21.737   8.8230 -1.331139 12.30042 
1 1 1    2   25   45 o   13.643   4.6827  -7.6500   4.0089  -8.5077   5.8658  -6.8981   5.4916   13.618   6.6388   13.668   6.6059 -0.4965210E-01 9.365473 
1 1 1    2   25   46 o   28.450   6.4008   10.472   4.1849   7.8670   5.7530   13.400   6.0989   25.019   8.9955   31.880   9.1085 -6.861017 12.80169 
1 1 1    2   25   47 o   23.712   6.9414   6.0157   5.0842   7.6753   9.0990   5.2623   6.1305   25.240   10.612   22.184   8.9506 3.056198 13.88277 
1 1 1    2   25   48 o   17.869   5.5965   0.8257   3.8678   0.5391   4.9226   1.2883   6.2530   16.849   7.4425   18.888   8.3600 -2.039429 11.19291 
1 1 1    2   26    0 o  356.659   2.7115  1271.98   19.322  1300.10   27.984  1246.36   26.711  360.420   3.8831  352.898   3.7855 0.000000 0.000000 
1 1 1    2   26    1 o  130.497   1.3766  170.278   3.5922  174.396   5.1321  166.322   5.0296  132.044   1.9433  128.951   1.9502 3.092987 2.753152 
1 1 1    2   26    2 o  106.069   1.6313  113.539   3.4028  106.612   5.2261  118.638   4.4835  103.232   2.5312  108.907   2.0584 -5.674683 3.262556 
1 1 1    2   26    3 o  129.697   1.3742  168.191   3.5637  173.646   5.0903  162.947   4.9909  131.759   1.9317  127.635   1.9551 4.123848 2.748435 
1 1 1    2   26    4 o  278.186   1.7377  775.492   9.5913  784.988   12.826  763.446   14.446  280.129   2.2893  276.244   2.6147 3.884674 3.475319 
1 1 1    2   26    5 o  143.552   1.6371  208.944   4.4676  215.595   5.5663  196.903   7.4900  146.814   1.8957  140.289   2.6695 6.525024 3.274103 
1 1 1    2   26    6 f  290.391   1.7858  844.623   10.278  851.180   13.676  836.115   15.579  291.696   2.3443  289.086   2.6946 2.609955 3.571589 
1 1 1    2   26    7 o  209.239   1.5107  435.822   6.2269  426.097   8.0898  449.960   9.7544  206.394   1.9598  212.084   2.2997 -5.690216 3.021457 
1 1 1    2   26    8 o  171.832   1.3334  295.307   4.5822  292.975   6.4325  297.709   6.5290  171.144   1.8793  172.521   1.8922 -1.376999 2.666853 
1 1 1    2   26    9 o  229.019   1.4583  524.608   6.6792  531.144   9.5011  518.221   9.3916  230.430   2.0616  227.609   2.0631 2.820541 2.916600 
1 1 1    2   26   10 o  239.085   1.6281  573.240   7.6774  580.464   10.089  563.305   11.833  240.887   2.0942  237.283   2.4934 3.604141 3.256192 
1 1 1    2   26   11 o  314.697   1.7662  991.022   11.115  1001.03   15.628  980.777   15.811  316.307   2.4704  313.087   2.5250 3.220154 3.532479 
1 1 1    2   26   12 o  273.880   1.7560  749.387   9.5366  759.288   14.509  741.855   12.654  275.460   2.6336  272.299   2.3236 3.160431 3.512090 
1 1 1    2   26   13 o  158.025   2.3579   0.0000   0.0000  ?   ?   249.865   7.4520  ?   ?   158.025   2.3579      ?      ? 
1 1 1    2   26   14 o  125.343   1.6646  157.724   4.1416  161.815   5.5685  152.659   6.1958  127.174   2.1893  123.513   2.5082 3.660622 3.329256 
1 1 1    2   26   15 o  118.578   1.5284  140.912   3.4592  141.459   4.2971  139.905   5.8308  118.915   1.8068  118.241   2.4656 0.6734085 3.056764 
1 1 1    2   26   16 o   34.571   5.6617   11.079   3.2166   10.121   3.5804   15.088   7.3242   31.237   5.9453   37.905   9.6370 -6.668417 11.32333 
1 1 1    2   26   17 o  134.910   1.3573  182.590   3.6325  186.193   4.8649  178.050   5.4611  136.423   1.7830  133.397   2.0469 3.025986 2.714586 
1 1 1    2   26   18 o   29.484   3.7171   8.9729   2.0790   9.2635   2.6656   8.5216   3.3220   30.392   4.3854   28.576   6.0031 1.815502 7.434289 
1 1 1    2   26   19 o   83.207   1.6333   70.084   2.6459   73.051   3.4155   65.631   4.1841   85.443   1.9987   80.971   2.5837 4.472481 3.266571 
1 1 1    2   26   20 o   58.636   2.0730   34.562   2.3571   34.982   2.9975   33.881   3.8157   59.115   2.5353   58.156   3.2805 0.9586754 4.146037 
1 1 1    2   26   21 f  128.264   1.4297  164.318   3.6600  159.937   4.9916  169.411   5.3825  126.421   1.9742  130.107   2.0685 -3.685677 2.859401 
1 1 1    2   26   22 o  143.832   1.4616  206.781   4.0874  205.898   5.1978  208.211   6.6166  143.444   1.8118  144.219   2.2940 -0.7746582 2.923135 
1 1 1    2   26   23 o  128.943   1.6088  166.791   4.0698  168.292   5.2790  164.591   6.3898  129.673   2.0355  128.213   2.4919 1.460251 3.217558 
1 1 1    2   26   24 o  148.367   1.6759  220.778   4.9533  225.158   6.7512  215.671   7.2898  149.973   2.2508  146.762   2.4835 3.210587 3.351724 
1 1 1    2   26   25 o   47.052   2.8562   22.207   2.6847   20.752   3.7431   23.748   3.8528   45.463   4.1167   48.641   3.9604 -3.177860 5.712438 
1 1 1    2   26   26 o   83.397   1.9252   69.685   3.2109   69.877   4.5190   69.489   4.5632   83.514   2.7055   83.280   2.7397 0.2337799 3.850434 
1 1 1    2   26   27 o   84.396   2.0098   71.577   3.3832   67.024   4.8534   75.881   4.7187   81.769   2.9677   87.022   2.7112 -5.252853 4.019690 
1 1 1    2   26   28 o   79.240   2.4333   63.465   3.7282   61.240   6.0517   64.826   4.7331   78.074   3.8757   80.407   2.9432 -2.332932 4.866534 
1 1 1    2   26   29 o  166.299   1.6950  276.181   5.5450  272.113   7.1928  282.141   8.7056  164.822   2.1820  167.775   2.5944 -2.952560 3.389998 
1 1 1    2   26   30 o  106.629   1.7961  114.110   3.8239  120.515   5.3727  107.534   5.4436  109.674   2.4494  103.584   2.6276 6.089554 3.592204 
1 1 1    2   26   31 o   71.181   2.8894   50.354   3.8390   49.224   4.6337   52.826   6.8555   70.006   3.3095   72.356   4.7374 -2.349762 5.778873 
1 1 1    2   26   32 o   78.043   2.5853   60.826   3.8745   62.802   6.5019   59.737   4.8246   78.959   4.1173   77.127   3.1277 1.832321 5.170552 
1 1 1    2   26   33 o   45.198   3.5881   20.665   3.1956   16.229   4.3895   25.667   4.6613   39.994   5.4878   50.402   4.6241 -10.40810 7.176196 
1 1 1    2   26   34 o   86.314   2.2147   74.340   3.7999   70.304   5.0515   79.602   5.7672   83.650   3.0194   88.978   3.2408 -5.327858 4.429418 
1 1 1    2   26   35 o   38.596   4.2643   15.527   3.1809   17.949   4.4922   13.091   4.5047   42.009   5.3466   35.182   6.6445 6.827541 8.528548 
1 1 1    2   26   36 o   75.348   2.3245   57.198   3.5006   54.376   4.8803   60.188   5.0240   73.428   3.3232   77.267   3.2511 -3.839035 4.649003 
1 1 1    2   26   37 o   76.903   2.2386   59.676   3.4430   59.578   4.8890   59.772   4.8493   76.837   3.1814   76.969   3.1502 -0.1320267 4.477211 
1 1 1    2   26   38 o   22.101   5.4505   4.4393   3.2706  -0.0413   5.1600   7.4481   4.2284   18.027   7.7967   26.176   7.6187 -8.148643 10.90108 
1 1 1    2   26   39 o   36.834   4.5942   15.027   3.1969   9.8027   4.5677   20.042   4.4758   29.638   7.6545   44.029   5.0828 -14.39046 9.188334 
1 1 1    2   26   40 o   17.218   5.2738  -0.4748   3.4284  -2.6404   4.7435   1.8938   4.9608   15.142   6.9258   19.294   7.9552 -4.151622 10.54763 
1 1 1    2   26   41 o   24.855   6.1512   5.9634   4.0695   1.7306   5.7937   10.085   5.7173   20.140   8.4679   29.569   8.9243 -9.429781 12.30238 
1 1 1    2   26   42 o   31.947   6.2599   12.090   4.1989   14.758   6.0266   9.5721   5.8536   35.383   8.5904   28.511   9.1076 6.872089 12.51973 
1 1 1    2   26   43 o   18.871   5.9924  -1.7047   4.6218   2.6799   7.4964  -4.3933   5.8703   22.115   9.4772   15.628   7.3360 6.486209 11.98475 
1 1 1    2   26   44 o   46.234   5.2544   24.847   4.5936   31.486   6.5145   18.282   6.4782   53.684   6.0675   38.784   8.5801 14.89993 10.50870 
1 1 1    2   26   45 o   16.968   5.4253  -1.5361   4.0211  -4.4292   5.5300   1.7098   5.8574   14.776   6.9921   19.161   8.2972 -4.384578 10.85051 
1 1 1    2   26   46 o   23.857   6.4610   6.8841   4.3201   7.2128   6.2363   6.5808   5.9901   24.222   9.2425   23.492   9.0309 0.7300758 12.92209 
1 1 1    2   26   47 o   20.366   6.2691   2.6868   4.7937   0.4071   7.8141   4.0625   6.0701   19.792   9.0012   20.941   8.7283 -1.149761 12.53815 
1 1 1    2   26   48 o   20.096   6.3147   2.7768   5.0124  -0.6355   9.2040   4.2155   5.9764   19.727   9.2467   20.465   8.6024 -0.7381954 12.62944 
1 1 1    2   27    0 o  128.300   1.9604  164.038   5.0081  174.990   7.4660  155.078   6.7528  132.175   2.8272  124.426   2.7165 0.000000 0.000000 
1 1 1    2   27    1 o   97.122   1.7029   94.607   3.2429   93.123   5.0976   95.617   4.2030   96.477   2.6419   97.768   2.1495 -1.291260 3.405857 
1 1 1    2   27    2 o  338.928   1.8496  1148.09   12.530  1180.77   18.127  1118.20   17.338  343.539   2.6383  334.316   2.5931 9.223389 3.699261 
1 1 1    2   27    3 f  126.208   1.3871  159.333   3.4995  159.477   4.8733  159.180   5.0284  126.267   1.9298  126.149   1.9930 0.1184769 2.774201 
1 1 1    2   27    4 o  542.692   2.9573  2954.64   31.842  2996.65   42.597  2901.44   47.938  547.118   3.8928  538.266   4.4530 8.852417 5.914654 
1 1 1    2   27    5 o   82.745   1.6675   68.339   2.7551   74.048   3.9945   63.159   3.8050   86.034   2.3215   79.456   2.3944 6.578194 3.335061 
1 1 1    2   27    6 o  396.285   2.2526  1569.26   17.655  1587.50   27.135  1555.86   23.248  398.257   3.4068  394.313   2.9479 3.944305 4.505124 
1 1 1    2   27    7 o  280.293   1.7602  782.513   9.7272  765.831   12.666  806.501   15.188  276.678   2.2889  283.907   2.6748 -7.229553 3.520457 
1 1 1    2   27    8 f  345.658   2.2554  1199.14   14.875  1206.91   18.483  1184.84   25.061  347.299   2.6610  344.017   3.6424 3.282562 4.510895 
1 1 1    2   27    9 f  278.723   1.9292  780.857   10.320  789.875   12.931  765.042   17.125  280.977   2.3011  276.469   3.0971 4.507904 3.858411 
1 1 1    2   27   10 o   86.126   1.8998   74.245   3.2515   74.353   4.3600   74.111   4.8805   86.200   2.5290   86.053   2.8358 0.1474915 3.799686 
1 1 1    2   27   11 o  110.294   1.5678  122.025   3.3674  123.113   4.3075  120.316   5.4001  110.934   1.9414  109.653   2.4624 1.280922 3.135677 
1 1 1    2   27   12 o  109.992   1.6766  121.508   3.6306  123.726   4.7576  118.416   5.6179  111.204   2.1391  108.779   2.5823 2.424919 3.353201 
1 1 1    2   27   13 f  396.842   2.4194  1576.96   19.195  1579.14   26.786  1574.66   27.521  397.132   3.3724  396.553   3.4700 0.5787354 4.838831 
1 1 1    2   27   14 o  333.322   2.4193  1117.06   15.876  1086.21   24.548  1139.24   20.815  329.307   3.7272  337.337   3.0853 -8.029999 4.838501 
1 1 1    2   27   15 o  159.554   1.5086  255.202   4.6266  256.455   5.7992  253.010   7.6737  160.107   1.8110  159.002   2.4131 1.105667 3.017110 
1 1 1    2   27   16 o  209.641   1.4276  439.371   5.9642  435.269   8.0826  444.275   8.8372  208.573   1.9376  210.710   2.0970 -2.136719 2.855127 
1 1 1    2   27   17 o  138.738   1.3479  192.755   3.7053  193.822   4.9230  191.362   5.6276  139.186   1.7685  138.289   2.0347 0.8968506 2.695868 
1 1 1    2   27   18 o  206.425   1.5149  427.711   6.1473  433.621   8.0182  419.283   9.5746  208.174   1.9258  204.675   2.3390 3.499298 3.029801 
1 1 1    2   27   19 o  295.314   1.6983  872.859   10.019  870.832   13.829  875.097   14.534  294.960   2.3442  295.668   2.4578 -0.7076111 3.396504 
1 1 1    2   27   20 o   70.037   1.8311   49.647   2.4970   51.628   3.2213   46.666   3.9524   71.818   2.2427   68.257   2.8952 3.560234 3.662249 
1 1 1    2   27   21 o   98.471   1.6510   98.152   3.1073  100.900   3.8912   93.316   5.1620  100.411   1.9376   96.531   2.6738 3.880424 3.302044 
1 1 1    2   27   22 o  117.273   1.4634  137.490   3.3785  136.757   4.3995  138.544   5.2744  116.902   1.8817  117.645   2.2416 -0.7434921 2.926741 
1 1 1    2   27   23 o   52.230   2.3924   27.185   2.4731   26.280   3.2470   28.437   3.8169   51.208   3.1703   53.253   3.5837 -2.044327 4.784790 
1 1 1    2   27   24 o  103.599   1.7537  106.502   3.4050  104.716   4.1294  110.296   6.0186  102.280   2.0187  104.917   2.8682 -2.637001 3.507404 
1 1 1    2   27   25 f   63.855   2.8653   41.310   3.3273   41.834   3.9681   40.069   6.1066   64.601   3.0712   63.110   4.8381 1.491261 5.730593 
1 1 1    2   27   26 o   98.868   1.8312   98.424   3.6026   90.374   5.2119  105.790   4.9854   94.966   2.7441  102.771   2.4255 -7.804237 3.662400 
1 1 1    2   27   27 o   31.039   4.6714   10.185   2.8004   10.713   3.7657   9.5311   4.1887   32.031   6.0977   30.046   7.0786 1.984901 9.342821 
1 1 1    2   27   28 o   33.059   5.0416   12.748   3.2889   5.9182   5.3354   16.934   4.1768   25.152   8.6996   40.967   5.0978 -15.81517 10.08314 
1 1 1    2   27   29 o   71.202   2.6118   50.972   3.7012   51.468   5.0070   50.375   5.4955   71.601   3.4965   70.804   3.8808 0.7966614 5.223597 
1 1 1    2   27   30 f   15.598   4.7614  -2.2929   3.0397   2.2362   4.1850  -7.3503   4.4223   19.093   7.5035   12.102   5.8636 6.991235 9.522848 
1 1 1    2   27   31 f   26.032   5.6886   6.8478   3.2302   6.0370   4.2395   7.9701   4.9876   24.404   7.7463   27.661   8.3329 -3.256447 11.37728 
1 1 1    2   27   32 o  171.528   1.6848  295.356   5.7581  290.967   8.4869  299.099   7.8381  170.324   2.4914  172.732   2.2689 -2.407623 3.369695 
1 1 1    2   27   33 o   99.034   2.0595   97.871   4.0592  104.697   6.1167   92.499   5.4262  102.087   2.9958   95.980   2.8267 6.106857 4.118913 
1 1 1    2   27   34 o   78.646   2.2013   62.164   3.4611   64.585   4.9557   59.859   4.8360   80.143   3.0918   77.149   3.1342 2.994308 4.402508 
1 1 1    2   27   35 o   69.224   2.4871   48.349   3.4340   53.203   4.9185   43.733   4.7967   72.637   3.3857   65.812   3.6443 6.824905 4.974278 
1 1 1    2   27   36 o   16.068   4.8685  -1.1034   3.0186  -4.7842   4.3415   2.3414   4.2000   13.151   6.2105   18.985   7.4992 -5.833719 9.736945 
1 1 1    2   27   37 o   43.804   3.4490   19.692   3.0118   21.498   4.2620   17.891   4.2567   45.861   4.6466   41.746   5.0983 4.115437 6.898060 
1 1 1    2   27   38 o   53.737   2.9826   29.499   3.2046   30.326   4.5339   28.672   4.5301   54.506   4.1591   52.967   4.2763 1.538254 5.965295 
1 1 1    2   27   39 o   22.782   5.5465   4.5866   3.2829   1.2429   4.4597   8.5420   4.8504   17.921   7.4762   27.644   8.1952 -9.722639 11.09300 
1 1 1    2   27   40 o   36.478   5.2522   14.682   3.6686   16.668   5.6711   13.254   4.8109   38.521   7.6325   34.434   7.2171 4.086506 10.50435 
1 1 1    2   27   41 o   29.569   6.6541   10.585   4.6865   13.453   5.8811   5.5964   7.7574   33.894   8.6466   25.244   10.117 8.649523 13.30825 
1 1 1    2   27   42 o   39.348   5.5530   17.879   4.2841   14.545   5.9892   21.373   6.1304   34.763   8.6408   43.933   6.9770 -9.170124 11.10597 
1 1 1    2   27   43 o   29.635   6.2303   8.0054   4.5557   20.486   7.5091   0.7357   5.7309   40.579   9.4247   18.690   8.1512 21.88912 12.46064 
1 1 1    2   27   44 o   51.997   4.2713   29.858   4.4408   29.411   6.3130   30.295   6.2478   51.544   6.1239   52.450   5.9560 -0.9057198 8.542568 
1 1 1    2   27   45 o   34.725   6.1135   15.419   4.2854   19.143   6.2395   12.094   5.8960   39.189   8.2232   30.260   9.0486 8.928959 12.22696 
1 1 1    2   27   46 o   23.307   6.3435   0.4163   4.6564   16.288   8.2547  -6.9911   5.6392   32.994   10.832   13.620   6.6058 19.37407 12.68701 
1 1 1    2   27   47 o   24.005   7.0026   6.2341   5.1229   10.727   9.1013   4.1507   6.1979   27.037   10.907   20.974   8.7857 6.063032 14.00528 
1 1 1    2   28    0 o  133.240   2.5054  172.608   5.8804  189.462   11.680  166.886   6.8057  137.395   4.2597  129.084   2.6386 0.000000 0.000000 
1 1 1    2   28    1 o   75.861   1.7682   57.499   2.6790   53.390   3.7199   61.926   3.8613   73.048   2.5462   78.673   2.4540 -5.624680 3.536312 
1 1 1    2   28    2 o  132.654   1.3741  176.012   3.6451  180.041   5.1808  172.062   5.1296  134.158   1.9309  131.151   1.9556 3.006912 2.748201 
1 1 1    2   28    3 o  225.901   1.6000  509.948   7.1135  507.212   9.2566  513.893   11.117  225.171   2.0555  226.631   2.4527 -1.459915 3.200063 
1 1 1    2   28    4 o  123.754   1.3765  152.941   3.4032  147.849   4.6801  158.654   4.9575  121.573   1.9248  125.935   1.9683 -4.362801 2.753023 
1 1 1    2   28    5 o  269.824   1.5949  728.417   8.6066  729.893   12.130  726.921   12.213  270.100   2.2455  269.548   2.2655 0.5516357 3.189824 
1 1 1    2   28    6 o  282.499   1.6385  798.431   9.2563  794.936   12.981  802.046   13.203  281.871   2.3026  283.127   2.3316 -1.255951 3.276934 
1 1 1    2   28    7 o  231.470   1.5685  534.421   7.1782  525.541   9.4260  546.681   11.075  229.197   2.0563  233.744   2.3691 -4.547531 3.137051 
1 1 1    2   28    8 o  276.226   1.7240  763.491   9.4475  763.485   12.588  763.499   14.296  276.236   2.2785  276.216   2.5878 0.1977539E-01 3.447930 
1 1 1    2   28    9 o  290.804   1.6704  846.186   9.7150  845.922   13.758  846.449   13.720  290.759   2.3659  290.850   2.3586 -0.9118652E-01 3.340742 
1 1 1    2   28   10 o  198.258   1.5300  393.149   6.0376  394.435   8.9968  392.096   8.1438  198.547   2.2657  197.968   2.0568 0.5796509 3.060035 
1 1 1    2   28   11 o  190.738   1.4950  363.463   5.6913  371.938   8.3596  356.141   7.7701  192.805   2.1679  188.671   2.0592 4.133957 2.989965 
1 1 1    2   28   12 o  277.877   2.7093  741.314   11.472  824.047   28.029  724.665   12.574  286.647   4.8892  269.107   2.3362 17.53998 5.418655 
1 1 1    2   28   13 o   68.736   1.8312   46.285   2.4838   41.452   3.2086   53.512   3.9235   64.356   2.4929   73.117   2.6830 -8.760658 3.662377 
1 1 1    2   28   14 o  170.999   1.5019  294.038   4.9903  298.832   6.3727  286.437   8.0240  172.824   1.8437  169.174   2.3715 3.650070 3.003888 
1 1 1    2   28   15 o  292.180   1.6976  854.644   9.9157  861.773   13.857  847.163   14.194  293.433   2.3613  290.927   2.4395 2.506531 3.395111 
1 1 1    2   28   16 o  157.673   1.3498  249.083   4.2279  251.717   5.6762  245.802   6.3364  158.616   1.7893  156.730   2.0214 1.885864 2.699590 
1 1 1    2   28   17 o  207.699   1.4287  431.949   5.9171  435.261   8.0781  428.115   8.6916  208.564   1.9366  206.834   2.1011 1.730453 2.857456 
1 1 1    2   28   18 o  202.797   1.4171  410.601   5.7124  403.154   7.6343  420.075   8.6106  200.720   1.9017  204.874   2.1014 -4.154129 2.834180 
1 1 1    2   28   19 o   31.068   3.6714   9.6020   2.1547   8.9163   2.6832   10.847   3.6154   29.800   4.5021   32.336   5.8007 -2.536448 7.342818 
1 1 1    2   28   20 o  195.445   1.5296  380.299   5.8144  373.770   7.3746  391.025   9.4524  193.260   1.9079  197.630   2.3914 -4.369232 3.059289 
1 1 1    2   28   21 o  117.909   1.5982  140.421   3.5888  143.395   4.4672  135.006   6.0269  119.705   1.8659  116.112   2.5953 3.592995 3.196411 
1 1 1    2   28   22 o  168.250   1.5828  283.848   5.3004  278.607   7.8536  288.232   7.1831  166.811   2.3540  169.688   2.1165 -2.876892 3.165622 
1 1 1    2   28   23 o  111.449   1.5191  123.425   3.3185  119.881   4.2589  128.902   5.2946  109.439   1.9458  113.459   2.3333 -4.019814 3.038142 
1 1 1    2   28   24 o  146.009   1.5762  212.437   4.4227  209.817   5.5185  217.141   7.3945  144.782   1.9058  147.236   2.5111 -2.454025 3.152432 
1 1 1    2   28   25 o  122.557   1.4897  150.020   3.5808  148.524   4.6198  152.271   5.6672  121.809   1.8963  123.306   2.2980 -1.497597 2.979439 
1 1 1    2   28   26 o   64.628   2.5915   44.013   3.0861   48.058   3.8053   36.239   5.2749   69.241   2.7478   60.015   4.3946 9.226040 5.182979 
1 1 1    2   28   27 o   31.766   4.8843   10.638   2.9424   11.087   3.6411   9.7921   4.9954   33.124   5.4961   30.408   8.0758 2.715759 9.768652 
1 1 1    2   28   28 o   45.296   4.1498   22.733   3.2837   16.435   5.5469   26.131   4.0743   39.605   7.2747   50.988   3.9954 -11.38388 8.299692 
1 1 1    2   28   29 o   56.501   3.0215   31.953   3.3721   30.929   4.4033   33.406   5.2437   55.440   3.9712   57.561   4.5549 -2.120850 6.042977 
1 1 1    2   28   30 o   60.311   2.8647   36.960   3.4175   39.469   4.6093   33.898   5.0930   62.642   3.6791   57.980   4.3920 4.661121 5.729382 
1 1 1    2   28   31 f  155.631   1.8111  242.925   5.6341  241.671   7.8292  244.272   8.1141  155.222   2.5219  156.040   2.6000 -0.8180237 3.622184 
1 1 1    2   28   32 o   71.215   2.8408   50.303   3.9319   54.583   6.4735   47.801   4.9495   73.518   4.4026   68.913   3.5911 4.605568 5.681505 
1 1 1    2   28   33 o  178.672   1.7175  318.902   6.0657  311.424   7.9490  329.326   9.3850  176.217   2.2555  181.127   2.5907 -4.910599 3.434962 
1 1 1    2   28   34 o   56.840   2.8692   32.884   3.2411   29.603   4.6780   35.913   4.4946   54.052   4.3273   59.629   3.7689 -5.576447 5.738474 
1 1 1    2   28   35 o   72.467   2.3016   52.968   3.3343   55.161   4.7799   50.890   4.6535   73.932   3.2327   71.003   3.2770 2.928741 4.603119 
1 1 1    2   28   36 o   62.913   2.5131   39.978   3.1508   41.187   4.6858   38.980   4.2569   63.752   3.6750   62.073   3.4289 1.678913 5.026206 
1 1 1    2   28   37 f   54.220   3.2004   29.935   3.4606   32.031   5.1364   28.192   4.6830   55.932   4.5917   52.508   4.4593 3.423859 6.400703 
1 1 1    2   28   38 o   80.747   2.4041   65.932   3.8566   63.664   5.1290   68.883   5.8501   79.216   3.2373   82.277   3.5551 -3.061668 4.808254 
1 1 1    2   28   39 o   46.507   4.5590   23.121   4.0049   22.942   6.8478   23.213   4.9373   45.870   7.4643   47.143   5.2365 -1.273109 9.117916 
1 1 1    2   28   40 o   32.244   5.9827   11.697   3.9244   15.203   6.0051   9.0838   5.1847   36.321   8.4233   28.166   8.4981 8.154902 11.96530 
1 1 1    2   28   41 o   23.213   6.0592   4.9848   3.8973   8.7393   5.7217   1.7352   5.3231   27.233   9.0179   19.192   8.0954 8.040817 12.11845 
1 1 1    2   28   42 f   24.627   6.3316   6.5117   4.1230   9.2461   6.0111   4.0823   5.6659   27.620   9.2431   21.633   8.6557 5.987402 12.66317 
1 1 1    2   28   43 o   21.839   6.3678   3.9111   4.5912   1.2034   7.1868   5.7781   5.9677   20.430   9.0128   23.248   8.9980 -2.817686 12.73551 
1 1 1    2   28   44 o   19.809   5.7652   2.2672   3.9749  -2.2031   5.6977   6.5057   5.5480   16.186   7.4787   23.433   8.7759 -7.246870 11.53031 
1 1 1    2   28   45 o   17.840   5.8509  -1.6527   4.7524  -3.3512   8.5363  -0.8898   5.7210   18.741   8.8083   16.940   7.7037 1.800695 11.70180 
1 1 1    2   28   46 o   24.316   7.3656   6.6419   6.3986   7.1701   9.1327   6.1327   8.9675   24.685   10.516   23.946   10.316 0.7389412 14.73122 
1 1 1    2   28   47 o   17.391   5.8790  -3.4763   5.7734  -2.4193   7.6032  -4.9156   8.8726   17.339   8.2021   17.443   8.4247 -0.1034622 11.75796 
1 1 1    2   29    0 o  154.603   1.9232  239.582   5.9336  234.142   8.5698  244.591   8.2237  152.908   2.8044  156.299   2.6324 0.000000 0.000000 
1 1 1    2   29    1 o  286.313   1.7934  821.172   10.157  826.199   13.429  814.452   15.526  287.353   2.3366  285.273   2.7213 2.079712 3.586808 
1 1 1    2   29    2 o  164.778   1.4930  270.105   4.8221  264.143   6.1968  279.257   7.6777  162.493   1.9068  167.063   2.2979 -4.569504 2.985968 
1 1 1    2   29    3 o  150.386   1.3567  226.251   4.0802  230.388   5.7828  222.151   5.7577  151.755   1.9053  149.017   1.9319 2.738312 2.713367 
1 1 1    2   29    4 o  245.905   1.5258  604.010   7.4954  585.319   10.305  625.008   10.922  241.874   2.1302  249.937   2.1850 -8.062744 3.051564 
1 1 1    2   29    5 o  136.678   1.3616  186.832   3.7211  184.843   5.1898  188.936   5.3381  135.930   1.9090  137.426   1.9422 -1.495712 2.723286 
1 1 1    2   29    6 o  123.431   1.4555  152.499   3.5692  153.082   4.7849  151.768   5.3590  123.701   1.9341  123.162   2.1756 0.5387726 2.910995 
1 1 1    2   29    7 o  161.873   1.4097  262.845   4.5370  269.166   6.1350  255.217   6.7401  164.031   1.8701  159.715   2.1100 4.315323 2.819474 
1 1 1    2   29    8 o  115.901   1.3780  134.407   3.1937  136.299   4.5030  132.492   4.5303  116.722   1.9289  115.079   1.9684 1.642792 2.755935 
1 1 1    2   29    9 o  302.078   1.8436  912.984   11.032  915.287   16.809  911.240   14.623  302.396   2.7792  301.760   2.4229 0.6353760 3.687114 
1 1 1    2   29   10 o  110.571   2.3211  121.836   3.6759  123.288   9.4830  121.580   3.9876  110.903   4.2754  110.240   1.8086 0.6633072 4.642179 
1 1 1    2   29   11 o   92.052   1.6560   84.758   3.0461   83.775   4.2105   85.836   4.4121   91.494   2.3010   92.611   2.3821 -1.116241 3.311909 
1 1 1    2   29   12 o  152.107   1.3785  231.590   4.1720  232.411   5.6262  230.588   6.2183  152.411   1.8457  151.803   2.0481 0.6080322 2.757093 
1 1 1    2   29   13 o  100.962   1.5022  101.915   3.0016  101.391   3.9637  102.620   4.5958  100.663   1.9688  101.261   2.2693 -0.5980759 3.004323 
1 1 1    2   29   14 o  106.307   1.4245  113.397   3.0002  115.493   3.9996  110.701   4.5369  107.438   1.8614  105.176   2.1568 2.262383 2.848945 
1 1 1    2   29   15 o  140.367   1.3549  197.812   3.7801  203.800   5.1155  190.608   5.6105  142.721   1.7921  138.014   2.0326 4.706772 2.709824 
1 1 1    2   29   16 o   72.187   1.7631   51.947   2.5118   50.853   3.2796   53.499   3.9066   71.278   2.3006   73.096   2.6722 -1.818367 3.526103 
1 1 1    2   29   17 o  124.572   1.3865  155.250   3.4164  154.963   4.5072  155.637   5.2378  124.444   1.8109  124.700   2.1001 -0.2562943 2.773094 
1 1 1    2   29   18 o  117.528   1.4293  136.568   3.3001  129.852   4.2393  146.899   5.2577  113.913   1.8608  121.144   2.1700 -7.231499 2.858560 
1 1 1    2   29   19 o   94.147   2.5906   82.305   3.3644   79.986   3.6008   98.252   9.4420   89.399   2.0139   98.895   4.7737 -9.496826 5.181121 
1 1 1    2   29   20 o  198.089   1.4445  392.030   5.6857  386.688   7.5958  398.836   8.5743  196.566   1.9321  199.611   2.1478 -3.044952 2.888939 
1 1 1    2   29   21 o   23.319   4.7792   5.5697   2.3119   5.4918   2.9351   5.6971   3.7523   22.953   6.2336   23.686   7.2461 -0.7335567 9.558462 
1 1 1    2   29   22 o  190.952   1.5608  363.718   5.8100  359.109   7.4056  371.095   9.3697  189.410   1.9549  192.494   2.4338 -3.083817 3.121697 
1 1 1    2   29   23 o   82.364   1.9475   67.104   3.0517   65.239   3.7489   70.767   5.2540   80.713   2.3224   84.015   3.1269 -3.301613 3.894974 
1 1 1    2   29   24 o  242.266   1.5815  586.243   7.6284  572.332   10.258  603.453   11.410  239.074   2.1454  245.459   2.3242 -6.385147 3.162985 
1 1 1    2   29   25 o   81.387   1.8552   66.071   2.9498   64.947   3.7709   67.843   4.7350   80.518   2.3417   82.256   2.8782 -1.738304 3.710464 
1 1 1    2   29   26 o  102.339   1.6884  104.945   3.4248  104.972   4.5497  104.910   5.2026  102.367   2.2222  102.310   2.5426 0.5737305E-01 3.376818 
1 1 1    2   29   27 o   88.943   2.2271   78.854   3.9462   73.856   5.3024   85.060   5.9083   85.809   3.0896   92.077   3.2083 -6.267799 4.454127 
1 1 1    2   29   28 o   27.730   6.4660   7.0235   4.1618   4.6362   5.3376   10.726   6.6469   23.517   8.6438   31.944   9.6188 -8.427595 12.93203 
1 1 1    2   29   29 o   44.590   3.6864   20.368   3.2200   21.574   4.2292   18.705   4.9666   46.240   4.5731   42.940   5.7832 3.299530 7.372829 
1 1 1    2   29   30 o   80.807   2.2654   65.360   3.6530   69.550   5.3909   61.803   4.9673   83.188   3.2402   78.427   3.1669 4.761124 4.530777 
1 1 1    2   29   31 o   30.913   5.2281   9.9313   3.5394   16.042   5.0266   3.9221   4.9846   39.649   6.3388   22.177   8.3158 17.47222 10.45626 
1 1 1    2   29   32 o  193.759   1.8170  376.934   7.0391  382.237   9.8761  371.460   10.035  195.155   2.5303  192.363   2.6085 2.792603 3.634096 
1 1 1    2   29   33 o   46.059   3.3356   21.586   3.0337   17.360   4.2074   26.162   4.3783   41.296   5.0942   50.823   4.3075 -9.527077 6.671225 
1 1 1    2   29   34 o  129.327   1.6857  168.097   4.3596  166.155   6.1823  170.017   6.1487  128.578   2.4041  130.075   2.3635 -1.496597 3.371328 
1 1 1    2   29   35 o   38.133   4.0539   15.010   3.0880   14.124   4.3524   15.908   4.3820   36.968   5.8867   39.299   5.5752 -2.330715 8.107788 
1 1 1    2   29   36 o   37.487   4.1914   14.931   3.0316   12.773   4.3709   16.932   4.2084   34.424   6.5837   40.551   5.1890 -6.126953 8.382810 
1 1 1    2   29   37 o   36.992   4.5622   15.053   3.2169   18.315   4.4303   11.415   4.6787   41.988   5.2757   31.996   7.4447 9.991583 9.124496 
1 1 1    2   29   38 o   26.128   5.4479   7.6908   3.0984   5.9287   4.5651   9.1957   4.2189   23.640   8.0551   28.616   7.3371 -4.976650 10.89574 
1 1 1    2   29   39 o   25.153   6.7409   5.6801   4.1809   7.7851   8.3857   4.9837   4.8231   27.776   10.684   22.530   8.2229 5.245327 13.48171 
1 1 1    2   29   40 o   15.034   4.9437  -3.3323   3.5517  -3.2249   5.4470  -3.4117   4.6846   15.755   7.2919   14.313   6.6774 1.441603 9.887382 
1 1 1    2   29   41 o   21.911   6.1173   3.9960   4.0858   6.7458   5.8058   1.2979   5.7511   24.615   9.0181   19.206   8.2679 5.409531 12.23455 
1 1 1    2   29   42 o   16.198   5.3797  -3.9748   4.3576  -2.4318   5.4520  -6.7043   7.2510   15.989   7.3599   16.406   7.8484 -0.4170895 10.75945 
1 1 1    2   29   43 f   34.742   8.6414   0.0000   0.0000  ?   ?    15.304   5.9870  ?   ?    34.742   8.6414      ?      ? 
1 1 1    2   29   44 o   38.948   6.7332   19.332   4.8354   23.051   9.0311   17.837   5.7252   39.725   10.999   38.171   7.7692 1.554157 13.46643 
1 1 1    2   29   45 o   32.951   8.0412   17.097   6.5044   19.654   9.1791   14.517   9.2181   35.449   11.413   30.453   11.331 4.995964 16.08234 
1 1 1    2   29   46 o   19.394   6.4093  -2.6782   6.3535   4.5352   9.1633  -9.3570   8.8172   22.397   9.9992   16.391   8.0208 6.006248 12.81865 
1 1 1    2   30    0 o   76.796   2.4710   59.333   3.7677   60.030   5.5555   58.739   5.1269   77.197   3.6152   76.394   3.3697 0.000000 0.000000 
1 1 1    2   30    1 o  252.909   1.8112  639.787   9.1544  632.252   12.666  648.028   13.246  251.354   2.5195  254.465   2.6028 -3.110336 3.622472 
1 1 1    2   30    2 o   60.412   2.2778   36.903   2.7115   39.025   3.6044   34.137   4.1155   62.440   2.8863   58.385   3.5245 4.055031 4.555531 
1 1 1    2   30    3 o  279.453   1.6446  781.442   9.1915  784.557   13.002  778.330   12.996  280.010   2.3216  278.896   2.3299 1.114075 3.289104 
1 1 1    2   30    4 o  298.220   1.7143  889.633   10.221  877.905   14.226  902.148   14.695  296.192   2.4014  300.249   2.4471 -4.057739 3.428586 
1 1 1    2   30    5 o  375.156   2.1583  1411.10   16.079  1426.83   21.561  1391.40   24.135  377.542   2.8555  372.770   3.2373 4.771301 4.316699 
1 1 1    2   30    6 o  233.385   1.4925  544.966   6.9657  542.941   9.7621  547.066   9.9423  232.944   2.0954  233.825   2.1260 -0.8813934 2.985049 
1 1 1    2   30    7 o  216.861   1.4493  470.565   6.2857  468.142   8.8928  472.985   8.8859  216.303   2.0556  217.419   2.0435 -1.116806 2.898530 
1 1 1    2   30    8 f  169.624   1.7056  287.418   5.3645  289.431   9.6104  286.506   6.4656  170.028   2.8261  169.220   1.9104 0.8079987 3.411236 
1 1 1    2   30    9 o   32.434   3.5954   10.963   2.2099   8.0682   3.1496   13.771   3.1016   27.808   5.8478   37.060   4.1846 -9.251730 7.190847 
1 1 1    2   30   10 o  150.540   1.6030  228.366   4.6374  221.078   7.6485  232.602   5.8315  148.611   2.5733  152.470   1.9123 -3.858994 3.206099 
1 1 1    2   30   11 o   93.240   1.5848   87.073   2.9314   87.548   3.9106   86.464   4.4290   93.535   2.0904   92.944   2.3826 0.5904236 3.169662 
1 1 1    2   30   12 o  166.671   1.3712  277.601   4.5471  274.538   6.1108  281.401   6.8065  165.647   1.8445  167.695   2.0294 -2.048065 2.742422 
1 1 1    2   30   13 o  124.567   1.5651  156.395   3.7622  159.615   4.7605  151.037   6.1402  126.301   1.8846  122.833   2.4994 3.468452 3.130283 
1 1 1    2   30   14 o   37.784   2.9716   14.233   2.2056   13.865   2.8454   14.788   3.4913   37.186   3.8259   38.383   4.5480 -1.197308 5.943187 
1 1 1    2   30   15 o  155.722   1.3765  243.403   4.2630  250.366   5.7804  235.099   6.3121  158.178   1.8272  153.266   2.0592 4.912155 2.752993 
1 1 1    2   30   16 o  244.974   1.5463  600.802   7.5641  602.520   10.415  598.885   11.004  245.351   2.1225  244.596   2.2494 0.7547760 3.092660 
1 1 1    2   30   17 o  142.978   1.5560  205.152   4.2276  206.329   5.2279  202.928   7.1863  143.594   1.8204  142.362   2.5239 1.232071 3.111918 
1 1 1    2   30   18 o  140.739   1.5173  197.266   4.1101  194.656   5.1375  201.906   6.8501  139.470   1.8418  142.008   2.4119 -2.537979 3.034697 
1 1 1    2   30   19 o  151.745   1.4133  229.459   4.2314  224.491   5.5197  236.540   6.5896  149.772   1.8427  153.719   2.1434 -3.946213 2.826604 
1 1 1    2   30   20 o   97.234   1.6376   94.583   3.1613   93.965   4.2169   95.376   4.7769   96.879   2.1764   97.589   2.4475 -0.7098618 3.275176 
1 1 1    2   30   21 o   45.392   2.7433   20.190   2.4244   18.675   3.0481   22.797   4.0000   43.146   3.5323   47.638   4.1983 -4.492592 5.486598 
1 1 1    2   30   22 o   50.749   2.5544   24.969   2.5402   21.669   3.2216   30.393   4.1303   46.473   3.4660   55.024   3.7532 -8.550591 5.108820 
1 1 1    2   30   23 o  203.897   1.6300  414.384   6.4259  408.622   8.0829  424.281   10.593  202.021   2.0005  205.773   2.5740 -3.752441 3.259981 
1 1 1    2   30   24 o   94.198   1.8474   87.273   3.3239   83.584   4.0895   94.454   5.7056   91.348   2.2384   97.047   2.9396 -5.699585 3.694834 
1 1 1    2   30   25 o   81.432   1.9434   65.833   3.0667   63.946   3.8577   69.071   5.0549   79.886   2.4145   82.977   3.0460 -3.090508 3.886878 
1 1 1    2   30   26 o   18.374   4.9201   2.2206   2.6284   4.0882   3.3846  -0.6169   4.1720   20.682   6.9358   16.065   6.9802 4.616997 9.840158 
1 1 1    2   30   27 o   54.283   3.0908   29.582   3.3475   31.528   4.9488   27.941   4.5450   55.917   4.4251   52.650   4.3163 3.266991 6.181575 
1 1 1    2   30   28 o   27.978   6.2424   7.8383   3.7978   7.1942   4.7759   8.9461   6.2636   26.432   8.1932   29.525   9.4201 -3.093510 12.48470 
1 1 1    2   30   29 o   67.495   2.5232   44.641   3.2085   42.440   3.8842   49.369   5.6925   65.006   2.9876   69.984   4.0670 -4.978012 5.046411 
1 1 1    2   30   30 o   91.467   2.2546   84.273   4.1153   89.393   5.7670   78.961   5.8742   94.323   3.0570   88.612   3.3146 5.711357 4.509103 
1 1 1    2   30   31 o   38.973   4.6675   15.671   3.5309   13.126   4.7898   18.701   5.2255   35.151   7.0617   42.794   6.1054 -7.642971 9.335068 
1 1 1    2   30   32 o  110.243   1.8874  121.705   4.1457  126.841   6.1855  117.517   5.5861  112.329   2.7533  108.156   2.5824 4.173302 3.774851 
1 1 1    2   30   33 o   44.844   3.4776   20.542   3.1165   19.634   4.4117   21.446   4.4030   43.833   5.0325   45.855   4.8010 -2.022232 6.955225 
1 1 1    2   30   34 f   58.178   2.7970   34.527   3.2348   30.599   4.6161   38.316   4.5344   54.854   4.2076   61.502   3.6864 -6.647903 5.594052 
1 1 1    2   30   35 o   17.750   5.1107   1.1454   2.9639  -1.0393   4.2076   3.2971   4.1758   15.465   6.8495   20.036   7.5870 -4.571352 10.22146 
1 1 1    2   30   36 o   73.915   2.2859   55.380   3.3778   57.326   4.8585   53.561   4.6994   75.170   3.2317   72.659   3.2339 2.511337 4.571844 
1 1 1    2   30   37 o   26.437   5.4712   7.6998   3.1931   5.0898   4.4828   10.388   4.5493   22.467   7.9542   30.406   7.5145 -7.938934 10.94242 
1 1 1    2   30   38 o   56.799   3.2330   33.583   3.6199   27.180   5.1081   40.041   5.1306   51.143   4.9940   62.456   4.1074 -11.31305 6.466097 
1 1 1    2   30   39 o   29.394   6.9979   6.2427   4.6117   20.078   9.4807   1.9541   5.2783   39.333   11.395   19.456   8.1261 19.87698 13.99584 
1 1 1    2   30   40 o   22.741   6.6397   4.1016   4.6685   4.0772   5.6568   4.1536   8.2673   21.658   8.6559   23.824   10.071 -2.165714 13.27947 
1 1 1    2   30   41 o   25.243   6.2149   6.8380   4.0057   11.125   6.0451   3.4823   5.3483   29.849   9.2109   20.637   8.3462 9.211269 12.42976 
1 1 1    2   30   42 o   22.728   6.6088   2.2592   5.4339  -5.8530   7.5601   10.929   7.8157   16.927   8.0775   28.529   10.462 -11.60175 13.21757 
1 1 1    2   30   43 o   22.075   8.6092   0.0000   0.0000  ?   ?    5.3920   5.4849  ?   ?    22.075   8.6092      ?      ? 
1 1 1    2   30   44 o   30.905   7.0937   12.044   6.1694   0.3818   8.5606   24.646   8.8990   20.451   9.3332   41.359   10.685 -20.90857 14.18738 
1 1 1    2   30   45 f   31.218   7.7123   14.847   6.2216   9.4499   8.6022   20.766   9.0091   26.009   10.558   36.428   11.245 -10.41889 15.42463 
1 1 1    2   31    0 o  230.600   2.7257  522.570   11.383  509.228   13.414  556.883   21.513  225.529   2.9751  235.671   4.5680 0.000000 0.000000 
1 1 1    2   31    1 o  163.060   1.3625  265.574   4.4392  255.449   6.1186  276.828   6.4504  159.785   1.9146  166.336   1.9390 -6.551132 2.724969 
1 1 1    2   31    2 o  125.305   1.4125  157.105   3.5398  158.254   5.0117  155.961   5.0004  125.762   1.9925  124.847   2.0026 0.9148254 2.825002 
1 1 1    2   31    3 o  180.072   1.9720  324.447   7.1022  324.447   7.1022  ?   ?   180.072   1.9720  ?   ?       ?      ? 
1 1 1    2   31    4 o  142.499   1.6538  198.195   4.4299  189.161   5.3540  217.805   7.8878  137.496   1.9470  147.502   2.6738 -10.00594 3.307531 
1 1 1    2   31    5 o   92.249   1.5897   85.201   2.9311   81.767   4.1468   88.631   4.1437   90.388   2.2939   94.109   2.2015 -3.720840 3.179401 
1 1 1    2   31    6 o  161.212   1.5199  259.464   4.8059  263.193   7.6044  256.983   6.2014  162.163   2.3447  160.260   1.9348 1.902695 3.039897 
1 1 1    2   31    7 o  137.242   1.4506  187.846   3.9591  194.166   5.9662  182.873   5.2922  139.293   2.1416  135.190   1.9573 4.103592 2.901283 
1 1 1    2   31    8 o   46.339   2.5820   21.518   2.3351   15.675   3.1879   28.282   3.4300   39.541   4.0311   53.137   3.2275 -13.59564 5.163953 
1 1 1    2   31    9 o  211.294   1.5424  446.837   6.4716  446.432   9.7479  447.156   8.6538  211.199   2.3078  211.389   2.0469 -0.1906281 3.084715 
1 1 1    2   31   10 o  135.937   1.6155  185.184   4.3831  189.072   6.0448  180.873   6.3648  137.448   2.1989  134.426   2.3674 3.021912 3.231087 
1 1 1    2   31   11 o  266.016   1.6221  706.735   8.6017  690.026   11.641  726.825   12.765  262.569   2.2168  269.462   2.3687 -6.893799 3.244219 
1 1 1    2   31   12 o   72.192   2.0742   51.850   2.8400   51.109   3.4877   53.308   4.8929   71.450   2.4406   72.934   3.3544 -1.483994 4.148314 
1 1 1    2   31   13 o   97.385   1.5820   95.478   3.0411   98.607   4.0278   91.328   4.6379   99.260   2.0289   95.510   2.4280 3.750679 3.164085 
1 1 1    2   31   14 o  154.460   1.3986  239.429   4.3006  246.592   5.8597  231.065   6.3316  156.977   1.8664  151.942   2.0836 5.035645 2.797288 
1 1 1    2   31   15 o  100.151   1.5712  101.853   3.0972  111.382   4.1591   89.990   4.6405  105.496   1.9712   94.806   2.4474 10.69024 3.142493 
1 1 1    2   31   16 o   52.199   2.3435   27.573   2.3993   28.808   3.1431   25.849   3.7142   53.626   2.9306   50.771   3.6577 2.854519 4.686947 
1 1 1    2   31   17 o  244.547   1.6817  599.724   8.1011  604.275   10.598  593.328   12.564  245.692   2.1569  243.402   2.5809 2.290207 3.363498 
1 1 1    2   31   18 o   44.575   2.7399   19.542   2.3857   18.206   3.0204   21.759   3.8902   42.603   3.5448   46.548   4.1787 -3.944546 5.479748 
1 1 1    2   31   19 o  141.700   1.4377  200.495   4.0293  197.686   5.2994  204.343   6.2033  140.537   1.8854  142.863   2.1711 -2.325562 2.875473 
1 1 1    2   31   20 o   34.779   3.9570   12.148   2.6641   9.9873   3.5292   15.009   4.0619   30.958   5.9116   38.600   5.2615 -7.641880 7.913902 
1 1 1    2   31   21 o   84.418   1.7694   69.939   2.9257   64.721   3.7205   78.396   4.7361   80.387   2.3141   88.450   2.6773 -8.063271 3.538780 
1 1 1    2   31   22 o   96.660   1.7900   94.070   3.2811   95.052   4.0537   92.203   5.5876   97.427   2.0804   95.893   2.9134 1.534325 3.579939 
1 1 1    2   31   23 o  122.892   1.5405  150.003   3.7175  144.904   4.7834  157.779   5.9073  120.294   1.9882  125.490   2.3537 -5.196251 3.081058 
1 1 1    2   31   24 o   71.697   2.0709   51.718   2.9004   52.354   3.7341   50.752   4.6049   72.277   2.5832   71.118   3.2375 1.158974 4.141796 
1 1 1    2   31   25 o   67.657   2.2321   46.867   2.9368   50.779   3.8354   41.323   4.5661   71.170   2.6945   64.143   3.5593 7.027008 4.464201 
1 1 1    2   31   26 o   74.933   2.6209   60.279   3.4186   65.008   4.0491   48.539   6.3792   80.516   2.5145   69.350   4.5993 11.16661 5.241757 
1 1 1    2   31   27 o   27.660   5.8236   8.1519   3.5587   10.057   4.6010   5.3159   5.6145   30.729   7.5343   24.591   8.8820 6.138000 11.64712 
1 1 1    2   31   28 o   94.375   2.0568   87.101   3.6122   83.325   4.3281   95.769   6.5572   91.157   2.3740   97.593   3.3594 -6.436111 4.113595 
1 1 1    2   31   29 o   53.015   3.0514   28.439   3.2263   30.702   4.5448   26.139   4.5807   55.169   4.1190   50.861   4.5032 4.307438 6.102832 
1 1 1    2   31   30 o   51.800   3.1646   26.750   3.2271   25.068   4.1570   29.301   5.1193   49.818   4.1722   53.781   4.7594 -3.962460 6.329236 
1 1 1    2   31   31 o  116.856   2.3186  137.279   5.3998  134.139   7.2998  141.073   8.0243  115.414   3.1625  118.298   3.3916 -2.883919 4.637221 
1 1 1    2   31   32 o   79.237   2.1292   63.307   3.3725   65.317   4.7550   61.272   4.7841   80.515   2.9529   77.959   3.0684 2.556396 4.258436 
1 1 1    2   31   33 o   80.457   2.1574   65.308   3.4713   65.236   4.8821   65.381   4.9368   80.416   3.0355   80.498   3.0664 -0.8235931E-01 4.314767 
1 1 1    2   31   34 o   83.451   2.0998   70.221   3.5025   73.109   5.0579   67.561   4.8550   85.097   2.9718   81.805   2.9674 3.291573 4.199685 
1 1 1    2   31   35 o   27.756   5.1828   8.5769   2.9232   8.0760   4.1690   9.0613   4.0999   26.948   7.4770   28.564   7.1792 -1.615637 10.36567 
1 1 1    2   31   36 o   27.966   5.2992   8.6678   3.0894   6.2629   4.2789   11.287   4.4651   24.068   7.7968   31.864   7.1787 -7.795879 10.59832 
1 1 1    2   31   37 o   24.380   5.4302   5.4998   3.3527   11.144   4.9623   0.7591   4.5476   31.285   7.9195   17.475   7.4316 13.81042 10.86030 
1 1 1    2   31   38 o   37.652   4.8065   15.266   3.5155   17.848   5.4811   13.462   4.5822   40.565   6.7560   34.739   6.8386 5.825531 9.613008 
1 1 1    2   31   39 o   24.380   6.9457   4.9730   4.7153   8.4460   9.0566   3.6814   5.5229   27.594   10.977   21.166   8.5137 6.428158 13.89134 
1 1 1    2   31   40 o   23.431   7.0325   3.6842   5.8498   6.2368   8.0669   0.8531   8.4954   25.131   10.216   21.732   9.6671 3.399153 14.06508 
1 1 1    2   31   41 o   16.911   5.5424  -2.2230   4.2843  -7.8615   8.2810  -0.1620   5.0064   17.060   8.2155   16.762   7.4418 0.2980785 11.08489 
1 1 1    2   31   42 o   21.204   6.6556   1.4510   5.7398   5.6845   8.3280  -2.3796   7.9218   23.737   10.075   18.671   8.7001 5.065615 13.31119 
1 1 1    2   31   43 o   22.443   9.8581   0.0000   0.0000  ?   ?    3.8430   8.5064  ?   ?    22.443   9.8581      ?      ? 
1 1 1    2   31   44 o   27.284   7.4041   9.9412   6.0853   16.097   8.6111   3.8005   8.6007   32.275   11.063   22.293   9.8437 9.982374 14.80826 
1 1 1    2   32    0 o  118.396   2.1004  140.538   4.9661  140.684   7.0817  140.396   6.9659  118.455   2.9934  118.338   2.9473 0.000000 0.000000 
1 1 1    2   32    1 o  253.595   1.7245  641.448   8.5958  655.777   13.534  631.759   11.129  255.939   2.6439  251.250   2.2147 4.688965 3.448945 
1 1 1    2   32    2 o  117.660   1.4974  138.397   3.5013  137.318   4.6862  139.761   5.2680  117.146   2.0001  118.174   2.2289 -1.028290 2.994769 
1 1 1    2   32    3 o  128.232   1.4037  164.489   3.5992  162.193   5.0278  166.902   5.1547  127.315   1.9746  129.149   1.9956 -1.834297 2.807386 
1 1 1    2   32    4 o   99.709   1.8528   99.500   3.6942   97.597   5.1720  101.481   5.2785   98.737   2.6191  100.682   2.6214 -1.945366 3.705562 
1 1 1    2   32    5 o  199.204   1.5510  396.540   6.1093  393.215   8.0404  401.082   9.3970  198.230   2.0280  200.180   2.3472 -1.950073 3.101951 
1 1 1    2   32    6 o   22.836   4.9139   5.2230   2.4337   5.8863   3.6514   4.6928   3.2646   23.998   7.1097   21.674   6.7851 2.324144 9.827773 
1 1 1    2   32    7 f  148.113   1.3821  219.492   4.0934  218.074   5.7230  220.978   5.8571  147.624   1.9384  148.602   1.9707 -0.9778748 2.764251 
1 1 1    2   32    8 o  171.331   1.8288  294.048   6.0417  294.438   7.5983  293.377   9.9627  171.514   2.2151  171.148   2.9105 0.3656769 3.657553 
1 1 1    2   32    9 o   90.161   1.5657   81.387   2.8224   82.351   3.9581   80.390   4.0257   90.706   2.1819   89.617   2.2461 1.088776 3.131360 
1 1 1    2   32   10 o  133.973   1.4765  180.185   3.9330  174.208   5.8342  185.164   5.3248  131.924   2.2112  136.023   1.9573 -4.099365 2.953066 
1 1 1    2   32   11 o   79.109   1.9091   61.561   2.9151   58.645   3.6322   66.838   4.8866   76.537   2.3728   81.681   2.9913 -5.144508 3.818113 
1 1 1    2   32   12 o  116.811   1.4643  135.621   3.3902  129.942   4.4649  143.353   5.2098  113.948   1.9592  119.673   2.1767 -5.725151 2.928543 
1 1 1    2   32   13 o  106.924   1.5261  114.212   3.2169  113.134   4.1990  115.744   5.0052  106.323   1.9746  107.526   2.3275 -1.202896 3.052269 
1 1 1    2   32   14 o  145.251   1.5392  210.158   4.3076  207.410   5.3928  215.002   7.1598  143.964   1.8730  146.538   2.4430 -2.573257 3.078336 
1 1 1    2   32   15 o  118.298   1.4745  140.019   3.4487  139.668   4.5437  140.495   5.2969  118.132   1.9232  118.464   2.2357 -0.3318939 2.949017 
1 1 1    2   32   16 o  224.848   1.6348  507.472   7.2225  513.068   9.4042  499.425   11.277  226.391   2.0770  223.305   2.5251 3.086151 3.269535 
1 1 1    2   32   17 o  255.172   1.6063  651.734   8.1832  647.849   11.229  656.135   11.951  254.371   2.2071  255.974   2.3344 -1.602737 3.212574 
1 1 1    2   32   18 o   57.082   2.3959   34.137   2.6046   39.197   3.3811   26.753   4.0847   62.547   2.7028   51.617   3.9567 10.92989 4.791730 
1 1 1    2   32   19 o  106.952   1.7293  114.573   3.6982  114.946   5.2862  114.214   5.1757  107.121   2.4674  106.783   2.4235 0.3383865 3.458525 
1 1 1    2   32   20 o  164.198   1.4496  269.000   4.7111  263.528   6.2009  276.471   7.2453  162.244   1.9110  166.152   2.1803 -3.908127 2.899247 
1 1 1    2   32   21 o   92.814   1.9253   88.234   3.3467   92.048   4.1209   80.846   5.7358   95.867   2.1493   89.761   3.1950 6.106094 3.850665 
1 1 1    2   32   22 f  193.355   1.6168  375.338   6.0867  378.085   7.7809  371.007   9.7710  194.309   2.0022  192.400   2.5392 1.908920 3.233650 
1 1 1    2   32   23 o  151.975   1.4907  230.141   4.4838  223.669   5.8924  239.044   6.9108  149.463   1.9712  154.488   2.2367 -5.024063 2.981352 
1 1 1    2   32   24 o  180.928   1.4929  328.815   5.3792  339.252   7.3498  316.774   7.8941  184.045   1.9967  177.811   2.2198 6.234344 2.985713 
1 1 1    2   32   25 f   60.752   2.3939   36.785   2.8594   35.493   3.6893   38.728   4.5252   59.451   3.1028   62.052   3.6463 -2.600803 4.787766 
1 1 1    2   32   26 o   42.887   3.8794   16.899   3.0149   14.825   3.4957   22.920   5.9568   38.323   4.5609   47.452   6.2767 -9.128857 7.758753 
1 1 1    2   32   27 o   67.636   2.7629   45.859   3.7279   42.591   5.0624   49.729   5.5102   65.019   3.8930   70.253   3.9217 -5.233589 5.525874 
1 1 1    2   32   28 o   82.620   2.1021   68.460   3.4654   66.945   4.7206   70.231   5.1035   81.641   2.8911   83.600   3.0523 -1.958961 4.204172 
1 1 1    2   32   29 o   14.181   4.5758  -2.4860   2.8434  -2.7132   3.7314  -2.1712   4.3910   13.264   6.0986   15.098   6.8234 -1.833673 9.151582 
1 1 1    2   32   30 o   61.099   2.7479   37.292   3.2788   35.764   4.1687   39.772   5.3093   59.540   3.5007   62.659   4.2367 -3.119869 5.495863 
1 1 1    2   32   31 o   52.344   3.4281   28.202   3.5558   31.374   4.9212   24.737   5.1434   55.537   4.4306   49.150   5.2324 6.386326 6.856206 
1 1 1    2   32   32 o   32.009   4.9466   10.714   3.0083   9.3645   3.7905   13.010   4.9445   29.444   6.6009   34.574   7.3690 -5.130249 9.893127 
1 1 1    2   32   33 o   23.821   5.7695   5.6139   3.3434   4.1287   4.5928   7.2884   4.8767   21.580   8.0040   26.062   8.3118 -4.481878 11.53902 
1 1 1    2   32   34 o   42.607   3.5433   18.911   2.9909   17.577   4.4412   20.018   4.0460   41.107   5.4020   44.107   4.5867 -2.999947 7.086575 
1 1 1    2   32   35 o   79.761   2.2885   64.465   3.6458   62.477   5.0030   66.716   5.3239   78.469   3.1879   81.052   3.2842 -2.582275 4.576967 
1 1 1    2   32   36 o   47.850   3.6620   24.188   3.4234   18.490   4.8447   29.871   4.8382   41.902   5.7810   53.798   4.4967 -11.89535 7.323928 
1 1 1    2   32   37 o   58.427   3.2430   34.649   3.7416   40.709   5.8906   30.550   4.8444   62.556   4.7083   54.299   4.4609 8.257484 6.485938 
1 1 1    2   32   38 o   36.886   5.1928   15.484   3.7527   12.308   5.2252   18.867   5.3929   32.229   8.1075   41.543   6.4907 -9.314148 10.38558 
1 1 1    2   32   39 o   34.110   6.9864   14.878   4.7934   14.304   9.2114   15.091   5.6133   32.558   11.414   35.663   8.0590 -3.105099 13.97273 
1 1 1    2   32   40 o   21.607   6.5078  -3.4822   5.6865   11.401   8.7296 -14.4522   7.4947   29.177   10.992   14.036   6.9698 15.14061 13.01562 
1 1 1    2   32   41 f   35.797   7.5316   17.969   5.8437   23.129   8.8754   14.021   7.7641   40.275   10.796   31.320   10.505 8.955452 15.06317 
1 1 1    2   32   42 o   28.879   7.5910   11.932   5.9108   14.799   8.5983   9.3634   8.1389   31.335   11.024   26.422   10.439 4.912947 15.18196 
1 1 1    2   32   43 o   31.190   11.215   0.0000   0.0000  ?   ?    15.174   8.9419  ?   ?    31.190   11.215      ?      ? 
1 1 1    2   32   44 o   19.303   6.3382   0.0370   5.9517   1.5578   8.3687  -1.5194   8.4661   19.996   9.1682   18.610   8.7540 1.386160 12.67632 
1 1 1    2   33    0 o   73.596   3.0735   55.146   4.3435   56.144   5.5191   53.522   7.0401   74.604   3.7186   72.587   4.8947 0.000000 0.000000 
1 1 1    2   33    1 o   76.466   1.9260   58.635   2.9195   59.194   3.8896   57.913   4.4183   76.891   2.5293   76.040   2.9052 0.8510132 3.851947 
1 1 1    2   33    2 o   92.524   1.7550   84.987   3.1876   89.370   5.0693   82.121   4.0994   94.471   2.6830   90.576   2.2629 3.894646 3.509903 
1 1 1    2   33    3 o  135.644   1.5424  183.167   4.1072  189.270   6.5079  179.126   5.2950  137.501   2.3665  133.788   1.9789 3.713455 3.084830 
1 1 1    2   33    4 o  129.574   1.5393  168.514   3.9605  163.934   5.9236  172.215   5.3260  127.970   2.3145  131.178   2.0301 -3.208191 3.078606 
1 1 1    2   33    5 o  195.956   1.6506  384.396   6.4685  391.176   9.1724  377.689   9.1233  197.676   2.3201  194.236   2.3485 3.440277 3.301250 
1 1 1    2   33    6 o  105.043   1.6915  110.598   3.4996  111.227   4.5753  109.710   5.4327  105.414   2.1702  104.672   2.5951 0.7425308 3.382926 
1 1 1    2   33    7 o  193.769   1.4270  375.737   5.5296  369.372   7.7807  382.232   7.8599  192.111   2.0251  195.428   2.0109 -3.316666 2.853902 
1 1 1    2   33    8 o  223.945   1.6001  502.544   7.1155  497.639   10.697  506.438   9.5298  222.949   2.3989  224.940   2.1183 -1.991150 3.200290 
1 1 1    2   33    9 o   78.378   1.6975   61.581   2.6576   64.129   3.7224   58.932   3.7954   80.037   2.3255   76.720   2.4735 3.317215 3.395016 
1 1 1    2   33   10 o  272.835   1.7818  743.130   9.5719  733.011   12.445  757.788   14.978  270.597   2.2995  275.073   2.7225 -4.476318 3.563693 
1 1 1    2   33   11 o  197.307   1.7413  387.647   6.6452  398.133   10.953  381.539   8.3596  199.376   2.7468  195.237   2.1409 4.138916 3.482563 
1 1 1    2   33   12 o  285.374   1.8370  815.871   10.325  817.203   13.483  813.983   16.055  285.692   2.3596  285.055   2.8161 0.6374817 3.674041 
1 1 1    2   33   13 o  250.755   1.6007  628.576   8.0041  617.592   10.866  641.604   11.835  248.374   2.1875  253.136   2.3376 -4.762146 3.201489 
1 1 1    2   33   14 o  188.008   1.4635  353.954   5.4718  354.886   7.3631  352.804   8.1774  188.295   1.9552  187.721   2.1781 0.5745850 2.926912 
1 1 1    2   33   15 o  159.548   1.5217  255.290   4.7617  257.093   6.1694  252.635   7.4888  160.265   1.9247  158.832   2.3575 1.433334 3.043403 
1 1 1    2   33   16 o   61.047   2.2027   36.883   2.6569   34.482   3.4545   40.361   4.1571   58.654   2.9448   63.440   3.2764 -4.785835 4.405330 
1 1 1    2   33   17 o  196.913   1.4821  387.594   5.8057  382.302   7.7935  394.192   8.7026  195.416   1.9941  198.409   2.1931 -2.992325 2.964127 
1 1 1    2   33   18 o   42.055   3.1951   17.790   2.6826   17.699   3.6817   17.894   3.9168   41.947   4.3885   42.163   4.6448 -0.2159882 6.390146 
1 1 1    2   33   19 o  141.894   1.4646  201.844   4.1260  203.501   5.5245  199.754   6.2048  142.566   1.9375  141.222   2.1968 1.343491 2.929154 
1 1 1    2   33   20 o  191.854   1.6294  366.313   6.0315  359.681   7.5566  377.956   10.012  189.521   1.9936  194.186   2.5779 -4.664642 3.258850 
1 1 1    2   33   21 f   47.956   2.8351   23.520   2.6401   25.042   3.4182   21.269   4.1565   49.947   3.4219   45.966   4.5213 3.980885 5.670181 
1 1 1    2   33   22 o  131.449   1.5142  171.201   3.9163  163.322   5.0509  183.077   6.2013  127.712   1.9775  135.185   2.2936 -7.472427 3.028389 
1 1 1    2   33   23 o   31.844   4.4504   11.446   2.6683   14.330   3.4347   7.0564   4.2375   37.686   4.5570   26.002   7.6458 11.68338 8.900839 
1 1 1    2   33   24 f  135.862   1.5442  183.538   4.1277  177.400   5.3351  192.691   6.5149  133.076   2.0045  138.648   2.3495 -5.571701 3.088380 
1 1 1    2   33   25 o   22.111   5.0474   4.6475   2.5382   3.4775   3.3038   6.3327   3.9650   19.521   6.8368   24.701   7.4273 -5.180077 10.09487 
1 1 1    2   33   26 o  149.635   1.7724  221.932   5.1799  212.786   6.5859  236.766   8.3875  145.685   2.2603  153.585   2.7306 -7.899597 3.544727 
1 1 1    2   33   27 o   83.286   2.4015   68.997   3.9228   73.766   6.2755   65.939   5.0257   85.578   3.6666   80.993   3.1026 4.585152 4.803087 
1 1 1    2   33   28 o   41.679   3.5496   17.556   2.9517   16.322   4.0132   19.010   4.3567   40.093   5.0048   43.264   5.0350 -3.171227 7.099260 
1 1 1    2   33   29 o   34.958   3.7956   12.165   2.6158   10.610   3.3703   14.520   4.1483   32.241   5.2268   37.675   5.5053 -5.434368 7.591248 
1 1 1    2   33   30 f   38.151   3.4803   14.777   2.6093   14.394   3.3704   15.351   4.1221   37.606   4.4813   38.697   5.3261 -1.091309 6.960578 
1 1 1    2   33   31 o   27.245   5.4579   7.9421   3.2059   10.725   4.6264   5.3716   4.4466   31.304   7.4806   23.186   7.9495 8.117748 10.91573 
1 1 1    2   33   32 o   45.698   3.2046   21.046   2.8905   16.789   3.8642   26.454   4.3553   40.471   4.7741   50.925   4.2762 -10.45398 6.409233 
1 1 1    2   33   33 o   58.075   2.5031   34.296   2.8990   34.081   3.9487   34.547   4.2698   57.914   3.4091   58.236   3.6660 -0.3222084 5.006152 
1 1 1    2   33   34 o   33.146   5.1504   11.488   3.1134   10.256   3.7176   14.380   5.6976   30.669   6.2773   35.624   8.1671 -4.954643 10.30073 
1 1 1    2   33   35 o   70.037   3.0861   50.556   4.3205   51.287   6.0423   49.791   6.1803   70.595   4.2795   69.480   4.4475 1.115562 6.172126 
1 1 1    2   33   36 o   29.411   5.8055   9.6363   3.5274   12.695   5.5656   7.5832   4.5602   32.977   8.4106   25.845   8.0049 7.131800 11.61108 
1 1 1    2   33   37 o   23.037   5.4732   4.5428   3.4202  -0.4427   4.6216   10.579   5.0852   16.255   7.1917   29.820   8.2524 -13.56576 10.94636 
1 1 1    2   33   38 o   29.459   7.0699   9.8807   4.5213   13.919   8.8196   8.4409   5.2659   32.318   11.184   26.599   8.6512 5.718950 14.13986 
1 1 1    2   33   39 o   23.009   6.6774   4.3541   4.0955   7.4970   9.2085   3.5791   4.5727   26.169   10.819   19.849   7.8298 6.319530 13.35483 
1 1 1    2   33   40 o   21.514   9.3785   2.9917   7.5796   2.9917   7.5796  ?   ?    21.514   9.3785  ?   ?       ?      ? 
1 1 1    2   33   41 o   18.520   6.0757  -2.5469   5.4210  -5.9589   7.4540   1.2837   7.8980   16.525   7.9177   20.515   9.2177 -3.989782 12.15144 
1 1 1    2   33   42 o   24.116   6.9989   6.9601   5.3769   7.1371   7.0794   6.7187   8.2660   24.116   9.6644   24.117   10.126 -0.1310349E-02 13.99784 
1 1 1    2   33   43 o   24.320   10.104   0.0000   0.0000  ?   ?    8.0503   8.0937  ?   ?    24.320   10.104      ?      ? 
1 1 1    2   34    0 o   29.797   7.9483   11.795   4.1920   11.492   4.9906   12.523   7.7256   30.198   9.4473   29.397   12.785 0.000000 0.000000 
1 1 1    2   34    1 o   78.559   1.9772   62.433   3.0700   56.796   4.5779   67.041   4.1386   75.293   3.0400   81.826   2.5289 -6.532784 3.954390 
1 1 1    2   34    2 o  198.625   1.5638  394.826   6.1546  395.507   9.3668  394.310   8.1644  198.762   2.3563  198.488   2.0566 0.2745819 3.127585 
1 1 1    2   34    3 o  214.397   1.8529  460.780   7.4194  458.931   13.077  461.657   9.0098  214.026   3.0551  214.767   2.0976 -0.7409515 3.705832 
1 1 1    2   34    4 o  332.103   2.0265  1100.74   13.268  1081.64   17.289  1128.10   20.693  328.654   2.6303  335.552   3.0834 -6.897217 4.052921 
1 1 1    2   34    5 o  161.335   1.4103  260.498   4.5506  260.963   6.4452  260.035   6.4260  161.479   1.9957  161.191   1.9933 0.2873688 2.820624 
1 1 1    2   34    6 o  192.158   1.4537  369.512   5.5862  376.896   7.9477  362.303   7.8532  194.055   2.0478  190.260   2.0638 3.795166 2.907364 
1 1 1    2   34    7 o  188.897   1.6622  357.463   6.2757  367.713   8.8095  346.902   8.9423  191.653   2.2983  186.141   2.4020 5.511856 3.324427 
1 1 1    2   34    8 o  103.423   1.5508  107.067   3.2037  106.916   4.4203  107.233   4.6498  103.349   2.1385  103.497   2.2463 -0.1479568 3.101509 
1 1 1    2   34    9 o   91.534   1.7558   83.575   3.1534   82.257   4.0667   85.563   4.9939   90.644   2.2432   92.424   2.7016 -1.779945 3.511523 
1 1 1    2   34   10 o   47.007   2.7720   22.494   2.5314   23.660   3.2661   20.740   4.0060   48.577   3.3618   45.436   4.4084 3.140537 5.543969 
1 1 1    2   34   11 f  194.029   1.5973  377.160   6.1856  373.503   9.0179  380.410   8.5006  193.132   2.3346  194.926   2.1805 -1.794296 3.194510 
1 1 1    2   34   12 o   96.371   1.6593   93.661   3.1646   98.327   4.2459   87.829   4.7466   99.102   2.1422   93.641   2.5345 5.461281 3.318514 
1 1 1    2   34   13 o   92.940   1.6750   86.105   3.0694   84.206   3.9969   88.835   4.7921   91.707   2.1792   94.173   2.5443 -2.465996 3.349965 
1 1 1    2   34   14 o   68.837   2.2006   48.098   2.9133   49.786   3.6850   45.285   4.7576   70.494   2.6137   67.180   3.5409 3.313675 4.401099 
1 1 1    2   34   15 o   51.180   2.5792   26.330   2.6137   26.561   3.4684   26.028   3.9759   51.453   3.3704   50.906   3.9052 0.5472717 5.158489 
1 1 1    2   34   16 o  178.456   1.4708  318.883   5.2268  318.793   7.0701  318.991   7.7618  178.440   1.9811  178.473   2.1745 -0.3323364E-01 2.941616 
1 1 1    2   34   17 o   53.825   2.7771   29.123   2.9861   30.995   4.2515   27.301   4.1949   55.539   3.8275   52.111   4.0249 3.427692 5.554290 
1 1 1    2   34   18 o   71.937   2.2773   53.258   3.1091   56.581   3.9026   47.485   5.1439   75.132   2.5972   68.742   3.7415 6.390091 4.554566 
1 1 1    2   34   19 o   98.038   1.6962   96.765   3.2877   99.655   4.3699   92.997   4.9906   99.748   2.1905   96.328   2.5904 3.420090 3.392409 
1 1 1    2   34   20 o   35.828   4.2194   13.682   2.6745   14.424   3.2261   12.053   4.7825   37.867   4.2598   33.789   7.2848 4.078163 8.438866 
1 1 1    2   34   21 o   80.584   1.9369   65.114   3.0703   65.005   3.9949   65.271   4.7990   80.524   2.4806   80.644   2.9754 -0.1197052 3.873821 
1 1 1    2   34   22 o   55.526   2.5143   30.273   2.7342   27.672   3.4716   34.522   4.4373   52.480   3.3075   58.573   3.7878 -6.093143 5.028636 
1 1 1    2   34   23 o   38.130   3.5290   14.083   2.6321   11.697   3.3305   18.053   4.2956   34.017   4.8953   42.243   5.0845 -8.225605 7.058067 
1 1 1    2   34   24 o   15.182   4.6370  -1.3676   2.6197  -3.4259   3.3717   1.7677   4.1614   11.909   5.5845   18.455   7.4040 -6.546875 9.273944 
1 1 1    2   34   25 o   93.122   1.9597   86.190   3.4828   84.223   4.2989   89.946   5.9411   91.644   2.3455   94.600   3.1401 -2.956551 3.919385 
1 1 1    2   34   26 o   78.367   2.5061   61.627   3.9207   58.081   5.3528   65.731   5.7587   75.947   3.5240   80.787   3.5641 -4.840324 5.012168 
1 1 1    2   34   27 o   90.090   2.2981   81.289   3.9898   83.338   6.6295   80.126   4.9958   90.895   3.6468   89.285   2.7977 1.610199 4.596284 
1 1 1    2   34   28 f   69.273   2.1650   48.710   2.9531   50.634   3.8969   46.114   4.5258   70.943   2.7465   67.603   3.3474 3.339577 4.329919 
1 1 1    2   34   29 o   49.127   2.8083   24.660   2.7009   25.447   3.5135   23.521   4.2231   50.170   3.5016   48.084   4.3914 2.085514 5.616521 
1 1 1    2   34   30 o   50.046   3.0923   24.827   2.9679   23.182   3.6556   28.008   5.0838   47.794   3.8243   52.298   4.8604 -4.503796 6.184554 
1 1 1    2   34   31 o   24.376   5.3490   6.3648   2.8808   6.7754   4.0670   5.9513   4.0812   25.027   7.5217   23.726   7.6075 1.300800 10.69810 
1 1 1    2   34   32 o   62.054   2.4562   38.897   3.0369   36.207   4.0842   42.223   4.5417   59.687   3.4214   64.422   3.5249 -4.735847 4.912344 
1 1 1    2   34   33 o   36.383   4.0298   13.543   2.8718   12.326   3.6475   15.528   4.6581   34.397   5.3019   38.369   6.0702 -3.971321 8.059641 
1 1 1    2   34   34 o   44.600   3.4415   19.551   2.9783   14.499   3.7791   27.830   4.8384   37.330   5.0619   51.870   4.6640 -14.54036 6.882956 
1 1 1    2   34   35 o   29.185   5.4201   9.7367   3.1935   10.065   4.7487   9.4654   4.3151   29.555   7.8852   28.815   7.4387 0.7392101 10.84028 
1 1 1    2   34   36 o   51.590   5.7402   0.0000   0.0000  ?   ?    28.541   5.9227  ?   ?    51.590   5.7402      ?      ? 
1 1 1    2   34   37 o   42.827   6.5002   22.425   5.5272   17.550   7.7744   27.408   7.8596   36.879   10.203   48.775   8.0570 -11.89572 13.00049 
1 1 1    2   34   38 o   44.200   6.7110   25.661   5.8847   17.775   8.7819   32.088   7.9278   35.627   11.124   52.773   7.5112 -17.14644 13.42207 
1 1 1    2   34   39 f   20.390   6.4776  -0.0570   5.6312   4.6010   8.2519  -4.1168   7.7038   23.075   9.9178   17.706   8.3352 5.369038 12.95526 
1 1 1    2   34   40 o   19.518   8.9493  -0.6809   7.9744  -0.6809   7.9744  ?   ?    19.518   8.9493  ?   ?       ?      ? 
1 1 1    2   34   41 o   26.579   7.3831   9.6689   5.8083   12.086   8.2394   7.2813   8.1892   28.626   10.700   24.532   10.176 4.094215 14.76612 
1 1 1    2   34   42 o   21.904   9.5958   4.3283   8.0165   4.3283   8.0165  ?   ?    21.904   9.5958  ?   ?       ?      ? 
1 1 1    2   35    0 o   28.505   6.3366   10.703   3.4697   6.3742   4.9540   14.872   4.8611   20.654   10.154   36.356   7.5837 0.000000 0.000000 
1 1 1    2   35    1 o   86.393   1.8654   74.823   3.1983   74.182   4.8215   75.326   4.2739   86.053   2.8015   86.732   2.4639 -0.6786652 3.730801 
1 1 1    2   35    2 o  131.572   1.9539  170.110   4.8898  163.192   5.9891  183.943   8.4687  127.667   2.3456  135.477   3.1255 -7.809135 3.907773 
1 1 1    2   35    3 o  112.507   1.6189  126.340   3.6249  130.520   5.4380  122.998   4.8628  114.171   2.3815  110.843   2.1936 3.327972 3.237798 
1 1 1    2   35    4 f   96.123   2.1323   95.555   3.7263   85.315   6.6905  100.159   4.4865   92.225   3.6273  100.021   2.2428 -7.795898 4.264642 
1 1 1    2   35    5 o  124.406   1.6433  155.770   3.9922  151.153   6.3259  158.826   5.1464  122.848   2.5747  125.964   2.0428 -3.115997 3.286670 
1 1 1    2   35    6 o  126.886   1.5569  160.533   3.9037  165.344   6.0439  157.089   5.1134  128.500   2.3517  125.272   2.0409 3.228058 3.113831 
1 1 1    2   35    7 o   92.355   1.6667   85.416   3.0783   85.695   4.3282   85.130   4.3789   92.509   2.3393   92.201   2.3746 0.3073044 3.333387 
1 1 1    2   35    8 o  169.451   2.5060  293.994   6.3864  297.169   7.0324  279.054   15.254  172.295   2.0408  166.607   4.5778 5.687897 5.012083 
1 1 1    2   35    9 o  120.184   1.6846  143.728   3.9299  140.911   4.9663  148.448   6.4278  118.639   2.0930  121.730   2.6402 -3.090981 3.369171 
1 1 1    2   35   10 o   66.944   1.9903   44.873   2.6584   44.418   3.6278   45.400   3.9068   66.582   2.7243   67.306   2.9023 -0.7237015 3.980622 
1 1 1    2   35   11 o   29.726   4.7148   9.2922   2.7351   9.0641   3.8608   9.5221   3.8751   29.354   6.7183   30.098   6.6169 -0.7437611 9.429689 
1 1 1    2   35   12 o  174.424   1.4833  305.039   5.1588  310.533   7.0621  298.754   7.5539  176.119   2.0049  172.728   2.1866 3.391190 2.966667 
1 1 1    2   35   13 o  108.346   1.7101  117.180   3.6208  115.683   4.6358  119.522   5.7983  107.481   2.1566  109.210   2.6547 -1.729660 3.420248 
1 1 1    2   35   14 o  188.447   1.4885  355.417   5.5910  353.160   7.5883  358.097   8.2692  187.803   2.0203  189.090   2.1866 -1.287125 2.977007 
1 1 1    2   35   15 o   33.156   4.0771   11.541   2.5544   12.363   3.2955   10.305   4.0429   35.030   4.7038   31.281   6.6606 3.749096 8.154119 
1 1 1    2   35   16 o  122.158   1.7445  148.867   4.2419  156.175   6.3726  143.053   5.6841  124.828   2.5526  119.487   2.3785 5.341354 3.488971 
1 1 1    2   35   17 o  132.899   1.5278  176.874   4.0335  176.732   5.3986  177.054   6.0682  132.850   2.0318  132.948   2.2822 -0.9748840E-01 3.055615 
1 1 1    2   35   18 o   64.025   2.2835   40.927   2.8770   40.029   3.7290   42.248   4.5222   63.180   2.9511   64.871   3.4855 -1.691254 4.567058 
1 1 1    2   35   19 o   97.669   1.9123   96.829   3.5348   99.395   4.3769   92.015   5.9941   99.601   2.1972   95.737   3.1305 3.863739 3.824628 
1 1 1    2   35   20 o   50.444   2.8226   26.270   2.7536   28.756   3.5794   22.666   4.3101   53.494   3.3456   47.395   4.5470 6.098766 5.645194 
1 1 1    2   35   21 o   33.553   4.3178   12.775   2.6240   15.396   3.3079   8.3255   4.3094   39.084   4.2317   28.022   7.5277 11.06180 8.635602 
1 1 1    2   35   22 o  105.956   1.6810  112.641   3.4993  112.944   4.5452  112.200   5.4831  106.158   2.1408  105.754   2.5924 0.4045410 3.362046 
1 1 1    2   35   23 o   65.132   2.1459   42.591   2.7783   42.381   3.7245   42.855   4.1715   64.967   2.8665   65.297   3.1942 -0.3301849 4.291833 
1 1 1    2   35   24 o   95.732   2.1561   91.147   3.7143   89.938   4.3699   94.293   7.0503   94.701   2.3072   96.762   3.6431 -2.061119 4.312235 
1 1 1    2   35   25 o   21.764   5.0480   4.6881   2.7836   7.0019   3.4490   0.3648   4.7145   25.647   6.6644   17.880   7.5839 7.766487 10.09607 
1 1 1    2   35   26 o   99.071   2.4565   99.248   4.3609   98.404   8.2429   99.576   5.1389   98.589   4.1804   99.552   2.5810 -0.9636536 4.913017 
1 1 1    2   35   27 o   54.419   3.1207   31.105   3.2751   22.953   4.8036   38.187   4.4770   47.391   5.0680   61.448   3.6429 -14.05705 6.241453 
1 1 1    2   35   28 o   40.268   4.3184   19.954   2.8304   24.327   3.4455   10.876   4.9638   49.045   3.5125   31.491   7.8902 17.55422 8.636714 
1 1 1    2   35   29 o  101.527   1.8600  102.070   3.6310   97.725   4.5053  110.123   6.1336   98.586   2.2850  104.468   2.9356 -5.881760 3.720086 
1 1 1    2   35   30 o   40.556   4.1823   19.466   2.8522   23.151   3.5096   12.301   4.8946   47.734   3.6762   33.378   7.5135 14.35590 8.364672 
1 1 1    2   35   31 o   84.671   2.0334   72.497   3.4300   64.240   4.7771   81.283   4.9279   79.654   2.9987   89.688   2.7472 -10.03423 4.066856 
1 1 1    2   35   32 o   54.947   2.6168   30.367   2.8534   26.201   3.7873   35.836   4.3393   50.642   3.7393   59.251   3.6618 -8.609684 5.233682 
1 1 1    2   35   33 o   64.021   2.5711   42.570   3.1472   44.594   3.9708   39.150   5.1612   66.313   2.9940   61.728   4.1806 4.585270 5.142107 
1 1 1    2   35   34 o   65.985   3.7731   0.0000   0.0000  ?   ?    44.690   4.9794  ?   ?    65.985   3.7731      ?      ? 
1 1 1    2   35   35 o   22.910   7.9934   0.0000   0.0000  ?   ?    5.7668   4.5127  ?   ?    22.910   7.9934      ?      ? 
1 1 1    2   35   36 o   37.554   7.5273   0.0000   0.0000  ?   ?    16.353   5.4542  ?   ?    37.554   7.5273      ?      ? 
1 1 1    2   35   37 o   18.876   7.8043   0.0000   0.0000  ?   ?    2.4485   4.7922  ?   ?    18.876   7.8043      ?      ? 
1 1 1    2   35   38 o   84.046   5.5261   0.0000   0.0000  ?   ?    77.429   9.2890  ?   ?    84.046   5.5261      ?      ? 
1 1 1    2   35   39 o   22.938   6.9264   4.8813   5.6247   5.9407   8.1354   3.9111   7.7852   23.751   10.013   22.125   9.5731 1.626118 13.85273 
1 1 1    2   35   40 o   42.785   9.9701   25.243   8.3814   25.243   8.3814  ?   ?    42.785   9.9701  ?   ?       ?      ? 
1 1 1    2   35   41 o   17.099   8.1473  -4.3136   7.6244  -4.3136   7.6244  ?   ?    17.099   8.1473  ?   ?       ?      ? 
1 1 1    2   36    0 o  125.452   2.8618  157.793   7.1722  157.793   7.1722  157.793   7.1722  125.452   2.8618  125.452   2.8618 0.000000 0.000000 
1 1 1    2   36    1 o  128.687   1.5997  165.845   4.0800  165.993   5.4193  165.650   6.1991  128.765   2.1043  128.609   2.4101 0.1559296 3.199476 
1 1 1    2   36    2 o   35.105   3.8086   12.551   2.4952   7.9272   3.3452   18.350   3.7463   27.479   6.2294   42.731   4.3836 -15.25239 7.617186 
1 1 1    2   36    3 o   90.816   1.7347   82.590   3.1503   80.535   4.4273   84.698   4.4837   89.671   2.4687   91.961   2.4378 -2.290222 3.469495 
1 1 1    2   36    4 o   84.686   1.9736   71.673   3.3006   70.691   4.3233   73.045   5.1101   84.005   2.5732   85.367   2.9930 -1.361191 3.947129 
1 1 1    2   36    5 o  152.801   1.7276  236.691   5.0472  223.879   8.3649  244.026   6.3292  149.472   2.7982  156.129   2.0269 -6.656845 3.455137 
1 1 1    2   36    6 o  246.453   2.0954  601.086   9.9286  636.449   16.714  581.804   12.342  251.911   3.3175  240.996   2.5606 10.91460 4.190794 
1 1 1    2   36    7 o  109.787   1.5109  120.512   3.3140  124.219   4.8227  117.197   4.5616  111.382   2.1649  108.192   2.1081 3.190369 3.021761 
1 1 1    2   36    8 o  228.224   1.5508  521.578   7.0786  524.860   10.005  518.289   10.016  228.944   2.1851  227.505   2.2012 1.439774 3.101633 
1 1 1    2   36    9 o  122.922   1.4765  151.204   3.6268  142.659   5.0671  160.179   5.1933  119.361   2.1226  126.484   2.0529 -7.122543 2.952968 
1 1 1    2   36   10 o  160.711   1.6077  259.060   5.0620  260.559   6.5423  256.824   7.9903  161.317   2.0278  160.105   2.4953 1.212143 3.215356 
1 1 1    2   36   11 o  104.434   1.9031  107.843   3.9229  100.824   5.0856  118.155   6.1642  100.308   2.5350  108.559   2.8391 -8.250816 3.806148 
1 1 1    2   36   12 o   47.056   3.0840   22.389   2.8754   26.102   4.0914   18.764   4.0419   50.953   4.0149   43.160   4.6825 7.793575 6.168074 
1 1 1    2   36   13 o  105.803   1.6816  112.265   3.5313  113.010   4.7207  111.319   5.3212  106.215   2.2222  105.391   2.5245 0.8241272 3.363235 
1 1 1    2   36   14 o   77.269   2.1147   59.825   3.2657   56.820   4.5440   63.036   4.6967   75.262   3.0188   79.276   2.9622 -4.014565 4.229407 
1 1 1    2   36   15 o  175.106   1.5084  307.098   5.2706  307.528   7.2162  306.605   7.7165  175.246   2.0589  174.965   2.2052 0.2807770 3.016892 
1 1 1    2   36   16 o   98.382   1.8248   96.569   3.5722   92.942   4.7788  101.163   5.3778   96.307   2.4810  100.458   2.6766 -4.151695 3.649637 
1 1 1    2   36   17 o  111.234   1.6733  123.778   3.6663  122.657   4.7770  125.385   5.7192  110.644   2.1587  111.825   2.5572 -1.180290 3.346573 
1 1 1    2   36   18 o  163.370   1.6651  265.332   5.2276  259.761   6.5104  275.445   8.7709  161.027   2.0215  165.712   2.6464 -4.684769 3.330173 
1 1 1    2   36   19 o   87.816   1.8449   77.416   3.2071   77.835   4.2487   76.860   4.8894   88.112   2.4109   87.520   2.7933 0.5918961 3.689896 
1 1 1    2   36   20 o   35.958   3.8141   13.018   2.6812   12.691   3.4272   13.534   4.3046   35.428   4.8368   36.487   5.8988 -1.059025 7.628221 
1 1 1    2   36   21 o   38.031   3.4512   14.449   2.5977   13.426   3.3926   15.898   4.0387   36.446   4.6544   39.617   5.0971 -3.171833 6.902437 
1 1 1    2   36   22 o  131.975   1.7259  176.592   4.3570  181.431   5.4614  168.121   7.2261  134.552   2.0295  129.398   2.7922 5.153397 3.451826 
1 1 1    2   36   23 o   95.096   2.1795   90.985   3.7502   91.072   4.4437   90.770   6.9908   95.285   2.3318   94.908   3.6829 0.3767014 4.359060 
1 1 1    2   36   24 o   34.651   4.0200   12.515   2.6513   12.800   3.4220   12.087   4.1935   35.510   4.8184   33.793   6.4363 1.716934 8.040097 
1 1 1    2   36   25 f  126.540   2.2746  166.506   5.1780  149.498   9.4676  173.764   6.1850  121.546   3.8946  131.534   2.3511 -9.987915 4.549269 
1 1 1    2   36   26 o   76.226   2.3363   58.528   3.5570   62.768   5.1658   54.706   4.9050   78.851   3.2757   73.601   3.3321 5.249901 4.672592 
1 1 1    2   36   27 o   93.106   1.9702   87.486   3.5117   87.852   4.3799   86.827   5.8759   93.481   2.3427   92.731   3.1683 0.7499084 3.940310 
1 1 1    2   36   28 o   48.338   2.7756   23.216   2.6390   20.982   3.3810   26.701   4.2218   45.469   3.7180   51.207   4.1223 -5.737843 5.551286 
1 1 1    2   36   29 o   47.010   3.4126   24.311   2.8413   26.667   3.4249   19.110   5.0889   51.272   3.3399   42.748   5.9523 8.524368 6.825285 
1 1 1    2   36   30 o   20.129   5.0141   3.9166   2.4920   3.6341   3.2746   4.3053   3.8414   19.349   6.8035   20.910   7.3672 -1.561180 10.02816 
1 1 1    2   36   31 o   70.739   2.3123   50.841   3.2679   54.266   4.7067   47.653   4.5407   73.055   3.2214   68.424   3.3181 4.630463 4.624599 
1 1 1    2   36   32 f   33.084   4.4423   11.903   2.7789   12.178   3.5220   11.449   4.5230   34.187   5.1512   31.982   7.2389 2.204515 8.884638 
1 1 1    2   36   33 o   46.851   5.3612   22.196   4.1134   29.539   8.9629   20.236   4.6297   49.874   9.3313   43.829   5.2816 6.044945 10.72235 
1 1 1    2   36   34 f   63.604   4.0506   0.0000   0.0000  ?   ?    41.945   5.1527  ?   ?    63.604   4.0506      ?      ? 
1 1 1    2   36   35 o   19.185   8.0818   0.0000   0.0000  ?   ?    1.9549   5.2937  ?   ?    19.185   8.0818      ?      ? 
1 1 1    2   36   36 f   18.226   7.8171   0.0000   0.0000  ?   ?    1.3815   5.1072  ?   ?    18.226   7.8171      ?      ? 
1 1 1    2   36   37 o   21.271   8.4632   0.0000   0.0000  ?   ?    4.5710   5.3851  ?   ?    21.271   8.4632      ?      ? 
1 1 1    2   36   38 o   32.861   8.5823   0.0000   0.0000  ?   ?    13.914   5.7015  ?   ?    32.861   8.5823      ?      ? 
1 1 1    2   36   39 o   20.523   8.2534   0.0000   0.0000  ?   ?    4.2319   5.1888  ?   ?    20.523   8.2534      ?      ? 
1 1 1    2   36   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   37    0 o  112.967   2.1892  128.024   4.9282  128.957   7.2105  127.206   6.7512  113.341   3.1864  112.592   3.0028 0.000000 0.000000 
1 1 1    2   37    1 o  127.578   1.5333  162.874   3.9109  158.470   5.4456  167.565   5.6202  125.799   2.1644  129.358   2.1724 -3.558990 3.066571 
1 1 1    2   37    2 o   77.171   2.2202   59.818   3.4090   58.788   5.0623   60.673   4.6112   76.550   3.3066   77.792   2.9638 -1.242645 4.440450 
1 1 1    2   37    3 o  116.717   1.5740  136.141   3.6686  141.423   5.3730  131.529   5.0213  118.831   2.2608  114.604   2.1907 4.226791 3.148057 
1 1 1    2   37    4 o  208.762   1.7398  436.545   7.2632  441.426   10.366  431.838   10.180  209.907   2.4692  207.618   2.4516 2.289444 3.479558 
1 1 1    2   37    5 o  208.150   1.5204  433.884   6.3292  433.900   8.9818  433.868   8.9202  208.153   2.1575  208.147   2.1428 0.5477905E-02 3.040766 
1 1 1    2   37    6 o  147.046   1.6258  215.072   4.6914  209.059   6.0360  224.248   7.4561  144.489   2.0888  149.602   2.4920 -5.113281 3.251583 
1 1 1    2   37    7 o  117.520   2.0719  139.350   4.7857  133.642   7.4112  143.431   6.2676  115.411   3.2108  119.630   2.6196 -4.219009 4.143826 
1 1 1    2   37    8 o   61.700   2.4790   39.046   2.9934   31.837   4.4131   45.190   4.0739   56.280   3.9207   67.120   3.0348 -10.84000 4.958001 
1 1 1    2   37    9 f   59.744   2.5415   35.858   3.0260   35.787   4.4684   35.918   4.1126   59.678   3.7437   59.810   3.4381 -0.1310577 5.082925 
1 1 1    2   37   10 o  116.526   1.7546  135.511   4.0793  123.530   5.5838  149.224   5.9738  111.022   2.5148  122.030   2.4477 -11.00822 3.509294 
1 1 1    2   37   11 o  165.297   1.7539  274.487   5.7837  291.007   8.0783  257.113   8.2844  170.428   2.3700  160.166   2.5862 10.26128 3.507900 
1 1 1    2   37   12 o   47.602   3.2108   22.380   2.9373   21.332   3.6390   24.338   4.9756   46.071   3.9493   49.132   5.0635 -3.060966 6.421524 
1 1 1    2   37   13 f  170.035   1.8317  288.126   5.9801  295.530   10.025  284.037   7.4508  171.671   2.9199  168.399   2.2122 3.271515 3.663342 
1 1 1    2   37   14 o   51.780   3.1643   27.806   3.1491   19.261   4.4931   36.056   4.4151   43.668   5.1446   59.892   3.6859 -16.22362 6.328684 
1 1 1    2   37   15 o  145.443   1.6148  211.802   4.6911  208.025   6.4488  216.046   6.8365  144.074   2.2380  146.812   2.3283 -2.737991 3.229520 
1 1 1    2   37   16 o   60.483   2.4484   36.494   2.9305   34.962   3.8404   38.630   4.5343   58.994   3.2549   61.973   3.6583 -2.979858 4.896703 
1 1 1    2   37   17 o  162.178   1.6980  262.413   5.3028  259.027   6.6344  268.404   8.8241  160.791   2.0630  163.566   2.6974 -2.774887 3.395908 
1 1 1    2   37   18 o  113.392   1.8113  128.486   3.9369  127.267   4.9002  130.708   6.6120  112.685   2.1743  114.098   2.8975 -1.413193 3.622587 
1 1 1    2   37   19 o   54.855   3.0039   29.860   3.1523   28.711   3.8899   32.060   5.3803   53.407   3.6418   56.303   4.7780 -2.896046 6.007710 
1 1 1    2   37   20 o  132.142   1.7295  176.497   4.4024  180.327   5.5593  170.057   7.2092  134.137   2.0723  130.147   2.7696 3.989548 3.459076 
1 1 1    2   37   21 o   46.281   3.3474   22.013   2.8782   22.608   3.5051   20.781   5.0433   47.367   3.6999   45.196   5.5794 2.171146 6.694708 
1 1 1    2   37   22 o   52.206   3.1983   26.518   2.9735   25.299   3.4520   30.020   5.8535   50.113   3.4443   54.299   5.3901 -4.186306 6.396558 
1 1 1    2   37   23 o   70.783   2.0888   49.695   2.8975   46.988   3.6996   53.989   4.6599   68.363   2.7058   73.203   3.1828 -4.840164 4.177550 
1 1 1    2   37   24 o   23.790   5.6432   3.8683   3.2239   10.386   5.7438   0.8703   3.8954   30.772   8.8549   16.809   6.9981 13.96304 11.28639 
1 1 1    2   37   25 o   19.995   4.9048   2.4383   2.7559   7.2095   4.0948  -1.5123   3.7260   25.869   7.4870   14.120   6.3381 11.74922 9.809573 
1 1 1    2   37   26 o   63.528   2.5491   41.257   3.1788   38.873   4.9119   42.976   4.1697   61.845   3.9711   65.211   3.1970 -3.366577 5.098116 
1 1 1    2   37   27 o   26.732   4.8295   7.6743   2.5507   7.1323   3.2797   8.5041   4.0578   25.628   6.4088   27.836   7.2265 -2.207891 9.658983 
1 1 1    2   37   28 o   57.700   2.6918   33.424   2.9495   32.290   3.6139   35.688   5.1044   56.424   3.2024   58.977   4.3275 -2.553135 5.383534 
1 1 1    2   37   29 o   23.891   5.2282   5.7432   2.6208   4.7006   3.1814   7.9444   4.6228   21.070   6.7127   26.712   8.0173 -5.642059 10.45647 
1 1 1    2   37   30 o   63.705   2.2518   40.276   2.8259   35.892   3.6327   46.996   4.4973   59.460   3.0547   67.950   3.3093 -8.489922 4.503651 
1 1 1    2   37   31 o   35.682   5.6232   13.968   3.7711   16.503   6.4264   12.637   4.6573   37.736   8.6888   33.628   7.1405 4.108543 11.24643 
1 1 1    2   37   32 o   38.200   6.2425   17.922   4.0285   15.416   8.9235   18.563   4.5148   34.513   11.262   41.887   5.3893 -7.373924 12.48495 
1 1 1    2   37   33 o   42.463   5.6255   0.0000   0.0000  ?   ?    19.333   4.7775  ?   ?    42.463   5.6255      ?      ? 
1 1 1    2   37   34 o   75.585   4.0992   0.0000   0.0000  ?   ?    59.436   6.1969  ?   ?    75.585   4.0992      ?      ? 
1 1 1    2   37   35 o   24.627   8.4807   0.0000   0.0000  ?   ?    7.2554   5.0655  ?   ?    24.627   8.4807      ?      ? 
1 1 1    2   37   36 o   69.417   4.3500   0.0000   0.0000  ?   ?    51.097   6.0392  ?   ?    69.417   4.3500      ?      ? 
1 1 1    2   37   37 o   21.887   8.3407   0.0000   0.0000  ?   ?    5.4176   5.0733  ?   ?    21.887   8.3407      ?      ? 
1 1 1    2   37   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   37   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   38    0 o   95.691   2.5482   91.756   4.8444  103.233   7.0927   81.720   6.6323  101.315   3.5095   90.067   3.6953 0.000000 0.000000 
1 1 1    2   38    1 o  108.450   1.6226  117.718   3.5171  120.778   5.0863  114.915   4.8686  109.797   2.3162  107.103   2.2728 2.694199 3.245109 
1 1 1    2   38    2 o  141.883   1.6009  201.855   4.5211  203.669   6.1174  199.672   6.7115  142.599   2.1450  141.167   2.3771 1.431870 3.201839 
1 1 1    2   38    3 o   96.224   1.9847   92.475   3.8095   97.832   5.6430   87.990   5.1637   98.770   2.8567   93.679   2.7560 5.091095 3.969414 
1 1 1    2   38    4 o  137.707   1.6476  190.375   4.5135  193.968   6.1082  186.053   6.6986  139.155   2.1947  136.258   2.4581 2.897659 3.295293 
1 1 1    2   38    5 o  122.506   1.5054  150.321   3.6882  152.004   5.2127  148.634   5.2192  123.194   2.1157  121.818   2.1422 1.375885 3.010812 
1 1 1    2   38    6 o   14.097   4.5053  -2.7747   2.6872  -4.5215   3.4518  -0.0873   4.2814   11.420   5.4516   16.773   7.1743 -5.352949 9.010553 
1 1 1    2   38    7 o  169.221   1.4952  286.784   5.0602  288.854   7.1535  284.712   7.1589  169.833   2.1060  168.609   2.1229 1.224152 2.990370 
1 1 1    2   38    8 o   74.631   2.2423   55.604   3.3079   57.618   5.1208   54.162   4.3334   75.769   3.3793   73.493   2.9482 2.275757 4.484540 
1 1 1    2   38    9 o  183.070   1.9269  332.527   6.9303  318.697   8.9147  353.655   11.018  178.342   2.4993  187.798   2.9335 -9.455902 3.853832 
1 1 1    2   38   10 o   87.222   2.0523   75.393   3.5339   81.766   5.5409   71.024   4.5882   90.277   3.0689   84.167   2.7256 6.109726 4.104510 
1 1 1    2   38   11 o   87.546   2.0241   76.767   3.5388   79.099   5.1756   74.718   4.8497   88.788   2.9146   86.304   2.8096 2.483566 4.048294 
1 1 1    2   38   12 f  111.914   1.9419  125.990   4.3242  129.281   5.8709  122.088   6.3931  113.537   2.5855  110.292   2.8983 3.244926 3.883885 
1 1 1    2   38   13 o  134.786   1.6943  183.256   4.4678  187.857   5.7890  176.480   7.0258  136.928   2.1139  132.644   2.6484 4.284302 3.388582 
1 1 1    2   38   14 o  173.218   1.7222  301.235   5.9423  305.738   8.0842  295.943   8.7643  174.650   2.3144  171.786   2.5509 2.863571 3.444377 
1 1 1    2   38   15 o  148.514   1.8335  221.548   5.4328  226.029   7.4717  216.521   7.9136  150.128   2.4884  146.900   2.6935 3.227783 3.667070 
1 1 1    2   38   16 o  221.590   2.1207  485.205   8.9312  468.499   10.944  518.514   15.453  216.111   2.5321  227.069   3.4028 -10.95821 4.241484 
1 1 1    2   38   17 o   24.082   5.6423   5.6977   3.1358   5.4443   4.1115   6.0500   4.8482   23.369   7.6444   24.796   8.3010 -1.426390 11.28469 
1 1 1    2   38   18 o  107.509   2.0161  115.995   4.3272  114.821   5.9305  117.333   6.3279  106.940   2.7728  108.078   2.9275 -1.138649 4.032188 
1 1 1    2   38   19 o   55.834   2.7364   29.192   2.7169   26.822   3.1303   36.431   5.4701   51.657   3.0298   60.010   4.5576 -8.353531 5.472829 
1 1 1    2   38   20 o   66.324   2.1545   42.858   2.7463   39.579   3.3852   49.171   4.6972   62.770   2.6965   69.877   3.3610 -7.106411 4.309014 
1 1 1    2   38   21 o   46.882   3.6115   23.066   3.2808   27.087   4.4177   18.122   4.8992   51.706   4.2719   42.059   5.8242 9.647236 7.222932 
1 1 1    2   38   22 o   17.947   4.8896   1.1048   2.7896   4.8974   3.9500  -2.6687   3.9401   22.200   7.4928   13.695   6.2841 8.504539 9.779124 
1 1 1    2   38   23 o   55.230   3.0731   31.402   3.3260   28.861   5.1234   33.252   4.3728   53.170   4.8179   57.291   3.8163 -4.120548 6.146281 
1 1 1    2   38   24 o   17.462   5.0324   1.4077   2.7883   0.5248   3.9922   2.2486   3.8961   16.560   6.9992   18.364   7.2326 -1.803185 10.06471 
1 1 1    2   38   25 o   64.697   2.4611   42.272   3.1795   45.372   4.6439   39.536   4.3622   66.925   3.4695   62.468   3.4916 4.457378 4.922219 
1 1 1    2   38   26 o   36.860   3.5426   14.106   2.5572   14.481   3.3263   13.563   3.9989   37.589   4.4245   36.130   5.5340 1.458519 7.085275 
1 1 1    2   38   27 o   70.649   2.3266   48.902   3.1451   45.010   3.8538   56.664   5.4422   66.706   2.8887   74.593   3.6479 -7.886803 4.653163 
1 1 1    2   38   28 o   22.002   5.2318   5.0733   2.6565   5.2706   3.2826   4.6989   4.5218   22.055   6.7837   21.948   7.9668 0.1066628 10.46367 
1 1 1    2   38   29 f   48.650   2.6201   22.779   2.4667   18.805   3.0534   30.246   4.1852   42.938   3.5556   54.363   3.8493 -11.42459 5.240160 
1 1 1    2   38   30 f   32.496   5.8704   11.493   3.6195   14.739   6.5088   10.039   4.3549   35.238   9.1544   29.754   7.3514 5.483557 11.74080 
1 1 1    2   38   31 o   21.545   5.9222   1.5577   3.6112   9.6540   6.7410  -1.7010   4.2766   28.393   9.7827   14.697   6.6775 13.69580 11.84441 
1 1 1    2   38   32 o   58.982   4.0767   0.0000   0.0000  ?   ?    36.122   4.8090  ?   ?    58.982   4.0767      ?      ? 
1 1 1    2   38   33 o   19.592   7.7183   0.0000   0.0000  ?   ?    3.3411   4.4381  ?   ?    19.592   7.7183      ?      ? 
1 1 1    2   38   34 o   36.182   7.4367   0.0000   0.0000  ?   ?    15.507   5.1969  ?   ?    36.182   7.4367      ?      ? 
1 1 1    2   38   35 o   26.897   8.6512   0.0000   0.0000  ?   ?    9.2774   5.2749  ?   ?    26.897   8.6512      ?      ? 
1 1 1    2   38   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   38   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   38   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   39    0 o   19.542   7.1369   5.4343   3.6859   7.6949   5.3407   3.3783   5.0933   22.733   10.612   16.351   9.5462 0.000000 0.000000 
1 1 1    2   39    1 o  305.776   1.8171  936.695   11.110  949.743   15.928  924.331   15.504  307.845   2.5871  303.707   2.5525 4.137604 3.634295 
1 1 1    2   39    2 o  144.913   1.6190  210.473   4.6575  209.425   7.0184  211.297   6.2260  144.576   2.4272  145.251   2.1432 -0.6754761 3.237998 
1 1 1    2   39    3 f  114.300   1.7260  131.172   3.9153  128.669   5.8842  133.160   5.2449  113.305   2.5966  115.295   2.2746 -1.990585 3.451973 
1 1 1    2   39    4 o  119.120   1.6063  142.165   3.8249  141.631   5.4912  142.669   5.3309  118.899   2.3092  119.341   2.2335 -0.4420624 3.212580 
1 1 1    2   39    5 o   79.564   2.3475   62.816   3.5274   61.349   4.3040   65.817   6.1563   78.217   2.7513   80.912   3.8043 -2.695747 4.694958 
1 1 1    2   39    6 o   21.697   5.1855   3.9686   2.7682   1.7947   3.6651   6.8558   4.2238   17.686   6.9993   25.707   7.6529 -8.021427 10.37098 
1 1 1    2   39    7 o   96.629   1.9734   93.791   3.8087   96.588   5.3051   90.815   5.4714   98.128   2.7032   95.130   2.8758 2.997200 3.946779 
1 1 1    2   39    8 o  142.083   1.6315  202.646   4.5947  204.661   6.1197  200.044   6.9562  142.916   2.1410  141.249   2.4624 1.666824 3.263025 
1 1 1    2   39    9 o   87.362   1.9070   76.450   3.3294   80.308   4.8125   72.908   4.6110   89.474   2.6893   85.251   2.7044 4.223373 3.813950 
1 1 1    2   39   10 o  170.274   1.6844  290.859   5.6515  289.380   8.7659  291.912   7.3932  169.867   2.5802  170.681   2.1658 -0.8138580 3.368705 
1 1 1    2   39   11 o   70.987   2.7468   50.012   3.8419   39.161   5.1375   63.780   5.7869   62.345   4.1202   79.630   3.6336 -17.28473 5.493535 
1 1 1    2   39   12 o  116.989   1.6733  136.632   3.8925  132.067   5.1952  142.475   5.8774  114.783   2.2631  119.194   2.4655 -4.410675 3.346646 
1 1 1    2   39   13 o  113.702   1.7820  129.663   4.0518  126.895   5.6974  132.497   5.7633  112.472   2.5328  114.932   2.5073 -2.459396 3.563909 
1 1 1    2   39   14 o   30.387   4.5752   9.8612   2.7255   11.444   3.6424   7.8479   4.1082   33.584   5.4229   27.191   7.3704 6.392620 9.150472 
1 1 1    2   39   15 o   67.426   2.2417   45.905   3.0084   48.722   4.1438   42.766   4.3745   69.643   2.9750   65.208   3.3542 4.435028 4.483477 
1 1 1    2   39   16 o   39.527   3.5419   15.560   2.7623   14.269   3.5713   17.483   4.3582   37.547   4.7558   41.507   5.2499 -3.959965 7.083721 
1 1 1    2   39   17 o   67.723   2.4676   46.182   3.3377   46.260   4.8498   46.113   4.6006   67.765   3.5784   67.682   3.3987 0.8322144E-01 4.935155 
1 1 1    2   39   18 o   43.472   3.5065   19.160   3.0459   20.196   4.4162   18.220   4.2065   44.592   4.9518   42.353   4.9661 2.239246 7.013007 
1 1 1    2   39   19 o   20.057   5.1005   2.4536   2.9590  -1.6144   4.1562   6.6354   4.2139   15.005   6.7157   25.109   7.6784 -10.10418 10.20092 
1 1 1    2   39   20 o   38.933   4.2989   15.631   3.3469   15.949   4.7339   15.313   4.7325   39.341   6.0164   38.525   6.1422 0.8164673 8.597888 
1 1 1    2   39   21 o   86.284   2.0665   75.040   3.5641   72.005   5.0321   78.095   5.0488   84.521   2.9768   88.048   2.8671 -3.526627 4.133012 
1 1 1    2   39   22 o   34.828   4.8809   12.757   3.1998   14.533   5.2483   11.707   4.0369   36.571   7.4339   33.084   6.3269 3.487427 9.761805 
1 1 1    2   39   23 o   48.341   3.1011   23.610   2.9770   27.943   4.4400   20.071   4.0125   52.362   4.2397   44.319   4.5269 8.043289 6.202206 
1 1 1    2   39   24 o   27.132   4.4690   8.0156   2.3517   8.1618   3.0589   7.8042   3.6776   27.562   5.7385   26.702   6.8526 0.8594570 8.938032 
1 1 1    2   39   25 o   20.017   5.1037   3.7797   2.5530   3.8448   3.1983   3.6653   4.2383   19.621   6.7405   20.413   7.6654 -0.7920418 10.20746 
1 1 1    2   39   26 o   30.241   4.7095   9.7269   2.6274   9.1447   3.1782   10.984   4.6699   29.151   5.6529   31.330   7.5341 -2.178238 9.418997 
1 1 1    2   39   27 o   69.226   2.3293   48.442   3.0793   47.668   3.8122   49.893   5.2234   68.611   2.7781   69.841   3.7395 -1.230530 4.658500 
1 1 1    2   39   28 o   45.487   4.1554   22.245   3.4070   20.762   6.2256   22.880   4.0707   43.836   7.1009   47.137   4.3180 -3.300426 8.310740 
1 1 1    2   39   29 o   36.591   5.3251   13.916   3.6148   20.421   6.3689   10.825   4.3904   42.324   7.8180   30.859   7.2322 11.46477 10.65016 
1 1 1    2   39   30 o   82.078   2.9322   69.324   4.5061   71.650   7.9451   68.221   5.4711   82.565   4.8115   81.591   3.3528 0.9739685 5.864407 
1 1 1    2   39   31 o   51.820   4.5183   0.0000   0.0000  ?   ?    28.130   4.6828  ?   ?    51.820   4.5183      ?      ? 
1 1 1    2   39   32 o   36.432   5.9456   0.0000   0.0000  ?   ?    14.479   4.3322  ?   ?    36.432   5.9456      ?      ? 
1 1 1    2   39   33 o   45.131   6.0179   0.0000   0.0000  ?   ?    22.552   5.4319  ?   ?    45.131   6.0179      ?      ? 
1 1 1    2   39   34 f   29.087   8.5907   0.0000   0.0000  ?   ?    10.905   5.3381  ?   ?    29.087   8.5907      ?      ? 
1 1 1    2   39   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   39   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   39   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   40    0 o  131.098   2.2938  172.331   5.9808  175.155   8.9075  170.014   8.0705  132.054   3.3776  130.143   3.1046 0.000000 0.000000 
1 1 1    2   40    1 o  131.359   1.9059  173.120   4.7953  173.011   8.0325  173.180   5.9772  131.267   3.0596  131.450   2.2736 -0.1832275 3.811859 
1 1 1    2   40    2 f  128.657   1.6003  165.930   4.1169  168.814   5.7998  163.000   5.8448  129.788   2.2343  127.527   2.2916 2.261391 3.200574 
1 1 1    2   40    3 o   85.637   1.8613   73.542   3.1875   71.963   4.4752   75.168   4.5411   84.704   2.6417   86.571   2.6227 -1.867180 3.722512 
1 1 1    2   40    4 o   71.342   2.4343   51.704   3.4148   54.632   4.5154   47.793   5.2190   73.764   3.0607   68.919   3.7863 4.845154 4.868691 
1 1 1    2   40    5 o  128.109   1.5609  164.406   3.9987  167.945   5.7206  161.025   5.5916  129.456   2.2095  126.761   2.2055 2.694763 3.121880 
1 1 1    2   40    6 o  128.416   1.6703  165.350   4.2701  165.684   5.7721  164.947   6.3464  128.574   2.2447  128.258   2.4741 0.3166504 3.340578 
1 1 1    2   40    7 o   84.933   1.9911   72.329   3.3701   71.606   4.5656   73.194   4.9952   84.480   2.7022   85.387   2.9251 -0.9070435 3.982197 
1 1 1    2   40    8 o   77.081   2.1486   59.768   3.2833   60.403   4.3764   58.950   4.9658   77.574   2.8208   76.589   3.2418 0.9849243 4.297257 
1 1 1    2   40    9 o   54.777   3.0050   30.291   3.2821   27.354   4.6036   33.328   4.6807   52.055   4.4219   57.500   4.0702 -5.445259 6.009922 
1 1 1    2   40   10 o   34.182   4.6969   12.196   3.1393   14.577   4.4933   9.9267   4.3878   37.851   5.9354   30.513   7.2811 7.337965 9.393806 
1 1 1    2   40   11 o  144.342   2.0426  211.742   5.6016  200.936   9.4175  217.658   6.9684  141.358   3.3311  147.325   2.3650 -5.967010 4.085247 
1 1 1    2   40   12 o   62.290   3.1132   40.406   3.7053   34.520   5.9496   44.136   4.7357   58.364   5.0970   66.216   3.5759 -7.852459 6.226303 
1 1 1    2   40   13 o  133.527   1.6099  178.149   4.2811  172.233   5.7565  185.470   6.4039  131.068   2.1960  135.985   2.3546 -4.917099 3.219726 
1 1 1    2   40   14 o  103.431   1.7558  107.575   3.6104  109.510   4.8723  105.219   5.3767  104.486   2.3316  102.377   2.6260 2.109566 3.511676 
1 1 1    2   40   15 f   40.007   3.4514   16.411   2.7295   17.848   3.7039   14.703   4.0380   41.998   4.4097   38.017   5.3107 3.980515 6.902828 
1 1 1    2   40   16 o   66.914   2.3048   44.943   3.0346   44.243   3.9384   45.964   4.7605   66.317   2.9694   67.512   3.5257 -1.194870 4.609560 
1 1 1    2   40   17 o   94.066   1.7938   89.435   3.3284   92.292   4.4006   85.616   5.0879   95.873   2.2950   92.258   2.7574 3.615608 3.587551 
1 1 1    2   40   18 o   70.596   2.1232   50.459   2.9636   51.919   3.9401   48.557   4.4974   71.822   2.7429   69.369   3.2416 2.453278 4.246401 
1 1 1    2   40   19 o   45.801   3.2177   21.555   2.7858   21.962   3.4412   20.780   4.7452   46.578   3.6940   45.024   5.2696 1.553787 6.435437 
1 1 1    2   40   20 o   85.140   1.8862   72.673   3.1890   70.451   4.2361   75.580   4.8449   83.674   2.5313   86.607   2.7971 -2.932808 3.772408 
1 1 1    2   40   21 o   15.805   4.6886   0.2351   2.5441  -1.2674   3.4261   2.0821   3.7985   13.635   6.1001   17.976   7.1219 -4.340896 9.377218 
1 1 1    2   40   22 o   78.167   2.0150   61.123   3.1353   55.925   4.1944   67.705   4.7199   74.443   2.8172   81.891   2.8818 -7.448189 4.030079 
1 1 1    2   40   23 o   48.192   2.7254   23.775   2.5797   24.108   3.3617   23.297   4.0235   48.701   3.4513   47.684   4.2189 1.017166 5.450791 
1 1 1    2   40   24 o   17.688   5.1510  -0.4133   2.6952  -2.2451   3.1066   5.1627   5.4201   11.983   5.5311   23.393   8.6913 -11.41046 10.30205 
1 1 1    2   40   25 o   39.727   3.5505   15.776   2.7171   14.180   3.3506   18.840   4.6433   37.054   4.5212   42.399   5.4757 -5.345081 7.101018 
1 1 1    2   40   26 o   21.494   5.6612   4.0638   3.4759   0.1692   5.5792   6.5342   4.4436   18.543   8.0647   24.445   7.9471 -5.901909 11.32236 
1 1 1    2   40   27 o   19.028   5.5146   1.9375   3.1644   3.3753   5.5581   1.2480   3.8491   21.276   8.5480   16.781   6.9696 4.495129 11.02916 
1 1 1    2   40   28 o   20.520   5.8524   3.2780   3.5628   2.0757   6.4152   3.8143   4.2843   20.783   8.8322   20.258   7.6808 0.5247822 11.70477 
1 1 1    2   40   29 f   19.934   5.7863   2.8803   3.5852   1.0413   6.4876   3.6888   4.3017   19.894   8.6745   19.974   7.6603 -0.8014488E-01 11.57267 
1 1 1    2   40   30 o   61.199   3.8690   0.0000   0.0000  ?   ?    38.791   4.7356  ?   ?    61.199   3.8690      ?      ? 
1 1 1    2   40   31 o   21.582   7.6863   0.0000   0.0000  ?   ?    5.1430   4.1915  ?   ?    21.582   7.6863      ?      ? 
1 1 1    2   40   32 o   22.397   8.4090   0.0000   0.0000  ?   ?    5.6691   5.1001  ?   ?    22.397   8.4090      ?      ? 
1 1 1    2   40   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   40   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   40   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   40   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   41    0 o   36.700   7.5095   18.198   4.6415   13.218   8.6102   20.238   5.5107   29.608   13.493   43.792   6.5968 0.000000 0.000000 
1 1 1    2   41    1 o   46.552   3.3885   21.505   3.1066   19.722   3.9969   24.226   4.9377   44.189   4.5225   48.916   5.0471 -4.727196 6.776921 
1 1 1    2   41    2 o   90.122   1.8619   80.221   3.3289   94.887   5.0719   69.121   4.4124   97.248   2.6077   82.995   2.6582 14.25279 3.723723 
1 1 1    2   41    3 o   39.273   3.8794   15.377   3.0092   14.010   3.9008   17.388   4.7294   37.178   5.2460   41.367   5.7164 -4.189106 7.758715 
1 1 1    2   41    4 o   71.355   2.1864   51.149   3.1189   50.884   4.3445   51.431   4.4804   71.169   3.0522   71.542   3.1313 -0.3725586 4.372782 
1 1 1    2   41    5 o   57.366   2.8960   33.257   3.2932   39.032   4.7254   27.804   4.5920   62.252   3.7954   52.479   4.3751 9.772465 5.791911 
1 1 1    2   41    6 o   17.770   4.9340   1.5918   2.6501   3.4498   3.7946  -0.1774   3.7028   20.087   7.2973   15.453   6.6429 4.633199 9.868081 
1 1 1    2   41    7 f   21.891   5.1315   4.5461   2.6863   6.2850   3.8394   2.8785   3.7599   24.552   7.2939   19.230   7.2200 5.321747 10.26300 
1 1 1    2   41    8 f  109.893   1.8251  121.496   3.9822  118.455   5.9626  123.945   5.3505  108.624   2.7446  111.163   2.4066 -2.538979 3.650290 
1 1 1    2   41    9 o   34.180   4.3936   12.867   2.8261   7.7928   4.1539   17.240   3.8562   27.080   7.4430   41.280   4.6708 -14.19948 8.787163 
1 1 1    2   41   10 o  195.126   1.5487  380.871   6.0365  401.088   8.8008  362.909   8.2953  200.002   2.2002  190.250   2.1801 9.752151 3.097355 
1 1 1    2   41   11 o   39.067   4.6239   15.597   3.4990   19.161   5.3195   12.879   4.6453   43.297   6.1430   34.838   6.9128 8.459541 9.247842 
1 1 1    2   41   12 o  172.747   1.7923  299.455   6.1663  297.871   8.3378  301.368   9.1611  172.273   2.4199  173.220   2.6444 -0.9468994 3.584516 
1 1 1    2   41   13 o  118.206   2.0330  140.490   4.8049  139.433   6.7054  141.605   6.8886  117.755   2.8472  118.656   2.9027 -0.9010391 4.065989 
1 1 1    2   41   14 o  158.104   2.1753  252.985   6.6679  256.883   8.4866  246.696   10.779  159.848   2.6546  156.361   3.4468 3.487228 4.350569 
1 1 1    2   41   15 o  158.363   1.6924  251.401   5.1945  249.597   6.5692  254.411   8.4856  157.699   2.0828  159.027   2.6680 -1.328323 3.384719 
1 1 1    2   41   16 o  119.277   1.8249  145.331   4.1766  151.607   5.2807  134.846   6.8256  122.877   2.1488  115.677   2.9503 7.200401 3.649863 
1 1 1    2   41   17 f  112.407   1.6548  126.689   3.6790  124.994   4.8402  129.008   5.6614  111.559   2.1694  113.256   2.4994 -1.696808 3.309559 
1 1 1    2   41   18 o  117.174   1.7532  137.645   4.0133  135.828   5.1359  140.494   6.4315  116.260   2.2088  118.089   2.7231 -1.829712 3.506320 
1 1 1    2   41   19 o   49.210   2.7371   24.299   2.6747   22.107   3.5339   27.239   4.0922   46.660   3.7869   51.759   3.9531 -5.099102 5.474296 
1 1 1    2   41   20 o   27.909   4.4300   9.2665   2.7945   14.701   3.6261   1.3185   4.3853   37.834   4.7920   17.984   7.4523 19.85044 8.860069 
1 1 1    2   41   21 o   49.862   3.0268   25.962   2.9123   27.557   3.7362   23.492   4.6490   52.032   3.5902   47.691   4.8740 4.341366 6.053593 
1 1 1    2   41   22 o   35.946   3.8399   13.070   2.6692   12.058   3.3209   14.917   4.4863   34.175   4.8587   37.717   5.9474 -3.541119 7.679720 
1 1 1    2   41   23 o   62.679   2.9740   38.520   3.1709   36.930   3.6011   44.007   6.6901   60.351   2.9834   65.006   5.1458 -4.654766 5.948090 
1 1 1    2   41   24 o   23.572   5.2015   6.0078   2.5995   5.9896   3.1339   6.0481   4.6539   23.323   6.4865   23.821   8.1330 -0.4978504 10.40291 
1 1 1    2   41   25 o   28.816   5.6041   8.9846   3.1614   11.147   5.6145   7.9807   3.8255   30.953   8.7062   26.680   7.0589 4.273277 11.20824 
1 1 1    2   41   26 o   51.949   3.7853   29.377   3.5208   26.302   6.4224   30.698   4.2097   49.280   6.5163   54.618   3.8537 -5.338360 7.570599 
1 1 1    2   41   27 o   53.703   3.7039   29.936   3.8105   32.944   6.4962   28.358   4.7049   55.319   5.8716   52.086   4.5165 3.233234 7.407708 
1 1 1    2   41   28 o   18.515   5.4263   1.6993   3.4786  -3.0534   5.9870   4.1214   4.2740   16.537   7.6507   20.493   7.6972 -3.955780 10.85260 
1 1 1    2   41   29 o   59.464   4.0026   0.0000   0.0000  ?   ?    36.789   4.7601  ?   ?    59.464   4.0026      ?      ? 
1 1 1    2   41   30 o   20.712   7.6890   0.0000   0.0000  ?   ?    4.5542   4.2403  ?   ?    20.712   7.6890      ?      ? 
1 1 1    2   41   31 o   38.796   9.9724   0.0000   0.0000  ?   ?    20.489   7.7790  ?   ?    38.796   9.9724      ?      ? 
1 1 1    2   41   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   41   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   41   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   41   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   42    0 o   73.880   3.0039   55.401   4.4068   54.419   6.2604   56.365   6.2045   73.210   4.3067   74.550   4.1890 0.000000 0.000000 
1 1 1    2   42    1 f   82.590   2.5617   69.198   3.8855   69.980   4.6662   67.428   7.0166   83.476   2.7950   81.703   4.2940 1.772713 5.123482 
1 1 1    2   42    2 o   43.858   3.0484   19.502   2.6579   18.705   3.9329   20.173   3.6061   43.002   4.5729   44.714   4.0324 -1.712158 6.096889 
1 1 1    2   42    3 o  127.639   1.7158  163.106   4.3565  160.237   5.8423  166.699   6.5384  126.397   2.3111  128.881   2.5366 -2.484077 3.431517 
1 1 1    2   42    4 o   34.394   4.4787   13.090   2.8760   15.828   3.7469   9.1639   4.4871   39.535   4.7387   29.254   7.6014 10.28075 8.957470 
1 1 1    2   42    5 o   97.634   1.8043   95.683   3.5231   94.849   4.9796   96.519   4.9852   97.206   2.5614   98.061   2.5419 -0.8549500 3.608579 
1 1 1    2   42    6 f   58.833   2.5315   34.792   2.9563   40.976   4.3034   29.265   4.0682   63.797   3.3727   53.869   3.7760 9.927742 5.062968 
1 1 1    2   42    7 o  157.501   1.6451  248.602   5.1236  250.851   7.8746  246.951   6.7471  158.080   2.4907  156.923   2.1498 1.156937 3.290187 
1 1 1    2   42    8 o  107.087   1.6712  114.974   3.5766  109.018   4.9773  121.333   5.1430  104.219   2.3879  109.956   2.3387 -5.737206 3.342388 
1 1 1    2   42    9 o   85.089   1.8911   72.715   3.2165   76.058   4.6068   69.535   4.4931   87.000   2.6476   83.178   2.7009 3.822044 3.782109 
1 1 1    2   42   10 o   75.356   2.1516   57.091   3.2279   58.059   4.8178   56.303   4.3481   75.912   3.1733   74.801   2.9065 1.111694 4.303177 
1 1 1    2   42   11 o   60.531   2.6631   37.116   3.2175   35.991   4.6570   38.143   4.4503   59.627   3.9052   61.436   3.6220 -1.808693 5.326245 
1 1 1    2   42   12 o   48.281   3.0425   23.897   2.9100   26.520   4.0164   20.999   4.2220   51.159   3.9254   45.403   4.6494 5.755501 6.084905 
1 1 1    2   42   13 o   27.711   5.3503   7.9349   2.9289   6.9424   3.5989   9.8814   5.0401   25.385   6.9063   30.037   8.1734 -4.651457 10.70055 
1 1 1    2   42   14 o   16.337   4.7536  -0.2570   2.7533   3.3949   3.9300  -3.7771   3.8585   19.960   7.4038   12.713   5.9640 7.246843 9.507156 
1 1 1    2   42   15 o   75.979   2.5820   57.887   3.9030   52.268   5.2125   65.057   5.8885   71.832   3.6283   80.126   3.6745 -8.294563 5.163925 
1 1 1    2   42   16 o   34.046   4.6710   12.431   3.1010   15.257   4.4118   9.6719   4.3596   38.397   5.7449   29.694   7.3669 8.703049 9.342086 
1 1 1    2   42   17 o   62.692   2.5758   38.270   3.0854   34.814   3.7680   45.302   5.3750   58.671   3.2112   66.713   4.0284 -8.041824 5.151695 
1 1 1    2   42   18 o   42.288   3.5151   18.675   2.8449   19.333   3.5827   17.553   4.6805   43.509   4.1172   41.067   5.6986 2.441551 7.030296 
1 1 1    2   42   19 o   55.483   2.9567   31.589   3.2412   31.894   4.2791   31.178   4.9643   55.906   3.8271   55.061   4.5080 0.8444176 5.913424 
1 1 1    2   42   20 o   43.807   3.6386   20.999   2.9977   25.319   3.9385   15.049   4.6217   49.783   3.9556   37.831   6.1084 11.95250 7.277290 
1 1 1    2   42   21 o   59.556   2.6281   36.046   2.9831   35.597   3.6884   36.894   5.0723   59.212   3.1146   59.899   4.2340 -0.6872597 5.256199 
1 1 1    2   42   22 o   29.581   4.9207   10.219   2.5006   10.792   2.8089   8.0332   5.4896   32.367   4.3392   26.795   8.8331 5.571989 9.841369 
1 1 1    2   42   23 o   32.601   5.2956   12.080   3.2711   10.846   5.7773   12.663   3.9685   30.531   8.9115   34.670   5.7233 -4.138241 10.59112 
1 1 1    2   42   24 o   24.475   5.8552   6.3897   3.2702   7.6846   5.6334   5.7315   4.0162   26.081   8.9471   22.870   7.5553 3.211067 11.71038 
1 1 1    2   42   25 o   37.021   4.9815   17.179   3.2060   11.216   5.7875   19.819   3.8508   30.433   8.9312   43.609   4.4152 -13.17542 9.962948 
1 1 1    2   42   26 f   44.096   4.3374   20.238   3.7082   24.939   6.2455   17.678   4.6083   47.631   6.5561   40.561   5.6807 7.069798 8.674858 
1 1 1    2   42   27 o   23.130   5.8951   5.2917   3.3995   8.4974   5.7447   3.5643   4.2171   26.596   9.0360   19.665   7.5737 6.930861 11.79024 
1 1 1    2   42   28 o   32.911   6.0487   14.488   3.9752   9.5737   8.0907   16.052   4.5641   27.565   10.525   38.258   5.9649 -10.69302 12.09738 
1 1 1    2   42   29 o   17.720   7.3267   0.0000   0.0000  ?   ?    2.1582   4.2240  ?   ?    17.720   7.3267      ?      ? 
1 1 1    2   42   30 o   26.447   10.517   0.0000   0.0000  ?   ?    9.2300   8.3111  ?   ?    26.447   10.517      ?      ? 
1 1 1    2   42   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   42   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   42   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   43    0 o   23.031   8.3272   5.5943   4.6946   2.1972   5.5253   14.412   8.9020   15.278   9.4338   30.784   13.725 0.000000 0.000000 
1 1 1    2   43    1 o   48.698   2.8589   24.011   2.7708   27.170   3.9718   21.017   3.8672   51.849   3.8302   45.547   4.2453 6.301598 5.717810 
1 1 1    2   43    2 o   52.484   2.8782   27.844   3.0156   27.286   4.1242   28.484   4.4208   51.936   3.9705   53.033   4.1679 -1.097221 5.756418 
1 1 1    2   43    3 o   58.276   2.8106   35.587   3.1576   42.543   4.2513   27.029   4.7157   64.965   3.2720   51.587   4.5706 13.37785 5.621112 
1 1 1    2   43    4 o   95.602   1.7402   91.828   3.3267   92.010   4.6636   91.640   4.7469   95.703   2.4365   95.502   2.4853 0.2017288 3.480373 
1 1 1    2   43    5 o  108.435   1.6876  118.114   3.6596  117.991   5.1442  118.240   5.2072  108.381   2.3732  108.490   2.3999 -0.1089478 3.375121 
1 1 1    2   43    6 o   57.077   2.5939   32.459   2.8744   34.918   4.7372   31.026   3.6161   58.697   4.0353   55.457   3.2603 3.239944 5.187782 
1 1 1    2   43    7 o  130.413   1.5832  170.783   4.1290  168.852   5.7960  172.774   5.8835  129.666   2.2350  131.161   2.2429 -1.495163 3.166321 
1 1 1    2   43    8 o   49.327   2.8211   24.701   2.7798   23.830   3.9807   25.529   3.8834   48.457   4.1074   50.197   3.8682 -1.739952 5.642147 
1 1 1    2   43    9 o  121.388   1.7062  146.981   4.0869  154.892   6.3886  141.501   5.3173  124.088   2.5742  118.688   2.2400 5.400360 3.412386 
1 1 1    2   43   10 o   84.836   1.8497   72.154   3.1327   67.276   4.2844   77.757   4.5921   81.766   2.6199   87.906   2.6119 -6.140137 3.699499 
1 1 1    2   43   11 o  103.836   1.8811  108.277   3.8853  111.083   5.8365  106.044   5.2067  105.009   2.7791  102.662   2.5358 2.346527 3.762131 
1 1 1    2   43   12 o   26.716   5.1779   8.1926   2.9100   9.8832   3.5958   4.9836   4.9541   30.364   6.1359   23.068   8.3422 7.296494 10.35572 
1 1 1    2   43   13 o   48.411   2.9672   24.360   2.8119   27.763   3.8045   20.263   4.1743   52.324   3.6355   44.498   4.6905 7.826408 5.934463 
1 1 1    2   43   14 o   57.325   2.4638   33.188   2.8091   32.274   3.7574   34.346   4.2297   56.467   3.3271   58.184   3.6348 -1.716381 4.927585 
1 1 1    2   43   15 o   48.439   3.0850   23.654   2.9144   22.484   3.6919   25.589   4.7475   46.977   3.9295   49.901   4.7568 -2.924641 6.169966 
1 1 1    2   43   16 o   37.619   3.3469   14.769   2.4728   15.787   3.2805   13.431   3.7631   39.262   4.1777   35.976   5.2301 3.286327 6.693785 
1 1 1    2   43   17 o   53.007   3.0624   27.270   3.1344   35.058   5.3576   23.216   3.8649   58.368   4.5895   47.646   4.0559 10.72230 6.124858 
1 1 1    2   43   18 o   34.508   4.6734   13.191   3.0478   11.511   4.8949   14.254   3.8950   31.991   7.7262   37.025   5.2600 -5.033831 9.346793 
1 1 1    2   43   19 o   27.534   5.2854   7.6977   3.0613   13.041   4.9982   4.4900   3.8727   34.001   7.5488   21.067   7.3997 12.93336 10.57073 
1 1 1    2   43   20 o   13.916   4.3024  -2.5414   2.4547  -5.9877   3.2167   2.2635   3.7982   9.8629   4.8307   17.969   7.1208 -8.106108 8.604751 
1 1 1    2   43   21 o   28.135   5.8305   9.4247   3.5838   6.0711   6.0625   11.226   4.4434   24.638   9.1843   31.632   7.1853 -6.994617 11.66107 
1 1 1    2   43   22 o   50.457   3.6472   27.542   3.4244   24.304   5.8287   29.248   4.2317   47.628   6.1190   53.286   3.9707 -5.658077 7.294478 
1 1 1    2   43   23 o   24.006   4.9343   1.9972   3.0565   15.077   5.6236  -3.4868   3.6413   35.864   8.0401   12.148   5.7223 23.71526 9.868510 
1 1 1    2   43   24 o   75.560   2.7306   58.990   3.8604   59.208   6.7675   58.885   4.7002   75.216   4.4987   75.904   3.0961 -0.6884384 5.461155 
1 1 1    2   43   25 o   22.746   5.5138   5.7560   3.3272   1.1312   5.5343   8.3736   4.1636   18.759   8.0935   26.733   7.4902 -7.973543 11.02761 
1 1 1    2   43   26 o   38.062   5.0636   17.108   3.5535   15.036   5.9642   18.249   4.4246   34.938   8.5853   41.186   5.3715 -6.247372 10.12722 
1 1 1    2   43   27 o   24.340   6.6126   1.4476   3.7373   17.695   9.3858  -1.6139   4.0743   34.560   11.550   14.120   6.4426 20.43972 13.22525 
1 1 1    2   43   28 o   23.291   10.071   0.0000   0.0000  ?   ?    4.7627   8.6072  ?   ?    23.291   10.071      ?      ? 
1 1 1    2   43   29 o   50.653   10.424   0.0000   0.0000  ?   ?    35.302   10.199  ?   ?    50.653   10.424      ?      ? 
1 1 1    2   43   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   43   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   43   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   44    0 o  186.066   2.5706  347.135   9.1764  343.219   11.445  354.182   15.355  184.782   3.0989  187.350   4.1022 0.000000 0.000000 
1 1 1    2   44    1 o   52.110   3.2745   27.533   3.3485   35.405   4.9492   20.888   4.5471   59.032   4.1920   45.187   5.0315 13.84533 6.548940 
1 1 1    2   44    2 o  182.650   1.6758  335.410   6.0731  334.597   9.1788  336.042   8.0994  182.394   2.5162  182.906   2.2141 -0.5119781 3.351635 
1 1 1    2   44    3 o   45.859   2.9684   21.405   2.7167   22.918   3.8324   19.877   3.8517   47.518   4.0326   44.199   4.3571 3.318710 5.936852 
1 1 1    2   44    4 o  121.835   1.8494  149.418   4.5036  148.443   6.4747  150.331   6.2685  121.435   2.6659  122.235   2.5641 -0.7999039 3.698883 
1 1 1    2   44    5 o  101.460   2.0198  103.611   4.0957  100.301   5.6631  107.241   5.9305   99.768   2.8381  103.151   2.8747 -3.383331 4.039654 
1 1 1    2   44    6 o   22.030   4.9600   4.9186   2.5362   6.6943   3.5967   3.1626   3.5767   24.902   6.9566   19.158   7.0718 5.743586 9.919917 
1 1 1    2   44    7 o   53.065   2.6017   28.589   2.7523   31.370   3.9085   25.853   3.8764   55.661   3.5110   50.469   3.8403 5.192310 5.203383 
1 1 1    2   44    8 o   81.884   2.1525   67.641   3.5203   72.728   5.0558   62.853   4.9046   84.887   2.9779   78.881   3.1089 6.006271 4.305012 
1 1 1    2   44    9 o  102.762   1.6720  106.249   3.4358  104.595   4.8729  107.885   4.8452  101.960   2.3896  103.565   2.3392 -1.604393 3.343972 
1 1 1    2   44   10 o   83.638   1.8752   70.565   3.1311   75.584   4.4356   65.580   4.4205   86.627   2.5602   80.649   2.7406 5.977852 3.750377 
1 1 1    2   44   11 o   99.329   2.1070   98.625   4.1417   92.808   5.4149  106.825   6.4295   95.890   2.8235  102.769   3.1281 -6.878738 4.213938 
1 1 1    2   44   12 o   58.974   2.6894   35.388   3.1673   38.225   4.5613   32.746   4.4013   61.277   3.7219   56.671   3.8832 4.605591 5.378823 
1 1 1    2   44   13 o   88.315   1.9144   78.673   3.3765   76.688   4.6303   80.927   4.9345   87.144   2.6567   89.486   2.7571 -2.342247 3.828788 
1 1 1    2   44   14 o   50.142   2.9494   25.175   2.9001   23.035   3.6935   28.615   4.6833   47.502   3.8877   52.782   4.4364 -5.279613 5.898797 
1 1 1    2   44   15 o   20.967   4.9544   4.5355   2.4933   5.6627   3.3412   3.1192   3.7453   22.833   6.8085   19.101   7.1991 3.732565 9.908759 
1 1 1    2   44   16 o   61.477   2.3608   38.204   2.8851   36.240   3.8371   40.758   4.3761   59.711   3.2131   63.243   3.4597 -3.531212 4.721600 
1 1 1    2   44   17 o   52.124   2.7658   27.968   2.8689   25.520   4.1284   30.255   3.9897   49.831   4.1424   54.417   3.6659 -4.586433 5.531562 
1 1 1    2   44   18 o   46.439   3.0499   21.858   2.7895   17.116   3.7239   27.920   4.2107   40.705   4.5743   52.174   4.0353 -11.46900 6.099854 
1 1 1    2   44   19 o   24.243   5.7143   6.3765   3.1260   6.2616   5.5372   6.4303   3.7873   24.454   8.8219   24.033   7.2655 0.4206791 11.42865 
1 1 1    2   44   20 o   24.714   6.3491   4.8325   3.3751   11.186   7.6996   3.3213   3.7551   30.305   10.454   19.124   7.2084 11.18056 12.69812 
1 1 1    2   44   21 o   51.998   3.4996   26.984   3.4187   32.978   6.1958   24.359   4.0993   55.576   5.5741   48.419   4.2331 7.157166 6.999281 
1 1 1    2   44   22 o   27.473   5.7921   7.9249   3.2253   12.535   5.9209   5.9800   3.8459   31.975   8.9234   22.971   7.3868 9.003777 11.58417 
1 1 1    2   44   23 o   21.573   5.6508   3.9399   3.1122   7.7659   5.5189   2.1560   3.7685   25.701   8.8520   17.446   7.0264 8.254766 11.30166 
1 1 1    2   44   24 o   17.252   5.3438   0.2113   3.5749  -1.8720   5.5731   1.6678   4.6599   16.509   7.5332   17.994   7.5814 -1.485632 10.68770 
1 1 1    2   44   25 o   37.112   5.1316   16.893   3.4747   13.555   5.9489   18.622   4.2809   32.635   8.8794   41.590   5.1466 -8.954182 10.26314 
1 1 1    2   44   26 o   24.747   6.2036  -0.2109   3.7116   20.224   8.7101  -4.7447   4.1027   37.364   10.954   12.130   5.8268 25.23453 12.40716 
1 1 1    2   44   27 o   34.529   11.129   0.0000   0.0000  ?   ?    17.881   8.7259  ?   ?    34.529   11.129      ?      ? 
1 1 1    2   44   28 o   26.575   10.980   0.0000   0.0000  ?   ?    9.4860   9.4774  ?   ?    26.575   10.980      ?      ? 
1 1 1    2   44   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   44   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   45    0 o   11.775   5.5665  -0.9882   3.4463  -0.7623   5.1390  -1.1729   4.6458   12.242   8.1499   11.307   7.5845 0.000000 0.000000 
1 1 1    2   45    1 o   17.369   4.8599   1.2699   2.7434  -2.2721   4.1870   3.9346   3.6316   14.434   6.5710   20.305   7.1623 -5.871165 9.719882 
1 1 1    2   45    2 o   28.825   5.0171   9.1658   2.8473   8.5445   4.4553   9.5947   3.7019   27.870   7.7285   29.779   6.3995 -1.909136 10.03413 
1 1 1    2   45    3 o   51.338   2.8711   26.543   2.9208   28.984   4.5119   24.781   3.8321   53.308   4.2320   49.368   3.8812 3.939686 5.742210 
1 1 1    2   45    4 o   22.236   4.7853   4.8662   2.5303   8.1527   3.6397   1.7924   3.5200   27.339   6.6998   17.133   6.8344 10.20616 9.570620 
1 1 1    2   45    5 o   78.964   2.1201   63.000   3.3034   62.933   4.3323   63.093   5.1060   78.981   2.7426   78.946   3.2338 0.3479767E-01 4.240234 
1 1 1    2   45    6 o   55.864   2.4836   31.634   2.7716   32.680   4.0407   30.705   3.8089   56.723   3.5618   55.006   3.4623 1.716805 4.967262 
1 1 1    2   45    7 o   56.666   2.6267   32.624   2.9538   33.225   4.4811   32.163   3.9279   57.067   3.9262   56.264   3.4906 0.8024979 5.253495 
1 1 1    2   45    8 o   62.491   2.2360   39.580   2.7917   42.051   3.9861   37.200   3.9112   64.423   3.0937   60.558   3.2293 3.865143 4.472030 
1 1 1    2   45    9 o   71.191   2.0272   51.248   2.8858   50.558   4.0313   51.974   4.1329   70.704   2.8508   71.678   2.8830 -0.9743500 4.054462 
1 1 1    2   45   10 o   99.031   1.8711   97.725   3.6242   93.159   4.6161  105.063   5.8518   96.138   2.4007  101.924   2.8707 -5.785545 3.742230 
1 1 1    2   45   11 o   20.853   5.0297   4.1425   2.6970   1.4007   3.9365   6.5679   3.7024   17.243   7.0942   24.463   7.1320 -7.219954 10.05945 
1 1 1    2   45   12 o   45.490   2.8692   20.931   2.5899   17.755   3.4634   24.959   3.9007   41.597   4.1630   49.382   3.9495 -7.784512 5.738422 
1 1 1    2   45   13 o   43.109   3.3071   18.540   2.7906   15.938   3.5300   22.875   4.5565   39.282   4.4932   46.937   4.8538 -7.654484 6.614284 
1 1 1    2   45   14 o   50.588   2.7057   26.076   2.7182   25.245   3.6113   27.162   4.1288   49.721   3.6316   51.456   4.0119 -1.735878 5.411481 
1 1 1    2   45   15 o   65.159   2.3172   43.410   2.9972   45.562   4.0651   40.847   4.4365   67.016   3.0329   63.302   3.5043 3.713882 4.634497 
1 1 1    2   45   16 o   78.132   2.0908   61.974   3.2619   61.512   4.7399   62.390   4.4959   77.821   3.0454   78.444   2.8657 -0.6233063 4.181654 
1 1 1    2   45   17 o   42.100   4.0806   18.527   3.2264   19.774   5.6863   17.935   3.9181   42.715   6.6561   41.485   4.7224 1.230885 8.161118 
1 1 1    2   45   18 o   27.626   5.6788   8.7651   3.1787   9.2292   5.6389   8.5490   3.8484   27.887   8.9422   27.365   7.0024 0.5216866 11.35769 
1 1 1    2   45   19 o   29.994   5.5601   10.687   3.2358   10.044   5.7980   10.978   3.8997   28.754   9.0505   31.235   6.4614 -2.481039 11.12029 
1 1 1    2   45   20 o   15.344   4.7021  -2.7612   3.2743 -13.0647   5.3895   3.2670   4.1224   11.433   5.7089   19.256   7.4732 -7.823891 9.404282 
1 1 1    2   45   21 o   29.444   5.6222   9.8291   3.1833   11.843   5.8220   8.9705   3.8019   30.981   8.9149   27.907   6.8527 3.073824 11.24435 
1 1 1    2   45   22 f   49.087   3.8227   26.342   3.3836   24.861   6.1765   26.977   4.0445   47.280   6.5318   50.894   3.9734 -3.614513 7.645419 
1 1 1    2   45   23 o   17.075   5.1977   0.5700   3.2378   2.8959   4.8910  -1.2444   4.3198   19.313   7.9203   14.837   6.7330 4.476865 10.39538 
1 1 1    2   45   24 o   63.265   3.5027   42.526   4.3925   47.867   6.7871   38.676   5.7620   66.494   5.1036   60.036   4.7988 6.458141 7.005336 
1 1 1    2   45   25 o   27.054   7.3980   9.8360   5.7290   7.8377   7.9416   12.004   8.2726   25.200   10.179   28.908   10.738 -3.708044 14.79598 
1 1 1    2   45   26 o   63.059   7.5483   0.0000   0.0000  ?   ?    47.439   9.5199  ?   ?    63.059   7.5483      ?      ? 
1 1 1    2   45   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   45   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   45   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   46    0 o   27.617   6.3081   10.526   3.6897   16.357   5.2027   4.6252   5.2334   37.683   7.8243   17.550   9.8969 0.000000 0.000000 
1 1 1    2   46    1 o   39.068   3.6633   16.143   2.7938   13.854   4.2336   17.909   3.7185   36.382   5.8182   41.753   4.4529 -5.371189 7.326642 
1 1 1    2   46    2 o   72.875   2.3970   52.442   3.3491   59.188   5.7421   48.965   4.1229   76.194   3.7681   69.556   2.9638 6.637932 4.793993 
1 1 1    2   46    3 o   22.175   5.5353   3.8437   2.9317   8.0934   5.3339   2.0041   3.5093   27.058   8.6990   17.293   6.8473 9.764830 11.07060 
1 1 1    2   46    4 o   90.220   1.8079   82.131   3.2605   78.645   4.5871   85.691   4.6354   88.272   2.5983   92.168   2.5146 -3.896133 3.615885 
1 1 1    2   46    5 o   56.667   2.4619   32.729   2.7826   35.197   3.9153   30.211   3.9552   58.871   3.3253   54.463   3.6312 4.408806 4.923736 
1 1 1    2   46    6 o   57.951   2.8442   34.407   3.2928   35.982   4.6352   32.802   4.6786   59.329   3.9064   56.573   4.1350 2.755955 5.688426 
1 1 1    2   46    7 o   94.109   1.7611   89.422   3.3126   89.879   4.6094   88.934   4.7638   94.374   2.4421   93.843   2.5382 0.5314636 3.522265 
1 1 1    2   46    8 o  109.493   1.6433  120.932   3.5985  121.071   5.0784  120.790   5.0998  109.560   2.3177  109.427   2.3302 0.1322632 3.286575 
1 1 1    2   46    9 o   42.169   3.4553   18.698   2.8544   19.818   3.7564   17.169   4.3909   43.865   4.2818   40.473   5.4244 3.391712 6.910678 
1 1 1    2   46   10 o  121.406   1.6038  148.548   3.8931  143.596   5.4512  153.703   5.5618  119.335   2.2840  123.478   2.2522 -4.142326 3.207623 
1 1 1    2   46   11 o   83.385   2.0198   70.541   3.3613   65.742   4.7745   75.256   4.7330   80.528   2.9645   86.242   2.7440 -5.714241 4.039592 
1 1 1    2   46   12 o   63.113   2.5647   41.449   3.1657   45.676   4.2116   35.958   4.7996   67.048   3.1408   59.178   4.0553 7.869919 5.129303 
1 1 1    2   46   13 o   73.391   2.2295   54.649   3.2376   53.737   4.2629   55.891   4.9769   72.756   2.9295   74.025   3.3617 -1.269196 4.459032 
1 1 1    2   46   14 o   30.890   4.3064   10.288   2.5990   7.6310   3.5140   13.496   3.8615   26.033   6.7088   35.746   5.4013 -9.712847 8.612886 
1 1 1    2   46   15 f   34.446   6.0125   12.179   3.4398   17.964   7.8918   10.822   3.8219   37.742   10.209   31.150   6.3548 6.591829 12.02497 
1 1 1    2   46   16 o   27.670   5.0956   9.5798   3.1571   3.6857   5.4599   12.540   3.8695   21.125   8.4784   34.215   5.6547 -13.09008 10.19114 
1 1 1    2   46   17 o   54.966   4.5466   31.843   3.7969   35.023   9.0868   31.170   4.1793   55.012   8.2590   54.921   3.8048 0.9084702E-01 9.093259 
1 1 1    2   46   18 o   20.972   5.3045   4.4425   3.1562  -0.7983   5.4340   7.1106   3.8773   17.152   7.6778   24.791   7.3213 -7.638981 10.60893 
1 1 1    2   46   19 o   50.090   3.9405   24.854   3.7565   39.347   6.3210   16.940   4.6708   60.709   5.2060   39.472   5.9166 21.23700 7.880926 
1 1 1    2   46   20 o   53.985   3.3854   28.914   3.4234   37.055   6.2854   25.480   4.0821   58.627   5.3605   49.344   4.1364 9.282944 6.770861 
1 1 1    2   46   21 o   27.448   4.5444   4.4071   3.1197   19.969   5.7043  -2.2335   3.7263   41.897   6.8075   12.998   6.0220 28.89912 9.088777 
1 1 1    2   46   22 o   33.231   5.3882   13.136   3.2852   13.739   6.1940   12.900   3.8752   32.261   9.1672   34.202   5.6652 -1.940754 10.77645 
1 1 1    2   46   23 o   20.212   6.2558   2.2224   4.6345   2.2086   5.6924   2.2495   7.9815   19.214   8.2471   21.210   9.4090 -1.996153 12.51169 
1 1 1    2   46   24 o   37.835   7.1702   20.619   6.0630   11.786   8.6435   29.176   8.5070   28.478   10.877   47.191   9.3457 -18.71360 14.34032 
1 1 1    2   46   25 o   30.193   10.728   0.0000   0.0000  ?   ?    13.646   8.1609  ?   ?    30.193   10.728      ?      ? 
1 1 1    2   46   26 o   16.433   7.9377   0.0000   0.0000  ?   ?   -7.1154   7.8839  ?   ?    16.433   7.9377      ?      ? 
1 1 1    2   46   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   47    0 o   30.749   6.1140   14.797   4.2049   3.1840   7.3340   20.484   5.1321   17.236   10.752   44.261   5.8237 0.000000 0.000000 
1 1 1    2   47    1 o  103.124   1.7463  107.532   3.5962  113.018   5.0481  101.879   5.1242  105.831   2.3850  100.416   2.5515 5.415527 3.492598 
1 1 1    2   47    2 o   21.183   5.0372   4.6816   2.5320   5.1687   3.5339   4.1678   3.6295   21.956   7.0829   20.410   7.1641 1.546291 10.07430 
1 1 1    2   47    3 o   59.073   2.4475   35.573   2.8889   35.087   4.1593   36.027   4.0156   58.655   3.5455   59.490   3.3750 -0.8350067 4.895049 
1 1 1    2   47    4 o   23.910   5.1348   6.5224   3.0144   1.0677   5.1336   9.3930   3.7240   18.655   7.9132   29.165   6.5458 -10.51047 10.26969 
1 1 1    2   47    5 o   63.229   2.7103   40.988   3.2808   40.604   5.4784   41.203   4.0966   62.786   4.3628   63.672   3.2169 -0.8859749 5.420547 
1 1 1    2   47    6 o   61.776   2.3459   38.949   2.8817   34.039   4.0588   43.940   4.0920   57.774   3.5127   65.779   3.1104 -8.004837 4.691885 
1 1 1    2   47    7 o   51.618   2.8566   26.418   2.8945   22.433   3.6897   32.796   4.6673   46.763   3.9451   56.473   4.1323 -9.710316 5.713120 
1 1 1    2   47    8 o   62.831   2.5178   40.857   3.1036   43.514   4.0998   37.291   4.7498   65.407   3.1341   60.255   3.9414 5.152328 5.035588 
1 1 1    2   47    9 f   48.292   2.6856   23.942   2.5929   23.895   3.6164   23.991   3.7196   48.261   3.7467   48.324   3.8486 -0.6317902E-01 5.371164 
1 1 1    2   47   10 o   47.936   2.7751   23.623   2.6577   22.609   3.6569   24.759   3.8693   46.856   3.9023   49.017   3.9469 -2.160816 5.550298 
1 1 1    2   47   11 o   15.653   4.8697  -0.4124   2.9632  -1.2636   4.1131   0.5061   4.2726   14.739   6.6357   16.567   7.1289 -1.827221 9.739324 
1 1 1    2   47   12 o   39.377   3.2605   15.783   2.5324   13.353   3.2781   19.379   3.9881   35.730   4.5873   43.024   4.6347 -7.293880 6.521019 
1 1 1    2   47   13 o   24.459   6.2527   6.3306   3.4040   6.6973   7.7395   6.2427   3.7902   25.514   10.148   23.404   7.3078 2.110783 12.50531 
1 1 1    2   47   14 o   18.363   5.4333   0.8948   3.0880   4.7554   5.7778  -0.6490   3.6537   22.410   8.8135   14.316   6.3565 8.093431 10.86663 
1 1 1    2   47   15 o   82.588   2.6233   70.624   4.0037   69.826   7.1530   70.988   4.8314   81.740   4.3755   83.435   2.8953 -1.694771 5.246661 
1 1 1    2   47   16 o   46.896   3.9442   24.562   3.5078   19.902   5.5520   27.658   4.5255   42.420   6.5441   51.372   4.4047 -8.952408 7.888381 
1 1 1    2   47   17 f   61.219   3.2879   40.794   3.6529   36.531   6.5176   42.747   4.4108   58.055   5.6133   64.383   3.4254 -6.327938 6.575894 
1 1 1    2   47   18 o   20.677   5.5897   2.9744   3.3957   8.2079   5.4196  -0.4081   4.3570   25.785   8.7766   15.569   6.9245 10.21572 11.17935 
1 1 1    2   47   19 o   27.946   5.7392   9.1390   3.1752   11.606   5.8616   8.1144   3.7775   29.841   9.0422   26.050   7.0703 3.791529 11.47833 
1 1 1    2   47   20 o   39.403   3.8571   16.652   2.9681   18.836   4.8430   15.338   3.7561   41.139   5.8862   37.667   4.9860 3.471802 7.714131 
1 1 1    2   47   21 o   29.235   7.0582   12.203   5.0581   13.591   6.1751   9.3742   8.8177   31.926   9.1794   26.545   10.724 5.380970 14.11640 
1 1 1    2   47   22 o   60.902   4.7575   43.679   5.5353   47.194   7.1230   38.320   8.7948   65.475   5.4394   56.328   7.8068 9.146904 9.514899 
1 1 1    2   47   23 o   19.000   6.2941  -3.8987   5.9123   3.1442   9.2731  -8.7228   7.6745   22.332   10.012   15.667   7.6298 6.665289 12.58812 
1 1 1    2   47   24 o   24.829   10.158   0.0000   0.0000  ?   ?    7.7887   8.0267  ?   ?    24.829   10.158      ?      ? 
1 1 1    2   47   25 o   22.545   9.9698   0.0000   0.0000  ?   ?    5.0544   8.8666  ?   ?    22.545   9.9698      ?      ? 
1 1 1    2   48    0 o   53.908   3.6788   30.631   3.8852   30.433   5.7131   30.802   5.2991   53.619   5.4281   54.197   4.9670 0.000000 0.000000 
1 1 1    2   48    1 o   36.937   3.4151   14.272   2.5206   14.334   3.6449   14.215   3.4894   36.980   4.9282   36.893   4.7290 0.8721161E-01 6.830151 
1 1 1    2   48    2 o   71.636   2.2006   52.331   3.1432   52.574   4.2877   52.049   4.6213   71.871   2.9829   71.401   3.2361 0.4697342 4.401154 
1 1 1    2   48    3 o   62.406   2.3281   39.831   2.9025   37.790   4.1108   41.860   4.0987   60.773   3.3821   64.038   3.2002 -3.265148 4.656176 
1 1 1    2   48    4 o   82.716   2.0822   69.896   3.4070   67.817   5.1713   71.490   4.5287   81.509   3.1722   83.923   2.6981 -2.414467 4.164490 
1 1 1    2   48    5 o   30.204   4.8268   10.303   2.8252   10.656   4.3445   10.045   3.7190   30.469   7.2289   29.940   6.3980 0.5285759 9.653534 
1 1 1    2   48    6 o   25.638   5.0023   7.6858   2.7019   5.8044   4.1296   9.0941   3.5728   22.855   7.6611   28.422   6.4342 -5.567699 10.00458 
1 1 1    2   48    7 o   46.753   3.3575   22.929   3.1256   25.848   4.5034   20.216   4.3416   49.722   4.5286   43.783   4.9580 5.938602 6.714944 
1 1 1    2   48    8 o   55.643   2.7483   32.228   3.0230   33.632   4.0405   30.444   4.5562   57.189   3.5326   54.098   4.2110 3.091015 5.496550 
1 1 1    2   48    9 o   75.602   2.1531   58.693   3.2295   61.427   4.3678   55.395   4.7966   77.672   2.8117   73.533   3.2616 4.138977 4.306242 
1 1 1    2   48   10 o   47.155   3.1501   23.597   2.9148   20.945   4.4012   25.668   3.8902   44.521   4.9429   49.790   3.9066 -5.268520 6.300290 
1 1 1    2   48   11 o   19.583   5.4449   2.4909   3.0192   5.9412   5.2629   0.7982   3.6861   23.386   8.5844   15.781   6.7003 7.605374 10.88972 
1 1 1    2   48   12 o   55.897   4.6743   33.137   3.8558   36.676   9.5489   32.448   4.2146   55.789   8.5580   56.005   3.7627 -0.2161751 9.348662 
1 1 1    2   48   13 o   32.561   5.1850   14.118   3.2360   7.4901   6.0079   16.826   3.8408   25.273   9.1821   39.849   4.8192 -14.57565 10.36995 
1 1 1    2   48   14 o   37.438   4.8017   15.384   3.2248   17.530   5.9593   14.496   3.8347   38.141   8.0612   36.734   5.2196 1.406979 9.603457 
1 1 1    2   48   15 o   15.884   5.1720  -1.0238   3.3105  -6.4261   7.5748   0.2517   3.6807   16.741   8.0115   15.027   6.5432 1.713372 10.34400 
1 1 1    2   48   16 o   44.944   3.8368   19.723   3.2052   28.963   6.0630   16.139   3.7759   51.110   5.9314   38.778   4.8686 12.33147 7.673608 
1 1 1    2   48   17 o   18.113   5.4353   1.9114   3.3155   2.3192   5.5258   1.6819   4.1444   19.192   8.1778   17.034   7.1620 2.157824 10.87058 
1 1 1    2   48   18 o   18.208   5.1312   2.4344   3.1672  -4.1186   5.8075   5.2086   3.7786   15.235   7.1909   21.181   7.3216 -5.946546 10.26230 
1 1 1    2   48   19 o   39.447   5.6746   19.176   4.3994   24.886   6.3897   14.030   6.0661   46.314   6.8982   32.579   9.0121 13.73568 11.34919 
1 1 1    2   48   20 o   20.600   6.3052   2.6664   4.5645   1.4113   5.6450   5.0370   7.7581   18.435   8.0644   22.765   9.6947 -4.330273 12.61040 
1 1 1    2   48   21 o   30.319   6.2681   12.762   4.9507   20.088   6.4960   2.6129   7.6464   39.664   8.4408   20.974   9.2687 18.69072 12.53624 
1 1 1    2   48   22 o   25.965   6.9165   6.1484   5.6311   18.076   8.6121  -2.7589   7.4424   34.206   11.059   17.725   8.3093 16.48082 13.83302 
1 1 1    2   48   23 o   24.859   10.437   0.0000   0.0000  ?   ?    8.9351   8.7795  ?   ?    24.859   10.437      ?      ? 
1 1 1    2   49    0 o   20.336   6.9600   6.2882   3.3977   9.3984   5.2491   4.0454   4.4574   24.572   10.522   16.100   9.1137 0.000000 0.000000 
1 1 1    2   49    1 f   29.647   4.3002   9.8385   2.5212   13.923   3.6304   6.0335   3.5041   36.271   5.0046   23.023   6.9943 13.24799 8.600353 
1 1 1    2   49    2 o   66.785   2.2489   45.669   3.0015   46.070   4.1754   45.239   4.3177   67.122   3.1103   66.447   3.2490 0.6744995 4.497767 
1 1 1    2   49    3 o   76.133   2.3781   59.488   3.6204   57.914   5.0884   61.102   5.1521   75.099   3.3878   77.168   3.3383 -2.068611 4.756164 
1 1 1    2   49    4 o   79.850   2.1154   65.105   3.3591   65.122   4.5181   65.084   5.0227   79.950   2.8256   79.749   3.1490 0.2013550 4.230898 
1 1 1    2   49    5 o   46.720   2.8548   22.597   2.6619   21.495   3.6240   23.888   3.9228   45.511   3.9814   47.928   4.0923 -2.417297 5.709529 
1 1 1    2   49    6 o   41.122   3.9958   18.294   3.2660   20.218   4.5820   16.307   4.6566   43.525   5.2636   38.720   6.0133 4.805546 7.991529 
1 1 1    2   49    7 o   17.751   5.0874   1.4855   2.8525   4.5046   4.5159  -0.5187   3.6794   21.069   7.9123   14.433   6.3972 6.636500 10.17487 
1 1 1    2   49    8 o   63.940   3.0868   42.445   3.7882   44.490   6.3662   41.324   4.7134   64.717   4.9184   63.163   3.7312 1.554417 6.173543 
1 1 1    2   49    9 o   15.293   4.9693  -1.8772   3.3601  -2.8032   5.6441  -1.3688   4.1820   16.005   7.4137   14.581   6.6191 1.424245 9.938522 
1 1 1    2   49   10 o   80.507   2.7846   67.416   4.3734   68.515   7.0141   66.717   5.5939   80.679   4.3470   80.336   3.4815 0.3425980 5.569298 
1 1 1    2   49   11 o   37.364   5.9372   12.513   3.2730   26.412   8.9180   10.349   3.5185   44.523   10.225   30.205   6.0379 14.31833 11.87440 
1 1 1    2   49   12 o   72.744   2.7893   56.314   3.7655   52.831   6.5660   58.020   4.5964   70.383   4.6645   75.104   3.0600 -4.721062 5.578602 
1 1 1    2   49   13 o   45.110   4.3078   24.435   3.3155   18.613   5.7905   27.274   4.0439   39.258   7.6477   50.962   3.9676 -11.70361 8.615681 
1 1 1    2   49   14 o   15.562   5.1654  -1.7784   3.2518  -3.4001   7.5941  -1.4143   3.5984   17.829   8.3646   13.295   6.0630 4.534217 10.33087 
1 1 1    2   49   15 o   16.875   5.0022   1.4180   3.0116  -3.1033   5.3361   3.5312   3.6481   15.079   7.0631   18.671   7.0851 -3.591758 10.00432 
1 1 1    2   49   16 o   40.624   4.8528   19.413   3.5840   18.730   6.1583   19.763   4.4073   38.672   8.2104   42.577   5.1757 -3.905624 9.705555 
1 1 1    2   49   17 o   25.384   6.3621   8.3834   4.1162   9.8771   5.5659   6.5803   6.1153   27.348   8.8942   23.420   9.0994 3.928236 12.72429 
1 1 1    2   49   18 o   64.534   3.6950   45.446   4.7343   53.222   6.9279   38.634   6.4846   69.982   4.9498   59.087   5.4874 10.89476 7.389957 
1 1 1    2   49   19 o   33.577   6.8926   15.055   4.7923   12.374   6.0411   19.608   7.8710   30.163   9.1876   36.991   10.277 -6.828350 13.78524 
1 1 1    2   49   20 o   59.359   4.9676   42.450   5.5063   43.986   6.8348   39.610   9.2944   62.820   5.4400   55.899   8.3136 6.921432 9.935291 
1 1 1    2   49   21 o   21.432   6.7225   4.6321   5.7527   5.7464   7.9963   3.4365   8.2824   22.081   9.6293   20.784   9.3833 1.297371 13.44508 
1 1 1    2   50    0 o   83.794   2.7471   71.927   4.5744   77.884   6.6714   66.642   6.2844   87.101   3.8459   80.488   3.9238 0.000000 0.000000 
1 1 1    2   50    1 o   64.879   2.2097   43.305   2.8606   44.002   3.9339   42.523   4.1672   65.501   3.0029   64.258   3.2426 1.243767 4.419458 
1 1 1    2   50    2 o   91.461   1.9809   85.444   3.6062   86.374   5.3802   84.685   4.8594   91.819   2.9298   91.103   2.6670 0.7153702 3.961857 
1 1 1    2   50    3 o   64.163   2.3001   42.547   2.9425   45.156   4.0997   39.774   4.2259   66.289   3.0923   62.036   3.4060 4.252968 4.600295 
1 1 1    2   50    4 o   71.566   2.1795   52.659   3.1166   55.485   4.4236   49.874   4.3917   73.519   3.0085   69.613   3.1543 3.905769 4.358994 
1 1 1    2   50    5 o   94.164   2.2880   91.668   4.0459   92.132   4.9507   90.733   7.0206   95.027   2.6049   93.302   3.7623 1.725494 4.576061 
1 1 1    2   50    6 o   60.888   2.8752   38.710   3.4835   44.545   5.1275   33.708   4.7474   65.220   3.9309   56.557   4.1970 8.663750 5.750365 
1 1 1    2   50    7 o   85.463   2.2665   75.176   3.8676   81.355   5.6270   69.644   5.3246   88.813   3.1679   82.114   3.2422 6.699699 4.532958 
1 1 1    2   50    8 o   29.694   5.1481   10.694   3.1117   7.5546   4.3585   13.958   4.4439   24.786   7.8530   34.603   6.6589 -9.817207 10.29613 
1 1 1    2   50    9 f   60.337   2.8624   38.216   3.4482   35.830   4.7176   40.953   5.0525   58.325   4.0442   62.349   4.0518 -4.024017 5.724742 
1 1 1    2   50   10 o   18.572   5.9571  -0.4541   3.8660   4.0256   8.4892  -1.6262   4.3424   22.679   9.9056   14.464   6.6203 8.214849 11.91428 
1 1 1    2   50   11 o   42.329   4.3467   19.373   3.4024   22.391   6.2484   18.101   4.0565   43.753   7.1406   40.904   4.9585 2.848370 8.693387 
1 1 1    2   50   12 o   27.141   6.0927   8.5066   3.6464   13.887   6.2628   5.7474   4.4851   32.187   9.2411   22.095   7.9427 10.09208 12.18543 
1 1 1    2   50   13 o   16.243   5.3404  -2.0188   4.0363 -12.0551   8.7868   0.6654   4.5441   15.954   7.8585   16.532   7.2336 -0.5774441 10.68089 
1 1 1    2   50   14 o   23.271   5.1264   7.2280   2.8406   1.5099   6.0737   8.8289   3.2137   18.931   8.3225   27.611   5.9881 -8.680006 10.25287 
1 1 1    2   50   15 o   30.469   7.2115   13.606   5.1937   14.373   6.4669   12.214   8.7170   32.366   9.4225   28.571   10.920 3.795517 14.42308 
1 1 1    2   50   16 o   32.139   6.4331   13.965   4.3372   12.907   6.2300   14.961   6.0416   30.676   9.3275   33.601   8.8620 -2.925817 12.86613 
1 1 1    2   50   17 o   56.270   4.1555   35.839   4.6742   37.357   6.6747   34.377   6.5479   57.522   5.8018   55.018   5.9507 2.504890 8.310962 
1 1 1    2   50   18 o   63.467   4.9572   49.979   5.9166   53.368   7.4887   44.348   9.6516   68.647   5.4545   58.288   8.2792 10.35846 9.914495 
1 1 1    2   51    0 o   12.696   5.9079   0.4802   3.6764  -0.0609   5.1720   1.0327   5.2269   12.255   8.1627   13.137   8.5432 0.000000 0.000000 
1 1 1    2   51    1 o   19.185   5.1269   3.8181   2.6836   3.5328   4.1075   4.0306   3.5448   19.050   7.4460   19.320   7.0497 -0.2700958 10.25382 
1 1 1    2   51    2 o   16.384   4.6604   1.3449   2.5660   4.1730   3.5465  -1.7621   3.7173   19.530   7.0588   13.239   6.0869 6.291802 9.320724 
1 1 1    2   51    3 o   47.735   3.2196   24.003   3.0481   27.215   4.6959   21.665   4.0070   50.380   4.6605   45.089   4.4434 5.291195 6.439230 
1 1 1    2   51    4 o   17.731   5.2299   2.1393   3.0855   2.3061   4.2943   1.9614   4.4363   17.830   7.3806   17.633   7.4117 0.1963539 10.45982 
1 1 1    2   51    5 o   31.640   4.8332   11.990   3.0277   9.4262   4.4382   14.222   4.1409   27.520   7.7406   35.760   5.7899 -8.239138 9.666452 
1 1 1    2   51    6 o   16.197   4.9344   0.5777   2.9947  -1.4735   4.2874   2.5318   4.1848   14.460   6.6017   17.934   7.3356 -3.473413 9.868814 
1 1 1    2   51    7 o   22.552   5.6203   4.9453   3.4574   0.7544   4.5804   10.496   5.2712   16.667   7.2779   28.438   8.5664 -11.77106 11.24055 
1 1 1    2   51    8 o   20.302   5.7270   3.6768   3.7173   6.5213   5.0509   0.3154   5.4908   23.153   8.4184   17.450   7.7668 5.703009 11.45395 
1 1 1    2   51    9 o   21.112   5.0488   4.1446   3.0732   9.4530   4.2983  -1.4073   4.3957   27.578   7.5674   14.646   6.6856 12.93251 10.09766 
1 1 1    2   51   10 o   50.575   4.0952   29.208   4.0011   25.086   6.1758   32.190   5.2524   46.603   6.6260   54.547   4.8146 -7.944027 8.190437 
1 1 1    2   51   11 o   12.811   4.2832  -3.9758   3.0191  -9.9348   5.1904  -0.9286   3.7116   11.803   5.8499   13.819   6.2580 -2.016811 8.566415 
1 1 1    2   51   12 o   39.487   6.1201   17.925   4.0960   24.668   8.7890   16.054   4.6294   41.369   10.580   37.606   6.1552 3.763485 12.24026 
1 1 1    2   51   13 o   19.203   5.8642   2.3587   4.1200   2.9489   5.8463   1.7765   5.8070   19.685   8.4005   18.721   8.1845 0.9646816 11.72838 
1 1 1    2   51   14 o   37.275   7.0849   19.718   5.1686   18.304   6.2863   22.667   9.0804   37.014   8.6406   37.535   11.231 -0.5215187 14.16988 
1 1 1    2   51   15 o   33.930   8.7288   16.127   5.9562   16.127   5.9562  ?   ?    33.930   8.7288  ?   ?       ?      ? 
1 1 1    2   52    0 o   11.815   5.8318  -2.4999   4.1918  -2.6676   7.7090  -2.4295   4.9947   13.122   9.0998   10.507   7.2960 0.000000 0.000000 
1 1 1    2   52    1 o   22.395   5.2921   5.7853   2.7868   8.0044   4.3489   4.2393   3.6299   25.226   7.8182   19.565   7.1344 5.660498 10.58410 
1 1 1    2   52    2 o   18.202   5.0628   2.9821   2.7255   4.3384   4.0022   1.8092   3.7218   19.903   7.4538   16.501   6.8534 3.401663 10.12561 
1 1 1    2   52    3 o   39.225   3.8039   15.783   2.7965   23.934   4.7151   11.361   3.4734   46.864   5.0307   31.587   5.7071 15.27666 7.607831 
1 1 1    2   52    4 o   22.240   5.7849   5.1071   3.5056   2.0822   4.5777   9.3963   5.4511   17.806   7.5088   26.673   8.8021 -8.867125 11.56970 
1 1 1    2   52    5 o   60.356   2.9361   38.686   3.5415   39.932   4.9768   37.408   5.0406   61.425   4.0511   59.287   4.2510 2.138077 5.872180 
1 1 1    2   52    6 o   32.923   5.0723   13.161   3.2498   14.304   4.6148   12.037   4.5772   34.599   6.9135   31.248   7.4240 3.351402 10.14459 
1 1 1    2   52    7 o   93.284   2.5999   91.450   4.7482   90.567   7.4852   92.045   6.1422   92.440   4.0487   94.127   3.2627 -1.687729 5.199721 
1 1 1    2   52    8 o   26.471   5.4539   8.7543   3.2469   5.2758   4.4796   12.605   4.7129   21.187   7.8954   31.755   7.5260 -10.56852 10.90772 
1 1 1    2   52    9 o   54.897   3.6028   32.865   3.8977   30.789   5.0409   35.951   6.1465   53.117   4.7451   56.676   5.4225 -3.559376 7.205504 
1 1 1    2   52   10 o   18.459   5.7244   1.8539   4.0550   3.9945   6.0404   0.0979   5.4711   20.169   8.5708   16.748   7.5904 3.420521 11.44871 
1 1 1    2   52   11 o   25.703   7.1545   8.9253   5.0720   17.561   9.2478   5.2102   6.0657   30.558   11.353   20.849   8.7097 9.709665 14.30898 
1 1 1    2   53    0 o   12.718   6.1324  -0.4566   4.3779  -0.2249   5.3536  -0.9242   7.6059   11.985   8.0705   13.451   9.2354 0.000000 0.000000 
1 1 1    2   53    1 o   28.590   5.1424   11.360   3.5259   16.646   4.6295   4.0591   5.4410   37.534   6.1671   19.647   8.2308 17.88718 10.28489 
1 1 1    2   53    2 o   18.086   5.6281   2.2895   3.7470   3.1422   4.3349  -0.2302   7.4516   18.009   7.4328   18.162   8.4533 -0.1530609 11.25630 
1 1 1    3    0    1 o  148.210   1.5148  221.228   4.2763  224.581   5.3183  215.096   7.1926  149.826   1.7754  146.595   2.4548 0.000000 0.000000 
1 1 1    3    0    2 o  397.833   2.7767  1583.28   22.086  1596.01   31.483  1570.93   30.992  399.408   3.9420  396.258   3.9115 0.000000 0.000000 
1 1 1    3    0    3 o   72.993   1.2952   52.281   1.7936   56.854   3.1174   50.018   2.1929   75.314   2.0731   70.671   1.5532 0.000000 0.000000 
1 1 1    3    0    4 o  110.791   1.1323  122.799   2.5075  120.619   3.5154  125.056   3.5775  109.790   1.6017  111.793   1.6008 0.000000 0.000000 
1 1 1    3    0    5 o  531.465   4.5054  2813.18   44.829  2865.64   79.037  2788.30   54.431  535.027   7.3895  527.903   5.1565 0.000000 0.000000 
1 1 1    3    0    6 o   25.973   2.5083   7.0423   1.2006   5.4377   1.6212   8.9909   1.7866   22.439   3.9538   29.508   3.0876 0.000000 0.000000 
1 1 1    3    0    7 o  488.861   3.3892  2391.08   33.130  2392.06   46.845  2390.10   46.861  488.961   4.7913  488.760   4.7949 0.000000 0.000000 
1 1 1    3    0    8 o  620.750   6.0411  3857.51   74.949  3910.30  107.465  3807.52  104.583  624.880   8.6025  616.620   8.4839 0.000000 0.000000 
1 1 1    3    0    9 o  105.830   1.2064  112.128   2.5500  113.022   3.5442  111.168   3.6716  106.270   1.6685  105.391   1.7430 0.000000 0.000000 
1 1 1    3    0   10 o  202.933   1.6137  411.997   6.5474  415.594   9.2920  408.450   9.2272  203.813   2.2802  202.053   2.2840 0.000000 0.000000 
1 1 1    3    0   11 o   13.402   5.0729   1.5862   1.8206   0.2817   2.1658   4.7284   3.3614   8.8750   5.6662   17.929   8.4162 0.000000 0.000000 
1 1 1    3    0   12 o  180.374   1.5319  325.505   5.5235  324.425   7.7381  326.627   7.8869  180.069   2.1493  180.678   2.1833 0.000000 0.000000 
1 1 1    3    0   13 o  238.271   1.8477  568.009   8.8021  565.574   12.378  570.500   12.519  237.755   2.6039  238.787   2.6221 0.000000 0.000000 
1 1 1    3    0   14 o  408.549   3.5476  1672.35   27.348  1666.30   47.219  1675.41   33.547  407.922   5.7903  409.176   4.1003 0.000000 0.000000 
1 1 1    3    0   15 o  170.694   1.5498  291.504   5.2881  293.359   7.5484  289.716   7.4106  171.227   2.2050  170.161   2.1783 0.000000 0.000000 
1 1 1    3    0   16 o  172.755   1.9412  299.474   6.3358  296.341   10.887  301.079   7.7912  172.045   3.1663  173.466   2.2466 0.000000 0.000000 
1 1 1    3    0   17 o  493.739   3.4724  2436.21   34.248  2506.25   49.786  2373.29   47.185  500.465   4.9751  487.013   4.8454 0.000000 0.000000 
1 1 1    3    0   18 o  313.431   2.3536  982.857   14.750  983.958   20.869  981.758   20.849  313.606   3.3282  313.255   3.3287 0.000000 0.000000 
1 1 1    3    0   19 o   70.164   3.2398   49.550   4.5255   49.550   4.5255   49.550   4.5255   70.164   3.2398   70.164   3.2398 0.000000 0.000000 
1 1 1    3    0   20 o  221.169   2.3803  484.133   9.7920  504.307   17.565  475.036   11.795  224.444   3.9156  217.893   2.7075 0.000000 0.000000 
1 1 1    3    0   21 f  193.516   1.8772  374.335   7.2583  387.467   10.476  362.210   10.066  196.779   2.6629  190.254   2.6466 0.000000 0.000000 
1 1 1    3    0   22 o  125.889   2.4751  157.323   5.7661  154.801   6.9282  163.005   10.401  124.318   2.7896  127.461   4.0893 0.000000 0.000000 
1 1 1    3    0   23 o   21.817   7.2797   6.6340   4.0157   10.259   5.5683   2.7052   5.7968   27.308   10.699   16.325   9.8748 0.000000 0.000000 
1 1 1    3    0   24 o  377.920   2.8334  1429.06   21.410  1434.78   30.412  1423.44   30.147  378.669   4.0166  377.171   3.9974 0.000000 0.000000 
1 1 1    3    0   25 o  112.625   2.3256  127.172   5.2269  128.086   7.5019  126.310   7.2866  113.016   3.3253  112.234   3.2522 0.000000 0.000000 
1 1 1    3    0   26 o  330.754   3.1644  1088.79   19.625  1113.64   34.526  1076.92   23.852  333.465   5.1797  328.043   3.6366 0.000000 0.000000 
1 1 1    3    0   27 o   15.580   6.7126   0.8807   4.1491  -3.1306   5.7401   5.2696   6.0043   11.764   8.0620   19.396   10.735 0.000000 0.000000 
1 1 1    3    0   28 o  142.592   2.1428  203.654   6.1043  199.875   8.5978  207.494   8.6682  141.255   3.0465  143.929   3.0142 0.000000 0.000000 
1 1 1    3    0   29 o  368.141   3.4412  1359.39   23.876  1351.51   41.291  1363.35   29.265  367.240   5.6247  369.041   3.9660 0.000000 0.000000 
1 1 1    3    0   30 o   38.441   7.5823   17.545   4.7046   18.621   8.6346   17.091   5.6105   37.887   12.778   38.995   8.1661 0.000000 0.000000 
1 1 1    3    0   31 o  115.981   2.2478  134.877   5.2024  141.070   7.4122  128.865   7.3036  118.616   3.1293  113.347   3.2276 0.000000 0.000000 
1 1 1    3    0   32 o  137.921   2.6732  189.621   6.8043  187.664   8.1687  194.058   12.298  136.848   2.9877  138.993   4.4337 0.000000 0.000000 
1 1 1    3    0   33 o   62.526   3.3083   39.854   4.0819   39.169   5.9398   40.467   5.6189   61.966   4.8513   63.087   4.4993 0.000000 0.000000 
1 1 1    3    0   34 o   14.252   6.3151   0.6660   3.8009   3.3905   5.3375  -2.1372   5.4140   16.615   9.7403   11.890   8.0406 0.000000 0.000000 
1 1 1    3    0   35 o   25.578   7.9946   9.6748   4.3590   7.9497   7.1852   10.679   5.4834   23.106   12.047   28.050   10.513 0.000000 0.000000 
1 1 1    3    0   36 o   12.562   5.9282  -1.5393   3.9543  -3.4266   5.7449   0.1599   5.4511   11.564   7.9645   13.560   8.7829 0.000000 0.000000 
1 1 1    3    0   37 o   93.756   2.6295   87.614   4.8890   97.688   7.3731   79.708   6.5314   98.537   3.7532   88.976   3.6840 0.000000 0.000000 
1 1 1    3    0   38 o  109.904   2.4968  121.319   5.4672  122.249   7.9692  120.492   7.5144  110.289   3.6214  109.519   3.4381 0.000000 0.000000 
1 1 1    3    0   39 o  107.365   3.8217  116.743   8.1548  110.996   11.513  122.530   11.552  104.661   5.5329  110.069   5.2735 0.000000 0.000000 
1 1 1    3    0   40 o   22.512   8.1039   7.6414   4.5453   7.1407   6.5317   8.1115   6.3291   21.840   11.458   23.184   11.464 0.000000 0.000000 
1 1 1    3    0   41 o  105.312   3.2653  110.824   6.6173  107.491   8.2907  116.674   10.984  103.270   4.0274  107.355   5.1410 0.000000 0.000000 
1 1 1    3    0   42 o   11.278   5.5875  -5.4410   4.4209  -3.3977   6.2534  -7.4828   6.2508   12.178   8.3648   10.378   7.4101 0.000000 0.000000 
1 1 1    3    0   43 o   17.030   7.3017   2.9666   4.5283   4.3524   6.5920   1.7284   6.2311   18.435   10.817   15.626   9.8110 0.000000 0.000000 
1 1 1    3    0   44 o   23.050   7.8979   7.9474   4.5963   4.2759   6.8056   11.027   6.2326   18.449   10.916   27.651   11.417 0.000000 0.000000 
1 1 1    3    0   45 o   15.420   6.5085  -3.0579   4.4879   7.6897   6.3230 -13.9695   6.3711   22.230   11.367   8.6100   6.3423 0.000000 0.000000 
1 1 1    3    0   46 o   51.134   4.9454   28.240   4.6936   33.462   6.6546   23.071   6.6210   56.440   6.0162   45.827   7.8507 0.000000 0.000000 
1 1 1    3    0   47 o   26.416   6.7629   10.304   5.1795  -5.5664   9.0373   18.066   6.3206   13.999   9.7283   38.833   9.3971 0.000000 0.000000 
1 1 1    3    0   48 o   33.134   6.7908   14.868   4.5370   6.9379   6.4195   22.783   6.4131   20.831   11.236   45.436   7.6297 0.000000 0.000000 
1 1 1    3    0   49 o   13.826   6.4773  -1.7696   4.5972   3.1405   6.8915  -5.7063   6.1708   16.898   10.486   10.755   7.6074 0.000000 0.000000 
1 1 1    3    0   50 o   17.414   7.1286   1.5748   4.6549   9.5462   6.9018  -5.0769   6.3047   23.743   11.933   11.084   7.8018 0.000000 0.000000 
1 1 1    3    0   51 o   17.327   7.6057   3.7399   5.2127   0.4446   8.9376   5.4387   6.4172   16.180   10.766   18.474   10.746 0.000000 0.000000 
1 1 1    3    0   52 o   17.742   10.667   4.9108   6.6727   4.9108   6.6727   4.9108   6.6727   17.742   10.667   17.742   10.667 0.000000 0.000000 
1 1 1    3    0   53 o   35.114   10.037   21.034   6.8756   22.779   9.8604   19.383   9.5922   37.184   14.157   33.044   14.232 0.000000 0.000000 
1 1 1    3    0   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   55 o   16.708   11.117   2.9893   9.5324   2.9893   9.5324   2.9893   9.5324   16.708   11.117   16.708   11.117 0.000000 0.000000 
1 1 1    3    1    0 o  177.654   1.6235  310.649   4.9216  306.059   5.6237  325.666   10.172  174.921   1.6078  180.388   2.8211 0.000000 0.000000 
1 1 1    3    1    1 o  470.141   2.6565  2206.98   24.945  2137.59   34.212  2285.73   36.449  462.269   3.7004  478.013   3.8126 -15.74426 5.313092 
1 1 1    3    1    2 o  297.427   1.5030  884.641   8.9403  891.212   12.732  878.250   12.557  298.517   2.1326  296.338   2.1186 2.178497 3.006059 
1 1 1    3    1    3 o  366.241   1.8193  1340.69   13.320  1316.41   18.496  1366.84   19.197  362.799   2.5491  369.683   2.5964 -6.883179 3.638554 
1 1 1    3    1    4 o  306.733   1.6696  942.267   10.162  951.723   13.584  930.252   15.313  308.485   2.2018  304.982   2.5104 3.503876 3.339203 
1 1 1    3    1    5 o  626.706   3.5128  3929.36   44.029  3917.18   62.120  3941.66   62.415  625.730   4.9638  627.682   4.9719 -1.951782 7.025568 
1 1 1    3    1    6 o  634.464   3.0801  4026.85   39.084  4033.47   55.363  4020.28   55.183  634.984   4.3594  633.945   4.3524 1.038452 6.160148 
1 1 1    3    1    7 o  313.745   1.7160  984.203   10.656  982.585   14.084  986.369   16.295  313.446   2.2467  314.044   2.5944 -0.5977783 3.431986 
1 1 1    3    1    8 o  294.066   1.7333  864.866   10.194  863.271   14.381  866.476   14.452  293.794   2.4474  294.339   2.4550 -0.5447083 3.466502 
1 1 1    3    1    9 o  397.092   2.1347  1577.65   16.783  1574.44   25.603  1580.07   22.225  396.731   3.2267  397.454   2.7959 -0.7231750 4.269490 
1 1 1    3    1   10 o  206.350   1.1509  425.809   4.7495  429.460   6.7584  422.246   6.6761  207.224   1.6307  205.476   1.6245 1.747864 2.301815 
1 1 1    3    1   11 o  583.227   3.0772  3404.38   35.520  3405.16   54.296  3403.80   46.963  583.249   4.6546  583.205   4.0262 0.4412842E-01 6.154362 
1 1 1    3    1   12 o   85.359   1.0678   72.278   1.8025   69.156   2.3564   76.681   2.7983   83.156   1.4169   87.562   1.5979 -4.406265 2.135600 
1 1 1    3    1   13 o  290.273   1.5172  842.779   8.8081  842.335   12.452  843.224   12.462  290.196   2.1454  290.349   2.1460 -0.1531067 3.034437 
1 1 1    3    1   14 o   81.150   1.0593   65.810   1.7185   63.535   2.3944   68.228   2.4680   79.705   1.5020   82.596   1.4940 -2.890892 2.118528 
1 1 1    3    1   15 o  435.600   2.1770  1896.40   18.952  1854.29   26.212  1942.54   27.435  430.539   3.0441  440.662   3.1129 -10.12302 4.353909 
1 1 1    3    1   16 o  363.958   2.1441  1325.04   15.607  1323.46   22.076  1326.61   22.067  363.741   3.0346  364.175   3.0297 -0.4337158 4.288106 
1 1 1    3    1   17 o   89.646   1.3981   80.139   2.5030   75.683   3.4319   85.204   3.6584   86.991   1.9726   92.301   1.9818 -5.309898 2.796153 
1 1 1    3    1   18 o  374.266   1.9225  1401.01   14.391  1400.22   20.337  1401.79   20.366  374.161   2.7177  374.370   2.7200 -0.2095032 3.845062 
1 1 1    3    1   19 o  719.116   4.0539  5174.53   58.297  5227.56   83.274  5123.56   81.638  722.726   5.7611  715.506   5.7049 7.219910 8.107799 
1 1 1    3    1   20 o  113.056   1.3119  127.647   2.9641  134.750   4.2780  121.088   4.1108  116.077   1.8427  110.035   1.8679 6.041710 2.623888 
1 1 1    3    1   21 o  286.101   1.7280  818.246   9.7788  821.519   14.997  815.825   12.897  286.595   2.6165  285.607   2.2579 0.9883728 3.456032 
1 1 1    3    1   22 o  325.870   1.9172  1058.14   12.305  1084.82   19.257  1039.72   15.997  329.323   2.9237  322.417   2.4808 6.906677 3.834348 
1 1 1    3    1   23 o  147.982   1.5408  219.794   4.5165  224.987   6.0255  213.134   6.8231  149.986   2.0087  145.978   2.3370 4.007767 3.081654 
1 1 1    3    1   24 o  154.938   1.4444  240.030   4.4747  231.985   6.2774  248.341   6.3802  152.299   2.0609  157.577   2.0245 -5.277878 2.888888 
1 1 1    3    1   25 o  325.605   1.8054  1060.43   11.757  1055.39   16.550  1065.57   16.704  324.823   2.5476  326.386   2.5590 -1.563263 3.610861 
1 1 1    3    1   26 o  151.259   1.5846  228.156   4.7710  235.783   7.1508  222.036   6.4050  153.529   2.3288  148.989   2.1495 4.539520 3.169169 
1 1 1    3    1   27 o   90.795   1.9847   81.770   3.5750   77.261   4.7151   87.868   5.4830   87.878   2.6828   93.712   2.9255 -5.834312 3.969333 
1 1 1    3    1   28 o  226.767   1.6267  513.613   7.2967  509.002   9.6120  519.885   11.209  225.574   2.1306  227.960   2.4586 -2.386322 3.253338 
1 1 1    3    1   29 f  186.196   1.6769  346.869   6.2445  345.999   8.8516  347.731   8.8107  185.963   2.3799  186.428   2.3630 -0.4655609 3.353799 
1 1 1    3    1   30 o  230.453   1.8734  529.535   8.1227  537.235   14.181  525.774   9.9093  231.666   3.0606  229.240   2.1613 2.426376 3.746820 
1 1 1    3    1   31 o  137.088   1.8457  188.037   4.7569  188.211   8.2893  187.951   5.8086  137.117   3.0227  137.059   2.1190 0.5760193E-01 3.691452 
1 1 1    3    1   32 o  169.122   1.4571  285.957   4.9258  293.078   7.1154  279.404   6.8259  171.141   2.0788  167.103   2.0424 4.038315 2.914269 
1 1 1    3    1   33 o  186.490   1.4736  348.026   5.4962  347.910   7.7918  348.142   7.7541  186.459   2.0894  186.522   2.0786 -0.6285095E-01 2.947233 
1 1 1    3    1   34 o  193.357   1.5956  373.565   6.1110  369.585   8.0792  378.885   9.3425  192.167   2.1021  194.546   2.4011 -2.378540 3.191265 
1 1 1    3    1   35 o   74.780   2.2463   56.047   3.3404   55.907   4.9948   56.161   4.4929   74.687   3.3439   74.872   3.0004 -0.1858521 4.492644 
1 1 1    3    1   36 o   31.620   4.6869   10.529   2.8688   9.2934   4.1391   11.672   3.9797   29.736   7.0565   33.504   6.1705 -3.767683 9.373842 
1 1 1    3    1   37 o  158.982   1.6690  252.142   5.2352  247.393   6.8333  258.890   8.1458  157.194   2.1735  160.771   2.5333 -3.577133 3.337972 
1 1 1    3    1   38 o   54.346   3.4866   29.893   3.7612   25.789   5.3333   33.953   5.3050   50.589   5.2712   58.102   4.5652 -7.512791 6.973278 
1 1 1    3    1   39 o   57.978   3.1229   34.175   3.5534   31.857   5.4785   35.858   4.6687   56.224   4.8720   59.732   3.9080 -3.508148 6.245708 
1 1 1    3    1   40 o  124.209   1.8883  154.448   4.6352  155.873   7.1403  153.410   6.0937  124.681   2.8634  123.736   2.4624 0.9454422 3.776595 
1 1 1    3    1   41 o   83.133   2.4311   69.149   3.9844   67.698   5.1885   71.235   6.2203   82.107   3.1596   84.160   3.6956 -2.053093 4.862119 
1 1 1    3    1   42 o   27.500   5.4880   7.8695   3.2735   10.778   4.6420   4.9920   4.6169   31.821   7.4229   23.179   8.0854 8.642395 10.97602 
1 1 1    3    1   43 o   80.329   2.5105   64.176   3.9750   69.306   6.2650   60.720   5.1427   82.951   3.7763   77.708   3.3090 5.243706 5.020970 
1 1 1    3    1   44 o   51.524   3.5122   27.226   3.5732   29.348   4.8146   24.624   5.3312   53.854   4.4701   49.193   5.4186 4.660648 7.024472 
1 1 1    3    1   45 o   25.777   5.8186   6.9970   3.4325   8.2271   4.5465   5.3664   5.2346   27.599   7.8575   23.954   8.5838 3.644964 11.63711 
1 1 1    3    1   46 o   50.436   3.4832   25.687   3.4671   28.127   5.4488   24.027   4.4943   52.355   5.2038   48.518   4.6316 3.836666 6.966423 
1 1 1    3    1   47 o   26.779   5.7671   7.2751   3.3976   10.980   5.4099   4.8619   4.3661   31.288   8.4475   22.270   7.8534 9.017967 11.53417 
1 1 1    3    1   48 o   36.294   5.0090   14.598   3.4710   13.022   5.4861   15.650   4.4821   33.923   8.1713   38.666   5.7959 -4.743530 10.01808 
1 1 1    3    1   49 o   57.648   3.3344   34.678   3.8077   37.488   5.1946   31.415   5.5979   60.356   4.3033   54.940   5.0945 5.415432 6.668799 
1 1 1    3    1   50 o   14.035   4.6347  -3.7220   3.2279  -1.9192   4.6977  -5.3345   4.4429   15.318   6.9700   12.752   6.1106 2.566270 9.269372 
1 1 1    3    1   51 o   25.146   6.0921   7.1242   3.7787   9.6785   5.4906   4.8258   5.2084   28.246   8.7908   22.046   8.4365 6.199478 12.18410 
1 1 1    3    1   52 o   19.564   5.7733   1.5944   4.1263   5.8209   5.4941  -3.8744   6.2496   22.938   8.6976   16.190   7.5944 6.747177 11.54654 
1 1 1    3    1   53 o   31.957   9.8811   14.165   6.9522   14.165   6.9522  ?   ?    31.957   9.8811  ?   ?       ?      ? 
1 1 1    3    1   54 o   19.892   6.5557  -2.1891   6.4790  -6.8370   9.1525   2.4794   9.1728   17.873   8.6144   21.911   9.8845 -4.037605 13.11147 
1 1 1    3    1   55 o   25.028   10.637   0.0000   0.0000  ?   ?    9.5176   9.3056  ?   ?    25.028   10.637      ?      ? 
1 1 1    3    2    0 o  503.416   3.4789  2535.65   35.019  2527.26   49.395  2544.12   49.654  502.579   4.9152  504.253   4.9245 0.000000 0.000000 
1 1 1    3    2    1 o  340.475   1.8295  1162.54   12.394  1125.52   18.319  1193.79   16.831  335.460   2.7304  345.489   2.4358 -10.02905 3.658997 
1 1 1    3    2    2 f  145.707   0.9369  211.012   2.6931  219.989   4.2056  204.771   3.5064  148.317   1.4178  143.096   1.2252 5.221130 1.873813 
1 1 1    3    2    3 o  345.133   1.7234  1190.29   11.889  1164.33   16.461  1218.59   17.189  341.203   2.4121  349.062   2.4622 -7.858948 3.446831 
1 1 1    3    2    4 o  371.442   1.9889  1381.16   14.649  1389.66   19.515  1370.18   22.171  372.757   2.6177  370.128   2.9951 2.628662 3.977755 
1 1 1    3    2    5 o  308.745   1.6913  949.802   10.286  973.352   16.091  933.528   13.376  311.967   2.5789  305.523   2.1890 6.443420 3.382689 
1 1 1    3    2    6 o  169.057   1.0558  286.137   3.5438  288.528   4.7439  283.117   5.3306  169.858   1.3964  168.257   1.5841 1.601074 2.111688 
1 1 1    3    2    7 o  293.712   1.5011  862.349   8.8147  876.966   12.673  848.650   12.269  296.122   2.1398  291.303   2.1058 4.819550 3.002231 
1 1 1    3    2    8 o  265.730   1.5924  706.166   8.4625  702.119   11.889  710.323   12.048  264.959   2.2436  266.502   2.2604 -1.543304 3.184820 
1 1 1    3    2    9 o  192.023   1.0912  368.396   4.1882  358.778   5.8003  378.872   6.0539  189.408   1.5312  194.639   1.5552 -5.231567 2.182423 
1 1 1    3    2   10 o  274.490   1.7556  756.120   9.1106  745.964   15.642  761.334   11.208  273.079   2.8641  275.900   2.0311 -2.821411 3.511197 
1 1 1    3    2   11 o  115.374   1.0038  133.779   2.2892  128.561   3.4775  137.769   3.0412  113.379   1.5336  117.370   1.2955 -3.991814 2.007547 
1 1 1    3    2   12 o  181.455   1.0870  329.306   3.9447  326.806   5.5839  331.798   5.5734  180.767   1.5445  182.142   1.5300 -1.375610 2.174004 
1 1 1    3    2   13 o  189.927   1.2249  361.363   4.6106  365.256   6.1382  356.324   6.9840  191.104   1.6060  188.749   1.8501 2.355133 2.449886 
1 1 1    3    2   14 o  328.434   1.6913  1078.95   11.110  1076.26   15.681  1081.67   15.742  328.022   2.3902  328.845   2.3936 -0.8231201 3.382611 
1 1 1    3    2   15 o  137.931   1.0362  190.252   2.8583  192.415   4.0600  188.127   4.0246  138.708   1.4635  137.154   1.4672 1.554047 2.072307 
1 1 1    3    2   16 o  161.043   1.2839  258.249   4.1232  245.396   5.5773  273.740   6.1229  156.643   1.7803  165.442   1.8505 -8.798477 2.567806 
1 1 1    3    2   17 o  428.868   2.3310  1841.31   19.809  1850.94   26.324  1828.74   30.077  430.171   3.0598  427.566   3.5173 2.604401 4.661920 
1 1 1    3    2   18 o  235.019   1.6472  556.152   7.4069  565.565   9.2590  539.421   12.344  237.805   1.9468  232.234   2.6577 5.571136 3.294405 
1 1 1    3    2   19 o  769.438   4.0489  5923.44   61.645  5936.41   94.353  5913.78   81.427  770.128   6.1258  768.748   5.2961 1.380371 8.097777 
1 1 1    3    2   20 o  692.188   3.3891  4793.51   46.915  4829.52   66.864  4758.60   65.843  694.747   4.8121  689.630   4.7738 5.116638 6.778270 
1 1 1    3    2   21 o  161.450   1.5971  260.598   4.8319  260.983   8.4751  260.413   5.8814  161.535   2.6233  161.366   1.8224 0.1686859 3.194173 
1 1 1    3    2   22 o  341.681   1.9793  1167.89   13.389  1166.73   20.432  1168.76   17.726  341.526   2.9913  341.836   2.5927 -0.3097534 3.958575 
1 1 1    3    2   23 o  489.223   2.6743  2393.34   25.886  2386.46   34.170  2402.61   39.655  488.415   3.4981  490.031   4.0462 -1.616394 5.348660 
1 1 1    3    2   24 o   57.613   2.7594   33.185   3.1778   34.760   4.5586   31.696   4.4323   58.942   3.8670   56.285   3.9374 2.657593 5.518776 
1 1 1    3    2   25 o  257.605   1.7045  662.806   8.6839  657.420   11.435  670.144   13.347  256.375   2.2302  258.834   2.5783 -2.459656 3.408998 
1 1 1    3    2   26 o   69.674   2.4521   48.935   3.3804   45.783   5.0714   51.456   4.5346   67.635   3.7491   71.712   3.1617 -4.077026 4.904275 
1 1 1    3    2   27 o  303.132   1.8722  914.562   11.174  893.274   14.498  945.716   17.538  298.820   2.4258  307.443   2.8523 -8.623779 3.744322 
1 1 1    3    2   28 o  308.119   1.8957  946.171   11.521  928.247   15.027  971.738   17.947  304.604   2.4666  311.634   2.8794 -7.029175 3.791447 
1 1 1    3    2   29 o  116.867   1.6813  136.023   3.8870  140.779   5.9986  132.581   5.1034  118.616   2.5286  115.118   2.2166 3.497574 3.362591 
1 1 1    3    2   30 o  319.369   1.9599  1015.66   12.303  1048.12   19.413  993.868   15.906  323.590   2.9996  315.148   2.5235 8.441803 3.919877 
1 1 1    3    2   31 o  187.846   1.8177  351.648   6.3689  357.257   11.309  349.042   7.7073  188.913   2.9932  186.780   2.0632 2.133102 3.635379 
1 1 1    3    2   32 o   70.507   2.3050   49.702   3.2239   50.479   4.8986   49.108   4.2819   70.986   3.4504   70.029   3.0572 0.9576492 4.609946 
1 1 1    3    2   33 o   55.516   2.8659   30.742   3.1585   29.666   4.1878   32.161   4.8103   54.402   3.8489   56.630   4.2471 -2.227333 5.731708 
1 1 1    3    2   34 o   76.960   2.0489   59.395   3.1489   57.639   4.5369   61.028   4.3741   75.857   2.9904   78.063   2.8017 -2.206108 4.097803 
1 1 1    3    2   35 o   94.140   1.9505   88.800   3.6254   88.500   5.5868   89.018   4.7650   93.991   2.9720   94.289   2.5268 -0.2982330 3.900946 
1 1 1    3    2   36 o  119.773   1.9728  144.739   4.4976  147.178   5.5887  140.257   7.5770  121.247   2.3047  118.299   3.2025 2.948334 3.945544 
1 1 1    3    2   37 o   49.481   3.3191   24.414   3.2661   22.784   4.3457   26.529   4.9510   47.607   4.5642   51.356   4.8203 -3.749020 6.638299 
1 1 1    3    2   38 o   55.973   3.4162   31.680   3.7788   37.848   5.4063   25.789   5.2838   61.355   4.4057   50.591   5.2221 10.76364 6.832305 
1 1 1    3    2   39 o   35.782   4.7319   13.362   3.2664   17.995   4.7224   9.1127   4.5230   42.203   5.5949   29.361   7.6328 12.84201 9.463753 
1 1 1    3    2   40 o  122.389   2.2103  152.038   5.0055  145.546   8.8822  155.060   6.0593  120.376   3.6894  124.403   2.4354 -4.027168 4.420689 
1 1 1    3    2   41 o   39.374   4.2192   15.743   3.3190   14.845   4.6741   16.657   4.7136   38.226   6.1139   40.522   5.8161 -2.296288 8.438399 
1 1 1    3    2   42 o   59.469   3.2058   35.050   3.7743   31.241   4.9288   40.450   5.8689   55.646   4.4287   63.291   4.6365 -7.645187 6.411688 
1 1 1    3    2   43 o   79.152   2.4901   62.888   3.9223   64.577   5.8787   61.533   5.2658   80.086   3.6703   78.218   3.3661 1.867973 4.980106 
1 1 1    3    2   44 o   32.505   5.4899   11.420   3.5138   11.990   4.7466   10.729   5.2264   33.474   7.2926   31.536   8.2080 1.938047 10.97971 
1 1 1    3    2   45 o   24.140   5.8860   5.7696   3.4596   6.6289   4.5484   4.5900   5.3291   25.178   8.0269   23.102   8.6111 2.076324 11.77204 
1 1 1    3    2   46 o   19.204   5.6515   1.2875   3.6108   2.1062   5.0951   0.4616   5.1178   19.969   8.1188   18.440   7.8642 1.528534 11.30309 
1 1 1    3    2   47 o   90.905   2.1292   83.564   3.8683   82.596   5.5561   84.475   5.3891   90.373   3.0740   91.437   2.9469 -1.063728 4.258316 
1 1 1    3    2   48 o   28.101   5.8746   9.5063   3.6544   4.3458   6.8641   11.548   4.3171   23.820   9.5287   32.382   6.8737 -8.562105 11.74921 
1 1 1    3    2   49 o   14.253   4.6153  -5.1621   3.4224 -15.0368   5.5897   0.7597   4.3286   11.380   5.6933   17.126   7.2656 -5.746265 9.230542 
1 1 1    3    2   50 o   33.908   5.2015   13.752   3.4756   9.1486   5.3733   17.063   4.5573   27.824   8.7038   39.992   5.6978 -12.16821 10.40295 
1 1 1    3    2   51 o   24.731   6.0151   6.9649   3.7318   4.3634   5.4719   9.2272   5.1026   21.742   8.5687   27.720   8.4440 -5.977467 12.03015 
1 1 1    3    2   52 o   16.408   5.2826  -2.4341   3.9896   1.4118   5.4888  -6.7416   5.8089   18.630   8.0492   14.186   6.8435 4.444131 10.56516 
1 1 1    3    2   53 o   23.641   6.6870   6.0686   5.2745   9.8944   6.4416  -1.7154   9.1883   27.176   9.5436   20.107   9.3693 7.069201 13.37401 
1 1 1    3    2   54 f   16.987   5.7138  -5.0170   5.3814  -1.3344   6.6890 -11.7738   9.0606   17.723   8.1555   16.251   8.0049 1.472097 11.42762 
1 1 1    3    2   55 o   28.997   11.451   0.0000   0.0000  ?   ?    15.344   9.7899  ?   ?    28.997   11.451      ?      ? 
1 1 1    3    3    0 o  109.533   1.4018  122.608   2.8613  127.432   3.5058  112.983   4.9518  112.852   1.5539  106.214   2.3336 0.000000 0.000000 
1 1 1    3    3    1 f  751.955   3.9289  5647.25   58.332  5724.42   90.268  5591.92   76.434  756.320   5.9676  747.589   5.1120 8.730530 7.857788 
1 1 1    3    3    2 o  442.030   2.2504  1945.29   19.115  1986.59   31.961  1922.29   23.850  445.654   3.5859  438.406   2.7201 7.248260 4.500842 
1 1 1    3    3    3 o  231.983   1.4993  535.846   6.5175  531.515   7.9184  544.943   11.476  230.540   1.7174  233.426   2.4581 -2.886871 2.998634 
1 1 1    3    3    4 o  123.137   0.9654  152.228   2.2958  153.962   2.9012  149.322   3.7551  124.080   1.1691  122.195   1.5365 1.885231 1.930723 
1 1 1    3    3    5 o  490.628   2.7726  2407.83   27.206  2402.05   38.432  2413.64   38.519  490.037   3.9213  491.218   3.9208 -1.181244 5.545199 
1 1 1    3    3    6 o  342.884   1.7196  1175.62   11.791  1187.80   16.844  1163.91   16.511  344.625   2.4438  341.142   2.4200 3.483063 3.439209 
1 1 1    3    3    7 o  348.019   1.8810  1211.13   12.961  1212.93   19.789  1209.79   17.152  348.240   2.8413  347.797   2.4658 0.4429932 3.762100 
1 1 1    3    3    8 o  235.914   1.6051  556.320   7.4370  558.265   11.687  554.997   9.6408  236.257   2.4734  235.571   2.0463 0.6865997 3.210109 
1 1 1    3    3    9 o  316.756   1.9892  994.544   11.721  1028.19   21.008  979.335   14.124  320.596   3.2764  312.916   2.2568 7.679993 3.978452 
1 1 1    3    3   10 o  227.337   1.2373  516.795   5.6248  522.255   8.0332  511.543   7.8783  228.514   1.7577  226.159   1.7418 2.355423 2.474522 
1 1 1    3    3   11 o  285.129   1.6114  812.430   9.0707  817.901   14.021  808.491   11.895  285.949   2.4516  284.310   2.0920 1.638641 3.222868 
1 1 1    3    3   12 o  301.843   1.5647  911.256   9.4451  916.698   13.448  905.956   13.269  302.732   2.2210  300.954   2.2045 1.778412 3.129342 
1 1 1    3    3   13 o  168.115   1.0648  282.620   3.5795  284.813   5.1152  280.516   5.0107  168.754   1.5156  167.477   1.4959 1.277618 2.129525 
1 1 1    3    3   14 o  358.244   1.9771  1278.40   13.941  1254.15   18.091  1313.84   21.876  354.090   2.5546  362.398   3.0182 -8.308075 3.954201 
1 1 1    3    3   15 o  102.759   1.0484  105.489   2.1535  101.229   2.9920  110.070   3.1022  100.608   1.4869  104.910   1.4785 -4.301544 2.096875 
1 1 1    3    3   16 o  417.229   2.2677  1739.37   18.700  1754.10   28.795  1728.63   24.590  418.745   3.4383  415.714   2.9576 3.031097 4.535337 
1 1 1    3    3   17 o  753.167   3.9652  5664.28   58.923  5599.12   77.036  5756.15   91.472  748.008   5.1494  758.325   6.0312 -10.31689 7.930416 
1 1 1    3    3   18 o  140.382   1.3784  197.120   3.7135  197.200   4.6397  196.977   6.1945  140.423   1.6520  140.340   2.2070 0.8299255E-01 2.756804 
1 1 1    3    3   19 o  503.976   2.8981  2540.90   29.211  2549.51   41.483  2532.42   41.139  504.823   4.1087  503.129   4.0883 1.693878 5.796169 
1 1 1    3    3   20 o  254.277   1.5950  646.856   8.0251  645.238   12.269  648.066   10.610  253.997   2.4151  254.557   2.0839 -0.5607758 3.189945 
1 1 1    3    3   21 o  406.002   2.0924  1648.53   16.988  1664.82   24.243  1632.80   23.814  407.973   2.9711  404.031   2.9470 3.942169 4.184763 
1 1 1    3    3   22 o  404.953   2.2757  1638.26   18.197  1653.82   28.123  1627.05   23.866  406.595   3.4584  403.311   2.9588 3.283539 4.551337 
1 1 1    3    3   23 o  328.214   1.8070  1077.43   11.861  1083.18   16.861  1071.80   16.689  329.081   2.5618  327.348   2.5491 1.733673 3.613937 
1 1 1    3    3   24 o  292.280   2.1751  856.491   12.484  864.956   16.229  844.221   19.539  294.063   2.7595  290.498   3.3631 3.564728 4.350274 
1 1 1    3    3   25 o  100.815   1.8857  101.266   3.7773  105.058   5.7210   98.336   5.0293  102.480   2.7913   99.150   2.5362 3.329849 3.771430 
1 1 1    3    3   26 o  142.847   1.4952  204.106   4.2716  201.926   6.0320  206.299   6.0500  142.082   2.1227  143.612   2.1064 -1.530396 2.990431 
1 1 1    3    3   27 o  312.684   1.9104  977.870   11.821  976.020   15.620  980.352   18.086  312.349   2.5003  313.020   2.8890 -0.6708679 3.820705 
1 1 1    3    3   28 o  119.396   1.8117  142.626   4.3256  145.808   6.1326  139.475   6.1022  120.722   2.5400  118.071   2.5841 2.651688 3.623428 
1 1 1    3    3   29 o  170.487   1.5489  291.467   5.2299  285.777   7.9299  295.848   6.9575  169.006   2.3461  171.969   2.0229 -2.963531 3.097749 
1 1 1    3    3   30 o   62.956   2.6166   39.302   3.2433   41.851   5.1209   37.594   4.1909   64.637   3.9613   61.275   3.4198 3.361874 5.233195 
1 1 1    3    3   31 o  175.048   1.5746  305.707   5.4247  311.558   8.4993  301.684   7.0467  176.449   2.4084  173.648   2.0290 2.800980 3.149207 
1 1 1    3    3   32 o  121.726   1.5554  148.375   3.7839  145.139   5.4193  151.453   5.2857  120.428   2.2500  123.024   2.1483 -2.596016 3.110874 
1 1 1    3    3   33 o   94.564   1.7739   89.429   3.3529   91.897   4.8452   87.161   4.6446   95.814   2.5284   93.314   2.4887 2.500008 3.547736 
1 1 1    3    3   34 o  174.662   1.4657  305.024   5.1174  294.874   7.1083  315.945   7.3733  171.649   2.0706  177.676   2.0749 -6.026657 2.931330 
1 1 1    3    3   35 o   45.211   3.2905   20.525   2.9731   19.458   4.1683   21.629   4.2419   44.013   4.7353   46.409   4.5700 -2.396931 6.580934 
1 1 1    3    3   36 o  110.643   1.8363  122.391   4.0361  120.851   5.3871  124.362   6.0938  109.860   2.4518  111.426   2.7345 -1.566223 3.672678 
1 1 1    3    3   37 o   51.198   3.3261   26.797   3.3481   30.001   4.5328   22.950   4.9667   54.653   4.1469   47.743   5.2016 6.910858 6.652275 
1 1 1    3    3   38 o   55.109   3.1817   30.179   3.4780   33.355   5.3525   27.858   4.5757   57.578   4.6481   52.640   4.3462 4.938110 6.363483 
1 1 1    3    3   39 o   91.178   2.2346   83.125   4.0307   85.305   6.2081   81.537   5.2996   92.187   3.3671   90.168   2.9387 2.018181 4.469183 
1 1 1    3    3   40 o   31.098   5.2841   10.712   3.5720   3.9093   5.5395   15.553   4.6733   22.983   8.7280   39.213   5.9588 -16.23033 10.56812 
1 1 1    3    3   41 o   61.210   2.8501   37.793   3.4825   35.459   4.9560   40.069   4.8947   59.324   4.1770   63.095   3.8788 -3.770859 5.700249 
1 1 1    3    3   42 o  125.349   1.9426  158.154   4.8138  161.016   6.3753  154.358   7.3423  126.707   2.5157  123.991   2.9608 2.716599 3.885288 
1 1 1    3    3   43 o   42.509   4.2837   19.286   3.3622   12.503   4.7642   26.015   4.7454   34.296   7.1776   50.722   4.6779 -16.42626 8.567396 
1 1 1    3    3   44 o   64.015   2.7166   41.342   3.4776   42.357   4.9528   40.355   4.8841   64.793   3.8220   63.238   3.8617 1.555305 5.433277 
1 1 1    3    3   45 o   16.617   4.9585  -1.6440   3.1619   3.4308   4.5531  -6.3713   4.3944   20.816   7.9106   12.417   5.9808 8.399320 9.916988 
1 1 1    3    3   46 o   39.625   4.1050   16.558   3.1295   19.532   4.4183   13.564   4.4334   43.645   5.0616   35.605   6.4640 8.040012 8.209968 
1 1 1    3    3   47 f   49.222   3.7974   25.525   3.5934   23.288   5.7955   26.922   4.5801   47.180   6.1420   51.263   4.4672 -4.083344 7.594726 
1 1 1    3    3   48 o   39.282   4.6712   17.042   3.4541   14.556   5.3893   18.776   4.4999   36.073   7.6970   42.491   5.2951 -6.418156 9.342471 
1 1 1    3    3   49 o   20.308   5.4979   3.5168   3.1241   2.9761   4.5737   3.9898   4.2775   19.844   7.8298   20.771   7.7203 -0.9270992 10.99586 
1 1 1    3    3   50 o   13.010   4.4719  -8.0856   3.7027 -10.2090   5.2292  -5.9502   5.2437   12.119   5.9739   13.902   6.6560 -1.782258 8.943702 
1 1 1    3    3   51 o   46.476   3.9706   22.578   3.6157   30.003   5.5872   17.229   4.7426   53.072   5.2639   39.881   5.9460 13.19101 7.941250 
1 1 1    3    3   52 o   20.852   6.1272   3.3111   4.1285   2.3552   5.2921   4.7974   6.5991   19.208   8.0853   22.497   9.2086 -3.289568 12.25437 
1 1 1    3    3   53 o   27.996   7.4676   10.436   5.5454   8.2841   6.9614   14.172   9.1733   25.416   9.7455   30.576   11.317 -5.160105 14.93519 
1 1 1    3    3   54 o   24.631   7.3113   5.3840   6.7461  -3.8672   9.7683   13.819   9.3277   19.491   9.2561   29.772   11.320 -10.28180 14.62252 
1 1 1    3    3   55 o   16.613   8.1187   0.0000   0.0000  ?   ?   -7.9473   8.9537  ?   ?    16.613   8.1187      ?      ? 
1 1 1    3    4    0 o   92.601   1.3318   85.835   2.4601   85.453   3.3782   86.267   3.5896   92.385   1.8299   92.818   1.9355 0.000000 0.000000 
1 1 1    3    4    1 o  956.155   5.3203  9151.77  101.735  9097.34  142.982  9207.59  144.786  953.279   7.4995  959.031   7.5486 -5.752197 10.64064 
1 1 1    3    4    2 o  146.222   0.9954  213.712   2.9098  217.302   4.1870  210.359   4.0467  147.409   1.4202  145.035   1.3951 2.374084 1.990761 
1 1 1    3    4    3 o  467.339   2.6391  2184.02   24.658  2206.24   35.419  2163.12   34.349  469.643   3.7709  465.034   3.6932 4.609222 5.278171 
1 1 1    3    4    4 o  350.832   1.8872  1231.18   13.118  1232.33   17.408  1229.66   19.957  351.026   2.4796  350.639   2.8458 0.3869324 3.774487 
1 1 1    3    4    5 o  326.714   1.7818  1067.22   11.511  1069.74   17.667  1065.36   15.175  327.047   2.7010  326.382   2.3247 0.6649170 3.563656 
1 1 1    3    4    6 o  305.395   1.5524  932.638   9.4811  940.479   13.522  925.055   13.297  306.657   2.2047  304.132   2.1861 2.524750 3.104828 
1 1 1    3    4    7 o  304.562   2.5154  928.572   13.362  926.405   26.428  929.316   15.488  304.301   4.3424  304.823   2.5404 -0.5228882 5.030896 
1 1 1    3    4    8 o  285.336   1.5862  813.309   8.9494  820.745   13.759  807.857   11.782  286.462   2.4015  284.210   2.0728 2.251831 3.172368 
1 1 1    3    4    9 o  244.035   1.3020  595.602   6.3546  596.165   9.0146  595.046   8.9591  244.149   1.8461  243.920   1.8365 0.2291412 2.603996 
1 1 1    3    4   10 o  351.653   1.7746  1236.88   12.480  1243.23   17.756  1230.67   17.545  352.546   2.5183  350.761   2.5010 1.784576 3.549180 
1 1 1    3    4   11 o  212.551   1.1912  451.808   5.0633  454.036   7.2222  449.655   7.1005  213.066   1.6948  212.036   1.6744 1.030090 2.382420 
1 1 1    3    4   12 o  115.138   1.1507  132.585   2.6491  132.600   3.7900  132.570   3.7042  115.144   1.6458  115.132   1.6087 0.1271057E-01 2.301390 
1 1 1    3    4   13 o  101.639   0.9917  103.290   2.0156  101.683   2.8237  104.961   2.8781  100.833   1.4002  102.446   1.4047 -1.612534 1.983364 
1 1 1    3    4   14 o   42.124   1.8620   17.959   1.5280   18.763   1.9761   16.763   2.4099   43.312   2.2812   40.936   2.9435 2.376556 3.723990 
1 1 1    3    4   15 o  168.233   1.1882  280.849   3.9345  295.108   6.2023  271.247   5.0896  171.778   1.8053  164.689   1.5452 7.088455 2.376312 
1 1 1    3    4   16 o  581.445   2.8569  3382.26   33.222  3364.99   46.778  3399.84   47.190  579.948   4.0330  582.942   4.0475 -2.994446 5.713798 
1 1 1    3    4   17 o  400.728   2.4901  1597.19   18.720  1580.24   22.755  1632.68   32.927  397.480   2.8624  403.976   4.0754 -6.496704 4.980187 
1 1 1    3    4   18 o  320.750   1.8331  1028.53   11.639  1025.90   15.392  1032.05   17.789  320.274   2.4029  321.225   2.7689 -0.9506836 3.666153 
1 1 1    3    4   19 o  568.485   3.0354  3230.74   34.122  3249.63   52.414  3216.84   44.951  569.908   4.5985  567.063   3.9635 2.844727 6.070883 
1 1 1    3    4   20 o  141.167   1.5552  197.264   4.1663  205.706   7.1948  193.005   5.1102  143.413   2.5084  138.920   1.8393 4.493164 3.110477 
1 1 1    3    4   21 o  327.628   1.9071  1072.96   12.364  1069.11   16.324  1078.15   18.935  326.944   2.4965  328.313   2.8836 -1.369904 3.814153 
1 1 1    3    4   22 o  248.070   1.7556  614.984   8.7051  629.887   12.583  601.303   12.056  250.950   2.5070  245.191   2.4585 5.759048 3.511292 
1 1 1    3    4   23 o  107.847   1.6736  116.329   3.6089  119.816   5.1240  112.896   5.0838  109.451   2.3408  106.243   2.3925 3.208160 3.347149 
1 1 1    3    4   24 o  149.132   1.4849  222.410   4.4284  226.725   6.2980  218.190   6.2280  150.562   2.0915  147.701   2.1083 2.861252 2.969741 
1 1 1    3    4   25 o   71.703   2.3272   51.580   3.3131   50.203   4.9585   52.691   4.4531   70.834   3.5001   72.573   3.0680 -1.739136 4.654409 
1 1 1    3    4   26 o   63.447   2.6914   40.575   3.3790   38.057   5.0714   42.586   4.5313   61.659   4.1124   65.234   3.4731 -3.574703 5.382802 
1 1 1    3    4   27 o  103.137   2.4372  106.415   5.0274  106.415   5.0274  ?   ?   103.137   2.4372  ?   ?       ?      ? 
1 1 1    3    4   28 o  127.841   1.5421  163.443   3.9422  159.393   5.5259  167.642   5.6256  126.228   2.1889  129.454   2.1728 -3.225647 3.084207 
1 1 1    3    4   29 o  243.722   1.5449  594.229   7.5299  582.789   10.600  605.883   10.699  241.354   2.1959  246.091   2.1737 -4.736954 3.089853 
1 1 1    3    4   30 o  151.543   1.5896  230.248   4.7529  226.872   7.3221  232.706   6.2482  150.574   2.4314  152.512   2.0484 -1.938034 3.179260 
1 1 1    3    4   31 o  325.306   1.8268  1059.12   11.885  1055.74   16.815  1062.49   16.801  324.787   2.5886  325.825   2.5782 -1.038452 3.653515 
1 1 1    3    4   32 o   97.468   1.9168   95.030   3.6446   95.451   5.8436   94.762   4.6626   97.633   2.9927   97.303   2.3959 0.3292847 3.833570 
1 1 1    3    4   33 o  145.214   1.6247  210.075   4.6661  204.779   6.1222  217.415   7.2077  143.048   2.1399  147.379   2.4453 -4.330566 3.249410 
1 1 1    3    4   34 o   73.318   2.4906   53.380   3.6339   47.156   4.8891   61.062   5.4318   68.586   3.5643   78.051   3.4796 -9.464890 4.981143 
1 1 1    3    4   35 o   91.618   1.9828   83.412   3.5997   88.751   5.5431   79.518   4.7338   94.126   2.9445   89.110   2.6562 5.016182 3.965511 
1 1 1    3    4   36 o  110.263   1.7979  121.743   3.9560  121.572   5.4143  121.938   5.7943  110.185   2.4569  110.340   2.6257 -0.1548309 3.595879 
1 1 1    3    4   37 o   28.555   5.1916   8.5993   3.0107   6.8977   4.2951   10.243   4.2215   25.903   7.7185   31.206   6.9452 -5.302446 10.38323 
1 1 1    3    4   38 o   80.101   2.1840   64.323   3.4980   66.270   4.9852   62.435   4.9096   81.296   3.0661   78.906   3.1110 2.390251 4.367990 
1 1 1    3    4   39 o  146.942   1.8799  216.521   5.5223  211.925   7.8648  220.990   7.7559  145.397   2.7046  148.486   2.6116 -3.089508 3.759725 
1 1 1    3    4   40 o   77.261   2.4273   60.364   3.7108   50.398   5.2582   70.252   5.2376   70.836   3.7115   83.686   3.1293 -12.84969 4.854670 
1 1 1    3    4   41 o   87.444   2.1983   76.795   3.8440   77.322   5.4051   76.255   5.4681   87.751   3.0798   87.137   3.1376 0.6142807 4.396562 
1 1 1    3    4   42 o   27.516   4.9121   7.1855   3.4387  -1.0414   5.0056   14.538   4.7322   17.250   7.5696   37.783   6.2623 -20.53361 9.824178 
1 1 1    3    4   43 o   31.095   5.3425   10.383   3.3154   8.4314   4.7207   12.283   4.6574   28.186   8.0010   34.004   7.0818 -5.818384 10.68491 
1 1 1    3    4   44 o  104.114   2.1149  108.834   4.3742  107.549   5.8409  110.474   6.6005  103.448   2.8231  104.781   3.1497 -1.333229 4.229714 
1 1 1    3    4   45 o   63.947   3.2691   41.483   4.0296   41.046   5.0546   42.244   6.6748   63.638   3.9714   64.256   5.1939 -0.6179924 6.538266 
1 1 1    3    4   46 o   19.135   5.4045   2.1782   3.1538   1.1696   4.5377   3.1206   4.3864   18.160   7.5565   20.110   7.7287 -1.949986 10.80899 
1 1 1    3    4   47 o   51.025   4.0989   26.455   3.8488   28.954   7.0947   25.413   4.5816   52.303   6.7823   49.746   4.6050 2.556927 8.197894 
1 1 1    3    4   48 o   48.518   3.3610   24.316   3.2611   24.431   4.6489   24.205   4.5756   48.621   4.7807   48.414   4.7255 0.2074661 6.722055 
1 1 1    3    4   49 o   52.574   3.3628   29.556   3.3926   20.965   4.9132   37.385   4.6902   44.725   5.4927   60.422   3.8812 -15.69727 6.725592 
1 1 1    3    4   50 o   22.280   5.3683   4.7213   3.3626  -0.9898   5.1059   9.0957   4.4686   16.629   7.4430   27.932   7.7381 -11.30298 10.73668 
1 1 1    3    4   51 o   22.305   5.9528   5.0004   3.6480   3.7871   5.0189   6.3595   5.3118   20.712   8.1926   23.897   8.6385 -3.184828 11.90559 
1 1 1    3    4   52 o   25.450   6.8379   3.5895   4.5634  -0.8677   5.2490   17.389   9.2357   16.535   7.4672   34.366   11.457 -17.83117 13.67574 
1 1 1    3    4   53 o   21.999   6.6951   0.9667   4.7796  -2.7170   5.5378   11.725   9.4635   15.596   7.2699   28.401   11.245 -12.80483 13.39014 
1 1 1    3    4   54 f   25.816   7.3392   6.6881   6.6541  -3.5964   9.5043   16.576   9.3191   19.375   9.1675   32.257   11.464 -12.88194 14.67849 
1 1 1    3    4   55 o   16.980   5.8877  -8.8456   6.8908 -14.2220   10.195  -4.3240   9.3497   15.988   7.9651   17.971   8.6727 -1.983080 11.77538 
1 1 1    3    5    0 o   32.527   1.8735   10.796   1.1971   10.848   1.6184   10.733   1.7789   32.649   2.5076   32.406   2.7842 0.000000 0.000000 
1 1 1    3    5    1 o  392.787   2.0886  1545.89   16.294  1518.21   24.414  1568.12   21.879  389.607   3.1332  395.967   2.7627 -6.360077 4.177247 
1 1 1    3    5    2 o  537.103   2.7104  2868.98   28.000  2945.59   46.773  2826.19   34.956  542.640   4.3098  531.566   3.2880 11.07379 5.420809 
1 1 1    3    5    3 o  348.033   2.0552  1211.64   12.904  1211.05   24.204  1211.87   15.253  347.962   3.4779  348.104   2.1908 -0.1421509 4.110406 
1 1 1    3    5    4 o  440.127   2.1670  1937.45   19.075  1940.69   27.021  1934.24   26.932  440.493   3.0671  439.761   3.0621 0.7318115 4.334017 
1 1 1    3    5    5 o  485.452   2.5700  2363.53   24.802  2296.01   36.871  2419.33   33.518  479.095   3.8480  491.809   3.4076 -12.71390 5.139904 
1 1 1    3    5    6 o  496.470   2.6241  2467.25   25.820  2453.24   39.188  2478.00   34.323  495.214   3.9567  497.727   3.4479 -2.513489 5.248205 
1 1 1    3    5    7 o   50.711   1.0928   25.724   1.1081   26.123   1.5579   25.316   1.5763   51.109   1.5241   50.313   1.5665 0.7954445 2.185594 
1 1 1    3    5    8 o  274.684   1.4285  754.618   7.8476  752.943   11.092  756.297   11.104  274.379   2.0214  274.989   2.0190 -0.6103516 2.856975 
1 1 1    3    5    9 o  263.033   1.3825  691.888   7.2726  685.089   10.211  698.888   10.361  261.721   1.9507  264.344   1.9597 -2.622589 2.765089 
1 1 1    3    5   10 o  199.060   1.2428  394.861   4.8654  388.570   6.3052  404.119   7.6493  197.110   1.5994  201.010   1.9027 -3.900040 2.485646 
1 1 1    3    5   11 o  347.994   1.7654  1211.35   12.287  1205.71   17.328  1217.06   17.426  347.180   2.4955  348.809   2.4979 -1.629425 3.530875 
1 1 1    3    5   12 o  361.668   1.8317  1307.80   13.245  1283.72   18.436  1333.48   19.040  358.230   2.5732  365.105   2.6075 -6.874847 3.663387 
1 1 1    3    5   13 o  148.375   1.0257  219.922   3.0409  225.621   4.4175  214.789   4.1923  150.199   1.4706  146.550   1.4303 3.649261 2.051434 
1 1 1    3    5   14 o  325.331   1.6833  1058.53   10.952  1049.61   15.388  1067.69   15.590  323.942   2.3751  326.719   2.3859 -2.776428 3.366545 
1 1 1    3    5   15 o  487.047   2.7944  2373.29   27.219  2365.52   38.343  2381.18   38.646  486.245   3.9428  487.850   3.9609 -1.605011 5.588733 
1 1 1    3    5   16 o  446.968   2.4091  2003.10   21.417  2046.07   28.982  1951.41   31.787  452.269   3.2041  441.667   3.5985 10.60217 4.818278 
1 1 1    3    5   17 o  380.522   2.3832  1448.07   17.111  1447.42   20.968  1449.35   29.604  380.413   2.7560  380.630   3.8888 -0.2169189 4.766394 
1 1 1    3    5   18 o  270.688   1.4997  732.804   8.1188  732.411   11.502  733.194   11.461  270.616   2.1252  270.761   2.1164 -0.1447754 2.999326 
1 1 1    3    5   19 o  418.311   2.3001  1753.00   19.081  1728.93   28.821  1771.79   25.460  415.742   3.4662  420.879   3.0246 -5.137085 4.600276 
1 1 1    3    5   20 o  268.740   1.6498  717.931   8.7199  699.158   11.277  745.841   13.751  264.401   2.1326  273.079   2.5177 -8.678162 3.299548 
1 1 1    3    5   21 o  659.082   3.2413  4346.55   42.725  4345.98   60.437  4347.12   60.409  659.039   4.5852  659.125   4.5825 -0.8673096E-01 6.482559 
1 1 1    3    5   22 o  288.518   1.6441  832.466   9.4864  823.682   13.315  841.521   13.519  286.973   2.3200  290.064   2.3303 -3.090576 3.288229 
1 1 1    3    5   23 o  227.143   1.7232  516.158   7.8232  512.571   11.246  519.523   10.890  226.377   2.4838  227.909   2.3892 -1.531754 3.446382 
1 1 1    3    5   24 o  218.223   1.4772  475.967   6.4440  485.780   9.2962  466.889   8.9406  220.386   2.1091  216.059   2.0690 4.327011 2.954478 
1 1 1    3    5   25 o   56.275   3.3475   33.015   3.5957   42.412   4.9533   22.548   5.2279   65.101   3.8043   47.448   5.5091 17.65271 6.694967 
1 1 1    3    5   26 o  153.576   1.4589  235.917   4.4809  236.504   6.3491  235.334   6.3248  153.767   2.0645  153.386   2.0617 0.3809967 2.917714 
1 1 1    3    5   27 o  297.654   2.7065  899.982   14.440  917.109   17.081  857.094   27.030  302.757   2.8209  292.551   4.6198 10.20596 5.412941 
1 1 1    3    5   28 o  193.852   1.4480  375.869   5.6119  377.338   8.0558  374.484   7.8223  194.219   2.0739  193.485   2.0214 0.7341614 2.896061 
1 1 1    3    5   29 o  131.508   1.6166  171.850   4.1764  179.197   6.6154  166.982   5.3852  133.824   2.4717  129.193   2.0842 4.630203 3.233110 
1 1 1    3    5   30 o  208.140   1.5894  434.230   6.5451  428.125   9.9824  438.834   8.6684  206.845   2.4130  209.434   2.0695 -2.588913 3.178899 
1 1 1    3    5   31 o  255.364   1.5926  652.320   8.1314  661.110   11.665  644.012   11.341  257.036   2.2691  253.693   2.2352 3.343170 3.185132 
1 1 1    3    5   32 o   56.002   2.9129   31.874   3.1613   29.605   5.0474   33.339   4.0553   54.320   4.6460   57.685   3.5150 -3.364468 5.825849 
1 1 1    3    5   33 o   65.434   2.2847   42.888   2.9899   42.709   4.2204   43.069   4.2363   65.296   3.2317   65.571   3.2303 -0.2745667 4.569372 
1 1 1    3    5   34 o   50.919   3.0775   25.528   3.0909   32.405   4.7135   20.340   4.0940   56.829   4.1470   45.008   4.5481 11.82072 6.154903 
1 1 1    3    5   35 o  122.229   1.6105  149.537   3.9364  150.655   5.6176  148.458   5.5177  122.677   2.2896  121.781   2.2654 0.8963623 3.220924 
1 1 1    3    5   36 f   81.206   2.5098   65.353   3.8518   63.805   4.7026   68.508   6.7143   79.799   2.9466   82.613   4.0637 -2.814438 5.019546 
1 1 1    3    5   37 o  146.083   1.7767  213.707   5.1904  217.126   7.4034  210.402   7.2788  147.232   2.5142  144.934   2.5111 2.297516 3.553400 
1 1 1    3    5   38 o   58.145   3.0360   34.072   3.4827   33.486   5.3610   34.501   4.5809   57.684   4.6469   58.606   3.9082 -0.9220772 6.071907 
1 1 1    3    5   39 o  193.033   1.7234  372.952   6.5457  375.756   10.236  371.012   8.5143  193.612   2.6434  192.455   2.2120 1.157150 3.446804 
1 1 1    3    5   40 o  133.365   1.7139  178.104   4.5696  181.217   6.5761  175.198   6.3543  134.489   2.4449  132.241   2.4025 2.247925 3.427754 
1 1 1    3    5   41 o  105.323   2.1709  112.646   4.4688  104.985   6.9778  117.973   5.8186  102.201   3.4137  108.444   2.6828 -6.242851 4.341759 
1 1 1    3    5   42 o   69.937   2.7808   49.320   3.8709   48.775   5.7461   49.773   5.2376   69.556   4.1305   70.318   3.7242 -0.7613297 5.561578 
1 1 1    3    5   43 o   19.309   5.5910   1.3436   3.5180   3.1413   4.5418  -1.3528   5.5625   20.644   7.8845   17.974   7.9291 2.669762 11.18192 
1 1 1    3    5   44 o   51.299   3.5442   26.591   3.6244   24.889   4.8898   28.667   5.3993   49.499   4.9393   53.099   5.0842 -3.599972 7.088421 
1 1 1    3    5   45 f   62.767   2.9868   40.014   3.7327   40.039   5.0491   39.984   5.5432   62.834   4.0178   62.699   4.4205 0.1349869 5.973563 
1 1 1    3    5   46 o   46.559   3.8103   21.714   3.4954   26.190   5.5539   18.778   4.4979   50.392   5.5107   42.727   5.2636 7.665504 7.620564 
1 1 1    3    5   47 o   20.313   5.6671   3.0391   3.3461   2.2540   5.4618   3.5109   4.2336   20.378   8.3655   20.247   7.6474 0.1312313 11.33419 
1 1 1    3    5   48 o   17.096   5.1782  -0.0090   3.3053   2.4135   4.3040  -3.4919   5.1607   18.885   7.5492   15.307   7.0897 3.578396 10.35635 
1 1 1    3    5   49 o   23.816   6.1426   5.4555   3.6175   6.9082   6.3569   4.7597   4.3994   25.761   9.4366   21.871   7.8660 3.890392 12.28513 
1 1 1    3    5   50 o   15.722   4.9942  -1.2946   3.3166  -3.3562   5.0517   0.2673   4.3970   14.937   6.9552   16.506   7.1688 -1.569173 9.988347 
1 1 1    3    5   51 o   24.981   6.5246   6.4452   4.1715   4.6389   5.1550   9.8719   7.1000   21.733   8.3730   28.228   10.009 -6.494684 13.04920 
1 1 1    3    5   52 o   21.420   6.4290   0.4584   4.4468  -3.2040   5.1999   10.426   8.5784   14.938   6.9926   27.901   10.790 -12.96303 12.85797 
1 1 1    3    5   53 o   18.063   6.0087  -3.6109   5.6123  -0.9233   6.9658  -8.5832   9.4749   18.390   8.4036   17.736   8.5905 0.6534328 12.01733 
1 1 1    3    5   54 o   27.433   7.5057   5.9970   6.8819   22.786   10.600  -6.2381   9.0485   36.882   12.274   17.984   8.6424 18.89818 15.01135 
1 1 1    3    6    0 o  678.809   4.6514  4610.21   63.127  4566.02   88.412  4656.15   90.164  675.493   6.5456  682.125   6.6104 0.000000 0.000000 
1 1 1    3    6    1 o  513.568   2.5061  2638.11   25.741  2631.28   36.319  2645.01   36.489  512.899   3.5405  514.236   3.5479 -1.336792 5.012287 
1 1 1    3    6    2 o  500.998   2.4483  2509.85   24.527  2542.51   35.140  2478.82   34.249  504.175   3.4849  497.822   3.4399 6.353027 4.896646 
1 1 1    3    6    3 o  369.036   1.8926  1361.93   13.552  1362.63   22.021  1361.50   17.194  369.106   2.9831  368.966   2.3300 0.1403198 3.785174 
1 1 1    3    6    4 o  518.497   3.9493  2707.81   30.579  2663.63   74.418  2716.79   33.541  515.822   7.2135  521.172   3.2179 -5.349304 7.898682 
1 1 1    3    6    5 o  292.134   1.6065  854.594   9.3155  844.601   14.020  862.494   12.465  290.600   2.4123  293.667   2.1223 -3.066650 3.212947 
1 1 1    3    6    6 o  258.388   1.4458  669.545   7.4391  645.511   10.928  690.300   10.155  254.053   2.1507  262.722   1.9327 -8.668976 2.891545 
1 1 1    3    6    7 o  154.023   1.0852  236.778   3.3380  229.185   4.5707  245.455   4.8862  151.383   1.5097  156.664   1.5595 -5.280579 2.170487 
1 1 1    3    6    8 o  288.233   1.4900  830.916   8.5893  827.023   12.121  834.842   12.173  287.555   2.1077  288.911   2.1067 -1.356232 2.979999 
1 1 1    3    6    9 o  278.299   1.4500  774.469   8.0689  782.825   11.554  766.515   11.273  279.763   2.0650  276.834   2.0361 2.929138 2.899981 
1 1 1    3    6   10 o  480.177   2.3682  2306.90   22.742  2316.29   32.312  2297.68   32.015  481.145   3.3579  479.210   3.3404 1.935852 4.736373 
1 1 1    3    6   11 o  338.970   1.7275  1149.00   11.709  1132.49   16.359  1166.34   16.767  336.474   2.4309  341.465   2.4552 -4.991669 3.455025 
1 1 1    3    6   12 o  167.344   1.1403  277.772   3.7565  267.710   4.8589  292.722   5.9225  163.610   1.4849  171.079   1.7309 -7.468903 2.280586 
1 1 1    3    6   13 o  196.721   1.2819  387.572   4.9664  384.004   7.7102  390.102   6.4927  195.944   1.9675  197.499   1.6437 -1.554733 2.563738 
1 1 1    3    6   14 o  149.680   1.0590  224.076   3.1701  222.171   4.4976  225.957   4.4689  149.048   1.5088  150.313   1.4865 -1.264847 2.118052 
1 1 1    3    6   15 o  316.922   1.7883  1003.91   11.201  1009.03   17.237  1000.16   14.735  317.616   2.7136  316.227   2.3299 1.389404 3.576554 
1 1 1    3    6   16 o  263.051   1.5643  691.830   8.1394  690.568   10.739  693.534   12.478  262.772   2.0433  263.330   2.3692 -0.5584717 3.128651 
1 1 1    3    6   17 o  491.512   2.9922  2424.86   27.897  2442.22   34.441  2391.75   47.570  494.113   3.4851  488.910   4.8649 5.202484 5.984451 
1 1 1    3    6   18 o  147.064   1.2672  216.433   3.6865  215.364   5.6383  217.231   4.8721  146.746   1.9211  147.383   1.6529 -0.6364746 2.534305 
1 1 1    3    6   19 o  237.319   1.5148  563.432   7.1313  564.562   9.5036  561.976   10.788  237.593   2.0000  237.045   2.2756 0.5481567 3.029573 
1 1 1    3    6   20 o  427.478   2.3509  1829.93   19.921  1812.50   30.182  1843.38   26.517  425.664   3.5453  429.292   3.0885 -3.627747 4.701891 
1 1 1    3    6   21 o  249.483   1.4953  622.474   7.4594  623.895   10.664  621.113   10.438  249.762   2.1348  249.205   2.0943 0.5569305 2.990561 
1 1 1    3    6   22 o  157.893   1.3927  249.302   4.3972  251.207   6.2807  247.470   6.1582  158.485   1.9815  157.302   1.9575 1.183167 2.785306 
1 1 1    3    6   23 o  387.326   2.4987  1509.43   18.333  1473.88   31.269  1528.05   22.630  383.805   4.0735  390.847   2.8950 -7.042664 4.997458 
1 1 1    3    6   24 o  217.819   1.5794  472.968   6.7926  484.223   10.536  464.961   8.8859  220.026   2.3942  215.612   2.0606 4.414215 3.158859 
1 1 1    3    6   25 o  302.620   1.7275  915.927   10.454  924.901   14.933  907.302   14.640  304.073   2.4555  301.167   2.4306 2.905914 3.455018 
1 1 1    3    6   26 o  166.004   1.8037  274.833   5.6314  273.195   6.8695  278.191   9.8333  165.263   2.0783  166.745   2.9486 -1.481384 3.607450 
1 1 1    3    6   27 o  320.346   1.7949  1026.65   11.499  1030.15   16.312  1023.20   16.213  320.888   2.5418  319.803   2.5349 1.084869 3.589736 
1 1 1    3    6   28 o   32.489   4.3718   10.896   2.7651   8.7985   3.9279   12.957   3.8933   29.025   6.8653   35.952   5.4146 -6.927029 8.743584 
1 1 1    3    6   29 o   85.814   1.8339   73.656   3.1467   75.628   4.5067   71.780   4.3957   86.934   2.5920   84.693   2.5951 2.240669 3.667840 
1 1 1    3    6   30 o  180.071   1.5472  323.961   5.4970  327.259   8.5215  321.609   7.1938  180.847   2.3560  179.294   2.0061 1.552628 3.094408 
1 1 1    3    6   31 o  128.178   1.5110  164.356   3.8721  165.920   5.5604  162.884   5.3953  128.769   2.1591  127.588   2.1143 1.181824 3.021913 
1 1 1    3    6   32 o  127.392   1.5147  162.413   3.8565  162.162   5.5553  162.646   5.3580  127.296   2.1820  127.489   2.1014 -0.1930771 3.029349 
1 1 1    3    6   33 o  111.963   1.9662  127.054   4.0977  121.280   7.1880  129.834   4.9876  110.028   3.2665  113.898   2.1895 -3.870377 3.932365 
1 1 1    3    6   34 o   46.864   3.0043   21.979   2.8033   25.062   4.0772   19.215   3.8605   49.979   4.0790   43.749   4.4121 6.229275 6.008694 
1 1 1    3    6   35 o  101.418   1.8736  103.298   3.7818  106.411   5.1472   99.646   5.5749  103.091   2.4964   99.744   2.7946 3.346710 3.747275 
1 1 1    3    6   36 o   23.229   5.3456   5.0269   2.9369   7.3061   4.2658   2.9730   4.0496   26.540   7.6290   19.917   7.4901 6.622639 10.69127 
1 1 1    3    6   37 o   94.958   2.0389   90.138   3.8571   87.915   5.2020   92.852   5.7484   93.669   2.7768   96.248   2.9862 -2.579460 4.077796 
1 1 1    3    6   38 o   57.311   2.8649   33.204   3.2602   28.936   4.6458   37.345   4.5762   53.640   4.3305   60.981   3.7522 -7.340534 5.729898 
1 1 1    3    6   39 o   30.243   5.4740   10.128   3.4298   6.0880   5.3915   12.875   4.4452   25.418   8.7497   35.068   6.5806 -9.650608 10.94808 
1 1 1    3    6   40 o   85.162   2.1748   72.472   3.6970   78.045   5.4264   67.645   5.0506   88.206   3.0760   82.119   3.0752 6.086761 4.349531 
1 1 1    3    6   41 o  127.236   1.7563  162.263   4.4674  164.372   6.4261  160.290   6.2148  128.033   2.5096  126.440   2.4576 1.592934 3.512521 
1 1 1    3    6   42 f   14.536   4.8162  -5.3000   3.5474  -7.1436   4.8693  -3.2149   5.1785   13.110   6.3100   15.962   7.2778 -2.852071 9.632367 
1 1 1    3    6   43 o   46.532   3.6878   21.976   3.4306   21.487   4.8836   22.453   4.8201   46.009   5.3072   47.055   5.1218 -1.045940 7.375522 
1 1 1    3    6   44 o   48.666   4.0682   24.183   3.9296   28.348   5.6944   20.397   5.4297   52.725   5.4001   44.607   6.0862 8.117924 8.136477 
1 1 1    3    6   45 o   28.603   5.6930   8.8980   3.3807   8.8416   4.5385   8.9683   5.0673   28.497   7.7567   28.709   8.3352 -0.2122784 11.38602 
1 1 1    3    6   46 o   21.383   5.7562   3.6444   3.3582   4.5460   5.3061   3.0420   4.3373   22.841   8.5769   19.926   7.6795 2.915031 11.51248 
1 1 1    3    6   47 o   33.492   5.5547   12.553   3.6671   14.452   5.3130   10.825   5.0677   36.024   7.6098   30.960   8.0938 5.063845 11.10937 
1 1 1    3    6   48 o   27.118   5.3393   8.3544   3.1623   5.0203   4.6302   11.269   4.3294   22.424   8.0693   31.813   6.9941 -9.389221 10.67851 
1 1 1    3    6   49 o   29.171   5.4632   9.9542   3.3209   7.0872   5.0505   12.138   4.4078   25.327   8.4725   33.016   6.8994 -7.689728 10.92632 
1 1 1    3    6   50 o   25.655   5.8385   7.3645   3.3733   9.6468   5.3291   5.8386   4.3574   28.363   8.6272   22.948   7.8691 5.415016 11.67701 
1 1 1    3    6   51 o   27.592   6.7610   9.7400   4.5340   11.206   5.0866   4.0722   10.002   30.479   8.1743   24.705   10.772 5.773460 13.52206 
1 1 1    3    6   52 f   23.048   6.3453   4.9940   4.2496   1.9846   5.4468   9.6755   6.7935   18.928   8.0938   27.168   9.7745 -8.240646 12.69056 
1 1 1    3    6   53 o   27.447   6.3460   8.4055   5.5697   18.916   7.1495  -7.8215   8.8833   37.509   9.5125   17.384   8.4023 20.12417 12.69197 
1 1 1    3    6   54 o   25.888   7.5301   7.5762   6.8003  -0.2747   9.6607   15.287   9.5740   20.872   9.6798   30.904   11.537 -10.03271 15.06029 
1 1 1    3    7    0 o  708.320   4.8512  5020.54   68.705  5057.84   97.871  4984.31   96.471  710.912   6.8849  705.727   6.8363 0.000000 0.000000 
1 1 1    3    7    1 o  173.010   1.1382  298.884   3.9262  293.790   5.3266  304.944   5.8098  171.399   1.5539  174.622   1.6635 -3.222656 2.276383 
1 1 1    3    7    2 o  475.120   2.8424  2276.26   25.774  2196.81   43.135  2320.37   32.142  468.595   4.6026  481.645   3.3367 -13.04968 5.684860 
1 1 1    3    7    3 o  609.591   3.6207  3712.69   41.602  3734.76   72.215  3701.72   50.896  610.885   5.9107  608.297   4.1835 2.588440 7.241364 
1 1 1    3    7    4 o  264.507   2.4009  713.988   12.299  637.291   19.425  765.307   15.890  252.400   3.8481  276.613   2.8722 -24.21378 4.801758 
1 1 1    3    7    5 o  485.701   3.0888  2363.83   29.481  2341.37   46.100  2379.38   38.347  483.721   4.7652  487.681   3.9315 -3.960571 6.177683 
1 1 1    3    7    6 o  271.017   1.8490  733.549   9.8160  740.178   15.571  729.177   12.645  272.025   2.8620  270.008   2.3417 2.016876 3.697900 
1 1 1    3    7    7 o   83.981   0.9658   70.398   1.5570   70.054   1.9433   71.015   2.6019   83.696   1.1609   84.267   1.5438 -0.5705109 1.931623 
1 1 1    3    7    8 o  174.475   1.1190  303.298   3.8537  297.542   5.0354  311.437   5.9872  172.486   1.4597  176.464   1.6964 -3.978592 2.237962 
1 1 1    3    7    9 o  297.819   1.5400  886.459   9.1665  905.359   13.258  869.150   12.687  300.857   2.2034  294.780   2.1520 6.075958 3.079956 
1 1 1    3    7   10 o  154.632   0.9957  239.131   3.0794  237.298   4.3473  240.977   4.3626  154.037   1.4111  155.227   1.4052 -1.189484 1.991488 
1 1 1    3    7   11 o  172.427   1.0634  297.202   3.6655  301.763   5.2791  292.957   5.0935  173.703   1.5196  171.150   1.4880 2.553085 2.126818 
1 1 1    3    7   12 o  323.947   1.6707  1049.64   10.824  1053.44   15.404  1045.93   15.212  324.526   2.3733  323.368   2.3521 1.158203 3.341367 
1 1 1    3    7   13 o  297.923   1.5664  886.993   9.3283  865.690   12.933  910.094   13.468  294.198   2.1980  301.649   2.2324 -7.450134 3.132833 
1 1 1    3    7   14 o  199.497   1.5095  399.514   5.5957  394.085   9.9344  402.037   6.7722  198.495   2.5024  200.499   1.6888 -2.003876 3.018987 
1 1 1    3    7   15 o  301.303   1.7150  906.801   10.232  899.691   13.524  916.320   15.648  299.927   2.2545  302.679   2.5850 -2.752289 3.430010 
1 1 1    3    7   16 o  406.072   2.2314  1649.67   17.929  1651.40   23.697  1647.35   27.420  406.329   2.9160  405.816   3.3784 0.5131836 4.462798 
1 1 1    3    7   17 o  411.585   2.6922  1693.06   21.703  1686.90   27.967  1702.37   34.412  410.661   3.4051  412.509   4.1710 -1.848419 5.384440 
1 1 1    3    7   18 o  238.658   1.3934  569.586   6.6497  571.885   9.5004  567.378   9.3107  239.130   1.9865  238.186   1.9545 0.9437714 2.786778 
1 1 1    3    7   19 o  243.334   1.5369  593.769   7.4230  578.644   11.131  605.881   9.9612  240.534   2.3139  246.134   2.0235 -5.599808 3.073888 
1 1 1    3    7   20 o  487.650   2.6436  2380.12   25.532  2370.40   38.875  2387.49   33.859  486.761   3.9932  488.539   3.4653 -1.778229 5.287207 
1 1 1    3    7   21 o  434.405   2.4006  1885.19   20.594  1903.99   31.820  1871.63   27.016  436.254   3.6469  432.556   3.1228 3.698120 4.801240 
1 1 1    3    7   22 o  587.846   2.9209  3457.41   34.340  3434.09   48.339  3481.16   48.791  585.846   4.1255  589.846   4.1359 -4.000244 5.841755 
1 1 1    3    7   23 o  324.593   1.7860  1053.85   11.594  1047.06   16.395  1060.63   16.400  323.548   2.5336  325.638   2.5181 -2.090240 3.572049 
1 1 1    3    7   24 o  252.000   1.9169  639.630   9.0945  622.127   15.688  648.489   11.161  249.372   3.1454  254.628   2.1917 -5.256363 3.833717 
1 1 1    3    7   25 o  111.534   1.6358  124.002   3.6423  132.016   5.3505  117.081   4.9721  114.880   2.3287  108.188   2.2979 6.692680 3.271612 
1 1 1    3    7   26 o   71.058   3.3454   44.952   3.9427   41.107   4.3895   61.012   8.9699   64.090   3.4244   78.027   5.7480 -13.93639 6.690746 
1 1 1    3    7   27 o   67.005   2.2869   45.022   3.0581   42.987   4.4045   46.917   4.2493   65.538   3.3603   68.472   3.1030 -2.934433 4.573807 
1 1 1    3    7   28 o  149.106   1.6645  221.136   4.9479  239.275   7.3645  206.211   6.6802  154.646   2.3811  143.566   2.3265 11.08015 3.329010 
1 1 1    3    7   29 o  180.978   1.4273  327.271   5.1591  334.889   7.5303  320.533   7.0824  182.958   2.0579  178.997   1.9784 3.961533 2.854630 
1 1 1    3    7   30 o  156.558   1.7544  239.728   5.0656  259.533   9.3207  231.426   6.0346  161.023   2.8942  152.093   1.9838 8.930313 3.508855 
1 1 1    3    7   31 o   87.114   1.8158   75.624   3.1480   79.199   4.7336   72.788   4.2153   88.949   2.6609   85.279   2.4715 3.670105 3.631591 
1 1 1    3    7   32 o   55.101   2.5617   30.255   2.8150   32.894   4.1725   28.050   3.8137   57.294   3.6414   52.908   3.6041 4.385559 5.123399 
1 1 1    3    7   33 o  120.866   1.9244  146.851   4.3196  144.724   7.6737  147.837   5.2262  120.193   3.1922  121.539   2.1500 -1.345505 3.848756 
1 1 1    3    7   34 o   54.102   2.6376   29.377   2.8513   28.093   4.0495   30.640   4.0155   52.924   3.8257   55.280   3.6320 -2.355072 5.275178 
1 1 1    3    7   35 o   62.529   2.6944   40.329   3.2747   47.082   4.4139   32.061   4.8841   68.543   3.2198   56.514   4.3211 12.02888 5.388758 
1 1 1    3    7   36 o   52.553   2.9151   27.785   3.0579   26.176   4.3671   29.333   4.2831   51.049   4.2774   54.056   3.9617 -3.007568 5.830220 
1 1 1    3    7   37 o   26.756   5.5900   7.0083   3.3981   10.860   4.9092   3.4655   4.7084   32.066   7.7332   21.445   8.0740 10.62143 11.17997 
1 1 1    3    7   38 o   85.106   2.0771   72.123   3.5232   79.817   5.2391   65.771   4.7603   89.221   2.9361   80.991   2.9388 8.230057 4.154165 
1 1 1    3    7   39 o  146.097   1.7603  213.799   5.0575  214.478   7.9140  213.330   6.5754  146.264   2.7054  145.929   2.2529 0.3350677 3.520603 
1 1 1    3    7   40 o  132.404   1.8177  176.390   4.7549  171.197   7.2581  180.295   6.2934  130.664   2.7774  134.144   2.3458 -3.479263 3.635465 
1 1 1    3    7   41 o  126.533   1.8939  160.833   4.7390  159.038   7.2446  162.175   6.2653  125.885   2.8775  127.181   2.4632 -1.296112 3.787742 
1 1 1    3    7   42 o   40.794   4.8555   17.602   3.7162   16.069   5.9750   18.570   4.7459   38.818   7.9700   42.770   5.5482 -3.951546 9.710976 
1 1 1    3    7   43 o   48.625   3.9861   23.123   3.7973   29.227   6.1655   19.392   4.8199   53.578   5.7538   43.673   5.5181 9.904278 7.972236 
1 1 1    3    7   44 o   49.871   3.7534   25.244   3.6962   24.594   4.8300   26.163   5.7420   49.170   4.9115   50.571   5.6771 -1.400734 7.506851 
1 1 1    3    7   45 o   61.630   3.0163   38.188   3.6944   42.368   5.6244   35.016   4.8995   64.543   4.3571   58.717   4.1722 5.825737 6.032532 
1 1 1    3    7   46 o   24.231   5.4654   6.0185   3.0910   8.4043   4.4153   3.7255   4.3286   27.676   7.7000   20.786   7.7582 6.889740 10.93073 
1 1 1    3    7   47 o   41.655   3.6686   17.883   3.0012   13.694   4.0716   22.868   4.4410   36.214   5.6216   47.095   4.7150 -10.88075 7.337105 
1 1 1    3    7   48 o   47.734   3.3355   23.575   3.1786   25.606   4.5863   21.698   4.4094   49.747   4.6097   45.721   4.8220 4.025841 6.670909 
1 1 1    3    7   49 o   34.485   5.2266   13.210   3.4344   14.672   5.4909   12.271   4.4016   35.808   7.8801   33.161   6.8684 2.647221 10.45321 
1 1 1    3    7   50 o   22.073   6.0493   3.2559   3.9355   8.7487   6.3412  -0.1850   5.0190   27.094   9.4733   17.051   7.5256 10.04320 12.09870 
1 1 1    3    7   51 o   20.581   5.5111   0.7206   4.0637   9.4167   5.4952  -9.7734   6.0366   27.681   8.8226   13.482   6.6069 14.19890 11.02225 
1 1 1    3    7   52 o   19.453   6.0519   1.4030   4.5489   1.3759   6.5482   1.4284   6.3238   19.546   8.6153   19.359   8.5017 0.1864357 12.10381 
1 1 1    3    7   53 o   24.507   6.9371   7.1389   5.4657   10.254   6.9418   2.0573   8.8661   27.371   9.8772   21.644   9.7433 5.727093 13.87416 
1 1 1    3    7   54 o   24.661   7.5379   6.8874   6.8347   9.1150   9.8916   4.8522   9.4547   26.031   11.010   23.291   10.298 2.739573 15.07572 
1 1 1    3    8    0 o   73.007   1.7218   53.952   2.2716   54.609   2.7023   52.369   4.1942   73.828   1.8326   72.186   2.9154 0.000000 0.000000 
1 1 1    3    8    1 o  544.418   3.4183  2941.60   36.111  3063.43   59.226  2869.51   45.559  553.281   5.3522  535.555   4.2534 17.72601 6.836538 
1 1 1    3    8    2 o  363.843   1.9534  1321.29   14.042  1306.44   18.429  1341.85   21.684  361.417   2.5495  366.270   2.9602 -4.853119 3.906732 
1 1 1    3    8    3 o  329.326   1.7863  1081.60   11.616  1065.49   15.205  1104.19   18.001  326.393   2.3293  332.259   2.7089 -5.865356 3.572600 
1 1 1    3    8    4 o  737.162   5.8801  5419.79   74.446  5497.21  151.243  5395.03   85.524  740.210   10.216  734.114   5.8250 6.095520 11.76017 
1 1 1    3    8    5 o  207.758   1.5264  429.981   6.2004  439.801   9.9220  423.689   7.9422  209.693   2.3658  205.823   1.9294 3.870026 3.052806 
1 1 1    3    8    6 o  376.100   2.4738  1414.81   18.198  1413.29   23.402  1417.13   28.944  375.864   3.1131  376.336   3.8454 -0.4714966 4.947601 
1 1 1    3    8    7 o  200.965   1.3661  403.931   5.4908  404.933   7.7960  402.944   7.7347  201.213   1.9372  200.718   1.9268 0.4945068 2.732277 
1 1 1    3    8    8 o  127.975   0.8944  163.785   2.2889  159.985   3.2255  167.639   3.2485  126.480   1.2751  129.471   1.2545 -2.990379 1.788790 
1 1 1    3    8    9 o  396.070   1.9819  1569.33   15.699  1569.69   22.231  1568.98   22.174  396.115   2.8061  396.025   2.7996 0.8984375E-01 3.963801 
1 1 1    3    8   10 o  282.592   1.4829  798.521   8.3799  786.305   11.717  811.310   11.989  280.380   2.0896  284.803   2.1048 -4.422791 2.965875 
1 1 1    3    8   11 o  162.320   1.0424  263.408   3.3833  256.018   4.7379  271.097   4.8329  159.997   1.4806  164.642   1.4677 -4.644577 2.084781 
1 1 1    3    8   12 o  361.118   1.8385  1303.24   13.270  1271.80   18.381  1337.46   19.178  356.575   2.5774  365.662   2.6224 -9.086853 3.676949 
1 1 1    3    8   13 o  519.030   2.5626  2694.44   26.595  2728.04   38.087  2662.47   37.153  522.186   3.6469  515.875   3.6010 6.311218 5.125121 
1 1 1    3    8   14 o  197.703   1.5793  394.154   6.0504  377.495   9.7508  404.583   7.7153  194.274   2.5096  201.131   1.9180 -6.857422 3.158561 
1 1 1    3    8   15 o   55.775   1.5696   30.767   1.7397   28.145   2.3062   34.229   2.6500   53.048   2.1737   58.501   2.2649 -5.452881 3.139229 
1 1 1    3    8   16 o  217.956   1.3924  475.349   6.0264  477.243   8.0645  472.954   9.0687  218.449   1.8458  217.463   2.0851 0.9863281 2.784757 
1 1 1    3    8   17 o  371.468   2.4956  1376.57   18.068  1363.89   23.042  1396.83   29.115  369.264   3.1200  373.672   3.8958 -4.407776 4.991106 
1 1 1    3    8   18 o  284.368   1.5649  808.429   8.8964  819.343   12.798  798.223   12.376  286.224   2.2357  282.512   2.1903 3.712402 3.129767 
1 1 1    3    8   19 o  182.799   1.2778  333.801   4.6688  320.692   6.4803  347.949   6.7324  179.071   1.8094  186.526   1.8047 -7.455002 2.555560 
1 1 1    3    8   20 f  257.344   1.6183  659.893   8.2030  676.339   12.833  648.532   10.667  260.042   2.4675  254.647   2.0944 5.395386 3.236536 
1 1 1    3    8   21 o  145.923   1.3616  212.946   3.9676  213.247   5.7780  212.677   5.4578  146.020   1.9785  145.826   1.8713 0.1943054 2.723276 
1 1 1    3    8   22 o  157.834   1.3842  249.212   4.3671  238.994   6.1643  259.509   6.1879  154.584   1.9938  161.083   1.9207 -6.498871 2.768487 
1 1 1    3    8   23 o  263.559   1.5767  694.559   8.3071  701.140   11.952  688.410   11.554  264.766   2.2572  262.353   2.2019 2.413300 3.153308 
1 1 1    3    8   24 o  268.287   1.7500  723.245   9.2867  696.630   14.081  743.735   12.355  263.892   2.6679  272.681   2.2654 -8.789124 3.499954 
1 1 1    3    8   25 o  261.501   1.7014  685.045   8.8520  694.117   11.969  674.092   13.152  263.420   2.2719  259.582   2.5333 3.837372 3.402746 
1 1 1    3    8   26 o  451.946   2.5115  2043.99   22.485  2042.26   29.808  2046.28   34.250  451.750   3.2991  452.142   3.7875 -0.3922729 5.022899 
1 1 1    3    8   27 o  104.117   1.8223  107.781   3.7353  112.194   5.8731  104.784   4.8403  105.892   2.7732  102.343   2.3648 3.548843 3.644537 
1 1 1    3    8   28 o  295.864   2.0693  876.998   11.669  879.153   14.467  872.986   19.742  296.421   2.4402  295.306   3.3427 1.114746 4.138617 
1 1 1    3    8   29 o  139.520   1.4582  194.754   4.0649  194.595   5.8791  194.900   5.6264  139.463   2.1078  139.576   2.0155 -0.1124573 2.916333 
1 1 1    3    8   30 o  236.835   1.6521  563.307   7.7380  547.014   11.769  575.714   10.270  233.795   2.5170  239.875   2.1407 -6.079880 3.304178 
1 1 1    3    8   31 o   67.212   2.1678   45.150   2.9031   46.218   4.3177   44.269   3.9219   67.932   3.1779   66.492   2.9492 1.440903 4.335545 
1 1 1    3    8   32 o  109.287   1.7469  120.545   3.7242  114.859   5.8878  124.338   4.8083  107.108   2.7485  111.465   2.1569 -4.357590 3.493783 
1 1 1    3    8   33 o  209.082   1.5084  437.618   6.3061  428.030   8.9376  447.123   8.8987  206.799   2.1609  211.365   2.1051 -4.566650 3.016783 
1 1 1    3    8   34 o   90.387   2.1543   82.065   3.8753   79.483   5.7207   84.254   5.2681   89.061   3.2117   91.714   2.8720 -2.653084 4.308537 
1 1 1    3    8   35 o  214.506   1.5337  460.262   6.5748  468.490   9.5196  452.757   9.0916  216.335   2.2002  212.677   2.1374 3.657333 3.067480 
1 1 1    3    8   36 f   78.893   2.3029   62.530   3.5760   63.118   4.6723   61.697   5.5562   79.361   2.9437   78.424   3.5424 0.9364777 4.605841 
1 1 1    3    8   37 o   87.878   2.1328   77.363   3.7413   76.592   5.1217   78.246   5.4782   87.415   2.9295   88.341   3.1006 -0.9265671 4.265671 
1 1 1    3    8   38 o  154.712   1.5885  239.590   4.9114  243.608   7.1066  235.916   6.7954  155.949   2.2785  153.474   2.2139 2.474777 3.176910 
1 1 1    3    8   39 o   26.297   5.3191   7.0628   3.0618   9.8790   4.3719   4.3519   4.2894   30.559   7.2526   22.035   7.7828 8.523647 10.63825 
1 1 1    3    8   40 o   91.539   2.0633   83.930   3.7694   86.177   5.5437   81.998   5.1407   92.669   2.9911   90.409   2.8430 2.259628 4.126679 
1 1 1    3    8   41 o   76.027   2.5368   57.363   3.7945   62.251   6.0238   54.148   4.8857   78.646   3.8296   73.407   3.3278 5.239136 5.073520 
1 1 1    3    8   42 o   78.514   2.2420   61.334   3.4997   53.153   4.7092   71.426   5.2304   72.716   3.2381   84.311   3.1018 -11.59555 4.484032 
1 1 1    3    8   43 o   60.699   3.4671   37.515   4.0055   37.908   4.9719   36.787   6.7614   61.283   4.0565   60.114   5.6238 1.169304 6.934157 
1 1 1    3    8   44 o   49.489   3.1949   23.867   3.0858   32.809   4.9087   18.024   3.9680   56.877   4.3152   42.100   4.7126 14.77770 6.389769 
1 1 1    3    8   45 o   43.010   4.3071   19.181   3.6934   17.876   5.2953   20.417   5.1540   41.513   6.3779   44.506   5.7902 -2.993275 8.614200 
1 1 1    3    8   46 o   24.344   5.6177   6.2231   3.1483   6.7639   4.4521   5.6822   4.4526   25.133   7.9342   23.554   7.9551 1.579288 11.23543 
1 1 1    3    8   47 o   35.324   4.6210   13.422   3.1836   15.446   4.5705   11.513   4.4370   38.372   5.9555   32.276   7.0673 6.096142 9.242012 
1 1 1    3    8   48 o   23.793   5.6454   6.1051   3.2675   3.9049   5.0030   7.7417   4.3148   21.348   8.2435   26.239   7.7152 -4.891073 11.29072 
1 1 1    3    8   49 o   47.716   3.9714   25.519   3.5313   18.541   5.5611   30.233   4.5711   41.344   6.7254   54.088   4.2256 -12.74401 7.942719 
1 1 1    3    8   50 o   48.972   4.7637   26.202   4.6384   30.301   6.9559   22.920   6.2244   52.457   6.6301   45.486   6.8420 6.970413 9.527405 
1 1 1    3    8   51 o   26.119   6.3990   8.2567   4.0565   7.8985   5.3814   8.7281   6.1732   25.605   8.7456   26.633   9.3437 -1.028008 12.79804 
1 1 1    3    8   52 o   39.039   6.8289   21.532   5.5000   24.613   6.8669   16.019   9.1860   45.619   7.5263   32.460   11.397 13.15971 13.65781 
1 1 1    3    8   53 o   21.425   6.7065   0.8472   5.4977  -3.3270   6.7967   8.7468   9.3502   16.854   7.9082   25.996   10.834 -9.141518 13.41306 
1 1 1    3    8   54 o   20.019   6.3925   1.0999   5.5475   3.5182   6.9738  -3.0670   9.1545   20.927   9.0576   19.112   9.0230 1.815250 12.78494 
1 1 1    3    9    0 o  242.805   1.8148  589.588   8.8088  579.533   12.304  600.161   12.617  240.681   2.5568  244.928   2.5762 0.000000 0.000000 
1 1 1    3    9    1 o  238.098   1.2619  566.962   6.0091  568.906   8.5119  565.029   8.4846  238.505   1.7844  237.691   1.7848 0.8140411 2.523822 
1 1 1    3    9    2 o  379.109   2.0497  1437.12   15.364  1434.14   20.243  1441.18   23.595  378.653   2.6731  379.565   3.1081 -0.9121094 4.099466 
1 1 1    3    9    3 o  262.039   1.4928  686.628   7.7161  685.965   10.107  687.554   11.946  261.891   1.9297  262.187   2.2782 -0.2961426 2.985605 
1 1 1    3    9    4 o  405.510   2.4754  1658.89   19.212  1597.17   31.930  1693.91   24.053  399.520   3.9960  411.501   2.9226 -11.98148 4.950735 
1 1 1    3    9    5 o  168.754   1.3037  284.186   4.1717  286.811   7.1604  282.837   5.1328  169.339   2.1142  168.169   1.5261 1.169357 2.607473 
1 1 1    3    9    6 o  368.668   2.4398  1357.95   17.563  1350.92   22.490  1368.93   28.116  367.469   3.0601  369.867   3.8008 -2.397247 4.879601 
1 1 1    3    9    7 o  242.255   1.5540  586.734   7.5276  574.048   10.504  600.128   10.793  239.565   2.1922  244.946   2.2032 -5.381271 3.108065 
1 1 1    3    9    8 o  172.458   1.2875  297.483   4.4402  296.144   6.3129  298.794   6.2465  172.074   1.8344  172.842   1.8070 -0.7687836 2.574905 
1 1 1    3    9    9 o  208.952   1.1807  436.677   4.9339  436.413   7.0250  436.933   6.9312  208.890   1.6815  209.015   1.6581 -0.1248779 2.361490 
1 1 1    3    9   10 f   48.888   1.1379   23.908   1.1121   23.736   1.5919   24.071   1.5544   48.717   1.6338   49.059   1.5842 -0.3428650 2.275730 
1 1 1    3    9   11 o  344.370   1.7622  1186.13   12.136  1193.08   17.286  1179.38   17.043  345.364   2.5025  343.376   2.4817 1.987640 3.524381 
1 1 1    3    9   12 o  254.646   1.3873  648.539   7.0652  644.766   9.9900  652.315   9.9934  253.904   1.9673  255.387   1.9565 -1.482407 2.774554 
1 1 1    3    9   13 o  777.322   4.6171  6051.73   67.806  6054.47   83.223  6046.31  116.943  777.755   5.3502  776.889   7.5264 0.8657837 9.234215 
1 1 1    3    9   14 o  129.218   1.0446  167.021   2.6988  165.220   3.8534  168.755   3.7811  128.534   1.4990  129.902   1.4554 -1.368027 2.089270 
1 1 1    3    9   15 o  385.027   2.1358  1487.19   16.320  1445.40   24.467  1520.70   21.905  380.133   3.2182  389.922   2.8089 -9.789093 4.271617 
1 1 1    3    9   16 o   51.685   1.9881   27.110   2.0251   22.870   2.9546   30.866   2.7810   47.817   3.0895   55.553   2.5031 -7.735237 3.976225 
1 1 1    3    9   17 o  482.922   2.9707  2343.66   27.175  2366.36   33.523  2300.16   46.411  486.382   3.4462  479.462   4.8399 6.920410 5.941473 
1 1 1    3    9   18 o  248.622   1.5468  619.468   7.6234  608.401   11.520  628.089   10.168  246.641   2.3354  250.604   2.0287 -3.963242 3.093519 
1 1 1    3    9   19 o  432.360   2.2046  1869.83   19.063  1859.78   26.927  1879.93   26.993  431.194   3.1223  433.525   3.1132 -2.330719 4.409195 
1 1 1    3    9   20 o   94.179   1.6189   88.620   3.0013   89.231   4.6858   88.194   3.9082   94.453   2.4805   93.905   2.0809 0.5479126 3.237778 
1 1 1    3    9   21 f  371.792   1.9587  1382.65   14.564  1382.82   20.688  1382.48   20.507  371.815   2.7820  371.770   2.7580 0.4421997E-01 3.917388 
1 1 1    3    9   22 o  249.499   1.5193  622.364   7.5779  629.630   10.911  615.594   10.532  250.904   2.1743  248.093   2.1227 2.811386 3.038673 
1 1 1    3    9   23 o   96.103   1.8079   92.655   3.4331   90.564   5.2490   94.218   4.5385   95.151   2.7582   97.055   2.3381 -1.904274 3.615887 
1 1 1    3    9   24 f  249.801   1.6436  624.507   8.1741  627.583   11.060  620.803   12.135  250.483   2.2076  249.120   2.4356 1.363815 3.287209 
1 1 1    3    9   25 o  116.202   1.8331  134.936   4.2272  136.287   6.4032  133.893   5.6278  116.714   2.7431  115.690   2.4323 1.023880 3.666137 
1 1 1    3    9   26 o  215.219   1.4702  463.398   6.3273  454.621   8.9626  472.119   8.9339  213.186   2.1021  217.251   2.0561 -4.065475 2.940459 
1 1 1    3    9   27 o  213.473   1.6046  456.082   6.7854  457.275   9.0025  454.514   10.325  213.802   2.1053  213.143   2.4221 0.6585846 3.209188 
1 1 1    3    9   28 o  106.588   1.7310  113.348   3.6669  110.839   4.8944  116.558   5.5363  105.251   2.3251  107.926   2.5649 -2.674515 3.461914 
1 1 1    3    9   29 o  109.745   1.6694  120.084   3.6552  114.698   4.9624  126.473   5.4044  107.065   2.3175  112.424   2.4036 -5.359238 3.338824 
1 1 1    3    9   30 o  170.538   1.5398  289.223   5.1505  299.940   8.1902  282.212   6.6243  173.126   2.3654  167.950   1.9721 5.175873 3.079661 
1 1 1    3    9   31 o  154.010   1.4409  237.521   4.4330  233.087   6.3892  241.638   6.1558  152.620   2.0932  155.400   1.9806 -2.779984 2.881711 
1 1 1    3    9   32 o  139.923   1.5823  195.805   4.3687  196.791   6.7614  195.097   5.7240  140.216   2.4111  139.630   2.0497 0.5863800 3.164586 
1 1 1    3    9   33 o   29.114   4.6837   8.8913   2.6711   8.1323   3.7614   9.6635   3.7937   27.839   6.8039   30.388   6.4385 -2.549625 9.367320 
1 1 1    3    9   34 o  119.532   2.0308  143.046   4.8523  141.163   6.7327  145.080   6.9994  118.716   2.8356  120.347   2.9080 -1.630470 4.061685 
1 1 1    3    9   35 o  121.820   1.6275  148.155   3.9577  155.245   5.8196  142.054   5.3983  124.521   2.3368  119.118   2.2659 5.403351 3.254988 
1 1 1    3    9   36 o   33.213   5.3371   11.633   3.4656   11.853   4.8556   11.405   4.9480   33.543   7.4346   32.882   7.6593 0.6613312 10.67418 
1 1 1    3    9   37 o  143.589   1.5955  206.152   4.5743  211.820   6.6999  201.202   6.2605  145.431   2.3035  141.747   2.2083 3.683243 3.191037 
1 1 1    3    9   38 o  118.793   1.7626  141.629   4.1811  135.621   5.9944  147.322   5.8348  116.327   2.5765  121.259   2.4059 -4.931404 3.525179 
1 1 1    3    9   39 o   46.796   3.5429   22.225   3.2924   19.742   4.7413   24.538   4.5754   44.227   5.3601   49.365   4.6343 -5.137665 7.085749 
1 1 1    3    9   40 f   55.492   3.4353   31.244   3.7012   30.517   5.9627   31.699   4.7207   54.896   5.4309   56.088   4.2083 -1.192863 6.870550 
1 1 1    3    9   41 o   58.549   2.9478   34.618   3.4349   33.831   5.0838   35.278   4.6592   57.911   4.3893   59.187   3.9360 -1.275833 5.895624 
1 1 1    3    9   42 o   54.909   3.2231   30.539   3.5292   32.994   4.9692   28.040   5.0131   57.167   4.3462   52.650   4.7608 4.516705 6.446276 
1 1 1    3    9   43 o   64.837   3.4628   42.782   4.4546   41.412   6.6729   43.884   5.9831   63.833   5.2268   65.840   4.5436 -2.007004 6.925593 
1 1 1    3    9   44 o   78.740   2.5193   64.114   3.8723   52.556   5.7708   73.582   5.2228   72.026   4.0061   85.455   3.0559 -13.42931 5.038535 
1 1 1    3    9   45 o   55.575   3.6629   31.581   4.0631   34.513   5.9152   28.962   5.5907   58.032   5.0965   53.118   5.2625 4.913277 7.325852 
1 1 1    3    9   46 f   37.156   4.8121   14.833   3.4603   15.316   4.6197   14.216   5.2227   38.343   6.0243   35.969   7.5055 2.373650 9.624139 
1 1 1    3    9   47 f   38.094   4.4194   15.780   3.2074   12.067   4.5916   19.318   4.4823   33.030   7.1525   43.159   5.1929 -10.12904 8.838814 
1 1 1    3    9   48 o   15.884   5.1153  -2.0184   3.4639  -3.5996   5.9233  -1.1967   4.2701   16.505   7.6257   15.264   6.8200 1.240664 10.23050 
1 1 1    3    9   49 o   23.320   5.7465   5.9139   3.3434   4.2989   5.1349   7.1024   4.4052   21.659   8.3541   24.982   7.8928 -3.323122 11.49292 
1 1 1    3    9   50 o   18.846   5.7983   0.8290   4.0360   0.6348   5.2980   1.0974   6.2303   18.077   7.8604   19.614   8.5262 -1.536730 11.59666 
1 1 1    3    9   51 o   21.848   9.7010   0.0000   0.0000  ?   ?    1.6630   8.5114  ?   ?    21.848   9.7010      ?      ? 
1 1 1    3    9   52 o   15.841   5.3457  -5.7814   4.7877  -2.8575   6.5066  -9.2335   7.0699   16.833   7.8594   14.850   7.2480 1.983087 10.69131 
1 1 1    3    9   53 o   23.350   6.9110   5.3280   5.0618   3.6849   6.0989   8.9654   9.0742   20.672   8.6896   26.028   10.749 -5.356289 13.82196 
1 1 1    3    9   54 o   19.991   6.1868   1.2085   5.3464   7.0772   6.5443 -10.5676   9.2704   23.458   9.3309   16.524   8.1264 6.934036 12.37359 
1 1 1    3   10    0 o   72.307   1.2119   52.499   1.7432   50.829   2.5606   53.942   2.3797   71.224   1.8001   73.389   1.6231 0.000000 0.000000 
1 1 1    3   10    1 o  465.086   2.4839  2163.68   22.845  2160.87   30.125  2167.47   35.047  464.750   3.2410  465.423   3.7651 -0.6730347 4.967881 
1 1 1    3   10    2 o   87.902   0.8726   76.808   1.5148   80.121   2.3564   74.474   1.9775   89.507   1.3163   86.296   1.1458 3.211021 1.745126 
1 1 1    3   10    3 o  381.156   2.0623  1453.93   15.561  1449.24   23.743  1457.47   20.604  380.606   3.1191  381.707   2.6989 -1.100708 4.124675 
1 1 1    3   10    4 o  626.054   3.5376  3922.48   44.281  3981.76   63.583  3866.64   61.704  630.640   5.0411  621.467   4.9644 9.172974 7.075176 
1 1 1    3   10    5 o  331.364   2.0945  1092.41   13.024  1116.00   22.892  1081.11   15.837  333.971   3.4272  328.756   2.4086 5.214905 4.188964 
1 1 1    3   10    6 o  635.208   3.8108  4033.69   45.559  4061.64   79.329  4019.93   55.651  636.693   6.2298  633.724   4.3908 2.969666 7.621638 
1 1 1    3   10    7 o  123.366   1.1925  151.855   2.9389  144.279   4.0411  160.360   4.2818  120.107   1.6823  126.624   1.6907 -6.516609 2.385083 
1 1 1    3   10    8 o  226.920   1.5075  514.951   6.8405  520.509   9.7729  509.611   9.5780  228.120   2.1420  225.720   2.1216 2.400269 3.014923 
1 1 1    3   10    9 o  263.743   1.5497  696.096   8.0605  697.782   10.561  693.744   12.475  264.130   1.9992  263.355   2.3685 0.7754822 3.099451 
1 1 1    3   10   10 o  332.350   1.7080  1104.82   11.353  1100.06   16.017  1109.63   16.094  331.631   2.4149  333.069   2.4160 -1.437897 3.415952 
1 1 1    3   10   11 o  225.751   1.2692  509.396   5.7277  519.018   8.2538  500.458   7.9547  227.806   1.8116  223.696   1.7780 4.109772 2.538344 
1 1 1    3   10   12 o  484.041   2.9183  2349.80   26.837  2362.14   33.173  2326.41   45.655  485.928   3.4134  482.155   4.7345 3.773071 5.836666 
1 1 1    3   10   13 o  178.971   1.2159  321.562   4.3306  305.596   6.3533  335.418   5.9186  174.805   1.8173  183.137   1.6159 -8.332581 2.431774 
1 1 1    3   10   14 o  449.125   2.2519  2017.58   20.227  2026.08   28.761  2009.27   28.453  450.059   3.1952  448.190   3.1742 1.869965 4.503894 
1 1 1    3   10   15 o  565.452   3.4341  3196.69   36.471  3206.62   63.709  3191.85   44.480  566.047   5.6276  564.856   3.9373 1.191162 6.868146 
1 1 1    3   10   16 o  170.259   1.2738  288.932   4.2828  295.922   6.6386  283.949   5.6053  172.016   1.9297  168.502   1.6633 3.513824 2.547552 
1 1 1    3   10   17 o  216.771   1.4273  470.362   6.1543  474.057   8.2999  465.850   9.1724  217.719   1.9061  215.823   2.1250 1.895233 2.854593 
1 1 1    3   10   18 o  324.925   1.8970  1059.04   12.247  1085.29   16.523  1027.04   18.244  329.410   2.5080  320.440   2.8467 8.970184 3.793960 
1 1 1    3   10   19 o  253.259   1.4931  640.799   7.5544  655.301   10.992  627.819   10.399  255.971   2.1472  250.547   2.0753 5.423935 2.986199 
1 1 1    3   10   20 o  504.645   2.7337  2550.99   27.349  2524.20   41.404  2571.73   36.427  502.274   4.1217  507.015   3.5923 -4.741486 5.467388 
1 1 1    3   10   21 o  371.202   1.9634  1377.54   14.570  1400.65   20.991  1356.05   20.238  374.204   2.8048  368.199   2.7483 6.004669 3.926834 
1 1 1    3   10   22 o  284.627   1.6393  810.297   9.3316  800.696   13.191  819.916   13.203  282.939   2.3310  286.315   2.3057 -3.376312 3.278679 
1 1 1    3   10   23 o   92.119   1.9326   84.972   3.5484   83.829   5.2205   85.954   4.8376   91.541   2.8514   92.697   2.6094 -1.155746 3.865161 
1 1 1    3   10   24 o   85.679   1.8587   73.475   3.1817   72.594   4.5918   74.289   4.4127   85.184   2.6953   86.175   2.5603 -0.9906311 3.717492 
1 1 1    3   10   25 o   86.477   2.1210   75.500   3.6244   69.727   5.4407   80.105   4.8596   83.474   3.2589   89.480   2.7155 -6.006180 4.241983 
1 1 1    3   10   26 o  261.913   1.7142  686.019   8.8656  687.875   13.678  684.674   11.642  262.210   2.6083  261.616   2.2250 0.5935364 3.428383 
1 1 1    3   10   27 o   60.883   2.3346   37.219   2.8338   34.777   4.0758   39.504   3.9427   58.941   3.4575   62.824   3.1379 -3.883213 4.669126 
1 1 1    3   10   28 o  114.872   1.6794  132.388   3.8374  135.781   5.2033  128.340   5.6821  116.494   2.2333  113.249   2.5087 3.244843 3.358726 
1 1 1    3   10   29 o  134.155   1.4615  179.987   3.9161  181.490   5.6971  178.641   5.3920  134.684   2.1150  133.626   2.0176 1.058304 2.922970 
1 1 1    3   10   30 o  163.109   1.4345  266.328   4.6763  262.233   6.7108  270.192   6.5199  161.888   2.0727  164.330   1.9838 -2.442429 2.869039 
1 1 1    3   10   31 o  243.198   1.6664  592.923   8.0761  604.176   11.023  579.881   11.867  245.703   2.2431  240.693   2.4651 5.010590 3.332899 
1 1 1    3   10   32 o   96.150   1.8340   92.723   3.4680   91.625   5.4059   93.490   4.5208   95.656   2.8257   96.645   2.3389 -0.9894028 3.668097 
1 1 1    3   10   33 o  162.910   1.5520  265.756   5.0447  267.164   6.9092  264.147   7.3831  163.378   2.1145  162.442   2.2725 0.9365082 3.104092 
1 1 1    3   10   34 o   89.281   1.9932   79.829   3.5585   79.307   4.9797   80.375   5.0870   88.984   2.7981   89.579   2.8394 -0.5950089 3.986386 
1 1 1    3   10   35 o  131.412   1.7055  172.404   4.4136  175.891   6.9029  169.993   5.7403  132.518   2.6045  130.307   2.2026 2.210907 3.411022 
1 1 1    3   10   36 o   37.272   4.1886   14.243   2.9961   17.858   4.3622   11.014   4.1222   42.112   5.1792   32.432   6.5844 9.680130 8.377275 
1 1 1    3   10   37 o   32.597   5.3461   11.064   3.3835   10.164   4.4123   12.348   5.2717   31.031   7.2358   34.164   7.8719 -3.133112 10.69223 
1 1 1    3   10   38 o  151.459   1.7044  229.768   5.1413  228.874   6.9522  230.846   7.6378  151.148   2.2998  151.770   2.5162 -0.6222534 3.408890 
1 1 1    3   10   39 o   85.788   2.4314   74.877   4.0217   69.920   6.5120   77.933   5.1133   83.415   3.9034   88.161   2.9000 -4.745796 4.862728 
1 1 1    3   10   40 o   53.301   3.9110   30.379   3.8263   24.384   6.5182   33.532   4.7263   48.907   6.6639   57.695   4.0960 -8.788036 7.822017 
1 1 1    3   10   41 o   21.882   5.6277   4.1166   3.1921   3.7713   4.6746   4.4183   4.3696   21.638   8.0650   22.127   7.8512 -0.4895630 11.25548 
1 1 1    3   10   42 o   76.744   2.8306   58.851   4.2129   57.256   5.3090   61.564   6.9230   75.424   3.5195   78.063   4.4342 -2.639420 5.661180 
1 1 1    3   10   43 o   63.619   3.1375   42.472   3.8231   34.608   5.9954   47.862   4.9632   58.340   5.1383   68.898   3.6018 -10.55806 6.274992 
1 1 1    3   10   44 o   62.367   2.7302   39.378   3.4038   39.972   4.9051   38.826   4.7271   62.811   3.9047   61.922   3.8170 0.8891830 5.460403 
1 1 1    3   10   45 o   74.306   2.8151   56.212   4.1746   59.153   5.8313   53.120   5.9790   76.350   3.8188   72.261   4.1371 4.089134 5.630147 
1 1 1    3   10   46 o   64.426   2.8489   41.900   3.6479   38.357   4.8397   46.561   5.5511   61.334   3.9454   67.519   4.1107 -6.185593 5.697715 
1 1 1    3   10   47 o   55.104   3.2841   31.457   3.5900   29.966   5.3489   32.679   4.8429   53.789   4.9722   56.420   4.2918 -2.630955 6.568262 
1 1 1    3   10   48 o   26.258   6.0032   7.5580   3.9368   2.6348   6.0318   11.211   5.1961   21.236   8.7663   31.281   8.2041 -10.04502 12.00648 
1 1 1    3   10   49 o   38.983   5.3427   16.718   4.0506   13.250   5.2733   21.709   6.3264   33.672   7.9485   44.293   7.1414 -10.62181 10.68546 
1 1 1    3   10   50 o   22.848   6.1226   5.2997   3.9765   7.2467   5.2074   2.5763   6.1588   25.003   8.5998   20.694   8.7171 4.309906 12.24514 
1 1 1    3   10   51 f   27.858   7.2962   9.8003   5.2155   11.741   8.8294   8.7604   6.4636   29.289   11.049   26.426   9.5315 2.863398 14.59244 
1 1 1    3   10   52 o   23.021   6.6206   4.9113   5.3899  -3.7576   9.0002   9.7589   6.7303   19.064   8.9846   26.979   9.7266 -7.915031 13.24125 
1 1 1    3   10   53 o   34.004   9.6550   16.031   6.8733   16.031   6.8733  ?   ?    34.004   9.6550  ?   ?       ?      ? 
1 1 1    3   10   54 o   23.023   7.0158   6.0345   5.6757   3.6112   7.1426   10.186   9.3486   20.533   9.0261   25.512   10.743 -4.979115 14.03153 
1 1 1    3   11    0 o   99.482   1.1962   98.873   2.3762   94.133   3.2797  104.111   3.4474   96.975   1.6921  101.989   1.6911 0.000000 0.000000 
1 1 1    3   11    1 o  254.731   1.3493  648.675   6.8719  637.776   9.5649  660.303   9.8794  252.521   1.8939  256.941   1.9225 -4.420197 2.698666 
1 1 1    3   11    2 o  296.871   1.5326  880.623   9.0931  904.312   13.168  859.031   12.572  300.683   2.1897  293.059   2.1449 7.623383 3.065194 
1 1 1    3   11    3 o  174.293   1.0282  303.815   3.5840  304.101   5.0420  303.523   5.0956  174.376   1.4457  174.210   1.4625 0.1659546 2.056445 
1 1 1    3   11    4 o  411.054   2.0499  1690.25   16.851  1701.70   23.978  1679.08   23.688  412.429   2.9069  409.680   2.8910 2.749237 4.099776 
1 1 1    3   11    5 o  213.562   2.0930   0.0000   0.0000  ?   ?   456.187   8.9399  ?   ?   213.562   2.0930      ?      ? 
1 1 1    3   11    6 o  337.687   2.1402  1135.59   13.593  1156.29   23.767  1125.53   16.571  339.937   3.4957  335.438   2.4700 4.499634 4.280317 
1 1 1    3   11    7 o  371.515   2.3256  1378.33   16.304  1388.92   28.248  1373.05   19.965  372.550   3.7912  370.480   2.6945 2.070404 4.651156 
1 1 1    3   11    8 o  540.977   3.0938  2929.14   33.474  2934.10   47.359  2924.19   47.320  541.435   4.3735  540.519   4.3773 0.9158325 6.187690 
1 1 1    3   11    9 o  593.726   3.3785  3528.36   40.118  3540.34   56.940  3516.55   56.533  594.725   4.7871  592.726   4.7689 1.999023 6.757073 
1 1 1    3   11   10 o  204.745   1.2658  420.025   5.1579  427.616   6.9938  410.973   7.6375  206.778   1.6911  202.712   1.8838 4.066498 2.531549 
1 1 1    3   11   11 o  380.105   2.0739  1445.86   15.634  1450.34   20.824  1440.07   23.668  380.788   2.7343  379.423   3.1190 1.365448 4.147812 
1 1 1    3   11   12 f  391.041   1.9833  1529.05   15.508  1548.35   22.218  1510.72   21.655  393.446   2.8236  388.636   2.7861 4.809479 3.966685 
1 1 1    3   11   13 o  375.545   2.0726  1411.57   15.416  1404.07   23.460  1417.28   20.452  374.660   3.1308  376.430   2.7166 -1.770172 4.145140 
1 1 1    3   11   14 o  644.906   3.4114  4161.32   43.549  4162.52   66.524  4160.41   57.610  644.961   5.1572  644.851   4.4669 0.1101074 6.822752 
1 1 1    3   11   15 o  236.605   1.5622  559.783   7.3916  566.138   10.554  553.664   10.355  237.922   2.2180  235.287   2.2006 2.635483 3.124394 
1 1 1    3   11   16 o   70.865   1.8071   51.358   2.4624   45.771   3.9571   54.889   3.1457   67.647   2.9248   74.083   2.1231 -6.435837 3.614161 
1 1 1    3   11   17 o  420.155   2.3142  1762.43   19.217  1744.35   25.244  1787.35   29.633  417.605   3.0225  422.705   3.5052 -5.099426 4.628392 
1 1 1    3   11   18 o  208.937   1.4833  436.646   6.1173  436.889   8.0287  436.310   9.4451  209.008   1.9207  208.865   2.2611 0.1429138 2.966697 
1 1 1    3   11   19 o  379.345   1.9862  1439.39   15.069  1434.49   21.305  1444.30   21.317  378.699   2.8130  379.992   2.8049 -1.292694 3.972447 
1 1 1    3   11   20 o  464.875   2.5423  2165.70   23.454  2131.44   35.293  2192.80   31.388  461.563   3.8232  468.186   3.3521 -6.622681 5.084611 
1 1 1    3   11   21 o  255.792   1.5350  654.291   7.8503  658.597   11.258  650.216   10.953  256.611   2.1935  254.973   2.1478 1.637161 3.069968 
1 1 1    3   11   22 o  291.223   1.7892  848.244   10.311  848.840   15.773  847.799   13.624  291.307   2.7073  291.139   2.3398 0.1680908 3.578325 
1 1 1    3   11   23 o  382.375   2.1723  1461.06   16.461  1449.85   21.816  1475.88   25.085  380.687   2.8653  384.064   3.2657 -3.376801 4.344540 
1 1 1    3   11   24 o  105.143   1.6474  110.464   3.4602  112.977   5.0402  108.224   4.7587  106.272   2.3714  104.014   2.2875 2.258133 3.294878 
1 1 1    3   11   25 o  249.655   1.6755  623.674   8.2635  622.492   12.715  624.539   10.873  249.443   2.5486  249.868   2.1757 -0.4248047 3.351035 
1 1 1    3   11   26 o   93.844   1.7261   87.940   3.2350   91.100   4.7308   85.166   4.4335   95.424   2.4789   92.265   2.4026 3.158653 3.452147 
1 1 1    3   11   27 o   66.725   2.1939   44.720   2.9124   42.819   4.2911   46.344   3.9657   65.402   3.2805   68.048   2.9139 -2.645950 4.387811 
1 1 1    3   11   28 o  222.804   1.8716  494.349   7.8104  489.888   9.4837  503.753   13.769  221.279   2.1429  224.329   3.0690 -3.050293 3.743123 
1 1 1    3   11   29 o  155.126   1.4213  240.559   4.4041  244.552   6.4127  236.995   6.0589  156.342   2.0509  153.911   1.9683 2.431396 2.842607 
1 1 1    3   11   30 o  125.365   1.5957  156.376   3.9365  162.234   6.1944  152.408   5.0985  127.315   2.4327  123.414   2.0656 3.900589 3.191356 
1 1 1    3   11   31 o   61.716   2.4775   38.850   2.9975   33.755   4.5233   42.840   4.0025   58.029   3.8975   65.404   3.0598 -7.374317 4.955073 
1 1 1    3   11   32 o   16.893   4.6246   0.0597   2.5433   4.4665   3.7824  -3.5768   3.4360   21.763   7.3321   12.023   5.6380 9.740231 9.249105 
1 1 1    3   11   33 o  114.831   1.5872  131.198   3.6284  140.047   5.4566  124.184   4.8579  118.278   2.3067  111.384   2.1807 6.893585 3.174321 
1 1 1    3   11   34 o  104.843   1.6876  110.131   3.5361  106.607   5.0385  113.551   4.9640  103.186   2.4414  106.500   2.3305 -3.313782 3.375211 
1 1 1    3   11   35 o  233.995   1.7211  549.791   7.9516  538.975   12.199  557.780   10.485  231.960   2.6296  236.030   2.2211 -4.069504 3.442121 
1 1 1    3   11   36 o  124.282   1.6446  154.202   4.0799  162.312   6.0026  147.238   5.5623  127.307   2.3575  121.257   2.2936 6.050514 3.289158 
1 1 1    3   11   37 o  182.784   1.7094  332.932   6.1784  323.398   8.0965  346.223   9.5597  179.689   2.2529  185.878   2.5715 -6.188202 3.418802 
1 1 1    3   11   38 o  115.281   1.8983  133.358   4.3542  134.547   5.8820  131.918   6.4763  115.865   2.5383  114.697   2.8232 1.167786 3.796538 
1 1 1    3   11   39 o   77.821   2.2950   61.345   3.5385   53.479   5.1163   68.556   4.8991   72.972   3.5056   82.671   2.9630 -9.699165 4.590097 
1 1 1    3   11   40 o   51.015   3.4275   25.682   3.4015   28.856   5.6195   23.846   4.2734   53.399   5.2617   48.630   4.3937 4.769188 6.854972 
1 1 1    3   11   41 o  127.874   1.8705  163.832   4.7739  160.420   6.5172  167.781   7.0126  126.451   2.5769  129.298   2.7118 -2.846169 3.740934 
1 1 1    3   11   42 o   26.500   5.7032   7.3012   3.3037   6.3684   4.6134   8.2831   4.7332   25.056   8.0937   27.945   8.0372 -2.888918 11.40634 
1 1 1    3   11   43 o   73.976   2.6928   55.629   3.9020   53.418   6.1055   57.157   5.0732   72.645   4.2023   75.307   3.3683 -2.662125 5.385605 
1 1 1    3   11   44 o   21.751   5.6075   4.2277   3.1787   3.6725   4.4791   4.7912   4.5119   21.004   7.8815   22.499   7.9785 -1.494677 11.21494 
1 1 1    3   11   45 o   56.218   3.0095   32.199   3.3829   32.667   4.8507   31.755   4.7203   56.609   4.2844   55.827   4.2276 0.7821350 6.018997 
1 1 1    3   11   46 o   25.744   5.5492   6.8858   3.2201   4.2041   4.2942   10.331   4.8672   21.194   7.7566   30.294   7.9378 -9.100817 11.09835 
1 1 1    3   11   47 o   28.118   5.3376   8.1164   3.4274   14.990   5.1606   2.6921   4.5845   36.696   7.2906   19.539   7.7979 17.15714 10.67523 
1 1 1    3   11   48 o   19.578   5.7266   1.4381   3.5938   4.4422   5.8714  -0.3617   4.5446   22.728   8.8985   16.427   7.2107 6.300529 11.45329 
1 1 1    3   11   49 o   18.223   5.6792  -0.1598   3.9762  -1.3089   5.1829   1.4840   6.1988   16.483   7.4333   19.962   8.5884 -3.478758 11.35848 
1 1 1    3   11   50 o   27.096   5.7863   6.7529   4.3081   16.869   6.2968  -2.1495   5.9071   37.285   8.6114   16.906   7.7311 20.37868 11.57266 
1 1 1    3   11   51 o   28.109   6.6614   10.264   4.5901   13.370   6.3716   6.9129   6.6180   31.873   9.3766   24.344   9.4645 7.528175 13.32287 
1 1 1    3   11   52 o   21.873   6.1193   2.3605   4.6603  -5.7000   6.4790   11.002   6.7084   15.416   7.3853   28.329   9.7591 -12.91303 12.23861 
1 1 1    3   11   53 o   21.271   6.5437   2.7122   5.5632   6.8018   6.8219  -5.4071   9.6122   23.743   9.4987   18.798   9.0031 4.945034 13.08749 
1 1 1    3   12    0 o   98.203   1.2557   96.561   2.4639   94.213   3.4899   98.895   3.4790   97.009   1.8001   99.396   1.7513 0.000000 0.000000 
1 1 1    3   12    1 o  206.727   1.1614  427.414   4.8017  429.451   6.8038  425.392   6.7775  207.218   1.6417  206.236   1.6431 0.9815521 2.322739 
1 1 1    3   12    2 o  468.124   2.5052  2193.19   23.210  2190.06   35.467  2195.54   30.695  467.809   3.7907  468.438   3.2763 -0.6284790 5.010365 
1 1 1    3   12    3 o  366.289   1.8487  1342.12   13.543  1338.81   19.096  1345.48   19.210  365.834   2.6099  366.743   2.6190 -0.9091187 3.697449 
1 1 1    3   12    4 o  430.779   2.1448  1856.19   18.475  1837.36   25.845  1875.87   26.420  428.547   3.0155  433.012   3.0507 -4.465179 4.289503 
1 1 1    3   12    5 o  348.524   2.3178  1212.42   15.811  1229.38   25.174  1201.36   20.317  350.515   3.5910  346.534   2.9315 3.980743 4.635666 
1 1 1    3   12    6 o  146.270   1.3018  215.571   3.6617  208.098   6.0245  219.949   4.6112  144.241   2.0884  148.298   1.5547 -4.056915 2.603519 
1 1 1    3   12    7 o  279.566   1.9641  781.335   10.806  784.598   16.876  779.068   14.068  280.052   3.0131  279.079   2.5205 0.9721985 3.928267 
1 1 1    3   12    8 o  459.141   3.2517  2109.77   29.859  2121.28   42.397  2098.45   42.059  460.382   4.6045  457.900   4.5926 2.482910 6.503326 
1 1 1    3   12    9 o  296.173   1.8471  876.407   10.932  853.878   15.099  901.234   15.850  292.178   2.5838  300.169   2.6402 -7.991089 3.694186 
1 1 1    3   12   10 o  417.646   2.5823  1752.31   20.404  1767.78   25.133  1722.40   34.947  420.391   2.9892  414.902   4.2115 5.489258 5.164540 
1 1 1    3   12   11 o   52.395   1.2623   27.485   1.3201   27.986   1.8202   26.928   1.9173   52.900   1.7204   51.890   1.8475 1.009705 2.524533 
1 1 1    3   12   12 o  511.724   2.7405  2621.68   27.788  2604.64   42.204  2634.71   36.920  510.241   4.1357  513.206   3.5970 -2.964996 5.481092 
1 1 1    3   12   13 o  237.969   1.6062  567.645   7.3379  561.779   12.201  570.969   9.1844  236.999   2.5741  238.938   1.9219 -1.939514 3.212450 
1 1 1    3   12   14 o  181.934   1.1888  331.029   4.3255  329.639   6.1286  332.409   6.1058  181.553   1.6878  182.314   1.6745 -0.7611389 2.377553 
1 1 1    3   12   15 o  706.149   3.4532  4989.06   48.767  5018.91   69.398  4959.93   68.545  708.234   4.8993  704.063   4.8678 4.170654 6.906472 
1 1 1    3   12   16 o   63.302   2.0117   38.362   2.4704   47.221   4.1566   33.524   3.0718   68.710   3.0247   57.895   2.6529 10.81493 4.023310 
1 1 1    3   12   17 o  643.680   3.1662  4144.93   40.756  4180.38   58.154  4110.70   57.134  646.383   4.4984  640.976   4.4568 5.406616 6.332376 
1 1 1    3   12   18 o  369.221   1.9393  1362.13   14.308  1395.92   20.762  1331.56   19.745  373.576   2.7788  364.865   2.7058 8.711365 3.878551 
1 1 1    3   12   19 o  188.686   1.4359  355.921   5.3635  357.137   8.1983  355.011   7.0917  188.966   2.1693  188.406   1.8820 0.5596466 2.871869 
1 1 1    3   12   20 o  483.486   2.6418  2333.92   25.217  2367.98   39.044  2309.55   33.030  486.489   4.0129  480.483   3.4371 6.005646 5.283665 
1 1 1    3   12   21 o  348.982   1.8778  1218.13   13.105  1223.06   18.666  1213.33   18.404  349.679   2.6690  348.286   2.6421 1.392944 3.755581 
1 1 1    3   12   22 o  132.596   1.5971  175.893   4.2315  175.043   6.1087  176.677   5.8671  132.288   2.3089  132.905   2.2072 -0.6172028 3.194193 
1 1 1    3   12   23 o  233.141   1.4929  543.639   6.9592  545.623   9.9730  541.755   9.7156  233.555   2.1350  232.727   2.0873 0.8279419 2.985874 
1 1 1    3   12   24 o  352.136   2.1924  1240.80   15.440  1236.05   21.894  1245.50   21.777  351.464   3.1147  352.807   3.0863 -1.343292 4.384811 
1 1 1    3   12   25 o  271.592   1.6160  737.918   8.7758  736.940   12.544  738.855   12.282  271.415   2.3108  271.770   2.2596 -0.3547058 3.231993 
1 1 1    3   12   26 o  264.192   1.7466  698.303   9.0686  698.551   14.211  698.132   11.779  264.219   2.6892  264.165   2.2294 0.5343628E-01 3.493138 
1 1 1    3   12   27 o  169.176   1.4171  286.289   4.7934  287.838   6.8665  284.816   6.6945  169.621   2.0241  168.730   1.9838 0.8913116 2.834124 
1 1 1    3   12   28 o  203.127   1.8295  411.562   6.9590  409.089   8.4544  416.758   12.254  202.210   2.0905  204.044   3.0029 -1.833542 3.658901 
1 1 1    3   12   29 o  123.015   1.4955  151.486   3.6761  149.626   5.2921  153.221   5.1102  122.283   2.1639  123.747   2.0648 -1.463989 2.990915 
1 1 1    3   12   30 o  144.880   1.4461  210.056   4.1888  209.300   5.9971  210.777   5.8531  144.624   2.0733  145.136   2.0164 -0.5121918 2.892183 
1 1 1    3   12   31 f  154.835   1.7112  239.598   5.0514  241.207   8.5649  238.740   6.2551  155.211   2.7591  154.460   2.0248 0.7510986 3.422383 
1 1 1    3   12   32 o   29.771   4.8211   9.3868   2.8164   10.689   3.8666   7.9146   4.1108   32.034   6.2582   27.507   7.3354 4.527390 9.642258 
1 1 1    3   12   33 o  168.142   1.8239  281.442   5.7716  278.271   7.0364  287.962   10.090  166.740   2.1100  169.544   2.9756 -2.803665 3.647793 
1 1 1    3   12   34 o  177.309   1.7003  314.965   6.0181  311.890   8.7646  317.708   8.2781  176.482   2.4831  178.136   2.3235 -1.653732 3.400686 
1 1 1    3   12   35 o   88.789   2.1145   78.586   3.6603   80.915   5.9131   77.139   4.6605   89.829   3.2913   87.750   2.6556 2.078926 4.229056 
1 1 1    3   12   36 o   54.369   3.1615   30.122   3.3497   27.818   5.2583   31.695   4.3455   52.558   5.0024   56.180   3.8675 -3.622200 6.323058 
1 1 1    3   12   37 o  177.748   1.7063  313.913   5.9889  300.920   7.7991  332.583   9.3492  173.326   2.2498  182.171   2.5661 -8.844955 3.412689 
1 1 1    3   12   38 o  105.955   2.1593  112.625   4.5727  112.125   6.5778  113.092   6.3613  105.721   3.1109  106.188   2.9953 -0.4673233 4.318521 
1 1 1    3   12   39 o   78.738   2.6828   62.514   4.1970   71.618   5.9922   53.746   5.8804   84.408   3.5495   73.068   4.0239 11.34007 5.365700 
1 1 1    3   12   40 o   43.530   4.1580   19.294   3.5682   18.900   5.4988   19.580   4.6897   43.086   6.3811   43.973   5.3325 -0.8867378 8.315918 
1 1 1    3   12   41 o   21.711   5.6812   3.6335   3.3978   5.7710   4.6383   1.1582   4.9914   24.247   8.1194   19.176   7.9487 5.071297 11.36248 
1 1 1    3   12   42 o   21.595   5.4457   3.4754   3.2564  -0.3523   4.6827   7.0599   4.5316   17.181   7.4291   26.009   7.9644 -8.827608 10.89146 
1 1 1    3   12   43 o   42.883   3.8691   19.024   3.2670   15.435   4.6583   22.499   4.5832   38.758   6.0096   47.009   4.8748 -8.250854 7.738135 
1 1 1    3   12   44 o   27.522   5.9132   8.1282   3.4870   8.2723   5.5700   8.0354   4.4718   27.823   8.8839   27.222   7.8065 0.6016197 11.82645 
1 1 1    3   12   45 o   21.823   5.5392   4.4491   3.1115   3.3505   4.4726   5.4794   4.3313   20.459   7.8212   23.187   7.8460 -2.728559 11.07840 
1 1 1    3   12   46 o   45.738   3.8710   21.704   3.5101   21.148   4.6429   22.447   5.3626   45.165   5.1399   46.312   5.7897 -1.146416 7.742054 
1 1 1    3   12   47 o   37.539   4.9566   15.478   3.6298   13.448   5.1076   17.549   5.1593   34.505   7.6057   40.573   6.3580 -6.068008 9.913208 
1 1 1    3   12   48 o   39.885   5.0016   16.939   3.7599   15.297   4.6579   20.008   6.3700   37.832   6.1560   41.937   7.8846 -4.104332 10.00319 
1 1 1    3   12   49 o   20.465   5.9448   1.6409   4.0130  -1.7460   5.1933   6.6605   6.3223   16.160   7.3466   24.769   9.3483 -8.608755 11.88966 
1 1 1    3   12   50 o   16.602   5.4848  -3.8620   4.5372  -3.1224   6.5090  -4.5610   6.3279   17.107   7.9382   16.097   7.5708 1.009769 10.96961 
1 1 1    3   12   51 o   19.906   6.0472   1.2655   4.5588   6.0045   6.5218  -3.2624   6.3749   23.299   9.3001   16.513   7.7321 6.786228 12.09445 
1 1 1    3   12   52 o   19.261   6.0014  -2.4501   5.5390 -22.6472   9.9132   6.7177   6.6788   14.729   7.4153   23.793   9.4382 -9.064070 12.00279 
1 1 1    3   12   53 o   29.957   6.9916   12.841   4.9383   14.646   6.8087   10.836   7.1732   32.269   9.7389   27.646   10.034 4.622684 13.98329 
1 1 1    3   13    0 o  158.126   1.4237  250.072   4.4991  253.978   6.4721  246.420   6.2587  159.320   2.0319  156.932   1.9948 0.000000 0.000000 
1 1 1    3   13    1 o  315.626   1.6271  996.432   10.271  1000.27   14.572  992.640   14.479  316.230   2.3040  315.021   2.2981 1.208954 3.254200 
1 1 1    3   13    2 o  514.104   2.5345  2644.38   26.058  2666.49   37.127  2622.91   36.583  516.221   3.5961  511.987   3.5726 4.234009 5.069041 
1 1 1    3   13    3 f  244.276   1.3241  596.802   6.4690  598.295   9.1570  595.315   9.1400  244.581   1.8720  243.971   1.8732 0.6098633 2.648227 
1 1 1    3   13    4 o  414.452   2.4027  1718.53   19.915  1712.60   28.006  1724.59   28.325  413.730   3.3845  415.174   3.4113 -1.443909 4.805389 
1 1 1    3   13    5 o  217.602   1.2234  473.523   5.3242  480.175   7.5671  467.003   7.4926  219.115   1.7267  216.089   1.7337 3.026352 2.446889 
1 1 1    3   13    6 o  337.828   2.4816  1141.79   16.766  1137.21   23.584  1146.46   23.839  337.144   3.4977  338.512   3.5212 -1.368103 4.963126 
1 1 1    3   13    7 o  401.605   2.5049  1612.63   18.998  1616.52   32.824  1610.68   23.296  401.939   4.0832  401.272   2.9028 0.6670227 5.009841 
1 1 1    3   13    8 o  339.620   2.1752  1156.22   13.994  1146.13   23.959  1161.44   17.241  338.475   3.5392  340.764   2.5298 -2.288574 4.350419 
1 1 1    3   13    9 o  142.861   1.9968  206.861   5.3096  211.806   6.4653  196.618   9.3055  145.525   2.2214  140.197   3.3187 5.327759 3.993542 
1 1 1    3   13   10 f  342.954   2.3215  1179.34   15.682  1160.05   24.289  1193.13   20.537  340.534   3.5664  345.374   2.9731 -4.840424 4.643083 
1 1 1    3   13   11 o  501.188   2.6832  2514.04   26.656  2503.81   40.449  2521.89   35.441  500.273   4.0427  502.103   3.5292 -1.829285 5.366439 
1 1 1    3   13   12 o  121.158   1.1964  142.736   2.7938  161.726   4.7365  132.603   3.4597  127.166   1.8623  115.150   1.5023 12.01594 2.392711 
1 1 1    3   13   13 o  210.604   1.2682  443.418   5.3405  451.482   7.6470  435.739   7.4618  212.473   1.7995  208.736   1.7874 3.737076 2.536326 
1 1 1    3   13   14 o  451.736   2.4566  2043.30   22.011  2057.45   29.357  2025.13   33.265  453.533   3.2365  449.940   3.6966 3.593231 4.913193 
1 1 1    3   13   15 o  135.228   1.2244  183.218   3.3045  189.596   4.5785  176.284   4.7741  137.689   1.6626  132.767   1.7979 4.922348 2.448856 
1 1 1    3   13   16 o  346.890   2.1328  1203.04   14.783  1216.31   21.431  1190.98   20.418  348.713   3.0728  345.066   2.9586 3.646667 4.265637 
1 1 1    3   13   17 o  171.648   1.2834  294.408   4.4026  300.708   6.3768  288.669   6.0859  173.401   1.8387  169.895   1.7911 3.506058 2.566898 
1 1 1    3   13   18 o  185.450   1.3268  343.793   4.9166  347.548   7.1254  340.381   6.7926  186.415   1.9112  184.484   1.8410 1.931473 2.653637 
1 1 1    3   13   19 o  206.932   1.6323  428.341   6.7482  429.516   9.3337  427.056   9.7680  207.230   2.2520  206.634   2.3636 0.5960388 3.264669 
1 1 1    3   13   20 o  268.379   1.5815  720.416   8.4888  713.068   12.004  727.765   12.005  267.010   2.2479  269.748   2.2253 -2.738068 3.163094 
1 1 1    3   13   21 o  207.458   1.6295  429.619   6.7485  444.001   9.9081  417.174   9.2169  210.689   2.3513  204.227   2.2565 6.462448 3.258964 
1 1 1    3   13   22 o  571.859   2.8561  3273.16   32.665  3272.93   46.262  3273.39   46.129  571.838   4.0451  571.880   4.0331 -0.4217529E-01 5.712156 
1 1 1    3   13   23 o  243.815   1.5262  594.583   7.4398  596.571   10.660  592.694   10.389  244.211   2.1825  243.418   2.1339 0.7932281 3.052323 
1 1 1    3   13   24 o  278.897   1.7600  774.145   9.6550  799.891   15.202  756.737   12.500  282.754   2.6881  275.040   2.2724 7.713837 3.519920 
1 1 1    3   13   25 o  314.013   1.7621  986.196   11.063  998.252   15.888  974.849   15.413  315.874   2.5149  312.152   2.4688 3.721802 3.524155 
1 1 1    3   13   26 o  190.303   1.5658  362.089   5.8301  363.456   9.2694  361.195   7.4992  190.590   2.4318  190.015   1.9733 0.5749817 3.131681 
1 1 1    3   13   27 o  159.835   1.4106  255.628   4.5071  254.103   6.4668  257.068   6.2851  159.370   2.0289  160.300   1.9604 -0.9293823 2.821246 
1 1 1    3   13   28 o   97.090   1.8090   93.940   3.4859   91.279   4.6224   97.448   5.3080   95.507   2.4199   98.674   2.6897 -3.166557 3.618064 
1 1 1    3   13   29 o   18.855   5.2103   1.9343   2.8413   0.9377   3.7480   3.2807   4.3565   16.901   6.9326   20.810   7.7800 -3.908314 10.42062 
1 1 1    3   13   30 f   32.763   4.0641   11.177   2.5608   9.3198   3.7654   12.776   3.4930   29.850   6.4886   35.675   4.8956 -5.825661 8.128264 
1 1 1    3   13   31 o  106.783   1.8090  114.032   3.8553  116.045   5.6592  112.288   5.2663  107.658   2.6283  105.908   2.4863 1.750031 3.617971 
1 1 1    3   13   32 o   34.614   3.9003   12.057   2.6988   11.956   3.8669   12.153   3.7684   34.468   5.6093   34.759   5.4207 -0.2907791 7.800570 
1 1 1    3   13   33 o   98.114   1.8784   97.002   3.6307   92.710   5.5737  100.166   4.7852   96.204   2.8968  100.024   2.3920 -3.820923 3.756740 
1 1 1    3   13   34 f  140.915   1.5304  198.986   4.3036  195.647   6.2683  201.963   5.9192  139.790   2.2420  142.040   2.0837 -2.249863 3.060778 
1 1 1    3   13   35 o   99.888   1.8011   99.833   3.5926  101.871   5.2497   98.039   4.9270  100.842   2.6029   98.935   2.4900 1.907204 3.602153 
1 1 1    3   13   36 o   82.930   2.4426   69.963   3.9840   62.725   6.0177   75.612   5.3157   79.027   3.8074   86.833   3.0609 -7.805565 4.885194 
1 1 1    3   13   37 o   83.507   2.1345   70.002   3.5625   67.965   5.0813   71.971   4.9960   82.305   3.0869   84.708   2.9489 -2.402672 4.269059 
1 1 1    3   13   38 o   76.223   2.8505   55.511   4.0767   50.630   4.8831   66.737   7.4062   71.021   3.4378   81.425   4.5479 -10.40336 5.701017 
1 1 1    3   13   39 o   21.272   5.8279   3.0365   3.4769   3.5601   5.5497   2.6983   4.4609   22.501   8.6837   20.043   7.7750 2.457966 11.65577 
1 1 1    3   13   40 o  101.215   2.2410  103.298   4.5175   93.364   6.4339  112.958   6.3445   96.372   3.3381  106.058   2.9911 -9.685890 4.482089 
1 1 1    3   13   41 o   54.612   3.1581   30.306   3.3900   37.515   4.8728   23.543   4.7192   60.999   3.9942   48.224   4.8930 12.77506 6.316245 
1 1 1    3   13   42 o   31.416   5.5069   10.591   3.4061   10.777   5.3138   10.460   4.4376   31.587   8.3021   31.246   7.2374 0.3402042 11.01386 
1 1 1    3   13   43 o   21.207   5.5106   3.8289   3.0890   4.9209   4.5286   2.8788   4.2243   22.720   7.9997   19.694   7.5812 3.025850 11.02129 
1 1 1    3   13   44 o   44.604   3.8215   21.008   3.2996   15.611   4.7810   25.916   4.5597   38.799   6.1612   50.408   4.5227 -11.60904 7.642984 
1 1 1    3   13   45 o   52.263   3.1485   27.960   3.2897   28.758   4.6414   27.155   4.6633   53.033   4.3759   51.494   4.5281 1.539604 6.296963 
1 1 1    3   13   46 o   27.067   5.4039   7.4855   3.6009   14.018   5.0833   0.9057   5.1015   35.562   7.3926   18.573   7.8840 16.98922 10.80780 
1 1 1    3   13   47 o   34.591   5.1769   13.544   3.5215   10.309   5.2048   16.276   4.7823   29.973   8.3669   39.208   6.0987 -9.234678 10.35371 
1 1 1    3   13   48 o   15.327   5.1514  -6.0253   4.3138  -4.9005   5.7670  -7.4541   6.4997   15.343   7.2195   15.312   7.3501 0.3121185E-01 10.30271 
1 1 1    3   13   49 o   24.113   6.5896   5.8794   4.5424   4.2837   6.2484   7.6679   6.6151   22.313   9.0223   25.912   9.6068 -3.599030 13.17929 
1 1 1    3   13   50 o   23.568   6.6294   5.7613   4.6998   6.4469   6.4356   4.9778   6.8797   24.127   9.3428   23.010   9.4077 1.116432 13.25871 
1 1 1    3   13   51 o   19.330   6.0306   1.2883   4.5440   0.7310   6.1509   1.9579   6.7421   18.605   8.2557   20.055   8.7929 -1.450197 12.06114 
1 1 1    3   13   52 o   25.410   7.3662   6.9228   5.5215   13.464   10.172   4.1904   6.5743   29.379   11.650   21.442   9.0181 7.937815 14.73240 
1 1 1    3   13   53 o   25.122   6.6539   7.7141   4.9078   2.2057   6.8284   13.600   7.0587   19.831   8.7619   30.414   10.016 -10.58371 13.30772 
1 1 1    3   14    0 o  356.116   2.5664  1268.60   18.270  1253.45   25.532  1284.49   26.156  353.939   3.6077  358.293   3.6509 0.000000 0.000000 
1 1 1    3   14    1 o  390.998   2.1348  1527.73   16.491  1539.80   25.428  1518.97   21.665  392.318   3.2408  389.678   2.7798 2.639893 4.269653 
1 1 1    3   14    2 o  281.067   1.4869  789.971   8.3575  800.042   11.934  780.278   11.708  282.825   2.1098  279.310   2.0959 3.514923 2.973863 
1 1 1    3   14    3 o  223.933   1.3667  499.894   6.0155  492.883   7.7886  510.259   9.4700  221.996   1.7542  225.870   2.0963 -3.873520 2.733484 
1 1 1    3   14    4 o  318.867   1.7750  1015.58   11.191  1007.73   14.731  1026.31   17.210  317.416   2.3205  320.317   2.6865 -2.901245 3.549913 
1 1 1    3   14    5 o  508.497   2.5142  2585.52   25.559  2544.19   35.536  2629.82   36.788  504.291   3.5233  512.702   3.5876 -8.411469 5.028426 
1 1 1    3   14    6 o  281.502   1.8333  789.897   9.8558  801.685   16.684  783.579   12.215  283.100   2.9467  279.903   2.1820 3.197113 3.666612 
1 1 1    3   14    7 o  483.131   3.1240  2325.26   29.424  2381.11   47.482  2290.43   37.490  487.790   4.8670  478.472   3.9177 9.317505 6.247911 
1 1 1    3   14    8 o  179.699   1.9484   0.0000   0.0000  ?   ?   322.951   7.0023  ?   ?   179.699   1.9484      ?      ? 
1 1 1    3   14    9 o  307.551   2.0222  951.776   11.848  927.217   19.957  965.142   14.723  304.458   3.2774  310.644   2.3698 -6.185516 4.044411 
1 1 1    3   14   10 o  336.659   2.3018  1135.06   15.225  1126.40   23.834  1141.03   19.788  335.564   3.5513  337.754   2.9294 -2.189758 4.603583 
1 1 1    3   14   11 o  430.684   3.0897  1855.90   26.608  1862.38   37.284  1849.17   37.984  431.453   4.3207  429.916   4.4177 1.537415 6.179362 
1 1 1    3   14   12 o  432.941   2.1890  1874.50   18.952  1894.78   27.052  1854.96   26.560  435.239   3.1078  430.643   3.0837 4.596161 4.378081 
1 1 1    3   14   13 o  538.246   2.6720  2898.09   28.764  2893.81   40.593  2902.40   40.764  537.848   3.7737  538.645   3.7839 -0.7969360 5.344020 
1 1 1    3   14   14 o  255.300   1.6063  650.673   8.0548  645.620   10.429  658.143   12.680  254.077   2.0524  256.523   2.4716 -2.446167 3.212613 
1 1 1    3   14   15 o  394.809   2.1933  1559.86   17.164  1564.60   22.818  1553.69   26.049  395.506   2.8847  394.112   3.3048 1.394104 4.386670 
1 1 1    3   14   16 o  281.191   1.6946  790.763   9.4530  790.390   12.592  791.244   14.309  281.118   2.2397  281.264   2.5437 -0.1456909 3.389151 
1 1 1    3   14   17 o  190.002   1.4963  359.364   5.5172  368.003   9.0126  354.186   6.9773  191.817   2.3493  188.188   1.8538 3.629166 2.992607 
1 1 1    3   14   18 o  399.899   2.0788  1599.38   16.624  1614.35   23.759  1585.01   23.268  401.732   2.9571  398.066   2.9226 3.665894 4.157632 
1 1 1    3   14   19 o  237.783   1.7284  564.341   8.1936  551.498   11.099  579.723   12.147  234.818   2.3633  240.748   2.5227 -5.930695 3.456790 
1 1 1    3   14   20 o  106.323   1.6447  113.321   3.4825  116.090   4.7448  110.086   5.1273  107.735   2.2020  104.910   2.4437 2.825272 3.289472 
1 1 1    3   14   21 o  216.717   1.5609  469.618   6.6929  470.863   10.250  468.693   8.8365  216.963   2.3622  216.470   2.0411 0.4926605 3.121865 
1 1 1    3   14   22 o  146.487   1.4242  214.713   4.1711  210.097   5.9320  219.227   5.8663  144.929   2.0465  148.046   1.9812 -3.116730 2.848428 
1 1 1    3   14   23 f  374.123   2.2973  1400.64   17.190  1390.85   24.258  1410.51   24.362  372.810   3.2534  375.437   3.2444 -2.626709 4.594680 
1 1 1    3   14   24 f  147.851   1.4055  218.655   4.1522  218.810   6.0049  218.512   5.7477  147.900   2.0301  147.801   1.9444 0.9869385E-01 2.811035 
1 1 1    3   14   25 o  232.337   1.4988  540.027   6.9634  539.646   9.9272  540.396   9.7702  232.256   2.1371  232.419   2.1018 -0.1630249 2.997514 
1 1 1    3   14   26 o  127.823   1.4409  163.526   3.6820  160.330   5.2503  166.618   5.1650  126.593   2.0737  129.053   2.0011 -2.460442 2.881797 
1 1 1    3   14   27 o  147.134   1.5776  215.920   4.5348  219.771   7.2652  213.462   5.8043  148.197   2.4512  146.071   1.9868 2.125732 3.155279 
1 1 1    3   14   28 o  109.144   1.6781  118.183   3.6394  110.735   4.8260  128.005   5.5417  105.194   2.2939  113.094   2.4500 -7.900368 3.356252 
1 1 1    3   14   29 o   88.567   1.9239   78.048   3.3762   75.185   4.4454   81.951   5.1900   86.665   2.5647   90.469   2.8684 -3.803619 3.847768 
1 1 1    3   14   30 o   45.444   3.1754   20.725   2.8302   20.690   4.4605   20.749   3.6617   45.397   4.9127   45.491   4.0246 -0.9357452E-01 6.350784 
1 1 1    3   14   31 o  101.996   1.7642  104.414   3.5600  102.352   5.4208  105.978   4.7206  101.098   2.6810  102.893   2.2939 -1.794792 3.528406 
1 1 1    3   14   32 o   34.728   4.5263   13.404   2.9601   19.123   4.0445   6.8063   4.3440   43.635   4.6345   25.820   7.7763 17.81507 9.052551 
1 1 1    3   14   33 o  159.221   1.8850  256.114   5.5079  248.315   9.9544  259.556   6.6123  157.409   3.1619  161.033   2.0531 -3.624451 3.770016 
1 1 1    3   14   34 o  175.455   1.5066  308.353   5.2841  298.106   7.4995  318.455   7.4463  172.555   2.1731  178.355   2.0875 -5.800323 3.013292 
1 1 1    3   14   35 o  201.890   1.5385  407.973   6.2077  411.858   8.9716  404.404   8.5983  202.808   2.2118  200.973   2.1392 1.834930 3.077060 
1 1 1    3   14   36 o  104.018   2.1413  108.499   4.4508  108.893   6.4339  108.138   6.1636  104.193   3.0875  103.843   2.9677 0.3494873 4.282535 
1 1 1    3   14   37 o  197.935   1.5928  392.456   6.3032  392.850   9.0358  392.082   8.7971  198.027   2.2815  197.843   2.2233 0.1846466 3.185585 
1 1 1    3   14   38 o   95.576   2.6290   91.567   4.9005   90.739   6.2578   92.881   7.8800   95.070   3.2911   96.082   4.1007 -1.011406 5.258047 
1 1 1    3   14   39 o   59.936   3.0821   36.014   3.6823   33.779   4.9664   38.744   5.4878   57.890   4.2895   61.983   4.4268 -4.092945 6.164168 
1 1 1    3   14   40 o   15.872   4.9030  -1.7609   3.1775   1.5365   4.1269  -6.5620   4.9797   18.125   7.3309   13.620   6.5126 4.505294 9.805943 
1 1 1    3   14   41 o   36.188   5.0909   14.040   3.5276   12.194   5.5623   15.282   4.5625   33.647   8.3052   38.730   5.8901 -5.083374 10.18185 
1 1 1    3   14   42 o   43.255   4.0896   20.003   3.3010   14.293   4.7896   25.171   4.5559   36.694   6.7815   49.816   4.5727 -13.12124 8.179121 
1 1 1    3   14   43 o   71.689   2.4472   51.932   3.5032   52.056   5.1019   51.821   4.8187   71.749   3.5554   71.629   3.3636 0.1205215 4.894382 
1 1 1    3   14   44 o   13.885   4.5909  -4.2527   3.1893  -2.7497   4.6325  -5.6070   4.3973   14.997   6.8533   12.773   6.1105 2.224953 9.181839 
1 1 1    3   14   45 o   28.448   5.7341   8.6983   3.3736   11.212   5.4230   7.1115   4.3089   31.446   8.4431   25.450   7.7609 5.996098 11.46813 
1 1 1    3   14   46 o   23.939   5.5211   5.5360   3.2091   9.5569   4.8577   2.4221   4.2748   29.019   8.0775   18.860   7.5290 10.15852 11.04229 
1 1 1    3   14   47 o   28.388   9.1406   9.2178   5.8875   9.2178   5.8875  ?   ?    28.388   9.1406  ?   ?       ?      ? 
1 1 1    3   14   48 f   16.374   5.3309  -2.6684   3.9002  -3.0096   4.9210  -2.0919   6.3959   14.945   6.9226   17.802   8.1088 -2.856192 10.66188 
1 1 1    3   14   49 o   20.106   5.9983   1.6318   4.2479  -1.4311   5.8758   4.9854   6.1483   17.342   7.8625   22.870   9.0609 -5.528170 11.99661 
1 1 1    3   14   50 o   23.018   6.4742   5.5317   4.4668   6.1984   6.3941   4.8962   6.2427   23.682   9.2833   22.354   9.0267 1.327633 12.94839 
1 1 1    3   14   51 o   21.396   6.3213   4.0745   4.5412   3.0693   6.4597   5.0566   6.3852   20.586   8.8090   22.206   9.0686 -1.620508 12.64268 
1 1 1    3   14   52 o   19.953   6.1485   2.3750   4.6134   1.6704   6.5125   3.0847   6.5362   19.432   8.5751   20.473   8.8139 -1.041126 12.29699 
1 1 1    3   14   53 o   19.399   5.9906   1.5502   4.6667   6.7133   6.6369  -3.4986   6.5631   22.782   9.2649   16.015   7.5969 6.766476 11.98129 
1 1 1    3   15    0 o  157.375   1.9704  249.591   5.5987  244.058   10.413  251.841   6.6401  156.102   3.3388  158.648   2.0935 0.000000 0.000000 
1 1 1    3   15    1 o  167.707   1.0731  280.939   3.5963  273.257   4.9652  289.417   5.2160  165.299   1.5019  170.116   1.5331 -4.817368 2.146168 
1 1 1    3   15    2 o  260.963   1.4120  681.026   7.3688  676.481   10.322  685.752   10.523  260.076   1.9843  261.851   2.0094 -1.775604 2.824070 
1 1 1    3   15    3 o  438.529   2.3744  1925.66   20.621  1937.57   27.361  1910.01   31.374  440.110   3.1084  436.947   3.5901 3.163208 4.748795 
1 1 1    3   15    4 o  333.357   1.7221  1110.81   11.476  1091.70   15.930  1131.42   16.546  330.380   2.4109  336.334   2.4598 -5.954071 3.444289 
1 1 1    3   15    5 o  356.243   1.8243  1268.86   12.995  1289.89   18.633  1248.95   18.132  359.114   2.5944  353.371   2.5656 5.743683 3.648659 
1 1 1    3   15    6 o  199.490   1.2547  397.641   4.9617  395.340   6.5832  400.667   7.5495  198.824   1.6555  200.157   1.8859 -1.332794 2.509472 
1 1 1    3   15    7 o  715.277   3.7778  5109.67   53.372  5186.07   82.507  5054.69   69.988  719.824   5.7311  710.731   4.9236 9.093384 7.555615 
1 1 1    3   15    8 o  600.204   4.7066  3606.97   45.119  3605.95  101.090  3607.23   50.420  599.943   8.4250  600.464   4.1984 -0.5213623 9.413128 
1 1 1    3   15    9 f  340.485   2.2039  1161.73   14.214  1152.89   24.345  1166.30   17.509  339.487   3.5855  341.483   2.5636 -1.995392 4.407729 
1 1 1    3   15   10 o  621.646   4.8507  3850.72   48.054  3899.07  108.331  3838.88   53.618  623.847   8.6825  619.445   4.3279 4.402893 9.701373 
1 1 1    3   15   11 o  280.623   1.9222  789.792   9.9363  793.204   11.934  782.084   17.939  281.623   2.1188  279.623   3.2078 2.000671 3.844385 
1 1 1    3   15   12 o  429.780   2.3751  1843.62   20.106  1824.96   26.185  1870.43   31.385  427.146   3.0652  432.414   3.6290 -5.268585 4.750283 
1 1 1    3   15   13 o  241.057   1.5081  581.786   7.2040  585.943   9.5805  576.378   10.928  242.051   1.9790  240.063   2.2761 1.987656 3.016137 
1 1 1    3   15   14 o  229.372   1.3790  526.168   6.3261  525.776   8.9681  526.556   8.9250  229.286   1.9557  229.457   1.9448 -0.1700897 2.758061 
1 1 1    3   15   15 o  278.814   1.6875  776.688   9.3238  771.574   12.357  783.451   14.208  277.752   2.2244  279.875   2.5383 -2.123352 3.375049 
1 1 1    3   15   16 o  674.456   3.3189  4550.15   44.754  4626.63   64.305  4478.30   62.324  679.947   4.7287  668.966   4.6582 10.98163 6.637740 
1 1 1    3   15   17 o  143.006   1.5371  204.706   4.2421  203.897   6.9787  205.181   5.3425  142.778   2.4439  143.233   1.8650 -0.4548492 3.074184 
1 1 1    3   15   18 o  319.508   1.7544  1021.06   11.211  1021.54   15.908  1020.59   15.801  319.582   2.4889  319.435   2.4733 0.1474304 3.508828 
1 1 1    3   15   19 o  384.985   2.3193  1482.74   17.857  1478.10   25.273  1487.36   25.235  384.384   3.2875  385.587   3.2723 -1.203094 4.638500 
1 1 1    3   15   20 o  189.876   1.4934  358.934   5.5955  370.628   8.7124  350.724   7.3001  192.493   2.2630  187.259   1.9492 5.233948 2.986744 
1 1 1    3   15   21 o  175.564   1.4958  307.900   5.2085  305.194   6.9187  311.439   7.9129  174.678   1.9804  176.450   2.2423 -1.772171 2.991624 
1 1 1    3   15   22 o  356.704   2.0713  1275.81   14.666  1249.99   22.018  1296.40   19.663  353.440   3.1148  359.969   2.7313 -6.528046 4.142646 
1 1 1    3   15   23 o  192.151   1.4096  369.318   5.4159  369.665   7.7382  368.984   7.5827  192.239   2.0126  192.063   1.9740 0.1759644 2.819113 
1 1 1    3   15   24 o  318.411   1.7761  1014.31   11.309  1018.41   16.147  1010.36   15.844  319.041   2.5306  317.781   2.4929 1.260437 3.552207 
1 1 1    3   15   25 o  208.226   1.4394  433.560   5.9915  439.721   8.6363  427.843   8.3191  209.650   2.0597  206.801   2.0114 2.849030 2.878885 
1 1 1    3   15   26 o  137.899   1.4265  190.259   3.9328  189.792   5.6367  190.702   5.4898  137.733   2.0462  138.065   1.9881 -0.3317566 2.853015 
1 1 1    3   15   27 o  292.227   1.8560  855.408   10.686  850.415   16.583  858.954   13.974  291.476   2.8446  292.978   2.3849 -1.502441 3.712087 
1 1 1    3   15   28 o  180.805   1.5438  326.967   5.5309  325.889   7.3334  328.390   8.4232  180.469   2.0318  181.143   2.3250 -0.6739502 3.087682 
1 1 1    3   15   29 o  137.348   1.4452  188.806   3.9656  187.989   5.7364  189.553   5.4883  137.061   2.0926  137.635   1.9938 -0.5736542 2.890379 
1 1 1    3   15   30 o   54.681   2.7246   29.984   2.9732   30.043   4.0744   29.916   4.3484   54.744   3.7213   54.618   3.9807 0.1256409 5.449271 
1 1 1    3   15   31 f  143.304   1.6048  204.932   4.5242  209.077   7.0996  202.098   5.8705  144.507   2.4565  142.100   2.0656 2.406982 3.209540 
1 1 1    3   15   32 o   31.041   4.9482   9.8400   2.9593   11.778   4.7081   8.5741   3.8048   33.500   7.2327   28.581   6.7547 4.918238 9.896364 
1 1 1    3   15   33 o  108.128   1.6709  117.068   3.6113  111.619   5.0759  122.653   5.1389  105.578   2.4039  110.678   2.3215 -5.100204 3.341874 
1 1 1    3   15   34 o   78.085   2.1019   61.134   3.2793   60.605   4.7335   61.622   4.5472   77.756   3.0438   78.414   2.8995 -0.6581497 4.203809 
1 1 1    3   15   35 o  153.041   1.5636  234.076   4.7774  242.188   7.0095  227.039   6.5286  155.508   2.2537  150.574   2.1679 4.933685 3.127154 
1 1 1    3   15   36 o   50.156   3.1466   25.358   3.1504   24.705   4.5624   25.954   4.3554   49.525   4.6061   50.786   4.2880 -1.260628 6.293138 
1 1 1    3   15   37 o   44.620   3.6310   20.074   3.2330   21.925   4.6280   18.310   4.5181   46.641   4.9614   42.599   5.3031 4.041546 7.262075 
1 1 1    3   15   38 o  109.610   2.1364  120.607   4.6831  121.540   6.6626  119.696   6.5840  110.028   3.0277  109.192   3.0149 0.8356628 4.272743 
1 1 1    3   15   39 o  149.765   2.3935  224.878   7.1693  224.878   7.1693  ?   ?   149.765   2.3935  ?   ?       ?      ? 
1 1 1    3   15   40 o   31.180   5.4849   10.235   3.4268   8.1120   4.6211   12.828   5.1079   27.690   7.9342   34.671   7.5752 -6.981026 10.96972 
1 1 1    3   15   41 o   19.059   5.3636   2.0355   3.0856   1.2358   4.4108   2.8019   4.3180   18.242   7.5079   19.877   7.6620 -1.635813 10.72730 
1 1 1    3   15   42 o   15.925   4.9613  -1.3445   3.1469  -3.3151   4.5037   0.5355   4.3990   14.447   6.6653   17.402   7.3507 -2.955136 9.922630 
1 1 1    3   15   43 o  116.604   1.9951  136.146   4.6294  129.369   6.1873  144.763   6.9775  113.354   2.7292  119.853   2.9108 -6.498711 3.990180 
1 1 1    3   15   44 o   63.341   2.7627   40.556   3.4896   44.828   5.1521   36.936   4.7434   66.412   3.8789   60.269   3.9352 6.142860 5.525478 
1 1 1    3   15   45 o   38.477   5.4928   16.763   3.7371   15.197   7.0163   17.384   4.4156   36.082   9.5658   40.872   5.4018 -4.790092 10.98557 
1 1 1    3   15   46 o   58.362   3.4071   35.750   3.8286   24.519   5.2992   48.014   5.5375   48.343   5.4808   68.381   4.0490 -20.03753 6.814203 
1 1 1    3   15   47 o   32.356   7.9494   12.052   5.1141   12.052   5.1141  ?   ?    32.356   7.9494  ?   ?       ?      ? 
1 1 1    3   15   48 o   26.238   6.3742   6.7083   4.5392   0.6716   6.1805   13.778   6.6884   19.285   8.4374   33.190   9.5567 -13.90408 12.74839 
1 1 1    3   15   49 o   36.234   6.2092   18.059   4.9975   7.2275   8.3590   24.084   6.2343   25.936   10.457   46.533   6.6987 -20.59767 12.41841 
1 1 1    3   15   50 o   24.891   6.5598   7.5738   4.4231   6.0962   6.3615   8.9566   6.1541   23.380   9.2312   26.403   9.3226 -3.022745 13.11965 
1 1 1    3   15   51 o   20.944   6.2338   3.4462   4.5216   5.7377   6.4033   1.1671   6.3859   22.799   9.1686   19.088   8.4484 3.710943 12.46753 
1 1 1    3   15   52 o   22.773   6.5289   5.6844   4.7252   3.4408   6.7757   7.8086   6.5928   20.906   8.9863   24.640   9.4739 -3.734213 13.05789 
1 1 1    3   16    0 o  429.276   3.7695  1858.26   30.620  1800.89   52.187  1888.38   37.813  424.121   6.1553  434.431   4.3530 0.000000 0.000000 
1 1 1    3   16    1 o  311.533   1.7529  972.824   10.861  992.232   14.687  949.402   16.134  314.973   2.3314  308.094   2.6183 6.879120 3.505867 
1 1 1    3   16    2 o   75.817   1.2284   56.827   1.8250   54.377   2.3339   60.683   2.9277   73.738   1.5826   77.896   1.8793 -4.157768 2.456851 
1 1 1    3   16    3 o  186.529   1.2273  346.525   4.5235  339.029   5.9235  357.010   7.0062  184.121   1.6086  188.938   1.8541 -4.817474 2.454643 
1 1 1    3   16    4 o  343.653   1.9040  1182.27   12.984  1189.87   17.343  1172.57   19.586  344.915   2.5141  342.390   2.8602 2.524475 3.808043 
1 1 1    3   16    5 o  145.851   1.0881  213.326   3.1549  218.610   4.2657  206.945   4.6874  147.851   1.4426  143.851   1.6293 3.999771 2.176120 
1 1 1    3   16    6 o  123.915   1.0491  153.586   2.5872  153.843   3.4908  153.274   3.8537  124.030   1.4072  123.800   1.5564 0.2302322 2.098293 
1 1 1    3   16    7 o  465.547   2.4053  2160.95   21.633  2194.91   35.671  2141.20   27.207  468.414   3.8076  462.681   2.9401 5.732849 4.810632 
1 1 1    3   16    8 o  444.250   2.2359  1974.20   19.864  1992.68   28.028  1955.54   28.157  446.341   3.1398  442.160   3.1841 4.181122 4.471757 
1 1 1    3   16    9 o  527.632   2.8193  2782.48   29.492  2804.22   44.846  2765.92   39.148  529.432   4.2353  525.831   3.7225 3.601440 5.638658 
1 1 1    3   16   10 o  543.989   2.9074  2960.01   31.377  2964.07   47.500  2956.86   41.792  544.306   4.3634  543.672   3.8435 0.6336670 5.814772 
1 1 1    3   16   11 o  916.104   4.4495  8400.44   81.522  8448.85  115.727  8352.76  114.856  918.723   6.2982  913.485   6.2867 5.237915 8.898903 
1 1 1    3   16   12 o  225.008   1.6717  501.605   6.4096  497.352   7.3285  515.449   13.220  223.006   1.6431  227.010   2.9118 -4.004410 3.343421 
1 1 1    3   16   13 o  773.836   4.6400  6011.02   67.859  6043.91   83.422  5946.70  116.665  777.122   5.3674  770.550   7.5702 6.571960 9.279922 
1 1 1    3   16   14 o  414.995   2.2960  1725.46   18.913  1745.68   25.324  1699.97   28.441  417.756   3.0310  412.233   3.4496 5.522247 4.592006 
1 1 1    3   16   15 o  346.375   2.2393  1205.38   14.755  1217.33   18.287  1183.08   24.976  348.863   2.6210  343.886   3.6315 4.977173 4.478533 
1 1 1    3   16   16 o  722.534   3.5464  5223.08   51.235  5301.62   73.480  5148.77   71.475  727.814   5.0480  717.254   4.9826 10.56012 7.092813 
1 1 1    3   16   17 o  289.697   1.8133  839.484   10.325  839.120   16.169  839.735   13.418  289.638   2.7912  289.756   2.3154 -0.1178589 3.626545 
1 1 1    3   16   18 f  126.506   1.4485  160.021   3.6559  160.633   5.3661  159.491   4.9944  126.731   2.1171  126.281   1.9775 0.4499359 2.897022 
1 1 1    3   16   19 o  163.000   1.5196  265.747   4.9535  265.822   6.9623  265.670   7.0492  163.023   2.1354  162.976   2.1626 0.4702759E-01 3.039211 
1 1 1    3   16   20 o  186.794   1.6433  349.230   6.1352  361.686   8.6460  336.597   8.7072  190.152   2.2735  183.436   2.3734 6.716278 3.286549 
1 1 1    3   16   21 f  164.159   1.4906  268.897   4.8410  273.990   7.4444  265.165   6.3724  165.500   2.2491  162.819   1.9569 2.680527 2.981233 
1 1 1    3   16   22 o   80.568   1.9793   65.048   3.1822   66.704   4.3892   63.213   4.6202   81.652   2.6877   79.484   2.9064 2.168388 3.958667 
1 1 1    3   16   23 o  180.293   1.4091  325.147   5.0809  326.153   7.2166  324.158   7.1547  180.569   1.9983  180.016   1.9872 0.5529480 2.818198 
1 1 1    3   16   24 o   56.437   2.4266   31.881   2.7384   32.211   3.9189   31.566   3.8282   56.723   3.4544   56.152   3.4088 0.5702324 4.853112 
1 1 1    3   16   25 f  111.960   1.4874  125.432   3.3286  124.773   4.7852  126.049   4.6331  111.674   2.1425  112.246   2.0638 -0.5713043 2.974815 
1 1 1    3   16   26 o   89.103   1.7206   79.459   3.0653   78.952   4.3828   79.945   4.2887   88.824   2.4671   89.382   2.3991 -0.5582352 3.441270 
1 1 1    3   16   27 o   71.919   1.8923   51.542   2.7158   47.848   3.6998   55.857   3.9990   69.137   2.6757   74.701   2.6767 -5.563080 3.784673 
1 1 1    3   16   28 o  161.255   1.5528  259.226   4.9550  253.587   6.5164  266.955   7.6294  159.192   2.0467  163.318   2.3358 -4.125916 3.105596 
1 1 1    3   16   29 o   63.020   2.5630   40.055   3.2076   35.184   4.5909   44.701   4.4833   59.243   3.8747   66.797   3.3560 -7.553944 5.125987 
1 1 1    3   16   30 o   63.728   2.7856   40.788   3.5400   40.000   5.1812   41.479   4.8481   63.141   4.1028   64.315   3.7691 -1.173603 5.571268 
1 1 1    3   16   31 o  177.015   1.8529  314.848   6.4413  307.980   10.058  319.624   8.3867  175.348   2.8681  178.681   2.3468 -3.332840 3.705878 
1 1 1    3   16   32 o  105.236   1.6882  111.065   3.5473  106.207   5.0880  115.659   4.9482  102.988   2.4702  107.483   2.3019 -4.494324 3.376435 
1 1 1    3   16   33 o  167.180   1.6210  280.767   5.3889  289.368   7.3072  270.511   7.9792  170.010   2.1490  164.351   2.4275 5.658813 3.242077 
1 1 1    3   16   34 o  117.652   1.6444  138.554   3.8656  140.114   5.6055  137.139   5.3378  118.280   2.3696  117.024   2.2807 1.255836 3.288817 
1 1 1    3   16   35 o  105.447   1.7762  111.523   3.7402  109.158   5.4084  113.690   5.1780  104.368   2.5910  106.526   2.4304 -2.157921 3.552475 
1 1 1    3   16   36 o   96.606   1.9186   93.546   3.7058   94.308   5.3179   92.827   5.1668   96.985   2.7416   96.226   2.6847 0.7592239 3.837203 
1 1 1    3   16   37 o   56.915   3.2182   33.396   3.5194   29.557   5.6477   35.833   4.5001   54.114   5.2183   59.716   3.7679 -5.601437 6.436415 
1 1 1    3   16   38 o   90.468   2.4969   82.662   4.3319   83.637   5.4246   80.946   7.1968   91.279   2.9715   89.657   4.0135 1.621552 4.993779 
1 1 1    3   16   39 o   41.474   5.3251   22.227   3.8741   29.531   4.7833   8.2995   6.6049   54.087   4.4218   28.861   9.6889 25.22597 10.65024 
1 1 1    3   16   40 o   46.498   3.8195   21.884   3.5342   22.622   5.3043   21.294   4.7395   47.171   5.6223   45.824   5.1714 1.347416 7.639015 
1 1 1    3   16   41 o   37.447   4.6257   15.091   3.2715   20.621   4.6354   9.6022   4.6177   45.029   5.1471   29.864   7.6873 15.16494 9.251353 
1 1 1    3   16   42 o   38.012   4.5708   15.551   3.3083   19.090   4.5884   11.719   4.7745   43.171   5.3142   32.853   7.4383 10.31723 9.141670 
1 1 1    3   16   43 o   15.801   4.8766  -1.7492   3.0831   1.9141   4.4573  -5.1095   4.2690   18.820   7.6160   12.783   6.0926 6.037884 9.753165 
1 1 1    3   16   44 o   15.252   5.0265  -4.1391   3.3570  -1.5511   6.1739  -5.2254   4.0000   18.403   8.2122   12.101   5.7984 6.302369 10.05292 
1 1 1    3   16   45 o   17.060   5.1728  -1.0615   3.2850   3.1684   5.0741  -4.1138   4.3102   20.781   8.2319   13.339   6.2664 7.442152 10.34562 
1 1 1    3   16   46 o   15.390   5.0033  -2.9308   3.5410  -2.3377   5.1014  -3.4823   4.9191   15.926   7.2510   14.854   6.8961 1.071279 10.00663 
1 1 1    3   16   47 o   27.722   7.0127   8.2896   4.3972   7.7347   5.0195   10.120   9.1177   25.965   8.4464   29.479   11.197 -3.513996 14.02535 
1 1 1    3   16   48 o   19.056   5.8125  -0.5262   4.3361   4.9096   6.1659  -5.8443   6.0988   22.855   9.0679   15.256   7.2740 7.599535 11.62491 
1 1 1    3   16   49 o   18.593   5.9579  -1.8563   5.0160  -7.8171   7.8201   2.3105   6.5382   16.613   7.9960   20.572   8.8347 -3.959436 11.91588 
1 1 1    3   16   50 o   20.279   6.0531   2.1852   4.4252  -1.9185   6.1911   6.4718   6.3275   16.978   7.8260   23.581   9.2366 -6.603041 12.10627 
1 1 1    3   16   51 o   14.220   4.8701 -10.7086   4.4880  -1.0522   6.2784 -20.7992   6.4180   17.486   7.9855   10.953   5.5771 6.532948 9.740254 
1 1 1    3   16   52 o   14.147   4.9106  -9.5163   4.7142 -10.5425   6.3076  -8.2176   7.0956   13.242   6.5353   15.051   7.3311 -1.809557 9.821177 
1 1 1    3   17    0 o  303.639   2.2820  922.383   13.854  924.133   19.693  920.669   19.494  303.923   3.2406  303.354   3.2139 0.000000 0.000000 
1 1 1    3   17    1 o  340.425   2.3238  1156.46   15.306  1148.45   19.304  1170.02   25.119  338.853   2.8484  341.997   3.6724 -3.144196 4.647618 
1 1 1    3   17    2 o  247.373   1.3836  611.918   6.8448  618.681   9.7498  605.346   9.6116  248.721   1.9600  246.026   1.9534 2.695175 2.767177 
1 1 1    3   17    3 f  132.241   1.1071  175.338   2.9098  179.215   3.9264  170.615   4.3338  133.868   1.4665  130.615   1.6590 3.252518 2.214276 
1 1 1    3   17    4 o  367.085   2.0253  1345.16   14.698  1330.78   19.321  1364.91   22.643  364.766   2.6484  369.403   3.0647 -4.636902 4.050545 
1 1 1    3   17    5 o  382.400   1.9564  1462.42   14.961  1474.72   21.321  1450.48   21.000  383.985   2.7762  380.815   2.7572 3.169464 3.912760 
1 1 1    3   17    6 o  415.989   2.1056  1730.81   17.518  1738.09   24.844  1723.62   24.705  416.859   2.9799  415.120   2.9757 1.739166 4.211215 
1 1 1    3   17    7 o  680.995   3.9472  4592.34   48.027  4749.45   92.276  4533.97   56.246  688.785   6.6985  673.204   4.1775 15.58075 7.894347 
1 1 1    3   17    8 o  245.010   1.4778  600.330   7.2410  589.657   10.202  611.164   10.279  242.815   2.1008  247.204   2.0790 -4.388794 2.955629 
1 1 1    3   17    9 o  429.224   2.1769  1842.98   18.685  1860.69   26.300  1824.93   26.552  431.308   3.0488  427.141   3.1082 4.167358 4.353848 
1 1 1    3   17   10 o  428.884   2.1787  1839.80   18.680  1837.87   26.035  1841.85   26.818  428.654   3.0368  429.115   3.1248 -0.4609070 4.357368 
1 1 1    3   17   11 o  243.522   1.4174  593.591   6.8778  599.119   9.3578  587.098   10.143  244.757   1.9116  242.287   2.0931 2.470215 2.834726 
1 1 1    3   17   12 o  279.488   1.7921  781.406   9.9656  782.534   13.433  780.024   14.862  279.715   2.4013  279.261   2.6609 0.4541016 3.584186 
1 1 1    3   17   13 o  450.889   2.7336  2018.03   21.870  1999.74   25.528  2068.45   42.397  447.129   2.8547  454.649   4.6627 -7.520599 5.467129 
1 1 1    3   17   14 o  105.142   1.3563  109.455   2.7976  105.165   3.5894  116.094   4.4656  102.545   1.7501  107.739   2.0724 -5.194397 2.712532 
1 1 1    3   17   15 o  195.536   1.4299  381.981   5.5641  386.485   8.3146  378.329   7.4879  196.577   2.1148  194.495   1.9250 2.082687 2.859709 
1 1 1    3   17   16 o  508.109   2.5595  2582.40   26.007  2611.38   37.149  2554.55   36.420  510.903   3.6356  505.315   3.6037 5.588440 5.119009 
1 1 1    3   17   17 o  467.558   2.7679  2187.40   25.882  2178.84   36.704  2195.85   36.502  466.648   3.9327  468.468   3.8959 -1.820068 5.535707 
1 1 1    3   17   18 o  236.354   1.6649  558.695   7.8696  566.186   11.209  551.412   11.052  237.916   2.3556  234.792   2.3535 3.124496 3.329805 
1 1 1    3   17   19 o  446.902   2.4785  2000.96   21.969  1980.04   33.189  2017.27   29.309  444.801   3.7308  449.004   3.2637 -4.203186 4.956901 
1 1 1    3   17   20 o  252.864   1.7980  639.088   9.0770  630.388   12.435  649.012   13.280  251.027   2.4768  254.702   2.6070 -3.675781 3.596012 
1 1 1    3   17   21 o   61.263   2.2527   37.846   2.7365   32.713   3.9183   42.734   3.8234   57.173   3.4267   65.352   2.9252 -8.179680 4.505476 
1 1 1    3   17   22 o  100.578   1.5826  101.231   3.1820   99.819   4.5492  102.584   4.4525   99.890   2.2771  101.265   2.1984 -1.375435 3.165169 
1 1 1    3   17   23 o  130.474   1.4484  170.286   3.7793  171.138   5.3882  169.462   5.3022  130.794   2.0598  130.153   2.0369 0.6414795 2.896861 
1 1 1    3   17   24 o  373.621   2.0008  1397.03   14.950  1387.16   21.042  1407.10   21.246  372.288   2.8260  374.954   2.8331 -2.666168 4.001620 
1 1 1    3   17   25 o  102.235   1.5565  104.577   3.1825  104.370   4.5090  104.783   4.4925  102.134   2.2074  102.336   2.1950 -0.2021179 3.112960 
1 1 1    3   17   26 o   89.775   1.6912   80.579   3.0351   83.303   4.3743   78.049   4.2147   91.237   2.3972   88.313   2.3862 2.923668 3.382422 
1 1 1    3   17   27 o   97.924   1.6242   96.000   3.1794   94.781   4.5497   97.164   4.4448   97.315   2.3376   98.533   2.2555 -1.218506 3.248354 
1 1 1    3   17   28 o   87.175   2.3437   76.147   4.0851   77.123   5.7317   75.140   5.8238   87.745   3.2661   86.605   3.3623 1.140083 4.687443 
1 1 1    3   17   29 o  184.062   1.4601  339.041   5.3723  339.509   7.7235  338.602   7.4775  184.183   2.0967  183.941   2.0326 0.2416992 2.920187 
1 1 1    3   17   30 o   68.946   2.3890   48.148   3.2433   51.031   4.3073   44.373   4.9286   71.370   3.0176   66.521   3.7046 4.848778 4.778013 
1 1 1    3   17   31 f  103.849   1.7540  108.500   3.6172  103.010   5.3662  113.072   4.8970  101.421   2.6455  106.278   2.3039 -4.856491 3.508049 
1 1 1    3   17   32 o   37.837   3.7003   14.399   2.7976   14.647   4.0581   14.175   3.8620   38.143   5.3196   37.531   5.1450 0.6113777 7.400587 
1 1 1    3   17   33 o  105.466   1.7061  111.352   3.5963  112.621   5.1943  110.183   4.9842  106.040   2.4492  104.891   2.3759 1.148941 3.412249 
1 1 1    3   17   34 o  176.908   1.5137  313.097   5.3496  319.095   7.7849  307.730   7.3636  178.507   2.1806  175.309   2.1002 3.198639 3.027483 
1 1 1    3   17   35 o   24.852   5.3651   6.1508   2.9928   8.3721   4.3221   4.1046   4.1482   28.173   7.5255   21.532   7.6488 6.640394 10.73018 
1 1 1    3   17   36 o  112.724   1.7827  127.473   4.0144  122.008   5.7262  132.756   5.6295  110.338   2.5948  115.109   2.4453 -4.771339 3.565463 
1 1 1    3   17   37 o   83.652   2.8169   71.222   4.1722   68.764   7.9855   72.145   4.8932   82.515   4.8388   84.788   2.8855 -2.273094 5.633847 
1 1 1    3   17   38 o   98.950   1.9481   97.888   3.8439  102.691   5.7048   93.894   5.2022  101.157   2.8198   96.743   2.6887 4.414452 3.896147 
1 1 1    3   17   39 o   68.264   2.7783   46.903   3.7491   46.589   4.9330   47.332   5.7687   68.033   3.6255   68.495   4.2110 -0.4624176 5.556696 
1 1 1    3   17   40 o   27.285   5.8221   7.9011   3.4807   9.1556   4.5940   6.2104   5.3331   29.241   7.7349   25.328   8.7038 3.912956 11.64411 
1 1 1    3   17   41 o   31.094   5.1006   10.645   3.2826   6.0016   4.8653   14.525   4.4474   24.556   8.3156   37.633   5.9090 -13.07649 10.20126 
1 1 1    3   17   42 o   68.617   2.6815   47.376   3.6677   43.416   4.9564   52.168   5.4528   65.470   3.7853   71.763   3.7992 -6.293068 5.363034 
1 1 1    3   17   43 o   64.018   2.8984   42.037   3.6539   39.677   5.5884   43.799   4.8291   62.326   4.4832   65.710   3.6746 -3.383888 5.796711 
1 1 1    3   17   44 o   26.988   5.7339   8.0971   3.3124   8.1401   5.1432   8.0667   4.3299   27.066   8.5251   26.911   7.6702 0.1543541 11.46772 
1 1 1    3   17   45 o   18.758   5.4850   1.2135   3.4992  -1.5576   5.0093   3.8543   4.8902   16.310   7.3340   21.206   8.1581 -4.896133 10.97005 
1 1 1    3   17   46 f   35.594   6.4558   14.885   4.6506   17.293   6.6620   12.597   6.4949   38.563   8.8248   32.626   9.4250 5.936142 12.91152 
1 1 1    3   17   47 o   18.001   5.8598  -3.2833   4.9843   0.2544   6.2249  -9.6033   8.3202   19.108   8.4129   16.893   8.1592 2.214977 11.71963 
1 1 1    3   17   48 o   22.124   6.6276   3.2375   5.0542   5.0326   6.1491  -0.5008   8.8737   22.904   9.0655   21.344   9.6703 1.559717 13.25512 
1 1 1    3   17   49 o   28.654   6.8070   8.5103   5.0166   19.101   8.1604   2.0764   6.3605   37.258   10.501   20.050   8.6637 17.20817 13.61393 
1 1 1    3   17   50 o   30.158   6.0645   11.832   4.4580   18.870   6.1538   4.0585   6.4669   38.923   8.1660   21.392   8.9682 17.53056 12.12899 
1 1 1    3   17   51 f   22.177   6.3998   5.0353   4.5311   3.0035   6.2337   7.3114   6.5978   20.177   8.6444   24.176   9.4396 -3.999020 12.79966 
1 1 1    3   17   52 o   22.021   6.4462   5.6007   4.6906   3.5084   6.5915   7.7472   6.6763   20.227   8.7809   23.815   9.4398 -3.588079 12.89238 
1 1 1    3   18    0 o   80.436   1.6633   64.664   2.6542   66.657   4.0084   63.107   3.5419   81.529   2.4632   79.343   2.2360 0.000000 0.000000 
1 1 1    3   18    1 o  182.454   1.4477  335.850   5.0133  342.453   6.2137  323.536   8.4857  185.048   1.6789  179.859   2.3590 5.189499 2.895460 
1 1 1    3   18    2 o  687.673   4.3346  4744.17   58.589  4793.50   76.329  4673.44   91.408  692.093   5.5144  683.252   6.6892 8.841675 8.669120 
1 1 1    3   18    3 o   48.949   1.7374   23.964   1.6996   23.948   2.4503   23.978   2.3595   48.933   2.5037   48.964   2.4094 -0.3086853E-01 3.474753 
1 1 1    3   18    4 o  231.213   1.3422  534.597   6.2064  531.043   8.7157  538.254   8.8400  230.434   1.8911  231.993   1.9052 -1.559235 2.684460 
1 1 1    3   18    5 o  540.610   2.6816  2921.27   28.976  2860.34   40.136  2987.61   41.877  534.729   3.7529  546.492   3.8314 -11.76318 5.363206 
1 1 1    3   18    6 o  389.610   2.1455  1519.30   16.588  1510.18   25.033  1526.45   22.149  388.560   3.2212  390.659   2.8349 -2.099518 4.290991 
1 1 1    3   18    7 o  458.182   2.4838  2101.60   22.572  2086.94   34.131  2113.00   30.092  456.751   3.7363  459.613   3.2737 -2.862183 4.967599 
1 1 1    3   18    8 o  526.807   2.8392  2775.26   29.645  2784.86   45.087  2767.95   39.345  527.596   4.2729  526.019   3.7398 1.576172 5.678371 
1 1 1    3   18    9 o  376.443   2.0996  1416.02   15.709  1429.74   23.622  1405.14   21.034  378.071   3.1241  374.814   2.8060 3.257477 4.199205 
1 1 1    3   18   10 o  469.863   2.3694  2208.57   22.263  2221.92   31.304  2194.91   31.670  471.301   3.3210  468.425   3.3804 2.875793 4.738813 
1 1 1    3   18   11 o  187.789   1.4000  349.381   4.9422  343.196   6.0090  362.310   8.6884  185.248   1.6219  190.330   2.2825 -5.081482 2.800017 
1 1 1    3   18   12 o  331.990   1.9266  1099.46   12.501  1088.64   16.018  1116.32   19.993  329.914   2.4277  334.066   2.9924 -4.151978 3.853287 
1 1 1    3   18   13 o  353.842   2.0314  1249.57   14.075  1238.78   18.106  1266.07   22.376  351.924   2.5724  355.760   3.1448 -3.836456 4.062873 
1 1 1    3   18   14 o  477.052   2.6171  2277.37   24.642  2280.21   32.347  2273.43   38.040  477.425   3.3877  476.679   3.9901 0.7455444 5.234253 
1 1 1    3   18   15 o  844.932   4.4609  7153.48   74.655  7183.03   99.049  7114.60  113.598  847.034   5.8468  842.829   6.7391 4.205078 8.921893 
1 1 1    3   18   16 o  614.007   3.0493  3771.95   37.440  3813.65   53.520  3731.98   52.393  617.328   4.3348  610.687   4.2897 6.641174 6.098544 
1 1 1    3   18   17 o  203.352   1.8580  415.823   7.2673  405.654   11.986  421.735   9.1388  201.367   2.9761  205.338   2.2253 -3.971497 3.716034 
1 1 1    3   18   18 o  434.133   2.4091  1888.74   20.775  1861.45   31.137  1910.63   27.891  431.284   3.6098  436.981   3.1914 -5.696442 4.818267 
1 1 1    3   18   19 o  456.723   2.8701  2054.59   24.294  2176.86   44.090  2001.28   29.111  466.240   4.7282  447.207   3.2548 19.03265 5.740210 
1 1 1    3   18   20 o  154.519   1.5334  239.835   4.5751  242.743   5.7809  234.959   7.4848  155.784   1.8554  153.253   2.4420 2.531036 3.066877 
1 1 1    3   18   21 o   75.676   1.9100   56.637   2.8597   53.096   3.7337   61.662   4.4479   72.849   2.5626   78.502   2.8330 -5.652641 3.820048 
1 1 1    3   18   22 o  143.182   1.3988  204.962   4.0043  200.355   5.5780  209.860   5.7519  141.523   1.9707  144.840   1.9856 -3.317810 2.797553 
1 1 1    3   18   23 o   63.633   2.1099   40.439   2.6802   44.060   3.8836   37.146   3.7036   66.348   2.9267   60.918   3.0399 5.430382 4.219735 
1 1 1    3   18   24 o  220.236   1.4623  485.254   6.4408  482.939   9.0747  487.605   9.1429  219.707   2.0652  220.765   2.0707 -1.058472 2.924536 
1 1 1    3   18   25 o  195.025   1.4233  380.547   5.5513  376.931   7.8524  384.160   7.8490  194.098   2.0228  195.952   2.0028 -1.853317 2.846545 
1 1 1    3   18   26 o  193.697   1.4418  375.437   5.5851  373.892   7.9437  376.947   7.8541  193.302   2.0547  194.092   2.0233 -0.7900543 2.883686 
1 1 1    3   18   27 o  203.257   1.6286  413.107   6.4796  415.296   10.291  411.670   8.3402  203.686   2.5263  202.829   2.0560 0.8567200 3.257170 
1 1 1    3   18   28 o   90.820   2.4025   82.911   4.1733   81.742   6.9891   83.559   5.2025   90.294   3.8702   91.346   2.8477 -1.052437 4.804966 
1 1 1    3   18   29 o  127.280   1.5280  162.019   3.8875  165.984   5.6145  158.368   5.3879  128.774   2.1800  125.786   2.1417 2.987045 3.056012 
1 1 1    3   18   30 o  136.647   1.9396  187.094   5.1944  187.448   6.7114  186.565   8.2032  136.829   2.4525  136.465   3.0056 0.3639374 3.879221 
1 1 1    3   18   31 o   99.881   1.8318   99.216   3.6317  105.358   5.5484   94.612   4.8037  102.560   2.7049   97.202   2.4710 5.357674 3.663657 
1 1 1    3   18   32 o  133.402   1.5419  178.232   4.1116  171.013   5.8074  185.487   5.8220  130.690   2.2218  136.115   2.1387 -5.424438 3.083886 
1 1 1    3   18   33 o  124.569   1.5896  155.384   3.9583  155.570   5.6901  155.210   5.5099  124.638   2.2827  124.500   2.2128 0.1389389 3.179166 
1 1 1    3   18   34 o  224.317   1.5842  503.754   7.0993  508.855   10.307  499.148   9.7928  225.390   2.2864  223.245   2.1933 2.145248 3.168302 
1 1 1    3   18   35 o   36.593   4.4551   14.532   3.0435   8.9256   4.4093   19.633   4.2061   29.049   7.5291   44.136   4.7649 -15.08707 8.910233 
1 1 1    3   18   36 o  232.456   1.6303  541.383   7.5773  539.809   10.834  542.889   10.601  232.120   2.3338  232.792   2.2770 -0.6717377 3.260564 
1 1 1    3   18   37 o   78.989   2.4842   63.459   3.8696   68.383   5.1923   57.308   5.8034   82.517   3.1462   75.460   3.8453 7.057259 4.968413 
1 1 1    3   18   38 o   98.252   2.1926   96.845   4.2894   95.580   5.7820   98.393   6.3969   97.559   2.9633   98.945   3.2326 -1.386017 4.385298 
1 1 1    3   18   39 o  100.780   2.1085  101.630   4.2094  104.920   6.4563   99.197   5.5516  102.164   3.1597   99.395   2.7927 2.768684 4.217016 
1 1 1    3   18   40 o   80.627   2.5300   64.554   4.0173   60.316   5.1775   70.964   6.3680   77.392   3.3450   83.862   3.7967 -6.469353 5.060041 
1 1 1    3   18   41 o   52.936   3.3801   28.691   3.5178   27.808   5.4531   29.321   4.6039   52.136   5.2297   53.735   4.2838 -1.598980 6.760215 
1 1 1    3   18   42 o   49.019   3.5793   24.130   3.4735   20.895   4.5476   28.660   5.3816   45.161   5.0349   52.877   5.0888 -7.715897 7.158631 
1 1 1    3   18   43 o   50.739   3.4585   27.036   3.4199   22.948   5.1916   30.170   4.5454   47.092   5.5121   54.387   4.1788 -7.294289 6.917071 
1 1 1    3   18   44 o   29.595   5.5372   9.8685   3.3253   9.3571   4.9818   10.280   4.4659   28.823   8.2313   30.367   7.4087 -1.543953 11.07444 
1 1 1    3   18   45 o   32.142   5.7161   11.823   3.6826   13.074   5.2309   10.594   5.1855   33.923   7.8579   30.360   8.3035 3.563656 11.43213 
1 1 1    3   18   46 o   39.446   6.8357   19.523   5.3109   15.536   9.4086   21.388   6.4339   34.780   11.564   44.111   7.2929 -9.330666 13.67149 
1 1 1    3   18   47 o   29.902   6.8470   11.494   5.1294   15.367   6.4534   4.8494   8.4530   35.359   9.0796   24.446   10.251 10.91217 13.69394 
1 1 1    3   18   48 o   18.446   6.1031  -3.4730   5.2289  -3.8590   6.3599  -2.6676   9.1857   16.497   7.7242   20.396   9.4512 -3.898752 12.20611 
1 1 1    3   18   49 o   24.674   7.0653   6.2859   5.1256   10.576   8.9778   4.2111   6.2430   27.821   10.972   21.526   8.9043 6.294897 14.13067 
1 1 1    3   18   50 o   29.906   6.7181   12.085   4.5963   9.4595   6.3389   14.995   6.6745   26.643   9.4560   33.169   9.5455 -6.526180 13.43628 
1 1 1    3   18   51 o   21.251   6.0087   2.4994   4.5236   9.9959   6.3354  -5.2977   6.4612   27.034   9.4674   15.468   7.4016 11.56675 12.01731 
1 1 1    3   19    0 o   79.614   2.6495   63.599   4.2084   63.599   4.2084   63.599   4.2084   79.614   2.6495   79.614   2.6495 0.000000 0.000000 
1 1 1    3   19    1 o  628.643   3.3391  3946.34   41.462  4002.90   64.074  3905.60   54.383  632.484   5.0653  624.802   4.3521 7.682068 6.678148 
1 1 1    3   19    2 o  308.596   1.7766  950.669   10.851  964.714   16.645  940.289   14.309  310.571   2.6797  306.621   2.3334 3.950165 3.553240 
1 1 1    3   19    3 o  547.695   3.1406  2999.22   34.388  3070.12   49.488  2933.01   47.820  553.949   4.4669  541.442   4.4159 12.50726 6.281193 
1 1 1    3   19    4 o  279.649   1.6497  782.250   9.1554  781.271   13.831  783.015   12.215  279.491   2.4743  279.807   2.1827 -0.3165283 3.299424 
1 1 1    3   19    5 o  363.248   2.0365  1309.77   14.541  1372.42   23.015  1268.15   18.759  370.416   3.1066  356.080   2.6341 14.33603 4.073018 
1 1 1    3   19    6 o   90.570   1.2253   81.992   2.2189   80.388   3.0897   83.700   3.1886   89.656   1.7231   91.484   1.7427 -1.828369 2.450698 
1 1 1    3   19    7 o  325.333   1.7311  1057.72   11.258  1083.76   16.255  1033.71   15.606  329.178   2.4690  321.488   2.4271 7.689972 3.462248 
1 1 1    3   19    8 o  245.210   1.7413  601.840   8.2571  599.578   13.517  603.187   10.429  244.837   2.7604  245.583   2.1234 -0.7465057 3.482579 
1 1 1    3   19    9 o  107.298   1.4196  117.930   2.7406  121.774   3.2616  108.696   5.0547  110.348   1.4779  104.248   2.4244 6.099251 2.839290 
1 1 1    3   19   10 f  312.829   1.8482  965.833   11.162  931.221   13.941  1027.63   18.629  305.134   2.2845  320.524   2.9060 -15.39008 3.696444 
1 1 1    3   19   11 o  303.744   2.0759  922.452   11.558  921.833   13.812  923.900   21.109  303.591   2.2748  303.897   3.4730 -0.3057556 4.151733 
1 1 1    3   19   12 o  363.293   2.0719  1318.82   14.769  1313.15   19.099  1327.27   23.295  362.332   2.6356  364.255   3.1976 -1.922882 4.143750 
1 1 1    3   19   13 o  440.171   2.2501  1936.92   19.787  1913.20   27.270  1963.29   28.754  437.330   3.1177  443.012   3.2453 -5.681519 4.500277 
1 1 1    3   19   14 f  293.080   1.6469  859.413   9.6322  863.657   13.209  854.593   14.076  293.854   2.2476  292.305   2.4077 1.549835 3.293755 
1 1 1    3   19   15 o  213.898   1.4888  452.149   5.8962  443.475   7.0705  471.952   10.684  210.577   1.6788  217.218   2.4592 -6.641678 2.977632 
1 1 1    3   19   16 o  215.228   1.9524  463.842   8.3557  467.568   11.253  459.262   12.475  216.197   2.6025  214.259   2.9112 1.937759 3.904838 
1 1 1    3   19   17 o   88.140   1.5354   76.682   2.6833   70.306   3.5240   85.480   4.1394   83.838   2.1017   92.442   2.2389 -8.603951 3.070814 
1 1 1    3   19   18 o   38.422   4.9298   21.701   3.2044   3.6236   6.2506   28.145   3.7321   23.812   9.2103   53.031   3.5187 -29.21907 9.859596 
1 1 1    3   19   19 o  241.875   1.6169  583.528   7.7397  596.849   11.895  573.747   10.193  244.256   2.4349  239.493   2.1279 4.762497 3.233706 
1 1 1    3   19   20 o  294.635   1.6805  868.241   9.9008  878.865   14.173  858.117   13.836  296.394   2.3910  292.876   2.3621 3.517975 3.361025 
1 1 1    3   19   21 o  225.607   1.8438  503.704   7.6711  495.120   9.1741  523.655   13.986  222.472   2.0619  228.742   3.0572 -6.270340 3.687514 
1 1 1    3   19   22 o  336.218   1.8476  1131.21   12.424  1128.76   17.532  1133.69   17.608  335.851   2.6101  336.584   2.6157 -0.7326355 3.695219 
1 1 1    3   19   23 o   41.762   2.9597   17.464   2.4713   17.975   3.5436   16.980   3.4482   42.356   4.1831   41.167   4.1881 1.188320 5.919319 
1 1 1    3   19   24 o   80.849   1.7423   65.575   2.8027   73.844   3.9865   57.494   3.9410   85.905   2.3203   75.794   2.5998 10.11067 3.484655 
1 1 1    3   19   25 o  126.305   1.6449  160.296   4.0557  156.656   6.4452  162.681   5.2183  125.102   2.5760  127.508   2.0463 -2.405579 3.289810 
1 1 1    3   19   26 o   90.954   1.7204   82.752   3.1224   75.316   4.3515   90.644   4.4830   86.742   2.5083   95.166   2.3554 -8.423500 3.440829 
1 1 1    3   19   27 o  158.055   1.5095  250.272   4.7455  252.653   6.4019  247.368   7.0701  158.897   2.0145  157.213   2.2486 1.683640 3.018990 
1 1 1    3   19   28 o  202.069   1.7701  408.786   7.1471  409.609   10.333  408.031   9.8965  202.259   2.5543  201.879   2.4511 0.3796539 3.540102 
1 1 1    3   19   29 o   68.183   2.3076   46.418   3.1313   48.237   4.7031   44.970   4.1966   69.373   3.3898   66.994   3.1321 2.378967 4.615253 
1 1 1    3   19   30 o  256.609   1.6242  659.117   8.3342  664.503   11.917  653.960   11.660  257.633   2.3127  255.585   2.2811 2.048080 3.248396 
1 1 1    3   19   31 o  100.293   2.0182  100.922   4.0427  105.717   5.6739   95.979   5.7615  102.723   2.7618   97.864   2.9436 4.858086 4.036366 
1 1 1    3   19   32 o   15.800   4.7234  -1.1698   2.7989   2.4243   4.0150  -4.5675   3.9038   19.122   7.3847   12.477   5.8913 6.645045 9.446767 
1 1 1    3   19   33 o   83.979   2.0159   70.755   3.3827   69.077   4.8547   72.339   4.7160   83.005   2.9243   84.953   2.7756 -1.948021 4.031849 
1 1 1    3   19   34 o   73.170   2.2467   53.723   3.2873   53.774   4.6862   53.675   4.6126   73.202   3.2009   73.138   3.1534 0.6385040E-01 4.493302 
1 1 1    3   19   35 o  101.733   1.8737  103.728   3.8120  103.677   5.4248  103.777   5.3579  101.707   2.6669  101.759   2.6326 -0.5198669E-01 3.747388 
1 1 1    3   19   36 o   51.091   3.6519   26.595   3.6966   22.654   5.2627   30.433   5.1935   47.281   5.5654   54.902   4.7298 -7.621120 7.303720 
1 1 1    3   19   37 o   98.945   2.1436   98.574   4.2166  101.003   5.7026   95.643   6.2632  100.318   2.8422   97.572   3.2095 2.746307 4.287113 
1 1 1    3   19   38 o   77.829   3.1658   61.800   4.7075   59.022   7.8283   63.374   5.8919   76.325   5.1283   79.334   3.7133 -3.009781 6.331522 
1 1 1    3   19   39 o   42.196   3.9850   18.112   3.3557   19.782   4.8161   16.537   4.6783   44.107   5.4595   40.285   5.8064 3.822121 7.970025 
1 1 1    3   19   40 o   45.293   4.0993   20.988   3.7080   20.529   5.0880   21.508   5.4152   44.787   5.6802   45.798   5.9120 -1.011074 8.198560 
1 1 1    3   19   41 o   72.375   2.5105   53.069   3.5850   52.368   5.5209   53.580   4.7141   71.893   3.8397   72.858   3.2352 -0.9650269 5.020901 
1 1 1    3   19   42 o   50.604   3.2580   26.323   3.2783   23.810   4.7230   28.660   4.5540   48.188   4.9006   53.020   4.2946 -4.832561 6.516084 
1 1 1    3   19   43 o   35.894   4.8020   13.948   3.3398   13.581   5.0839   14.227   4.4298   34.963   7.4873   36.825   6.0148 -1.861908 9.604049 
1 1 1    3   19   44 o   23.806   5.8916   5.7168   3.5281   3.8472   4.9075   7.7168   5.0757   21.258   8.1737   26.355   8.4872 -5.097076 11.78313 
1 1 1    3   19   45 o   31.047   6.1408   11.273   3.9638   12.171   5.1916   10.019   6.1377   32.658   8.0006   29.436   9.3183 3.222698 12.28169 
1 1 1    3   19   46 o   22.590   6.1216   3.6302   4.3419   9.0042   6.0263  -2.1711   6.2613   27.589   9.2548   17.590   8.0152 9.999506 12.24318 
1 1 1    3   19   47 o   20.104   5.9747   2.2696   4.0346   3.3716   6.1806   1.4513   5.3258   21.418   8.8596   18.791   8.0183 2.627663 11.94931 
1 1 1    3   19   48 o   32.281   6.2486   13.505   4.5084   18.848   6.1707   7.3881   6.6030   39.501   8.0897   25.061   9.5256 14.43962 12.49718 
1 1 1    3   19   49 o   19.587   5.9143   2.4729   4.0792   1.9454   5.4764   3.1305   6.1139   18.796   8.0791   20.379   8.6397 -1.583162 11.82863 
1 1 1    3   19   50 o   17.057   5.5375  -1.9934   4.4121   1.3385   6.1267  -5.5828   6.3592   18.869   8.3230   15.245   7.3064 3.624232 11.07503 
1 1 1    3   19   51 o   19.921   6.0591   2.3656   4.5624   6.0611   6.3431  -1.5954   6.5671   22.593   9.1091   17.248   7.9922 5.345301 12.11817 
1 1 1    3   20    0 o  301.266   2.3203  907.637   13.974  888.862   19.496  927.472   20.038  298.063   3.2713  304.469   3.2916 0.000000 0.000000 
1 1 1    3   20    1 o  157.482   1.3337  248.119   4.1166  247.574   6.5013  248.484   5.3188  157.336   2.0660  157.628   1.6871 -0.2917786 2.667390 
1 1 1    3   20    2 o  234.301   1.4814  549.904   6.8932  556.657   9.2491  541.466   10.339  235.924   1.9602  232.679   2.2217 3.244644 2.962787 
1 1 1    3   20    3 f  166.925   1.7539   0.0000   0.0000  ?   ?   278.663   5.8555  ?   ?   166.925   1.7539      ?      ? 
1 1 1    3   20    4 o  610.030   3.4814  3722.98   42.469  3776.55   60.670  3671.51   59.470  614.331   4.9379  605.729   4.9089 8.601624 6.962785 
1 1 1    3   20    5 o  579.946   3.0965  3366.19   35.588  3357.81   54.075  3372.59   47.268  579.287   4.6673  580.604   4.0706 -1.316284 6.193029 
1 1 1    3   20    6 o  230.372   1.6176  530.910   7.4476  556.156   10.570  506.021   10.495  235.812   2.2412  224.931   2.3330 10.88095 3.235129 
1 1 1    3   20    7 o  512.230   3.1147  2627.30   30.234  2619.36   51.797  2631.40   37.236  511.594   5.0623  512.867   3.6302 -1.273102 6.229373 
1 1 1    3   20    8 f  380.827   2.1295  1448.76   16.052  1464.24   24.589  1437.26   21.191  382.590   3.2135  379.063   2.7952 3.526703 4.259048 
1 1 1    3   20    9 o  194.123   1.4211  375.808   5.2895  373.122   6.5890  380.675   8.8709  193.154   1.7056  195.092   2.2735 -1.937851 2.842193 
1 1 1    3   20   10 o  216.664   1.7570  460.383   6.6106  451.426   7.6078  487.991   13.357  212.456   1.7904  220.872   3.0236 -8.415283 3.513942 
1 1 1    3   20   11 o  283.545   1.6059  804.906   9.0925  820.315   12.584  788.073   13.152  286.388   2.1970  280.701   2.3428 5.687531 3.211750 
1 1 1    3   20   12 o  310.688   1.7097  965.247   10.594  962.551   14.448  968.383   15.582  310.221   2.3286  311.155   2.5039 -0.9338074 3.419338 
1 1 1    3   20   13 o  289.366   1.6330  836.643   9.4111  828.486   12.708  846.549   14.004  287.808   2.2078  290.924   2.4069 -3.115479 3.266090 
1 1 1    3   20   14 o  100.813   1.4430   98.655   2.6824   94.244   3.1884  109.337   4.9622   97.074   1.6422  104.552   2.3731 -7.477921 2.885914 
1 1 1    3   20   15 o  290.293   1.7775  844.921   10.150  853.940   13.246  832.094   15.797  292.183   2.2667  288.403   2.7387 3.779572 3.555067 
1 1 1    3   20   16 o  193.602   1.4957  373.810   5.5320  371.208   6.8610  378.646   9.3525  192.649   1.7807  194.555   2.4036 -1.905457 2.991328 
1 1 1    3   20   17 o  103.279   1.6390  102.724   3.0966   97.328   3.6527  116.510   5.8382   98.644   1.8515  107.914   2.7050 -9.270607 3.277969 
1 1 1    3   20   18 o  182.140   1.9484   0.0000   0.0000  ?   ?   331.836   7.0976  ?   ?   182.140   1.9484      ?      ? 
1 1 1    3   20   19 o  148.125   1.3585  219.489   4.0189  219.817   5.5396  219.124   5.8393  148.243   1.8684  148.007   1.9727 0.2361450 2.717038 
1 1 1    3   20   20 o   93.981   1.6648   88.634   3.0685   89.758   3.9811   86.988   4.8164   94.723   2.1015   93.240   2.5828 1.482445 3.329700 
1 1 1    3   20   21 o   62.961   2.3571   39.836   2.7977   40.139   3.4327   39.236   4.8286   63.332   2.7101   62.591   3.8573 0.7409668 4.714116 
1 1 1    3   20   22 o   61.854   2.2035   38.455   2.6653   39.060   3.4411   37.549   4.2137   62.472   2.7542   61.237   3.4405 1.234528 4.407056 
1 1 1    3   20   23 o  145.899   1.3764  212.980   4.0160  214.599   5.6504  211.327   5.7090  146.460   1.9290  145.338   1.9640 1.121933 2.752892 
1 1 1    3   20   24 o  127.660   1.3856  162.701   3.5282  158.441   4.7922  167.743   5.2136  125.841   1.9041  129.479   2.0133 -3.637589 2.771103 
1 1 1    3   20   25 o  207.967   1.4611  432.718   6.0761  436.422   8.6895  429.174   8.4995  208.837   2.0805  207.097   2.0521 1.739639 2.922190 
1 1 1    3   20   26 o   77.601   2.0054   60.490   3.0939   62.258   4.1895   58.369   4.5884   78.859   2.6563   76.343   3.0051 2.515511 4.010836 
1 1 1    3   20   27 o  227.074   1.7649  515.950   8.0086  509.639   11.072  522.875   11.598  225.623   2.4536  228.525   2.5376 -2.902039 3.529833 
1 1 1    3   20   28 o   33.265   4.8506   11.608   3.1112   12.003   4.2340   11.144   4.5869   33.953   6.4676   32.576   7.2308 1.377293 9.701279 
1 1 1    3   20   29 o   72.499   2.5849   52.723   3.6799   52.617   5.7779   52.795   4.7732   72.419   3.9892   72.580   3.2882 -0.1601105 5.169729 
1 1 1    3   20   30 o   73.069   2.1262   53.511   3.1068   53.056   4.4170   53.956   4.3707   72.760   3.0353   73.378   2.9782 -0.6174316 4.252428 
1 1 1    3   20   31 o   98.282   2.0371   96.683   4.0008   94.108   5.5205   99.532   5.8063   96.908   2.8483   99.656   2.9131 -2.748650 4.074225 
1 1 1    3   20   32 o   48.747   3.0430   24.020   2.9459   20.902   4.1883   27.073   4.1443   45.581   4.5943   51.913   3.9916 -6.332512 6.086084 
1 1 1    3   20   33 o  193.270   1.5425  373.881   5.9585  380.315   8.6133  367.976   8.2516  194.860   2.2101  191.681   2.1524 3.179138 3.085075 
1 1 1    3   20   34 o   46.693   3.4058   22.252   3.1341   18.295   4.4997   25.980   4.3677   42.573   5.2846   50.813   4.2979 -8.239517 6.811677 
1 1 1    3   20   35 o  154.424   1.8150  238.768   5.5961  243.718   8.1913  234.434   7.6633  155.915   2.6269  152.934   2.5054 2.980881 3.630094 
1 1 1    3   20   36 o   99.198   1.9213   98.216   3.7994  110.040   5.5814   88.005   5.1865  104.740   2.6644   93.656   2.7689 11.08363 3.842662 
1 1 1    3   20   37 o   55.446   3.2511   31.951   3.4916   36.036   4.6068   26.438   5.3522   59.814   3.8510   51.078   5.2393 8.736172 6.502277 
1 1 1    3   20   38 o   30.961   5.4745   8.8133   3.5715   17.369   5.8876   3.8319   4.4925   40.466   7.5555   21.456   7.9245 19.01026 10.94909 
1 1 1    3   20   39 o   88.128   2.1029   78.076   3.7031   78.674   5.3636   77.531   5.1188   88.440   3.0323   87.815   2.9145 0.6253052 4.205892 
1 1 1    3   20   40 o   39.926   3.9909   16.346   3.1784   18.043   4.5854   14.777   4.4098   41.950   5.4653   37.902   5.8173 4.048058 7.981847 
1 1 1    3   20   41 o   19.919   5.4781   2.5630   3.2770  -0.0792   4.8998   4.7013   4.4078   17.608   7.6062   22.230   7.8857 -4.622322 10.95618 
1 1 1    3   20   42 f   41.024   3.8289   17.345   3.1363   18.784   4.5571   16.049   4.3231   42.655   5.3418   39.393   5.4871 3.261902 7.657851 
1 1 1    3   20   43 o   38.687   4.8468   16.265   3.6332   18.934   5.1327   13.585   5.1436   42.459   6.0443   34.915   7.5784 7.543587 9.693573 
1 1 1    3   20   44 f   34.238   5.3005   13.185   3.6403   9.0733   5.1402   17.323   5.1560   28.173   8.4538   40.303   6.3966 -12.13013 10.60109 
1 1 1    3   20   45 o   35.704   6.0852   15.054   4.3052   16.500   5.8854   13.390   6.3140   37.908   8.0104   33.500   9.1626 4.407742 12.17047 
1 1 1    3   20   46 o   17.259   5.5517  -2.0116   4.2340  -0.3875   6.0325  -3.5884   5.9440   18.321   8.1482   16.196   7.5427 2.125242 11.10342 
1 1 1    3   20   47 o   18.320   6.0456  -3.5410   4.9430  -0.9975   9.0923  -4.6081   5.8894   21.181   9.6536   15.459   7.2804 5.722174 12.09115 
1 1 1    3   20   48 o   14.810   5.0012  -5.7024   4.2057  -4.2286   5.9241  -7.2001   5.9717   15.453   7.2848   14.166   6.8541 1.287202 10.00238 
1 1 1    3   20   49 o   23.562   6.7739   6.1332   5.2556   8.7557   6.3957   0.6804   9.2224   25.885   9.4670   21.238   9.6911 4.646372 13.54778 
1 1 1    3   20   50 o   22.686   6.3046   5.1709   4.5746  -0.0796   6.6336   9.9319   6.3168   18.389   8.3445   26.984   9.4532 -8.595289 12.60925 
1 1 1    3   20   51 o   18.501   5.7954   1.3104   4.4648  -2.8746   6.4850   5.0817   6.1561   16.060   7.5866   20.941   8.7629 -4.880331 11.59078 
1 1 1    3   21    0 o   54.982   2.6852   30.651   2.9048   26.352   4.0255   35.321   4.1957   50.860   4.0062   59.103   3.5766 0.000000 0.000000 
1 1 1    3   21    1 o  111.419   1.3370  123.876   2.9658  126.964   4.4349  121.379   3.9889  112.671   1.9681  110.166   1.8104 2.505043 2.674099 
1 1 1    3   21    2 o  473.086   2.9331  2238.13   26.136  2242.77   45.390  2235.82   31.967  473.410   4.7940  472.761   3.3809 0.6492920 5.866216 
1 1 1    3   21    3 o  401.484   2.0747  1612.22   16.659  1624.16   23.689  1600.55   23.431  402.954   2.9394  400.014   2.9288 2.939362 4.149446 
1 1 1    3   21    4 o  471.100   2.5613  2224.77   23.980  2262.31   32.300  2178.66   35.793  475.550   3.3961  466.651   3.8351 8.898315 5.122654 
1 1 1    3   21    5 o  231.009   1.5429  535.983   7.0387  548.781   9.3092  518.900   10.755  234.246   1.9871  227.773   2.3610 6.472534 3.085856 
1 1 1    3   21    6 o  368.686   1.9351  1359.44   14.267  1375.09   20.334  1344.25   20.024  370.776   2.7420  366.595   2.7311 4.181671 3.870109 
1 1 1    3   21    7 o  263.252   1.6354  694.025   8.5434  685.890   12.873  700.429   11.421  261.869   2.4579  264.636   2.1580 -2.767090 3.270760 
1 1 1    3   21    8 o  182.881   1.4426  334.405   5.2759  328.404   7.3869  340.654   7.5378  181.207   2.0383  184.555   2.0421 -3.348785 2.885284 
1 1 1    3   21    9 f  572.375   3.0925  3275.51   34.884  3262.39   45.558  3294.10   54.234  571.021   3.9892  573.729   4.7265 -2.707153 6.184930 
1 1 1    3   21   10 o  291.447   1.6432  849.885   9.5589  854.679   13.128  844.475   13.946  292.324   2.2455  290.570   2.3997 1.753906 3.286435 
1 1 1    3   21   11 o  745.776   3.6591  5565.85   54.569  5651.74   77.978  5483.40   76.392  751.411   5.1888  740.140   5.1606 11.27112 7.318175 
1 1 1    3   21   12 o   56.745   2.1719   32.661   2.1840   33.198   2.5639   31.241   4.1691   57.612   2.2251   55.877   3.7306 1.734680 4.343809 
1 1 1    3   21   13 o  379.807   2.0025  1442.66   15.191  1434.52   20.931  1451.72   22.083  378.679   2.7637  380.935   2.8985 -2.256195 4.004913 
1 1 1    3   21   14 o  187.427   1.4676  348.528   5.2136  342.631   6.3935  360.232   9.0074  185.087   1.7272  189.767   2.3733 -4.680191 2.935218 
1 1 1    3   21   15 o   39.592   3.0972   14.234   2.1821   12.725   2.5053   18.976   4.4414   35.658   3.5130   43.526   5.1021 -7.867805 6.194499 
1 1 1    3   21   16 f  195.542   1.5092  381.529   5.6341  379.311   6.9837  385.665   9.5348  194.738   1.7931  196.346   2.4281 -1.607086 3.018399 
1 1 1    3   21   17 o  192.041   2.0393  368.424   7.4482  370.904   12.695  367.122   9.1973  192.516   3.2972  191.566   2.4006 0.9501343 4.078546 
1 1 1    3   21   18 o  119.165   1.8714  142.401   4.4474  136.900   6.4611  147.355   6.1311  116.970   2.7618  121.360   2.5260 -4.389732 3.742775 
1 1 1    3   21   19 o  167.575   1.4534  281.456   4.8147  284.539   6.3629  277.326   7.3643  168.656   1.8863  166.494   2.2116 2.161346 2.906775 
1 1 1    3   21   20 f  133.509   1.3436  178.165   3.5813  175.943   4.9059  180.700   5.2399  132.620   1.8496  134.398   1.9494 -1.778320 2.687235 
1 1 1    3   21   21 o  218.219   1.5948  475.706   6.8338  472.512   8.8462  480.432   10.762  217.324   2.0353  219.115   2.4558 -1.790848 3.189547 
1 1 1    3   21   22 o   25.838   5.0796   7.1864   2.7630   4.6510   4.5838   8.6334   3.4627   22.916   8.0503   28.761   6.1969 -5.844604 10.15921 
1 1 1    3   21   23 o  136.145   1.4007  185.643   3.8096  190.369   5.3038  180.607   5.4754  137.939   1.9225  134.351   2.0377 3.587677 2.801491 
1 1 1    3   21   24 o   94.357   1.7425   88.034   3.2564   81.857   4.2635   96.683   5.0451   90.436   2.3572   98.277   2.5668 -7.841545 3.484901 
1 1 1    3   21   25 o  168.068   1.5048  283.478   5.0295  291.036   6.8141  274.431   7.4545  170.543   1.9978  165.592   2.2509 4.951141 3.009552 
1 1 1    3   21   26 o   40.577   3.4251   16.299   2.7446   20.440   4.1372   13.045   3.6679   45.123   4.5844   36.031   5.0899 9.091595 6.850116 
1 1 1    3   21   27 o   99.178   1.6802   98.422   3.3314   94.537   4.6579  102.491   4.7665   97.174   2.3967  101.181   2.3554 -4.007080 3.360379 
1 1 1    3   21   28 o   35.897   4.2891   13.657   2.8826   15.207   3.7264   11.348   4.5487   38.906   4.7890   32.887   7.1169 6.018906 8.578124 
1 1 1    3   21   29 o   70.332   2.4719   48.310   3.3187   53.878   5.7381   45.512   4.0682   73.273   3.9156   67.392   3.0183 5.880890 4.943885 
1 1 1    3   21   30 o   32.917   4.4015   11.132   2.8213   8.6560   3.8795   13.910   4.1103   28.681   6.8479   37.152   5.5317 -8.471289 8.803023 
1 1 1    3   21   31 o  125.876   1.6858  157.921   4.2048  164.207   6.4505  153.276   5.5447  128.032   2.5191  123.719   2.2409 4.312210 3.371553 
1 1 1    3   21   32 o   42.277   3.5135   17.972   2.9669   17.226   4.0695   18.819   4.3347   41.346   4.9213   43.209   5.0160 -1.863052 7.026993 
1 1 1    3   21   33 o   60.539   2.6651   36.832   3.2256   36.795   4.6268   36.868   4.4992   60.505   3.8235   60.573   3.7138 -0.6829453E-01 5.330285 
1 1 1    3   21   34 o   86.914   2.2753   75.590   3.9307   74.016   5.2497   77.598   5.9299   85.902   3.0556   87.927   3.3721 -2.024925 4.550555 
1 1 1    3   21   35 o   14.880   4.8391  -3.3243   3.2981  -4.7376   5.0139  -2.2464   4.3788   14.689   6.8743   15.071   6.8126 -0.3820877 9.678201 
1 1 1    3   21   36 o   97.689   1.9934   95.748   3.8910  101.598   5.5620   90.141   5.4454  100.617   2.7639   94.761   2.8732 5.856178 3.986815 
1 1 1    3   21   37 o   84.722   2.7347   73.548   4.5349   65.164   6.9265   79.839   5.9995   80.347   4.3104   89.097   3.3668 -8.750191 5.469453 
1 1 1    3   21   38 o   73.511   2.4195   54.408   3.5569   53.809   5.0406   55.002   5.0200   73.104   3.4476   73.917   3.3957 -0.8129730 4.839043 
1 1 1    3   21   39 o   34.509   4.6678   12.759   3.1143   18.386   4.4939   7.5598   4.3198   42.434   5.2951   26.584   7.6887 15.85006 9.335679 
1 1 1    3   21   40 o   49.572   3.2319   25.081   3.1932   22.660   4.5042   27.527   4.5278   47.120   4.7795   52.024   4.3516 -4.903755 6.463718 
1 1 1    3   21   41 o   29.735   5.8058   9.7828   3.5653   9.5804   5.0043   9.9913   5.0807   29.436   8.2000   30.033   8.2214 -0.5962143 11.61166 
1 1 1    3   21   42 o   51.198   3.4283   27.062   3.4712   27.001   5.3113   27.108   4.5862   51.026   5.2045   51.370   4.4638 -0.3439445 6.856551 
1 1 1    3   21   43 o   16.957   5.2394  -0.7337   3.4629   1.5939   4.8475  -3.1593   4.9485   18.780   7.8119   15.135   6.9843 3.644297 10.47884 
1 1 1    3   21   44 o   27.377   6.1220   8.4156   3.7046   8.1111   4.8041   8.8623   5.8186   26.809   8.1986   27.944   9.0939 -1.134317 12.24400 
1 1 1    3   21   45 o   24.175   9.1706   0.0000   0.0000  ?   ?    6.0047   6.1099  ?   ?    24.175   9.1706      ?      ? 
1 1 1    3   21   46 o   22.830   6.2534   4.5666   4.3245   0.6144   6.2193   8.2662   6.0173   19.242   8.4408   26.418   9.2290 -7.176413 12.50686 
1 1 1    3   21   47 f   24.495   6.8534   6.2574   5.3879  -0.4747   9.1170   9.8705   6.6790   21.197   9.6625   27.792   9.7219 -6.594782 13.70690 
1 1 1    3   21   48 o   23.426   6.4416   6.1837   4.4344   8.5481   6.2586   3.8002   6.2838   25.758   9.3704   21.093   8.8415 4.664871 12.88320 
1 1 1    3   21   49 o   14.351   4.8548  -5.4709   4.0116  -8.4003   6.0612  -3.1874   5.3514   13.697   6.6906   15.005   7.0364 -1.307865 9.709504 
1 1 1    3   21   50 o   14.672   4.9923  -6.6316   4.3831 -10.3098   6.1917  -2.9368   6.2057   13.160   6.4902   16.185   7.5874 -3.024602 9.984550 
1 1 1    3   22    0 o  423.358   3.7186  1804.12   30.046  1759.55   50.377  1828.73   37.433  419.216   6.0113  427.501   4.3791 0.000000 0.000000 
1 1 1    3   22    1 o  298.763   1.7731  894.485   10.532  909.295   14.208  876.420   15.692  301.517   2.3560  296.009   2.6505 5.507996 3.546288 
1 1 1    3   22    2 o  1019.27   6.1059 10265.34  115.007 10032.72  137.602 10804.41  209.471  1000.85   6.8743  1037.69   10.093 -36.83875 12.21177 
1 1 1    3   22    3 o  571.752   3.0844  3273.92   34.929  3250.33   53.129  3291.88   46.354  569.911   4.6612  573.594   4.0407 -3.682251 6.168795 
1 1 1    3   22    4 o  566.445   2.8213  3208.83   31.950  3159.58   44.462  3261.42   45.943  561.956   3.9560  570.935   4.0235 -8.979431 5.642549 
1 1 1    3   22    5 o  659.763   3.2538  4355.94   42.935  4358.30   60.695  4353.58   60.744  659.942   4.5985  659.584   4.6047 0.3582153 6.507645 
1 1 1    3   22    6 o  184.707   1.8292  341.549   6.7388  345.645   9.2271  336.867   9.8651  185.896   2.4818  183.517   2.6878 2.378845 3.658341 
1 1 1    3   22    7 o  327.642   1.9248  1077.40   12.521  1106.65   16.854  1041.38   18.704  332.626   2.5334  322.658   2.8984 9.968079 3.849555 
1 1 1    3   22    8 o  186.569   1.3135  348.056   4.8995  345.760   6.8303  350.489   7.0320  185.935   1.8368  187.202   1.8782 -1.266571 2.627022 
1 1 1    3   22    9 o  198.654   1.6438  394.631   6.4460  394.192   8.4581  395.240   9.9559  198.525   2.1302  198.783   2.5042 -0.2572327 3.287700 
1 1 1    3   22   10 o  432.359   2.2278  1868.84   19.240  1845.73   26.478  1894.69   28.005  429.533   3.0822  435.185   3.2175 -5.651611 4.455594 
1 1 1    3   22   11 o  287.785   1.6410  828.255   9.4181  826.215   12.836  830.633   13.862  287.404   2.2331  288.166   2.4051 -0.7618408 3.281968 
1 1 1    3   22   12 o  281.151   1.6137  791.273   9.0573  801.220   12.485  780.223   13.159  283.020   2.2057  279.281   2.3559 3.738464 3.227322 
1 1 1    3   22   13 o  349.905   2.3017  1227.18   15.034  1230.88   18.253  1219.38   26.510  350.766   2.6019  349.043   3.7975 1.723083 4.603374 
1 1 1    3   22   14 o  187.317   1.4767  348.881   5.2443  344.498   6.4395  357.512   9.0369  185.589   1.7349  189.045   2.3901 -3.456604 2.953406 
1 1 1    3   22   15 o  312.849   1.8993  975.153   11.574  961.662   14.727  996.942   18.716  310.048   2.3749  315.651   2.9647 -5.602570 3.798655 
1 1 1    3   22   16 f  205.315   1.5684  421.530   6.4132  423.441   9.5280  419.947   8.6716  205.737   2.3156  204.893   2.1161 0.8440857 3.136867 
1 1 1    3   22   17 o   41.906   3.1713   17.368   2.6341   16.039   3.4559   19.210   4.0692   40.019   4.3178   43.792   4.6461 -3.772388 6.342634 
1 1 1    3   22   18 o  220.626   1.5645  485.665   6.6432  482.185   8.3157  491.802   11.045  219.550   1.8938  221.701   2.4909 -2.151230 3.129042 
1 1 1    3   22   19 o   40.320   4.3483   18.261   2.5684   19.285   2.8693   14.133   5.7617   43.890   3.2687   36.750   8.0590 7.139446 8.696662 
1 1 1    3   22   20 o   43.849   2.6427   19.815   2.2494   22.668   2.9950   16.124   3.4069   47.584   3.1470   40.114   4.2465 7.470364 5.285475 
1 1 1    3   22   21 o   73.112   2.0253   53.129   2.8107   52.331   3.4538   54.693   4.8364   72.316   2.3880   73.908   3.2719 -1.592255 4.050656 
1 1 1    3   22   22 o   46.598   2.4545   21.674   2.2598   21.270   2.9605   22.238   3.4979   46.086   3.2120   47.111   3.7124 -1.025341 4.909081 
1 1 1    3   22   23 o  169.983   1.3909  289.142   4.7259  289.898   6.5788  288.337   6.7933  170.215   1.9325  169.752   2.0009 0.4625397 2.781777 
1 1 1    3   22   24 o  142.863   1.7165  201.872   4.5025  198.301   5.3657  210.371   8.2777  140.778   1.9057  144.947   2.8554 -4.168518 3.432977 
1 1 1    3   22   25 o  221.135   1.5012  489.418   6.6392  490.329   9.3579  488.495   9.4208  221.343   2.1139  220.927   2.1321 0.4159241 3.002397 
1 1 1    3   22   26 o  118.577   1.7190  140.800   4.0757  142.416   5.7234  139.137   5.8053  119.269   2.3994  117.884   2.4623 1.384918 3.438001 
1 1 1    3   22   27 f  194.838   1.7106  380.096   6.6639  381.298   9.3172  378.836   9.5350  195.157   2.3871  194.520   2.4509 0.6371460 3.421295 
1 1 1    3   22   28 o  152.059   1.5899  231.816   4.7941  234.122   6.3946  228.857   7.2443  152.936   2.0906  151.183   2.3959 1.752365 3.179755 
1 1 1    3   22   29 o   71.129   2.4898   51.250   3.3962   48.949   5.6054   52.584   4.2689   69.822   4.0141   72.436   2.9467 -2.613922 4.979548 
1 1 1    3   22   30 o  101.405   1.8603  102.778   3.7560  105.491   5.6140  100.579   5.0536  102.606   2.7357  100.204   2.5217 2.402260 3.720598 
1 1 1    3   22   31 o   85.544   1.9943   73.390   3.4099   74.479   4.7615   72.243   4.8855   86.201   2.7619   84.888   2.8776 1.312439 3.988568 
1 1 1    3   22   32 o   65.107   2.7936   43.965   3.4988   48.898   4.5410   36.759   5.4887   69.800   3.2529   60.414   4.5426 9.385872 5.587165 
1 1 1    3   22   33 o   91.061   1.9243   83.064   3.5021   87.509   5.0157   78.836   4.8920   93.439   2.6840   88.682   2.7582 4.757233 3.848526 
1 1 1    3   22   34 o   85.916   2.3397   74.191   4.0171   73.298   5.7796   75.025   5.5874   85.407   3.3835   86.426   3.2325 -1.018883 4.679465 
1 1 1    3   22   35 o   30.038   4.8873   9.5945   3.0829   4.7267   4.4132   14.234   4.3084   22.619   7.9036   37.456   5.7512 -14.83646 9.774611 
1 1 1    3   22   36 o   40.097   4.9099   17.153   3.7551   13.489   5.5251   20.299   5.1192   35.501   7.9766   44.692   5.7271 -9.191010 9.819721 
1 1 1    3   22   37 o   27.154   5.4491   7.7264   3.2363   4.7134   4.6111   10.651   4.5433   22.733   8.0654   31.574   7.3295 -8.840416 10.89826 
1 1 1    3   22   38 o   19.653   5.4078   2.3132   3.1654   4.3390   4.4216   0.1837   4.5335   21.954   7.8869   17.352   7.4008 4.602398 10.81555 
1 1 1    3   22   39 o   40.122   4.9085   19.169   3.4764   11.060   5.6923   23.992   4.3902   31.692   8.7140   48.552   4.5211 -16.86008 9.817019 
1 1 1    3   22   40 o   24.698   5.2861   5.9050   3.0716   10.248   4.5589   2.2943   4.1568   30.584   7.5002   18.811   7.4510 11.77302 10.57221 
1 1 1    3   22   41 o   16.882   5.1304  -1.6601   3.4125   3.1145   4.8478  -6.3500   4.8046   20.588   8.0806   13.176   6.3236 7.411551 10.26080 
1 1 1    3   22   42 o   81.717   2.5040   67.944   4.0909   68.671   5.7294   67.189   5.8430   82.185   3.4857   81.250   3.5957 0.9344482 5.007904 
1 1 1    3   22   43 o   21.128   5.7472   3.5884   3.4770   5.5016   5.0673   1.8863   4.7798   23.337   8.4373   18.919   7.8061 4.417900 11.49447 
1 1 1    3   22   44 o   22.122   6.0672   3.8051   3.9911   7.0098   5.7765   0.8780   5.5207   25.372   9.0246   18.872   8.1118 6.499851 12.13447 
1 1 1    3   22   45 o   16.691   5.3897  -4.1533   4.3237 -10.9413   6.3589   1.6830   5.8964   13.660   6.7219   19.722   8.4270 -6.062475 10.77947 
1 1 1    3   22   46 f   23.239   6.4395   5.4556   4.3672   6.0286   6.1409   4.8693   6.2120   23.787   9.1440   22.690   9.0697 1.097502 12.87909 
1 1 1    3   22   47 o   15.328   5.1179  -4.3816   4.1590  -4.4839   5.8031  -4.2734   5.9637   15.160   7.1685   15.497   7.3064 -0.3369484 10.23578 
1 1 1    3   22   48 o   15.393   5.1542  -5.4450   4.2981  -9.8050   5.9443  -0.6683   6.2220   13.077   6.4409   17.710   8.0486 -4.633367 10.30845 
1 1 1    3   22   49 o   19.469   5.9912   1.2969   4.4722  -2.1200   6.0645   5.3701   6.6214   16.544   7.6713   22.394   9.2049 -5.850595 11.98247 
1 1 1    3   22   50 o   21.457   6.3444   4.4638   5.2510   9.3867   6.3330  -6.3654   9.3929   25.339   9.3987   17.575   8.5246 7.764465 12.68874 
1 1 1    3   23    0 o  683.063   4.7584  4670.70   64.992  4667.63   91.898  4673.77   91.927  682.839   6.7306  683.288   6.7283 0.000000 0.000000 
1 1 1    3   23    1 o  297.286   1.6597  883.658   9.8658  869.864   13.780  898.162   14.131  294.907   2.3364  299.665   2.3578 -4.757874 3.319322 
1 1 1    3   23    2 o  322.401   1.7606  1039.64   11.352  1039.24   16.019  1040.05   16.089  322.338   2.4849  322.463   2.4947 -0.1253357 3.521103 
1 1 1    3   23    3 o   81.781   1.6570   66.493   2.6917   63.681   3.5719   70.187   4.0946   79.793   2.2382   83.769   2.4440 -3.975601 3.314017 
1 1 1    3   23    4 o  271.810   1.8257  738.575   9.9140  747.297   14.397  730.710   13.672  273.334   2.6336  270.286   2.5292 3.047791 3.651393 
1 1 1    3   23    5 o  483.085   2.8215  2334.69   27.257  2309.71   38.212  2360.57   38.892  480.455   3.9766  485.714   4.0036 -5.259155 5.642909 
1 1 1    3   23    6 o  170.752   1.3798  291.895   4.6756  293.979   6.2479  289.243   7.0488  171.447   1.8221  170.057   2.0725 1.389771 2.759569 
1 1 1    3   23    7 o  448.303   2.8252  2017.74   23.873  2031.11   29.277  1991.19   41.239  450.579   3.2488  446.028   4.6229 4.551056 5.650314 
1 1 1    3   23    8 f  300.060   2.3536  900.595   14.125  900.595   14.125  ?   ?   300.060   2.3536  ?   ?       ?      ? 
1 1 1    3   23    9 o  410.919   2.4816  1688.62   20.374  1668.57   28.111  1710.82   29.571  408.355   3.4419  413.483   3.5759 -5.127716 4.963248 
1 1 1    3   23   10 o  135.383   1.5355  181.922   3.9862  178.480   4.9522  188.256   6.7180  133.583   1.8536  137.183   2.4486 -3.599335 3.071041 
1 1 1    3   23   11 o  543.481   2.9514  2955.62   31.653  2949.28   41.492  2964.44   48.957  542.831   3.8218  544.131   4.4986 -1.299500 5.902858 
1 1 1    3   23   12 o  188.227   1.7220  353.730   6.0128  352.569   7.2492  356.290   10.764  187.746   1.9306  188.707   2.8520 -0.9614105 3.444029 
1 1 1    3   23   13 o  132.887   1.5091  177.666   3.6629  179.177   4.3761  174.129   6.6945  133.845   1.6348  131.930   2.5372 1.915344 3.018203 
1 1 1    3   23   14 o  231.785   1.4678  537.381   6.7634  537.180   9.0811  537.631   10.135  231.740   1.9593  231.830   2.1860 -0.8963013E-01 2.935536 
1 1 1    3   23   15 o  267.668   1.6702  716.728   8.9362  717.867   12.860  715.665   12.426  267.872   2.4005  267.465   2.3230 0.4073181 3.340429 
1 1 1    3   23   16 o  142.276   1.3808  202.701   3.8682  203.697   5.0526  201.291   6.0128  142.703   1.7703  141.850   2.1194 0.8534393 2.761518 
1 1 1    3   23   17 o   25.390   4.9082   6.6833   2.5440   6.7642   3.3419   6.5719   3.9229   25.469   6.5302   25.312   7.3291 0.1571674 9.816313 
1 1 1    3   23   18 o  102.311   1.5973  103.821   2.9628  102.601   3.5036  106.885   5.5514  101.276   1.7297  103.345   2.6858 -2.069351 3.194630 
1 1 1    3   23   19 o   17.653   4.6202   2.3548   1.8991   2.3133   2.1549   2.4991   4.0186   16.004   5.5294   19.302   7.4036 -3.298016 9.240493 
1 1 1    3   23   20 o   79.949   1.9055   62.693   2.8582   60.411   3.4546   67.643   5.0888   77.701   2.2230   82.197   3.0955 -4.495789 3.810973 
1 1 1    3   23   21 o  195.401   1.5518  384.168   5.9808  395.655   7.8998  368.742   9.1544  198.854   1.9863  191.948   2.3846 6.906570 3.103515 
1 1 1    3   23   22 o   81.958   1.8814   65.051   2.9351   60.551   3.5791   74.293   5.1291   77.782   2.3007   86.134   2.9774 -8.351822 3.762717 
1 1 1    3   23   23 o   85.354   1.6133   73.047   2.7469   75.092   3.7838   70.768   3.9940   86.622   2.1841   84.085   2.3750 2.536636 3.226554 
1 1 1    3   23   24 o  156.758   1.4740  245.881   4.6118  246.620   6.7468  245.234   6.3184  156.975   2.1490  156.541   2.0181 0.4338837 2.948065 
1 1 1    3   23   25 o   67.904   2.0346   46.187   2.7627   46.214   3.8746   46.159   3.9403   67.925   2.8521   67.883   2.9023 0.4219818E-01 4.069126 
1 1 1    3   23   26 o   63.981   2.2629   41.001   2.8904   41.330   4.2250   40.712   3.9628   64.219   3.2895   63.744   3.1084 0.4748764 4.525808 
1 1 1    3   23   27 o  148.867   1.8268  223.275   5.0964  225.822   6.2234  218.087   8.8799  150.203   2.0717  147.531   3.0095 2.671875 3.653608 
1 1 1    3   23   28 o  105.667   1.7671  112.187   3.7071  115.049   4.9869  108.653   5.5422  107.189   2.3262  104.145   2.6608 3.043839 3.534269 
1 1 1    3   23   29 o   91.853   2.1245   86.068   3.7771   78.128   6.0062   91.262   4.8579   88.255   3.4028   95.450   2.5447 -7.194565 4.249053 
1 1 1    3   23   30 o   76.611   2.2235   59.028   3.3649   57.793   5.1517   59.947   4.4436   75.891   3.3942   77.331   2.8731 -1.439369 4.446937 
1 1 1    3   23   31 o   67.659   2.6368   46.188   3.4948   46.998   4.5306   44.998   5.4916   68.428   3.3105   66.890   4.1049 1.538383 5.273514 
1 1 1    3   23   32 o  126.559   1.8436  160.283   4.5979  159.105   5.9993  161.960   7.1580  126.020   2.3803  127.098   2.8159 -1.078568 3.687169 
1 1 1    3   23   33 o   52.401   3.4620   28.748   3.4914   34.712   4.7108   21.480   5.2005   58.736   4.0102   46.066   5.6446 12.66991 6.924098 
1 1 1    3   23   34 o   62.572   3.1237   39.823   3.7566   38.211   6.1735   40.771   4.7340   61.481   5.0206   63.662   3.7180 -2.180973 6.247402 
1 1 1    3   23   35 o   19.901   5.3848   0.4608   3.3445   6.6765   5.2271  -3.8478   4.3519   25.933   8.6193   13.869   6.4570 12.06430 10.76966 
1 1 1    3   23   36 o  104.598   2.0255  110.067   4.2071  111.554   5.6449  108.209   6.3100  105.422   2.6773  103.773   3.0403 1.648849 4.051074 
1 1 1    3   23   37 o   20.779   5.4285   3.3321   3.1068   5.4165   4.2886   1.0301   4.5068   23.384   7.8073   18.174   7.5445 5.210024 10.85692 
1 1 1    3   23   38 o   91.554   2.0438   84.364   3.7415   85.360   5.3647   83.420   5.2207   92.076   2.9132   91.033   2.8675 1.042969 4.087693 
1 1 1    3   23   39 o   17.262   5.2563  -0.9291   3.3016   2.3507   5.2698  -3.0482   4.2359   20.497   8.2867   14.028   6.4688 6.469205 10.51260 
1 1 1    3   23   40 o   88.535   2.0767   79.113   3.6768   78.884   5.1594   79.349   5.2411   88.411   2.9179   88.660   2.9557 -0.2498169 4.153324 
1 1 1    3   23   41 o   23.017   6.0319   4.7573   3.6809   6.5996   5.6818   3.4248   4.8320   25.260   8.9538   20.774   8.0850 4.486248 12.06389 
1 1 1    3   23   42 o   35.715   5.0357   14.008   3.5307   16.243   5.0574   11.884   4.9314   39.030   6.4789   32.401   7.7109 6.629589 10.07146 
1 1 1    3   23   43 o   26.386   6.0485   6.8993   4.1344   1.0886   5.8242   12.802   5.8700   19.600   8.3751   33.173   8.7290 -13.57238 12.09699 
1 1 1    3   23   44 o   35.887   5.9531   15.254   4.2210   17.901   6.0540   12.749   5.8882   39.251   7.9893   32.522   8.8276 6.728897 11.90611 
1 1 1    3   23   45 o   44.023   5.2231   22.112   4.4678   19.695   6.3378   24.500   6.2993   40.949   8.0249   47.097   6.6876 -6.148277 10.44620 
1 1 1    3   23   46 o   20.290   6.1053   2.3229   4.3580   4.0980   6.3299   0.7232   6.0088   21.811   8.9884   18.770   8.2647 3.041336 12.21052 
1 1 1    3   23   47 o   31.099   6.4951   12.865   4.3250   13.400   6.0393   12.301   6.1968   31.890   9.0487   30.307   9.3203 1.583164 12.99029 
1 1 1    3   23   48 o   21.339   6.7540   1.6618   6.0757  -2.4014   8.7957   5.3698   8.4024   19.339   9.0603   23.339   10.019 -4.000134 13.50802 
1 1 1    3   23   49 o   22.307   9.8838   3.8726   8.7717   3.8726   8.7717  ?   ?    22.307   9.8838  ?   ?       ?      ? 
1 1 1    3   24    0 o   67.257   2.7019   45.670   3.6093   44.720   5.0503   46.663   5.1600   66.535   3.8215   67.979   3.8206 0.000000 0.000000 
1 1 1    3   24    1 o  326.168   1.7836  1063.80   11.632  1047.85   16.247  1080.56   16.663  323.662   2.5098  328.674   2.5348 -5.012329 3.567141 
1 1 1    3   24    2 o  212.661   1.3978  452.215   5.9442  446.945   8.3102  457.737   8.5059  211.393   1.9656  213.929   1.9880 -2.536453 2.795656 
1 1 1    3   24    3 o  254.700   1.5207  648.868   7.7460  649.690   10.899  648.030   11.011  254.864   2.1381  254.537   2.1630 0.3264465 3.041385 
1 1 1    3   24    4 o  313.619   1.7350  983.849   10.883  986.703   15.403  981.005   15.377  314.073   2.4522  313.165   2.4551 0.9082336 3.470000 
1 1 1    3   24    5 o  245.664   1.8976  601.171   8.5918  610.302   15.593  597.190   10.296  246.981   3.1568  244.347   2.1068 2.633316 3.795230 
1 1 1    3   24    6 o  316.591   2.1420  996.215   12.660  984.691   15.316  1021.07   22.493  313.747   2.4409  319.435   3.5207 -5.687500 4.284048 
1 1 1    3   24    7 o   22.917   5.0138   4.9443   2.4629   4.0216   3.0794   6.5825   4.1029   20.382   6.6154   25.451   7.5357 -5.069189 10.02751 
1 1 1    3   24    8 o  258.213   1.9288  667.674   9.2405  668.742   11.156  665.338   16.493  258.564   2.1572  257.862   3.1981 0.7022400 3.857637 
1 1 1    3   24    9 o  338.920   2.1447  1148.88   14.519  1140.74   19.999  1157.94   21.112  337.656   2.9614  340.183   3.1030 -2.526886 4.289326 
1 1 1    3   24   10 f   37.364   4.2941   13.858   2.8513   13.344   3.3741   15.142   5.3328   36.504   4.6215   38.224   7.2388 -1.719551 8.588272 
1 1 1    3   24   11 o  212.134   1.5133  451.262   6.2668  455.351   8.0505  444.974   9.9832  213.364   1.8866  210.904   2.3668 2.459595 3.026660 
1 1 1    3   24   12 o  192.469   1.3797  368.993   5.2311  361.862   6.8006  379.326   8.1865  190.206   1.7877  194.733   2.1020 -4.527328 2.759379 
1 1 1    3   24   13 o  270.849   1.5941  734.206   8.6175  739.271   11.835  728.490   12.572  271.847   2.1768  269.851   2.3295 1.996307 3.188226 
1 1 1    3   24   14 o  356.223   2.0550  1266.05   14.537  1300.67   22.034  1239.37   19.345  360.509   3.0560  351.937   2.7484 8.571869 4.110044 
1 1 1    3   24   15 o  210.093   1.7202  440.401   7.0032  446.611   11.456  436.695   8.8494  211.258   2.7113  208.928   2.1178 2.330032 3.440367 
1 1 1    3   24   16 o  467.003   2.5988  2182.33   24.043  2196.21   36.660  2171.85   31.849  468.262   3.9145  465.745   3.4192 2.516205 5.197516 
1 1 1    3   24   17 o  203.884   1.9291  417.245   7.7333  409.233   12.040  422.872   10.090  202.197   2.9772  205.571   2.4542 -3.373840 3.858300 
1 1 1    3   24   18 o  190.134   1.3753  361.685   5.1678  361.788   6.8055  361.546   7.9423  190.172   1.7893  190.096   2.0890 0.7611084E-01 2.750568 
1 1 1    3   24   19 o  235.593   1.4869  556.225   6.9822  566.762   9.5400  544.070   10.246  238.006   2.0042  233.180   2.1971 4.825592 2.973851 
1 1 1    3   24   20 o  230.248   1.4750  529.604   6.7504  522.813   9.0292  538.209   10.164  228.585   1.9750  231.911   2.1914 -3.325897 2.950069 
1 1 1    3   24   21 o   92.675   1.7077   85.663   3.0001   85.023   3.6880   86.913   5.1582   92.179   2.0005   93.171   2.7681 -0.9921417 3.415325 
1 1 1    3   24   22 o  225.534   1.4855  508.950   6.6996  505.421   9.3715  512.638   9.5812  224.736   2.0850  226.332   2.1166 -1.596222 2.971093 
1 1 1    3   24   23 o  111.107   1.5307  122.713   3.3417  119.232   4.3103  127.955   5.2906  109.154   1.9744  113.060   2.3397 -3.905708 3.061493 
1 1 1    3   24   24 o  177.850   1.4086  316.194   5.0036  309.876   6.8740  323.314   7.2974  175.965   1.9532  179.735   2.0300 -3.769485 2.817123 
1 1 1    3   24   25 f  139.979   1.5271  196.420   4.2675  189.889   6.1568  202.460   5.9204  137.731   2.2351  142.226   2.0813 -4.495316 3.054103 
1 1 1    3   24   26 o   47.013   2.8432   22.237   2.6563   19.184   3.7263   25.391   3.7877   43.713   4.2622   50.312   3.7642 -6.598694 5.686413 
1 1 1    3   24   27 o  169.708   1.7737  290.482   5.7110  295.008   7.0687  281.974   9.6916  171.668   2.0588  167.748   2.8887 3.920120 3.547334 
1 1 1    3   24   28 o   91.174   1.8352   83.275   3.3464   82.513   4.7317   84.038   4.7332   90.756   2.6068   91.592   2.5838 -0.8360062 3.670406 
1 1 1    3   24   29 o   30.065   4.7204   9.3729   2.8672   12.903   4.1203   6.0584   3.9924   35.748   5.7631   24.382   7.4776 11.36584 9.440789 
1 1 1    3   24   30 o  144.375   2.1120  207.759   5.8812  213.929   9.7646  204.246   7.3675  145.993   3.3442  142.757   2.5804 3.235641 4.224020 
1 1 1    3   24   31 o   94.899   1.9440   90.321   3.6861   91.059   5.1134   89.523   5.3184   95.309   2.6826   94.490   2.8143 0.8191910 3.887981 
1 1 1    3   24   32 o  136.828   1.9783  187.630   5.1393  187.406   6.3386  188.061   8.7799  136.767   2.3173  136.888   3.2070 -0.1207428 3.956581 
1 1 1    3   24   33 o  100.643   2.0302  101.694   4.0616  101.291   6.0832  102.017   5.4557  100.443   3.0282  100.843   2.7050 -0.4000092 4.060457 
1 1 1    3   24   34 o   55.734   2.9719   31.294   3.3100   29.567   4.6127   33.127   4.7527   54.144   4.2596   57.324   4.1455 -3.179371 5.943823 
1 1 1    3   24   35 o   87.174   2.2940   76.868   3.9465   79.576   5.2294   73.287   6.0150   89.010   2.9376   85.338   3.5242 3.671532 4.587965 
1 1 1    3   24   36 o  106.932   1.8511  114.519   3.9538  108.895   5.4323  120.855   5.7657  104.149   2.6080  109.716   2.6276 -5.567047 3.702111 
1 1 1    3   24   37 o   42.748   3.7626   18.708   3.1934   21.498   4.5536   16.008   4.4796   45.952   4.9548   39.545   5.6639 6.407547 7.525288 
1 1 1    3   24   38 o  106.262   1.8675  113.449   3.9655  117.871   5.7539  109.449   5.4728  108.227   2.6582  104.297   2.6236 3.929543 3.734943 
1 1 1    3   24   39 o   20.482   5.3496   3.3256   3.0141   1.1300   4.2219   5.6078   4.3045   17.581   7.3004   23.384   7.8217 -5.803513 10.69927 
1 1 1    3   24   40 o   45.713   3.5648   21.665   3.2406   19.202   4.6046   24.081   4.5614   43.038   5.3495   48.389   4.7133 -5.351086 7.129683 
1 1 1    3   24   41 o   27.194   6.0793   8.2545   3.6718   7.6430   5.8820   8.6448   4.6999   26.624   9.1415   27.765   8.0165 -1.140905 12.15863 
1 1 1    3   24   42 o   14.950   4.9529  -4.3273   3.7061  -3.4226   4.8090  -5.6506   5.8158   14.687   6.8186   15.213   7.1855 -0.5255566 9.905761 
1 1 1    3   24   43 o   21.402   5.7126   1.1005   4.1181  -7.1645   5.7926   9.5459   5.8555   14.332   6.8943   28.472   9.1106 -14.13983 11.42516 
1 1 1    3   24   44 o   26.276   6.5377   7.9579   4.3077   9.9972   6.2536   6.1165   5.9424   28.568   9.4277   23.985   9.0599 4.583570 13.07530 
1 1 1    3   24   45 f   27.365   5.9792   8.4048   4.1746   1.8171   5.8941   15.036   5.9136   19.636   8.4089   35.094   8.5027 -15.45822 11.95844 
1 1 1    3   24   46 o   38.891   5.8839   18.822   4.4503   15.961   6.2696   21.728   6.3180   35.267   8.8864   42.516   7.7144 -7.248890 11.76781 
1 1 1    3   24   47 o   19.845   5.5971   0.3276   4.1179   9.0502   5.8140  -8.4530   5.8334   26.309   9.0832   13.381   6.5426 12.92730 11.19418 
1 1 1    3   24   48 o   26.387   7.2158   8.6917   6.0108   1.2144   8.7716   15.311   8.2532   20.972   9.5377   31.803   10.831 -10.83103 14.43157 
1 1 1    3   24   49 o   19.553   6.0546   1.8696   5.0016  -6.4122   8.2417   6.6979   6.2929   16.520   8.0042   22.585   9.0866 -6.065739 12.10920 
1 1 1    3   25    0 o  111.792   2.0689  125.549   4.5936  122.318   6.8123  128.242   6.2205  110.453   3.0891  113.131   2.7529 0.000000 0.000000 
1 1 1    3   25    1 o   77.546   1.7179   60.170   2.6616   59.771   3.8438   60.539   3.6891   77.297   2.4864   77.794   2.3711 -0.4964371 3.435705 
1 1 1    3   25    2 o  275.474   1.5975  759.011   8.8007  753.650   12.349  764.545   12.546  274.486   2.2495  276.462   2.2690 -1.976074 3.195043 
1 1 1    3   25    3 o  209.424   1.3939  438.628   5.8380  444.278   8.3131  433.130   8.2005  210.755   1.9722  208.094   1.9704 2.660980 2.787836 
1 1 1    3   25    4 o   32.563   3.8956   10.776   2.4777   10.920   3.6534   10.654   3.3715   32.514   5.8296   32.613   5.1689 -0.9949875E-01 7.791127 
1 1 1    3   25    5 o  229.684   1.4570  527.696   6.6922  528.482   9.4003  526.888   9.5296  229.857   2.0448  229.510   2.0761 0.3477936 2.913983 
1 1 1    3   25    6 o  220.527   1.5722  489.173   6.8517  467.631   10.402  505.686   9.1067  216.208   2.4054  224.845   2.0251 -8.637390 3.144385 
1 1 1    3   25    7 o  238.976   1.4762  571.195   7.0549  577.589   10.040  564.960   9.9151  240.297   2.0892  237.655   2.0860 2.641647 2.952315 
1 1 1    3   25    8 o  230.170   1.4530  529.647   6.6866  542.469   9.5954  517.542   9.3231  232.877   2.0602  227.464   2.0494 5.413071 2.905903 
1 1 1    3   25    9 o  170.444   1.5534  289.072   5.2553  278.851   6.9624  302.604   8.0117  166.964   2.0850  173.924   2.3032 -6.960083 3.106778 
1 1 1    3   25   10 o  536.686   2.7074  2883.51   29.059  2901.55   40.924  2865.16   41.268  538.383   3.8006  534.989   3.8570 3.395020 5.414880 
1 1 1    3   25   11 o  301.509   1.8528  909.136   11.120  913.773   16.573  905.339   14.996  302.201   2.7420  300.818   2.4925 1.382996 3.705612 
1 1 1    3   25   12 o   83.637   1.7470   69.884   2.9005   69.159   3.8634   70.819   4.3909   83.143   2.3234   84.130   2.6096 -0.9871445 3.493996 
1 1 1    3   25   13 o  103.161   1.6950  106.171   3.4880  110.551   5.1596  102.485   4.7335  105.114   2.4543  101.209   2.3385 3.904694 3.389983 
1 1 1    3   25   14 o  300.284   2.0739  901.514   11.942  905.989   19.982  899.027   14.895  300.825   3.3212  299.742   2.4847 1.082947 4.147789 
1 1 1    3   25   15 o  391.594   2.5983  1518.17   18.903  1582.85   34.024  1489.29   22.734  397.456   4.2802  385.732   2.9469 11.72440 5.196565 
1 1 1    3   25   16 o  395.585   2.5566  1562.07   19.183  1583.16   32.934  1551.24   23.599  397.509   4.1426  393.660   2.9973 3.849243 5.113203 
1 1 1    3   25   17 f  176.659   1.4855  307.299   4.9240  298.394   5.9612  326.423   8.7357  172.710   1.7258  180.609   2.4184 -7.898453 2.971042 
1 1 1    3   25   18 o  319.335   1.7825  1019.90   11.358  1010.12   15.509  1031.22   16.679  317.693   2.4409  320.976   2.5982 -3.283081 3.564948 
1 1 1    3   25   19 o  161.312   1.3357  260.002   4.2241  258.573   5.4508  262.151   6.6835  160.767   1.6953  161.858   2.0646 -1.091248 2.671423 
1 1 1    3   25   20 o   74.385   1.6706   54.532   2.3529   52.836   2.8733   57.985   4.0995   72.666   1.9771   76.104   2.6933 -3.438362 3.341102 
1 1 1    3   25   21 o   96.637   1.5897   93.490   3.0581   93.724   4.1326   93.206   4.5466   96.775   2.1351   96.499   2.3558 0.2758102 3.179396 
1 1 1    3   25   22 o   64.213   2.4359   42.833   2.5799   44.073   2.9388   38.666   5.3872   66.356   2.2144   62.071   4.3396 4.285389 4.871897 
1 1 1    3   25   23 o  138.542   1.5570  191.687   4.1677  190.441   5.2460  193.818   6.8622  137.950   1.9014  139.133   2.4661 -1.182999 3.113975 
1 1 1    3   25   24 o   95.123   1.7526   90.958   3.3198   85.435   4.8290   95.908   4.5713   92.367   2.6140   97.879   2.3352 -5.511826 3.505154 
1 1 1    3   25   25 o  227.624   1.5347  518.466   6.9833  512.443   9.7088  524.923   10.052  226.258   2.1455  228.991   2.1948 -2.733154 3.069302 
1 1 1    3   25   26 o   44.202   3.3964   19.243   2.8727   18.319   3.5388   21.028   4.9195   42.711   4.1427   45.693   5.3833 -2.981865 6.792782 
1 1 1    3   25   27 o  184.812   1.6126  341.685   5.8706  340.107   7.6567  343.936   9.1445  184.316   2.0771  185.308   2.4674 -0.9917145 3.225241 
1 1 1    3   25   28 o   97.237   2.0287   94.764   3.9446   94.127   5.5196   95.430   5.6393   96.905   2.8480   97.570   2.8899 -0.6650238 4.057368 
1 1 1    3   25   29 o  101.329   1.7768  102.888   3.6007  103.750   5.0970  102.030   5.0874  101.753   2.5046  100.905   2.5209 0.8485413 3.553570 
1 1 1    3   25   30 o   82.052   2.6781   68.099   4.0039   66.581   7.3385   68.742   4.7777   81.312   4.5126   82.792   2.8854 -1.479774 5.356161 
1 1 1    3   25   31 o   51.249   3.3060   26.814   3.3343   23.952   5.0163   29.081   4.4629   48.725   5.1475   53.772   4.1498 -5.046749 6.611955 
1 1 1    3   25   32 f   86.596   2.2923   75.831   3.9342   79.801   5.3083   70.992   5.8599   89.158   2.9769   84.033   3.4867 5.125168 4.584646 
1 1 1    3   25   33 o  125.540   1.8913  157.553   4.6566  155.288   6.0020  160.979   7.3806  124.449   2.4114  126.632   2.9142 -2.182335 3.782542 
1 1 1    3   25   34 o  100.420   2.0897  101.957   4.1603   95.194   6.1818  107.557   5.6246   97.322   3.1760  103.518   2.7167 -6.196587 4.179391 
1 1 1    3   25   35 o   33.067   4.8210   11.576   3.0822   10.687   4.2573   12.557   4.4681   31.680   6.9106   34.455   6.7239 -2.774519 9.641994 
1 1 1    3   25   36 o  131.195   1.6805  172.655   4.4078  168.111   6.1283  177.525   6.3443  129.410   2.3678  132.980   2.3854 -3.570511 3.361062 
1 1 1    3   25   37 o   37.738   4.0314   14.705   3.0294   13.529   4.3589   15.803   4.2133   36.213   6.0184   39.263   5.3654 -3.050064 8.062843 
1 1 1    3   25   38 o   96.721   2.0148   94.211   3.8945   99.677   5.5950   89.073   5.4241   99.450   2.8130   93.992   2.8854 5.457840 4.029693 
1 1 1    3   25   39 o   35.813   4.4341   13.630   3.0911   15.188   4.3807   12.085   4.3622   38.260   5.7249   33.366   6.7728 4.893787 8.868198 
1 1 1    3   25   40 f   58.535   3.8554   35.092   4.2030   37.284   7.5323   34.101   5.0648   59.437   6.3363   57.634   4.3939 1.803436 7.710752 
1 1 1    3   25   41 f   50.883   4.1068   28.777   3.9265   20.752   6.0556   34.599   5.1577   43.878   6.9005   57.889   4.4548 -14.01049 8.213551 
1 1 1    3   25   42 o   21.287   6.4390   1.7332   4.8210   2.9846   6.0050  -0.5358   8.0861   21.403   8.7765   21.171   9.4242 0.2322903 12.87793 
1 1 1    3   25   43 o   34.788   6.0686   14.618   4.2225   12.650   6.1049   16.423   5.8466   32.159   9.0891   37.418   8.0436 -5.258831 12.13718 
1 1 1    3   25   44 o   32.472   6.4200   13.052   4.3360   12.211   6.0616   13.934   6.2049   31.377   9.1185   33.566   9.0399 -2.188135 12.84004 
1 1 1    3   25   45 o   19.807   5.8974   1.8904   4.1571   5.3578   5.8777  -1.5801   5.8803   22.621   8.8917   16.992   7.7494 5.629004 11.79473 
1 1 1    3   25   46 o   20.907   5.6738   1.6665   4.0145  -5.8010   5.4900   10.248   5.8853   13.968   6.7172   27.846   9.1459 -13.87825 11.34760 
1 1 1    3   25   47 o   21.457   6.3396  -2.8608   4.8549   13.854   8.6621 -10.5161   5.8621   30.232   11.021   12.681   6.2687 17.55072 12.67930 
1 1 1    3   25   48 o   17.759   5.9437  -3.7920   5.5754  -1.4683   8.1852  -5.8034   7.6152   18.975   8.8424   16.543   7.9449 2.431969 11.88732 
1 1 1    3   26    0 o   75.966   2.5323   58.366   3.8100   54.861   5.5593   61.470   5.2319   73.761   3.7897   78.172   3.3598 0.000000 0.000000 
1 1 1    3   26    1 o   93.923   1.5060   88.199   2.8252   94.582   4.0453   82.121   3.9475   97.239   2.0801   90.606   2.1784 6.633163 3.011974 
1 1 1    3   26    2 o  343.699   1.8620  1181.11   12.794  1206.27   18.419  1157.65   17.785  347.233   2.6523  340.165   2.6141 7.067230 3.724026 
1 1 1    3   26    3 o  115.648   1.5013  133.886   3.4588  132.608   5.1101  134.967   4.6987  115.137   2.2192  116.160   2.0225 -1.022720 3.002543 
1 1 1    3   26    4 o  249.831   1.5188  624.372   7.5888  629.139   10.715  619.576   10.749  250.788   2.1364  248.874   2.1595 1.914108 3.037674 
1 1 1    3   26    5 o  237.536   1.4825  564.397   7.0425  563.792   9.9028  565.016   10.017  237.408   2.0856  237.665   2.1075 -0.2567749 2.964983 
1 1 1    3   26    6 o  137.207   1.4687  187.688   3.9550  185.128   5.1054  191.529   6.2544  136.045   1.8764  138.370   2.2600 -2.324646 2.937444 
1 1 1    3   26    7 o  268.757   1.7438  720.968   9.2101  731.430   14.485  713.867   11.933  270.380   2.6786  267.135   2.2335 3.244934 3.487638 
1 1 1    3   26    8 o   98.381   1.5065   96.855   2.9558   97.281   4.0351   96.363   4.3421   98.615   2.0459   98.147   2.2120 0.4688797 3.013072 
1 1 1    3   26    9 o  362.507   2.0905  1315.56   15.030  1311.01   22.754  1319.08   20.019  361.935   3.1434  363.080   2.7569 -1.144806 4.181053 
1 1 1    3   26   10 f  192.719   1.3883  371.609   5.3207  372.247   7.1564  370.821   7.9564  192.908   1.8549  192.531   2.0663 0.3769684 2.776683 
1 1 1    3   26   11 o   50.382   2.4095   25.039   2.3392   24.079   2.9129   26.782   3.9256   49.050   2.9693   51.715   3.7954 -2.665524 4.818902 
1 1 1    3   26   12 o  276.200   1.7250  760.952   9.4898  788.503   14.177  738.584   12.774  280.710   2.5252  271.691   2.3508 9.018982 3.450025 
1 1 1    3   26   13 o  287.001   2.0000  828.938   11.139  805.354   17.956  843.690   14.201  283.634   3.1654  290.369   2.4454 -6.735657 3.999979 
1 1 1    3   26   14 o  157.615   1.6794  248.867   5.2807  244.181   7.7062  253.017   7.2507  156.210   2.4666  159.019   2.2798 -2.809021 3.358847 
1 1 1    3   26   15 o   85.887   1.5511   73.442   2.5487   72.570   3.1626   75.057   4.3048   85.171   1.8566   86.604   2.4853 -1.433487 3.102252 
1 1 1    3   26   16 o  204.758   1.5475  419.475   6.0789  419.361   7.5905  419.679   10.151  204.737   1.8537  204.778   2.4785 -0.4121399E-01 3.095010 
1 1 1    3   26   17 o  126.870   1.3528  161.713   3.3331  163.895   4.2499  158.225   5.3727  127.995   1.6602  125.745   2.1363 2.250114 2.705564 
1 1 1    3   26   18 o  260.678   1.6629  680.208   8.6667  676.268   12.396  683.976   12.122  259.936   2.3844  261.420   2.3185 -1.483582 3.325739 
1 1 1    3   26   19 o  143.953   1.3400  208.275   3.7774  212.087   4.8933  202.653   5.9423  145.599   1.6804  142.307   2.0878 3.292725 2.680088 
1 1 1    3   26   20 o  226.447   1.5932  513.198   7.2017  513.864   10.518  512.611   9.8816  226.579   2.3210  226.315   2.1831 0.2642670 3.186380 
1 1 1    3   26   21 o  146.333   1.5569  214.751   4.5254  218.068   6.0816  210.636   6.7739  147.610   2.0600  145.056   2.3349 2.554138 3.113775 
1 1 1    3   26   22 o  149.000   1.5029  220.186   4.2268  216.211   5.1598  228.296   7.3696  146.995   1.7551  151.004   2.4402 -4.008530 3.005805 
1 1 1    3   26   23 o  197.000   1.7288  387.632   6.7940  376.381   9.2306  400.933   10.036  193.894   2.3803  200.106   2.5077 -6.211517 3.457520 
1 1 1    3   26   24 o   50.785   2.8389   26.086   2.7230   26.513   3.3554   25.263   4.6602   51.429   3.2622   50.141   4.6471 1.288425 5.677813 
1 1 1    3   26   25 f  253.836   1.6153  645.051   8.1973  641.314   11.417  649.027   11.777  253.081   2.2556  254.590   2.3129 -1.508926 3.230652 
1 1 1    3   26   26 o  144.231   1.6121  209.136   4.5537  212.521   5.8970  204.138   7.1668  145.703   2.0237  142.759   2.5101 2.943741 3.224251 
1 1 1    3   26   27 o  118.843   1.5832  141.361   3.7582  139.886   5.1740  143.008   5.4679  118.191   2.1888  119.495   2.2879 -1.304008 3.166329 
1 1 1    3   26   28 o  156.401   1.5099  244.422   4.7140  236.476   6.4337  253.632   6.9269  153.668   2.0934  159.135   2.1764 -5.467392 3.019772 
1 1 1    3   26   29 f   38.809   3.8941   15.334   2.8510   10.648   3.8431   21.069   4.2517   31.888   6.2487   45.730   4.6487 -13.84237 7.788209 
1 1 1    3   26   30 o   84.223   3.3563   69.948   4.3816   73.876   10.333   69.087   4.8381   85.443   6.0470   83.003   2.9144 2.439240 6.712629 
1 1 1    3   26   31 o   71.974   2.4822   52.333   3.5427   54.267   4.7640   49.941   5.2988   73.497   3.2409   70.451   3.7606 3.046028 4.964451 
1 1 1    3   26   32 o   66.839   2.6584   45.716   3.4931   38.656   5.1517   51.723   4.7525   61.935   4.1590   71.743   3.3122 -9.807880 5.316744 
1 1 1    3   26   33 o   61.928   3.1629   38.833   3.9059   41.734   5.4809   35.839   5.5677   64.313   4.2611   59.544   4.6753 4.768806 6.325769 
1 1 1    3   26   34 o   50.586   3.4288   25.697   3.4297   24.544   4.4821   27.325   5.3274   49.267   4.5488   51.906   5.1318 -2.638287 6.857580 
1 1 1    3   26   35 o   62.035   2.6759   38.838   3.3173   38.889   4.7901   38.791   4.5985   62.063   3.8591   62.007   3.7080 0.5522537E-01 5.351836 
1 1 1    3   26   36 o   88.264   2.2076   79.542   3.8403   71.052   5.7459   86.396   5.1627   83.880   3.4251   92.648   2.7862 -8.767830 4.415213 
1 1 1    3   26   37 o   62.539   2.6417   39.574   3.2974   43.244   4.7503   36.160   4.5808   65.356   3.6342   59.722   3.8351 5.633682 5.283478 
1 1 1    3   26   38 o   74.876   2.5880   55.769   3.8175   50.858   4.9129   63.253   6.0647   70.853   3.4670   78.900   3.8433 -8.047630 5.175982 
1 1 1    3   26   39 o   25.151   5.7293   6.6370   3.2654   5.2350   4.2726   8.6059   5.0633   22.589   7.7878   27.713   8.4053 -5.123247 11.45860 
1 1 1    3   26   40 o   36.930   5.8558   14.956   4.0553   17.851   6.9770   13.478   4.9835   39.162   9.0775   34.698   7.3999 4.463974 11.71155 
1 1 1    3   26   41 o   49.375   4.9103   25.832   4.6947   27.978   7.7737   24.601   5.8902   50.566   7.6867   48.185   6.1121 2.381428 9.820561 
1 1 1    3   26   42 o   20.832   6.0180   1.9617   4.1522  -1.6962   5.5928   6.4543   6.1981   16.926   7.6725   24.737   9.2735 -7.810572 12.03602 
1 1 1    3   26   43 f   20.790   5.9905   3.3194   3.9262   3.5272   5.7227   3.1345   5.3967   21.138   8.6009   20.442   8.3408 0.6958733 11.98099 
1 1 1    3   26   44 o   21.739   5.7713   2.3068   4.0056  -4.2984   5.4013   10.379   5.9711   14.792   6.9680   28.686   9.2022 -13.89374 11.54266 
1 1 1    3   26   45 f   21.978   6.1116   4.6687   4.1003   7.9201   5.8721   1.5749   5.7280   25.127   9.0828   18.828   8.1799 6.298653 12.22324 
1 1 1    3   26   46 o   22.360   6.1892   4.5489   4.7560  -5.1813   7.9839   9.9007   5.9212   17.422   8.3106   27.299   9.1738 -9.877184 12.37835 
1 1 1    3   26   47 o   32.187   7.6547   14.687   6.9494   2.8035   9.7724   26.844   9.8843   22.416   10.152   41.959   11.459 -19.54282 15.30941 
1 1 1    3   26   48 o   31.794   11.145   18.083   8.7819   18.083   8.7819  ?   ?    31.794   11.145  ?   ?       ?      ? 
1 1 1    3   27    0 o  145.022   1.8941  210.560   5.4840  211.114   7.9407  210.055   7.5828  145.200   2.7366  144.843   2.6195 0.000000 0.000000 
1 1 1    3   27    1 o  203.176   1.3958  412.214   5.6654  398.620   7.7899  427.478   8.2545  199.626   1.9511  206.725   1.9965 -7.098373 2.791555 
1 1 1    3   27    2 o   85.093   1.7556   72.698   2.9669   70.092   4.4222   74.830   4.0011   83.699   2.6417   86.487   2.3131 -2.787872 3.511286 
1 1 1    3   27    3 o  305.501   1.7173  933.252   10.489  917.240   14.594  950.362   15.085  302.793   2.4099  308.209   2.4473 -5.416473 3.434626 
1 1 1    3   27    4 o  222.754   1.4458  496.048   6.4390  508.280   9.2546  484.570   8.9646  225.414   2.0528  220.094   2.0365 5.319870 2.891630 
1 1 1    3   27    5 o  208.701   1.5386  437.799   6.3570  451.713   8.4886  420.030   9.5926  212.501   1.9973  204.901   2.3408 7.600357 3.077101 
1 1 1    3   27    6 o   83.113   1.6981   68.861   2.8084   66.761   3.7621   71.504   4.2207   81.689   2.3027   84.538   2.4963 -2.848724 3.396211 
1 1 1    3   27    7 o  123.501   1.4233  152.897   3.4814  154.926   4.6290  150.255   5.2822  124.450   1.8598  122.552   2.1551 1.897087 2.846620 
1 1 1    3   27    8 o  138.799   1.4917  193.120   4.0262  191.073   6.4864  194.404   5.1352  138.192   2.3469  139.406   1.8418 -1.213394 2.983305 
1 1 1    3   27    9 o   78.369   2.1167   61.041   3.3059   55.866   4.4605   67.350   4.9245   74.709   2.9852   82.029   3.0017 -7.320168 4.233378 
1 1 1    3   27   10 o  145.031   1.5744  210.717   4.5283  208.347   6.8437  212.563   6.0394  144.299   2.3714  145.762   2.0717 -1.462936 3.148842 
1 1 1    3   27   11 o  207.312   1.5799  431.689   6.3240  436.542   7.9882  423.542   10.351  208.894   1.9120  205.730   2.5157 3.163849 3.159815 
1 1 1    3   27   12 o  289.890   1.6734  840.751   9.6817  838.816   13.262  842.961   14.167  289.538   2.2901  290.241   2.4406 -0.7029114 3.346809 
1 1 1    3   27   13 o  177.236   1.4307  314.416   5.0691  323.147   7.1372  305.528   7.2008  179.721   1.9856  174.750   2.0603 4.971207 2.861399 
1 1 1    3   27   14 o  254.998   1.5565  650.711   7.9084  651.348   10.731  649.954   11.700  255.142   2.1030  254.855   2.2954 0.2871857 3.113086 
1 1 1    3   27   15 o  142.930   1.5005  202.636   3.9700  199.773   4.7656  209.130   7.1768  141.312   1.6862  144.549   2.4825 -3.236923 3.000995 
1 1 1    3   27   16 o   50.417   2.2937   25.690   2.1525   26.104   2.6158   24.823   3.7881   51.066   2.5612   49.767   3.8058 1.298271 4.587348 
1 1 1    3   27   17 o  179.411   1.3687  322.384   4.8414  323.935   6.3435  320.219   7.4926  179.938   1.7627  178.885   2.0942 1.053009 2.737329 
1 1 1    3   27   18 o   94.671   1.4911   89.573   2.7036   89.281   3.3664   90.103   4.5375   94.464   1.7819   94.878   2.3912 -0.4138794 2.982108 
1 1 1    3   27   19 o  118.581   1.3827  139.918   3.1834  137.477   4.0264  143.988   5.1992  117.219   1.7175  119.943   2.1674 -2.724335 2.765366 
1 1 1    3   27   20 o   23.569   4.9190   5.5687   2.4197   5.1450   3.0602   6.2756   3.9527   22.358   6.4729   24.780   7.4086 -2.421789 9.837996 
1 1 1    3   27   21 o  224.552   1.6051  504.944   7.1971  501.385   10.460  508.144   9.9180  223.793   2.3370  225.311   2.2010 -1.517319 3.210244 
1 1 1    3   27   22 o   97.498   1.5815   94.655   3.0196   92.762   3.8751   97.581   4.8181   96.273   2.0126   98.723   2.4402 -2.449905 3.163095 
1 1 1    3   27   23 o  120.801   1.4397  145.229   3.3714  142.736   4.2538  149.441   5.5287  119.428   1.7809  122.174   2.2626 -2.745590 2.879431 
1 1 1    3   27   24 o   44.677   2.8871   20.473   2.4121   21.332   2.9653   18.795   4.1470   46.126   3.2143   43.227   4.7967 2.898537 5.774109 
1 1 1    3   27   25 o   52.036   4.0407   24.763   2.7483   24.011   2.9133   30.846   8.2842   48.943   2.9761   55.129   7.5135 -6.185760 8.081454 
1 1 1    3   27   26 o  101.976   2.2413  102.357   3.8997  100.629   4.4533  108.036   8.0758  100.242   2.2213  103.710   3.8935 -3.468025 4.482555 
1 1 1    3   27   27 o   82.415   1.9410   68.331   3.1821   70.772   4.3293   65.461   4.6931   84.035   2.5759   80.796   2.9043 3.238632 3.882044 
1 1 1    3   27   28 o  163.071   1.5836  266.612   5.1593  260.509   7.4203  272.325   7.1783  161.255   2.3008  164.888   2.1767 -3.632339 3.167297 
1 1 1    3   27   29 o  102.134   1.8428  104.466   3.7596  106.044   5.4719  103.055   5.1742  102.859   2.6599  101.409   2.5512 1.450790 3.685591 
1 1 1    3   27   30 f   68.555   3.0423   48.815   4.0081   41.317   6.3295   53.835   5.1787   63.937   4.9498   73.172   3.5387 -9.235371 6.084632 
1 1 1    3   27   31 o  139.461   1.7323  194.981   4.8085  195.331   7.1641  194.693   6.4867  139.557   2.5667  139.365   2.3272 0.1918030 3.464700 
1 1 1    3   27   32 o   61.293   3.0697   38.317   3.6442   36.236   5.8540   39.634   4.6566   59.844   4.8911   62.742   3.7109 -2.898010 6.139451 
1 1 1    3   27   33 f   71.485   2.4734   51.672   3.5122   53.862   4.7616   49.059   5.2013   73.185   3.2531   69.785   3.7267 3.399612 4.946817 
1 1 1    3   27   34 o   76.055   2.3489   58.212   3.5698   61.667   5.1082   54.914   4.9907   78.269   3.2632   73.842   3.3794 4.427895 4.697742 
1 1 1    3   27   35 f   25.029   5.3322   6.5438   2.9416   8.3449   4.2245   4.8487   4.0984   27.785   7.4484   22.273   7.6321 5.512175 10.66433 
1 1 1    3   27   36 o   33.125   4.6585   12.251   2.9820   7.5016   4.4092   16.255   4.0482   26.400   7.8108   39.851   5.0791 -13.45145 9.317014 
1 1 1    3   27   37 o   18.584   5.2485   2.0352   2.9718   2.9777   4.2142   1.1029   4.1914   19.678   7.5726   17.490   7.2691 2.187559 10.49691 
1 1 1    3   27   38 o   67.026   3.1378   45.147   3.9140   43.537   4.7025   48.777   7.0615   65.418   3.5942   68.633   5.1444 -3.214554 6.275616 
1 1 1    3   27   39 o   81.538   2.4442   67.604   3.9849   69.725   5.6876   65.560   5.5849   82.803   3.4344   80.274   3.4786 2.528671 4.888394 
1 1 1    3   27   40 o   30.149   5.4231   10.299   3.4679   14.824   4.9201   5.8324   4.8887   36.637   6.9660   23.661   8.3136 12.97622 10.84629 
1 1 1    3   27   41 o   28.448   6.5716   8.0326   4.4272   15.345   7.3158   3.8074   5.5610   35.302   9.9409   21.595   8.5977 13.70745 13.14313 
1 1 1    3   27   42 o   38.071   5.6156   17.068   4.1456   14.598   5.8615   19.541   5.8640   34.848   8.4788   41.293   7.3653 -6.444889 11.23113 
1 1 1    3   27   43 f   22.412   6.5664   2.6168   4.6359  -0.2900   5.6398   8.6728   8.1405   17.729   7.8820   27.094   10.504 -9.364843 13.13272 
1 1 1    3   27   44 o   57.983   4.7739   36.273   5.1529   43.966   9.4424   33.010   6.1494   61.041   7.7344   54.924   5.5981 6.117134 9.547744 
1 1 1    3   27   45 o   23.069   9.7433   5.2507   7.7272   5.2507   7.7272  ?   ?    23.069   9.7433  ?   ?       ?      ? 
1 1 1    3   27   46 o   23.142   7.0417   5.2528   5.9104   6.2307   7.8502   3.9730   8.9804   23.627   9.8919   22.657   10.025 0.9703560 14.08333 
1 1 1    3   27   47 o   22.918   6.9134   2.7295   6.1278  -6.1475   8.2261   13.797   9.1850   16.892   8.1478   28.944   11.171 -12.05192 13.82682 
1 1 1    3   28    0 o  195.158   1.9736  381.251   7.6974  369.183   10.846  393.495   10.926  192.042   2.8253  198.274   2.7564 0.000000 0.000000 
1 1 1    3   28    1 o   81.377   1.8276   66.467   2.9344   65.000   4.5111   67.543   3.8636   80.592   2.7987   82.162   2.3512 -1.569992 3.655236 
1 1 1    3   28    2 o  242.311   1.5070  587.328   7.3015  583.898   10.206  590.924   10.450  241.587   2.1122  243.035   2.1500 -1.447067 3.013940 
1 1 1    3   28    3 o  207.324   1.5177  428.422   6.2073  420.566   8.0999  439.600   9.6620  205.037   1.9752  209.611   2.3047 -4.573807 3.035352 
1 1 1    3   28    4 o  245.684   1.6606  602.630   8.0163  597.020   10.384  610.903   12.611  244.284   2.1254  247.083   2.5520 -2.798859 3.321174 
1 1 1    3   28    5 o   45.833   2.5985   21.295   2.3410   22.716   3.1034   19.420   3.5659   47.635   3.2575   44.031   4.0494 3.604248 5.196961 
1 1 1    3   28    6 o   94.977   1.4753   90.171   2.8004   88.313   3.8747   92.204   4.0520   93.954   2.0620   96.000   2.1104 -2.046326 2.950573 
1 1 1    3   28    7 o  176.533   1.3457  311.233   4.7469  324.538   6.8948  299.245   6.5451  180.114   1.9140  172.953   1.8921 7.160156 2.691409 
1 1 1    3   28    8 o  121.206   1.3495  146.816   3.2695  153.692   4.7049  140.396   4.5467  123.948   1.8979  118.465   1.9190 5.483414 2.699007 
1 1 1    3   28    9 o  164.032   1.6706  267.740   5.0589  273.103   9.1643  265.389   6.0670  165.188   2.7739  162.876   1.8625 2.311371 3.341164 
1 1 1    3   28   10 o   87.640   2.1631   75.514   3.5606   80.855   6.3153   73.024   4.3112   89.856   3.5141   85.423   2.5234 4.433067 4.326287 
1 1 1    3   28   11 o  100.027   1.4755  100.684   2.8760  102.764   3.6945   97.485   4.5816  101.352   1.8226   98.702   2.3209 2.650032 2.951051 
1 1 1    3   28   12 o  283.452   1.7685  801.596   9.9732  827.854   14.990  780.744   13.359  287.593   2.6062  279.311   2.3914 8.282623 3.537072 
1 1 1    3   28   13 o  298.446   1.7106  891.977   10.204  911.049   14.282  872.092   14.583  301.712   2.3668  295.180   2.4703 6.531952 3.421108 
1 1 1    3   28   14 o  277.010   1.6312  767.969   9.0146  767.870   12.319  768.082   13.226  276.999   2.2237  277.021   2.3871 -0.2200317E-01 3.262426 
1 1 1    3   28   15 o  131.960   1.5225  174.107   3.7039  173.863   4.4454  174.663   6.6984  131.827   1.6861  132.093   2.5355 -0.2657928 3.044912 
1 1 1    3   28   16 o   82.662   1.6006   66.903   2.5140   63.858   3.0725   73.071   4.3729   79.887   1.9230   85.436   2.5592 -5.549019 3.201165 
1 1 1    3   28   17 o  153.590   1.3438  236.029   4.0526  235.933   5.2530  236.171   6.3696  153.561   1.7104  153.620   2.0732 -0.5842590E-01 2.687660 
1 1 1    3   28   18 o  147.436   1.3511  216.254   3.8984  211.544   4.9944  223.599   6.2366  145.404   1.7174  149.469   2.0863 -4.065033 2.702236 
1 1 1    3   28   19 o  169.124   1.5761  286.374   5.3049  286.903   7.1591  285.729   7.9002  169.306   2.1143  168.942   2.3381 0.3638916 3.152288 
1 1 1    3   28   20 o   55.362   2.3514   30.481   2.5631   29.433   3.3179   32.032   4.0363   54.201   3.0607   56.524   3.5704 -2.323177 4.702742 
1 1 1    3   28   21 o   77.185   1.7237   60.382   2.5372   62.191   3.1708   57.162   4.2302   78.827   2.0112   75.542   2.7999 3.285355 3.447366 
1 1 1    3   28   22 o   35.648   3.5963   11.933   2.3646   7.6710   2.9473   19.632   3.9610   27.095   5.6266   44.202   4.4806 -17.10692 7.192700 
1 1 1    3   28   23 o  135.798   1.6117  184.844   4.0450  185.149   4.8682  184.162   7.2698  136.014   1.7896  135.582   2.6810 0.4320831 3.223383 
1 1 1    3   28   24 o   47.422   2.9739   20.412   2.5139   18.132   2.8873   27.558   5.1107   42.515   3.3956   52.328   4.8833 -9.812569 5.947872 
1 1 1    3   28   25 o  133.503   1.6427  178.771   4.1078  179.239   5.0027  177.802   7.1973  133.810   1.8693  133.196   2.7018 0.6136322 3.285423 
1 1 1    3   28   26 f   42.660   3.5346   17.770   2.7559   16.976   3.2548   19.783   5.1794   41.094   3.9602   44.225   5.8557 -3.131214 7.069137 
1 1 1    3   28   27 o  150.349   1.6887  224.981   4.9320  220.320   6.2384  232.750   8.0541  148.319   2.1030  152.379   2.6428 -4.060028 3.377444 
1 1 1    3   28   28 o   78.317   2.0612   61.434   3.2226   60.369   4.4094   62.656   4.7215   77.594   2.8413   79.039   2.9868 -1.445137 4.122364 
1 1 1    3   28   29 o  149.471   1.7250  223.453   5.1440  216.722   6.9925  231.392   7.5942  147.033   2.3779  151.908   2.4996 -4.875198 3.449950 
1 1 1    3   28   30 o  133.539   1.8477  178.722   4.8213  179.537   7.6940  178.195   6.1865  133.747   2.8763  133.331   2.3200 0.4158478 3.695343 
1 1 1    3   28   31 o  143.882   1.8263  207.722   5.1178  207.592   8.2311  207.805   6.5343  143.791   2.8622  143.972   2.2693 -0.1813202 3.652643 
1 1 1    3   28   32 o  123.701   1.7058  153.499   4.2198  155.049   5.9561  151.938   5.9794  124.331   2.3953  123.072   2.4292 1.258888 3.411523 
1 1 1    3   28   33 o   82.613   2.2108   68.609   3.6436   68.001   4.9691   69.316   5.3584   82.234   3.0213   82.993   3.2282 -0.7588425 4.421530 
1 1 1    3   28   34 f   70.121   2.5422   49.611   3.5560   50.382   5.2380   48.952   4.8431   70.603   3.7095   69.638   3.4773 0.9645386 5.084485 
1 1 1    3   28   35 o   28.996   5.0601   9.1882   2.9819   11.874   4.1884   6.4278   4.2462   33.310   6.5195   24.683   7.7405 8.627197 10.12021 
1 1 1    3   28   36 o   55.238   2.9029   30.781   3.1806   25.708   4.3033   36.889   4.7219   50.223   4.2842   60.254   3.9184 -10.03109 5.805839 
1 1 1    3   28   37 o   53.308   2.9903   29.081   3.1849   29.773   4.4421   28.348   4.5689   53.993   4.1136   52.623   4.3412 1.370171 5.980605 
1 1 1    3   28   38 o   47.739   4.0653   23.082   3.8129   19.938   4.8669   28.079   6.1352   43.728   5.5650   51.751   5.9276 -8.023029 8.130553 
1 1 1    3   28   39 o   18.374   5.2518   0.7976   3.2928   4.9308   4.6525  -3.3507   4.6610   22.306   8.0826   14.443   6.7081 7.862390 10.50363 
1 1 1    3   28   40 o   25.553   6.3111   7.0793   4.0577   4.9354   5.8503   9.0668   5.6328   23.118   8.9170   27.988   8.9336 -4.869724 12.62228 
1 1 1    3   28   41 o   13.858   6.6745   0.0000   0.0000  ?   ?   -6.7776   5.4714  ?   ?    13.858   6.6745      ?      ? 
1 1 1    3   28   42 o   26.641   6.2575   8.1104   4.0208   11.757   5.9703   5.0838   5.4392   30.824   9.0792   22.459   8.6136 8.364819 12.51504 
1 1 1    3   28   43 o   27.185   7.4992   9.0494   6.2089   3.9801   9.4229   12.939   8.2541   23.777   10.410   30.592   10.797 -6.814627 14.99833 
1 1 1    3   28   44 o   20.761   6.2989   3.1537   4.4770   2.4269   8.0768   3.4761   5.3790   21.430   9.4911   20.092   8.2839 1.338577 12.59773 
1 1 1    3   28   45 o   24.268   7.2902   6.0783   6.2410   9.7154   9.1813   2.9542   8.5092   26.666   10.880   21.871   9.7069 4.795803 14.58040 
1 1 1    3   28   46 o   23.853   7.3249   5.7087   6.5290   8.7463   9.5673   3.0609   8.9322   25.724   10.852   21.981   9.8413 3.743610 14.64974 
1 1 1    3   29    0 o   27.044   5.4944   9.7965   3.0167   4.0682   4.4740   14.572   4.0851   16.943   9.3102   37.144   5.8374 0.000000 0.000000 
1 1 1    3   29    1 f  160.110   1.4540  256.603   4.6122  255.502   7.0132  257.442   6.1223  159.802   2.1944  160.418   1.9082 -0.6158905 2.908018 
1 1 1    3   29    2 o   94.703   1.5235   89.734   2.8857   89.510   4.0856   89.956   4.0763   94.586   2.1597   94.821   2.1495 -0.2356262 3.047078 
1 1 1    3   29    3 o  361.857   2.3959  1312.18   16.355  1314.44   20.050  1307.69   28.273  362.399   2.7663  361.315   3.9126 1.083435 4.791707 
1 1 1    3   29    4 o  208.047   1.5006  433.102   6.1969  433.454   8.2734  432.653   9.3531  208.150   1.9874  207.945   2.2489 0.2051544 3.001220 
1 1 1    3   29    5 o  290.065   1.6758  841.862   9.7213  849.534   13.804  834.313   13.692  291.376   2.3688  288.754   2.3710 2.622223 3.351520 
1 1 1    3   29    6 o  277.441   1.6235  770.058   9.0075  761.953   12.614  778.490   12.867  275.953   2.2856  278.930   2.3064 -2.976959 3.247074 
1 1 1    3   29    7 o  143.087   1.3882  205.205   3.9529  200.876   5.8566  208.827   5.3571  141.695   2.0666  144.479   1.8540 -2.783951 2.776329 
1 1 1    3   29    8 o  147.947   1.6592  218.898   4.5598  219.401   8.1324  218.668   5.5069  148.052   2.7464  147.842   1.8624 0.2101898 3.318383 
1 1 1    3   29    9 o  199.191   1.3867  396.195   5.5186  414.827   8.0300  379.517   7.5971  203.620   1.9718  194.762   1.9503 8.857712 2.773419 
1 1 1    3   29   10 o  291.517   1.7292  846.895   9.7757  865.386   15.989  835.855   12.354  294.018   2.7190  289.017   2.1372 5.001434 3.458401 
1 1 1    3   29   11 o  106.315   1.6381  112.840   3.4719  116.459   5.1529  109.831   4.6986  107.869   2.3885  104.760   2.2425 3.109032 3.276262 
1 1 1    3   29   12 o   65.457   2.1115   42.690   2.7573   39.504   3.7479   46.449   4.0710   62.809   2.9836   68.106   2.9888 -5.296894 4.223061 
1 1 1    3   29   13 o   21.882   4.8307   4.7257   2.4014   6.0914   3.3465   3.2758   3.4480   24.226   6.6903   19.538   6.9701 4.688129 9.661366 
1 1 1    3   29   14 o  142.046   1.5388  202.485   4.0743  203.476   4.9426  200.383   7.1969  142.610   1.7329  141.482   2.5434 1.127899 3.077638 
1 1 1    3   29   15 f   79.240   1.6936   62.616   2.5716   62.033   3.1994   63.681   4.3225   78.732   2.0318   79.749   2.7101 -1.016182 3.387177 
1 1 1    3   29   16 o  150.071   1.3499  223.963   3.9736  218.423   5.1105  232.432   6.3189  147.749   1.7295  152.394   2.0732 -4.644989 2.699850 
1 1 1    3   29   17 o   55.948   2.0848   30.570   2.2204   28.928   2.7152   33.884   3.8579   53.750   2.5257   58.145   3.3175 -4.394943 4.169566 
1 1 1    3   29   18 o   27.103   4.6223   8.0322   2.4548   9.2454   3.0983   5.9863   4.0234   29.862   5.3844   24.344   7.5148 5.518469 9.244689 
1 1 1    3   29   19 o   85.684   1.7851   73.502   3.0301   73.425   4.0173   73.604   4.6148   85.640   2.3455   85.729   2.6915 -0.8860016E-01 3.570099 
1 1 1    3   29   20 f  111.423   1.5628  124.212   3.4674  123.487   4.6823  125.093   5.1596  111.069   2.1078  111.777   2.3080 -0.7085724 3.125648 
1 1 1    3   29   21 o  122.933   1.9513  150.708   4.0995  150.064   4.6989  152.761   8.3883  122.445   1.9188  123.420   3.3983 -0.9751816 3.902550 
1 1 1    3   29   22 o   57.330   2.3036   32.328   2.4867   31.159   3.0164   34.808   4.3933   55.767   2.7044   58.892   3.7300 -3.125008 4.607249 
1 1 1    3   29   23 f  110.358   1.5630  121.560   3.3110  120.563   4.1296  123.354   5.5403  109.747   1.8814  110.969   2.4963 -1.221931 3.125912 
1 1 1    3   29   24 o  165.450   1.8104  274.453   5.9867  280.437   8.3791  268.212   8.5567  167.300   2.5042  163.599   2.6151 3.701523 3.620767 
1 1 1    3   29   25 o   79.338   2.1723   59.845   3.0766   56.189   3.5648   70.521   6.0910   74.887   2.3801   83.788   3.6347 -8.901276 4.344698 
1 1 1    3   29   26 o  110.408   1.5909  120.833   3.4315  116.438   4.3689  127.909   5.5443  107.832   2.0258  112.983   2.4536 -5.150558 3.181818 
1 1 1    3   29   27 o   60.085   2.6267   35.838   2.9489   35.081   3.5633   37.485   5.2535   59.138   3.0127   61.033   4.3038 -1.895119 5.253464 
1 1 1    3   29   28 o   45.446   4.3077   22.796   3.0417   24.021   3.4644   18.674   6.3537   48.877   3.5440   42.014   7.8526 6.862522 8.615339 
1 1 1    3   29   29 f   67.030   2.6568   45.115   3.4966   44.705   4.5233   45.724   5.5118   66.691   3.3912   67.369   4.0907 -0.6777191 5.313601 
1 1 1    3   29   30 o   48.644   3.1731   23.951   3.0657   27.545   4.3817   20.505   4.2908   52.257   4.1925   45.032   4.7643 7.225651 6.346241 
1 1 1    3   29   31 o   59.287   3.3017   37.269   3.6544   30.161   6.0473   41.359   4.5866   54.479   5.5502   64.095   3.5779 -9.616489 6.603481 
1 1 1    3   29   32 o   72.841   2.4132   53.086   3.4836   51.012   4.5877   55.911   5.3534   71.200   3.2217   74.483   3.5937 -3.283607 4.826422 
1 1 1    3   29   33 o  101.406   1.8826  103.387   3.8177  101.334   5.3827  105.464   5.4155  100.390   2.6809  102.423   2.6437 -2.032928 3.765174 
1 1 1    3   29   34 o   48.763   3.4836   23.875   3.3668   20.333   4.4524   28.606   5.1450   44.597   4.9918   52.928   4.8604 -8.330120 6.967159 
1 1 1    3   29   35 o   72.901   2.3274   53.852   3.3857   51.378   4.8781   56.152   4.7029   71.249   3.4233   74.553   3.1540 -3.303963 4.654746 
1 1 1    3   29   36 o   48.495   3.3806   24.114   3.2419   24.476   4.9847   23.849   4.2677   48.716   5.1161   48.274   4.4203 0.4420357 6.761198 
1 1 1    3   29   37 o   42.893   3.7638   19.034   3.2078   18.424   4.2716   19.822   4.8578   42.186   5.0628   43.601   5.5708 -1.414936 7.527631 
1 1 1    3   29   38 o   23.200   6.0084   5.3836   3.6804   6.5622   4.6845   3.4826   5.9492   24.519   8.1597   21.881   8.8218 2.638256 12.01684 
1 1 1    3   29   39 o   18.907   5.5854   1.4809   3.5186   2.6897   5.3159   0.5384   4.6940   20.362   8.2882   17.451   7.4897 2.911028 11.17090 
1 1 1    3   29   40 f   18.579   5.6935   0.5926   3.9382   1.8327   5.6130  -0.6099   5.5270   19.614   8.2949   17.544   7.8011 2.069386 11.38700 
1 1 1    3   29   41 o   29.730   8.8365   0.0000   0.0000  ?   ?    10.788   5.6343  ?   ?    29.730   8.8365      ?      ? 
1 1 1    3   29   42 o   15.732   5.4540  -7.8714   4.5804  -7.1777   9.4715  -8.0832   5.2330   18.718   8.9582   12.746   6.2237 5.972824 10.90799 
1 1 1    3   29   43 o   19.167   6.2536  -1.4747   5.6009  -0.1632   7.5084  -3.1199   8.4096   19.474   8.8479   18.860   8.8399 0.6139908 12.50716 
1 1 1    3   29   44 o   24.579   7.0629   6.7790   5.5893   3.1190   7.7963   10.650   8.0173   21.575   9.4575   27.583   10.493 -6.007618 14.12586 
1 1 1    3   29   45 o   21.368   6.6588   2.1637   5.8572   6.7355   7.7880  -3.7898   8.8872   23.979   9.9336   18.757   8.8704 5.221525 13.31766 
1 1 1    3   29   46 o   22.745   6.9691   5.7013   5.9599   1.3532   8.0313   11.030   8.8913   19.576   8.9781   25.913   10.662 -6.337132 13.93822 
1 1 1    3   30    0 o  310.414   3.0888  961.022   17.781  976.703   31.885  953.945   21.421  312.143   5.1105  308.685   3.4707 0.000000 0.000000 
1 1 1    3   30    1 o   93.884   1.5485   88.135   2.9066   90.697   4.1765   85.729   4.0477   95.206   2.1934   92.562   2.1865 2.644257 3.097022 
1 1 1    3   30    2 o  194.913   1.7055  383.624   6.3274  391.718   7.8707  368.834   10.639  197.869   1.9889  191.957   2.7712 5.912125 3.411021 
1 1 1    3   30    3 o  272.773   1.6199  744.363   8.8357  754.947   12.639  734.245   12.357  274.669   2.3007  270.878   2.2809 3.790558 3.239739 
1 1 1    3   30    4 o   91.894   1.5385   84.508   2.8247   84.708   3.9107   84.289   4.0844   92.009   2.1252   91.779   2.2251 0.2305527 3.076932 
1 1 1    3   30    5 o  364.834   1.9707  1331.09   14.369  1367.17   20.810  1298.22   19.864  369.549   2.8155  360.119   2.7580 9.430695 3.941323 
1 1 1    3   30    6 o   24.663   5.0821   5.4755   2.5825   8.9858   4.5408   3.7972   3.1397   29.314   7.6606   20.013   6.6802 9.300922 10.16412 
1 1 1    3   30    7 o   92.728   1.4824   86.060   2.7484   88.096   3.8803   84.010   3.8935   93.829   2.0678   91.626   2.1247 2.203323 2.964758 
1 1 1    3   30    8 o  107.461   1.4273  115.581   3.0662  116.717   4.2856  114.388   4.3886  108.003   1.9840  106.918   2.0523 1.085243 2.854541 
1 1 1    3   30    9 o  187.016   1.3660  349.859   5.1085  357.153   7.2922  342.831   7.1586  188.930   1.9299  185.103   1.9337 3.826996 2.731944 
1 1 1    3   30   10 o  128.870   1.3716  164.937   3.4627  172.167   5.5342  160.285   4.4388  131.167   2.1096  126.573   1.7535 4.593361 2.743201 
1 1 1    3   30   11 o  196.100   1.5027  384.668   5.8918  391.541   8.4544  378.178   8.2152  197.801   2.1371  194.398   2.1130 3.403076 3.005314 
1 1 1    3   30   12 o  102.464   1.4891  104.840   2.9655  104.111   3.7663  106.029   4.8107  102.005   1.8461  102.923   2.3370 -0.9177704 2.978224 
1 1 1    3   30   13 o   42.354   3.3579   18.265   2.7683   19.243   3.5853   16.820   4.3563   43.800   4.0928   40.907   5.3246 2.892933 6.715776 
1 1 1    3   30   14 o   50.501   2.6642   25.469   2.6817   22.685   3.6758   28.636   3.9212   47.560   3.8644   53.443   3.6686 -5.883160 5.328438 
1 1 1    3   30   15 o   68.088   1.9887   46.467   2.7041   47.116   3.7393   45.756   3.9151   68.590   2.7258   67.586   2.8964 1.003746 3.977354 
1 1 1    3   30   16 o  219.785   1.6071  482.853   7.0354  491.118   10.473  476.056   9.4978  221.487   2.3642  218.083   2.1776 3.404190 3.214212 
1 1 1    3   30   17 o  126.260   1.6225  159.688   4.0528  160.276   5.3570  158.900   6.1974  126.543   2.1167  125.978   2.4597 0.5643997 3.245061 
1 1 1    3   30   18 o  240.857   1.6740  581.019   8.0491  577.735   11.724  583.947   11.070  240.204   2.4405  241.511   2.2919 -1.306366 3.347926 
1 1 1    3   30   19 f   80.265   2.1355   65.253   3.2281   66.670   3.9718   62.496   5.5407   81.593   2.4339   78.937   3.5095 2.655968 4.270911 
1 1 1    3   30   20 o  114.219   1.4988  129.919   3.2848  128.203   4.0896  133.040   5.5141  113.180   1.8067  115.259   2.3921 -2.079422 2.997660 
1 1 1    3   30   21 o   49.392   2.5120   23.726   2.3581   22.209   2.8730   26.858   4.1278   47.069   3.0519   51.716   3.9908 -4.647057 5.024056 
1 1 1    3   30   22 o   39.280   3.1810   15.093   2.3296   14.390   2.7943   16.695   4.2185   37.859   3.6905   40.701   5.1823 -2.842007 6.362058 
1 1 1    3   30   23 o  101.530   2.1034   97.674   3.4239   94.107   3.7993  113.096   7.9003   96.949   1.9594  106.111   3.7226 -9.162254 4.206830 
1 1 1    3   30   24 o  114.752   1.7415  133.347   3.6816  135.605   4.4373  128.360   6.5953  116.376   1.9065  113.129   2.9150 3.246895 3.483042 
1 1 1    3   30   25 o  166.605   1.5940  278.018   5.3110  276.895   7.4727  279.164   7.5496  166.266   2.2472  166.944   2.2611 -0.6784058 3.187902 
1 1 1    3   30   26 o  103.741   1.7238  106.558   3.5331  100.105   4.5948  115.894   5.5263   99.956   2.2984  107.525   2.5698 -7.568443 3.447677 
1 1 1    3   30   27 o   81.582   2.1252   66.223   3.2615   65.092   3.9696   68.572   5.7215   80.573   2.4634   82.591   3.4637 -2.018814 4.250354 
1 1 1    3   30   28 o   44.948   3.4522   18.120   2.9231   12.991   3.5197   29.523   5.2480   35.847   4.9092   54.048   4.8549 -18.20021 6.904428 
1 1 1    3   30   29 o   23.666   5.6936   3.6667   2.9856   1.7121   3.4427   9.5963   5.9963   17.147   6.7843   30.184   9.1455 -13.03731 11.38715 
1 1 1    3   30   30 o  100.281   2.1064  100.934   4.2090   99.886   5.6984  102.193   6.2438   99.728   2.8570  100.835   3.0960 -1.107437 4.212809 
1 1 1    3   30   31 o   46.053   4.0487   22.697   3.4939   18.034   5.6903   25.520   4.4267   41.883   6.7930   50.222   4.4071 -8.338570 8.097413 
1 1 1    3   30   32 o   38.758   3.7887   15.242   2.9179   13.009   3.9648   17.881   4.3100   35.650   5.5607   41.866   5.1474 -6.215572 7.577381 
1 1 1    3   30   33 o   54.205   2.8205   29.828   3.0478   32.883   4.3437   26.864   4.2776   56.975   3.8119   51.435   4.1583 5.540165 5.641067 
1 1 1    3   30   34 o   29.517   5.2172   9.4436   3.0733   8.2055   4.1573   10.936   4.5637   27.410   7.4074   31.624   7.3490 -4.213728 10.43442 
1 1 1    3   30   35 o   18.104   5.1174   1.8393   2.8548   0.4381   4.0557   3.2154   4.0191   16.514   7.0203   19.695   7.4475 -3.181702 10.23476 
1 1 1    3   30   36 o   26.087   5.5671   7.4849   3.1437   6.7724   4.2932   8.3085   4.6159   24.890   7.7788   27.283   7.9664 -2.392946 11.13429 
1 1 1    3   30   37 o   59.206   3.0257   36.174   3.5737   34.439   5.1526   37.783   4.9609   57.761   4.4603   60.651   4.0897 -2.890575 6.051428 
1 1 1    3   30   38 o   24.199   6.1624   6.0321   3.8160   6.1284   5.2641   5.9255   5.5396   24.234   8.6155   24.164   8.8133 0.7048988E-01 12.32481 
1 1 1    3   30   39 o   34.791   5.6485   14.161   3.8576   15.878   5.4220   12.401   5.4896   37.235   7.5440   32.346   8.4091 4.889378 11.29708 
1 1 1    3   30   40 o   25.587   6.7123   7.5641   4.8262  -0.1838   9.7054   10.109   5.5627   22.340   10.118   28.834   8.8230 -6.493563 13.42461 
1 1 1    3   30   41 o   24.775   8.8391   0.0000   0.0000  ?   ?    7.1858   5.5452  ?   ?    24.775   8.8391      ?      ? 
1 1 1    3   30   42 o   19.692   6.3409  -0.5302   5.5319   1.0727   7.7807  -2.1688   7.8666   20.532   9.1891   18.853   8.7402 1.679237 12.68188 
1 1 1    3   30   43 o   28.376   7.4143   11.265   5.7198   14.453   8.0444   8.0056   8.1344   31.417   10.693   25.336   10.274 6.080276 14.82858 
1 1 1    3   30   44 f   24.858   7.2197   6.9069   6.1404   0.9199   8.8954   12.356   8.4867   20.921   9.5387   28.794   10.840 -7.872538 14.43937 
1 1 1    3   30   45 o   22.891   7.0548   4.9165   6.1886   0.6768   8.4508   9.8194   9.0878   19.982   9.1834   25.800   10.712 -5.817579 14.10955 
1 1 1    3   31    0 o  222.359   2.4188  496.900   10.493  503.076   13.493  487.448   16.692  224.155   3.0109  220.564   3.7865 0.000000 0.000000 
1 1 1    3   31    1 o  136.012   1.5798  186.690   4.1645  191.727   5.3125  178.659   6.7074  138.426   1.9189  133.599   2.5103 4.827682 3.159673 
1 1 1    3   31    2 o  104.426   1.4397  108.911   3.0040  114.451   4.3612  103.911   4.1437  106.947   2.0390  101.904   2.0331 5.042870 2.879396 
1 1 1    3   31    3 o  139.998   1.3719  196.104   3.8406  201.103   5.4519  191.178   5.4113  141.770   1.9228  138.226   1.9574 3.544098 2.743817 
1 1 1    3   31    4 o  181.538   1.7334  324.784   5.8498  343.567   10.553  316.452   7.0286  185.238   2.8485  177.837   1.9761 7.401627 3.466825 
1 1 1    3   31    5 o  152.678   1.4349  233.175   4.3564  234.027   6.5261  232.490   5.8509  152.925   2.1338  152.432   1.9192 0.4928589 2.869875 
1 1 1    3   31    6 o  291.841   1.6915  852.464   9.8726  856.498   14.005  848.479   13.919  292.527   2.3938  291.155   2.3904 1.372101 3.382917 
1 1 1    3   31    7 o  438.894   2.2903  1928.82   20.099  1958.82   28.819  1900.41   28.045  442.211   3.2585  435.577   3.2193 6.633667 4.580576 
1 1 1    3   31    8 o  285.348   1.6669  814.618   9.5103  830.334   13.642  799.758   13.265  288.024   2.3682  282.673   2.3464 5.350525 3.333738 
1 1 1    3   31    9 o  243.713   1.5288  594.365   7.4514  602.560   10.598  586.355   10.478  245.374   2.1597  242.051   2.1645 3.322495 3.057633 
1 1 1    3   31   10 o  217.897   1.7396  477.565   7.2655  467.318   12.086  483.363   9.0915  216.023   2.7975  219.770   2.0684 -3.747498 3.479126 
1 1 1    3   31   11 o  242.800   1.5429  590.384   7.4765  595.351   10.271  584.784   10.905  243.894   2.1055  241.705   2.2558 2.189209 3.085731 
1 1 1    3   31   12 o   44.894   2.4969   20.142   2.2021   19.877   2.8489   20.535   3.4708   44.538   3.1982   45.249   3.8352 -0.7109261 4.993762 
1 1 1    3   31   13 o  173.972   1.4047  302.396   4.8418  299.260   6.4065  306.573   7.3939  172.932   1.8523  175.013   2.1124 -2.081955 2.809494 
1 1 1    3   31   14 o   91.983   1.5910   84.802   2.8576   85.196   3.6685   84.196   4.5569   92.265   1.9880   91.701   2.4846 0.5635147 3.182070 
1 1 1    3   31   15 o  241.100   1.5448  582.344   7.4236  587.908   10.114  575.846   10.931  242.360   2.0866  239.841   2.2787 2.519653 3.089694 
1 1 1    3   31   16 o   29.282   4.2189   8.6876   2.1087   8.5733   2.4177   9.0510   4.3110   29.226   4.1363   29.339   7.3544 -0.1137657 8.437759 
1 1 1    3   31   17 f   87.940   1.8111   77.111   3.1636   74.666   4.2060   80.296   4.8009   86.349   2.4355   89.531   2.6811 -3.182648 3.622135 
1 1 1    3   31   18 o   94.779   1.7275   86.270   2.9753   81.541   3.4916   98.810   5.6855   90.257   1.9343   99.301   2.8628 -9.043266 3.454977 
1 1 1    3   31   19 o   90.823   1.6799   83.437   2.8740   85.142   3.5355   80.116   4.9347   92.228   1.9167   89.419   2.7593 2.809135 3.359726 
1 1 1    3   31   20 o   43.915   2.8919   18.722   2.4444   17.144   3.0156   21.746   4.1740   41.328   3.6483   46.502   4.4880 -5.173561 5.783813 
1 1 1    3   31   21 o   85.852   1.7223   73.356   2.8265   72.225   3.5010   75.471   4.7897   84.930   2.0611   86.773   2.7599 -1.842804 3.444608 
1 1 1    3   31   22 o  104.407   2.1346  104.821   3.5803  101.919   3.9831  117.033   8.1706  100.889   1.9740  107.924   3.7854 -7.034355 4.269147 
1 1 1    3   31   23 o   87.875   1.9864   77.678   3.1038   77.972   3.6396   76.893   5.9431   88.237   2.0624   87.514   3.3955 0.7231522 3.972785 
1 1 1    3   31   24 o  115.782   1.5443  134.641   3.4896  136.045   4.4830  132.481   5.5588  116.570   1.9229  114.994   2.4170 1.576187 3.088570 
1 1 1    3   31   25 o   84.530   1.8382   71.104   2.9730   69.819   3.6845   73.501   5.0329   83.476   2.2069   85.584   2.9403 -2.108139 3.676402 
1 1 1    3   31   26 o   13.742   4.4084  -4.2741   2.5820  -6.9328   3.1749   0.9188   4.4370   9.4535   4.6587   18.031   7.4854 -8.577073 8.816750 
1 1 1    3   31   27 o   54.923   2.6063   31.232   2.7796   36.101   3.7230   25.099   4.1782   59.950   3.1051   49.896   4.1869 10.05340 5.212637 
1 1 1    3   31   28 o  113.206   1.9019  126.823   4.1623  121.921   5.2068  135.501   6.9281  110.265   2.3610  116.148   2.9825 -5.882950 3.803889 
1 1 1    3   31   29 o   42.213   3.6195   18.049   3.0513   16.717   4.2439   19.475   4.3902   40.590   5.2278   43.837   5.0074 -3.247513 7.239050 
1 1 1    3   31   30 o   98.044   1.9732   95.740   3.6928   93.805   4.5618   99.417   6.2896   96.687   2.3590   99.401   3.1638 -2.714386 3.946444 
1 1 1    3   31   31 o   55.256   3.3580   31.308   3.4685   31.773   4.2339   30.357   6.0483   56.060   3.7763   54.452   5.5538 1.607887 6.715994 
1 1 1    3   31   32 o   27.390   5.3173   7.3704   2.9741   5.0721   3.7008   11.561   4.9976   22.262   7.2525   32.517   7.7778 -10.25498 10.63452 
1 1 1    3   31   33 o   54.745   2.7480   30.410   3.0027   33.123   4.3099   27.852   4.1859   57.140   3.7713   52.350   3.9980 4.790241 5.496078 
1 1 1    3   31   34 o   46.569   3.4490   22.061   3.1772   20.873   4.1516   23.741   4.9358   45.140   4.5986   47.999   5.1416 -2.859074 6.898099 
1 1 1    3   31   35 o   17.025   5.1673   0.3247   3.1502   0.2835   4.2726   0.3737   4.6632   16.652   7.1462   17.397   7.4658 -0.7452393 10.33468 
1 1 1    3   31   36 o   56.790   2.9219   32.760   3.2971   29.977   4.3689   36.443   5.0254   54.052   4.0414   59.528   4.2210 -5.475784 5.843802 
1 1 1    3   31   37 o   45.657   4.0688   21.955   3.6664   21.868   5.6435   22.018   4.8229   45.388   6.2169   45.926   5.2507 -0.5377655 8.137541 
1 1 1    3   31   38 o   48.577   5.1651   26.690   4.6579   27.824   5.8943   24.805   7.6010   51.079   5.7698   46.074   8.5688 5.004150 10.33029 
1 1 1    3   31   39 o   22.191   6.6918   2.6439   4.6116   5.3805   9.2591   1.7410   5.3181   25.321   10.678   19.060   8.0680 6.261656 13.38369 
1 1 1    3   31   40 o   27.000   6.9254   8.5587   4.5385   9.6389   8.4713   8.1238   5.3749   27.985   10.745   26.015   8.7403 1.970173 13.85079 
1 1 1    3   31   41 o   27.570   7.4104   8.7106   5.9944   16.263   8.9837   2.6492   8.0480   33.305   11.300   21.836   9.5901 11.46894 14.82076 
1 1 1    3   31   42 o   26.961   7.1033   8.6192   5.5290   2.5190   7.4954   15.901   8.1890   21.020   9.2432   32.902   10.788 -11.88154 14.20659 
1 1 1    3   31   43 o   22.220   6.8897   3.7789   5.9035   2.1054   8.7360   5.1854   8.0089   21.472   9.6686   22.968   9.8178 -1.495710 13.77932 
1 1 1    3   31   44 o   27.767   7.5687   11.626   6.0234   12.920   7.8504   9.7743   9.3922   29.283   10.510   26.252   10.894 3.030956 15.13750 
1 1 1    3   32    0 o  269.580   2.2938  727.333   12.355  736.710   17.848  718.705   17.120  271.243   3.2911  267.917   3.1961 0.000000 0.000000 
1 1 1    3   32    1 o  286.761   1.9570  823.577   11.220  835.334   15.752  811.466   15.986  288.845   2.7267  284.677   2.8078 4.166992 3.913948 
1 1 1    3   32    2 o  186.052   1.8571  343.208   6.7293  360.946   10.952  332.450   8.5292  189.855   2.8844  182.249   2.3400 7.605484 3.714165 
1 1 1    3   32    3 o  165.109   1.6153  273.391   5.1494  270.765   8.4488  274.942   6.4952  164.458   2.5687  165.760   1.9592 -1.302231 3.230566 
1 1 1    3   32    4 o  183.340   1.4919  335.600   5.4275  342.586   8.2457  330.260   7.2095  185.012   2.2284  181.669   1.9842 3.342728 2.983799 
1 1 1    3   32    5 o  140.260   1.3832  196.938   3.8785  200.331   5.4364  193.420   5.5350  141.492   1.9211  139.027   1.9906 2.465469 2.766427 
1 1 1    3   32    6 o  152.449   1.3577  232.342   4.1376  225.239   5.7431  240.008   5.9661  150.029   1.9140  154.869   1.9262 -4.839859 2.715430 
1 1 1    3   32    7 o  265.304   1.6085  704.281   8.5314  695.039   11.875  714.140   12.266  263.509   2.2532  267.100   2.2961 -3.591400 3.216925 
1 1 1    3   32    8 o  185.436   1.3905  344.165   5.1565  348.419   7.2707  339.860   7.3144  186.590   1.9483  184.282   1.9846 2.308716 2.781082 
1 1 1    3   32    9 o  191.412   1.4993  366.668   5.6911  367.076   8.6311  366.355   7.5699  191.495   2.2536  191.329   1.9782 0.1659851 2.998695 
1 1 1    3   32   10 o  172.844   1.4480  300.033   4.9791  287.556   7.3392  310.671   6.7774  169.495   2.1650  176.193   1.9233 -6.698181 2.895931 
1 1 1    3   32   11 o  224.607   1.5035  504.610   6.7194  501.694   9.0450  508.201   10.038  223.893   2.0199  225.321   2.2274 -1.427368 3.006906 
1 1 1    3   32   12 o  118.468   1.6846  141.578   3.8406  144.575   4.8423  136.496   6.3058  120.190   2.0145  116.746   2.7007 3.444466 3.369220 
1 1 1    3   32   13 o   80.120   1.7460   64.856   2.7086   66.714   3.4522   61.878   4.3689   81.641   2.1142   78.599   2.7792 3.041451 3.492018 
1 1 1    3   32   14 o  263.486   1.7512  693.506   9.0141  687.390   11.544  703.059   14.428  262.039   2.2028  264.933   2.7230 -2.893799 3.502448 
1 1 1    3   32   15 o   95.359   1.7378   90.457   3.1247   89.265   3.8151   92.887   5.4463   94.434   2.0200   96.285   2.8282 -1.851433 3.475499 
1 1 1    3   32   16 o  119.621   1.5850  144.327   3.5924  146.641   4.4403  139.942   6.1120  121.044   1.8342  118.197   2.5855 2.846489 3.170028 
1 1 1    3   32   17 o   91.594   1.7141   84.854   3.0749   88.542   4.0144   79.620   4.7830   94.041   2.1344   89.147   2.6827 4.894135 3.428195 
1 1 1    3   32   18 o   45.456   2.8010   20.541   2.3812   20.168   2.8818   21.343   4.2280   44.846   3.2130   46.066   4.5891 -1.220123 5.602015 
1 1 1    3   32   19 o   53.259   2.5438   29.736   2.5578   33.197   3.2507   24.109   4.1443   57.549   2.8244   48.970   4.2315 8.578735 5.087504 
1 1 1    3   32   20 o   23.357   4.6748   5.7465   2.2572   6.1994   2.8552   4.9916   3.6859   24.279   5.9242   22.435   7.2333 1.844931 9.349639 
1 1 1    3   32   21 o   28.511   4.6289   7.9987   2.4371   6.9752   2.9219   10.339   4.4178   25.756   5.8102   31.266   7.2076 -5.510359 9.257848 
1 1 1    3   32   22 o   51.721   3.1784   29.077   2.7525   31.229   3.1981   22.929   5.4059   55.808   2.8653   47.634   5.6745 8.174076 6.356886 
1 1 1    3   32   23 o   45.797   2.9847   21.111   2.5793   21.132   3.1632   21.069   4.4558   45.877   3.4475   45.717   4.8731 0.1599846 5.969305 
1 1 1    3   32   24 o  106.393   1.6374  112.841   3.3617  111.150   4.2160  115.793   5.5704  105.336   2.0012  107.450   2.5921 -2.114037 3.274732 
1 1 1    3   32   25 f   74.667   2.0439   54.450   2.9100   51.251   3.5621   60.869   5.0458   71.493   2.4912   77.841   3.2411 -6.347816 4.087858 
1 1 1    3   32   26 o   70.622   2.2838   49.010   3.0044   47.172   3.6074   53.171   5.4277   68.569   2.6305   72.676   3.7342 -4.107666 4.567659 
1 1 1    3   32   27 o  118.812   1.7772  139.466   3.9255  135.935   4.7176  147.415   7.0777  116.470   2.0252  121.154   2.9209 -4.683350 3.554355 
1 1 1    3   32   28 o   33.184   4.6461   11.637   2.9566   11.579   3.9581   11.710   4.4470   33.172   6.1960   33.195   6.9250 -0.2291870E-01 9.292277 
1 1 1    3   32   29 o  120.718   1.6315  146.540   3.8831  148.161   5.0967  144.296   5.9953  121.551   2.0965  119.884   2.5004 1.666946 3.263048 
1 1 1    3   32   30 o   47.615   3.2596   22.483   2.9912   21.034   3.7092   25.178   5.0584   45.563   4.0704   49.667   5.0922 -4.104088 6.519106 
1 1 1    3   32   31 o   52.589   3.1271   28.034   3.2707   32.427   4.7765   24.155   4.4879   56.493   4.2275   48.685   4.6091 7.807545 6.254259 
1 1 1    3   32   32 o   28.719   5.1275   8.8407   2.8494   8.4310   3.5351   9.6005   4.8144   27.921   6.4546   29.516   7.9689 -1.594873 10.25503 
1 1 1    3   32   33 o   35.711   4.7116   14.414   3.1711   17.903   4.2052   9.8151   4.8284   41.701   5.0421   29.721   7.9609 11.97978 9.423288 
1 1 1    3   32   34 o   33.556   4.8687   10.174   3.2480   4.5020   3.9429   22.149   5.7294   21.276   7.4671   45.836   6.2498 -24.56048 9.737426 
1 1 1    3   32   35 o   28.127   5.0649   8.7683   2.8647   7.4095   3.8831   10.391   4.2436   25.754   7.2392   30.500   7.0857 -4.746672 10.12987 
1 1 1    3   32   36 o   18.175   5.2831   1.6736   3.0964   0.9458   4.3417   2.4270   4.4171   17.330   7.3105   19.019   7.6290 -1.689459 10.56624 
1 1 1    3   32   37 o   31.670   6.6177   11.144   3.4986   12.737   9.7816   10.911   3.7464   31.909   11.704   31.430   6.1800 0.4789124 13.23548 
1 1 1    3   32   38 o   32.145   7.0972   10.489   4.3158   19.785   9.5406   8.0975   4.8392   38.092   11.535   26.198   8.2721 11.89464 14.19434 
1 1 1    3   32   39 o   23.934   7.1283   4.2547   6.0230  -0.4191   9.2454   7.7008   7.9388   21.647   9.8306   26.222   10.325 -4.574879 14.25666 
1 1 1    3   32   40 o   36.179   10.649   0.0000   0.0000  ?   ?    18.208   8.2164  ?   ?    36.179   10.649      ?      ? 
1 1 1    3   32   41 o   19.323   6.3270  -1.5959   5.8122  -2.6372   8.5656  -0.7073   7.9127   19.153   8.9672   19.494   8.9283 -0.3410168 12.65403 
1 1 1    3   32   42 f   33.810   7.3618   16.656   5.7034   21.271   8.0181   11.930   8.1144   38.953   10.180   28.667   10.638 10.28621 14.72356 
1 1 1    3   32   43 o   22.512   6.9226   4.2438   5.8474   6.9388   8.5656   1.8917   8.0020   24.297   10.260   20.727   9.2965 3.569759 13.84514 
1 1 1    3   33    0 o   13.256   6.1403  -0.2883   3.8629   1.1638   4.6953  -3.3297   6.7952   13.556   8.5135   12.957   8.8505 0.000000 0.000000 
1 1 1    3   33    1 o   57.774   2.2833   33.470   2.6231   33.228   3.9181   33.667   3.5312   57.577   3.4025   57.970   3.0457 -0.3929253 4.566559 
1 1 1    3   33    2 f  230.664   1.6202  533.255   7.4299  526.601   11.095  538.666   10.004  229.344   2.4188  231.984   2.1562 -2.639938 3.240405 
1 1 1    3   33    3 o  105.734   1.6190  111.538   3.3699  109.833   4.3779  114.017   5.2789  104.755   2.0896  106.713   2.4734 -1.957893 3.237934 
1 1 1    3   33    4 o  334.746   2.0098  1121.98   13.332  1125.29   20.289  1119.46   17.687  335.145   3.0269  334.348   2.6449 0.7971497 4.019647 
1 1 1    3   33    5 o  154.525   1.4754  238.689   4.5285  241.535   6.8337  236.460   6.0469  155.338   2.1996  153.712   1.9669 1.625809 2.950791 
1 1 1    3   33    6 f  196.329   1.4236  385.521   5.5865  379.167   7.7426  392.421   8.0684  194.645   1.9889  198.013   2.0373 -3.368729 2.847197 
1 1 1    3   33    7 o  130.651   1.4057  170.865   3.6721  172.477   5.1508  169.198   5.2366  131.280   1.9618  130.023   2.0137 1.256439 2.811344 
1 1 1    3   33    8 o   29.221   4.1229   9.3787   2.3305   5.2450   3.4690   12.779   3.1463   22.765   6.9678   35.678   4.4092 -12.91377 8.245718 
1 1 1    3   33    9 o  121.854   1.4149  148.584   3.4475  147.601   4.8221  149.613   4.9308  121.442   1.9854  122.266   2.0164 -0.8231735 2.829768 
1 1 1    3   33   10 f  111.677   1.5381  125.079   3.4200  122.156   5.0504  127.555   4.6479  110.464   2.2860  112.890   2.0586 -2.426598 3.076300 
1 1 1    3   33   11 o  182.404   1.6939  333.317   6.1210  334.483   8.1255  331.787   9.3073  182.789   2.2226  182.019   2.5567 0.7700653 3.387730 
1 1 1    3   33   12 o  103.804   1.6074  107.561   3.2385  106.564   4.1017  109.210   5.2771  103.182   1.9876  104.425   2.5267 -1.242989 3.214805 
1 1 1    3   33   13 o  132.174   1.5727  175.690   3.9748  177.605   4.9572  172.242   6.6516  133.212   1.8607  131.137   2.5361 2.074738 3.145469 
1 1 1    3   33   14 o  205.891   1.8404  430.416   6.9324  439.305   8.3195  410.226   12.539  209.490   1.9857  202.292   3.0992 7.198181 3.680754 
1 1 1    3   33   15 o  197.714   1.4924  392.279   5.8565  399.174   7.8516  383.631   8.7926  199.692   1.9659  195.736   2.2460 3.956589 2.984893 
1 1 1    3   33   16 o  184.740   1.6653  343.366   6.0681  351.779   8.0019  331.982   9.3087  187.440   2.1345  182.040   2.5568 5.400131 3.330666 
1 1 1    3   33   17 o  139.645   1.4726  194.437   4.0239  191.375   5.1612  199.182   6.4255  138.267   1.8664  141.023   2.2782 -2.756058 2.945104 
1 1 1    3   33   18 o   16.477   4.5228   1.3575   2.1692   0.1017   2.8510   3.0839   3.3428   13.925   5.9014   19.029   6.8554 -5.104612 9.045644 
1 1 1    3   33   19 o   78.052   2.1605   62.637   2.9753   64.460   3.4969   57.857   5.6624   80.221   2.1796   75.882   3.7310 4.338882 4.321020 
1 1 1    3   33   20 o   44.552   3.3390   20.996   2.5758   22.133   3.0203   17.964   4.9327   46.963   3.2156   42.140   5.8528 4.823372 6.677959 
1 1 1    3   33   21 o  114.883   1.7411  131.215   3.6831  129.648   4.4050  134.856   6.7142  113.795   1.9355  115.972   2.8947 -2.177368 3.482181 
1 1 1    3   33   22 o   78.606   2.0053   61.564   2.9711   60.736   3.6263   63.253   5.1824   77.849   2.3290   79.363   3.2650 -1.514053 4.010556 
1 1 1    3   33   23 o   61.164   2.2905   36.153   2.6898   32.857   3.3042   42.628   4.6314   57.217   2.8875   65.111   3.5565 -7.894066 4.581083 
1 1 1    3   33   24 o  105.221   1.6782  111.703   3.4065  113.757   4.3063  108.268   5.5682  106.559   2.0206  103.884   2.6800 2.675430 3.356411 
1 1 1    3   33   25 o   85.010   2.0135   72.874   3.2003   73.466   3.8970   71.647   5.6086   85.604   2.2762   84.417   3.3220 1.187263 4.026994 
1 1 1    3   33   26 o   83.931   2.0521   67.007   3.2055   61.218   3.8119   80.984   5.9233   78.122   2.4397   89.739   3.3003 -11.61722 4.104133 
1 1 1    3   33   27 o  104.828   1.8640  109.345   3.7536  106.899   4.6711  113.804   6.3066  103.243   2.2622  106.414   2.9632 -3.171654 3.728030 
1 1 1    3   33   28 o   37.468   4.0107   12.640   2.7307   8.0872   3.2841   22.838   4.9153   27.571   6.1170   47.364   5.1888 -19.79312 8.021345 
1 1 1    3   33   29 o   53.331   2.6572   28.072   2.7807   25.391   3.5425   32.376   4.4882   50.130   3.5333   56.532   3.9696 -6.401714 5.314318 
1 1 1    3   33   30 o   22.288   4.9363   4.6031   2.5387   2.3591   3.2975   7.8688   3.9781   17.631   6.7228   26.945   7.2299 -9.313225 9.872576 
1 1 1    3   33   31 o   73.787   2.4010   55.250   3.5304   52.944   5.1485   57.296   4.8503   72.286   3.5612   75.288   3.2212 -3.002014 4.801921 
1 1 1    3   33   32 o   45.603   3.1416   21.227   2.8535   20.676   3.8441   21.903   4.2586   44.984   4.2727   46.221   4.6068 -1.236641 6.283184 
1 1 1    3   33   33 o   34.741   4.0949   13.197   2.6893   15.539   3.6227   10.322   4.0138   38.839   4.6637   30.642   6.7323 8.197664 8.189890 
1 1 1    3   33   34 o   40.049   4.5496   17.240   3.1639   17.155   3.7309   17.458   5.9702   40.743   4.5785   39.354   7.8634 1.388836 9.099201 
1 1 1    3   33   35 o   33.064   5.5587   11.745   3.5253   9.6710   4.3916   15.502   5.9114   29.285   7.4724   36.844   8.2318 -7.558994 11.11748 
1 1 1    3   33   36 f   40.829   6.6155   22.845   5.1641   12.515   9.9106   26.695   6.0504   31.748   11.761   49.911   6.0612 -18.16234 13.23108 
1 1 1    3   33   37 o   38.124   7.0605   18.341   5.3274   18.800   8.8000   18.075   6.6932   37.620   11.004   38.629   8.8492 -1.008690 14.12094 
1 1 1    3   33   38 o   36.603   7.8468   18.390   6.2631   16.754   9.9423   19.466   8.0643   34.504   11.881   38.702   10.253 -4.197578 15.69365 
1 1 1    3   33   39 o   26.800   7.2781   8.3809   5.9876   1.6886   8.9483   13.807   8.0572   22.074   9.8675   31.526   10.701 -9.451437 14.55621 
1 1 1    3   33   40 o   19.986   9.1081   0.0000   0.0000  ?   ?   -0.1166   8.0892  ?   ?    19.986   9.1081      ?      ? 
1 1 1    3   33   41 o   32.389   7.7184   15.833   5.9730   14.308   8.9899   17.039   7.9921   30.619   11.221   34.160   10.601 -3.541529 15.43686 
1 1 1    3   33   42 o   25.785   7.3814   8.6808   5.9013   11.086   8.7825   6.7011   7.9681   27.574   10.859   23.995   10.001 3.578018 14.76271 
1 1 1    3   33   43 o   21.799   6.3061  -0.0318   5.4152 -12.7977   7.3355   15.257   8.0277   13.590   6.7685   30.008   10.642 -16.41731 12.61227 
1 1 1    3   34    0 o  236.758   2.6523  561.159   11.778  563.500   20.606  560.022   14.354  237.036   4.3499  236.480   3.0360 0.000000 0.000000 
1 1 1    3   34    1 o  111.764   1.7990  124.987   4.0149  126.570   5.8617  123.588   5.5105  112.426   2.6069  111.101   2.4799 1.325287 3.598056 
1 1 1    3   34    2 o  161.773   1.4159  261.885   4.5800  269.950   6.5147  254.005   6.4400  164.236   1.9833  159.309   2.0212 4.926712 2.831792 
1 1 1    3   34    3 o  161.880   1.4017  262.191   4.5359  260.178   6.3023  264.353   6.5333  161.238   1.9544  162.523   2.0100 -1.284927 2.803486 
1 1 1    3   34    4 o  178.671   1.5582  318.299   5.4758  312.828   7.0963  326.351   8.6088  176.796   2.0069  180.546   2.3841 -3.750107 3.116359 
1 1 1    3   34    5 o  110.297   1.4868  121.837   3.2760  128.816   4.6423  114.914   4.6237  113.448   2.0460  107.146   2.1577 6.301598 2.973511 
1 1 1    3   34    6 o  122.250   1.5371  149.281   3.7244  151.964   5.6827  147.261   4.9310  123.203   2.3062  121.298   2.0326 1.905701 3.074124 
1 1 1    3   34    7 f   51.842   2.6649   27.534   2.7040   22.922   4.0262   31.324   3.6496   47.783   4.2131   55.901   3.2643 -8.118820 5.329715 
1 1 1    3   34    8 o  140.860   1.4755  198.848   4.1428  195.646   6.0882  201.608   5.6536  139.797   2.1775  141.924   1.9918 -2.126846 2.951059 
1 1 1    3   34    9 o   85.135   1.7691   72.674   3.0035   71.403   4.3984   73.783   4.1112   84.432   2.6047   85.838   2.3948 -1.406479 3.538287 
1 1 1    3   34   10 o   31.417   4.1509   10.170   2.5477   10.880   3.5433   9.4110   3.6656   32.866   5.3905   29.968   6.3138 2.897863 8.301898 
1 1 1    3   34   11 o   72.119   2.1989   51.665   3.1378   49.100   4.1048   55.271   4.8668   69.994   2.9322   74.243   3.2776 -4.248520 4.397844 
1 1 1    3   34   12 o   75.541   3.1538   62.161   3.3495   64.358   3.6574   50.738   8.3402   80.169   2.2810   70.912   5.8807 9.257133 6.307575 
1 1 1    3   34   13 o  151.492   1.5746  229.984   4.5552  230.412   5.6589  229.195   7.6773  151.723   1.8649  151.261   2.5378 0.4612274 3.149295 
1 1 1    3   34   14 o  106.844   1.7376  116.005   3.4863  119.354   4.2857  109.453   5.9942  109.189   1.9625  104.498   2.8681 4.691505 3.475281 
1 1 1    3   34   15 f   48.708   3.0843   24.214   2.8185   24.923   3.4632   22.822   4.8506   49.831   3.4749   47.585   5.0968 2.246593 6.168675 
1 1 1    3   34   16 o   29.322   4.6292   9.6879   2.5466   11.134   3.0722   6.5124   4.5522   33.253   4.6195   25.391   8.0237 7.862484 9.258438 
1 1 1    3   34   17 o   25.715   4.6253   7.6607   2.5081   9.7347   2.9891   2.7270   4.6103   31.077   4.8093   20.354   7.9023 10.72316 9.250692 
1 1 1    3   34   18 o   98.475   1.8815   97.383   3.5337   97.793   4.3865   96.626   5.9644   98.807   2.2197   98.144   3.0386 0.6635361 3.763030 
1 1 1    3   34   19 o   81.708   1.8419   65.508   2.8949   62.081   3.5867   71.914   4.9035   78.727   2.2780   84.689   2.8950 -5.962646 3.683750 
1 1 1    3   34   20 o   71.746   2.2832   50.882   2.9206   49.953   3.4121   53.429   5.6486   70.601   2.4164   72.892   3.8747 -2.290649 4.566409 
1 1 1    3   34   21 o  116.601   1.5781  135.191   3.5399  132.461   4.4155  140.103   5.9224  114.999   1.9198  118.202   2.5052 -3.203728 3.156206 
1 1 1    3   34   22 o   85.082   1.8346   72.106   3.0336   70.564   3.8398   74.668   4.9483   83.907   2.2882   86.256   2.8684 -2.349716 3.669209 
1 1 1    3   34   23 o   20.132   4.7522   1.6201   2.4738  -1.4735   3.0052   8.1234   4.3571   12.582   5.6679   27.681   7.6294 -15.09852 9.504348 
1 1 1    3   34   24 o   23.853   5.0787   6.0924   2.5807   6.9360   3.0861   4.1304   4.7063   25.594   6.1056   22.111   8.1176 3.482891 10.15747 
1 1 1    3   34   25 o   41.869   3.5266   16.737   2.7434   15.177   3.2551   20.561   5.0971   38.776   4.1973   44.961   5.6684 -6.184456 7.053247 
1 1 1    3   34   26 o   50.761   3.0448   25.627   2.8719   24.928   3.4498   27.204   5.1836   49.749   3.4672   51.772   5.0062 -2.022343 6.089611 
1 1 1    3   34   27 o   84.423   1.9204   71.488   3.2065   70.582   4.2194   72.726   4.9332   83.823   2.5169   85.023   2.9011 -1.200455 3.840708 
1 1 1    3   34   28 o   86.028   1.8503   74.768   3.0828   75.770   3.9149   73.131   5.0017   86.856   2.2537   85.200   2.9353 1.655937 3.700637 
1 1 1    3   34   29 o   16.252   4.9127   0.1290   2.6653  -0.2925   3.2377   1.0149   4.6943   14.206   6.1605   18.298   7.6542 -4.091537 9.825444 
1 1 1    3   34   30 o   67.271   2.3480   45.426   3.0080   44.630   3.7094   46.955   5.1402   66.532   2.7877   68.010   3.7790 -1.478302 4.695941 
1 1 1    3   34   31 o   65.809   2.5282   44.274   3.2962   41.634   4.9219   46.420   4.4386   63.937   3.8490   67.680   3.2791 -3.743626 5.056393 
1 1 1    3   34   32 o   93.958   1.8332   88.699   3.4085   86.455   4.4805   91.782   5.2515   92.609   2.4191   95.306   2.7551 -2.696983 3.666384 
1 1 1    3   34   33 o   37.785   3.8328   14.791   2.8094   14.291   3.5416   15.641   4.6140   37.126   4.7697   38.444   6.0010 -1.318268 7.665641 
1 1 1    3   34   34 o   41.318   6.0510   17.786   4.1105   22.493   9.0824   16.574   4.6096   42.976   10.615   39.659   5.8115 3.317215 12.10208 
1 1 1    3   34   35 o   35.645   6.8027   0.0000   0.0000  ?   ?    14.203   4.6758  ?   ?    35.645   6.8027      ?      ? 
1 1 1    3   34   36 o   35.384   8.8143   0.0000   0.0000  ?   ?    15.226   6.2218  ?   ?    35.384   8.8143      ?      ? 
1 1 1    3   34   37 o   24.325   10.491   4.1005   9.2944   4.1005   9.2944  ?   ?    24.325   10.491  ?   ?       ?      ? 
1 1 1    3   34   38 o   20.508   6.5638  -0.1204   5.8302  -1.8859   8.6133   1.3725   7.9206   19.943   9.2074   21.072   9.3573 -1.128899 13.12763 
1 1 1    3   34   39 o   21.542   6.7541   2.3618   5.8122   0.6313   8.3457   3.9915   8.0991   20.614   9.3558   22.469   9.7436 -1.854849 13.50811 
1 1 1    3   34   40 o   22.594   9.7286   0.0000   0.0000  ?   ?    4.5163   7.9664  ?   ?    22.594   9.7286      ?      ? 
1 1 1    3   34   41 o   25.079   6.9457   5.8268   5.6313   15.473   8.4706  -1.8129   7.5383   31.797   10.965   18.360   8.5285 13.43790 13.89134 
1 1 1    3   34   42 o   14.537   5.1093 -13.7321   5.7326  -7.3151   8.0992 -20.1745   8.1152   16.143   7.8569   12.930   6.5338 3.212567 10.21868 
1 1 1    3   35    0 o  145.230   2.0234  210.538   5.8452  219.680   8.7656  203.218   7.8437  148.050   2.9630  142.410   2.7562 0.000000 0.000000 
1 1 1    3   35    1 o  144.876   1.4032  210.074   4.0653  209.248   5.6983  210.931   5.8016  144.587   1.9705  145.166   1.9983 -0.5785217 2.806432 
1 1 1    3   35    2 o  133.576   1.6859  178.445   4.4881  181.262   6.6538  176.093   6.0793  134.535   2.4729  132.617   2.2921 1.918472 3.371760 
1 1 1    3   35    3 o  195.492   1.5639  382.233   6.0563  379.820   8.0178  385.439   9.2418  194.790   2.0581  196.194   2.3553 -1.404449 3.127760 
1 1 1    3   35    4 o  145.385   1.5267  210.960   4.3952  207.151   5.7961  216.114   6.7419  143.856   2.0146  146.913   2.2945 -3.057373 3.053414 
1 1 1    3   35    5 o  162.798   1.8598  263.921   5.4744  261.846   6.4680  269.160   10.279  161.736   1.9996  163.860   3.1365 -2.124207 3.719646 
1 1 1    3   35    6 o  226.171   1.5193  511.745   6.8677  502.537   9.5017  521.817   9.9377  224.046   2.1205  228.297   2.1765 -4.250565 3.038670 
1 1 1    3   35    7 o  223.783   1.6321  501.343   7.2554  502.566   10.920  500.377   9.7080  224.010   2.4374  223.556   2.1713 0.4531860 3.264248 
1 1 1    3   35    8 o  117.885   1.4756  139.122   3.4731  139.062   4.7748  139.189   5.0610  117.862   2.0256  117.908   2.1462 -0.4605103E-01 2.951113 
1 1 1    3   35    9 f  137.863   1.5684  189.402   4.2634  185.104   5.5509  195.584   6.6575  135.979   2.0411  139.747   2.3820 -3.768402 3.136861 
1 1 1    3   35   10 o  108.948   1.7119  118.902   3.7296  120.156   5.2493  117.623   5.3000  109.530   2.3963  108.366   2.4454 1.164162 3.423767 
1 1 1    3   35   11 o   66.026   2.4645   44.491   3.1676   47.521   4.1221   40.121   4.9498   68.848   2.9936   63.203   3.9158 5.644505 4.929021 
1 1 1    3   35   12 o   42.039   3.1762   17.141   2.5869   15.398   3.2160   20.336   4.3545   39.142   4.1081   44.937   4.8452 -5.794952 6.352328 
1 1 1    3   35   13 o   67.506   2.1099   46.321   2.7797   48.912   3.6191   42.594   4.3407   69.863   2.5902   65.150   3.3313 4.713348 4.219781 
1 1 1    3   35   14 o  119.260   1.6017  142.783   3.7992  145.635   5.1398  139.348   5.6408  120.588   2.1311  117.933   2.3915 2.654762 3.203317 
1 1 1    3   35   15 o  139.182   1.4986  194.726   4.1103  198.339   5.3997  189.747   6.3382  140.743   1.9183  137.622   2.3028 3.121048 2.997099 
1 1 1    3   35   16 o  139.441   1.5129  195.330   4.1337  197.766   5.3536  191.732   6.5049  140.544   1.9046  138.339   2.3511 2.204987 3.025728 
1 1 1    3   35   17 f  144.039   1.5427  207.334   4.4237  203.280   5.9507  212.342   6.6136  142.477   2.0883  145.600   2.2712 -3.122604 3.085324 
1 1 1    3   35   18 o  195.699   1.5165  382.229   5.8558  375.298   7.6455  392.066   9.1076  193.586   1.9747  197.813   2.3021 -4.226257 3.032993 
1 1 1    3   35   19 o  111.112   1.7916  123.811   3.7067  123.822   4.4875  123.789   6.5760  111.176   2.0182  111.048   2.9609 0.1285400 3.583293 
1 1 1    3   35   20 o  130.924   1.5396  172.397   3.9233  174.587   5.0199  168.960   6.2890  132.028   1.9011  129.820   2.4222 2.208008 3.079160 
1 1 1    3   35   21 o   89.810   1.7872   81.090   3.0962   81.637   3.9019   80.160   5.0878   90.255   2.1616   89.364   2.8467 0.8916092 3.574340 
1 1 1    3   35   22 o   61.219   2.3623   36.357   2.7530   33.635   3.3546   41.970   4.8180   57.876   2.8981   64.563   3.7313 -6.686810 4.724548 
1 1 1    3   35   23 o   94.421   1.9064   89.103   3.3606   88.421   4.0704   90.563   5.9559   93.919   2.1670   94.924   3.1372 -1.005272 3.812856 
1 1 1    3   35   24 o   76.058   2.2775   57.362   3.1354   56.281   3.6984   60.126   5.9119   74.892   2.4691   77.224   3.8278 -2.331459 4.555058 
1 1 1    3   35   25 o   40.093   3.7334   16.152   2.8220   15.741   3.4378   17.001   4.9412   39.434   4.3588   40.752   6.0625 -1.317890 7.466782 
1 1 1    3   35   26 o   19.187   4.9124   3.1694   2.5184   4.6051   3.2358   0.9638   4.0107   21.218   6.7709   17.155   7.1190 4.063366 9.824710 
1 1 1    3   35   27 o   93.157   1.7539   87.217   3.1869   87.077   4.0778   87.437   5.1082   93.117   2.1896   93.197   2.7405 -0.8045197E-01 3.507806 
1 1 1    3   35   28 o   36.243   3.9208   11.556   2.5569   8.3534   2.9863   20.352   4.9494   28.040   5.5218   44.447   5.5678 -16.40720 7.841590 
1 1 1    3   35   29 o   54.689   2.5487   29.095   2.7112   25.367   3.3870   35.745   4.5237   50.056   3.3832   59.322   3.8128 -9.266277 5.097383 
1 1 1    3   35   30 o   48.409   2.8135   23.751   2.6667   23.086   3.4172   24.785   4.2647   47.643   3.5863   49.175   4.3362 -1.531384 5.627100 
1 1 1    3   35   31 o   21.417   5.3317   4.5507   2.8410   4.1136   4.2114   4.9158   3.8486   20.992   7.6816   21.843   7.3960 -0.8517036 10.66339 
1 1 1    3   35   32 o   73.147   2.3366   53.899   3.4002   48.738   4.5384   60.502   5.1336   69.207   3.2788   77.087   3.3297 -7.880707 4.673120 
1 1 1    3   35   33 o   48.690   4.1215   23.416   3.8834   32.901   6.5207   18.203   4.8341   55.839   5.8389   41.541   5.8185 14.29773 8.243014 
1 1 1    3   35   34 o   49.110   5.1273   0.0000   0.0000  ?   ?    25.384   5.0361  ?   ?    49.110   5.1273      ?      ? 
1 1 1    3   35   35 o   41.638   6.1383   0.0000   0.0000  ?   ?    18.833   5.1118  ?   ?    41.638   6.1383      ?      ? 
1 1 1    3   35   36 o   16.426   7.4906   0.0000   0.0000  ?   ?   -1.9357   5.4905  ?   ?    16.426   7.4906      ?      ? 
1 1 1    3   35   37 o   16.730   7.8350   0.0000   0.0000  ?   ?   -3.6314   6.5574  ?   ?    16.730   7.8350      ?      ? 
1 1 1    3   35   38 o   21.177   9.4036   0.0000   0.0000  ?   ?    2.0751   7.9980  ?   ?    21.177   9.4036      ?      ? 
1 1 1    3   35   39 o   18.896   6.2344  -2.7780   5.8202   0.7464   8.4170  -6.0071   8.0567   20.616   9.3671   17.175   8.2298 3.441044 12.46885 
1 1 1    3   35   40 o   15.284   7.5134   0.0000   0.0000  ?   ?  -10.7597   7.9098  ?   ?    15.284   7.5134      ?      ? 
1 1 1    3   35   41 o   24.078   7.1654   7.7772   5.9339   9.7834   8.2973   5.6770   8.4895   25.525   10.366   22.631   9.8951 2.893499 14.33090 
1 1 1    3   36    0 o   95.525   2.4441   92.002   4.6427   85.799   6.6495   97.902   6.4852   92.338   3.6126   98.711   3.2930 0.000000 0.000000 
1 1 1    3   36    1 o   60.852   2.2164   37.045   2.6939   39.752   3.9054   34.587   3.7208   62.969   3.1011   58.734   3.1675 4.235783 4.432817 
1 1 1    3   36    2 o   61.807   2.1562   38.077   2.6572   42.326   3.9201   34.465   3.6142   64.980   3.0164   58.633   3.0820 6.346928 4.312461 
1 1 1    3   36    3 o  185.589   1.8636  343.502   6.3650  349.073   11.583  341.092   7.6183  186.596   3.1038  184.583   2.0637 2.013901 3.727206 
1 1 1    3   36    4 o  118.708   1.5928  140.540   3.7473  137.065   4.9490  145.210   5.7368  117.005   2.1149  120.412   2.3822 -3.406891 3.185511 
1 1 1    3   36    5 o  138.495   1.5552  192.835   4.2661  198.088   5.6970  186.130   6.4370  140.665   2.0250  136.326   2.3609 4.339218 3.110381 
1 1 1    3   36    6 o   76.541   2.4699   58.643   3.5952   58.329   4.4378   59.243   6.1325   76.283   2.9087   76.798   3.9926 -0.5154572 4.939811 
1 1 1    3   36    7 o   62.327   2.8641   38.021   3.1649   36.904   3.6762   41.221   6.2210   60.669   3.0298   63.986   4.8612 -3.317001 5.728117 
1 1 1    3   36    8 o  113.274   1.8910  127.891   4.0287  126.567   4.9100  130.619   7.0480  112.422   2.1837  114.126   3.0878 -1.704178 3.781966 
1 1 1    3   36    9 o   17.264   4.6558   1.2250   2.4100  -1.2489   3.2625   4.1958   3.5753   13.468   5.9909   21.059   7.1285 -7.591454 9.311610 
1 1 1    3   36   10 o  104.961   1.6525  110.253   3.4225  109.691   4.4827  111.038   5.2994  104.656   2.1416  105.267   2.5171 -0.6109772 3.304938 
1 1 1    3   36   11 o  172.952   1.6117  299.307   5.5575  303.787   8.2188  295.533   7.5436  174.132   2.3599  171.772   2.1958 2.360260 3.223488 
1 1 1    3   36   12 o  125.486   1.5537  158.089   3.8425  159.879   5.0383  155.600   5.9408  126.356   1.9937  124.617   2.3836 1.739197 3.107489 
1 1 1    3   36   13 o  128.812   1.6328  165.791   4.1871  161.905   5.6273  170.611   6.2670  127.135   2.2131  130.489   2.4014 -3.353745 3.265640 
1 1 1    3   36   14 o  155.631   1.4920  241.580   4.5767  236.980   5.9581  248.202   7.1482  153.849   1.9364  157.414   2.2705 -3.565002 2.984076 
1 1 1    3   36   15 o  117.405   1.6008  137.436   3.6921  134.788   4.7701  141.393   5.8310  116.018   2.0558  118.791   2.4543 -2.773529 3.201530 
1 1 1    3   36   16 o  142.758   1.5878  204.440   4.5198  207.512   6.1849  200.920   6.6214  143.922   2.1487  141.594   2.3382 2.328247 3.175519 
1 1 1    3   36   17 o   71.543   2.1567   51.553   2.9472   51.939   3.6682   50.850   4.9500   71.967   2.5486   71.120   3.4800 0.8462296 4.313459 
1 1 1    3   36   18 o   75.498   2.3085   57.054   3.1778   56.758   3.7795   57.768   5.8698   75.235   2.5118   75.760   3.8739 -0.5249786 4.616985 
1 1 1    3   36   19 o  112.743   1.6544  126.602   3.5837  124.499   4.4664  130.402   6.0048  111.476   2.0033  114.011   2.6334 -2.535355 3.308800 
1 1 1    3   36   20 f   98.377   1.7166   95.783   3.2510   92.534   4.0467  101.698   5.4594   96.090   2.1057  100.664   2.7117 -4.573647 3.433263 
1 1 1    3   36   21 o  132.885   1.5424  176.874   4.0024  176.377   5.1296  177.648   6.3992  132.681   1.9331  133.089   2.4041 -0.4080811 3.084867 
1 1 1    3   36   22 o   46.294   3.9674   22.575   2.9024   23.109   3.2557   20.510   6.4061   47.921   3.3969   44.667   7.1710 3.254101 7.934857 
1 1 1    3   36   23 o   50.418   2.9596   24.924   2.7856   23.649   3.3426   27.823   5.0394   48.455   3.4492   52.381   4.8103 -3.925507 5.919104 
1 1 1    3   36   24 f   28.832   4.9176   8.5736   2.6952   7.7378   3.3110   10.215   4.6404   26.924   6.2615   30.740   7.5845 -3.816786 9.835204 
1 1 1    3   36   25 o   97.047   1.7806   94.457   3.4006   93.404   4.4189   95.986   5.3252   96.430   2.2913   97.664   2.7263 -1.233658 3.561278 
1 1 1    3   36   26 o   52.759   2.5265   27.840   2.5836   26.910   3.2489   29.439   4.2611   51.643   3.1455   53.875   3.9546 -2.232388 5.053006 
1 1 1    3   36   27 o   47.931   2.5621   23.248   2.4298   23.034   3.2044   23.539   3.7271   47.716   3.3578   48.146   3.8707 -0.4294167 5.124133 
1 1 1    3   36   28 o   52.605   2.5676   27.755   2.6080   26.859   3.2625   29.340   4.3409   51.536   3.1652   53.674   4.0438 -2.138405 5.135278 
1 1 1    3   36   29 o   42.840   3.1253   18.472   2.5749   17.525   3.1925   20.235   4.3557   41.437   3.8523   44.244   4.9224 -2.806583 6.250602 
1 1 1    3   36   30 o   16.564   4.7582   1.4867   2.4611   2.0776   3.1751   0.5972   3.8955   16.844   6.5541   16.284   6.8996 0.5601349 9.516384 
1 1 1    3   36   31 o   34.418   5.6856   12.825   3.6947   16.171   6.3804   11.137   4.5319   37.363   8.6940   31.474   7.3294 5.888706 11.37124 
1 1 1    3   36   32 o   25.244   5.4165   6.9833   3.7101  -2.2703   6.2363   12.052   4.6157   17.734   8.0589   32.754   7.2392 -15.02055 10.83294 
1 1 1    3   36   33 o   59.679   4.2821   0.0000   0.0000  ?   ?    36.957   5.1111  ?   ?    59.679   4.2821      ?      ? 
1 1 1    3   36   34 o   19.359   7.8255   0.0000   0.0000  ?   ?    2.7991   4.6988  ?   ?    19.359   7.8255      ?      ? 
1 1 1    3   36   35 o   56.275   5.4775   0.0000   0.0000  ?   ?    34.010   6.1650  ?   ?    56.275   5.4775      ?      ? 
1 1 1    3   36   36 o   16.306   7.8242   0.0000   0.0000  ?   ?   -6.8299   7.3456  ?   ?    16.306   7.8242      ?      ? 
1 1 1    3   36   37 o   57.159   5.1618   0.0000   0.0000  ?   ?    35.505   5.9009  ?   ?    57.159   5.1618      ?      ? 
1 1 1    3   36   38 o   19.189   8.2679   0.0000   0.0000  ?   ?    2.1534   5.7608  ?   ?    19.189   8.2679      ?      ? 
1 1 1    3   36   39 o   38.527   7.9347   0.0000   0.0000  ?   ?    18.490   5.9047  ?   ?    38.527   7.9347      ?      ? 
1 1 1    3   36   40 o   15.598   7.5846   0.0000   0.0000  ?   ?   -7.4572   7.5177  ?   ?    15.598   7.5846      ?      ? 
1 1 1    3   37    0 o   14.874   6.3414   1.8143   3.5044   4.2676   5.0333  -0.4939   4.8821   17.450   9.7590   12.298   8.1002 0.000000 0.000000 
1 1 1    3   37    1 o  187.598   1.4651  352.408   5.4968  350.764   7.7910  354.038   7.7565  187.161   2.0814  188.035   2.0625 -0.8738861 2.930191 
1 1 1    3   37    2 o  157.443   1.4500  248.090   4.5648  254.954   6.5350  241.551   6.3790  159.568   2.0477  155.317   2.0536 4.251511 2.900025 
1 1 1    3   37    3 o   50.207   2.6120   25.353   2.6036   29.428   3.7376   21.511   3.6288   54.146   3.4514   46.268   3.9216 7.877823 5.224042 
1 1 1    3   37    4 o   82.654   2.0273   68.980   3.3084   65.167   5.0203   71.907   4.3987   80.601   3.1143   84.707   2.5965 -4.105255 4.054671 
1 1 1    3   37    5 o   79.818   2.4367   62.606   3.6132   67.583   6.5539   60.433   4.3308   81.996   3.9965   77.640   2.7890 4.355621 4.873442 
1 1 1    3   37    6 o  164.979   1.5789  271.631   5.1444  266.504   6.7314  278.830   7.9766  163.134   2.0632  166.824   2.3907 -3.689377 3.157875 
1 1 1    3   37    7 o   61.396   2.9438   39.045   3.2769   40.752   3.9342   35.177   5.9220   63.734   3.0864   59.058   5.0137 4.676159 5.887533 
1 1 1    3   37    8 o  120.653   2.2671  150.119   4.6207  153.827   5.3093  138.540   9.3815  123.928   2.1421  117.377   3.9963 6.550842 4.534199 
1 1 1    3   37    9 o   92.327   2.0705   85.798   3.6234   86.451   4.4712   84.548   6.1846   92.886   2.4068   91.769   3.3697 1.116997 4.140964 
1 1 1    3   37   10 o  164.232   1.4511  270.102   4.7664  269.621   6.7258  270.587   6.7558  164.086   2.0495  164.379   2.0550 -0.2930908 2.902276 
1 1 1    3   37   11 o   91.579   1.9369   83.842   3.5403   76.701   4.8806   91.772   5.1432   87.470   2.7898   95.687   2.6875 -8.216774 3.873724 
1 1 1    3   37   12 o   97.541   1.8531   94.942   3.5984   91.319   4.8258   99.479   5.4004   95.462   2.5276   99.620   2.7105 -4.158020 3.706171 
1 1 1    3   37   13 o  112.749   1.6457  127.426   3.6496  127.626   4.7514  127.138   5.6998  112.878   2.1047  112.620   2.5305 0.2575226 3.291380 
1 1 1    3   37   14 o   16.145   4.6480   0.2352   2.6200   3.0272   3.3721  -4.0169   4.1615   18.936   6.8791   13.355   6.2524 5.580316 9.295972 
1 1 1    3   37   15 o   58.952   2.5891   34.873   3.0238   34.362   3.9971   35.556   4.6237   58.471   3.4181   59.434   3.8898 -0.9630470 5.178197 
1 1 1    3   37   16 o   95.568   1.7768   90.961   3.3208   88.708   4.2465   94.509   5.3281   94.080   2.2569   97.055   2.7449 -2.975586 3.553545 
1 1 1    3   37   17 o   29.209   4.7212   9.0378   2.6056   9.0982   3.2303   8.9251   4.4083   29.464   5.6847   28.954   7.5394 0.5102119 9.442354 
1 1 1    3   37   18 o   58.479   2.8284   34.158   2.9527   33.785   3.4590   35.159   5.6685   57.998   2.9820   58.961   4.8070 -0.9624939 5.656844 
1 1 1    3   37   19 o  101.017   1.7174  104.023   3.3888  111.605   4.4444   93.493   5.2376  105.524   2.1059   96.511   2.7135 9.013039 3.434771 
1 1 1    3   37   20 o   80.501   2.2353   67.031   3.2104   69.510   3.8070   60.926   5.9737   83.255   2.2863   77.746   3.8418 5.509140 4.470652 
1 1 1    3   37   21 o   47.903   3.5771   23.684   2.8618   24.020   3.2658   22.572   5.9402   48.849   3.3428   46.957   6.3252 1.892002 7.154182 
1 1 1    3   37   22 o  122.825   1.7312  151.455   3.9543  151.416   4.7822  151.539   7.0313  122.892   1.9457  122.757   2.8639 0.1347885 3.462312 
1 1 1    3   37   23 o   45.546   3.1740   22.337   2.7097   26.332   3.5031   16.387   4.2755   51.071   3.4296   40.020   5.3417 11.05098 6.347914 
1 1 1    3   37   24 o   71.184   2.0465   49.962   2.8435   46.404   3.5932   55.923   4.6509   67.909   2.6456   74.458   3.1232 -6.549232 4.093096 
1 1 1    3   37   25 o   62.107   2.3077   39.270   2.7187   39.947   3.3676   38.004   4.6072   62.986   2.6733   61.228   3.7623 1.757278 4.615334 
1 1 1    3   37   26 o   27.119   4.4722   7.6144   2.3137   6.6068   2.8831   9.4373   3.8780   24.768   5.8968   29.469   6.7254 -4.701065 8.944442 
1 1 1    3   37   27 o   57.367   2.4038   33.667   2.6215   34.332   3.2579   32.445   4.4153   58.310   2.7936   56.424   3.9126 1.886024 4.807572 
1 1 1    3   37   28 o   22.505   4.9054   5.4434   2.3804   5.5427   2.9924   5.2722   3.9281   22.576   6.3579   22.434   7.4719 0.1417007 9.810812 
1 1 1    3   37   29 o   31.997   5.4786   9.5405   3.3677   18.737   6.2607   5.7961   3.9949   40.808   7.9548   23.186   7.5352 17.62220 10.95711 
1 1 1    3   37   30 o   34.891   5.5871   12.882   3.6190   16.991   6.4438   10.989   4.3740   38.418   8.6022   31.365   7.1320 7.052679 11.17425 
1 1 1    3   37   31 o   28.450   5.7830   9.8931   3.6556   5.2169   6.2379   12.339   4.5115   23.722   9.1956   33.179   7.0150 -9.456985 11.56592 
1 1 1    3   37   32 o   34.951   6.3321   15.632   4.0753   11.548   9.0903   16.660   4.5591   30.464   11.268   39.438   5.7800 -8.973850 12.66415 
1 1 1    3   37   33 o   40.954   5.8171   0.0000   0.0000  ?   ?    18.086   4.7647  ?   ?    40.954   5.8171      ?      ? 
1 1 1    3   37   34 o   46.554   6.0409   0.0000   0.0000  ?   ?    23.665   5.6245  ?   ?    46.554   6.0409      ?      ? 
1 1 1    3   37   35 o   24.321   8.8764   0.0000   0.0000  ?   ?    7.0480   5.6201  ?   ?    24.321   8.8764      ?      ? 
1 1 1    3   37   36 o   24.446   9.9415   0.0000   0.0000  ?   ?    6.9758   7.6414  ?   ?    24.446   9.9415      ?      ? 
1 1 1    3   37   37 o   14.212   6.8151   0.0000   0.0000  ?   ?   -5.4036   5.5518  ?   ?    14.212   6.8151      ?      ? 
1 1 1    3   37   38 o   21.467   8.6644   0.0000   0.0000  ?   ?    4.8560   5.7477  ?   ?    21.467   8.6644      ?      ? 
1 1 1    3   37   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   38    0 o   93.348   2.4416   87.925   4.5274   84.264   6.6120   91.157   6.2121   91.477   3.6264   95.220   3.2704 0.000000 0.000000 
1 1 1    3   38    1 o   75.433   1.9453   57.032   2.9340   55.160   4.1112   58.975   4.1883   74.171   2.7715   76.696   2.7305 -2.525185 3.890566 
1 1 1    3   38    2 o   37.551   3.4407   14.149   2.5774   15.590   3.7861   12.905   3.5184   39.327   4.8136   35.775   4.9175 3.552254 6.881332 
1 1 1    3   38    3 o   54.994   2.5472   30.392   2.8004   31.136   3.9372   29.630   3.9839   55.680   3.5355   54.308   3.6678 1.372002 5.094421 
1 1 1    3   38    4 o   90.750   1.9918   82.397   3.6112   78.310   4.9735   86.954   5.2518   88.375   2.8138   93.125   2.8198 -4.749367 3.983569 
1 1 1    3   38    5 o  122.663   1.7787  151.412   4.2772  147.475   6.7076  154.111   5.5525  121.287   2.7652  124.039   2.2382 -2.752289 3.557490 
1 1 1    3   38    6 o  106.817   1.8601  113.710   3.9158  118.037   6.1307  110.729   5.0892  108.506   2.8251  105.129   2.4204 3.376617 3.720150 
1 1 1    3   38    7 o   52.450   3.2427   28.613   3.1881   30.651   3.9638   24.880   5.3653   55.250   3.5872   49.650   5.4031 5.600128 6.485438 
1 1 1    3   38    8 o   73.546   2.0424   54.245   3.0039   54.902   4.2329   53.579   4.2634   73.996   2.8602   73.095   2.9164 0.9008026 4.084857 
1 1 1    3   38    9 o  152.934   1.6745  233.773   4.9953  231.736   6.3809  236.999   8.0285  152.108   2.0975  153.759   2.6107 -1.650925 3.348939 
1 1 1    3   38   10 o  105.843   1.8160  112.346   3.8428  116.158   5.4455  108.564   5.4236  107.637   2.5296  104.050   2.6062 3.586098 3.631968 
1 1 1    3   38   11 o   69.782   2.5088   48.012   3.4018   45.193   4.2734   52.889   5.6203   67.077   3.1855   72.487   3.8768 -5.410599 5.017627 
1 1 1    3   38   12 o  136.154   1.7106  187.646   4.5180  193.676   5.7809  178.182   7.2422  139.037   2.0789  133.271   2.7171 5.765747 3.421164 
1 1 1    3   38   13 o   34.282   4.6925   12.759   2.9083   13.717   3.5294   10.733   5.1333   36.853   4.7885   31.710   8.0714 5.143353 9.384927 
1 1 1    3   38   14 o  113.440   1.8777  130.427   4.0030  133.088   4.9134  125.174   6.9032  115.244   2.1318  111.637   3.0918 3.607147 3.755491 
1 1 1    3   38   15 o  106.059   1.9088  112.345   3.8070  111.320   4.6407  114.454   6.6572  105.385   2.2018  106.732   3.1186 -1.347527 3.817551 
1 1 1    3   38   16 o   48.120   3.3213   23.126   2.8997   22.743   3.4288   24.089   5.4336   47.535   3.6066   48.704   5.5782 -1.168655 6.642549 
1 1 1    3   38   17 o  206.453   2.0178  425.614   7.3311  422.978   8.5255  433.095   14.362  205.436   2.0750  207.469   3.4613 -2.032944 4.035566 
1 1 1    3   38   18 o  115.022   1.8199  133.465   3.9315  134.807   4.8099  130.763   6.8242  115.970   2.0738  114.073   2.9912 1.896935 3.639736 
1 1 1    3   38   19 o  127.225   1.7218  164.570   4.1015  168.737   5.0238  156.242   7.1024  129.754   1.9359  124.696   2.8479 5.058434 3.443580 
1 1 1    3   38   20 o   76.422   2.4473   56.987   3.1805   55.362   3.6180   62.515   6.6726   74.256   2.4361   78.587   4.2453 -4.331329 4.894631 
1 1 1    3   38   21 o  139.622   1.5340  195.865   4.1790  196.556   5.3569  194.790   6.6797  139.995   1.9132  139.249   2.3985 0.7456512 3.068089 
1 1 1    3   38   22 o   37.742   3.6073   14.197   2.6609   12.924   3.3641   16.325   4.3491   35.600   4.7248   39.884   5.4521 -4.284389 7.214522 
1 1 1    3   38   23 o   93.922   1.7039   87.969   3.1212   85.538   3.9690   91.910   5.0526   92.287   2.1503   95.558   2.6438 -3.270355 3.407846 
1 1 1    3   38   24 o   48.866   2.7599   23.257   2.6353   19.678   3.3224   29.328   4.3275   44.032   3.7727   53.700   4.0293 -9.668171 5.519852 
1 1 1    3   38   25 o   38.670   3.3125   15.282   2.4736   15.155   3.1134   15.499   4.0735   38.574   4.0356   38.765   5.2540 -0.1909676 6.625030 
1 1 1    3   38   26 f   35.600   3.8124   11.746   2.4956   8.7433   2.9737   18.898   4.5890   28.576   5.4000   42.624   5.3832 -14.04752 7.624884 
1 1 1    3   38   27 o   17.076   4.7367   1.5693   2.3003   0.4418   2.8475   3.6871   3.9025   14.070   5.9271   20.082   7.3900 -6.011827 9.473310 
1 1 1    3   38   28 o   70.464   2.9879   51.695   3.8197   49.614   6.9907   52.581   4.5607   69.004   5.0654   71.924   3.1705 -2.920082 5.975820 
1 1 1    3   38   29 f   67.026   3.1973   45.387   4.0696   49.596   7.0723   43.303   4.9759   69.000   5.1249   65.053   3.8245 3.946541 6.394640 
1 1 1    3   38   30 o   35.883   5.4524   15.325   3.7349   11.802   6.1749   17.358   4.6900   31.377   9.2307   40.389   5.8061 -9.011946 10.90489 
1 1 1    3   38   31 o   47.691   5.7695   26.904   4.2212   25.105   9.2350   27.380   4.7460   44.261   10.564   51.121   4.6419 -6.860477 11.53891 
1 1 1    3   38   32 o   25.630   7.7076   0.0000   0.0000  ?   ?    7.6796   4.2698  ?   ?    25.630   7.7076      ?      ? 
1 1 1    3   38   33 o   34.022   7.0782   0.0000   0.0000  ?   ?    13.427   4.6568  ?   ?    34.022   7.0782      ?      ? 
1 1 1    3   38   34 o   12.831   6.2746   0.0000   0.0000  ?   ?   -8.2616   5.3714  ?   ?    12.831   6.2746      ?      ? 
1 1 1    3   38   35 o   26.123   10.189   0.0000   0.0000  ?   ?    8.9307   7.6830  ?   ?    26.123   10.189      ?      ? 
1 1 1    3   38   36 o   49.606   8.9984   0.0000   0.0000  ?   ?    31.697   8.5987  ?   ?    49.606   8.9984      ?      ? 
1 1 1    3   38   37 o   25.559   8.6874   0.0000   0.0000  ?   ?    8.5059   5.3100  ?   ?    25.559   8.6874      ?      ? 
1 1 1    3   38   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   39    0 f   95.058   2.5273   90.836   4.7824   98.176   6.8891   84.008   6.6442   98.789   3.4964   91.327   3.6503 0.000000 0.000000 
1 1 1    3   39    1 o   57.873   2.5076   33.682   2.8929   37.182   4.1241   30.292   4.0591   60.847   3.3889   54.899   3.6968 5.947994 5.015105 
1 1 1    3   39    2 o  129.331   1.6436  168.439   4.2198  175.637   5.7071  159.759   6.2675  132.412   2.1551  126.249   2.4822 6.162941 3.287183 
1 1 1    3   39    3 o   82.261   2.0423   67.951   3.3517   66.929   4.8943   68.854   4.5995   81.667   2.9965   82.854   2.7757 -1.186844 4.084507 
1 1 1    3   39    4 o  197.525   1.5362  390.821   6.0678  385.085   8.4993  396.784   8.6655  196.048   2.1677  199.002   2.1772 -2.953934 3.072323 
1 1 1    3   39    5 o   49.416   3.0306   24.995   2.9473   28.642   4.0475   20.879   4.3001   53.355   3.7930   45.478   4.7277 7.877312 6.061189 
1 1 1    3   39    6 o  233.750   1.9494  533.133   8.4287  510.160   10.049  587.660   15.481  225.623   2.2269  241.877   3.2002 -16.25383 3.898772 
1 1 1    3   39    7 o  140.237   1.7435  196.807   4.8037  199.219   7.5567  195.172   6.2228  140.923   2.6811  139.552   2.2296 1.371033 3.487056 
1 1 1    3   39    8 o  126.971   1.5671  161.551   3.9773  161.317   5.5332  161.801   5.7211  126.880   2.1805  127.062   2.2513 -0.1818237 3.134158 
1 1 1    3   39    9 o  138.202   1.6357  190.703   4.4961  198.186   6.7756  184.816   6.0099  140.602   2.4095  135.803   2.2127 4.798889 3.271384 
1 1 1    3   39   10 o   65.081   2.6099   42.051   3.3636   38.865   4.3992   46.536   5.2189   62.168   3.5381   67.994   3.8377 -5.825985 5.219809 
1 1 1    3   39   11 o   54.840   2.9261   30.216   3.1962   26.588   4.3959   34.285   4.6556   51.344   4.2808   58.337   3.9903 -6.992538 5.852109 
1 1 1    3   39   12 o   94.482   1.8449   88.757   3.4365   85.037   4.4567   94.212   5.3971   92.084   2.4199   96.880   2.7855 -4.796082 3.689811 
1 1 1    3   39   13 o   68.944   2.2095   47.474   2.9977   46.209   3.8819   49.343   4.7181   67.840   2.8611   70.047   3.3678 -2.207687 4.419011 
1 1 1    3   39   14 f   92.391   2.1563   85.926   3.8305   86.352   4.8044   85.181   6.3463   92.767   2.5895   92.015   3.4485 0.7526474 4.312503 
1 1 1    3   39   15 o   57.744   2.6260   34.601   2.8920   37.527   3.6777   29.859   4.6812   61.113   3.0090   54.376   4.3045 6.736526 5.251923 
1 1 1    3   39   16 o   95.017   2.0502   91.768   3.5799   93.459   4.3089   88.000   6.4322   96.538   2.2317   93.496   3.4398 3.042076 4.100330 
1 1 1    3   39   17 o   39.373   3.4739   16.017   2.6144   16.790   3.2968   14.706   4.2914   40.771   4.0432   37.975   5.6503 2.795189 6.947848 
1 1 1    3   39   18 f   48.224   2.8391   24.098   2.6338   26.022   3.3816   21.132   4.1993   50.816   3.3273   45.633   4.6012 5.183285 5.678185 
1 1 1    3   39   19 f   82.903   1.9045   68.382   3.0707   66.050   3.8809   72.286   5.0213   81.084   2.3931   84.722   2.9634 -3.637703 3.809056 
1 1 1    3   39   20 o   84.614   1.8517   71.604   3.0413   70.303   3.8451   73.777   4.9704   83.652   2.2982   85.576   2.9041 -1.923706 3.703451 
1 1 1    3   39   21 o   65.541   2.2940   44.588   2.9028   49.286   3.7790   37.826   4.5335   69.968   2.7005   61.114   3.7091 8.853424 4.588027 
1 1 1    3   39   22 f   62.923   2.2068   39.756   2.6882   39.071   3.3860   40.925   4.4209   62.269   2.7189   63.577   3.4768 -1.307976 4.413683 
1 1 1    3   39   23 o   26.079   4.6742   7.6642   2.4535   8.9506   3.1387   5.6434   3.9339   28.970   5.6175   23.188   7.4723 5.781918 9.348342 
1 1 1    3   39   24 o   30.961   4.0141   9.3514   2.3351   7.6162   2.8331   13.028   4.1240   26.616   5.5085   35.307   5.8402 -8.691097 8.028143 
1 1 1    3   39   25 o   65.283   2.4273   42.620   2.9983   41.236   3.6600   45.443   5.2281   63.855   2.8658   66.710   3.9185 -2.855301 4.854684 
1 1 1    3   39   26 o   30.634   5.3267   11.420   3.2987   6.5654   5.9177   13.609   3.9732   25.215   9.1177   36.053   5.5103 -10.83745 10.65339 
1 1 1    3   39   27 o   41.972   4.3435   17.261   3.3821   22.639   6.3512   15.132   3.9957   45.867   6.9236   38.077   5.2469 7.789795 8.687084 
1 1 1    3   39   28 o   27.385   5.4624   5.7251   3.4505   16.669   6.1358   0.6633   4.1728   38.058   8.2916   16.712   7.1133 21.34608 10.92471 
1 1 1    3   39   29 o   75.641   2.8797   58.809   4.1345   60.249   7.0844   58.064   5.0915   75.954   4.6636   75.327   3.3796 0.6261749 5.759405 
1 1 1    3   39   30 f   37.264   6.5639   15.079   4.1502   21.517   9.2093   13.439   4.6490   40.222   11.094   34.305   7.0181 5.917130 13.12782 
1 1 1    3   39   31 o   38.228   6.1260   0.0000   0.0000  ?   ?    15.921   4.6836  ?   ?    38.228   6.1260      ?      ? 
1 1 1    3   39   32 o   38.596   5.9800   0.0000   0.0000  ?   ?    16.343   4.6161  ?   ?    38.596   5.9800      ?      ? 
1 1 1    3   39   33 o   24.722   8.6614   0.0000   0.0000  ?   ?    7.5522   5.3031  ?   ?    24.722   8.6614      ?      ? 
1 1 1    3   39   34 o   18.555   7.9842   0.0000   0.0000  ?   ?    1.8317   5.3589  ?   ?    18.555   7.9842      ?      ? 
1 1 1    3   39   35 o   23.106   9.7510   0.0000   0.0000  ?   ?    5.4928   7.7295  ?   ?    23.106   9.7510      ?      ? 
1 1 1    3   39   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   39   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   40    0 o   45.536   6.1633   21.812   4.7215   26.404   8.5482   19.796   5.6638   48.173   10.068   42.900   7.1123 0.000000 0.000000 
1 1 1    3   40    1 o   47.000   3.0435   22.270   2.8509   19.871   3.9787   24.801   4.0869   44.382   4.4824   49.618   4.1184 -5.235355 6.087068 
1 1 1    3   40    2 o   69.054   2.4007   47.640   3.2826   49.887   5.0570   46.003   4.3154   70.432   3.5900   67.675   3.1884 2.757126 4.801408 
1 1 1    3   40    3 f   70.018   2.1637   49.161   3.0254   48.081   4.1473   50.390   4.4231   69.203   2.9964   70.833   3.1222 -1.629929 4.327415 
1 1 1    3   40    4 o   90.695   1.9432   82.733   3.5034   84.477   4.7308   80.616   5.2134   91.775   2.5774   89.616   2.9088 2.158363 3.886350 
1 1 1    3   40    5 o   73.879   2.2529   55.069   3.2435   55.912   4.1619   53.766   5.1763   74.642   2.7879   73.116   3.5398 1.526222 4.505854 
1 1 1    3   40    6 o   49.282   2.9219   24.546   2.8453   19.854   3.9537   29.587   4.0979   44.351   4.4572   54.212   3.7795 -9.860668 5.843896 
1 1 1    3   40    7 o   49.594   2.8777   25.071   2.7816   18.404   3.8811   32.113   3.9887   42.688   4.5459   56.500   3.5298 -13.81161 5.755436 
1 1 1    3   40    8 o  136.612   2.4844   0.0000   0.0000  ?   ?   187.193   6.7880  ?   ?   136.612   2.4844      ?      ? 
1 1 1    3   40    9 o   86.195   1.8796   74.658   3.2342   76.620   4.4779   72.520   4.6763   87.390   2.5620   84.999   2.7508 2.391350 3.759103 
1 1 1    3   40   10 o  134.888   1.5198  182.435   4.0973  184.190   5.7046  180.564   5.8887  135.565   2.1040  134.211   2.1938 1.353867 3.039670 
1 1 1    3   40   11 o   87.632   2.0026   77.033   3.5080   79.727   5.0607   74.540   4.8670   89.104   2.8398   86.159   2.8244 2.945328 4.005217 
1 1 1    3   40   12 o   96.929   2.1041   94.365   4.0282   94.614   6.2084   94.184   5.2938   97.004   3.2001   96.855   2.7328 0.1489716 4.208196 
1 1 1    3   40   13 o   71.793   2.4941   51.804   3.5733   53.348   5.2604   50.481   4.8691   72.772   3.6143   70.814   3.4380 1.957733 4.988282 
1 1 1    3   40   14 o  106.329   1.7229  114.254   3.6089  118.483   4.7630  108.553   5.5301  108.692   2.1911  103.966   2.6595 4.725838 3.445848 
1 1 1    3   40   15 o   60.679   2.6605   35.245   3.0238   32.058   3.6150   42.666   5.5174   56.428   3.2032   64.930   4.2487 -8.502670 5.320901 
1 1 1    3   40   16 o  121.892   1.6020  148.901   3.8410  147.794   4.9902  150.511   6.0166  121.378   2.0556  122.406   2.4577 -1.027512 3.204029 
1 1 1    3   40   17 o   83.877   1.9976   71.312   3.1897   72.454   3.9641   69.215   5.3718   84.925   2.3339   82.829   3.2427 2.096436 3.995267 
1 1 1    3   40   18 o   26.462   4.3191   8.2370   2.5536   12.524   3.2709   1.5453   4.0865   35.051   4.6660   17.873   7.2695 17.17808 8.638127 
1 1 1    3   40   19 o   96.157   1.6902   92.446   3.1986   90.180   4.1450   95.783   5.0290   94.750   2.1873   97.564   2.5773 -2.814194 3.380351 
1 1 1    3   40   20 o   33.983   4.0192   12.224   2.5744   12.595   3.2853   11.632   4.1438   35.093   4.6808   32.873   6.5349 2.220379 8.038340 
1 1 1    3   40   21 o   28.633   4.2698   8.8463   2.3430   9.3685   2.9775   7.9972   3.7969   30.208   4.9284   27.059   6.9739 3.148798 8.539585 
1 1 1    3   40   22 o   76.703   1.9816   58.921   3.0106   55.979   3.9521   62.988   4.6472   74.482   2.6531   78.925   2.9441 -4.442947 3.963138 
1 1 1    3   40   23 o   70.115   2.0055   48.674   2.7331   45.584   3.4328   54.022   4.5170   67.213   2.5537   73.017   3.0931 -5.804039 4.011064 
1 1 1    3   40   24 o   62.086   3.2997   40.224   3.9653   37.835   6.3555   41.747   5.0740   60.295   5.2703   63.877   3.9717 -3.582664 6.599305 
1 1 1    3   40   25 o   63.957   3.0218   42.445   3.6004   41.178   6.3094   43.056   4.3843   62.896   5.0158   65.019   3.3715 -2.122826 6.043620 
1 1 1    3   40   26 o   30.380   5.5392   11.043   3.3212   8.1855   5.9512   12.335   4.0024   27.103   9.1970   33.658   6.1764 -6.554962 11.07846 
1 1 1    3   40   27 o   18.631   5.5908   1.3397   3.5743  -0.5147   6.0814   2.3183   4.4178   18.541   8.2206   18.721   7.5795 -0.1793003 11.18156 
1 1 1    3   40   28 o   53.111   3.8987   29.520   3.9558   32.025   6.7611   28.216   4.8779   54.340   6.2210   51.882   4.7010 2.458935 7.797455 
1 1 1    3   40   29 o   22.036   5.7211   4.7861   3.6814  -0.8418   6.1662   7.9031   4.5889   18.152   8.1508   25.920   8.0305 -7.767284 11.44223 
1 1 1    3   40   30 o   48.573   4.8424   0.0000   0.0000  ?   ?    24.976   4.7043  ?   ?    48.573   4.8424      ?      ? 
1 1 1    3   40   31 o   18.983   7.6932   0.0000   0.0000  ?   ?    2.8925   4.5573  ?   ?    18.983   7.6932      ?      ? 
1 1 1    3   40   32 o   68.887   4.5489   0.0000   0.0000  ?   ?    50.607   6.2672  ?   ?    68.887   4.5489      ?      ? 
1 1 1    3   40   33 o   29.560   8.6485   0.0000   0.0000  ?   ?    11.350   5.4349  ?   ?    29.560   8.6485      ?      ? 
1 1 1    3   40   34 o   18.863   8.5543   0.0000   0.0000  ?   ?    0.1140   6.9597  ?   ?    18.863   8.5543      ?      ? 
1 1 1    3   40   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   40   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   41    0 o  103.599   2.4914  106.482   5.1011  119.353   7.8992   97.274   6.6810  108.889   3.6361   98.310   3.4069 0.000000 0.000000 
1 1 1    3   41    1 o   71.735   2.5636   53.060   3.5405   46.595   5.6406   57.263   4.5480   67.969   4.1494   75.501   3.0119 -7.532471 5.127262 
1 1 1    3   41    2 o   58.609   2.6255   34.462   3.0637   33.338   4.1137   35.860   4.5909   57.556   3.5737   59.663   3.8474 -2.107246 5.251042 
1 1 1    3   41    3 o   92.042   1.9334   84.580   3.5347   81.376   4.6938   88.777   5.3722   90.055   2.6061   94.029   2.8567 -3.973541 3.866800 
1 1 1    3   41    4 o   87.063   2.0699   76.149   3.5264   76.229   4.5421   76.028   5.5952   87.159   2.6057   86.966   3.2169 0.1931686 4.139777 
1 1 1    3   41    5 o   21.615   5.0934   4.3429   2.7098   2.0322   3.8884   6.5249   3.7785   18.309   7.2208   24.922   7.1854 -6.613325 10.18676 
1 1 1    3   41    6 o   93.088   1.9293   86.402   3.5671   91.800   5.4327   82.311   4.7295   95.612   2.8410   90.565   2.6111 5.046890 3.858653 
1 1 1    3   41    7 o   43.910   3.1319   19.510   2.7440   19.968   3.7814   19.001   3.9880   44.473   4.2514   43.347   4.6000 1.125866 6.263741 
1 1 1    3   41    8 o   53.336   2.6663   28.613   2.8301   24.872   3.9096   32.731   4.1020   49.663   3.9362   57.010   3.5976 -7.347488 5.332560 
1 1 1    3   41    9 o   65.844   2.5406   44.142   3.2782   41.082   5.0745   46.334   4.2948   63.811   3.9762   67.878   3.1636 -4.066628 5.081171 
1 1 1    3   41   10 o   80.130   1.9180   64.383   3.0712   61.623   4.2441   67.416   4.4499   78.330   2.7091   81.929   2.7157 -3.598495 3.835928 
1 1 1    3   41   11 o   88.093   2.0659   78.003   3.6387   78.743   5.2222   77.305   5.0728   88.495   2.9506   87.692   2.8924 0.8027191 4.131774 
1 1 1    3   41   12 o   55.156   2.8539   31.282   3.0884   36.984   4.2814   25.097   4.4593   60.556   3.5351   49.756   4.4812 10.80038 5.707703 
1 1 1    3   41   13 o   55.656   2.7475   31.281   3.0535   28.932   4.2376   33.819   4.4039   53.473   3.9624   57.838   3.8070 -4.365707 5.494933 
1 1 1    3   41   14 f   65.306   2.7462   41.867   3.5088   37.270   4.4371   49.541   5.7323   60.713   3.6542   69.898   4.1005 -9.185047 5.492411 
1 1 1    3   41   15 o   85.914   1.9462   73.969   3.3285   71.040   4.4612   77.647   4.9991   84.024   2.6547   87.804   2.8467 -3.779655 3.892459 
1 1 1    3   41   16 o   60.678   2.5627   37.180   2.9484   37.013   3.6301   37.505   5.0541   60.591   2.9956   60.765   4.1588 -0.1736794 5.125321 
1 1 1    3   41   17 o   29.275   4.5317   9.2394   2.5424   9.3096   3.2835   9.1344   4.0174   29.572   5.7572   28.978   7.0001 0.5933132 9.063492 
1 1 1    3   41   18 o   80.630   1.9161   65.307   3.0149   64.565   3.8523   66.479   4.8434   80.108   2.4044   81.153   2.9841 -1.045593 3.832245 
1 1 1    3   41   19 o   63.063   2.4819   39.410   3.0370   36.800   3.8028   44.006   5.0464   60.328   3.1518   65.798   3.8348 -5.469193 4.963799 
1 1 1    3   41   20 f   73.017   2.0362   53.981   2.8874   54.260   3.6753   53.532   4.6671   73.360   2.5050   72.674   3.2109 0.6852417 4.072485 
1 1 1    3   41   21 o   40.338   3.1828   16.774   2.4697   16.903   3.1055   16.553   4.0738   40.704   3.8148   39.972   5.0958 0.7316170 6.365504 
1 1 1    3   41   22 o   80.285   2.5654   62.947   3.8392   73.290   7.0190   58.532   4.5860   84.562   4.1502   76.008   3.0168 8.554840 5.130807 
1 1 1    3   41   23 o   49.331   3.6524   22.981   3.3990   33.430   6.2043   18.501   4.0629   56.441   5.4963   42.221   4.8115 14.22021 7.304773 
1 1 1    3   41   24 o   54.650   3.4573   30.993   3.5752   30.975   6.1233   31.002   4.4038   54.312   5.6371   54.989   4.0043 -0.6764259 6.914565 
1 1 1    3   41   25 o   30.212   5.5696   10.739   3.2791   9.3322   5.8716   11.376   3.9529   28.317   9.1293   32.107   6.3825 -3.789865 11.13915 
1 1 1    3   41   26 o   28.487   5.7312   9.7959   3.4397   7.7355   5.7130   10.968   4.3080   25.973   9.0004   31.001   7.0978 -5.028572 11.46235 
1 1 1    3   41   27 o   66.415   3.2380   46.078   3.9993   46.624   7.0938   45.823   4.8423   66.137   5.3629   66.693   3.6303 -0.5558548 6.476078 
1 1 1    3   41   28 o   20.807   5.9243   3.4502   3.5999   4.4976   6.2699   2.9352   4.3969   22.480   9.0592   19.135   7.6367 3.345316 11.84859 
1 1 1    3   41   29 o   38.147   6.2630   18.103   4.0450   17.371   8.9230   18.292   4.5381   35.162   11.246   41.133   5.5163 -5.971416 12.52609 
1 1 1    3   41   30 o   17.820   7.4371   0.0000   0.0000  ?   ?    2.0176   4.4158  ?   ?    17.820   7.4371      ?      ? 
1 1 1    3   41   31 o   45.999   5.3981   0.0000   0.0000  ?   ?    23.183   4.9661  ?   ?    45.999   5.3981      ?      ? 
1 1 1    3   41   32 f   20.435   8.3534   0.0000   0.0000  ?   ?    3.8799   5.4230  ?   ?    20.435   8.3534      ?      ? 
1 1 1    3   41   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   41   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   42    0 o   38.679   8.1029   18.765   5.4105   19.352   8.1815   18.309   7.2130   38.862   12.053   38.496   10.833 0.000000 0.000000 
1 1 1    3   42    1 o  147.208   1.6459  216.532   4.8033  211.220   6.3500  223.637   7.3435  145.133   2.1876  149.284   2.4596 -4.150391 3.291705 
1 1 1    3   42    2 o   67.749   2.2097   46.394   2.9762   51.585   4.1759   41.034   4.2430   71.645   2.9143   63.853   3.3225 7.792931 4.419469 
1 1 1    3   42    3 o  104.776   1.8951  110.396   3.9049  111.082   5.0883  109.413   6.0907  105.214   2.4181  104.338   2.9187 0.8756332 3.790270 
1 1 1    3   42    4 o  107.363   1.6848  115.699   3.6165  112.987   5.1350  118.369   5.0942  106.108   2.4197  108.618   2.3450 -2.509369 3.369575 
1 1 1    3   42    5 o  114.463   1.7405  130.970   3.9458  135.293   6.0570  127.782   5.2009  116.071   2.6092  112.855   2.3042 3.215691 3.480980 
1 1 1    3   42    6 o   75.427   2.0287   57.031   3.0534   51.922   4.2070   62.717   4.4386   71.859   2.9273   78.994   2.8095 -7.134575 4.057325 
1 1 1    3   42    7 o   44.592   3.0850   20.135   2.7309   23.511   3.9439   17.025   3.7853   48.217   4.0897   40.968   4.6198 7.249538 6.169991 
1 1 1    3   42    8 o   97.465   1.7252   95.404   3.3626   96.550   4.7476   94.251   4.7634   98.055   2.4209   96.874   2.4585 1.180763 3.450378 
1 1 1    3   42    9 o  124.163   1.5736  154.653   3.9058  161.537   5.5932  148.100   5.4566  126.863   2.2044  121.463   2.2462 5.399323 3.147221 
1 1 1    3   42   10 o   76.167   2.2497   58.930   3.3674   55.977   5.1998   61.063   4.4192   74.448   3.4923   77.887   2.8370 -3.438934 4.499361 
1 1 1    3   42   11 o   61.823   2.6905   38.220   3.3032   42.857   5.0521   34.757   4.3656   65.042   3.8837   58.604   3.7246 6.437836 5.381074 
1 1 1    3   42   12 o   22.412   5.1375   4.6904   2.6131   3.1791   3.3030   7.2185   4.2721   18.881   6.8133   25.943   7.6912 -7.062458 10.27498 
1 1 1    3   42   13 o   37.765   3.8811   15.206   2.7711   17.048   3.6736   12.775   4.2210   40.913   4.4895   34.618   6.3321 6.295414 7.762123 
1 1 1    3   42   14 o   62.917   2.3743   40.471   2.9234   42.487   3.8202   37.622   4.5413   64.909   2.9428   60.925   3.7269 3.983410 4.748667 
1 1 1    3   42   15 o   87.514   2.0998   76.996   3.6593   74.292   4.9163   80.356   5.4795   85.825   2.8642   89.202   3.0714 -3.377029 4.199638 
1 1 1    3   42   16 o   73.256   2.2728   54.275   3.3294   53.275   4.7159   55.269   4.7012   72.575   3.2490   73.938   3.1792 -1.363220 4.545649 
1 1 1    3   42   17 o  106.182   1.6758  113.928   3.5205  116.603   4.6812  110.446   5.3412  107.678   2.1737  104.686   2.5511 2.992516 3.351547 
1 1 1    3   42   18 o   12.179   4.0159  -3.4244   2.4842  -1.2293   3.3409  -6.1387   3.7151   13.395   6.0075   10.962   5.3310 2.432878 8.031840 
1 1 1    3   42   19 o   15.810   4.1973  -0.2456   2.3898   4.7875   3.1362  -7.2154   3.6906   21.215   6.6521   10.405   5.1205 10.81009 8.394606 
1 1 1    3   42   20 o   49.475   2.9903   25.161   2.9412   28.672   4.2075   21.806   4.1130   52.930   3.9746   46.020   4.4687 6.909355 5.980552 
1 1 1    3   42   21 o   23.976   5.4047   3.3657   3.1803   12.798   5.7694  -0.7516   3.8118   33.201   8.6157   14.750   6.5279 18.45158 10.80945 
1 1 1    3   42   22 o   26.116   6.0117   7.2648   3.5645   9.5192   5.6500   5.7743   4.5941   28.809   8.9077   23.424   8.0754 5.385187 12.02333 
1 1 1    3   42   23 o   19.796   5.8036   1.9792   3.6076   3.3855   6.1549   1.2433   4.4526   21.883   8.9145   17.709   7.4336 4.174025 11.60719 
1 1 1    3   42   24 o   21.557   5.7008   2.6288   3.2149   9.1190   6.0233   0.0434   3.8017   27.783   9.2525   15.332   6.6624 12.45173 11.40162 
1 1 1    3   42   25 o   39.537   4.8977   16.741   3.6107   20.263   6.2820   15.004   4.4123   41.786   7.8066   37.288   5.9166 4.498718 9.795352 
1 1 1    3   42   26 o   58.519   3.5617   38.070   3.9001   29.563   6.2631   43.458   4.9845   52.224   5.9964   64.813   3.8453 -12.58923 7.123388 
1 1 1    3   42   27 o   32.323   5.5783   11.507   3.4760   16.878   5.9637   8.7434   4.2778   37.494   8.1794   27.152   7.5873 10.34206 11.15661 
1 1 1    3   42   28 o   19.585   6.0558   0.5768   3.7271   5.8210   8.0665  -0.8467   4.2026   24.213   10.075   14.956   6.7218 9.257265 12.11153 
1 1 1    3   42   29 o   33.679   7.0360   0.0000   0.0000  ?   ?    13.455   4.5851  ?   ?    33.679   7.0360      ?      ? 
1 1 1    3   42   30 o   48.157   4.9550   0.0000   0.0000  ?   ?    25.086   4.7724  ?   ?    48.157   4.9550      ?      ? 
1 1 1    3   42   31 o   20.716   8.9470   0.0000   0.0000  ?   ?    3.0695   6.7769  ?   ?    20.716   8.9470      ?      ? 
1 1 1    3   42   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   42   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   43    0 o   17.243   6.9488   4.1197   3.7022   5.0573   5.3163   3.2368   5.1587   18.434   10.142   16.053   9.5013 0.000000 0.000000 
1 1 1    3   43    1 o   66.758   2.6183   45.127   3.4901   47.082   4.8745   43.071   4.9993   68.269   3.5701   65.247   3.8310 3.022629 5.236629 
1 1 1    3   43    2 o   76.467   2.3379   59.367   3.4954   60.898   4.5264   57.105   5.5017   77.772   2.9101   75.162   3.6599 2.609863 4.675815 
1 1 1    3   43    3 o   88.368   2.0746   78.612   3.6656   77.403   5.1125   79.890   5.2585   87.673   2.9157   89.063   2.9521 -1.389824 4.149243 
1 1 1    3   43    4 o  110.053   1.6687  121.670   3.6721  121.135   5.1344  122.231   5.2539  109.810   2.3379  110.296   2.3817 -0.4861298 3.337411 
1 1 1    3   43    5 o   51.541   2.7790   26.901   2.8630   26.473   3.9703   27.365   4.1323   51.122   3.8832   51.960   3.9764 -0.8380356 5.557957 
1 1 1    3   43    6 o   98.711   1.7587   97.951   3.4716   98.851   4.9598   97.085   4.8609   99.153   2.5011   98.269   2.4733 0.8837585 3.517460 
1 1 1    3   43    7 o   49.238   2.9973   24.458   2.9111   25.662   4.5520   23.625   3.7866   50.201   4.5338   48.276   3.9218 1.924149 5.994645 
1 1 1    3   43    8 o  148.345   1.5241  220.936   4.5213  216.912   6.3429  225.092   6.4466  146.971   2.1579  149.718   2.1529 -2.746933 3.048187 
1 1 1    3   43    9 o  101.439   1.6949  103.483   3.4358  104.465   4.7768  102.430   4.9455  101.950   2.3427  100.928   2.4500 1.021744 3.389789 
1 1 1    3   43   10 o   41.436   3.3885   17.572   2.8000   17.244   4.0959   17.860   3.8365   41.035   4.9908   41.838   4.5849 -0.8036423 6.777070 
1 1 1    3   43   11 o   60.048   3.0894   36.782   3.5457   36.682   5.9545   36.837   4.4134   59.813   4.9776   60.282   3.6606 -0.4686050 6.178730 
1 1 1    3   43   12 o   89.791   2.0807   81.567   3.7179   79.129   5.4921   83.630   5.0515   88.503   3.1028   91.078   2.7731 -2.574974 4.161420 
1 1 1    3   43   13 o   54.512   3.2155   27.912   3.1102   25.335   3.5742   35.951   6.3121   49.984   3.5754   59.041   5.3456 -9.056377 6.431063 
1 1 1    3   43   14 o   31.076   4.6484   11.090   2.7034   12.689   3.3339   8.0199   4.6196   35.151   4.7423   27.001   7.9964 8.149584 9.296881 
1 1 1    3   43   15 o   56.628   2.4127   32.052   2.7051   29.054   3.5332   36.298   4.2053   53.508   3.3016   59.748   3.5192 -6.240135 4.825449 
1 1 1    3   43   16 o   54.442   2.8100   30.387   3.0485   27.899   4.3571   32.773   4.2669   52.191   4.1741   56.693   3.7632 -4.501591 5.620065 
1 1 1    3   43   17 o   32.016   4.8285   11.250   2.9796   11.467   4.4882   11.079   3.9843   32.168   7.1626   31.864   6.4773 0.3040676 9.657008 
1 1 1    3   43   18 o   30.753   3.8780   9.9666   2.2380   9.7239   2.7951   10.400   3.7356   30.684   4.5547   30.821   6.2779 -0.1372871 7.756062 
1 1 1    3   43   19 o   32.951   5.0082   12.319   3.0537   10.804   5.4231   13.022   3.6952   30.585   8.5415   35.316   5.2316 -4.731239 10.01632 
1 1 1    3   43   20 o   60.522   4.1106   39.483   3.8696   37.028   8.7075   40.087   4.3196   58.319   7.4654   62.725   3.4433 -4.405910 8.221168 
1 1 1    3   43   21 o   23.408   5.6999   4.2059   3.2673   10.508   5.7710   1.2329   3.9638   29.889   8.9552   16.927   7.0540 12.96217 11.39978 
1 1 1    3   43   22 o   83.141   2.8052   69.503   4.4933   78.223   7.6062   64.829   5.5688   86.755   4.3837   79.526   3.5013 7.229683 5.610305 
1 1 1    3   43   23 o   47.731   3.9643   24.546   3.5222   23.888   6.1534   24.867   4.2955   46.646   6.5958   48.815   4.3997 -2.169140 7.928570 
1 1 1    3   43   24 o  107.683   2.3918  117.849   4.9212  123.117   8.3605  115.057   6.0874  109.111   3.8312  106.255   2.8645 2.856041 4.783667 
1 1 1    3   43   25 o   57.732   3.3801   35.347   3.7393   34.707   6.1965   35.713   4.6894   56.855   5.4493   58.608   4.0006 -1.753025 6.760180 
1 1 1    3   43   26 o   33.674   5.3874   12.665   3.5072   18.701   5.7737   9.1348   4.4151   39.828   7.5227   27.519   7.7140 12.30904 10.77477 
1 1 1    3   43   27 f   27.019   6.5291   6.4382   3.7491   17.206   8.1118   3.5132   4.2277   34.795   10.656   19.243   7.5475 15.55222 13.05819 
1 1 1    3   43   28 o   29.364   7.5565   0.0000   0.0000  ?   ?    10.593   4.4627  ?   ?    29.364   7.5565      ?      ? 
1 1 1    3   43   29 o   33.844   6.9946   0.0000   0.0000  ?   ?    13.653   4.5735  ?   ?    33.844   6.9946      ?      ? 
1 1 1    3   43   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   43   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   43   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   44    0 o   14.530   6.4457   1.5707   3.7460   2.5857   5.7298   0.8130   4.9504   15.752   9.6659   13.307   8.5297 0.000000 0.000000 
1 1 1    3   44    1 o  110.378   1.9219  122.868   4.2347  126.234   5.8646  119.200   6.1212  111.987   2.6184  108.768   2.8139 3.219566 3.843709 
1 1 1    3   44    2 o   65.365   2.6420   43.291   3.4398   48.644   4.9423   38.263   4.7904   69.322   3.5647   61.408   3.9005 7.913696 5.284049 
1 1 1    3   44    3 o  112.580   1.7553  126.372   3.9040  134.540   6.0868  120.664   5.0885  115.601   2.6327  109.559   2.3223 6.041664 3.510542 
1 1 1    3   44    4 o  122.309   1.6188  150.041   3.9518  145.484   5.3873  155.349   5.8144  120.317   2.2388  124.301   2.3388 -3.984047 3.237635 
1 1 1    3   44    5 o   55.990   2.5160   31.857   2.8055   28.700   3.9860   34.956   3.9493   53.193   3.7468   58.787   3.3590 -5.593712 5.031996 
1 1 1    3   44    6 f  100.073   1.6966  100.723   3.3938   96.071   4.7590  105.536   4.8412   97.714   2.4352  102.433   2.3631 -4.718872 3.393294 
1 1 1    3   44    7 f   42.174   3.2308   18.250   2.7133   19.803   3.7937   16.624   3.8821   44.069   4.3043   40.278   4.8191 3.791134 6.461512 
1 1 1    3   44    8 o  110.379   1.6571  122.632   3.6558  126.961   5.1493  118.232   5.1912  112.358   2.2914  108.399   2.3945 3.959244 3.314268 
1 1 1    3   44    9 o   13.803   4.3393  -2.6259   2.7215  -8.9362   4.4151   1.2413   3.4563   11.268   5.5497   16.339   6.6721 -5.070987 8.678506 
1 1 1    3   44   10 o  114.675   1.5945  132.250   3.6563  128.940   5.1161  135.704   5.2272  113.208   2.2596  116.142   2.2503 -2.934425 3.189025 
1 1 1    3   44   11 o   41.665   3.4912   17.916   2.9089   18.116   4.0982   17.714   4.1295   41.911   4.8891   41.419   4.9851 0.4922943 6.982446 
1 1 1    3   44   12 o   35.954   4.6893   14.314   3.3060   5.1250   4.4934   25.157   4.8813   22.586   7.9669   49.322   4.9484 -26.73618 9.378612 
1 1 1    3   44   13 o   74.102   2.4914   55.833   3.6884   59.428   5.2709   52.384   5.1631   76.466   3.4466   71.739   3.5985 4.726685 4.982784 
1 1 1    3   44   14 o   88.107   1.8482   78.110   3.2396   75.950   4.3374   80.834   4.8720   86.770   2.4993   89.443   2.7235 -2.673431 3.696494 
1 1 1    3   44   15 o   21.141   4.8674   4.3852   2.3672   2.9712   3.0510   6.5238   3.7521   17.980   6.5423   24.301   7.2087 -6.320332 9.734832 
1 1 1    3   44   16 o   44.930   2.9364   20.814   2.5647   21.019   3.2766   20.488   4.1211   45.367   3.6112   44.493   4.6312 0.8740616 5.872723 
1 1 1    3   44   17 o   46.475   3.7049   22.057   3.2109   23.871   5.7643   21.241   3.8663   47.504   6.0672   45.447   4.2537 2.057007 7.409748 
1 1 1    3   44   18 o   52.334   3.6121   30.763   3.3242   23.397   5.9348   34.130   4.0127   46.826   6.3371   57.842   3.4686 -11.01664 7.224281 
1 1 1    3   44   19 o   43.976   5.7768   18.394   3.7199   28.491   9.7102   16.658   4.0271   48.088   10.391   39.864   5.0511 8.223797 11.55364 
1 1 1    3   44   20 o   51.881   3.5207   28.173   3.4738   28.794   5.9146   27.845   4.2921   51.919   5.6961   51.843   4.1395 0.7516479E-01 7.041332 
1 1 1    3   44   21 o   47.804   4.1694   24.899   3.8350   23.592   6.2179   25.701   4.8719   46.258   6.7209   49.350   4.9361 -3.091995 8.338809 
1 1 1    3   44   22 o   63.389   3.1417   42.183   3.7060   41.549   6.5204   42.486   4.5042   62.509   5.2156   64.269   3.5042 -1.760204 6.283442 
1 1 1    3   44   23 o   56.643   5.0590   39.909   4.3982   28.952   8.7107   43.658   5.0954   48.439   9.3241   64.847   3.9288 -16.40779 10.11799 
1 1 1    3   44   24 o   54.624   3.6598   31.697   3.8085   33.157   6.4878   30.929   4.7044   55.017   5.8962   54.232   4.3373 0.7854691 7.319641 
1 1 1    3   44   25 o   38.918   5.0435   18.511   3.5381   15.064   6.0306   20.320   4.3691   34.400   8.7438   43.436   5.0293 -9.035828 10.08707 
1 1 1    3   44   26 o   27.093   6.7209   8.6385   3.8759   12.406   8.5830   7.6734   4.3441   29.265   10.924   24.921   7.8320 4.344070 13.44174 
1 1 1    3   44   27 o   23.425   8.4899   0.0000   0.0000  ?   ?    6.6795   5.1335  ?   ?    23.425   8.4899      ?      ? 
1 1 1    3   44   28 o   18.574   8.6795   0.0000   0.0000  ?   ?   -2.2869   7.9549  ?   ?    18.574   8.6795      ?      ? 
1 1 1    3   44   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   44   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   45    0 o   21.536   8.3510   6.7478   5.3796   3.1470   7.5492   10.463   7.6680   17.594   10.947   25.479   12.615 0.000000 0.000000 
1 1 1    3   45    1 o   81.157   1.8890   65.582   3.0462   74.577   4.6340   58.736   4.0423   85.990   2.6945   76.324   2.6481 9.666107 3.777917 
1 1 1    3   45    2 o   36.462   3.5568   13.712   2.5734   11.610   3.5846   15.948   3.6968   33.504   5.3494   39.419   4.6891 -5.914825 7.113625 
1 1 1    3   45    3 o   57.842   2.5659   33.906   2.9501   33.200   3.9414   34.804   4.4487   57.205   3.4450   58.479   3.8036 -1.274052 5.131793 
1 1 1    3   45    4 o   50.073   2.7735   25.384   2.7676   22.905   3.7460   28.363   4.1067   47.393   3.9520   52.753   3.8923 -5.359909 5.546972 
1 1 1    3   45    5 o   66.913   2.3246   46.238   3.0424   36.029   4.3702   55.838   4.2381   59.498   3.6726   74.328   2.8509 -14.83031 4.649249 
1 1 1    3   45    6 o   47.148   3.0420   23.051   2.8327   20.406   4.1797   25.297   3.8524   44.506   4.6956   49.789   3.8687 -5.282837 6.084068 
1 1 1    3   45    7 o   53.277   2.5418   28.995   2.6987   30.934   3.7553   26.925   3.8807   55.174   3.4032   51.380   3.7765 3.793896 5.083623 
1 1 1    3   45    8 o   57.247   2.5759   33.629   2.9028   34.998   3.8316   31.786   4.4473   58.726   3.2623   55.767   3.9874 2.959671 5.151853 
1 1 1    3   45    9 o   48.172   2.7823   23.703   2.6790   24.720   3.8013   22.699   3.7762   49.217   3.8618   47.127   4.0064 2.090378 5.564541 
1 1 1    3   45   10 o   45.390   2.8457   21.154   2.5690   23.567   3.6222   18.711   3.6440   48.068   3.7677   42.712   4.2658 5.355942 5.691435 
1 1 1    3   45   11 o   52.855   3.4771   28.319   3.5815   26.268   4.5145   31.803   5.8829   50.492   4.4705   55.218   5.3270 -4.725388 6.954298 
1 1 1    3   45   12 o   22.965   5.1567   5.6664   2.7185   4.1411   3.8330   7.2102   3.8561   20.534   7.3465   25.396   7.2385 -4.861559 10.31343 
1 1 1    3   45   13 o   48.657   3.3470   24.358   3.2331   25.911   4.9344   23.190   4.2798   49.930   4.9412   47.384   4.5161 2.546154 6.694101 
1 1 1    3   45   14 o   25.884   5.6126   7.5493   3.2026   6.3676   4.9008   8.4302   4.2310   24.397   8.3459   27.371   7.5068 -2.974546 11.22523 
1 1 1    3   45   15 f   23.066   5.7849   5.3069   3.1387   6.0064   5.7681   5.0127   3.7410   24.366   8.9828   21.767   7.2918 2.598724 11.56983 
1 1 1    3   45   16 f   38.231   4.7708   17.015   3.2078   13.591   5.6702   18.627   3.8903   34.118   8.3631   42.343   4.5937 -8.225101 9.541657 
1 1 1    3   45   17 o   43.529   4.0450   19.684   3.3112   21.785   5.8685   18.704   4.0106   44.763   6.5550   42.294   4.7413 2.469757 8.090055 
1 1 1    3   45   18 o   34.559   5.7361   16.784   3.6055   7.5218   8.1532   19.035   4.0199   26.519   10.457   42.598   4.7184 -16.07904 11.47221 
1 1 1    3   45   19 o   34.613   5.2526   14.814   3.3172   10.912   6.0564   16.487   3.9648   29.753   9.2271   39.474   5.0221 -9.721006 10.50528 
1 1 1    3   45   20 o   60.991   3.2523   37.396   3.8701   47.082   6.3936   31.795   4.8620   66.842   4.7827   55.141   4.4087 11.70078 6.504636 
1 1 1    3   45   21 o   45.803   3.9114   22.659   3.4026   22.349   5.7395   22.827   4.2252   45.022   6.3740   46.584   4.5350 -1.561371 7.822725 
1 1 1    3   45   22 o   66.150   3.1856   46.696   4.0414   44.340   6.6205   48.096   5.1023   64.264   5.1510   68.037   3.7497 -3.772110 6.371289 
1 1 1    3   45   23 o   41.530   4.8797   20.242   3.6657   18.805   6.2865   20.982   4.5122   38.982   8.3096   44.078   5.1184 -5.095798 9.759468 
1 1 1    3   45   24 o   18.755   5.9103  -0.8492   3.6294   6.6044   8.0199  -2.7689   4.0701   24.307   10.076   13.203   6.1813 11.10474 11.82069 
1 1 1    3   45   25 o   35.463   5.8400   18.419   3.8532   10.190   8.2427   20.720   4.3588   27.185   10.564   43.741   4.9825 -16.55544 11.67998 
1 1 1    3   45   26 o   49.378   9.3315   0.0000   0.0000  ?   ?    32.004   8.8794  ?   ?    49.378   9.3315      ?      ? 
1 1 1    3   45   27 o   63.515   7.3610   0.0000   0.0000  ?   ?    48.097   9.3507  ?   ?    63.515   7.3610      ?      ? 
1 1 1    3   45   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   46    0 o   46.953   4.2621   23.645   3.8007   19.987   5.4114   27.206   5.3394   43.060   6.6312   50.847   5.3562 0.000000 0.000000 
1 1 1    3   46    1 o   51.872   2.9098   26.997   2.9884   32.230   4.6210   23.235   3.9179   56.105   4.1182   47.639   4.1121 8.466156 5.819652 
1 1 1    3   46    2 o   93.960   1.9107   89.204   3.5568   89.222   4.7191   89.180   5.4120   94.038   2.5091   93.882   2.8823 0.1550446 3.821476 
1 1 1    3   46    3 o   58.112   2.3510   34.332   2.7299   33.714   3.9253   34.910   3.7990   57.582   3.4084   58.642   3.2392 -1.059895 4.702064 
1 1 1    3   46    4 o   65.207   2.1600   42.820   2.8036   49.123   4.1401   37.482   3.8103   69.633   2.9728   60.782   3.1344 8.850956 4.319994 
1 1 1    3   46    5 o   88.589   1.8139   79.325   3.2115   81.172   4.4936   77.398   4.5914   89.664   2.5058   87.514   2.6232 2.149239 3.627707 
1 1 1    3   46    6 o   66.580   2.1876   44.931   2.9105   43.007   4.0187   47.052   4.2209   65.086   3.0872   68.074   3.1002 -2.987961 4.375170 
1 1 1    3   46    7 o   36.203   3.9408   13.682   2.7091   18.710   4.1174   9.8433   3.5976   42.447   4.8500   29.959   6.2127 12.48814 7.881635 
1 1 1    3   46    8 o   47.294   2.8804   22.840   2.7020   27.226   3.9725   19.065   3.6860   51.561   3.8522   43.027   4.2834 8.534298 5.760767 
1 1 1    3   46    9 o   16.835   4.6912   1.9274   2.3466   2.7066   3.2362   1.0636   3.4077   17.795   6.6950   15.875   6.5732 1.920252 9.382445 
1 1 1    3   46   10 o   30.563   4.6136   11.109   2.7635   14.369   3.5605   6.1690   4.3827   37.242   4.7802   23.884   7.8924 13.35785 9.227180 
1 1 1    3   46   11 o   55.329   2.7554   31.311   3.0409   32.202   4.4916   30.558   4.1320   56.014   4.0093   54.643   3.7809 1.370770 5.510873 
1 1 1    3   46   12 o   48.350   3.2510   24.283   3.1362   23.683   4.5589   24.821   4.3212   47.713   4.7774   48.987   4.4105 -1.273170 6.502022 
1 1 1    3   46   13 o   51.067   4.3884   26.522   3.7528   30.860   8.0689   25.324   4.2391   52.672   7.6595   49.461   4.2853 3.211273 8.776824 
1 1 1    3   46   14 o   26.387   6.3551   6.8253   3.4610   11.234   7.4591   5.6156   3.9071   30.218   10.296   22.555   7.4519 7.662844 12.71010 
1 1 1    3   46   15 o   72.917   2.8185   54.921   3.7181   55.264   6.9170   54.782   4.4093   72.547   4.7672   73.288   3.0082 -0.7411957 5.637018 
1 1 1    3   46   16 o   34.359   5.0807   14.049   3.2365   11.489   5.6089   15.327   3.9628   30.736   8.7202   37.982   5.2166 -7.246223 10.16142 
1 1 1    3   46   17 o   81.881   3.2792   69.046   4.2331   72.623   9.6605   68.196   4.7092   81.966   5.8929   81.795   2.8787 0.1716461 6.558480 
1 1 1    3   46   18 o   59.877   3.2743   38.694   3.5595   35.159   6.3809   40.291   4.2888   57.168   5.5809   62.587   3.4263 -5.419518 6.548692 
1 1 1    3   46   19 o   81.892   2.6445   64.552   3.8559   80.915   7.7327   59.137   4.4484   87.736   4.4068   76.048   2.9247 11.68797 5.289020 
1 1 1    3   46   20 o   20.896   5.5566   4.6179   3.0998   3.5574   5.4145   5.1349   3.7806   20.480   8.3551   21.313   7.3278 -0.8332882 11.11325 
1 1 1    3   46   21 o   44.603   4.1450   21.981   3.4649   22.080   6.0068   21.931   4.2417   43.896   6.8421   45.309   4.6808 -1.413456 8.290006 
1 1 1    3   46   22 o   23.938   5.7646   7.2951   3.4948   3.3187   6.2825   9.0769   4.2055   20.674   8.7611   27.203   7.4945 -6.529501 11.52924 
1 1 1    3   46   23 f   34.944   6.1154   16.220   3.9028   14.172   8.2933   16.803   4.4232   30.943   10.832   38.944   5.6789 -8.000227 12.23077 
1 1 1    3   46   24 o   18.744   5.7673   1.5078   4.1612  -5.5978   8.0615   4.0887   4.8585   17.292   8.2729   20.196   8.0378 -2.904293 11.53463 
1 1 1    3   46   25 o   60.877   5.6502   44.872   6.8326   52.340   10.306   39.015   9.1264   65.515   7.8656   56.240   8.1138 9.274326 11.30049 
1 1 1    3   46   26 o   28.144   10.590   0.0000   0.0000  ?   ?    11.871   8.0985  ?   ?    28.144   10.590      ?      ? 
1 1 1    3   46   27 o   52.839   8.6384   0.0000   0.0000  ?   ?    37.706   9.1289  ?   ?    52.839   8.6384      ?      ? 
1 1 1    3   47    0 o   19.998   5.6969   1.7796   3.3633   13.007   5.3383  -5.6105   4.3309   31.635   9.6776   8.3603   6.0135 0.000000 0.000000 
1 1 1    3   47    1 o   63.935   2.2380   41.522   2.8617   41.452   4.0456   41.593   4.0486   63.880   3.1666   63.989   3.1635 -0.1097412 4.476046 
1 1 1    3   47    2 o   50.720   3.0310   25.914   3.0208   29.449   4.8444   23.665   3.8640   53.404   4.5356   48.036   4.0220 5.368401 6.062023 
1 1 1    3   47    3 o  112.602   1.6444  127.837   3.7017  129.596   5.3242  126.192   5.1501  113.342   2.3487  111.863   2.3020 1.478790 3.288714 
1 1 1    3   47    4 o   80.487   2.3640   66.568   3.5418   67.695   4.3099   64.225   6.2161   81.818   2.6338   79.157   3.9265 2.661201 4.728014 
1 1 1    3   47    5 o   40.231   3.0020   16.634   2.4009   17.001   3.6135   16.344   3.2126   40.568   4.4536   39.893   4.0265 0.6749878 6.003918 
1 1 1    3   47    6 o   19.447   4.8725   3.4709   2.4336   1.8685   3.3066   5.3646   3.5947   16.663   6.6313   22.231   7.1408 -5.567644 9.744955 
1 1 1    3   47    7 o  101.915   1.8293  104.982   3.7074  106.409   5.5626  103.843   4.9729  102.476   2.7141  101.354   2.4532 1.121330 3.658511 
1 1 1    3   47    8 o   45.597   2.7978   21.416   2.5357   24.563   3.6430   18.459   3.5316   48.923   3.7231   42.271   4.1773 6.652145 5.595676 
1 1 1    3   47    9 f   46.283   3.6270   22.320   3.3388   20.442   4.4456   24.751   5.0567   44.112   5.0390   48.455   5.2180 -4.342667 7.253920 
1 1 1    3   47   10 o   27.208   5.4696   8.4805   2.9587   8.6458   5.4072   8.4099   3.5349   27.114   8.7628   27.302   6.5482 -0.1875038 10.93913 
1 1 1    3   47   11 o   56.133   3.7368   33.914   4.0298   31.445   6.5238   35.438   5.1242   53.957   6.0454   58.309   4.3940 -4.352257 7.473583 
1 1 1    3   47   12 o   62.628   3.8694   37.860   4.1925   50.540   8.8709   34.213   4.7573   67.874   6.5349   57.382   4.1453 10.49212 7.738733 
1 1 1    3   47   13 o   32.069   5.9634   12.687   4.0727   8.0536   5.9691   16.722   5.5708   26.172   9.1874   37.965   7.6052 -11.79240 11.92673 
1 1 1    3   47   14 o   45.719   3.7353   20.715   3.1030   26.191   6.0120   18.726   3.6228   49.064   6.1267   42.375   4.2747 6.688377 7.470584 
1 1 1    3   47   15 o   26.677   5.6670   8.3782   3.1582   8.5913   5.4769   8.2721   3.8655   26.690   8.8228   26.664   7.1144 0.2619934E-01 11.33391 
1 1 1    3   47   16 o   22.887   5.8609   6.0367   3.3548   1.3055   7.6813   7.1519   3.7293   21.042   9.2955   24.732   7.1410 -3.689913 11.72175 
1 1 1    3   47   17 o   39.693   5.7508   19.930   3.6809   16.933   7.9418   20.750   4.1540   35.184   10.498   44.202   4.6989 -9.017651 11.50156 
1 1 1    3   47   18 o   34.416   5.2009   15.334   3.2749   10.601   5.9549   17.386   3.9210   28.555   9.1927   40.277   4.8675 -11.72191 10.40182 
1 1 1    3   47   19 o   24.043   5.7322   6.2902   3.1459   10.179   5.4992   4.3988   3.8354   28.018   8.8133   20.069   7.3321 7.948681 11.46440 
1 1 1    3   47   20 o   37.858   4.9015   17.175   3.4513   15.189   5.6378   18.365   4.3648   34.741   8.2299   40.975   5.3262 -6.233242 9.803082 
1 1 1    3   47   21 o   17.055   5.1103   0.1976   3.4898  -7.6931   5.8895   4.4673   4.3323   13.755   6.6959   20.355   7.7218 -6.599753 10.22068 
1 1 1    3   47   22 o   32.725   6.8306   12.001   4.4980   24.017   8.7443   7.6780   5.2451   40.897   10.604   24.553   8.6128 16.34393 13.66125 
1 1 1    3   47   23 o   37.361   7.4006   20.670   6.0507   14.599   8.6943   26.373   8.4259   30.790   11.060   43.931   9.8366 -13.14039 14.80114 
1 1 1    3   47   24 o   31.296   7.4854   15.115   6.3001   6.7409   9.3955   21.957   8.4923   24.196   10.493   38.396   10.678 -14.20009 14.97072 
1 1 1    3   47   25 o   25.601   10.294   0.0000   0.0000  ?   ?    10.453   8.0702  ?   ?    25.601   10.294      ?      ? 
1 1 1    3   48    0 o   31.059   6.3213   12.807   3.5626   8.7143   5.0483   16.868   5.0282   23.685   10.335   38.434   7.2810 0.000000 0.000000 
1 1 1    3   48    1 o   28.251   4.4831   8.9467   2.4702   9.0139   3.5255   8.8818   3.4622   28.343   6.3742   28.159   6.3057 0.1845665 8.966162 
1 1 1    3   48    2 o   40.802   3.4721   17.867   2.5903   11.033   3.5464   25.683   3.7926   31.687   5.8129   49.917   3.7989 -18.22974 6.944154 
1 1 1    3   48    3 o   34.135   4.4071   12.821   2.8874   12.664   4.5038   12.931   3.7622   33.386   6.9722   34.884   5.3925 -1.497196 8.814226 
1 1 1    3   48    4 o   31.537   4.1882   10.899   2.5757   12.405   3.6533   9.4113   3.6321   34.169   5.3459   28.905   6.4486 5.264360 8.376357 
1 1 1    3   48    5 o   54.929   2.7797   31.632   2.9951   33.992   3.9720   28.522   4.5601   57.546   3.4512   52.313   4.3585 5.232628 5.559385 
1 1 1    3   48    6 o   18.989   4.9989   2.9895   2.7167   5.5480   3.8110   0.3460   3.8738   22.304   7.3597   15.674   6.7669 6.630008 9.997860 
1 1 1    3   48    7 o   22.818   4.6092   5.8280   2.8068   10.256   3.5538  -1.5144   4.5760   30.339   6.0712   15.297   6.9368 15.04214 9.218363 
1 1 1    3   48    8 o   28.031   5.2432   9.1937   2.9909   8.6055   4.3426   9.7244   4.1253   27.073   7.6704   28.989   7.1505 -1.915806 10.48641 
1 1 1    3   48    9 o   20.835   5.2171   4.6138   2.8215   2.1947   4.6287   6.0441   3.5592   18.633   7.6838   23.038   7.0592 -4.405096 10.43417 
1 1 1    3   48   10 f   28.123   4.9609   11.760   3.2632  -4.1507   8.0363   14.902   3.5708   18.631   8.7128   37.615   4.7466 -18.98355 9.921866 
1 1 1    3   48   11 o   28.235   5.5945   9.3785   3.1452   9.7290   5.5849   9.2157   3.8061   28.176   8.8854   28.294   6.8001 -0.1182518 11.18892 
1 1 1    3   48   12 o   38.656   5.0737   17.218   3.4322   16.841   6.4299   17.368   4.0588   36.925   8.8159   40.387   5.0249 -3.462109 10.14738 
1 1 1    3   48   13 f   60.052   3.3350   37.789   3.7057   39.442   6.6759   37.053   4.4551   60.349   5.5311   59.755   3.7278 0.5937996 6.670019 
1 1 1    3   48   14 o   23.193   5.6776   6.4307   3.2081   4.1855   5.9352   7.3575   3.8131   21.494   8.7547   24.892   7.2317 -3.397635 11.35528 
1 1 1    3   48   15 o   54.175   3.6781   32.028   3.8807   30.428   6.1140   33.107   5.0220   52.510   5.8218   55.840   4.4968 -3.330048 7.356236 
1 1 1    3   48   16 f   16.595   5.1943   0.3161   3.3268  -0.8654   5.5972   0.9615   4.1368   16.878   7.6606   16.313   7.0172 0.5648155 10.38869 
1 1 1    3   48   17 o   39.571   5.1932   18.971   3.8723   16.958   6.1762   20.275   4.9705   36.435   8.6030   42.706   5.8194 -6.271049 10.38637 
1 1 1    3   48   18 o   51.531   4.2615   29.790   4.3854   27.987   6.1802   31.619   6.2238   49.791   6.2062   53.271   5.8415 -3.480637 8.522936 
1 1 1    3   48   19 o   25.074   6.2331   8.0720   3.8863   8.1708   5.5497   7.9770   5.4439   25.188   8.8571   24.961   8.7727 0.2276382 12.46629 
1 1 1    3   48   20 o   24.092   6.6854   7.2549   4.7954   8.8170   5.8449   4.0380   8.3877   25.816   9.0884   22.367   9.8071 3.449015 13.37074 
1 1 1    3   48   21 o   28.407   7.7185   12.051   6.1941   13.265   8.5527   10.711   8.9827   29.567   10.931   27.247   10.900 2.319996 15.43705 
1 1 1    3   48   22 o   17.632   5.9549  -5.7907   5.9131 -10.9034   8.0706   0.1348   8.6883   15.247   7.5100   20.017   9.2436 -4.769565 11.90984 
1 1 1    3   48   23 o   34.905   7.6931   20.569   6.0079   23.848   8.7093   17.593   8.2986   37.942   10.899   31.868   10.860 6.074171 15.38619 
1 1 1    3   49    0 o   74.247   2.9055   56.822   4.2725   55.348   6.2478   58.117   5.8558   73.235   4.2963   75.258   3.9128 0.000000 0.000000 
1 1 1    3   49    1 o   49.513   2.7814   25.339   2.7499   27.152   4.0207   23.745   3.7695   51.174   3.9284   47.852   3.9387 3.322563 5.562896 
1 1 1    3   49    2 o   50.740   2.7520   27.075   2.7419   21.928   3.9517   31.853   3.8075   45.817   4.3124   55.664   3.4201 -9.846699 5.504003 
1 1 1    3   49    3 o   43.414   3.0588   19.707   2.6514   19.842   3.6542   19.557   3.8530   43.630   4.1877   43.198   4.4597 0.4317703 6.117649 
1 1 1    3   49    4 o   25.995   5.2385   7.7397   2.8092   8.9851   4.4785   6.9318   3.6070   27.503   7.7886   24.487   7.0075 3.015909 10.47699 
1 1 1    3   49    5 o   70.840   2.2622   51.198   3.1893   54.051   4.8000   48.944   4.2675   72.536   3.3087   69.144   3.0859 3.392120 4.524435 
1 1 1    3   49    6 o   31.661   5.3215   12.305   3.4894   15.599   4.5935   7.8113   5.3653   37.751   6.0840   25.572   8.7325 12.17898 10.64292 
1 1 1    3   49    7 o   58.528   2.9108   35.515   3.3900   38.413   5.1183   33.249   4.5247   60.573   4.2249   56.483   4.0053 4.090183 5.821692 
1 1 1    3   49    8 o   37.933   4.8837   17.226   3.4739   20.961   4.6090   12.314   5.2858   44.179   5.2164   31.688   8.2579 12.49091 9.767436 
1 1 1    3   49    9 o   30.390   5.5000   11.123   3.8066   18.352   5.4320   4.1473   5.3360   39.730   7.0914   21.050   8.4091 18.68004 11.00005 
1 1 1    3   49   10 o   18.503   5.4840   2.1956   3.3120   2.1091   5.5795   2.2427   4.1155   19.267   8.2138   17.739   7.2684 1.528040 10.96799 
1 1 1    3   49   11 o   29.180   5.4902   8.9720   3.1738   16.023   5.7351   5.8594   3.8105   36.026   8.1493   22.334   7.3592 13.69194 10.98043 
1 1 1    3   49   12 o   17.392   5.1990   1.7742   3.0015   1.0090   5.2621   2.1433   3.6542   17.848   7.7971   16.937   6.8791 0.9113922 10.39793 
1 1 1    3   49   13 o   17.670   5.1514   2.0926   3.0661  -1.2298   5.2052   3.8579   3.7941   16.079   7.3216   19.261   7.2486 -3.181992 10.30287 
1 1 1    3   49   14 o   22.037   5.7075   5.6820   3.2466   4.5398   5.6786   6.2367   3.9571   21.301   8.6060   22.774   7.4994 -1.473587 11.41509 
1 1 1    3   49   15 o   26.587   5.4082   9.4805   3.2280   4.8973   5.7959   11.541   3.8865   21.692   8.7232   31.481   6.3952 -9.789024 10.81638 
1 1 1    3   49   16 o   14.921   4.7402  -0.9655   3.0745  -6.0563   5.4425   1.4205   3.7259   13.725   6.6217   16.118   6.7845 -2.393636 9.480315 
1 1 1    3   49   17 o   45.056   4.7534   23.258   4.2566   26.191   6.4754   21.027   5.6485   47.432   6.8260   42.681   6.6171 4.750942 9.506852 
1 1 1    3   49   18 o   28.369   6.3911   10.314   4.1528   14.778   6.4327   7.1237   5.4378   32.914   9.3387   23.825   8.7277 9.088882 12.78224 
1 1 1    3   49   19 o   69.942   4.3501   55.797   5.6968   56.030   6.9940   55.339   9.8197   71.762   4.8731   68.121   7.2075 3.640770 8.700297 
1 1 1    3   49   20 o   20.037   6.5224   0.9542   6.1102  -1.4628   9.1002   2.9383   8.2451   19.253   9.0623   20.821   9.3831 -1.567495 13.04484 
1 1 1    3   50    0 o   17.547   6.9014   5.0711   3.6142   6.5571   5.0776   3.5450   5.1457   19.528   10.142   15.566   9.3627 0.000000 0.000000 
1 1 1    3   50    1 o   41.370   3.2473   18.420   2.6437   21.251   3.6617   15.337   3.8211   44.997   4.0687   37.742   5.0620 7.255169 6.494539 
1 1 1    3   50    2 o   60.288   2.4377   37.664   2.9360   37.255   4.2387   38.041   4.0707   59.918   3.5371   60.657   3.3555 -0.7387886 4.875449 
1 1 1    3   50    3 o   54.531   2.8947   30.851   3.1137   33.664   4.8977   28.943   4.0337   56.426   4.3399   52.636   3.8317 3.789799 5.789392 
1 1 1    3   50    4 o   98.213   2.4600  101.342   4.6255   95.210   7.5982  104.952   5.8303   95.268   3.9878  101.159   2.8818 -5.891487 4.920065 
1 1 1    3   50    5 o   51.347   3.0051   27.971   3.0298   27.178   4.7074   28.533   3.9587   50.440   4.6664   52.254   3.7880 -1.813999 6.010295 
1 1 1    3   50    6 o   65.271   3.1828   46.077   4.0133   48.759   5.1652   41.992   6.3751   68.289   3.7819   62.253   5.1203 6.035660 6.365549 
1 1 1    3   50    7 o   25.506   5.3842   7.9964   2.9567   8.2641   4.0747   7.6986   4.2969   26.010   7.4495   25.001   7.7759 1.009054 10.76843 
1 1 1    3   50    8 o   45.629   4.2278   23.861   3.7041   19.918   5.7340   26.684   4.8526   41.504   6.9078   49.755   4.8765 -8.251591 8.455628 
1 1 1    3   50    9 o   22.090   5.3979   5.6111   3.0140   3.3844   4.2702   7.8219   4.2549   19.022   7.5464   25.159   7.7202 -6.137945 10.79580 
1 1 1    3   50   10 o   38.938   4.9198   17.465   3.5310   18.751   6.1107   16.820   4.3264   38.811   8.1335   39.065   5.5375 -0.2540359 9.839605 
1 1 1    3   50   11 o   52.879   3.7786   30.414   3.8195   31.440   6.4289   29.855   4.7483   52.881   6.0786   52.876   4.4901 0.5260468E-02 7.557106 
1 1 1    3   50   12 o   37.839   5.1107   17.341   3.6587   15.690   5.8508   18.401   4.6885   35.028   8.4391   40.650   5.7670 -5.621723 10.22140 
1 1 1    3   50   13 o   64.621   3.0199   41.418   3.6057   52.626   6.7881   37.013   4.2558   69.716   4.8684   59.525   3.5748 10.19144 6.039878 
1 1 1    3   50   14 o   69.672   3.8636   48.410   4.1556   62.773   10.133   45.507   4.5563   73.264   6.9156   66.081   3.4475 7.182381 7.727244 
1 1 1    3   50   15 o   30.668   5.6242   10.892   3.3437   15.983   5.8826   8.4630   4.0641   35.213   8.4484   26.123   7.4263 9.089163 11.24834 
1 1 1    3   50   16 o   38.505   6.0716   19.524   4.7198   24.725   6.6347   14.196   6.7156   45.402   7.3067   31.608   9.6990 13.79387 12.14322 
1 1 1    3   50   17 o   33.131   6.8210   14.449   4.8850   8.7749   6.0653   24.923   8.2413   24.995   9.2116   41.266   10.062 -16.27103 13.64190 
1 1 1    3   51    0 o   24.153   7.0546   9.0647   3.4110   10.867   5.0411   7.5426   4.6326   27.003   10.066   21.303   9.8867 0.000000 0.000000 
1 1 1    3   51    1 o   46.079   3.3678   22.729   3.0828   23.848   4.6762   21.869   4.1000   46.922   4.9829   45.235   4.5319 1.687748 6.735552 
1 1 1    3   51    2 f   80.777   2.3836   67.398   3.8403   72.470   5.6939   63.165   5.2014   83.518   3.4088   78.037   3.3327 5.480927 4.767238 
1 1 1    3   51    3 o   27.112   6.1410   9.4312   3.7405   10.679   5.6707   8.4704   4.9766   28.436   8.9506   25.789   8.4103 2.647661 12.28192 
1 1 1    3   51    4 o   95.106   2.1969   93.411   4.1781   92.037   5.9302   94.766   5.8874   94.377   3.1418   95.835   3.0717 -1.457504 4.393827 
1 1 1    3   51    5 o   21.608   5.7242   5.1470   3.5448   7.5569   4.6894   1.9336   5.4149   24.563   8.1639   18.653   8.0261 5.909735 11.44849 
1 1 1    3   51    6 o   32.132   5.3672   12.689   3.3599   12.901   5.2261   12.539   4.3867   31.892   8.1597   32.372   6.9747 -0.4798622 10.73436 
1 1 1    3   51    7 o   15.044   4.8160  -1.1236   3.1498   0.5455   4.4386  -2.8169   4.4707   16.264   7.1326   13.824   6.4732 2.440347 9.632065 
1 1 1    3   51    8 o   14.719   4.6860  -1.7040   3.0476   1.7362   4.3423  -5.0433   4.2782   17.213   7.2885   12.226   5.8917 4.987242 9.371992 
1 1 1    3   51    9 o   13.876   4.4825  -1.8024   2.8231  -3.9062   3.9401   0.4170   4.0470   12.199   5.8239   15.552   6.8156 -3.352638 8.964922 
1 1 1    3   51   10 f   17.342   5.3483   0.0648   3.3832   4.3095   5.7610  -2.1696   4.1798   20.958   8.5954   13.727   6.3666 7.230541 10.69652 
1 1 1    3   51   11 o   25.102   5.6824   8.0366   3.1529   7.3223   5.6461   8.3603   3.8006   24.045   8.8832   26.159   7.0884 -2.114061 11.36472 
1 1 1    3   51   12 o   49.770   3.8084   26.338   3.5074   30.516   6.4471   24.582   4.1802   51.626   6.2440   47.914   4.3622 3.712185 7.616820 
1 1 1    3   51   13 o   20.940   6.3459   2.9177   3.4460   9.4798   9.2034   1.8477   3.7164   25.545   10.703   16.335   6.8204 9.209772 12.69173 
1 1 1    3   51   14 o   81.144   3.0299   73.034   4.6302   65.553   7.7068   77.260   5.7921   76.619   5.0293   85.669   3.3805 -9.050003 6.059826 
1 1 1    3   52    0 o   24.864   6.9493   10.910   4.5809   15.503   5.5640   1.2479   8.0708   34.320   9.3907   15.407   10.246 0.000000 0.000000 
1 1 1    3   52    1 o   40.449   6.0189   18.031   4.0637   15.437   4.5812   27.606   8.8017   36.272   6.5552   44.625   10.096 -8.353233 12.03782 
1 1 1    3   52    2 o   42.539   5.2663   21.927   4.3183   25.988   6.1278   17.921   6.0865   47.585   6.4387   37.493   8.3354 10.09206 10.53258 
1 1 1    3   52    3 o   36.535   4.5716   15.453   3.2372   12.680   4.4608   18.538   4.7051   32.378   7.0834   40.693   5.7813 -8.315002 9.143148 
1 1 1    3   52    4 o   41.566   4.9814   20.474   4.0558   19.439   5.6146   21.603   5.8651   40.115   7.2651   43.017   6.8172 -2.902069 9.962749 
1 1 1    3   52    5 f   34.902   5.0937   13.951   3.5180   22.280   5.5791   8.4537   4.5327   44.082   6.3281   25.721   7.9837 18.36109 10.18742 
1 1 1    3   52    6 o   20.554   5.3791   4.7482   3.0179   6.4111   4.2039   2.9800   4.3350   22.734   7.7298   18.373   7.4825 4.360718 10.75813 
1 1 1    3   52    7 o   25.383   5.5004   8.0791   3.2811   4.4567   4.5625   11.959   4.7219   20.119   7.8509   30.647   7.7058 -10.52796 11.00071 
1 1 1    3   52    8 o   18.152   5.2229   2.7168   3.1018   0.3698   4.4302   4.9736   4.3442   15.793   7.0075   20.510   7.7467 -4.716700 10.44588 
1 1 1    3   52    9 o   30.489   5.3237   12.034   3.2809   9.2225   4.5370   15.116   4.7500   26.186   7.9594   34.792   7.0722 -8.605700 10.64744 
1 1 1    4    0    0 o  677.765   6.5965  4598.11   89.379  4599.12  126.346  4597.10  126.456  677.839   9.3237  677.690   9.3339 0.000000 0.000000 
1 1 1    4    0    1 o  333.784   2.7714  1114.43   18.498  1114.43   18.498  1114.43   18.498  333.784   2.7714  333.784   2.7714 0.000000 0.000000 
1 1 1    4    0    2 o  846.391   7.1106  7142.47  112.759  7262.51  198.426  7085.22  137.035  851.424   11.658  841.358   8.1454 0.000000 0.000000 
1 1 1    4    0    3 o   98.243   1.2427   96.608   2.4398   98.461   3.4623   94.780   3.4386   99.180   1.7467   97.305   1.7682 0.000000 0.000000 
1 1 1    4    0    4 o  603.470   4.1637  3643.71   50.238  3617.59   70.515  3670.64   71.593  601.275   5.8650  605.665   5.9115 0.000000 0.000000 
1 1 1    4    0    5 o  216.257   2.3924  467.272   10.327  482.110   15.103  454.245   14.151  219.475   3.4427  213.040   3.3230 0.000000 0.000000 
1 1 1    4    0    6 o  464.952   4.5936  2164.19   42.697  2170.60   60.569  2157.87   60.197  465.636   6.5068  464.269   6.4859 0.000000 0.000000 
1 1 1    4    0    7 o  256.805   2.3852  647.269   11.318  692.935   20.686  627.758   13.521  263.117   3.9330  250.493   2.6997 0.000000 0.000000 
1 1 1    4    0    8 o   31.943   2.5126   10.600   1.5671   11.142   2.1934   10.035   2.2399   32.856   3.4032   31.029   3.6974 0.000000 0.000000 
1 1 1    4    0    9 o  139.374   1.3909  194.330   3.8747  191.623   5.4171  197.166   5.5445  138.381   1.9582  140.368   1.9759 0.000000 0.000000 
1 1 1    4    0   10 o  124.748   1.7086  155.106   3.9458  153.942   4.7480  157.706   7.0942  124.023   1.9152  125.473   2.8302 0.000000 0.000000 
1 1 1    4    0   11 o  304.372   2.2447  926.953   13.661  929.399   19.362  924.529   19.278  304.772   3.1772  303.972   3.1718 0.000000 0.000000 
1 1 1    4    0   12 o   51.877   2.4420   27.226   2.3771   27.432   4.0781   27.119   2.9255   51.914   3.9738   51.839   2.8396 0.000000 0.000000 
1 1 1    4    0   13 o  139.842   1.4678  195.683   4.1028  194.148   5.7569  197.268   5.8487  139.284   2.0676  140.399   2.0839 0.000000 0.000000 
1 1 1    4    0   14 o   55.605   2.0351   31.182   2.2496   31.709   3.1583   30.639   3.2051   56.093   2.8305   55.117   2.9249 0.000000 0.000000 
1 1 1    4    0   15 o   68.407   2.1908   46.967   2.8921   47.580   4.7217   46.599   3.6588   68.713   3.4543   68.100   2.6955 0.000000 0.000000 
1 1 1    4    0   16 o  697.992   4.8207  4874.89   67.266  4943.13   96.408  4810.15   93.898  702.747   6.8608  693.236   6.7739 0.000000 0.000000 
1 1 1    4    0   17 o  136.933   2.2634  187.672   6.1948  187.672   6.1948  187.672   6.1948  136.933   2.2634  136.933   2.2634 0.000000 0.000000 
1 1 1    4    0   18 o  937.235   6.4283  8790.57  120.418  8640.25  167.334  8952.04  173.423  928.938   9.0087  945.533   9.1726 0.000000 0.000000 
1 1 1    4    0   19 o  228.174   1.9590  520.883   8.9357  522.630   12.755  519.198   12.522  228.549   2.7913  227.799   2.7495 0.000000 0.000000 
1 1 1    4    0   20 o  422.975   3.7341  1795.77   29.942  1774.13   51.096  1807.08   36.951  420.972   6.0717  424.978   4.3484 0.000000 0.000000 
1 1 1    4    0   21 o  341.187   2.5902  1164.40   17.667  1181.46   25.276  1148.11   24.705  343.629   3.6788  338.746   3.6474 0.000000 0.000000 
1 1 1    4    0   22 f  134.994   2.5057  186.158   6.3155  193.083   7.7542  172.512   10.885  138.861   2.7946  131.128   4.1597 0.000000 0.000000 
1 1 1    4    0   23 o  303.893   2.4230  922.652   14.709  892.414   20.278  956.229   21.368  298.646   3.3960  309.141   3.4570 0.000000 0.000000 
1 1 1    4    0   24 o  505.621   3.6146  2557.22   36.529  2605.57   52.556  2512.03   50.809  510.241   5.1513  501.001   5.0719 0.000000 0.000000 
1 1 1    4    0   25 o  129.333   2.5736  165.088   6.3291  176.262   10.896  159.397   7.7753  132.543   4.1191  126.124   3.0865 0.000000 0.000000 
1 1 1    4    0   26 o  100.759   2.4716  101.947   4.9650  101.303   7.1235  102.555   6.9239  100.441   3.5558  101.076   3.4338 0.000000 0.000000 
1 1 1    4    0   27 o  186.204   2.4513  347.701   8.6747  348.780   10.732  345.667   14.734  186.664   2.8762  185.744   3.9702 0.000000 0.000000 
1 1 1    4    0   28 o   72.331   3.0416   52.887   4.3578   57.667   6.2490   48.362   6.0801   75.571   4.1611   69.092   4.4376 0.000000 0.000000 
1 1 1    4    0   29 o  256.409   2.2553  658.050   11.560  661.862   16.478  654.356   16.223  257.139   3.2053  255.679   3.1736 0.000000 0.000000 
1 1 1    4    0   30 o   76.596   3.6700   59.680   5.0756   59.269   9.2990   59.854   6.0575   76.163   6.1841   77.029   3.9540 0.000000 0.000000 
1 1 1    4    0   31 o   21.910   7.8087   6.3239   4.3272   10.493   6.8302   3.5289   5.5928   26.820   12.022   17.000   9.9686 0.000000 0.000000 
1 1 1    4    0   32 o  170.100   2.5606  288.781   8.1919  286.368   9.9994  293.706   14.285  169.089   2.9589  171.110   4.1799 0.000000 0.000000 
1 1 1    4    0   33 o  171.269   2.0918  293.566   7.1562  300.594   10.336  287.096   9.9177  173.235   2.9852  169.303   2.9310 0.000000 0.000000 
1 1 1    4    0   34 o   66.841   3.1147   45.219   4.0763   44.570   5.3471   46.119   6.2985   66.337   4.0618   67.346   4.7231 0.000000 0.000000 
1 1 1    4    0   35 o   63.592   4.2973   42.566   4.9394   44.093   6.0024   39.362   8.6930   65.856   4.6026   61.328   7.2582 0.000000 0.000000 
1 1 1    4    0   36 f   93.676   2.7241   88.157   5.0794   93.296   7.3817   83.534   7.0002   96.277   3.8469   91.074   3.8581 0.000000 0.000000 
1 1 1    4    0   37 o  148.552   2.2556  220.991   6.6902  229.403   9.6769  213.288   9.2597  151.259   3.2020  145.845   3.1779 0.000000 0.000000 
1 1 1    4    0   38 o   40.088   6.6441   18.981   4.5920   22.740   6.3350   14.820   6.6658   46.295   7.2582   33.881   11.131 0.000000 0.000000 
1 1 1    4    0   39 o   30.165   8.3882   13.701   5.3041   8.1087   9.4864   16.244   6.3976   23.815   13.366   36.515   10.139 0.000000 0.000000 
1 1 1    4    0   40 o   53.518   4.6504   30.046   4.8454   32.372   7.0287   27.939   6.6887   55.617   6.4672   51.418   6.6844 0.000000 0.000000 
1 1 1    4    0   41 o   27.569   8.1738   11.579   5.2669   15.351   6.5747   4.8245   8.7992   34.758   10.823   20.381   12.252 0.000000 0.000000 
1 1 1    4    0   42 o   15.915   6.9592   1.5910   4.4630  -1.5430   6.4086   4.5421   6.2189   13.424   8.9779   18.406   10.636 0.000000 0.000000 
1 1 1    4    0   43 o   20.072   8.1793   5.3295   4.9615   6.4232   8.5025   4.7648   6.1095   21.570   12.449   18.573   10.613 0.000000 0.000000 
1 1 1    4    0   44 o   87.392   3.1143   77.613   5.3983   71.520   7.6674   83.602   7.6018   83.904   4.5982   90.880   4.2016 0.000000 0.000000 
1 1 1    4    0   45 o   85.223   3.1045   73.845   5.2580   77.030   7.4444   70.675   7.4275   87.101   4.2957   83.345   4.4832 0.000000 0.000000 
1 1 1    4    0   46 o   18.285   7.5106   4.6862   4.4223   4.8254   6.1346   4.5356   6.3810   18.374   10.585   18.197   10.658 0.000000 0.000000 
1 1 1    4    0   47 o   19.456   7.8860   5.4833   5.1213  -0.0905   9.2866   7.9192   6.1393   16.714   11.070   22.198   11.235 0.000000 0.000000 
1 1 1    4    0   48 o   26.187   7.5303   10.257   4.4722   5.1082   6.4368   15.062   6.2181   18.553   10.776   33.821   10.521 0.000000 0.000000 
1 1 1    4    0   49 o   22.035   8.7095   7.4301   5.4701   5.6786   6.8359   10.548   9.1209   19.265   11.143   24.804   13.389 0.000000 0.000000 
1 1 1    4    0   50 o   20.704   11.245   7.2594   6.4652   7.2594   6.4652   7.2594   6.4652   20.704   11.245   20.704   11.245 0.000000 0.000000 
1 1 1    4    0   51 o   18.518   7.4789   4.6790   5.0634  -3.1336   8.4030   9.1329   6.3446   13.917   9.6009   23.118   11.470 0.000000 0.000000 
1 1 1    4    0   52 o   21.310   8.8428   7.1485   6.5669   1.9531   8.8768   13.429   9.7598   16.590   10.925   26.030   13.908 0.000000 0.000000 
1 1 1    4    0   53 o   20.222   8.5416   5.9475   6.7019   12.765   9.2406  -1.6182   9.7346   25.231   13.518   15.212   10.445 0.000000 0.000000 
1 1 1    4    0   54 o   18.329   11.761   4.8867   9.4344   4.8867   9.4344   4.8867   9.4344   18.329   11.761   18.329   11.761 0.000000 0.000000 
1 1 1    4    1    0 o  228.084   2.1365  524.958   9.2755  535.408   11.540  505.885   15.590  231.342   2.4948  224.826   3.4691 0.000000 0.000000 
1 1 1    4    1    1 o  572.624   3.9606  3280.81   45.358  3265.38   63.924  3296.46   64.370  571.269   5.5949  573.980   5.6074 -2.711243 7.921228 
1 1 1    4    1    2 o  411.407   2.3646  1692.76   19.455  1680.29   27.320  1705.58   27.710  409.870   3.3327  412.943   3.3552 -3.072968 4.729133 
1 1 1    4    1    3 o  370.322   2.0119  1366.72   14.682  1343.83   19.114  1399.65   22.930  366.559   2.6072  374.085   3.0648 -7.526062 4.023782 
1 1 1    4    1    4 o  283.448   1.5888  805.614   8.9538  824.600   12.107  782.693   13.302  287.146   2.1082  279.750   2.3775 7.395050 3.177572 
1 1 1    4    1    5 o  191.610   1.2695  367.132   4.8642  365.218   6.8102  369.125   6.9499  191.100   1.7818  192.119   1.8088 -1.019226 2.539000 
1 1 1    4    1    6 o  404.071   2.1820  1628.01   17.380  1603.57   22.653  1662.97   27.099  400.405   2.8287  407.737   3.3231 -7.331848 4.364008 
1 1 1    4    1    7 o   54.519   1.3070   29.463   1.3960   31.003   2.2342   28.477   1.7881   55.676   2.0064   53.361   1.6755 2.315414 2.613973 
1 1 1    4    1    8 o  413.594   2.2282  1714.57   18.295  1682.89   27.465  1739.83   24.529  410.143   3.3482  417.045   2.9408 -6.901306 4.456319 
1 1 1    4    1    9 o  382.144   2.0794  1458.50   15.693  1475.89   24.255  1445.98   20.582  384.088   3.1575  380.199   2.7068 3.889801 4.158865 
1 1 1    4    1   10 o  181.907   1.1919  330.442   4.2772  333.998   6.6347  327.912   5.5950  182.742   1.8153  181.073   1.5450 1.668564 2.383759 
1 1 1    4    1   11 o  251.698   1.4825  633.867   7.3819  635.075   9.7523  632.245   11.296  251.983   1.9351  251.413   2.2466 0.5702972 2.965083 
1 1 1    4    1   12 o  349.233   1.7863  1220.00   12.476  1215.28   17.581  1224.78   17.708  348.554   2.5220  349.913   2.5303 -1.358398 3.572531 
1 1 1    4    1   13 o  406.920   2.0497  1656.43   16.682  1652.01   23.541  1660.89   23.642  406.375   2.8965  407.466   2.9011 -1.090912 4.099495 
1 1 1    4    1   14 o  366.241   1.8715  1341.67   13.708  1342.83   19.390  1340.51   19.383  366.400   2.6461  366.083   2.6473 0.3172607 3.743017 
1 1 1    4    1   15 o  398.201   2.6161  1583.87   20.348  1575.04   26.072  1597.62   32.544  396.802   3.2853  399.600   4.0721 -2.798401 5.232113 
1 1 1    4    1   16 o  470.147   2.3485  2210.76   22.081  2230.78   31.493  2191.40   30.968  472.240   3.3344  468.054   3.3082 4.185883 4.697040 
1 1 1    4    1   17 o  381.592   2.1114  1458.56   15.993  1474.23   21.409  1438.77   24.056  383.920   2.7882  379.263   3.1714 4.656494 4.222761 
1 1 1    4    1   18 o  548.118   2.9314  3009.23   31.865  2976.99   48.159  3034.33   42.498  545.488   4.4143  550.747   3.8582 -5.259644 5.862707 
1 1 1    4    1   19 o  484.814   2.6263  2351.05   25.211  2349.86   33.375  2352.64   38.475  484.682   3.4430  484.945   3.9669 -0.2626343 5.252670 
1 1 1    4    1   20 o  594.377   3.1775  3525.71   37.255  3588.45   57.901  3481.38   48.668  598.854   4.8344  589.900   4.1251 8.953308 6.355083 
1 1 1    4    1   21 o  265.033   1.6739  702.123   8.7739  705.352   13.466  699.740   11.566  265.559   2.5353  264.507   2.1864 1.051941 3.347839 
1 1 1    4    1   22 o  249.090   1.5219  620.522   7.5817  624.431   10.773  616.687   10.672  249.867   2.1557  248.313   2.1489 1.554138 3.043851 
1 1 1    4    1   23 o  534.528   2.8971  2862.61   30.705  2888.59   40.933  2829.17   46.434  537.325   3.8089  531.730   4.3663 5.595581 5.794171 
1 1 1    4    1   24 o   79.621   1.9830   63.493   3.1520   67.865   4.4557   59.113   4.4594   82.368   2.7048   76.873   2.9005 5.495598 3.965936 
1 1 1    4    1   25 o  289.815   1.9368  840.119   11.225  832.149   15.717  848.415   16.036  288.413   2.7247  291.217   2.7533 -2.804016 3.873609 
1 1 1    4    1   26 o  208.721   1.4739  435.441   6.1504  448.360   8.8446  423.344   8.5583  211.716   2.0888  205.725   2.0800 5.990784 2.947810 
1 1 1    4    1   27 o  347.693   2.0448  1211.20   14.106  1222.67   18.849  1196.60   21.269  349.580   2.6959  345.806   3.0753 3.773468 4.089634 
1 1 1    4    1   28 o  227.741   1.6293  518.497   7.3519  521.684   11.205  516.087   9.7422  228.348   2.4535  227.133   2.1446 1.215134 3.258675 
1 1 1    4    1   29 f  187.269   1.7671  351.961   6.2646  354.171   7.7162  347.688   10.731  188.154   2.0505  186.385   2.8786 1.769028 3.534239 
1 1 1    4    1   30 o  100.161   1.8696  101.440   3.6950   92.887   5.5606  108.204   4.9446   96.333   2.8861  103.988   2.3775 -7.655296 3.739264 
1 1 1    4    1   31 f  177.514   1.5780  314.523   5.5183  319.874   8.6145  310.800   7.1864  178.781   2.4092  176.247   2.0387 2.534531 3.156075 
1 1 1    4    1   32 o  124.240   1.5550  154.605   3.8602  148.223   5.4896  160.847   5.4292  121.699   2.2554  126.780   2.1412 -5.081299 3.109903 
1 1 1    4    1   33 o  151.797   1.6011  229.959   4.7928  234.531   7.4602  226.745   6.2542  153.068   2.4369  150.526   2.0774 2.541626 3.202215 
1 1 1    4    1   34 o   37.406   4.2637   15.118   2.9464   10.910   4.5299   18.204   3.8791   32.234   7.2089   42.578   4.5553 -10.34430 8.527487 
1 1 1    4    1   35 o  127.121   1.5812  161.512   4.0164  167.647   5.8322  155.978   5.5392  129.412   2.2534  124.829   2.2187 4.583084 3.162319 
1 1 1    4    1   36 o   90.738   2.0517   83.448   3.6802   92.464   5.0335   73.093   5.3943   96.081   2.6194   85.394   3.1585 10.68629 4.103311 
1 1 1    4    1   37 o  113.147   1.8718  128.097   4.1943  129.382   6.4099  127.136   5.5466  113.629   2.8205  112.666   2.4615 0.9629974 3.743587 
1 1 1    4    1   38 o   36.089   4.9038   14.692   3.3585   20.087   4.4807   7.7733   5.0737   44.650   5.0175   27.527   8.4270 17.12309 9.807680 
1 1 1    4    1   39 o  123.567   1.9991  153.091   4.9382  146.853   6.9358  159.504   7.0327  121.010   2.8658  126.125   2.7880 -5.114372 3.998199 
1 1 1    4    1   40 o  106.819   2.0553  113.735   4.3151  118.013   6.8170  110.876   5.5739  108.460   3.1426  105.178   2.6498 3.282600 4.110656 
1 1 1    4    1   41 o  123.099   1.7568  151.902   4.3237  153.273   6.2122  150.615   6.0215  123.633   2.5123  122.564   2.4564 1.068962 3.513682 
1 1 1    4    1   42 o   17.438   5.1690  -0.2230   3.2100  -3.2383   4.5567   2.7475   4.5227   14.711   6.7533   20.165   7.8273 -5.454393 10.33799 
1 1 1    4    1   43 o   28.183   5.7346   8.3286   3.3965   7.3876   4.5660   9.4945   5.0821   26.559   7.9673   29.808   8.2503 -3.249071 11.46929 
1 1 1    4    1   44 o   25.296   5.5327   6.6946   3.1141   5.4950   4.5653   7.7385   4.2588   23.678   8.0552   26.913   7.5866 -3.234980 11.06536 
1 1 1    4    1   45 o   49.254   3.5457   25.022   3.4415   23.275   5.2232   26.362   4.5750   47.615   5.4848   50.892   4.4948 -3.276501 7.091301 
1 1 1    4    1   46 o   61.700   2.7662   38.717   3.4090   37.785   4.9108   39.584   4.7360   60.953   4.0284   62.447   3.7920 -1.494396 5.532413 
1 1 1    4    1   47 o   34.065   4.7966   13.062   3.2369   6.1604   4.5536   20.112   4.6023   24.097   8.0449   44.033   5.2259 -19.93638 9.593239 
1 1 1    4    1   48 o   35.721   4.6461   13.868   3.2230   16.641   4.6208   11.241   4.4976   39.753   5.8119   31.690   7.2502 8.063108 9.292117 
1 1 1    4    1   49 o   28.860   5.3990   9.4871   3.1777   8.5613   4.5559   10.364   4.4344   27.436   7.8834   30.284   7.3789 -2.847534 10.79794 
1 1 1    4    1   50 o   27.592   5.8673   8.9753   3.6682   12.075   5.1164   5.6964   5.2621   31.974   8.0102   23.210   8.5755 8.763979 11.73466 
1 1 1    4    1   51 o   20.934   6.3689   2.4722   4.4988   3.6062   5.1489  -1.1876   9.2498   20.589   8.2457   21.280   9.7089 -0.6914139 12.73790 
1 1 1    4    1   52 o   16.373   5.3909  -3.0160   4.3205  -3.7375   6.0119  -2.2453   6.2133   15.825   7.4275   16.922   7.8154 -1.097177 10.78184 
1 1 1    4    1   53 o   21.670   6.3220   4.4766   4.4600   3.2021   6.2360   5.8113   6.3813   20.478   8.7054   22.862   9.1700 -2.384495 12.64403 
1 1 1    4    1   54 o   18.670   6.1726  -2.6685   5.4992  -5.0815   6.9681   1.3161   8.9543   16.197   7.7354   21.143   9.6213 -4.946054 12.34525 
1 1 1    4    2    0 o  104.683   1.6749  109.795   3.5016  112.198   4.9291  107.346   4.9752  105.844   2.3310  103.521   2.4059 0.000000 0.000000 
1 1 1    4    2    1 o  195.042   1.1437  378.585   4.3148  387.624   7.1068  373.308   5.4301  196.876   1.8049  193.208   1.4052 3.667328 2.287430 
1 1 1    4    2    2 o  359.951   2.1478  1305.51   14.069  1272.57   25.840  1319.39   16.772  356.686   3.6223  363.215   2.3089 -6.528412 4.295569 
1 1 1    4    2    3 o  387.688   2.0965  1502.39   16.070  1509.17   24.688  1497.40   21.168  388.441   3.1779  386.934   2.7354 1.507416 4.192976 
1 1 1    4    2    4 o  584.823   2.8570  3420.81   33.413  3389.38   46.805  3453.47   47.713  582.086   4.0205  587.561   4.0602 -5.475220 5.713996 
1 1 1    4    2    5 o  207.074   1.2483  429.082   5.1285  426.790   7.7474  430.869   6.8422  206.581   1.8752  207.567   1.6482 -0.9866791 2.496551 
1 1 1    4    2    6 f  310.600   1.7271  963.724   10.602  957.435   13.942  972.348   16.327  309.403   2.2531  311.796   2.6182 -2.392883 3.454180 
1 1 1    4    2    7 f  103.986   0.9842  108.243   2.0265  108.900   2.6875  107.377   3.0851  104.352   1.2877  103.619   1.4887 0.7330017 1.968347 
1 1 1    4    2    8 o  341.861   2.1375  1165.68   13.708  1178.97   24.053  1159.29   16.682  343.278   3.5034  340.444   2.4500 2.834381 4.275061 
1 1 1    4    2    9 o  244.997   1.4387  601.245   6.9833  593.684   10.595  607.052   9.2855  243.630   2.1745  246.365   1.8845 -2.734253 2.877428 
1 1 1    4    2   10 o  310.172   1.6079  962.307   9.9747  962.811   14.124  961.805   14.089  310.253   2.2762  310.091   2.2718 0.1618958 3.215884 
1 1 1    4    2   11 f  156.440   1.0423  244.519   3.2595  236.952   4.5226  252.697   4.7018  153.924   1.4691  158.956   1.4790 -5.031525 2.084613 
1 1 1    4    2   12 o  406.550   2.2115  1652.08   17.771  1643.60   23.382  1663.67   27.345  405.331   2.8843  407.769   3.3530 -2.438141 4.422912 
1 1 1    4    2   13 o  130.148   1.1319  170.185   2.9131  175.043   3.8728  163.854   4.4209  132.298   1.4637  127.997   1.7269 4.300789 2.263763 
1 1 1    4    2   14 o  405.294   2.0468  1642.95   16.589  1629.81   23.283  1656.49   23.643  403.650   2.8841  406.939   2.9050 -3.289276 4.093503 
1 1 1    4    2   15 o  335.326   2.2418  1125.63   14.761  1129.29   19.153  1120.28   23.166  336.008   2.8501  334.645   3.4613 1.363281 4.483684 
1 1 1    4    2   16 o  567.021   2.7942  3216.40   31.687  3204.53   44.646  3228.45   44.981  565.967   3.9442  568.074   3.9591 -2.107056 5.588463 
1 1 1    4    2   17 o  369.128   2.0565  1361.81   15.018  1355.85   19.811  1369.86   23.026  368.186   2.6903  370.071   3.1111 -1.885193 4.112971 
1 1 1    4    2   18 o  727.693   4.1007  5299.71   59.680  5301.99   84.470  5297.44   84.331  727.848   5.8027  727.537   5.7957 0.3112183 8.201319 
1 1 1    4    2   19 o  466.602   2.3502  2177.50   21.930  2195.83   31.285  2159.79   30.749  468.533   3.3386  464.672   3.3087 3.860474 4.700355 
1 1 1    4    2   20 f  217.073   1.4907  471.807   6.4135  467.151   9.7225  475.393   8.5334  216.122   2.2493  218.024   1.9570 -1.901932 2.981474 
1 1 1    4    2   21 o  186.968   1.6900  344.444   5.8258  362.949   10.660  336.562   6.9567  190.489   2.7980  183.446   1.8961 7.043076 3.379949 
1 1 1    4    2   22 o  337.678   1.8285  1140.49   12.349  1144.45   17.525  1136.58   17.403  338.260   2.5904  337.095   2.5814 1.164764 3.657031 
1 1 1    4    2   23 o  493.173   2.7008  2427.55   26.286  2398.21   34.382  2468.83   40.779  489.614   3.5111  496.733   4.1047 -7.119293 5.401507 
1 1 1    4    2   24 f  207.053   1.4524  428.728   6.0142  433.938   8.5608  423.650   8.4511  208.295   2.0550  205.811   2.0531 2.484039 2.904863 
1 1 1    4    2   25 o  199.948   1.5718  400.587   6.2339  394.381   9.4027  405.454   8.3271  198.560   2.3677  201.336   2.0680 -2.775620 3.143658 
1 1 1    4    2   26 o   47.983   3.0901   23.167   2.9418   19.764   4.1536   26.592   4.1670   44.426   4.6748   51.541   4.0425 -7.114708 6.180245 
1 1 1    4    2   27 o   68.243   2.4172   46.949   3.2581   49.066   4.3398   44.214   4.9323   70.024   3.0988   66.462   3.7106 3.561821 4.834340 
1 1 1    4    2   28 o  188.040   1.6661  353.733   6.2658  349.820   8.8275  357.705   8.8951  186.992   2.3604  189.088   2.3521 -2.095932 3.332252 
1 1 1    4    2   29 o   91.762   1.7933   84.275   3.2894   83.756   4.7210   84.764   4.5858   91.487   2.5802   92.038   2.4912 -0.5510635 3.586578 
1 1 1    4    2   30 o  185.169   1.4629  343.025   5.4166  343.870   7.7368  342.213   7.5860  185.392   2.0866  184.946   2.0509 0.4456787 2.925734 
1 1 1    4    2   31 o  253.105   1.9673  644.546   9.3450  631.818   16.253  650.832   11.422  251.183   3.2353  255.028   2.2393 -3.845062 3.934645 
1 1 1    4    2   32 o  166.673   1.5606  278.459   5.1445  274.927   7.8574  281.109   6.8061  165.737   2.3705  167.609   2.0303 -1.872452 3.121110 
1 1 1    4    2   33 o  120.517   1.7042  145.115   4.0818  143.047   5.4556  147.743   6.1519  119.550   2.2817  121.484   2.5320 -1.934143 3.408402 
1 1 1    4    2   34 o  147.684   1.6260  217.685   4.7294  222.025   7.3934  214.679   6.1530  148.913   2.4824  146.455   2.1007 2.458618 3.251969 
1 1 1    4    2   35 o   63.991   2.5466   41.176   3.2455   42.618   4.4400   39.522   4.7560   65.206   3.4046   62.775   3.7881 2.430862 5.093268 
1 1 1    4    2   36 o  107.426   1.8664  115.924   3.9857  118.888   5.3894  112.346   5.9213  108.957   2.4732  105.895   2.7958 3.061600 3.732713 
1 1 1    4    2   37 o   54.762   3.1826   30.290   3.4266   29.337   5.3151   30.967   4.4825   53.993   4.9220   55.530   4.0361 -1.536919 6.365235 
1 1 1    4    2   38 o   24.512   5.8055   3.0970   3.6238  -1.0982   4.4489   11.367   6.2466   16.210   7.1246   32.815   9.1681 -16.60473 11.61094 
1 1 1    4    2   39 o  109.289   1.8381  119.653   4.0164  122.856   5.7636  116.629   5.6001  110.710   2.6030  107.868   2.5958 2.841858 3.676148 
1 1 1    4    2   40 o  109.890   2.3501  122.181   4.7840  118.554   8.5011  123.862   5.7874  108.610   3.9136  111.170   2.6029 -2.560150 4.700176 
1 1 1    4    2   41 o   25.322   5.7011   6.5060   3.2460   6.6574   4.5743   6.3524   4.6071   25.533   8.0393   25.111   8.0858 0.4216709 11.40224 
1 1 1    4    2   42 o  105.054   2.3000  110.961   4.8304  112.089   6.7549  109.780   6.9103  105.610   3.1980  104.499   3.3064 1.110909 4.599977 
1 1 1    4    2   43 o   66.607   2.8276   44.645   3.7441   43.863   5.0073   45.636   5.6387   65.976   3.7948   67.239   4.1930 -1.263847 5.655288 
1 1 1    4    2   44 o   24.091   4.9262   4.1906   3.4933   12.248   4.6646  -6.0987   5.2712   33.822   7.1199   14.360   6.8101 19.46140 9.852416 
1 1 1    4    2   45 o   36.934   4.7655   14.195   3.4274   16.658   5.2063   12.311   4.5532   40.071   6.4963   33.797   6.9741 6.273899 9.531013 
1 1 1    4    2   46 o   46.271   3.7954   21.845   3.4949   19.748   4.6750   24.501   5.2621   43.786   5.3385   48.756   5.3963 -4.970448 7.590767 
1 1 1    4    2   47 o   46.636   3.6100   22.892   3.2940   17.916   4.7180   27.624   4.6012   41.412   5.6964   51.860   4.4361 -10.44847 7.219975 
1 1 1    4    2   48 o   31.599   5.9570   12.072   3.7170   9.0392   7.0070   13.260   4.3848   28.418   9.9562   34.781   6.5437 -6.363783 11.91407 
1 1 1    4    2   49 o   49.299   3.4868   25.477   3.3921   20.824   4.7854   30.176   4.8088   44.561   5.3695   54.036   4.4496 -9.475101 6.973588 
1 1 1    4    2   50 o   27.632   5.6318   8.5431   3.7003   14.426   5.3050   2.9691   5.1639   35.167   7.7511   20.096   8.1725 15.07084 11.26368 
1 1 1    4    2   51 o   20.632   5.6689   2.1745   4.0299   8.0374   5.2751  -6.0433   6.2453   25.941   8.6588   15.323   7.3192 10.61719 11.33780 
1 1 1    4    2   52 o   18.452   5.8084  -0.8970   4.5458   3.9058   6.4129  -5.7472   6.4445   21.434   8.9550   15.469   7.3998 5.965409 11.61673 
1 1 1    4    2   53 o   32.666   6.9201   15.614   5.3053   19.614   6.7822   9.3082   8.5159   38.907   8.9043   26.425   10.596 12.48205 13.84028 
1 1 1    4    2   54 o   41.823   6.9294   22.867   5.5025   19.740   6.8043   28.775   9.3541   38.745   8.9539   44.902   10.578 -6.157188 13.85876 
1 1 1    4    3    0 o  293.877   2.6084  859.326   14.413  878.303   25.220  850.122   17.564  296.244   4.2585  291.509   3.0133 0.000000 0.000000 
1 1 1    4    3    1 o  736.090   3.6863  5424.36   52.597  5407.98   85.611  5434.29   66.661  735.149   5.8227  737.030   4.5223 -1.881409 7.372549 
1 1 1    4    3    2 o  419.389   2.1566  1757.36   17.473  1766.23   28.737  1752.16   22.008  420.217   3.4193  418.560   2.6291 1.657440 4.313186 
1 1 1    4    3    3 o  274.189   1.6514  751.244   9.0483  766.787   13.113  737.116   12.502  276.893   2.3678  271.484   2.3024 5.409180 3.302708 
1 1 1    4    3    4 o  393.185   2.1176  1544.82   16.470  1555.84   25.271  1536.69   21.716  394.396   3.2037  391.973   2.7701 2.423431 4.235221 
1 1 1    4    3    5 o   44.315   1.2168   19.670   1.0741   17.507   1.5082   21.895   1.5301   41.840   1.8024   46.790   1.6351 -4.950283 2.433506 
1 1 1    4    3    6 o  403.823   2.3279  1631.07   18.800  1645.57   26.783  1616.98   26.395  405.592   3.3017  402.054   3.2825 3.537903 4.655724 
1 1 1    4    3    7 f  322.093   1.7791  1038.50   11.357  1031.38   17.230  1043.98   15.103  321.110   2.6828  323.075   2.3374 -1.964722 3.558210 
1 1 1    4    3    8 o  169.632   1.0487  287.772   3.5580  289.460   5.0438  286.099   5.0197  170.128   1.4824  169.137   1.4839 0.9904785 2.097484 
1 1 1    4    3    9 o  134.745   0.9665  181.241   2.6019  174.074   3.5828  189.239   3.7848  131.931   1.3578  137.558   1.3757 -5.626663 1.932940 
1 1 1    4    3   10 o  388.812   2.1183  1512.72   16.295  1510.38   24.933  1514.47   21.529  388.536   3.2086  389.088   2.7667 -0.5516357 4.236665 
1 1 1    4    3   11 o  243.980   1.4546  596.323   7.0294  602.287   9.3410  588.536   10.674  245.393   1.9033  242.568   2.2002 2.824997 2.909198 
1 1 1    4    3   12 o  363.084   1.8498  1318.73   13.433  1318.47   19.014  1319.00   18.980  363.047   2.6186  363.121   2.6135 -0.7324219E-01 3.699675 
1 1 1    4    3   13 o   73.986   1.2980   53.783   1.8851   50.077   2.4100   59.626   3.0258   70.761   1.7029   77.212   1.9594 -6.451103 2.596004 
1 1 1    4    3   14 o  517.692   2.7654  2683.59   28.371  2665.57   43.060  2697.41   37.715  516.137   4.1714  519.248   3.6317 -3.110901 5.530797 
1 1 1    4    3   15 o  507.498   2.7186  2577.01   27.316  2579.08   36.162  2574.26   41.684  507.751   3.5610  507.245   4.1089 0.5063782 5.437250 
1 1 1    4    3   16 o  552.709   2.7296  3055.64   30.170  3027.85   42.293  3084.44   43.052  550.151   3.8438  555.266   3.8767 -5.114990 5.459249 
1 1 1    4    3   17 o  396.368   2.4645  1573.74   18.511  1578.43   22.804  1564.68   31.694  397.254   2.8703  395.482   4.0070 1.772369 4.928926 
1 1 1    4    3   18 o  283.333   1.6815  803.214   9.4385  800.499   14.356  805.280   12.526  282.909   2.5372  283.758   2.2072 -0.8489990 3.362932 
1 1 1    4    3   19 o  778.178   3.7940  6055.61   59.015  6183.62   85.202  5937.56   81.821  786.071   5.4195  770.284   5.3111 15.78717 7.588071 
1 1 1    4    3   20 o  126.081   1.4398  158.722   3.5975  160.881   5.4870  157.095   4.7643  126.831   2.1631  125.331   1.9007 1.499245 2.879534 
1 1 1    4    3   21 o  537.165   2.8990  2889.24   30.852  2870.19   46.880  2903.79   40.977  535.582   4.3765  538.747   3.8030 -3.164917 5.797965 
1 1 1    4    3   22 o  334.368   1.9729  1117.00   13.020  1126.32   20.152  1110.32   17.059  335.557   3.0027  333.178   2.5600 2.378204 3.945889 
1 1 1    4    3   23 o   59.083   2.5773   34.920   3.0453   34.387   4.2879   35.464   4.3257   58.627   3.6569   59.538   3.6328 -0.9111595 5.154613 
1 1 1    4    3   24 o  353.555   2.2090  1250.32   15.619  1264.45   22.266  1236.64   21.915  355.521   3.1315  351.590   3.1165 3.931854 4.418023 
1 1 1    4    3   25 o  261.331   1.7289  680.231   8.9042  666.538   11.585  699.998   13.919  258.138   2.2439  264.524   2.6310 -6.386078 3.457899 
1 1 1    4    3   26 f   89.317   2.0166   79.602   3.5760   78.108   4.7563   81.546   5.4236   88.358   2.6915   90.277   3.0039 -1.918274 4.033261 
1 1 1    4    3   27 o  233.144   1.6431  542.796   7.5867  536.948   10.026  550.632   11.605  231.683   2.1637  234.605   2.4732 -2.921967 3.286139 
1 1 1    4    3   28 o  193.316   1.6581  373.869   6.4107  375.572   9.1094  372.198   9.0234  193.751   2.3508  192.880   2.3391 0.8715973 3.316296 
1 1 1    4    3   29 o   77.594   1.9999   60.245   3.1016   60.639   4.4729   59.879   4.3047   77.837   2.8732   77.350   2.7826 0.4869156 3.999799 
1 1 1    4    3   30 o  217.871   1.8277  472.081   7.4676  483.505   13.151  466.644   9.0722  219.777   2.9918  215.966   2.1004 3.810883 3.655478 
1 1 1    4    3   31 o   67.669   2.2246   45.846   3.0105   46.459   4.2890   45.252   4.2267   68.114   3.1484   67.224   3.1438 0.8902588 4.449261 
1 1 1    4    3   32 o   59.082   2.4939   34.958   2.9451   36.734   4.2129   33.259   4.1188   60.551   3.4788   57.613   3.5745 2.938110 4.987866 
1 1 1    4    3   33 o  254.379   1.6121  647.687   8.2015  641.216   11.603  654.148   11.594  253.108   2.2921  255.650   2.2676 -2.542053 3.224242 
1 1 1    4    3   34 o   90.787   2.0264   82.619   3.6366   82.957   4.7971   82.163   5.5764   91.017   2.6353   90.558   3.0789 0.4597931 4.052710 
1 1 1    4    3   35 o  133.962   1.6734  179.939   4.4511  182.041   5.9665  177.302   6.6842  134.855   2.2122  133.070   2.5115 1.786041 3.346860 
1 1 1    4    3   36 o  118.324   1.7847  140.773   4.1727  136.472   6.3639  144.016   5.5265  116.717   2.7262  119.930   2.3040 -3.212990 3.569424 
1 1 1    4    3   37 o  106.260   2.0518  113.173   4.3594  110.125   6.1553  116.240   6.1749  104.822   2.9361  107.699   2.8667 -2.876404 4.103505 
1 1 1    4    3   38 o   34.566   4.6427   12.383   3.1340   11.530   4.5663   13.143   4.3092   33.076   7.1071   36.057   5.9756 -2.980652 9.285380 
1 1 1    4    3   39 o  171.846   1.7625  294.821   5.9559  302.043   9.3676  289.920   7.7163  173.573   2.6984  170.118   2.2679 3.455536 3.524936 
1 1 1    4    3   40 o  138.135   1.7216  191.190   4.7559  191.449   6.7733  190.938   6.6795  138.226   2.4501  138.044   2.4193 0.1812592 3.443254 
1 1 1    4    3   41 o   93.733   2.0519   88.193   3.8458   87.303   5.4753   89.060   5.4030   93.262   2.9354   94.204   2.8677 -0.9417114 4.103702 
1 1 1    4    3   42 o   88.698   2.3556   78.736   4.1406   81.719   6.3465   76.525   5.4635   90.126   3.5209   87.270   3.1302 2.855865 4.711190 
1 1 1    4    3   43 o  109.241   1.9203  119.829   4.1949  121.326   5.9066  118.305   5.9587  109.934   2.6864  108.548   2.7447 1.386543 3.840623 
1 1 1    4    3   44 o   21.598   5.7701   3.2421   3.4579   1.3354   4.5688   5.7991   5.2908   18.552   7.6394   24.645   8.6497 -6.092379 11.54025 
1 1 1    4    3   45 o   26.902   5.4037   7.7871   3.1537   10.304   4.4161   5.1676   4.5052   30.797   7.2764   23.008   7.9907 7.788868 10.80731 
1 1 1    4    3   46 o   32.823   5.3787   11.156   3.4456   16.179   5.5698   8.0426   4.3855   38.531   7.4951   27.115   7.7164 11.41614 10.75733 
1 1 1    4    3   47 o   32.013   5.0000   11.283   3.1154   12.456   4.5545   10.252   4.2708   33.623   7.0036   30.403   7.1380 3.220301 10.00004 
1 1 1    4    3   48 o   31.412   5.2953   11.215   3.2908   9.7081   4.7748   12.578   4.5416   29.181   7.9620   33.642   6.9833 -4.461254 10.59050 
1 1 1    4    3   49 f   52.623   3.4630   28.762   3.6025   29.318   5.5484   28.357   4.7367   52.909   5.2433   52.337   4.5252 0.5718727 6.926034 
1 1 1    4    3   50 o   43.183   3.9865   19.242   3.3333   22.985   5.6171   17.207   4.1412   46.061   6.0974   40.306   5.1373 5.755001 7.973099 
1 1 1    4    3   51 o   18.265   5.6963   0.2621   4.0501   0.6226   5.3800  -0.2094   6.1529   18.078   7.8908   18.453   8.2174 -0.3755016 11.39254 
1 1 1    4    3   52 o   38.096   5.6795   16.904   4.2990   10.808   5.5716   25.873   6.7582   28.944   8.8248   47.247   7.1520 -18.30299 11.35905 
1 1 1    4    3   53 o   25.993   7.2231   8.8004   5.3700   8.8002   6.6461   8.8010   9.1140   25.889   9.6231   26.096   10.774 -0.2068634 14.44616 
1 1 1    4    3   54 o   23.158   6.9613   4.6684   5.4297   1.8251   6.7410   9.9209   9.1622   19.711   8.7078   26.604   10.863 -6.892441 13.92269 
1 1 1    4    4    0 o  233.778   1.7780  546.506   8.3087  536.937   11.585  556.640   11.923  231.671   2.5010  235.884   2.5279 0.000000 0.000000 
1 1 1    4    4    1 o  113.666   1.1281  124.546   2.2748  119.482   2.6363  139.311   4.5013  109.306   1.2059  118.026   1.9069 -8.719658 2.256227 
1 1 1    4    4    2 o  608.480   3.2075  3685.86   38.396  3803.20   60.406  3606.31   49.736  616.544   4.8988  600.417   4.1418 16.12769 6.415026 
1 1 1    4    4    3 o  459.305   2.8648   0.0000   0.0000  ?   ?   2109.99   26.316  ?   ?   459.305   2.8648      ?      ? 
1 1 1    4    4    4 o  111.633   1.0250  123.843   2.2122  127.648   3.6539  121.641   2.7795  112.978   1.6171  110.289   1.2601 2.689217 2.050078 
1 1 1    4    4    5 o  120.996   1.1338  145.555   2.5385  148.659   4.5811  144.179   3.0495  121.920   1.8787  120.072   1.2699 1.847977 2.267631 
1 1 1    4    4    6 o  390.485   2.1147  1526.39   16.362  1533.84   21.741  1516.65   24.848  391.593   2.7760  389.377   3.1908 2.215790 4.229302 
1 1 1    4    4    7 o  164.290   1.0253  269.928   3.3687  270.988   4.7846  268.885   4.7438  164.610   1.4533  163.971   1.4465 0.6397247 2.050519 
1 1 1    4    4    8 o  307.890   1.5901  948.111   9.7912  941.018   13.772  955.360   13.923  306.726   2.2450  309.055   2.2525 -2.328369 3.180224 
1 1 1    4    4    9 o  221.738   1.2365  491.729   5.4834  487.784   7.7282  495.728   7.7815  220.842   1.7497  222.633   1.7476 -1.791077 2.472976 
1 1 1    4    4   10 o  298.940   1.5609  893.780   9.3312  900.308   13.301  887.454   13.094  300.014   2.2168  297.865   2.1980 2.148651 3.121713 
1 1 1    4    4   11 o  151.978   1.1342  230.347   3.3824  234.357   5.3478  227.674   4.3667  153.076   1.7468  150.881   1.4471 2.194839 2.268328 
1 1 1    4    4   12 f  243.178   1.3425  591.435   6.5291  587.845   9.2021  595.075   9.2654  242.435   1.8979  243.921   1.8993 -1.486267 2.684969 
1 1 1    4    4   13 o   63.984   1.2519   40.993   1.5946   36.029   2.2313   46.174   2.2797   60.020   1.8588   67.948   1.6775 -7.927704 2.503824 
1 1 1    4    4   14 o  255.403   1.6396  651.986   8.3713  666.637   12.060  638.363   11.629  258.170   2.3357  252.636   2.3016 5.533539 3.279147 
1 1 1    4    4   15 o   67.114   1.4211   45.007   1.8974   44.660   2.5506   45.437   2.8391   66.825   1.9084   67.403   2.1061 -0.5776825 2.842108 
1 1 1    4    4   16 o  132.676   1.1758  176.476   3.1051  180.990   4.2226  171.161   4.5818  134.528   1.5694  130.823   1.7512 3.705124 2.351515 
1 1 1    4    4   17 o  107.468   1.2853  115.121   2.7418  112.522   3.6415  118.523   4.1663  106.072   1.7165  108.863   1.9136 -2.790817 2.570630 
1 1 1    4    4   18 o  243.986   1.5290  594.379   7.3733  601.709   11.362  589.046   9.6910  245.282   2.3161  242.691   1.9966 2.590729 3.057912 
1 1 1    4    4   19 o  420.833   2.4746  1771.47   20.827  1778.39   29.642  1764.72   29.269  421.645   3.5151  420.022   3.4842 1.622437 4.949292 
1 1 1    4    4   20 o  227.483   1.4103  517.541   6.4162  516.145   9.0736  518.936   9.0741  227.176   1.9971  227.789   1.9918 -0.6135101 2.820528 
1 1 1    4    4   21 o  202.288   1.3942  408.783   5.6365  421.469   8.1629  397.222   7.7925  205.284   1.9882  199.292   1.9550 5.992081 2.788379 
1 1 1    4    4   22 o  170.366   1.5232  289.765   5.1147  293.355   7.9612  287.242   6.6744  171.261   2.3243  169.471   1.9692 1.789383 3.046309 
1 1 1    4    4   23 o  351.128   2.0495  1234.02   14.248  1227.87   21.718  1238.67   18.878  350.352   3.0994  351.904   2.6823 -1.552002 4.098923 
1 1 1    4    4   24 o  397.416   2.4109  1580.10   19.162  1588.78   27.233  1571.59   26.967  398.497   3.4170  396.335   3.4021 2.161743 4.821833 
1 1 1    4    4   25 o  150.458   1.6015  226.285   4.7632  225.419   6.2707  227.467   7.3235  150.121   2.0885  150.795   2.4283 -0.6738129 3.202908 
1 1 1    4    4   26 o  430.497   2.7360  1863.47   22.379  1882.38   27.702  1827.96   37.971  433.721   3.1935  427.274   4.4435 6.446777 5.471992 
1 1 1    4    4   27 o  355.218   2.0806  1264.51   14.675  1279.32   19.675  1245.93   22.034  357.580   2.7511  352.855   3.1222 4.725098 4.161291 
1 1 1    4    4   28 o  259.716   1.7165  673.794   8.8115  681.843   13.575  667.935   11.583  261.044   2.6002  258.388   2.2414 2.656586 3.432922 
1 1 1    4    4   29 f  179.333   1.4426  321.820   5.1725  312.178   7.3152  331.460   7.3148  176.645   2.0706  182.021   2.0093 -5.375809 2.885264 
1 1 1    4    4   30 o  241.434   1.6857  583.136   8.0189  584.136   12.465  582.430   10.474  241.597   2.5798  241.271   2.1706 0.3264008 3.371414 
1 1 1    4    4   31 o  119.867   1.5565  143.793   3.7309  142.785   5.3078  144.777   5.2454  119.451   2.2218  120.283   2.1804 -0.8322220 3.112962 
1 1 1    4    4   32 o  167.805   1.5867  283.227   5.2520  272.776   8.0451  290.988   6.9331  165.082   2.4367  170.528   2.0328 -5.446030 3.173304 
1 1 1    4    4   33 o   68.119   2.3802   46.307   3.2211   48.062   4.8813   44.952   4.2871   69.251   3.5243   66.986   3.2000 2.265007 4.760334 
1 1 1    4    4   34 o   36.572   4.2823   13.382   3.0393   11.783   3.9567   15.684   4.7467   33.685   6.0971   39.459   6.0147 -5.774895 8.564562 
1 1 1    4    4   35 o   72.066   2.5864   53.242   3.5526   56.306   4.4739   48.010   5.8450   74.969   2.9838   69.163   4.2256 5.806381 5.172873 
1 1 1    4    4   36 o   48.390   3.1184   23.456   3.0058   26.591   4.3732   20.649   4.1382   51.453   4.2496   45.327   4.5649 6.126492 6.236766 
1 1 1    4    4   37 o   18.089   5.0531   0.9111   2.9124   4.1062   4.1781  -2.1090   4.0619   21.614   7.6764   14.564   6.5735 7.050527 10.10629 
1 1 1    4    4   38 o   78.374   2.2474   61.649   3.5202   58.986   4.9798   64.308   4.9770   76.677   3.2473   80.072   3.1078 -3.395798 4.494779 
1 1 1    4    4   39 f  121.430   1.9016  148.890   4.5302  142.046   7.0453  153.714   5.9152  119.002   2.9602  123.859   2.3879 -4.857109 3.803229 
1 1 1    4    4   40 o  103.401   1.9498  107.255   4.0300  105.098   5.7576  109.328   5.6426  102.375   2.8120  104.426   2.7017 -2.051170 3.899564 
1 1 1    4    4   41 o  165.544   1.8806  274.927   6.2255  269.796   8.8206  280.019   8.7878  163.999   2.6892  167.088   2.6297 -3.089401 3.761287 
1 1 1    4    4   42 o   59.799   3.3339   37.044   3.8775   41.432   5.1333   31.213   5.9169   64.116   4.0032   55.482   5.3323 8.634022 6.667711 
1 1 1    4    4   43 o   19.839   5.5901   1.2833   3.6325   4.8658   4.8958  -3.1042   5.4181   23.222   8.3034   16.455   7.4869 6.766819 11.18029 
1 1 1    4    4   44 o   40.263   4.4872   16.659   3.5906   16.532   4.8099   16.819   5.3964   40.151   5.9898   40.375   6.6829 -0.2240334 8.974344 
1 1 1    4    4   45 o   15.218   5.0213  -4.7560   3.7952  -5.6761   5.3117  -3.7963   5.4246   14.576   6.8792   15.860   7.3165 -1.284031 10.04264 
1 1 1    4    4   46 o   42.969   3.8553   19.008   3.3094   20.193   4.8095   17.942   4.5608   44.242   5.4354   41.696   5.4691 2.546162 7.710690 
1 1 1    4    4   47 o   14.361   4.7481  -3.8651   3.3204  -3.8602   5.2333  -3.8685   4.2958   15.262   7.0959   13.460   6.3106 1.801730 9.496119 
1 1 1    4    4   48 o   52.103   3.2945   27.903   3.4177   31.819   5.0632   24.625   4.6323   55.473   4.5636   48.733   4.7527 6.739765 6.589018 
1 1 1    4    4   49 f   56.557   3.6014   32.462   3.8626   36.626   6.7705   30.452   4.7030   58.823   5.7550   54.291   4.3313 4.532089 7.202756 
1 1 1    4    4   50 o   20.954   5.7394   4.0768   3.4038   3.7896   5.2559   4.2843   4.4671   21.013   8.3610   20.895   7.8650 0.1181908 11.47882 
1 1 1    4    4   51 o   36.083   6.9703   16.190   4.7044   15.552   5.4119   18.162   9.5168   36.307   7.6883   35.858   11.629 0.4483604 13.94060 
1 1 1    4    4   52 o   23.743   6.5805   6.5868   4.5675   8.1147   5.2761   2.0172   9.1246   25.422   8.6596   22.064   9.9109 3.357964 13.16108 
1 1 1    4    4   53 o   31.258   6.7824   8.5442   5.2308   0.0703   6.2618   28.111   9.5152   18.191   8.1886   44.326   10.814 -26.13503 13.56470 
1 1 1    4    4   54 o   28.507   7.5736   11.084   6.4447   19.251   9.2349   3.3314   8.9981   34.820   11.457   22.194   9.9086 12.62625 15.14710 
1 1 1    4    5    0 o  576.990   4.8582  3338.99   53.109  3311.57   90.837  3353.24   65.463  575.097   7.9009  578.884   5.6554 0.000000 0.000000 
1 1 1    4    5    1 o  134.526   1.0159  180.952   2.7331  183.059   3.8987  178.916   3.8326  135.296   1.4408  133.756   1.4327 1.539581 2.031864 
1 1 1    4    5    2 o  255.310   1.6204  652.841   7.8937  648.811   13.319  655.022   9.8003  254.697   2.6147  255.923   1.9147 -1.225891 3.240811 
1 1 1    4    5    3 o   62.740   1.1698   0.0000   0.0000  ?   ?    39.364   1.4679  ?   ?    62.740   1.1698      ?      ? 
1 1 1    4    5    4 o  311.021   1.6607  962.768   9.8957  983.827   16.661  951.291   12.300  313.629   2.6562  308.413   1.9941 5.216095 3.321432 
1 1 1    4    5    5 o  476.363   2.3516  2270.02   22.404  2265.89   31.636  2274.18   31.732  475.928   3.3237  476.798   3.3276 -0.8699036 4.703157 
1 1 1    4    5    6 f  382.041   2.0778  1457.50   15.677  1444.31   20.557  1475.83   24.233  379.988   2.7050  384.094   3.1546 -4.105713 4.155550 
1 1 1    4    5    7 o  326.065   1.6686  1063.28   10.880  1073.03   15.532  1053.88   15.246  327.533   2.3711  324.597   2.3484 2.935730 3.337239 
1 1 1    4    5    8 o  323.821   1.8047  1050.59   11.583  1061.77   15.427  1036.15   17.537  325.805   2.3676  321.836   2.7245 3.968689 3.609465 
1 1 1    4    5    9 o  291.008   1.5212  847.040   8.8537  848.628   12.561  845.473   12.481  291.279   2.1562  290.737   2.1465 0.5415955 3.042482 
1 1 1    4    5   10 o  350.005   1.7846  1225.37   12.492  1230.99   17.776  1219.88   17.559  350.798   2.5336  349.211   2.5140 1.586151 3.569242 
1 1 1    4    5   11 o  111.172   0.9850  123.610   2.1895  123.349   3.1339  123.860   3.0603  111.057   1.4109  111.287   1.3750 -0.2300262 1.970080 
1 1 1    4    5   12 o  193.381   1.2786  375.846   4.8973  359.674   7.3700  388.633   6.5533  189.635   1.9432  197.126   1.6622 -7.490967 2.557153 
1 1 1    4    5   13 o  219.388   1.2661  481.252   5.5545  473.754   7.7818  489.039   7.9308  217.646   1.7877  221.129   1.7932 -3.483231 2.532127 
1 1 1    4    5   14 o  269.933   1.5885  728.528   8.4744  730.212   13.033  727.295   11.154  270.200   2.4117  269.666   2.0682 0.5337219 3.177064 
1 1 1    4    5   15 o  109.442   1.3810  118.601   2.8147  116.595   3.3936  123.023   5.0383  107.976   1.5715  110.908   2.2714 -2.932434 2.762016 
1 1 1    4    5   16 o  152.574   1.3576  232.922   3.9691  233.204   4.9507  232.415   6.6407  152.705   1.6210  152.442   2.1781 0.2627258 2.715107 
1 1 1    4    5   17 o  383.686   1.9719  1471.57   15.126  1443.22   21.033  1501.93   21.769  379.862   2.7685  387.510   2.8089 -7.648041 3.943893 
1 1 1    4    5   18 o  272.840   1.8536  741.217   9.5300  754.420   16.600  734.725   11.639  274.636   3.0222  271.043   2.1471 3.593506 3.707247 
1 1 1    4    5   19 o  165.640   1.2651  274.181   4.1892  266.935   5.8253  281.943   6.0289  163.375   1.7828  167.905   1.7953 -4.529922 2.530131 
1 1 1    4    5   20 o  800.159   4.2098  6416.03   66.811  6464.87   89.118  6353.35  100.957  803.693   5.5443  796.625   6.3366 7.068115 8.419687 
1 1 1    4    5   21 o  417.494   2.1537  1743.25   17.981  1724.56   25.202  1762.62   25.662  415.216   3.0348  419.772   3.0567 -4.555939 4.307383 
1 1 1    4    5   22 o  558.529   2.7895  3121.02   31.160  3102.83   43.859  3139.55   44.277  556.888   3.9379  560.172   3.9521 -3.283997 5.579083 
1 1 1    4    5   23 o  264.467   1.8602  699.568   9.8373  701.037   14.062  698.159   13.767  264.738   2.6558  264.196   2.6055 0.5427856 3.720418 
1 1 1    4    5   24 o   90.206   2.0383   82.548   3.6245   71.967   5.3678   91.416   4.9139   84.814   3.1645   95.597   2.5701 -10.78359 4.076678 
1 1 1    4    5   25 o  195.690   1.5918  381.950   6.1142  377.382   7.8978  388.783   9.6594  194.240   2.0330  197.141   2.4499 -2.901382 3.183550 
1 1 1    4    5   26 o   60.980   3.0477   38.830   3.4900   42.721   4.3863   32.115   5.7616   65.337   3.3567   56.622   5.0878 8.715290 6.095328 
1 1 1    4    5   27 o  347.099   2.0454  1204.99   14.038  1208.95   21.552  1202.08   18.500  347.577   3.1004  346.621   2.6686 0.9566040 4.090714 
1 1 1    4    5   28 o   85.479   1.9919   73.428   3.3451   71.418   5.2083   74.840   4.3643   84.472   3.0828   86.485   2.5232 -2.012436 3.983740 
1 1 1    4    5   29 o   81.269   2.0723   66.580   3.3099   63.406   5.1164   68.865   4.3404   79.583   3.2145   82.954   2.6162 -3.370720 4.144531 
1 1 1    4    5   30 o  105.234   1.6280  110.983   3.4198  103.457   4.8514  118.417   4.8213  101.680   2.3856  108.789   2.2159 -7.108635 3.255984 
1 1 1    4    5   31 o   73.138   2.0377   53.510   2.9767   54.411   4.3374   52.709   4.0927   73.717   2.9419   72.559   2.8202 1.158310 4.075364 
1 1 1    4    5   32 o  112.361   1.6119  126.390   3.6202  125.206   5.1973  127.505   5.0454  111.848   2.3234  112.874   2.2350 -1.025749 3.223875 
1 1 1    4    5   33 o  137.295   1.6201  189.150   4.3819  185.902   6.7822  191.477   5.7409  136.269   2.4885  138.321   2.0752 -2.051895 3.240258 
1 1 1    4    5   34 o  280.474   1.7001  787.571   9.5368  782.496   13.475  792.665   13.499  279.568   2.4100  281.380   2.3987 -1.812164 3.400272 
1 1 1    4    5   35 o   89.523   2.3795   81.326   3.9535   83.074   4.7996   77.638   6.9723   91.079   2.6349   87.968   3.9630 3.110680 4.758955 
1 1 1    4    5   36 o  190.925   1.6514  364.913   6.2471  364.256   8.2853  365.778   9.5104  190.744   2.1718  191.107   2.4882 -0.3633423 3.302762 
1 1 1    4    5   37 o  119.535   1.6977  143.115   4.0559  136.044   5.7034  150.349   5.7690  116.544   2.4469  122.526   2.3542 -5.981415 3.395489 
1 1 1    4    5   38 o  109.918   1.9057  120.414   4.1398  125.429   6.4206  116.846   5.4158  111.849   2.8702  107.988   2.5076 3.861549 3.811323 
1 1 1    4    5   39 f   56.401   3.2063   31.313   3.5757   37.920   5.5581   26.648   4.6706   61.363   4.5288   51.440   4.5399 9.923840 6.412549 
1 1 1    4    5   40 o   37.104   4.5317   14.160   3.2907   15.137   4.7601   13.265   4.5544   38.633   6.1606   35.576   6.6476 3.057251 9.063372 
1 1 1    4    5   41 o   23.845   5.5768   4.2993   3.4705   9.7728   5.1606  -0.2201   4.6893   30.314   8.2802   17.376   7.4728 12.93802 11.15363 
1 1 1    4    5   42 o   65.461   2.7239   43.149   3.5630   40.693   4.9847   45.714   5.0948   63.549   3.9219   67.374   3.7810 -3.824253 5.447699 
1 1 1    4    5   43 o   85.900   2.3793   74.123   4.0639   73.060   5.4435   75.461   6.1083   85.233   3.1933   86.568   3.5280 -1.334801 4.758609 
1 1 1    4    5   44 o   21.366   5.7182   3.5100   3.4332   5.1038   4.5928   1.4916   5.1684   23.101   8.0637   19.631   8.1098 3.470158 11.43645 
1 1 1    4    5   45 o   42.205   4.1293   18.740   3.3215   23.461   4.7529   14.235   4.6436   47.904   4.9608   36.505   6.6025 11.39938 8.258504 
1 1 1    4    5   46 o   21.631   5.4745   4.1101   3.0357   6.2446   4.6104   2.4765   4.0334   24.461   8.0949   18.802   7.3725 5.658451 10.94903 
1 1 1    4    5   47 o   48.546   3.3243   24.316   3.2234   23.007   4.5719   25.609   4.5453   47.202   4.8429   49.890   4.5553 -2.688442 6.648641 
1 1 1    4    5   48 o   17.913   5.3025   1.2509   3.1804   1.8509   4.6957   0.7423   4.3229   18.756   7.7376   17.071   7.2522 1.685055 10.60497 
1 1 1    4    5   49 o   35.708   4.9741   14.068   3.3945   15.756   5.2522   12.857   4.4484   37.439   7.2738   33.976   6.7865 3.463249 9.948136 
1 1 1    4    5   50 o   36.281   5.2937   15.153   3.7809   12.376   5.3327   17.959   5.3613   32.172   8.2491   40.391   6.6369 -8.218960 10.58750 
1 1 1    4    5   51 o   30.184   6.4332   12.700   4.6296   15.650   5.3450   3.8399   9.2633   36.458   7.5818   23.910   10.395 12.54859 12.86633 
1 1 1    4    5   52 o   32.329   7.0540   11.655   4.7645   7.1967   5.5899   23.495   9.1102   24.245   8.8522   40.412   10.985 -16.16781 14.10795 
1 1 1    4    5   53 o   26.225   6.7494   8.7626   5.4275   14.497   6.8408  -0.9802   8.9164   32.321   9.7633   20.129   9.3217 12.19199 13.49876 
1 1 1    4    5   54 o   26.948   7.7316   10.303   6.6517   6.5929   9.3606   14.088   9.4538   24.208   10.486   29.688   11.365 -5.480429 15.46323 
1 1 1    4    6    0 o   74.083   1.2460   54.851   1.8416   52.190   2.5322   57.840   2.6832   72.177   1.7565   75.989   1.7676 0.000000 0.000000 
1 1 1    4    6    1 o  199.373   1.2252  395.423   4.7945  408.273   7.6004  386.930   6.1791  202.048   1.8808  196.699   1.5707 5.349289 2.450452 
1 1 1    4    6    2 o  200.067   1.1218  400.285   4.4888  401.954   6.3703  398.640   6.3261  200.481   1.5888  199.653   1.5843 0.8281555 2.243675 
1 1 1    4    6    3 o  636.404   3.6834  4025.55   41.959  4115.96   80.158  3991.42   49.244  641.177   6.2509  631.631   3.8982 9.545654 7.366778 
1 1 1    4    6    4 o  286.403   1.5501  818.441   8.5209  827.341   14.251  813.489   10.630  287.606   2.4775  285.201   1.8637 2.405029 3.100233 
1 1 1    4    6    5 o  101.267   0.8774  102.487   1.7764  100.178   2.4700  104.961   2.5568  100.086   1.2339  102.448   1.2478 -2.361404 1.754899 
1 1 1    4    6    6 o  263.380   1.7515  688.212   8.5196  679.335   10.210  708.558   15.458  260.620   1.9589  266.141   2.9041 -5.520935 3.502995 
1 1 1    4    6    7 o  219.688   1.2220  482.681   5.3689  480.370   7.5660  485.025   7.6199  219.158   1.7261  220.218   1.7301 -1.059265 2.443922 
1 1 1    4    6    8 f  450.720   2.2370  2032.19   20.164  2013.09   28.275  2051.96   28.763  448.566   3.1517  452.874   3.1756 -4.307648 4.474092 
1 1 1    4    6    9 o  229.890   1.2722  528.588   5.8492  527.673   8.2932  529.494   8.2511  229.692   1.8053  230.089   1.7930 -0.3961792 2.544399 
1 1 1    4    6   10 o  426.535   2.1331  1820.12   18.197  1812.65   25.676  1827.67   25.792  425.655   3.0161  427.414   3.0172 -1.759216 4.266176 
1 1 1    4    6   11 o   97.965   0.9942   95.698   1.9443  100.564   2.8576   91.504   2.6531  100.277   1.4248   95.653   1.3869 4.623444 1.988343 
1 1 1    4    6   12 o  702.843   3.4261  4944.19   48.158  4973.83   68.536  4915.28   67.683  704.921   4.8613  700.764   4.8292 4.157349 6.852252 
1 1 1    4    6   13 o   98.000   1.2149   97.033   2.3131   91.730   3.6893  100.468   2.9691   95.770   1.9261  100.230   1.4811 -4.460297 2.429757 
1 1 1    4    6   14 o  302.618   1.7371  915.179   10.387  920.821   16.000  911.068   13.656  303.419   2.6365  301.816   2.2624 1.602814 3.474134 
1 1 1    4    6   15 o  168.620   1.3618  286.020   4.4240  290.719   5.5792  278.062   7.2608  170.499   1.6362  166.741   2.1773 3.757355 2.723516 
1 1 1    4    6   16 o  463.988   2.8596  2158.63   25.067  2168.77   30.799  2138.74   43.146  465.637   3.3071  462.339   4.6660 3.298248 5.719167 
1 1 1    4    6   17 o  386.063   1.9857  1490.39   15.330  1471.04   21.458  1510.56   21.909  383.505   2.7976  388.621   2.8188 -5.116333 3.971445 
1 1 1    4    6   18 o  481.045   2.9376  2323.36   26.833  2288.38   45.638  2341.84   33.172  478.235   4.7715  483.855   3.4279 -5.619629 5.875186 
1 1 1    4    6   19 o   68.515   1.7664   46.997   2.4181   48.411   3.3792   45.514   3.4617   69.573   2.4286   67.458   2.5658 2.114418 3.532877 
1 1 1    4    6   20 o  727.025   3.5608  5289.35   51.773  5318.67   73.652  5260.70   72.793  729.015   5.0515  725.035   5.0200 3.980042 7.121621 
1 1 1    4    6   21 o  208.545   1.5290  435.105   6.3193  435.934   8.3945  434.021   9.5998  208.776   2.0104  208.314   2.3042 0.4628143 3.057938 
1 1 1    4    6   22 o  161.478   1.5120  260.455   4.8500  257.962   6.4776  263.635   7.3166  160.601   2.0167  162.355   2.2533 -1.753479 3.023937 
1 1 1    4    6   23 o  213.908   1.4689  457.603   6.2835  459.656   8.9659  455.622   8.8086  214.379   2.0911  213.436   2.0635 0.9423218 2.937839 
1 1 1    4    6   24 o  195.630   1.4555  382.746   5.6939  373.069   8.0086  392.638   8.0971  193.129   2.0734  198.130   2.0434 -5.001068 2.911049 
1 1 1    4    6   25 o  216.033   1.5973  466.390   6.8289  469.988   10.461  463.717   9.0146  216.754   2.4131  215.312   2.0934 1.441406 3.194597 
1 1 1    4    6   26 o  351.834   3.1379  1238.69   22.080  1238.69   22.080  ?   ?   351.834   3.1379  ?   ?       ?      ? 
1 1 1    4    6   27 o  219.186   1.4968  480.543   6.5591  482.224   9.4075  478.952   9.1497  219.558   2.1424  218.814   2.0908 0.7443542 2.993501 
1 1 1    4    6   28 o  243.422   1.6776  593.826   8.0623  586.754   12.401  599.005   10.611  242.153   2.5605  244.690   2.1683 -2.536850 3.355241 
1 1 1    4    6   29 o  123.300   1.5252  151.890   3.7537  155.398   5.5102  148.853   5.1275  124.625   2.2107  121.976   2.1018 2.649490 3.050398 
1 1 1    4    6   30 o  121.811   1.4979  148.354   3.6466  151.033   5.2784  145.908   5.0437  122.861   2.1481  120.761   2.0883 2.100807 2.995890 
1 1 1    4    6   31 o  120.307   1.5414  144.992   3.7051  139.483   5.2888  150.302   5.1920  118.058   2.2399  122.556   2.1182 -4.498161 3.082868 
1 1 1    4    6   32 o  187.215   1.4536  350.830   5.4400  347.138   7.7918  354.341   7.5986  186.251   2.0917  188.178   2.0190 -1.927063 2.907174 
1 1 1    4    6   33 o   26.725   5.3148   7.0434   2.9300   9.5100   4.7038   5.4795   3.7454   30.100   7.7648   23.349   7.2592 6.750780 10.62959 
1 1 1    4    6   34 o   20.310   5.0834   2.9710   2.7860   0.0902   3.8800   6.0372   4.0030   16.207   6.8774   24.412   7.4876 -8.205505 10.16676 
1 1 1    4    6   35 o  120.639   1.7427  146.479   4.1816  155.718   5.7448  136.068   6.0984  124.716   2.3032  116.562   2.6159 8.153450 3.485335 
1 1 1    4    6   36 o  100.002   1.9336  100.007   3.8459   98.490   5.1568  101.909   5.7731   99.158   2.6003  100.846   2.8623 -1.688431 3.867111 
1 1 1    4    6   37 o   94.060   1.9454   88.677   3.6575   84.846   5.1582   92.551   5.1870   92.012   2.8030   96.107   2.6985 -4.094780 3.890879 
1 1 1    4    6   38 o  123.632   1.8400  153.666   4.4862  150.208   6.9062  156.190   5.9007  122.401   2.8211  124.863   2.3629 -2.461586 3.679924 
1 1 1    4    6   39 o  191.305   1.5955  366.483   6.0988  369.119   8.8342  364.082   8.4299  191.955   2.3011  190.654   2.2108 1.301300 3.191035 
1 1 1    4    6   40 o   46.035   3.6596   21.427   3.3671   21.271   4.8424   21.573   4.6850   45.863   5.2792   46.208   5.0695 -0.3444824 7.319138 
1 1 1    4    6   41 o   68.401   2.8252   47.089   3.7807   47.255   6.0091   46.981   4.8641   68.451   4.3894   68.352   3.5581 0.9948730E-01 5.650386 
1 1 1    4    6   42 o   47.410   4.0528   22.083   3.7614   26.668   6.1382   19.326   4.7598   51.182   5.9964   43.637   5.4538 7.544796 8.105630 
1 1 1    4    6   43 o   95.989   2.2160   91.887   4.2353   84.401   5.6741  101.305   6.3646   91.618   3.0966  100.361   3.1708 -8.743073 4.432065 
1 1 1    4    6   44 o   25.414   8.1360   6.7200   4.6694   6.7200   4.6694  ?   ?    25.414   8.1360  ?   ?       ?      ? 
1 1 1    4    6   45 o   21.005   5.6591   2.4174   3.4103  -0.3410   4.3995   6.5702   5.3982   16.506   7.1699   25.504   8.7574 -8.997728 11.31814 
1 1 1    4    6   46 o   26.755   6.1609   7.2449   3.6111   9.3789   6.2736   6.1875   4.4160   29.248   9.4374   24.262   7.9224 4.986216 12.32187 
1 1 1    4    6   47 o   22.661   5.5063   4.9571   3.1445   7.5709   4.5177   2.5009   4.3795   26.157   7.9408   19.166   7.6302 6.991409 11.01250 
1 1 1    4    6   48 o   18.934   5.5107   1.9662   3.3244   1.5781   5.2476   2.2264   4.2966   19.259   8.0765   18.610   7.4994 0.6494694 11.02138 
1 1 1    4    6   49 o   41.195   4.1529   17.476   3.3636   22.281   5.3411   14.317   4.3301   45.747   5.8377   36.644   5.9083 9.102928 8.305824 
1 1 1    4    6   50 o   53.409   4.2109   30.860   4.3662   30.810   7.0389   30.891   5.5664   52.871   6.6567   53.948   5.1591 -1.077351 8.421857 
1 1 1    4    6   51 o   25.805   6.4494   7.9425   4.1199   7.1787   5.3875   9.0182   6.3938   24.664   8.7212   26.946   9.5036 -2.282480 12.89874 
1 1 1    4    6   52 o   16.671   5.5348  -3.2717   4.6028  -1.0858   5.5479  -8.0993   8.2448   16.659   7.5785   16.683   8.0685 -0.2402687E-01 11.06951 
1 1 1    4    6   53 o   27.388   7.8708   10.625   6.7992   8.5976   9.7237   12.565   9.5108   25.933   10.940   28.844   11.319 -2.911270 15.74168 
1 1 1    4    6   54 o   24.722   7.4518   7.4489   6.6398   3.7985   9.5563   10.856   9.2324   22.509   10.125   26.934   10.936 -4.425821 14.90362 
1 1 1    4    7    0 o  375.547   2.6616  1410.82   19.984  1427.43   28.558  1394.88   27.973  377.712   3.7813  373.382   3.7468 0.000000 0.000000 
1 1 1    4    7    1 o  307.749   1.5763  946.461   9.6957  968.332   14.018  926.401   13.425  311.154   2.2526  304.344   2.2056 6.810211 3.152544 
1 1 1    4    7    2 o  264.871   1.3922  701.654   7.3748  703.300   10.455  700.023   10.405  265.180   1.9712  264.562   1.9664 0.6184998 2.784321 
1 1 1    4    7    3 o  136.495   1.1031  186.709   2.7389  185.405   5.0582  187.250   3.2579  136.155   1.8575  136.836   1.1904 -0.6811371 2.206243 
1 1 1    4    7    4 o  467.273   2.8419  2176.30   24.960  2209.78   43.668  2160.05   30.418  469.882   4.6467  464.664   3.2731 5.217377 5.683750 
1 1 1    4    7    5 o  209.125   1.2302  438.887   4.9287  432.139   8.2231  442.671   6.1573  207.862   1.9780  210.388   1.4633 -2.525711 2.460458 
1 1 1    4    7    6 f  276.288   1.4520  763.331   8.0225  754.122   11.229  772.932   11.465  274.586   2.0448  277.989   2.0622 -3.402740 2.904099 
1 1 1    4    7    7 o  159.879   1.1233  256.603   3.5289  250.372   5.4977  260.970   4.6022  158.220   1.7374  161.538   1.4245 -3.318039 2.246678 
1 1 1    4    7    8 o  116.863   0.9136  136.501   2.1340  138.765   3.0812  134.414   2.9586  117.794   1.3079  115.933   1.2760 1.861038 1.827196 
1 1 1    4    7    9 f  281.505   1.4875  792.629   8.3746  790.963   11.840  794.297   11.847  281.209   2.1052  281.801   2.1020 -0.5921326 2.974939 
1 1 1    4    7   10 o  309.021   1.6093  955.104   9.9454  947.278   13.987  963.108   14.144  307.741   2.2725  310.301   2.2791 -2.560486 3.218502 
1 1 1    4    7   11 o  282.223   1.5035  796.071   8.4829  777.246   11.787  816.296   12.217  278.765   2.1142  285.681   2.1383 -6.916321 3.007029 
1 1 1    4    7   12 o  190.998   1.1671  364.836   4.4581  360.892   6.2947  368.805   6.3147  189.962   1.6568  192.034   1.6442 -2.071381 2.334178 
1 1 1    4    7   13 o  600.898   3.1889  3614.81   37.945  3600.77   57.815  3625.43   50.294  599.845   4.8191  601.950   4.1776 -2.105042 6.377779 
1 1 1    4    7   14 o  195.185   1.4058  381.327   5.4763  375.860   7.9770  386.200   7.5316  193.859   2.0574  196.510   1.9163 -2.650131 2.811637 
1 1 1    4    7   15 o  305.696   1.7580  932.407   10.626  920.158   13.965  949.249   16.375  303.320   2.3020  308.071   2.6577 -4.750427 3.516008 
1 1 1    4    7   16 o  303.673   2.0224  922.505   11.534  922.788   14.073  921.925   20.133  303.754   2.3165  303.591   3.3157 0.1630859 4.044789 
1 1 1    4    7   17 o  405.623   2.2381  1646.78   17.982  1637.89   27.358  1653.54   23.861  404.652   3.3804  406.595   2.9342 -1.943390 4.476247 
1 1 1    4    7   18 o  171.772   1.3366  294.470   4.5390  299.078   6.9931  291.116   5.9667  172.930   2.0220  170.615   1.7486 2.314987 2.673163 
1 1 1    4    7   19 o  187.790   1.3996  351.552   5.2066  344.736   6.8734  360.728   7.9753  185.662   1.8511  189.917   2.0997 -4.255096 2.799117 
1 1 1    4    7   20 o   36.002   3.5652   12.975   2.5549   14.694   3.6686   11.356   3.5602   38.319   4.7870   33.684   5.2847 4.634808 7.130448 
1 1 1    4    7   21 o  261.243   1.5589  682.388   8.1415  689.295   11.708  675.921   11.329  262.523   2.2299  259.964   2.1789 2.558197 3.117744 
1 1 1    4    7   22 o   60.162   2.4873   36.190   2.9919   37.324   4.2872   35.113   4.1775   61.081   3.5094   59.244   3.5257 1.837132 4.974557 
1 1 1    4    7   23 o  157.271   1.5457  246.005   4.7852  255.008   7.5210  239.882   6.2027  159.672   2.3551  154.869   2.0026 4.803177 3.091414 
1 1 1    4    7   24 o  298.843   1.9741  893.666   11.795  883.054   16.833  903.904   16.532  297.098   2.8328  300.589   2.7500 -3.490753 3.948106 
1 1 1    4    7   25 o  164.457   1.6970  270.058   5.3735  268.719   6.7336  272.406   8.9166  163.905   2.0541  165.009   2.7018 -1.104614 3.394013 
1 1 1    4    7   26 o  166.235   1.5226  276.980   5.0521  290.270   7.0468  262.924   7.2471  170.348   2.0683  162.121   2.2351 8.226791 3.045256 
1 1 1    4    7   27 o  222.071   1.4960  493.278   6.6400  494.832   9.5688  491.835   9.2214  222.407   2.1512  221.735   2.0794 0.6719513 2.991903 
1 1 1    4    7   28 o  233.097   1.6396  543.528   7.5443  544.327   11.649  542.951   9.9013  233.234   2.4973  232.960   2.1251 0.2746582 3.279108 
1 1 1    4    7   29 o  199.859   1.5715  398.675   6.1817  405.104   9.6778  394.244   8.0343  201.208   2.4049  198.511   2.0236 2.696869 3.143060 
1 1 1    4    7   30 o   88.928   1.7863   79.195   3.1727   78.124   4.5898   80.174   4.3906   88.350   2.5975   89.506   2.4527 -1.155891 3.572502 
1 1 1    4    7   31 o   45.493   2.9831   20.719   2.6949   24.267   3.9114   17.513   3.7183   49.201   3.9749   41.786   4.4492 7.415882 5.966197 
1 1 1    4    7   32 o   31.538   4.7019   10.183   2.8626   12.619   4.3698   8.3514   3.7887   34.847   6.5117   28.230   6.7845 6.616884 9.403780 
1 1 1    4    7   33 o  107.338   1.6750  115.448   3.5909  108.596   5.0803  122.288   5.0763  104.149   2.4390  110.527   2.2964 -6.378288 3.349909 
1 1 1    4    7   34 o   79.205   2.1495   62.557   3.3847   60.323   4.5118   65.431   5.1187   77.602   2.9070   80.808   3.1672 -3.205528 4.299059 
1 1 1    4    7   35 o   50.696   3.1332   25.831   3.1655   26.015   4.3077   25.614   4.6674   50.903   4.2313   50.490   4.6221 0.4135780 6.266380 
1 1 1    4    7   36 o   23.154   5.9297   4.6111   3.4370   5.1923   4.1952   3.4248   5.9938   23.214   7.7218   23.093   9.0012 0.1205330 11.85948 
1 1 1    4    7   37 o   69.974   2.5463   49.066   3.5180   49.630   5.4401   48.661   4.6122   70.299   3.8693   69.649   3.3110 0.6500015 5.092557 
1 1 1    4    7   38 o  154.473   1.7175  239.668   5.2444  235.175   8.0144  243.033   6.9353  153.179   2.6160  155.766   2.2262 -2.587082 3.435051 
1 1 1    4    7   39 o   68.939   2.5050   47.920   3.4390   44.468   4.9741   51.082   4.7598   66.534   3.7380   71.344   3.3358 -4.809563 5.010037 
1 1 1    4    7   40 o  110.388   1.8641  121.989   4.1012  124.884   6.0884  119.585   5.5490  111.573   2.7284  109.203   2.5407 2.369896 3.728189 
1 1 1    4    7   41 o   22.315   6.0082   3.4867   3.6214   5.1014   5.9194   2.5208   4.5781   24.633   9.0966   19.998   7.8515 4.635588 12.01642 
1 1 1    4    7   42 o   54.086   3.2518   29.747   3.4840   25.060   4.9258   34.438   4.9284   49.751   4.9504   58.420   4.2180 -8.669022 6.503690 
1 1 1    4    7   43 o   36.015   4.5926   13.511   3.2164   13.451   4.8138   13.559   4.3231   35.587   7.0132   36.443   5.9314 -0.8555832 9.185114 
1 1 1    4    7   44 f   75.138   2.2765   55.762   3.3856   67.049   5.2351   47.647   4.4388   81.542   3.2101   68.735   3.2289 12.80647 4.553078 
1 1 1    4    7   45 o   70.643   2.7646   50.070   3.8615   54.262   6.0170   47.134   5.0351   73.073   4.1171   68.212   3.6908 4.861565 5.529250 
1 1 1    4    7   46 o   97.918   2.1573   97.281   4.1531   94.779   6.4504   99.052   5.4278   96.738   3.3340   99.098   2.7386 -2.360214 4.314564 
1 1 1    4    7   47 o   28.797   5.4506   9.2338   3.2188   10.727   4.6605   7.8718   4.4508   30.971   7.5761   26.623   7.8383 4.347952 10.90121 
1 1 1    4    7   48 o   37.383   4.7553   14.770   3.4425   18.051   5.4099   12.538   4.4626   41.102   6.5810   33.664   6.8659 7.437691 9.510545 
1 1 1    4    7   49 o   29.344   5.5540   10.151   3.3342   8.6934   5.1542   11.199   4.3724   27.293   8.5218   31.396   7.1250 -4.103058 11.10796 
1 1 1    4    7   50 f   29.448   6.3648   10.804   4.1208   9.0020   6.7371   11.882   5.2087   27.376   9.7453   31.520   8.1897 -4.143585 12.72954 
1 1 1    4    7   51 o   15.029   5.0437  -4.8371   4.0287  -4.8173   5.2294  -4.8661   6.3190   14.209   6.7594   15.849   7.4878 -1.640204 10.08746 
1 1 1    4    7   52 o   18.673   8.0571   1.7798   5.4857   1.7798   5.4857  ?   ?    18.673   8.0571  ?   ?       ?      ? 
1 1 1    4    7   53 o   32.765   7.3009   16.145   5.5354   18.165   6.9309   12.588   9.1980   36.678   9.4042   28.853   11.170 7.825657 14.60174 
1 1 1    4    7   54 o   19.172   6.3838  -3.9481   6.5495   3.8113   9.2718 -11.6759   9.2530   22.137   9.9647   16.208   7.9822 5.929296 12.76755 
1 1 1    4    8    0 o  602.939   4.1616  3637.62   50.160  3587.61   69.948  3690.57   71.968  598.677   5.8431  607.201   5.9275 0.000000 0.000000 
1 1 1    4    8    1 o   84.750   0.8493   71.832   1.4394   70.502   2.0324   73.170   2.0388   83.963   1.2103   85.537   1.1918 -1.573807 1.698554 
1 1 1    4    8    2 o  336.446   1.7048  1131.67   11.467  1151.79   16.494  1112.84   15.954  339.339   2.4303  333.553   2.3915 5.785522 3.409631 
1 1 1    4    8    3 o  236.075   1.3869  555.106   6.4370  569.714   10.137  545.235   8.3326  238.664   2.1237  233.487   1.7844 5.176941 2.773848 
1 1 1    4    8    4 o  305.802   1.6228  933.805   9.6206  941.730   15.699  929.039   12.174  306.831   2.5583  304.774   1.9973 2.056763 3.245618 
1 1 1    4    8    5 o  105.009   1.0794  109.013   1.9250  112.686   3.9955  107.902   2.1968  106.145   1.8821  103.873   1.0574 2.271355 2.158819 
1 1 1    4    8    6 f  184.613   1.1506  340.099   4.0061  343.157   6.9517  338.579   4.9018  185.229   1.8765  183.997   1.3320 1.231873 2.301230 
1 1 1    4    8    7 o  210.058   1.1848  441.053   4.9759  431.058   6.9318  451.678   7.1471  207.605   1.6695  212.512   1.6816 -4.907135 2.369560 
1 1 1    4    8    8 o  273.462   1.4508  747.978   7.9345  747.631   11.235  748.323   11.207  273.399   2.0547  273.526   2.0487 -0.1267090 2.901522 
1 1 1    4    8    9 o  132.976   1.0455  175.229   2.7283  184.996   4.3466  168.879   3.5048  136.005   1.5980  129.948   1.3485 6.056961 2.090948 
1 1 1    4    8   10 o  201.105   1.1782  404.310   4.7379  395.253   6.6205  413.817   6.7834  198.798   1.6651  203.413   1.6674 -4.615021 2.356457 
1 1 1    4    8   11 f  167.286   1.0833  279.564   3.6205  286.095   5.2671  273.714   4.9850  169.136   1.5571  165.436   1.5066 3.699585 2.166643 
1 1 1    4    8   12 o  510.847   2.5290  2610.61   25.837  2623.80   36.758  2597.73   36.325  512.122   3.5888  509.573   3.5643 2.549500 5.057992 
1 1 1    4    8   13 o  246.523   1.5765  607.478   7.7707  589.030   10.849  626.916   11.136  242.682   2.2351  250.365   2.2239 -7.682999 3.153054 
1 1 1    4    8   14 o  735.220   4.1430  5410.38   60.920  5391.43   86.060  5429.43   86.248  733.928   5.8630  736.511   5.8552 -2.582947 8.286013 
1 1 1    4    8   15 o  279.369   1.8542  782.156   9.8449  785.622   12.172  775.599   16.742  280.273   2.1714  278.464   3.0061 1.808716 3.708330 
1 1 1    4    8   16 o  598.586   3.1864  3580.45   37.690  3612.97   58.089  3556.81   49.531  600.909   4.8334  596.265   4.1534 4.644104 6.372815 
1 1 1    4    8   17 o  487.512   2.6511  2370.74   25.482  2338.19   33.237  2417.15   39.689  483.478   3.4373  491.546   4.0372 -8.068024 5.302220 
1 1 1    4    8   18 o  216.326   1.4547  467.094   6.2233  474.134   9.5765  461.948   8.1879  217.732   2.1991  214.920   1.9049 2.812851 2.909421 
1 1 1    4    8   19 o   90.881   1.5301   82.375   2.7759   89.759   4.0360   75.747   3.8241   94.735   2.1301   87.027   2.1971 7.708031 3.060167 
1 1 1    4    8   20 o  205.413   1.3890  422.059   5.7053  417.516   8.1110  426.508   8.0267  204.319   1.9849  206.508   1.9434 -2.189148 2.777905 
1 1 1    4    8   21 o  156.632   1.3826  244.579   4.3217  256.878   6.3745  234.118   5.8792  160.264   1.9887  153.000   1.9213 7.263763 2.765238 
1 1 1    4    8   22 o  402.348   2.2630  1621.76   18.056  1600.89   27.279  1638.04   24.089  400.030   3.4097  404.665   2.9764 -4.634613 4.525995 
1 1 1    4    8   23 f  213.238   1.5764  455.101   6.6516  452.746   10.161  456.866   8.7988  212.751   2.3881  213.724   2.0584 -0.9728241 3.152783 
1 1 1    4    8   24 o  252.117   1.6693  635.648   8.3735  634.016   11.275  637.654   12.504  251.760   2.2392  252.473   2.4763 -0.7130585 3.338603 
1 1 1    4    8   25 o  246.007   1.9815  606.445   9.6831  613.915   13.004  597.147   14.507  247.718   2.6247  244.296   2.9692 3.421692 3.962982 
1 1 1    4    8   26 o   31.164   4.7021   10.265   2.8903   12.769   3.9213   7.2875   4.2768   35.695   5.4929   26.633   7.6333 9.061790 9.404223 
1 1 1    4    8   27 o  209.805   1.7145  440.404   7.1943  441.352   10.190  439.461   10.159  210.030   2.4258  209.580   2.4236 0.4502258 3.429042 
1 1 1    4    8   28 o   67.513   2.1598   45.345   2.9070   49.374   4.3245   42.023   3.9265   70.231   3.0787   64.794   3.0300 5.437828 4.319698 
1 1 1    4    8   29 o  195.921   1.5579  384.756   6.0303  379.514   9.2469  388.635   7.9545  194.749   2.3740  197.093   2.0179 -2.343536 3.115793 
1 1 1    4    8   30 o   63.032   2.3207   39.611   2.9183   42.373   4.3175   37.287   3.9598   65.045   3.3189   61.019   3.2447 4.026562 4.641442 
1 1 1    4    8   31 o  162.529   1.4455  264.533   4.6947  257.839   6.7242  270.898   6.5576  160.519   2.0945  164.539   1.9927 -4.020096 2.891005 
1 1 1    4    8   32 o   99.585   1.7930   99.430   3.5062   98.478   5.4947  100.084   4.5538   99.172   2.7703   99.998   2.2770 -0.8266907 3.585940 
1 1 1    4    8   33 o  150.237   1.4681  225.910   4.4065  225.808   6.3808  226.003   6.0926  150.201   2.1241  150.272   2.0272 -0.7104492E-01 2.936180 
1 1 1    4    8   34 o  130.393   1.9632  170.286   5.1055  170.265   6.9656  170.310   7.5050  130.392   2.6710  130.394   2.8778 -0.2349854E-02 3.926349 
1 1 1    4    8   35 o   58.182   2.6005   33.937   3.0237   34.450   4.3766   33.470   4.1823   58.599   3.7344   57.765   3.6201 0.8340797 5.201088 
1 1 1    4    8   36 o  156.324   2.0529  243.148   6.2476  237.467   7.9266  252.466   10.151  153.967   2.5741  158.682   3.1987 -4.714142 4.105804 
1 1 1    4    8   37 o   46.774   3.3656   22.035   3.1470   21.580   4.4896   22.474   4.4123   46.294   4.8490   47.255   4.6687 -0.9608154 6.731224 
1 1 1    4    8   38 o   72.230   2.5073   52.100   3.5782   54.261   5.5554   50.569   4.6777   73.482   3.7801   70.979   3.2951 2.502365 5.014693 
1 1 1    4    8   39 o   48.774   3.4550   24.505   3.2827   18.621   4.7282   29.980   4.5612   42.946   5.5049   54.603   4.1768 -11.65693 6.910079 
1 1 1    4    8   40 o   82.926   2.4002   69.402   3.9131   67.489   6.0772   70.757   5.1144   81.905   3.7099   83.947   3.0462 -2.041649 4.800302 
1 1 1    4    8   41 o   15.927   4.9703  -2.0694   3.2720  -5.7274   4.8586   0.9666   4.4263   13.813   6.5446   18.041   7.4823 -4.228683 9.940670 
1 1 1    4    8   42 o   56.774   3.3528   32.697   3.7870   33.587   5.1424   31.643   5.5979   57.658   4.4594   55.890   5.0080 1.767704 6.705695 
1 1 1    4    8   43 o   22.394   6.1218   3.6396   3.8967   3.6168   5.7132   3.6595   5.3284   22.608   8.7929   22.180   8.5199 0.4282532 12.24355 
1 1 1    4    8   44 o   27.921   5.7478   8.1904   3.4099   10.498   5.2041   6.4540   4.5140   30.956   8.2526   24.886   8.0027 6.070484 11.49562 
1 1 1    4    8   45 o   31.899   5.8721   11.222   3.8047   13.018   5.4902   9.5628   5.2774   34.332   8.1141   29.467   8.4905 4.865847 11.74423 
1 1 1    4    8   46 o   16.659   4.9362  -2.0758   3.2800   4.0856   4.5332  -8.8455   4.7517   21.366   7.9465   11.951   5.8583 9.415422 9.872485 
1 1 1    4    8   47 o   34.063   5.0858   12.603   3.4334   9.1447   4.6890   16.600   5.0411   28.508   7.9362   39.618   6.3621 -11.11042 10.17156 
1 1 1    4    8   48 o   21.432   5.4897   4.1441   3.2773   0.4046   5.0366   6.8901   4.3159   17.923   7.7266   24.941   7.8003 -7.017834 10.97931 
1 1 1    4    8   49 o   26.761   6.0992   8.3540   3.7033   8.6841   5.3681   8.0541   5.1156   27.190   8.7254   26.331   8.5246 0.8593845 12.19843 
1 1 1    4    8   50 o   21.311   8.3864   4.1441   5.2343   4.1441   5.2343  ?   ?    21.311   8.3864  ?   ?       ?      ? 
1 1 1    4    8   51 o   28.619   6.6882   10.480   4.6702   6.6058   6.6891   14.165   6.5235   24.256   9.4977   32.982   9.4193 -8.726107 13.37645 
1 1 1    4    8   52 o   23.407   6.8299   5.2706   5.6077   9.6114   7.2009  -1.4183   8.9388   26.772   10.004   20.042   9.3013 6.730270 13.65972 
1 1 1    4    8   53 o   16.762   5.7139  -6.3078   5.5122  -5.3069   6.8594  -8.1324   9.2615   15.983   7.6431   17.542   8.4957 -1.558462 11.42775 
1 1 1    4    8   54 o   40.258   7.9822   27.106   7.2065   17.916   10.087   36.689   10.300   31.243   11.803   49.272   10.750 -18.02866 15.96449 
1 1 1    4    9    0 o  333.405   2.3977  1111.59   15.977  1132.47   23.019  1092.18   22.194  336.424   3.4219  330.387   3.3596 0.000000 0.000000 
1 1 1    4    9    1 o  282.284   1.4690  796.692   8.2913  784.843   11.558  809.255   11.901  280.123   2.0630  284.445   2.0920 -4.322327 2.938083 
1 1 1    4    9    2 o  483.552   2.3837  2339.45   23.053  2344.88   32.681  2334.07   32.522  484.111   3.3754  482.994   3.3667 1.116791 4.767372 
1 1 1    4    9    3 o  136.713   0.9101  186.813   2.4877  180.890   3.4740  193.046   3.5639  134.490   1.2915  138.936   1.2826 -4.445496 1.820184 
1 1 1    4    9    4 o  451.297   2.4153  2041.86   21.677  1998.14   32.231  2077.97   29.293  446.863   3.6063  455.731   3.2138 -8.868805 4.830549 
1 1 1    4    9    5 o  157.548   1.2146  250.814   3.3826  242.762   6.5029  253.801   3.9607  155.791   2.0871  159.305   1.2431 -3.514221 2.429231 
1 1 1    4    9    6 o  195.368   1.3799  381.765   5.3917  379.855   7.6326  383.667   7.6174  194.880   1.9583  195.855   1.9447 -0.9756927 2.759804 
1 1 1    4    9    7 o  250.293   1.6132  626.347   8.0730  616.183   11.242  637.167   11.600  248.198   2.2648  252.388   2.2980 -4.189880 3.226490 
1 1 1    4    9    8 o   17.413   2.4961   3.0675   0.8538   4.0635   1.2639   2.2315   1.1580   20.153   3.1358   14.672   3.8844 5.481166 4.992162 
1 1 1    4    9    9 o  114.511   0.9764  131.462   2.2184  128.457   3.3347  133.847   2.9711  113.333   1.4712  115.688   1.2841 -2.354691 1.952784 
1 1 1    4    9   10 o  177.425   1.0980  314.848   3.8959  312.878   5.5381  316.777   5.4815  176.875   1.5655  177.974   1.5400 -1.098740 2.196002 
1 1 1    4    9   11 o  217.526   1.3331  472.698   5.7600  468.757   7.6933  477.726   8.6892  216.496   1.7768  218.555   1.9879 -2.058563 2.666179 
1 1 1    4    9   12 o  152.024   1.1321  230.547   3.4250  225.540   4.5977  236.790   5.1338  150.174   1.5308  153.874   1.6682 -3.699005 2.264105 
1 1 1    4    9   13 o  324.456   1.8373  1053.70   11.805  1047.24   17.972  1058.60   15.657  323.577   2.7771  325.335   2.4062 -1.757935 3.674553 
1 1 1    4    9   14 o  741.218   3.9017  5499.61   57.284  5507.90   75.963  5488.69   87.224  741.905   5.1194  740.530   5.8893 1.374817 7.803373 
1 1 1    4    9   15 o   74.415   1.9135   53.700   2.6113   59.586   4.8797   51.338   3.0912   77.183   3.1611   71.646   2.1572 5.536263 3.827069 
1 1 1    4    9   16 o  258.895   1.5745  670.218   8.0902  669.319   10.790  671.373   12.227  258.698   2.0854  259.091   2.3596 -0.3927307 3.149087 
1 1 1    4    9   17 o  200.988   1.3910  404.292   5.5350  401.947   8.4365  406.065   7.3340  200.475   2.1041  201.502   1.8198 -1.027084 2.781934 
1 1 1    4    9   18 o  352.374   2.1573  1241.69   15.202  1265.44   21.687  1218.75   21.315  355.685   3.0487  349.062   3.0532 6.622559 4.314666 
1 1 1    4    9   19 o  159.005   1.3184  252.889   4.1921  250.127   5.9605  255.593   5.8971  158.145   1.8845  159.864   1.8444 -1.718735 2.636880 
1 1 1    4    9   20 o  328.045   1.9177  1079.18   12.502  1049.96   18.621  1103.16   16.870  323.987   2.8738  332.103   2.5399 -8.116119 3.835346 
1 1 1    4    9   21 o  156.547   1.3974  244.904   4.3668  248.168   6.3949  242.052   5.9773  157.523   2.0299  155.571   1.9211 1.952103 2.794802 
1 1 1    4    9   22 o  294.240   1.6816  865.866   9.8926  869.354   14.182  862.562   13.806  294.816   2.4053  293.664   2.3506 1.152588 3.363145 
1 1 1    4    9   23 o  161.215   1.4360  259.719   4.6256  265.018   6.7176  254.942   6.3787  162.776   2.0635  159.653   1.9977 3.123215 2.872033 
1 1 1    4    9   24 o   89.265   2.0322   79.566   3.6238   85.013   5.2475   74.601   5.0104   92.180   2.8464   86.349   2.9012 5.830223 4.064353 
1 1 1    4    9   25 o  167.475   1.6917  281.190   5.6499  271.216   8.2226  290.111   7.7764  164.652   2.4970  170.297   2.2832 -5.644714 3.383452 
1 1 1    4    9   26 o  409.037   2.4850  1674.37   20.325  1689.22   29.066  1660.16   28.433  410.809   3.5376  407.264   3.4908 3.544922 4.969917 
1 1 1    4    9   27 o  245.435   1.6519  603.728   8.0818  616.792   11.060  588.760   11.838  248.295   2.2272  242.576   2.4402 5.719299 3.303743 
1 1 1    4    9   28 o   91.737   1.7539   84.024   3.2130   87.476   4.7069   81.012   4.3966   93.496   2.5172   89.978   2.4432 3.518723 3.507870 
1 1 1    4    9   29 o  101.588   1.8688  103.567   3.7865   97.540   5.4488  109.196   5.2657   98.718   2.7598  104.458   2.5205 -5.740005 3.737538 
1 1 1    4    9   30 o  156.799   1.4480  245.876   4.5338  248.297   6.6152  243.732   6.2259  157.524   2.0998  156.074   1.9945 1.449844 2.896049 
1 1 1    4    9   31 o  138.653   1.5834  192.111   4.3105  193.899   6.7909  190.905   5.5783  139.182   2.4396  138.124   2.0193 1.058563 3.166881 
1 1 1    4    9   32 o   67.322   2.2132   45.338   2.9735   46.338   4.3707   44.476   4.0571   68.009   3.2133   66.635   3.0443 1.374107 4.426398 
1 1 1    4    9   33 o   24.804   4.8308   6.2038   2.7241   2.1930   3.9098   9.9877   3.7977   18.692   7.2731   30.916   6.3598 -12.22468 9.661514 
1 1 1    4    9   34 o   97.616   1.7692   95.376   3.4528   96.648   4.9636   94.184   4.8061   98.245   2.5261   96.987   2.4777 1.258133 3.538412 
1 1 1    4    9   35 o  137.459   1.5377  189.188   4.2256  188.413   6.0586  189.921   5.8965  137.182   2.2082  137.735   2.1405 -0.5529480 3.075402 
1 1 1    4    9   36 f  191.228   1.7681  366.377   6.7603  361.494   9.6364  371.109   9.4864  189.969   2.5363  192.488   2.4642 -2.518906 3.536235 
1 1 1    4    9   37 o  123.210   1.8590  150.705   4.5325  142.969   5.9296  161.580   7.0299  119.456   2.4819  126.964   2.7685 -7.508171 3.718095 
1 1 1    4    9   38 o   58.646   3.5288   32.070   3.7892   41.336   7.2941   28.645   4.4345   63.931   5.7046   53.361   4.1552 10.57042 7.057540 
1 1 1    4    9   39 o   27.629   4.7578   7.7219   3.1657   0.3536   4.6419   14.129   4.3286   17.878   7.5513   37.379   5.7901 -19.50088 9.515626 
1 1 1    4    9   40 o   60.778   3.0073   37.079   3.5959   38.055   5.6485   36.414   4.6628   61.408   4.5992   60.148   3.8760 1.259605 6.014659 
1 1 1    4    9   41 o   24.871   5.2912   3.9940   3.4905  -2.3496   4.6008   12.598   5.3580   15.429   6.9783   34.314   7.9556 -18.88428 10.58245 
1 1 1    4    9   42 o   37.152   5.4740   14.094   3.8584   11.722   4.8740   18.075   6.3149   33.111   7.5284   41.192   7.9488 -8.081848 10.94809 
1 1 1    4    9   43 o   30.731   5.7120   10.363   3.5424   8.9501   5.5852   11.314   4.5819   28.997   8.8345   32.464   7.2429 -3.467228 11.42399 
1 1 1    4    9   44 o   33.742   5.1985   12.744   3.4435   9.0158   5.3420   15.394   4.5042   28.823   8.6119   38.661   5.8252 -9.838203 10.39702 
1 1 1    4    9   45 o   43.294   4.5658   19.495   3.8271   19.305   4.8372   19.814   6.2580   43.238   5.5937   43.351   7.2179 -0.1131935 9.131637 
1 1 1    4    9   46 o   42.066   3.9380   18.746   3.2438   15.004   4.6931   22.169   4.4886   37.770   6.2127   46.362   4.8409 -8.591724 7.876005 
1 1 1    4    9   47 o   17.091   5.2124  -0.5091   3.2641   2.4181   5.1265  -2.5047   4.2330   19.964   8.1348   14.217   6.5193 5.747085 10.42479 
1 1 1    4    9   48 o   20.987   5.6205   3.9591   3.2345   3.2440   5.0058   4.4717   4.2380   20.622   8.1741   21.353   7.7164 -0.7304535 11.24090 
1 1 1    4    9   49 o   15.722   4.9916  -2.6403   3.5241  -7.6283   5.1696   1.6897   4.8166   12.985   6.3064   18.459   7.7392 -5.474368 9.983285 
1 1 1    4    9   50 o   23.404   6.3092   5.2162   4.0974   3.0912   5.2977   8.3801   6.4641   20.246   8.2629   26.561   9.5367 -6.314957 12.61838 
1 1 1    4    9   51 f   22.142   6.7654   0.7734   5.2818   10.189   9.3275  -3.6707   6.4081   27.834   11.118   16.450   7.7114 11.38390 13.53078 
1 1 1    4    9   52 o   21.866   6.6228   3.8556   5.2632   5.8599   6.6552   0.5093   8.5995   23.045   9.3142   20.687   9.4176 2.357569 13.24560 
1 1 1    4    9   53 o   20.256   8.8374   2.5754   6.7411   2.5754   6.7411  ?   ?    20.256   8.8374  ?   ?       ?      ? 
1 1 1    4    9   54 o   15.708   5.5088 -12.4258   6.5591 -10.0553   9.5887 -14.5104   8.9920   16.521   8.1364   14.895   7.4286 1.626038 11.01753 
1 1 1    4   10    0 o   31.338   2.2916   10.012   1.3993   11.251   2.1339   9.0778   1.8533   33.056   3.2869   29.619   3.1940 0.000000 0.000000 
1 1 1    4   10    1 o  263.939   1.5153  698.859   7.9321  680.000   11.930  713.804   10.620  260.734   2.2877  267.145   1.9876 -6.410828 3.030554 
1 1 1    4   10    2 o  117.262   1.0406  137.517   2.4403  137.741   3.4779  137.299   3.4248  117.356   1.4818  117.169   1.4615 0.1879196 2.081249 
1 1 1    4   10    3 o  239.857   1.2974  575.364   6.2234  579.390   8.8644  571.451   8.7393  240.684   1.8415  239.030   1.8281 1.654236 2.594801 
1 1 1    4   10    4 o  284.726   1.5376  806.175   8.4565  828.853   13.988  793.113   10.616  287.855   2.4297  281.597   1.8850 6.257629 3.075166 
1 1 1    4   10    5 o  251.282   1.8152  631.857   9.0138  630.212   13.849  633.066   11.873  250.992   2.7589  251.572   2.3597 -0.5808258 3.630409 
1 1 1    4   10    6 o  228.363   1.7038  520.377   7.6675  528.974   11.955  514.369   9.9939  229.956   2.5993  226.770   2.2035 3.186188 3.407665 
1 1 1    4   10    7 o  114.437   1.2519  130.907   2.8642  133.512   4.1196  128.469   3.9850  115.539   1.7828  113.336   1.7581 2.202591 2.503807 
1 1 1    4   10    8 o  311.029   1.9127  967.676   11.898  970.381   16.891  965.011   16.761  311.460   2.7116  310.598   2.6982 0.8625183 3.825349 
1 1 1    4   10    9 o  302.234   1.8772  913.653   11.347  917.491   16.152  909.913   15.943  302.860   2.6666  301.607   2.6430 1.252686 3.754494 
1 1 1    4   10   10 o  260.570   1.5117  677.500   7.8026  667.995   10.310  690.241   11.937  258.439   1.9947  262.701   2.2719 -4.262787 3.023313 
1 1 1    4   10   11 o   71.511   1.0752   51.121   1.5374   49.741   2.1510   52.562   2.1983   70.525   1.5250   72.497   1.5161 -1.972290 2.150388 
1 1 1    4   10   12 o  274.392   1.6072  754.008   8.7343  745.788   13.275  760.284   11.599  273.069   2.4306  275.716   2.1034 -2.646667 3.214356 
1 1 1    4   10   13 o  469.079   2.3474  2200.93   22.022  2190.49   31.054  2211.49   31.233  467.961   3.3180  470.198   3.3213 -2.237274 4.694704 
1 1 1    4   10   14 o  671.563   3.7929  4512.48   50.936  4554.36   72.731  4472.17   71.358  674.618   5.3905  668.508   5.3371 6.110168 7.585718 
1 1 1    4   10   15 f  939.635   4.9224  8846.30   91.666  8890.20  121.876  8789.11  139.095  942.397   6.4663  936.872   7.4234 5.525696 9.844766 
1 1 1    4   10   16 o  469.609   2.5659  2208.61   23.849  2187.97   36.359  2224.20   31.596  467.669   3.8872  471.548   3.3503 -3.878418 5.131762 
1 1 1    4   10   17 o  477.850   2.9345  2282.95   26.465  2288.93   45.783  2279.94   32.432  478.285   4.7862  477.416   3.3966 0.8688049 5.868947 
1 1 1    4   10   18 o   30.900   4.3542   10.097   2.5515   11.170   3.2552   8.3872   4.1090   33.410   4.8716   28.391   7.2182 5.018404 8.708344 
1 1 1    4   10   19 o  280.337   1.6023  785.680   8.9788  795.875   12.945  776.229   12.464  282.088   2.2945  278.586   2.2370 3.502319 3.204567 
1 1 1    4   10   20 o  239.309   1.4881  572.841   7.1214  566.528   10.113  579.051   10.030  238.001   2.1246  240.617   2.0842 -2.616745 2.976182 
1 1 1    4   10   21 o  281.338   1.6254  791.664   9.1445  791.185   13.046  792.127   12.822  281.254   2.3192  281.422   2.2780 -0.1681213 3.250882 
1 1 1    4   10   22 o   42.088   3.5204   17.899   2.9184   16.669   4.4464   18.830   3.8683   40.802   5.4487   43.375   4.4592 -2.573025 7.040810 
1 1 1    4   10   23 o  270.119   1.7233  728.032   9.2272  716.392   12.214  743.506   14.083  267.616   2.2821  272.622   2.5828 -5.006165 3.446566 
1 1 1    4   10   24 o  142.160   1.5283  201.951   4.3308  199.727   5.8738  204.599   6.4107  141.305   2.0784  143.015   2.2413 -1.709732 3.056645 
1 1 1    4   10   25 o  223.127   1.6037  498.099   7.0614  497.640   10.910  498.430   9.2635  223.032   2.4458  223.222   2.0750 -0.1899872 3.207370 
1 1 1    4   10   26 o  144.413   1.7241  209.234   4.9500  202.886   7.3529  214.496   6.6941  142.400   2.5818  146.426   2.2858 -4.026230 3.448271 
1 1 1    4   10   27 o  220.631   1.4801  486.990   6.5294  487.347   9.3481  486.650   9.1238  220.709   2.1177  220.553   2.0684 0.1557617 2.960247 
1 1 1    4   10   28 o  146.645   1.5791  214.850   4.5828  213.014   6.0466  217.329   7.0251  145.915   2.0719  147.375   2.3834 -1.459198 3.158102 
1 1 1    4   10   29 o  150.720   1.5341  227.468   4.5645  226.245   7.0354  228.357   5.9982  150.362   2.3395  151.077   1.9852 -0.7149811 3.068234 
1 1 1    4   10   30 o  173.121   1.4306  299.535   4.9476  307.029   7.2049  292.848   6.8061  175.166   2.0566  171.076   1.9892 4.089584 2.861210 
1 1 1    4   10   31 o  179.756   1.5518  323.973   5.5053  319.612   8.4748  327.158   7.2412  178.696   2.3713  180.817   2.0023 -2.120743 3.103614 
1 1 1    4   10   32 o   51.401   2.7333   26.452   2.8012   27.036   4.1469   25.961   3.7988   51.917   3.9938   50.884   3.7328 1.032890 5.466646 
1 1 1    4   10   33 o  167.324   1.7325  280.047   5.5817  279.335   6.9991  281.292   9.2513  167.059   2.0948  167.589   2.7601 -0.5297852 3.465036 
1 1 1    4   10   34 o  135.834   1.5422  184.691   4.1831  184.809   6.0903  184.586   5.7554  135.871   2.2412  135.797   2.1191 0.7435608E-01 3.084439 
1 1 1    4   10   35 o   79.907   2.6093   61.292   3.7822   70.680   7.2579   57.792   4.4314   83.874   4.3266   75.940   2.9177 7.934578 5.218513 
1 1 1    4   10   36 o   74.081   2.4182   55.205   3.5709   57.369   4.9162   52.787   5.1954   75.633   3.2500   72.528   3.5816 3.105560 4.836401 
1 1 1    4   10   37 o   74.302   2.7899   55.087   4.1291   62.355   6.1199   49.014   5.5942   78.774   3.8844   69.830   4.0056 8.943817 5.579744 
1 1 1    4   10   38 o   69.221   2.5038   48.855   3.4100   40.089   4.9331   56.876   4.7190   63.152   3.9057   75.290   3.1339 -12.13812 5.007590 
1 1 1    4   10   39 o   42.440   3.9055   18.466   3.2670   15.410   4.7275   21.260   4.5200   38.984   6.0634   45.897   4.9241 -6.913692 7.810976 
1 1 1    4   10   40 o   34.168   4.8766   12.262   3.2130   13.872   4.7085   10.859   4.3953   36.336   6.7321   32.000   7.0573 4.335985 9.753252 
1 1 1    4   10   41 o  122.913   1.8789  151.463   4.6045  149.873   6.2545  153.344   6.8035  122.225   2.5586  123.601   2.7522 -1.375916 3.757808 
1 1 1    4   10   42 o   52.150   3.3649   27.574   3.4764   32.640   5.0077   22.861   4.8299   56.826   4.4061   47.473   5.0870 9.353077 6.729895 
1 1 1    4   10   43 o   66.668   2.6420   44.996   3.5143   42.762   5.0600   47.079   4.8846   65.037   3.8901   68.299   3.5759 -3.261688 5.283926 
1 1 1    4   10   44 o   26.308   5.9817   6.9831   3.4892   8.9129   5.7128   5.8349   4.4066   28.732   8.9718   23.883   7.9139 4.848948 11.96343 
1 1 1    4   10   45 o   52.798   3.3320   28.521   3.5173   27.705   4.9052   29.385   5.0463   52.020   4.7147   53.575   4.7095 -1.555042 6.663933 
1 1 1    4   10   46 o   32.786   5.3963   12.109   3.4463   12.659   4.5384   11.360   5.2967   33.933   6.9270   31.639   8.2762 2.294510 10.79254 
1 1 1    4   10   47 o   54.430   3.6568   29.999   3.8042   34.058   6.5661   27.948   4.6674   56.839   5.7761   52.022   4.4860 4.816795 7.313540 
1 1 1    4   10   48 o   19.565   5.5201   2.6364   3.3332   0.6055   5.0506   4.2037   4.4367   18.028   7.7541   21.103   7.8588 -3.075247 11.04028 
1 1 1    4   10   49 o   20.140   5.9305   2.5439   3.9330   2.7499   5.1788   2.2632   6.0456   19.887   8.1519   20.393   8.6158 -0.5056801 11.86107 
1 1 1    4   10   50 o   31.193   6.1398   11.392   4.0782   7.5113   5.3365   16.841   6.3231   25.242   8.7034   37.145   8.6625 -11.90241 12.27958 
1 1 1    4   10   51 o   25.909   5.6005   2.8155   4.7673   19.037   6.8509 -12.4144   6.6381   38.487   9.0434   13.330   6.6091 25.15737 11.20106 
1 1 1    4   10   52 o   25.946   7.2087   8.0705   5.3114   5.5677   6.6301   12.554   8.8743   22.740   9.2561   29.152   11.054 -6.411270 14.41749 
1 1 1    4   10   53 o   19.870   6.0398  -1.5090   5.4522   8.3780   6.8248 -18.9498   9.0645   25.222   9.6558   14.517   7.2584 10.70532 12.07967 
1 1 1    4   11    0 o   41.874   1.8501   17.856   1.5215   16.805   2.2757   18.706   2.0460   40.699   2.8232   43.049   2.3919 0.000000 0.000000 
1 1 1    4   11    1 o  181.706   1.0805  330.208   3.9265  330.513   5.5584  329.904   5.5474  181.789   1.5288  181.622   1.5272 0.1677094 2.160900 
1 1 1    4   11    2 o  304.918   1.7159  930.167   10.341  929.101   15.885  930.951   13.624  304.759   2.6061  305.076   2.2329 -0.3173218 3.431844 
1 1 1    4   11    3 o  101.893   0.9481  103.984   1.9066  102.883   2.9372  104.786   2.5063  101.426   1.4480  102.361   1.2243 -0.9353943 1.896147 
1 1 1    4   11    4 o  337.672   1.8727  1138.54   12.476  1128.19   16.317  1153.12   19.357  335.836   2.4293  339.509   2.8508 -3.672089 3.745450 
1 1 1    4   11    5 o  213.876   1.5293  459.890   6.2555  449.374   10.454  465.755   7.8075  211.954   2.4662  215.797   1.8090 -3.842941 3.058513 
1 1 1    4   11    6 o  275.730   1.8432  754.058   9.5297  778.908   16.819  742.308   11.565  279.033   3.0138  272.426   2.1226 6.606873 3.686307 
1 1 1    4   11    7 f  351.883   2.2322  1239.81   14.879  1235.31   25.509  1242.14   18.317  351.375   3.6299  352.391   2.5990 -1.015625 4.464397 
1 1 1    4   11    8 o  167.872   1.5675  281.487   5.0965  280.373   6.4422  283.350   8.3323  167.432   1.9238  168.311   2.4753 -0.8792267 3.134980 
1 1 1    4   11    9 o  255.742   1.8579  652.311   9.3088  645.023   11.980  663.417   14.789  253.950   2.3587  257.534   2.8712 -3.584015 3.715827 
1 1 1    4   11   10 o  481.302   3.1201  2315.87   29.403  2327.66   46.661  2308.11   37.867  482.289   4.8375  480.316   3.9418 1.972351 6.240151 
1 1 1    4   11   11 o  479.949   2.3942  2302.51   22.970  2254.02   31.859  2355.01   33.149  474.692   3.3557  485.206   3.4160 -10.51401 4.788499 
1 1 1    4   11   12 o  777.941   4.3734  6057.29   68.041  6005.00   95.562  6111.06   96.901  774.538   6.1689  781.344   6.2009 -6.805786 8.746844 
1 1 1    4   11   13 o   38.312   1.9702   14.865   1.4909   12.834   2.1792   16.651   2.0441   35.821   3.0418   40.803   2.5049 -4.981983 3.940467 
1 1 1    4   11   14 f  245.913   1.7708  601.656   8.5028  590.591   10.855  619.224   13.678  243.006   2.2335  248.819   2.7485 -5.813110 3.541612 
1 1 1    4   11   15 f  239.770   1.3958  574.893   6.6913  577.177   9.5901  572.726   9.3408  240.233   1.9960  239.306   1.9516 0.9276886 2.791583 
1 1 1    4   11   16 o  465.158   2.5527  2162.58   23.421  2175.64   36.307  2153.27   30.652  466.347   3.8927  463.969   3.3032 2.378021 5.105344 
1 1 1    4   11   17 o  327.315   1.8905  1070.37   12.235  1079.42   18.810  1063.74   16.109  328.508   2.8630  326.122   2.4698 2.385681 3.781058 
1 1 1    4   11   18 f  318.250   1.7332  1012.98   11.030  1015.48   15.734  1010.56   15.467  318.636   2.4690  317.863   2.4330 0.7722778 3.466357 
1 1 1    4   11   19 o  276.633   1.7466  765.786   9.5597  767.989   12.639  762.839   14.614  277.102   2.2805  276.163   2.6460 0.9389954 3.493116 
1 1 1    4   11   20 o  155.947   1.5946  245.433   4.8598  254.354   6.3041  232.367   7.6297  159.474   1.9765  152.420   2.5028 7.054520 3.189191 
1 1 1    4   11   21 o  454.295   2.3258  2064.67   21.132  2065.93   29.988  2063.43   29.782  454.432   3.2996  454.159   3.2788 0.2731628 4.651636 
1 1 1    4   11   22 o  261.736   1.7809  685.300   9.3219  676.975   13.185  693.622   13.182  260.146   2.5341  263.326   2.5029 -3.180176 3.561778 
1 1 1    4   11   23 o   96.819   1.6881   93.813   3.2656   92.741   4.7095   94.807   4.5320   96.284   2.4456   97.353   2.3276 -1.068336 3.376228 
1 1 1    4   11   24 o  172.261   1.4937  296.512   5.1211  293.714   6.8951  299.954   7.6480  171.358   2.0119  173.164   2.2083 -1.805786 2.987375 
1 1 1    4   11   25 o  355.925   2.0857  1266.04   14.649  1277.33   22.691  1257.97   19.182  357.266   3.1756  354.583   2.7049 2.682800 4.171478 
1 1 1    4   11   26 o  213.620   1.7170  455.377   7.3054  469.245   10.904  444.083   9.8403  216.559   2.5176  210.681   2.3354 5.877548 3.433990 
1 1 1    4   11   27 o   44.577   3.0735   19.842   2.6980   24.955   3.9654   15.434   3.6816   49.913   3.9722   39.240   4.6912 10.67347 6.147026 
1 1 1    4   11   28 o  149.590   1.4269  223.853   4.2626  224.297   6.2048  223.457   5.8659  149.729   2.0720  149.452   1.9625 0.2767487 2.853855 
1 1 1    4   11   29 f  123.938   1.6030  153.638   3.9075  154.143   6.1119  153.290   5.0818  124.102   2.4624  123.774   2.0528 0.3279724 3.205902 
1 1 1    4   11   30 o  133.044   1.6982  177.341   4.4084  177.965   5.6508  176.371   7.0466  133.357   2.1187  132.732   2.6545 0.6250153 3.396311 
1 1 1    4   11   31 o   64.374   2.3200   41.675   2.9567   40.326   4.4729   42.722   3.9404   63.436   3.5255   65.312   3.0166 -1.875896 4.639929 
1 1 1    4   11   32 o   93.982   1.8019   88.582   3.3810   93.717   4.7515   83.316   4.8120   96.750   2.4556   91.214   2.6377 5.535309 3.603807 
1 1 1    4   11   33 o   82.257   2.0613   67.884   3.3800   69.227   4.6244   66.343   4.9527   83.138   2.7812   81.375   3.0431 1.762672 4.122542 
1 1 1    4   11   34 o  128.666   1.6945  164.760   4.2755  170.785   6.8019  160.825   5.4973  130.583   2.6044  126.748   2.1686 3.834686 3.389071 
1 1 1    4   11   35 o   77.779   2.0966   60.839   3.2355   58.875   4.8488   62.415   4.3441   76.631   3.1637   78.926   2.7520 -2.295258 4.193162 
1 1 1    4   11   36 o  123.269   1.8170  152.366   4.4705  154.338   6.1524  150.160   6.5071  124.123   2.4783  122.415   2.6578 1.707466 3.634016 
1 1 1    4   11   37 o  172.011   1.5906  296.439   5.4644  295.255   7.9307  297.509   7.5397  171.676   2.3098  172.346   2.1874 -0.6699982 3.181146 
1 1 1    4   11   38 o   48.075   3.8057   23.045   3.6049   18.026   4.8390   29.304   5.4040   42.235   5.7287   53.916   5.0115 -11.68123 7.611369 
1 1 1    4   11   39 o  136.630   1.8343  186.648   4.9283  190.296   7.7430  184.164   6.3897  137.714   2.8113  135.546   2.3570 2.168625 3.668625 
1 1 1    4   11   40 o  136.840   1.6889  187.432   4.6119  192.096   6.7859  183.428   6.2870  138.410   2.4514  135.270   2.3239 3.140137 3.377806 
1 1 1    4   11   41 o  100.287   2.3528   98.710   4.5565   92.393   5.6649  110.289   7.6689   95.910   2.9532  104.664   3.6636 -8.754036 4.705683 
1 1 1    4   11   42 o   28.749   5.2876   8.9157   3.2628   4.6640   4.7311   12.772   4.5057   22.765   8.1602   34.732   6.7265 -11.96737 10.57518 
1 1 1    4   11   43 o   49.265   3.6612   25.098   3.5276   23.093   5.4660   26.529   4.6181   47.436   5.7614   51.095   4.5192 -3.658905 7.322364 
1 1 1    4   11   44 o   59.170   3.2639   36.496   3.7136   32.484   5.9496   39.057   4.7533   56.266   5.2870   62.073   3.8288 -5.806751 6.527754 
1 1 1    4   11   45 o   68.124   2.7566   47.151   3.7523   46.306   5.1768   48.085   5.4465   67.501   3.8346   68.748   3.9612 -1.247292 5.513211 
1 1 1    4   11   46 o   45.151   4.0940   21.277   3.6875   20.633   5.0106   22.037   5.4466   44.461   5.6348   45.842   5.9407 -1.380859 8.187921 
1 1 1    4   11   47 o   43.470   4.7282   21.654   3.6860   16.732   6.0697   24.529   4.6394   38.299   8.1657   48.641   4.7691 -10.34119 9.456351 
1 1 1    4   11   48 o   35.544   5.3147   14.553   3.7389   10.115   5.3890   18.671   5.1917   29.363   8.6186   41.725   6.2213 -12.36140 10.62944 
1 1 1    4   11   49 o   23.795   6.1697   5.4912   3.9643   2.4712   5.2617   9.4562   6.0290   19.676   8.1590   27.913   9.2569 -8.236528 12.33933 
1 1 1    4   11   50 o   53.469   6.0280   36.373   5.6872   42.472   7.1902   26.181   9.2948   62.522   5.7502   44.416   10.596 18.10553 12.05597 
1 1 1    4   11   51 o   21.891   6.3906   4.3635   4.5820   2.4535   6.3804   6.3976   6.5844   20.132   8.6879   23.650   9.3745 -3.518270 12.78129 
1 1 1    4   11   52 o   33.747   7.5775   16.159   6.0107   10.180   7.9878   23.965   9.1265   27.083   10.425   40.410   11.000 -13.32670 15.15497 
1 1 1    4   11   53 o   30.684   6.7941   13.687   5.5885   21.005   7.3308   3.5317   8.6353   39.318   9.4297   22.050   9.7836 17.26794 13.58816 
1 1 1    4   12    0 o  453.933   3.1969  2060.04   28.995  2114.73   42.002  2010.24   40.076  459.681   4.5696  448.185   4.4720 0.000000 0.000000 
1 1 1    4   12    1 o  193.070   1.1263  372.684   4.3485  366.293   6.0811  379.371   6.2206  191.376   1.5888  194.763   1.5970 -3.386429 2.252677 
1 1 1    4   12    2 o  409.621   2.0515  1677.66   16.800  1649.02   23.361  1708.34   24.177  406.003   2.8769  413.239   2.9253 -7.235687 4.102952 
1 1 1    4   12    3 o  235.673   1.2929  555.095   6.0909  567.341   8.7901  543.784   8.4478  238.171   1.8453  233.175   1.8115 4.996307 2.585876 
1 1 1    4   12    4 o  490.523   2.6277  2407.81   25.506  2409.33   33.713  2405.78   39.006  490.725   3.4350  490.321   3.9776 0.4040222 5.255480 
1 1 1    4   12    5 o  278.256   2.4574  777.478   10.826  770.003   24.486  779.295   12.070  277.380   4.4138  279.132   2.1620 -1.751709 4.914837 
1 1 1    4   12    6 o  500.163   3.0541  2503.02   28.842  2504.45   49.826  2502.29   35.371  500.213   4.9805  500.112   3.5363 0.1003113 6.108220 
1 1 1    4   12    7 o  185.188   1.4703  345.514   5.1872  334.617   8.7224  351.477   6.4521  182.907   2.3844  187.468   1.7209 -4.560211 2.940511 
1 1 1    4   12    8 o  574.957   3.6570  3322.82   41.509  3215.38   63.488  3403.04   54.857  566.762   5.6010  583.151   4.7035 -16.38928 7.313943 
1 1 1    4   12    9 o  480.365   2.7903  2305.64   26.782  2245.62   36.912  2372.36   38.919  473.775   3.8955  486.955   3.9962 -13.18036 5.580698 
1 1 1    4   12   10 o  221.936   1.7871  490.900   7.6934  485.604   9.7305  499.731   12.565  220.350   2.2080  223.523   2.8108 -3.173080 3.574289 
1 1 1    4   12   11 o  323.112   2.0059  1043.55   12.957  1021.26   18.012  1067.45   18.654  319.539   2.8184  326.684   2.8550 -7.145630 4.011782 
1 1 1    4   12   12 f  191.592   1.4289  364.409   5.1889  375.526   8.9579  358.795   6.3657  193.772   2.3115  189.412   1.6804 4.359863 2.857710 
1 1 1    4   12   13 o  254.511   1.5297  649.495   7.7613  673.328   10.681  622.830   11.298  259.472   2.0581  249.550   2.2636 9.922287 3.059398 
1 1 1    4   12   14 o  260.959   1.5821  682.226   8.2099  692.318   11.080  669.937   12.226  263.105   2.1055  258.814   2.3619 4.291290 3.164181 
1 1 1    4   12   15 o   34.048   2.5965   11.411   1.7529   13.653   2.6679   9.7077   2.3253   36.944   3.6108   31.152   3.7322 5.791925 5.193030 
1 1 1    4   12   16 o  380.580   1.9769  1448.28   15.043  1465.75   21.587  1431.79   20.973  382.810   2.8196  378.351   2.7716 4.458801 3.953744 
1 1 1    4   12   17 o  512.783   3.1543  2640.99   30.576  2600.53   52.481  2661.78   37.621  509.747   5.1477  515.819   3.6467 -6.071808 6.308511 
1 1 1    4   12   18 o  257.425   1.5198  662.365   7.8192  673.188   11.308  652.450   10.824  259.438   2.1793  255.412   2.1189 4.026276 3.039596 
1 1 1    4   12   19 o  102.859   1.7536  104.713   3.4782  101.789   4.3447  109.932   5.8045  100.883   2.1533  104.835   2.7684 -3.952515 3.507267 
1 1 1    4   12   20 o  350.446   1.8882  1228.44   13.234  1227.85   18.794  1229.01   18.638  350.363   2.6820  350.529   2.6586 -0.1659241 3.776432 
1 1 1    4   12   21 o  136.581   1.5724  186.298   4.2899  192.110   6.2556  181.138   5.8941  138.588   2.2569  134.573   2.1899 4.014923 3.144748 
1 1 1    4   12   22 o  173.214   1.4006  300.092   4.8503  300.333   6.9534  299.863   6.7689  173.281   2.0064  173.147   1.9547 0.1346130 2.801145 
1 1 1    4   12   23 o  179.951   1.4158  323.895   5.0932  324.298   7.3142  323.515   7.0965  180.059   2.0311  179.843   1.9730 0.2161255 2.831573 
1 1 1    4   12   24 o  116.113   1.6257  135.074   3.7146  133.721   5.7812  136.025   4.8478  115.613   2.5003  116.612   2.0786 -0.9993973 3.251427 
1 1 1    4   12   25 o  213.889   1.4604  457.686   6.2456  455.505   8.9203  459.784   8.7474  213.388   2.0902  214.390   2.0401 -1.001724 2.920723 
1 1 1    4   12   26 o  106.008   1.6798  112.111   3.5482  108.857   4.7861  116.082   5.2871  104.307   2.2942  107.709   2.4544 -3.401764 3.359675 
1 1 1    4   12   27 o  129.190   1.6665  166.624   4.1499  168.417   6.8715  165.594   5.2067  129.726   2.6485  128.654   2.0235 1.071167 3.333014 
1 1 1    4   12   28 o  234.586   1.5201  550.705   7.1283  547.510   10.223  553.728   9.9446  233.921   2.1852  235.250   2.1136 -1.329132 3.040126 
1 1 1    4   12   29 o  117.505   1.7345  138.190   4.0759  137.401   5.7269  139.001   5.8024  117.166   2.4439  117.845   2.4619 -0.6790619 3.468940 
1 1 1    4   12   30 o  125.903   1.6102  159.650   4.0075  151.418   6.0612  166.044   5.3417  122.993   2.4640  128.814   2.0734 -5.821281 3.220314 
1 1 1    4   12   31 o   39.998   3.3055   16.064   2.6412   16.034   3.8272   16.091   3.6496   39.959   4.7889   40.038   4.5577 -0.7928467E-01 6.611061 
1 1 1    4   12   32 o  142.494   1.6430  203.018   4.6655  206.109   6.9225  200.447   6.3152  143.481   2.4123  141.508   2.2314 1.972641 3.286099 
1 1 1    4   12   33 o   28.402   4.8688   8.4794   2.7367   8.2282   3.9808   8.7046   3.7683   27.999   7.0966   28.805   6.6677 -0.8060207 9.737502 
1 1 1    4   12   34 o  121.477   2.0744  147.880   4.5105  147.868   8.5677  147.884   5.3052  121.418   3.5282  121.537   2.1825 -0.1195755 4.148703 
1 1 1    4   12   35 o   46.439   3.2916   21.363   3.0311   25.639   4.5944   18.067   4.0333   50.498   4.5491   42.380   4.7586 8.118114 6.583196 
1 1 1    4   12   36 o  137.866   1.7702  192.310   4.7776  180.631   7.4437  200.491   6.2302  134.241   2.7725  141.490   2.2016 -7.248795 3.540351 
1 1 1    4   12   37 o   69.531   2.6695   48.839   3.6652   50.315   4.8563   46.887   5.5868   70.788   3.4302   68.275   4.0914 2.513100 5.339036 
1 1 1    4   12   38 f  132.842   1.8632  176.858   4.9066  176.797   6.5202  176.938   7.4502  132.835   2.4543  132.848   2.8040 -0.1333618E-01 3.726392 
1 1 1    4   12   39 o   84.307   2.3393   71.864   3.8726   68.951   6.0152   73.926   5.0609   82.798   3.6325   85.817   2.9486 -3.019089 4.678593 
1 1 1    4   12   40 o   67.955   2.4773   46.746   3.3419   43.350   4.9209   49.653   4.5529   65.620   3.7495   70.289   3.2387 -4.668327 4.954623 
1 1 1    4   12   41 o   54.820   3.1049   30.336   3.4031   31.059   4.8923   29.658   4.7368   55.450   4.4114   54.190   4.3706 1.259636 6.209868 
1 1 1    4   12   42 o   23.395   5.2774   4.8960   3.0182   1.5284   4.0934   8.9081   4.4680   17.988   7.2906   28.803   7.6322 -10.81489 10.55476 
1 1 1    4   12   43 o   60.032   2.8231   36.475   3.3649   42.710   4.8801   30.826   4.6458   64.961   3.7562   55.103   4.2156 9.858086 5.646224 
1 1 1    4   12   44 o   42.448   3.8708   18.679   3.2374   17.745   4.9482   19.378   4.2808   41.396   5.9768   43.500   4.9204 -2.104706 7.741603 
1 1 1    4   12   45 o   22.591   5.7024   4.5867   3.3268   2.4805   4.4879   7.1557   4.9565   19.383   7.7216   25.800   8.3933 -6.417765 11.40484 
1 1 1    4   12   46 f   21.502   5.5908   3.4965   3.3005   7.2485   5.0540   0.7064   4.3582   25.802   8.4754   17.202   7.2937 8.600658 11.18166 
1 1 1    4   12   47 o   75.855   2.7988   56.262   4.0592   68.209   7.0818   50.416   4.9538   81.387   4.3506   70.323   3.5222 11.06488 5.597668 
1 1 1    4   12   48 o   19.498   5.8636   1.3926   3.9470   0.4220   5.1476   2.7776   6.1487   17.863   7.7574   21.133   8.7950 -3.270092 11.72725 
1 1 1    4   12   49 o   30.307   5.9799   11.337   4.0308   15.409   5.4554   6.4413   5.9818   36.282   7.7457   24.332   9.1126 11.94991 11.95973 
1 1 1    4   12   50 o   29.997   6.3062   11.192   4.5469   4.7584   6.4785   17.439   6.3832   22.503   9.1529   37.492   8.6775 -14.98983 12.61248 
1 1 1    4   12   51 f   25.521   7.1258   8.2432   5.3234   7.1571   8.9153   8.8451   6.6363   24.996   10.507   26.045   9.6290 -1.048838 14.25168 
1 1 1    4   12   52 o   32.038   6.7297   14.129   4.8530   9.5962   6.8118   18.801   6.9158   26.572   9.7650   37.503   9.2629 -10.93131 13.45945 
1 1 1    4   12   53 o   24.099   7.1137   7.2973   5.5531   6.7008   6.9040   8.3905   9.3458   23.234   9.4492   24.965   10.636 -1.730844 14.22742 
1 1 1    4   13    0 o   81.940   1.3625   67.274   2.2289   66.695   3.1968   67.822   3.1092   81.593   1.9615   82.286   1.8915 0.000000 0.000000 
1 1 1    4   13    1 o  167.740   1.1554  280.572   3.8091  285.798   5.9948  277.033   4.9329  169.045   1.7731  166.436   1.4819 2.609268 2.310867 
1 1 1    4   13    2 o  115.472   0.9223  133.318   2.1296  132.111   2.9752  134.586   3.0497  114.936   1.2943  116.007   1.3144 -1.071419 1.844685 
1 1 1    4   13    3 o  286.590   1.5130  821.472   8.6723  819.757   12.236  823.202   12.293  286.290   2.1370  286.890   2.1425 -0.6007080 3.026059 
1 1 1    4   13    4 o  175.292   1.0794  307.297   3.7841  307.485   5.3733  307.112   5.3299  175.345   1.5322  175.239   1.5207 0.1062469 2.158783 
1 1 1    4   13    5 o  259.549   1.6748  673.588   8.6923  664.031   12.150  683.608   12.441  257.664   2.3577  261.434   2.3793 -3.770203 3.349622 
1 1 1    4   13    6 o  295.845   2.0635  868.942   11.876  903.167   19.341  848.225   15.047  300.478   3.2183  291.212   2.5835 9.265808 4.127040 
1 1 1    4   13    7 o  194.919   2.1076  375.177   6.8848  388.960   14.575  371.218   7.8113  197.181   3.6958  192.658   2.0272 4.522125 4.215255 
1 1 1    4   13    8 o  264.824   1.8328  696.143   9.1207  716.865   16.020  686.203   11.094  267.710   2.9920  261.938   2.1178 5.771423 3.665608 
1 1 1    4   13    9 o  521.650   3.3645  2713.09   34.240  2766.56   55.095  2679.45   43.705  525.789   5.2392  517.511   4.2226 8.278259 6.729030 
1 1 1    4   13   10 f  372.235   2.5221  1377.58   18.251  1421.52   29.729  1351.01   23.121  376.956   3.9434  367.514   3.1456 9.441315 5.044291 
1 1 1    4   13   11 o  624.130   5.0769  3899.53   54.616  3901.95  110.019  3898.75   62.915  624.057   8.8149  624.204   5.0396 -0.1466675 10.15380 
1 1 1    4   13   12 o  235.222   2.8412  553.403   13.366  553.403   13.366  ?   ?   235.222   2.8412  ?   ?       ?      ? 
1 1 1    4   13   13 o  330.481   1.9937  1091.51   13.170  1116.53   19.029  1068.51   18.245  334.112   2.8477  326.850   2.7911 7.262787 3.987387 
1 1 1    4   13   14 o  628.222   3.0956  3948.53   38.895  3943.16   54.968  3953.92   55.043  627.794   4.3779  628.650   4.3778 -0.8565674 6.191253 
1 1 1    4   13   15 o  148.145   1.3797  217.321   3.9610  211.038   4.9822  228.115   6.5301  145.266   1.7149  151.025   2.1619 -5.759445 2.759466 
1 1 1    4   13   16 o  188.943   1.3624  356.741   5.1020  359.208   7.7667  354.869   6.7668  189.516   2.0491  188.370   1.7961 1.145569 2.724877 
1 1 1    4   13   17 f  127.294   1.7480  159.518   3.8597  167.202   7.7906  157.019   4.4433  129.288   3.0129  125.301   1.7731 3.986862 3.495906 
1 1 1    4   13   18 o  555.771   2.7733  3090.39   30.826  3083.70   43.576  3097.09   43.613  555.169   3.9246  556.373   3.9194 -1.204163 5.546543 
1 1 1    4   13   19 o  575.792   2.8675  3316.40   33.015  3355.01   47.280  3279.67   46.121  579.060   4.0825  572.525   4.0279 6.535034 5.734993 
1 1 1    4   13   20 o  273.304   1.9819  752.965   10.271  765.799   12.709  728.797   17.441  276.701   2.2965  269.906   3.2309 6.795502 3.963895 
1 1 1    4   13   21 o  123.428   1.5147  151.839   3.7137  156.864   5.6278  147.963   4.9426  125.229   2.2470  121.627   2.0319 3.601784 3.029444 
1 1 1    4   13   22 o  293.722   1.6810  862.939   9.8728  867.301   14.116  858.761   13.814  294.448   2.3970  292.996   2.3573 1.451416 3.361911 
1 1 1    4   13   23 o  179.125   1.5905  320.958   5.6959  321.233   8.1707  320.699   7.9445  179.199   2.2798  179.051   2.2185 0.1474304 3.181073 
1 1 1    4   13   24 o  352.250   1.9099  1240.82   13.448  1260.39   19.392  1222.69   18.666  354.922   2.7318  349.578   2.6698 5.343719 3.819743 
1 1 1    4   13   25 o  153.619   1.4046  236.090   4.3126  235.635   6.2111  236.513   5.9926  153.476   2.0235  153.763   1.9487 -0.2875061 2.809231 
1 1 1    4   13   26 o  251.861   1.6884  635.508   8.4464  641.611   11.331  627.876   12.671  253.233   2.2372  250.489   2.5293 2.743683 3.376777 
1 1 1    4   13   27 o  123.047   1.7038  150.085   4.0168  156.398   6.7922  146.689   4.9812  125.007   2.7167  121.086   2.0569 3.920578 3.407565 
1 1 1    4   13   28 o  209.311   1.4649  438.221   6.1276  441.914   8.8615  434.838   8.4824  210.154   2.1083  208.469   2.0344 1.684814 2.929857 
1 1 1    4   13   29 o  129.387   1.5580  167.878   3.9761  165.447   6.1315  169.642   5.2232  128.569   2.3845  130.206   2.0058 -1.636734 3.115915 
1 1 1    4   13   30 o  139.758   1.5517  195.946   4.2890  192.250   6.5404  198.734   5.6811  138.591   2.3596  140.926   2.0156 -2.335342 3.103308 
1 1 1    4   13   31 o  125.051   1.5867  156.450   3.9651  154.610   5.4835  158.466   5.7403  124.283   2.2060  125.819   2.2812 -1.535858 3.173386 
1 1 1    4   13   32 o   78.745   2.0959   62.077   3.2982   61.157   4.5602   63.086   4.7758   78.136   2.9181   79.355   3.0092 -1.218719 4.191730 
1 1 1    4   13   33 o  138.942   1.6395  193.106   4.4678  194.156   7.0549  192.403   5.7730  139.241   2.5333  138.643   2.0820 0.5982361 3.279058 
1 1 1    4   13   34 o   97.516   1.8093   95.279   3.5213   94.834   5.1438   95.671   4.8307   97.297   2.6434   97.736   2.4713 -0.4395370 3.618656 
1 1 1    4   13   35 o   77.484   2.1449   60.232   3.3176   59.462   4.8260   60.922   4.5681   77.007   3.1335   77.960   2.9298 -0.9529114 4.289773 
1 1 1    4   13   36 o   74.784   2.2479   56.042   3.3599   57.967   4.8613   54.281   4.6491   76.011   3.1978   73.557   3.1602 2.453903 4.495855 
1 1 1    4   13   37 o  135.764   1.7672  185.288   4.7288  181.199   7.2949  188.252   6.2104  134.442   2.7130  137.086   2.2652 -2.643616 3.534322 
1 1 1    4   13   38 o  116.315   1.9042  134.272   4.3666  143.641   6.8671  127.912   5.6578  119.665   2.8693  112.965   2.5042 6.700310 3.808403 
1 1 1    4   13   39 o  174.388   1.7046  303.020   5.8144  313.634   9.3176  296.252   7.4410  176.831   2.6346  171.945   2.1638 4.885986 3.409245 
1 1 1    4   13   40 o   37.107   5.1233   13.348   3.6696   8.3288   4.6360   21.770   6.0049   28.034   7.9196   46.179   6.5018 -18.14552 10.24661 
1 1 1    4   13   41 o   67.066   2.5890   45.324   3.4713   46.671   4.8995   43.966   4.9190   68.076   3.5985   66.057   3.7233 2.019119 5.178092 
1 1 1    4   13   42 o   42.051   4.0348   18.002   3.3602   18.660   5.1605   17.518   4.4273   42.656   6.0489   41.445   5.3412 1.211700 8.069557 
1 1 1    4   13   43 o   69.540   2.5022   49.004   3.4722   46.062   4.9665   51.816   4.8564   67.463   3.6809   71.618   3.3905 -4.154884 5.004425 
1 1 1    4   13   44 o   35.695   4.5500   13.525   3.1709   12.726   4.5518   14.278   4.4198   34.292   6.8793   37.099   5.9569 -2.807072 9.099943 
1 1 1    4   13   45 o   64.752   3.1093   43.043   4.0070   42.933   5.9608   43.133   5.4124   64.593   4.6141   64.911   4.1691 -0.3181839 6.218635 
1 1 1    4   13   46 o   56.738   3.1613   33.346   3.5543   31.827   5.3249   34.566   4.7733   55.436   4.8027   58.040   4.1121 -2.603584 6.322548 
1 1 1    4   13   47 o   18.225   5.8799  -3.4455   4.9590   0.9179   5.9707 -13.1503   8.9044   19.648   8.4403   16.801   8.1886 2.846945 11.75980 
1 1 1    4   13   48 o   25.766   6.3394   6.9583   4.0462   4.1765   5.2391   11.070   6.3695   21.488   8.4072   30.044   9.4907 -8.556845 12.67889 
1 1 1    4   13   49 o   30.099   6.7294   11.366   4.6022   9.3856   6.6118   13.227   6.4100   27.712   9.6749   32.487   9.3562 -4.774887 13.45888 
1 1 1    4   13   50 o   37.531   6.0180   17.510   4.3955   17.461   5.8814   17.573   6.6154   37.907   8.0057   37.156   8.9873 0.7516098 12.03595 
1 1 1    4   13   51 o   22.199   6.3220   4.4525   4.6188   8.7531   6.3917  -0.2475   6.6820   25.909   9.4652   18.490   8.3835 7.419249 12.64409 
1 1 1    4   13   52 o   20.294   6.0225   1.6432   4.6319   7.9498   6.3770  -5.3997   6.7391   24.800   9.3802   15.789   7.5561 9.011267 12.04500 
1 1 1    4   13   53 o   27.488   7.7907   12.878   6.5034   11.295   8.8584   14.729   9.5783   26.293   10.700   28.683   11.326 -2.389585 15.58147 
1 1 1    4   14    0 o  114.741   1.3532  131.737   3.1030  133.841   4.4360  129.721   4.3421  115.638   1.9192  113.844   1.9083 0.000000 0.000000 
1 1 1    4   14    1 o  224.615   1.3829  505.635   6.1492  496.983   9.3465  512.238   8.1653  222.915   2.0964  226.315   1.8040 -3.399475 2.765744 
1 1 1    4   14    2 f  132.304   0.9790  175.053   2.5906  175.386   3.6687  174.721   3.6585  132.429   1.3851  132.178   1.3839 0.2513733 1.958045 
1 1 1    4   14    3 o  183.594   1.3375  336.608   4.9021  344.970   7.1857  329.328   6.7047  185.723   1.9345  181.464   1.8474 4.258469 2.674909 
1 1 1    4   14    4 o  397.463   2.1598  1575.87   16.949  1553.70   22.186  1606.95   26.267  394.123   2.8147  400.803   3.2767 -6.680054 4.319646 
1 1 1    4   14    5 o  279.110   1.8398  780.430   9.6470  782.843   11.782  775.521   16.805  279.775   2.1055  278.445   3.0177 1.330383 3.679629 
1 1 1    4   14    6 o  695.147   4.1778  4823.06   54.605  4877.87   95.374  4796.34   66.602  697.963   6.8323  692.332   4.8100 5.630249 8.355609 
1 1 1    4   14    7 o  578.966   4.0463  3354.36   46.847  3320.58   65.603  3389.51   66.920  575.995   5.6948  581.937   5.7498 -5.942627 8.092619 
1 1 1    4   14    8 o  369.509   2.3526  1372.93   16.558  1342.02   27.923  1389.70   20.563  366.267   3.8119  372.750   2.7583 -6.482758 4.705163 
1 1 1    4   14    9 o  136.810   1.7454   0.0000   0.0000  ?   ?   187.183   4.7757  ?   ?   136.810   1.7454      ?      ? 
1 1 1    4   14   10 o  375.896   2.5377  1412.63   18.694  1417.37   29.577  1409.48   24.123  376.409   3.9288  375.383   3.2131 1.026062 5.075425 
1 1 1    4   14   11 o  425.667   3.1116  1812.86   26.489  1801.71   37.565  1823.89   37.357  424.364   4.4261  426.970   4.3747 -2.606415 6.223167 
1 1 1    4   14   12 o  874.071   6.0238  7651.23  105.278  7549.93  146.906  7758.17  150.948  868.136   8.4610  880.006   8.5766 -11.86957 12.04764 
1 1 1    4   14   13 o  260.857   1.8781  685.691   9.1379  694.976   11.116  666.341   16.047  263.609   2.1085  258.104   3.1087 5.504761 3.756285 
1 1 1    4   14   14 o  435.282   2.2148  1893.95   19.270  1930.49   27.817  1860.24   26.720  439.315   3.1660  431.249   3.0980 8.065582 4.429537 
1 1 1    4   14   15 o  279.669   1.5719  781.567   8.7858  799.410   12.723  765.302   12.147  282.717   2.2502  276.621   2.1956 6.096008 3.143854 
1 1 1    4   14   16 o  479.321   2.6093  2296.64   24.751  2311.31   37.908  2285.74   32.678  480.639   3.9435  478.003   3.4182 2.635925 5.218700 
1 1 1    4   14   17 o  407.592   2.1115  1661.81   17.213  1659.20   24.346  1664.41   24.340  407.272   2.9889  407.911   2.9835 -0.6387634 4.223069 
1 1 1    4   14   18 o  241.047   1.6610  580.273   7.8039  585.009   12.554  577.291   9.9625  241.842   2.5955  240.251   2.0734 1.590561 3.321979 
1 1 1    4   14   19 o  158.373   1.4175  251.031   4.4811  253.797   6.1677  247.938   6.5214  159.299   1.9359  157.448   2.0710 1.851059 2.834912 
1 1 1    4   14   20 o  390.690   2.3906  1527.27   18.679  1532.72   26.360  1521.77   26.472  391.392   3.3675  389.988   3.3940 1.403259 4.781121 
1 1 1    4   14   21 o  495.181   2.5142  2453.90   24.900  2447.68   35.226  2460.11   35.201  494.553   3.5614  495.809   3.5498 -1.255829 5.028418 
1 1 1    4   14   22 o  230.351   1.6021  532.276   7.3218  518.504   11.000  543.230   9.8107  227.664   2.4159  233.039   2.1049 -5.375610 3.204250 
1 1 1    4   14   23 o   80.223   1.8132   64.318   2.9036   65.461   4.2555   63.323   3.9719   80.888   2.6305   79.558   2.4962 1.329742 3.626343 
1 1 1    4   14   24 o  181.772   1.4080  330.372   5.1150  334.126   7.3968  326.931   7.0809  182.760   2.0236  180.784   1.9584 1.976608 2.816088 
1 1 1    4   14   25 o   50.587   2.7005   25.801   2.7129   22.768   3.8948   28.658   3.7808   47.675   4.0847   53.499   3.5335 -5.824085 5.401013 
1 1 1    4   14   26 o  198.877   1.5429  395.046   6.0958  389.991   8.1377  401.508   9.2016  197.436   2.0609  200.318   2.2967 -2.882492 3.085803 
1 1 1    4   14   27 o  101.627   1.6353  103.447   3.3198  100.883   4.7766  105.841   4.6171  100.406   2.3787  102.848   2.2446 -2.441650 3.270540 
1 1 1    4   14   28 o  138.825   1.4369  192.712   3.9854  195.595   5.7871  190.110   5.4966  139.811   2.0696  137.839   1.9938 1.971054 2.873816 
1 1 1    4   14   29 o  116.545   1.6486  135.932   3.7926  136.032   5.8566  135.859   4.9772  116.574   2.5119  116.517   2.1358 0.5789185E-01 3.297209 
1 1 1    4   14   30 o  196.383   1.7953  387.362   6.7333  390.374   8.3786  381.871   11.314  197.499   2.1212  195.267   2.8970 2.231277 3.590563 
1 1 1    4   14   31 o  220.653   1.6894  485.586   7.2700  495.706   11.712  479.242   9.2728  222.489   2.6320  218.817   2.1188 3.672287 3.378899 
1 1 1    4   14   32 o   56.581   2.7892   32.269   3.1317   30.739   4.6660   33.523   4.2247   55.342   4.2156   57.820   3.6533 -2.478245 5.578348 
1 1 1    4   14   33 o  186.135   1.4938  346.932   5.5591  342.021   7.9306  351.675   7.7947  184.837   2.1453  187.434   2.0793 -2.596664 2.987632 
1 1 1    4   14   34 o  138.118   1.7068  190.385   4.6610  186.756   6.1181  195.405   7.1956  136.570   2.2399  139.667   2.5760 -3.097305 3.413649 
1 1 1    4   14   35 o   86.401   2.0972   74.775   3.6214   73.101   5.0079   76.610   5.2431   85.391   2.9324   87.411   2.9991 -2.020180 4.194442 
1 1 1    4   14   36 o   30.168   5.2561   9.6104   3.1591   10.815   4.5453   8.4848   4.3939   31.979   7.2695   28.358   7.5935 3.620819 10.51228 
1 1 1    4   14   37 o   75.851   2.6815   58.052   4.0415   55.220   5.9802   60.433   5.4832   74.118   4.0343   77.584   3.5337 -3.466263 5.363087 
1 1 1    4   14   38 o   44.586   3.9447   20.224   3.4336   19.782   5.4512   20.515   4.4209   44.113   6.1787   45.059   4.9057 -0.9460487 7.889378 
1 1 1    4   14   39 o   83.340   2.6990   69.599   4.3548   68.666   5.4901   71.182   7.1512   82.657   3.3210   84.023   4.2555 -1.365456 5.398005 
1 1 1    4   14   40 o   55.778   3.2361   31.207   3.5932   29.116   4.8056   33.859   5.4111   53.688   4.4755   57.869   4.6753 -4.181576 6.472150 
1 1 1    4   14   41 o   51.581   3.4272   26.743   3.4967   28.468   5.4247   25.516   4.5736   52.951   5.1224   50.210   4.5545 2.741302 6.854365 
1 1 1    4   14   42 o   57.107   2.8503   33.027   3.2532   33.012   4.6869   33.040   4.5191   57.081   4.1055   57.132   3.9550 -0.5052567E-01 5.700610 
1 1 1    4   14   43 f   89.990   2.0906   81.572   3.7612   84.077   5.4113   79.229   5.2314   91.325   2.9627   88.656   2.9504 2.669121 4.181188 
1 1 1    4   14   44 o   21.317   5.3726   4.0646   2.9956   6.1757   4.2287   1.9380   4.2441   24.160   7.7434   18.474   7.4499 5.686281 10.74526 
1 1 1    4   14   45 o   54.792   3.2267   31.226   3.4928   27.803   5.1597   34.121   4.7454   51.845   4.9761   57.740   4.1093 -5.894978 6.453497 
1 1 1    4   14   46 o   43.459   4.2432   20.013   3.6794   18.400   5.1785   21.657   5.2287   41.598   6.2244   45.321   5.7685 -3.723122 8.486407 
1 1 1    4   14   47 o   27.710   5.7773   9.1585   3.9336   13.497   4.9759   1.9294   6.4229   34.522   7.4201   20.898   8.8573 13.62385 11.55465 
1 1 1    4   14   48 o   16.745   5.4036  -3.1654   3.9921  -6.1695   5.1599   1.3142   6.3009   13.591   6.5301   19.899   8.6112 -6.308795 10.80714 
1 1 1    4   14   49 f   20.534   6.1363   2.2628   4.3911   0.2254   6.0624   4.5114   6.3689   18.638   8.2428   22.429   9.0926 -3.790894 12.27266 
1 1 1    4   14   50 o   14.974   5.0902  -6.4087   4.4551  -5.3783   6.2995  -7.4396   6.3013   15.416   7.3605   14.533   7.0331 0.8831816 10.18043 
1 1 1    4   14   51 o   25.582   6.1751   6.7268   4.5551  -1.1647   6.3149   15.287   6.5768   17.506   8.0005   33.658   9.4085 -16.15159 12.35020 
1 1 1    4   14   52 o   21.317   6.2663   3.2625   4.7242   8.3354   6.6950  -1.7681   6.6670   25.184   9.5860   17.450   8.0732 7.734104 12.53269 
1 1 1    4   15    0 o  209.475   2.2639  436.123   8.5423  446.182   16.137  432.208   10.069  211.104   3.8249  207.845   2.4229 0.000000 0.000000 
1 1 1    4   15    1 o  196.616   1.1773  386.119   4.6263  399.562   6.7004  373.872   6.3955  199.883   1.6761  193.350   1.6539 6.532272 2.354671 
1 1 1    4   15    2 o  245.174   1.4502  600.385   7.0449  595.490   9.3285  606.882   10.747  244.014   1.9115  246.333   2.1815 -2.319153 2.900448 
1 1 1    4   15    3 o  322.232   2.0509  1038.04   12.465  1036.97   15.267  1040.17   21.588  321.996   2.3707  322.467   3.3473 -0.4713745 4.101809 
1 1 1    4   15    4 o  414.005   2.0911  1714.40   17.314  1720.59   24.521  1708.24   24.451  414.751   2.9561  413.260   2.9583 1.491272 4.182168 
1 1 1    4   15    5 o  575.386   3.0554  3309.58   34.768  3294.18   45.821  3330.50   53.380  573.829   3.9926  576.942   4.6261 -3.113281 6.110760 
1 1 1    4   15    6 o  471.496   2.9046  2226.59   25.944  2216.06   44.460  2232.03   31.948  470.617   4.7236  472.375   3.3816 -1.758209 5.809264 
1 1 1    4   15    7 f  367.691   2.3501  1351.16   16.338  1355.98   28.169  1348.71   20.057  368.168   3.8255  367.214   2.7310 0.9544373 4.700280 
1 1 1    4   15    8 o  211.311   2.0110  454.695   7.2314  431.228   14.644  462.264   8.3162  207.629   3.5265  214.993   1.9341 -7.364670 4.022007 
1 1 1    4   15    9 o  289.776   2.1102  821.592   11.775  906.154   19.914  776.131   14.601  300.984   3.3081  278.568   2.6207 22.41583 4.220368 
1 1 1    4   15   10 o  441.510   3.6894  1971.62   28.536  1907.00   55.615  1994.71   33.247  436.475   6.3709  446.546   3.7226 -10.07141 7.378807 
1 1 1    4   15   11 o   70.205   2.3490   49.319   3.2936   52.727   4.6850   45.989   4.6312   72.604   3.2264   67.805   3.4150 4.798561 4.698097 
1 1 1    4   15   12 o  292.175   1.9198  853.639   11.215  861.195   16.078  846.479   15.652  293.433   2.7396  290.916   2.6901 2.517090 3.839532 
1 1 1    4   15   13 o  128.263   1.5826  164.258   4.0445  167.609   6.0131  161.490   5.4655  129.454   2.3225  127.071   2.1506 2.383537 3.165274 
1 1 1    4   15   14 o  584.816   2.9012  3418.00   33.904  3509.86   49.197  3334.91   46.788  592.287   4.1531  577.345   4.0520 14.94238 5.802328 
1 1 1    4   15   15 o  411.170   2.2778  1686.69   18.495  1719.03   28.642  1663.57   24.221  414.530   3.4548  407.810   2.9696 6.720764 4.555664 
1 1 1    4   15   16 o  304.666   1.8058  924.629   10.862  951.545   16.871  905.574   14.195  308.433   2.7350  300.900   2.3588 7.533264 3.611697 
1 1 1    4   15   17 o  491.466   2.4863  2416.31   24.438  2404.32   34.435  2428.49   34.687  490.237   3.5121  492.694   3.5201 -2.457458 4.972565 
1 1 1    4   15   18 o  103.505   1.7758  107.424   3.4204  106.431   6.0625  107.888   4.1427  103.149   2.9387  103.861   1.9944 -0.7121735 3.551554 
1 1 1    4   15   19 o  259.749   1.6554  674.668   8.5429  673.141   11.436  676.596   12.851  259.420   2.2041  260.078   2.4705 -0.6573181 3.310816 
1 1 1    4   15   20 o  214.491   1.5326  459.917   6.5163  462.222   9.9072  458.160   8.6510  214.961   2.3044  214.021   2.0210 0.9391174 3.065132 
1 1 1    4   15   21 o  220.155   1.7127  484.521   7.5298  478.925   10.339  490.841   10.988  218.805   2.3626  221.506   2.4804 -2.701202 3.425490 
1 1 1    4   15   22 o  296.475   1.8273  878.605   10.746  873.430   14.290  885.342   16.303  295.479   2.4181  297.470   2.7403 -1.991180 3.654659 
1 1 1    4   15   23 o   91.647   1.6656   84.026   3.0488   84.073   4.4299   83.984   4.2025   91.671   2.4162   91.624   2.2933 0.4687500E-01 3.331285 
1 1 1    4   15   24 o  204.609   1.4357  418.661   5.8711  422.705   8.4821  414.941   8.1346  205.556   2.0632  203.662   1.9971 1.893921 2.871450 
1 1 1    4   15   25 o   62.438   2.1972   39.000   2.7428   40.280   3.9343   37.791   3.8258   63.433   3.1011   61.442   3.1134 1.991425 4.394332 
1 1 1    4   15   26 o  270.745   1.7557  732.524   9.4240  725.913   12.501  741.224   14.343  269.345   2.3207  272.146   2.6351 -2.801361 3.511326 
1 1 1    4   15   27 o  238.583   1.5364  569.096   7.3211  578.633   10.674  560.623   10.060  240.465   2.2194  236.700   2.1251 3.765167 3.072799 
1 1 1    4   15   28 o  125.878   1.6932  159.282   4.0766  156.219   6.8184  160.986   5.0857  124.915   2.7292  126.841   2.0048 -1.925674 3.386397 
1 1 1    4   15   29 o  150.905   1.7621  228.537   5.2038  225.114   8.2284  230.819   6.7179  149.944   2.7438  151.866   2.2118 -1.921402 3.524274 
1 1 1    4   15   30 o   20.361   4.9359   3.3565   2.4936   5.8390   3.8322   1.5335   3.2839   23.992   7.3195   16.730   6.6240 7.262386 9.871797 
1 1 1    4   15   31 o  104.573   1.7598  109.597   3.6737  111.424   5.0679  107.573   5.3330  105.496   2.4019  103.648   2.5726 1.847847 3.519623 
1 1 1    4   15   32 o   21.866   5.1642   4.5212   2.6631   5.3167   3.8438   3.7869   3.6930   23.140   7.3792   20.593   7.2267 2.547338 10.32850 
1 1 1    4   15   33 o   63.298   2.3919   40.022   3.0154   45.536   4.4056   35.161   4.1361   67.390   3.2687   59.206   3.4930 8.184433 4.783873 
1 1 1    4   15   34 o   76.315   2.1108   58.195   3.2165   61.969   4.7104   54.898   4.4029   78.625   2.9955   74.004   2.9748 4.620628 4.221637 
1 1 1    4   15   35 o   69.104   2.3524   47.667   3.2384   54.060   4.7581   42.150   4.4202   73.404   3.2411   64.804   3.4104 8.599571 4.704823 
1 1 1    4   15   36 o   56.414   2.8802   31.929   3.2454   34.210   4.7188   29.882   4.4705   58.324   4.0454   54.505   4.1010 3.818310 5.760472 
1 1 1    4   15   37 o   93.410   2.2878   87.685   4.2675   84.862   6.1443   90.316   5.9318   91.944   3.3413   94.875   3.1261 -2.931267 4.575672 
1 1 1    4   15   38 o   53.643   3.0673   28.792   3.2679   34.035   4.8354   24.385   4.4336   58.122   4.1597   49.165   4.5090 8.957008 6.134651 
1 1 1    4   15   39 o   27.287   5.7339   7.2961   3.6596   12.029   5.2371   2.7791   5.1160   33.528   7.9256   21.047   8.2883 12.48103 11.46781 
1 1 1    4   15   40 o   60.085   3.1397   37.525   3.6475   31.403   5.6444   41.914   4.7796   55.663   5.0702   64.508   3.7046 -8.845165 6.279407 
1 1 1    4   15   41 o   74.939   2.3590   56.582   3.5279   51.826   4.9479   61.501   5.0314   71.716   3.4496   78.163   3.2186 -6.446777 4.717976 
1 1 1    4   15   42 o   57.412   2.8469   33.441   3.2666   32.736   4.6741   34.114   4.5672   56.802   4.1144   58.021   3.9358 -1.219494 5.693733 
1 1 1    4   15   43 o   28.576   5.1104   8.9085   3.0781   5.0265   4.3501   12.801   4.3560   22.611   7.8520   34.542   6.5430 -11.93113 10.22082 
1 1 1    4   15   44 o   14.416   4.6622  -2.5238   3.0310  -1.4268   4.1353  -3.7971   4.4555   14.948   6.6942   13.885   6.4910 1.062782 9.324419 
1 1 1    4   15   45 o   20.098   5.6045   2.9410   3.3188   3.4744   4.8205   2.4604   4.5759   20.819   8.0810   19.377   7.7680 1.442501 11.20907 
1 1 1    4   15   46 o   36.064   5.8207   13.450   4.3387   23.399   6.9937   7.2248   5.5320   46.339   7.5463   25.789   8.8643 20.54984 11.64145 
1 1 1    4   15   47 o   21.868   6.2422   3.7469   4.2292   4.6100   5.6942   2.6849   6.3161   22.478   8.7709   21.257   8.8843 1.221870 12.48439 
1 1 1    4   15   48 o   28.651   6.8941   10.466   5.4589   14.885   6.4764  -0.3787   10.145   34.679   9.1888   22.623   10.280 12.05592 13.78815 
1 1 1    4   15   49 f   16.386   5.3152  -4.7311   4.2629 -11.4527   5.9930   2.1526   6.0649   12.797   6.3289   19.974   8.5410 -7.177027 10.63031 
1 1 1    4   15   50 o   19.551   6.0124   1.6271   4.4537  -0.6770   6.2679   3.9767   6.3295   17.813   8.0907   21.290   8.8957 -3.476637 12.02471 
1 1 1    4   15   51 o   21.654   6.3257   4.4123   4.5067   6.5388   6.4281   2.3565   6.3202   23.486   9.2774   19.822   8.6017 3.663780 12.65149 
1 1 1    4   15   52 o   32.035   6.6131   14.300   4.7859   19.555   6.8014   9.1456   6.7356   38.258   9.0243   25.813   9.6692 12.44528 13.22616 
1 1 1    4   16    0 o  515.594   5.1233  2648.76   52.526  2782.06   79.196  2544.07   70.185  527.101   7.5158  504.086   6.9646 0.000000 0.000000 
1 1 1    4   16    1 o  552.172   3.1353  3048.80   34.611  3107.25   49.812  2994.23   48.126  557.285   4.4692  547.060   4.3986 10.22491 6.270655 
1 1 1    4   16    2 o  595.710   3.1729  3547.99   37.351  3534.25   49.122  3566.83   57.508  594.366   4.1323  597.053   4.8160 -2.687195 6.345879 
1 1 1    4   16    3 o  315.729   1.7819  998.209   11.172  1007.36   14.970  986.709   16.784  317.366   2.3584  314.091   2.6718 3.275574 3.563766 
1 1 1    4   16    4 o  191.953   1.1820  367.767   4.5329  384.992   6.5950  352.342   6.2408  196.205   1.6806  187.701   1.6624 8.503845 2.363935 
1 1 1    4   16    5 o  390.754   1.9925  1527.05   15.571  1516.85   21.862  1537.55   22.182  389.430   2.8069  392.077   2.8287 -2.646790 3.985048 
1 1 1    4   16    6 o  464.641   3.0348  2151.31   27.514  2198.52   44.274  2121.60   35.119  468.756   4.7226  460.527   3.8129 8.229187 6.069670 
1 1 1    4   16    7 o  269.424   2.4088  731.731   11.633  713.380   21.913  738.933   13.727  267.037   4.1029  271.812   2.5250 -4.775238 4.817667 
1 1 1    4   16    8 f  376.225   2.5395  1413.86   18.717  1425.96   29.683  1405.87   24.115  377.548   3.9311  374.901   3.2162 2.646576 5.079069 
1 1 1    4   16    9 o  958.243   6.0148  9195.54  112.919  9214.64  178.733  9182.86  145.673  958.899   9.3197  957.587   7.6063 1.312317 12.02962 
1 1 1    4   16   10 o  686.719   5.5383  4728.26   65.925  4712.80  131.552  4733.45   76.181  685.703   9.5925  687.734   5.5385 -2.031738 11.07661 
1 1 1    4   16   11 o  1055.02   6.2719 11167.93  125.031 11109.95  215.326 11197.43  153.574  1052.60   10.228  1057.45   7.2615 -4.852295 12.54382 
1 1 1    4   16   12 o  385.559   2.8921  1486.93   22.293  1476.06   31.051  1498.50   32.026  384.107   4.0419  387.012   4.1376 -2.904633 5.784160 
1 1 1    4   16   13 f  494.488   2.9087  2440.45   28.715  2351.17   39.215  2543.65   42.163  484.767   4.0448  504.210   4.1811 -19.44333 5.817363 
1 1 1    4   16   14 f  309.101   1.8625  950.881   11.279  932.605   14.490  978.980   17.967  305.358   2.3727  312.844   2.8716 -7.486694 3.724976 
1 1 1    4   16   15 o  377.173   2.1259  1420.66   15.864  1438.98   24.356  1407.15   20.907  379.275   3.2109  375.072   2.7870 4.202820 4.251782 
1 1 1    4   16   16 o  445.175   2.2800  1982.47   20.300  1987.86   28.800  1977.14   28.618  445.776   3.2304  444.573   3.2185 1.203094 4.560072 
1 1 1    4   16   17 o  185.387   1.4240  344.516   5.2538  352.340   7.1321  335.234   7.7688  187.695   1.8999  183.079   2.1217 4.615967 2.848041 
1 1 1    4   16   18 o  321.187   1.8890  1032.80   12.059  1039.83   16.208  1024.09   18.049  322.417   2.5135  319.956   2.8206 2.460754 3.777991 
1 1 1    4   16   19 o  216.741   1.6065  471.235   6.8131  463.386   10.772  476.469   8.7961  215.226   2.5025  218.257   2.0151 -3.030655 3.212917 
1 1 1    4   16   20 o   42.832   2.9674   18.201   2.5303   20.263   3.8032   16.563   3.3892   44.989   4.2267   40.675   4.1661 4.313854 5.934824 
1 1 1    4   16   21 o  136.038   1.6139  184.863   4.2515  184.068   5.3720  186.195   6.9549  135.654   1.9800  136.423   2.5490 -0.7695160 3.227710 
1 1 1    4   16   22 o  147.820   1.4567  218.419   4.2916  216.734   5.8197  220.427   6.3537  147.197   1.9768  148.443   2.1401 -1.244995 2.913429 
1 1 1    4   16   23 o  108.525   1.4806  117.876   3.2120  115.879   4.5932  119.786   4.4933  107.625   2.1339  109.426   2.0531 -1.800758 2.961226 
1 1 1    4   16   24 o  106.232   1.5170  112.878   3.2214  108.011   4.5180  117.911   4.5946  103.902   2.1742  108.561   2.1161 -4.658730 3.033967 
1 1 1    4   16   25 o  228.766   1.6015  522.031   7.2336  533.539   11.216  513.837   9.4649  230.908   2.4287  226.624   2.0882 4.283981 3.203043 
1 1 1    4   16   26 o  209.507   1.7427  441.852   7.0213  448.896   8.8318  429.754   11.575  211.812   2.0848  207.201   2.7932 4.611404 3.485435 
1 1 1    4   16   27 o  100.697   1.5992  101.583   3.2171   98.149   4.6039  104.861   4.4974   99.029   2.3245  102.364   2.1968 -3.334702 3.198312 
1 1 1    4   16   28 o   36.398   4.0548   12.884   2.8725   15.186   4.7693   11.573   3.5983   38.853   6.1376   33.944   5.3004 4.909222 8.109544 
1 1 1    4   16   29 o  195.771   1.5808  383.274   6.0967  385.578   9.4920  381.655   7.9543  196.256   2.4183  195.285   2.0366 0.9704437 3.161605 
1 1 1    4   16   30 o   46.866   3.0044   22.130   2.8046   20.686   4.0629   23.445   3.8764   45.390   4.4755   48.342   4.0094 -2.951538 6.008750 
1 1 1    4   16   31 o   81.386   2.2652   66.380   3.6863   64.649   5.2035   68.124   5.2229   80.318   3.2393   82.453   3.1672 -2.134666 4.530364 
1 1 1    4   16   32 o   60.072   2.4847   36.190   2.9849   36.339   4.2562   36.047   4.1873   60.192   3.5356   59.952   3.4922 0.2399902 4.969465 
1 1 1    4   16   33 o  130.491   1.5583  170.527   4.0594  169.930   5.9176  171.056   5.5792  130.270   2.2713  130.711   2.1342 -0.4411316 3.116623 
1 1 1    4   16   34 o  130.661   1.6101  170.766   4.1946  173.667   6.2029  168.321   5.6938  131.676   2.3554  129.647   2.1959 2.028488 3.220190 
1 1 1    4   16   35 o   84.221   2.0309   71.082   3.4161   71.985   4.9787   70.279   4.6959   84.720   2.9383   83.721   2.8045 0.9994812 4.061895 
1 1 1    4   16   36 o  127.863   1.6980  163.996   4.3308  160.746   6.3232  166.868   5.9437  126.659   2.4962  129.067   2.3026 -2.408646 3.395982 
1 1 1    4   16   37 o  167.049   1.8513  279.936   6.1835  275.561   8.8039  284.196   8.6870  165.754   2.6557  168.345   2.5801 -2.591003 3.702681 
1 1 1    4   16   38 o  108.305   2.1727  118.193   4.6654  114.551   7.0183  121.078   6.2450  106.772   3.2866  109.838   2.8428 -3.065956 4.345485 
1 1 1    4   16   39 o   31.809   5.6640   10.842   3.6038   10.885   5.1016   10.800   5.0915   31.871   8.0071   31.748   8.0131 0.1233025 11.32804 
1 1 1    4   16   40 o   45.664   4.3255   21.156   3.9288   18.287   5.3486   24.519   5.7898   42.290   6.3238   49.038   5.9034 -6.748444 8.651023 
1 1 1    4   16   41 o   54.520   3.1291   30.416   3.3692   25.082   4.7832   35.669   4.7465   49.663   4.8156   59.378   3.9968 -9.715366 6.258199 
1 1 1    4   16   42 o   41.070   3.9634   17.855   3.0761   13.157   4.3553   22.532   4.3454   35.122   6.4405   47.019   4.6209 -11.89669 7.926706 
1 1 1    4   16   43 o   15.959   4.9001  -0.4380   2.9438  -1.8397   4.2691   0.8328   4.0648   14.936   6.7403   16.982   7.1143 -2.046394 9.800269 
1 1 1    4   16   44 o   35.378   4.6730   15.412   3.2940   3.9386   4.8803   25.014   4.4643   21.436   8.1771   49.320   4.5259 -27.88369 9.346017 
1 1 1    4   16   45 o   17.078   5.1822   0.3295   3.1900   1.3093   4.5486  -0.6188   4.4750   18.024   7.5369   16.131   7.1146 1.893198 10.36444 
1 1 1    4   16   46 o   46.438   5.9092   23.801   4.9705   25.812   8.9432   22.903   5.9790   46.574   9.8987   46.302   6.4566 0.2719383 11.81830 
1 1 1    4   16   47 o   32.285   6.3432   12.594   4.4656   7.8823   6.2588   17.480   6.3733   26.225   9.3872   38.344   8.5336 -12.11844 12.68631 
1 1 1    4   16   48 o   22.902   5.9662   4.3453   3.7625   9.8003   5.9904   0.7913   4.8353   28.266   9.2272   17.537   7.5656 10.72884 11.93234 
1 1 1    4   16   49 o   13.822   4.7697 -11.0214   4.4295  -3.3114   6.1665 -19.2406   6.3669   16.342   7.6385   11.302   5.7143 5.039787 9.539354 
1 1 1    4   16   50 o   23.380   6.5195   6.2791   4.5036   5.3847   6.2481   7.2463   6.4972   22.436   9.0428   24.323   9.3939 -1.886948 13.03908 
1 1 1    4   16   51 o   13.712   4.7636  -9.6138   4.5122  -9.1559   6.3558 -10.0792   6.4070   13.836   6.7800   13.589   6.6932 0.2467613 9.527199 
1 1 1    4   16   52 o   15.935   5.3242  -3.4812   4.4707  -5.6656   6.1359  -1.0095   6.5271   14.577   7.0323   17.294   7.9959 -2.717143 10.64838 
1 1 1    4   17    0 o  363.211   2.6578  1318.65   19.288  1350.54   27.924  1289.56   26.674  367.406   3.8011  359.016   3.7158 0.000000 0.000000 
1 1 1    4   17    1 o  425.444   2.6308  1823.30   21.323  1853.21   26.516  1768.56   35.871  430.439   3.0801  420.449   4.2657 9.989624 5.261533 
1 1 1    4   17    2 o  140.241   1.1251  196.605   3.1386  197.468   4.6945  195.908   4.2205  140.518   1.6704  139.963   1.5077 0.5552216 2.250226 
1 1 1    4   17    3 o  611.351   3.2409  3742.66   39.296  3713.91   59.421  3765.01   52.386  609.242   4.8767  613.460   4.2697 -4.218140 6.481711 
1 1 1    4   17    4 o  380.195   2.3433  1444.62   16.948  1449.93   28.853  1441.82   20.941  380.713   3.7894  379.678   2.7577 1.035156 4.686635 
1 1 1    4   17    5 o  426.940   2.6042  1823.60   21.145  1822.69   35.980  1824.08   26.135  426.837   4.2148  427.044   3.0600 -0.2064209 5.208418 
1 1 1    4   17    6 o   93.136   1.0793   86.686   2.0088   88.230   2.9085   85.278   2.7778   93.928   1.5483   92.343   1.5041 1.584503 2.158564 
1 1 1    4   17    7 o  486.089   3.1625  2366.24   30.192  2352.06   47.335  2375.97   39.201  484.837   4.8816  487.341   4.0219 -2.504303 6.325004 
1 1 1    4   17    8 o  476.440   2.9617  2259.33   26.483  2304.47   46.520  2237.69   32.212  479.906   4.8468  472.973   3.4053 6.933289 5.923486 
1 1 1    4   17    9 o  137.837   2.2011  192.824   4.7208  185.623   10.844  194.507   5.2437  136.215   3.9805  139.460   1.8800 -3.244034 4.402148 
1 1 1    4   17   10 o  370.911   2.4162  1369.91   16.854  1394.57   29.474  1357.92   20.544  373.361   3.9472  368.461   2.7877 4.899475 4.832367 
1 1 1    4   17   11 o  210.590   1.7268  442.998   6.9023  445.342   11.810  441.782   8.5062  211.007   2.7985  210.173   2.0236 0.8335266 3.453527 
1 1 1    4   17   12 o  428.450   2.8769  1835.42   24.203  1843.14   38.071  1830.19   31.354  429.183   4.4353  427.716   3.6652 1.467560 5.753795 
1 1 1    4   17   13 o  349.254   2.2182  1220.24   15.492  1216.28   22.050  1224.09   21.771  348.695   3.1618  349.814   3.1119 -1.118866 4.436301 
1 1 1    4   17   14 o  532.756   3.4710  2845.32   36.361  2814.26   56.723  2866.98   47.374  530.244   5.3488  535.268   4.4252 -5.023621 6.942052 
1 1 1    4   17   15 o  454.932   2.3241  2070.14   21.145  2052.72   29.663  2088.12   30.149  452.988   3.2742  456.876   3.2995 -3.888153 4.648291 
1 1 1    4   17   16 o  331.833   1.8054  1101.14   11.980  1115.78   17.126  1087.12   16.765  333.992   2.5638  329.675   2.5427 4.316895 3.610816 
1 1 1    4   17   17 o  300.574   1.8024  905.270   10.789  921.854   14.676  885.764   15.916  303.580   2.4171  297.569   2.6744 6.010620 3.604829 
1 1 1    4   17   18 o  365.530   1.9505  1336.70   14.260  1335.16   20.184  1338.24   20.148  365.319   2.7625  365.742   2.7544 -0.4226074 3.901087 
1 1 1    4   17   19 o  259.891   2.5316   0.0000   0.0000  ?   ?   675.707   13.159  ?   ?   259.891   2.5316      ?      ? 
1 1 1    4   17   20 o  235.865   1.4905  556.308   7.0300  566.711   10.055  546.357   9.8331  238.021   2.1121  233.708   2.1037 4.313217 2.981046 
1 1 1    4   17   21 o  183.127   1.5607  335.478   5.7157  339.398   8.0905  331.571   8.0761  184.195   2.1962  182.058   2.2180 2.136978 3.121329 
1 1 1    4   17   22 o  190.000   1.5649  360.567   5.8282  358.227   7.5173  364.095   9.2280  189.236   1.9862  190.764   2.4187 -1.527756 3.129717 
1 1 1    4   17   23 o  334.759   1.8446  1121.36   12.349  1126.53   17.589  1116.33   17.342  335.519   2.6211  333.999   2.5962 1.519958 3.689195 
1 1 1    4   17   24 o  216.732   1.4561  469.764   6.3087  475.649   9.0843  464.283   8.7678  218.042   2.0831  215.423   2.0350 2.618729 2.912177 
1 1 1    4   17   25 o  190.335   1.4064  362.267   5.3483  366.379   7.7579  358.541   7.3832  191.363   2.0270  189.308   1.9500 2.054428 2.812741 
1 1 1    4   17   26 o  169.146   1.6952  286.480   5.6963  285.181   8.5568  287.514   7.6336  168.793   2.5347  169.499   2.2518 -0.7060699 3.390476 
1 1 1    4   17   27 o  151.645   1.4370  229.762   4.3532  237.054   6.3442  223.273   5.9844  153.914   2.0610  149.376   2.0031 4.537933 2.874032 
1 1 1    4   17   28 o  117.451   1.8578  139.166   4.3253  148.347   5.8678  128.242   6.4007  121.737   2.4100  113.166   2.8280 8.571098 3.715621 
1 1 1    4   17   29 f   54.150   3.3353   27.777   3.3092   33.653   6.2987   25.537   3.8891   57.841   5.4449   50.460   3.8537 7.380943 6.670687 
1 1 1    4   17   30 o   52.201   3.0726   27.341   3.2071   28.128   4.5871   26.589   4.4856   52.936   4.3328   51.466   4.3578 1.469677 6.145203 
1 1 1    4   17   31 o  127.645   1.6920  162.976   4.2782  161.971   5.6633  164.311   6.5291  127.198   2.2262  128.091   2.5486 -0.8937378 3.383971 
1 1 1    4   17   32 o   54.711   2.6998   29.971   2.9501   31.409   4.3137   28.708   4.0435   55.938   3.8557   53.483   3.7802 2.455219 5.399670 
1 1 1    4   17   33 o  102.153   1.7366  104.510   3.5446  104.865   5.1298  104.185   4.9035  102.316   2.5068  101.991   2.4039 0.3252258 3.473183 
1 1 1    4   17   34 o  123.757   1.6461  153.622   4.0682  148.616   5.8533  158.301   5.6582  121.797   2.4029  125.717   2.2504 -3.920250 3.292124 
1 1 1    4   17   35 o   32.214   4.9222   10.951   3.0775   10.944   4.4440   10.959   4.2659   32.183   7.0950   32.244   6.8244 -0.6116867E-01 9.844335 
1 1 1    4   17   36 o   86.323   2.1431   74.907   3.6916   71.483   5.3208   78.085   5.1260   84.406   3.1519   88.240   2.9046 -3.833733 4.286158 
1 1 1    4   17   37 o  123.976   2.0542  153.478   4.9485  151.013   6.2693  157.551   8.0595  122.713   2.5545  125.238   3.2177 -2.524300 4.108379 
1 1 1    4   17   38 o   30.893   5.6429   10.607   3.4748   7.9318   5.8961   12.031   4.3011   28.000   9.1543   33.786   6.6006 -5.786623 11.28576 
1 1 1    4   17   39 o   30.023   5.4526   7.6332   3.6152   17.595   6.0333   2.0522   4.5157   40.710   7.6907   19.337   7.7314 21.37253 10.90513 
1 1 1    4   17   40 o   37.570   4.4195   14.706   3.2161   12.354   4.4937   17.175   4.6047   34.096   6.8309   41.044   5.6094 -6.948227 8.838951 
1 1 1    4   17   41 o   65.153   2.6056   42.918   3.3916   45.689   4.8452   40.257   4.7492   67.230   3.6034   63.077   3.7646 4.153885 5.211243 
1 1 1    4   17   42 o   34.665   4.9846   13.021   3.3545   14.167   4.4398   11.496   5.1207   37.007   5.9985   32.323   7.9626 4.684090 9.969205 
1 1 1    4   17   43 o   92.906   2.1407   87.486   3.9470   84.803   5.9093   89.647   5.3035   91.550   3.2273   94.261   2.8132 -2.710342 4.281322 
1 1 1    4   17   44 o   54.280   3.2652   29.995   3.5112   32.700   5.4285   28.050   4.6040   56.290   4.8219   52.269   4.4041 4.021309 6.530427 
1 1 1    4   17   45 o   27.707   5.7767   8.5940   3.5511   5.6671   4.9675   11.653   5.0785   23.472   8.3668   31.942   7.9674 -8.469492 11.55345 
1 1 1    4   17   46 o   18.169   5.7679  -2.5087   4.0670  -4.8509   4.8939   2.7192   7.3115   13.914   6.5812   22.423   9.4744 -8.509312 11.53583 
1 1 1    4   17   47 o   24.762   6.9762   4.4508   4.9521   11.390   8.8883   1.3271   5.9635   30.021   11.135   19.502   8.4075 10.51957 13.95230 
1 1 1    4   17   48 o   45.493   6.3415   26.684   5.4129   19.377   8.6746   31.342   6.9270   37.796   10.884   53.189   6.5116 -15.39327 12.68304 
1 1 1    4   17   49 o   16.713   5.6039  -4.6490   4.9632  -1.6712   5.9082 -11.7889   9.1486   16.829   7.7109   16.597   8.1337 0.2319107 11.20777 
1 1 1    4   17   50 o   24.098   6.4945   6.6247   4.5604   2.8528   6.3713   10.587   6.5304   20.302   8.7200   27.893   9.6269 -7.591017 12.98907 
1 1 1    4   17   51 o   24.216   6.3009   6.2192   4.6647   12.927   6.4685  -1.0489   6.7332   30.506   9.5511   17.926   8.2209 12.58017 12.60188 
1 1 1    4   18    0 o  157.831   1.6082  249.083   5.0722  241.161   7.0617  257.524   7.2901  155.239   2.2756  160.422   2.2732 0.000000 0.000000 
1 1 1    4   18    1 o   84.861   1.8614   70.850   2.5795   70.011   2.8963   74.071   5.6727   83.669   1.7308   86.053   3.2960 -2.383423 3.722830 
1 1 1    4   18    2 o  374.172   2.0763  1399.88   15.392  1403.74   23.442  1396.95   20.408  374.620   3.1288  373.724   2.7304 0.8959351 4.152650 
1 1 1    4   18    3 o  142.931   1.2526  203.052   3.5039  210.287   5.6074  198.418   4.4879  145.006   1.9335  140.856   1.5931 4.149521 2.505276 
1 1 1    4   18    4 o  265.254   1.5755  705.285   8.3369  674.882   12.063  733.087   11.535  259.767   2.3218  270.740   2.1303 -10.97296 3.151059 
1 1 1    4   18    5 o  224.872   1.3311  505.703   5.9865  511.463   8.4916  500.013   8.4409  226.145   1.8775  223.600   1.8875 2.545792 2.662250 
1 1 1    4   18    6 o  412.921   2.1063  1705.32   17.394  1717.42   24.729  1693.47   24.472  414.370   2.9839  411.472   2.9737 2.898163 4.212676 
1 1 1    4   18    7 o   75.486   2.4732   0.0000   0.0000  ?   ?    56.991   3.7338  ?   ?    75.486   2.4732      ?      ? 
1 1 1    4   18    8 o  312.875   2.1210  974.937   12.518  991.779   21.755  966.600   15.306  314.874   3.4546  310.876   2.4618 3.997711 4.242002 
1 1 1    4   18    9 o  232.262   2.4129  531.203   8.6942  553.070   20.445  526.375   9.6060  235.109   4.3481  229.414   2.0936 5.695496 4.825834 
1 1 1    4   18   10 o  244.415   1.8520  597.287   8.5827  598.228   14.705  596.802   10.570  244.552   3.0065  244.277   2.1635 0.2749939 3.704031 
1 1 1    4   18   11 o  142.967   1.8408  205.217   5.2382  194.883   7.6750  214.230   7.1669  139.583   2.7492  146.351   2.4485 -6.768402 3.681519 
1 1 1    4   18   12 o  292.363   2.0609  857.975   11.427  845.594   19.489  864.462   14.106  290.737   3.3516  293.989   2.3991 -3.252380 4.121739 
1 1 1    4   18   13 o  818.230   5.1762  6706.27   83.010  6710.40  131.184  6703.52  107.202  818.295   8.0157  818.166   6.5513 0.1294556 10.35238 
1 1 1    4   18   14 o  594.679   3.8431  3537.42   44.755  3552.85   70.974  3527.24   57.665  595.694   5.9572  593.664   4.8567 2.029724 7.686123 
1 1 1    4   18   15 o  482.015   2.6595  2326.86   25.379  2340.41   33.637  2308.95   38.670  483.664   3.4773  480.365   4.0251 3.299103 5.319069 
1 1 1    4   18   16 o  391.840   2.2025  1539.71   17.179  1577.12   23.355  1495.60   25.358  397.047   2.9410  386.632   3.2793 10.41602 4.404958 
1 1 1    4   18   17 o  551.907   2.7722  3044.20   30.568  2956.61   42.069  3142.17   44.491  543.515   3.8701  560.299   3.9703 -16.78400 5.544440 
1 1 1    4   18   18 o  415.633   2.1630  1728.36   17.979  1713.65   25.254  1743.47   25.602  413.841   3.0512  417.426   3.0666 -3.585205 4.325952 
1 1 1    4   18   19 o  118.497   1.9872  139.850   4.0602  141.753   8.2023  139.233   4.6729  119.013   3.4460  117.981   1.9803 1.031410 3.974459 
1 1 1    4   18   20 o  421.923   2.1996  1781.40   18.561  1773.04   26.180  1789.85   26.318  420.927   3.1099  422.918   3.1115 -1.990509 4.399135 
1 1 1    4   18   21 o  338.028   1.9937  1142.45   13.343  1136.76   17.644  1150.06   20.395  337.061   2.6173  338.996   3.0081 -1.935333 3.987339 
1 1 1    4   18   22 o  166.005   1.5449  274.833   4.9894  271.977   6.3414  279.472   8.0837  164.886   1.9230  167.124   2.4185 -2.238190 3.089772 
1 1 1    4   18   23 f  104.120   1.4772  108.361   3.0747  111.891   4.4325  105.087   4.2687  105.753   2.0957  102.488   2.0826 3.265678 2.954478 
1 1 1    4   18   24 o  227.647   1.4847  518.484   6.7591  519.482   9.6312  517.516   9.4879  227.862   2.1134  227.432   2.0859 0.4299469 2.969394 
1 1 1    4   18   25 o  118.558   1.6932  139.795   3.8448  143.704   6.4861  137.678   4.7740  119.814   2.7067  117.302   2.0349 2.512764 3.386351 
1 1 1    4   18   26 o  288.761   1.8276  836.682   10.499  855.655   14.227  813.993   15.557  292.381   2.4329  285.140   2.7280 7.240692 3.655252 
1 1 1    4   18   27 o  109.908   1.6521  121.088   3.6229  123.934   4.9903  117.916   5.2682  111.280   2.2422  108.536   2.4269 2.743294 3.304180 
1 1 1    4   18   28 o  335.467   2.1889  1127.39   14.685  1121.98   20.610  1132.95   20.928  334.654   3.0793  336.280   3.1117 -1.625885 4.377787 
1 1 1    4   18   29 o  132.833   2.5716  170.109   5.0380  187.163   12.791  166.977   5.4810  136.506   4.6852  129.161   2.1218 7.344543 5.143238 
1 1 1    4   18   30 o  201.212   1.6068  404.812   6.4152  401.445   8.5364  409.180   9.7241  200.266   2.1313  202.159   2.4051 -1.893753 3.213513 
1 1 1    4   18   31 o   21.367   5.1551   4.2353   2.6469   4.7272   3.8500   3.7943   3.6450   22.199   7.3973   20.536   7.1821 1.663260 10.31029 
1 1 1    4   18   32 o   33.193   4.7747   11.583   3.0858   12.982   4.1334   9.8211   4.6380   35.875   5.7609   30.511   7.6161 5.363331 9.549469 
1 1 1    4   18   33 o  112.705   1.6829  127.422   3.7877  120.538   5.3938  134.118   5.3201  109.691   2.4586  115.718   2.2987 -6.027046 3.365860 
1 1 1    4   18   34 o  143.653   1.5621  206.740   4.4864  205.278   6.4175  208.137   6.2744  143.152   2.2415  144.153   2.1763 -1.000458 3.124201 
1 1 1    4   18   35 o  139.023   1.6295  193.584   4.5278  194.107   6.5278  193.100   6.2856  139.200   2.3448  138.846   2.2635 0.3533325 3.259059 
1 1 1    4   18   36 o  120.573   1.9926  146.132   4.7886  142.338   7.0166  149.439   6.5515  119.087   2.9460  122.059   2.6838 -2.972237 3.985154 
1 1 1    4   18   37 o   64.477   2.8842   41.758   3.7135   38.919   5.1046   44.950   5.4124   62.153   4.1065   66.802   4.0511 -4.649399 5.768412 
1 1 1    4   18   38 o   93.439   2.1798   87.668   4.0634   86.975   5.5436   88.473   5.9736   93.055   2.9787   93.823   3.1834 -0.7684937 4.359680 
1 1 1    4   18   39 o   81.807   2.4069   67.079   3.8987   69.276   5.9914   65.465   5.1344   82.931   3.6123   80.684   3.1818 2.247841 4.813791 
1 1 1    4   18   40 o   62.330   2.9255   39.116   3.6184   40.932   5.5219   37.749   4.7901   63.553   4.3443   61.107   3.9194 2.446163 5.851085 
1 1 1    4   18   41 o   50.575   3.7539   27.764   3.5626   34.993   4.7696   18.640   5.3583   58.725   4.0609   42.426   6.3148 16.29877 7.507895 
1 1 1    4   18   42 o   24.883   5.5958   6.5783   3.1373   6.1225   4.5037   7.0079   4.3727   24.252   8.0007   25.514   7.8257 -1.261978 11.19167 
1 1 1    4   18   43 o   29.454   5.7911   10.022   3.5558   7.7664   5.7951   11.383   4.5031   26.822   9.0756   32.085   7.1958 -5.262995 11.58210 
1 1 1    4   18   44 o   25.636   5.7350   6.9261   3.4505   3.9296   4.7581   10.250   5.0112   21.234   8.0816   30.037   8.1394 -8.803217 11.47009 
1 1 1    4   18   45 o   23.811   6.1307   5.2142   3.7109   3.6011   4.6631   8.0002   6.1283   20.665   7.9630   26.958   9.3237 -6.292402 12.26134 
1 1 1    4   18   46 o   54.583   4.9877   30.359   5.2316   23.640   6.4232   43.600   9.0168   46.385   6.9238   62.781   7.1811 -16.39615 9.975339 
1 1 1    4   18   47 o   28.350   7.1542   10.128   5.2203   5.2498   9.9657   11.973   6.1284   25.610   10.950   31.091   9.2107 -5.480850 14.30839 
1 1 1    4   18   48 o   36.320   6.8735   17.123   4.9852   17.649   8.2319   16.818   6.2646   35.823   10.688   36.816   8.6460 -0.9926071 13.74710 
1 1 1    4   18   49 o   27.633   7.5183   9.8838   5.3801   8.9070   6.2480   12.685   10.581   26.149   9.3772   29.117   11.754 -2.967886 15.03656 
1 1 1    4   18   50 o   29.922   5.9002   10.286   4.5779   0.5712   6.2242   21.734   6.7569   18.435   8.2355   41.408   8.4514 -22.97322 11.80037 
1 1 1    4   18   51 o   19.003   5.9065   0.9391   4.4900  -2.8600   6.2409   5.0155   6.4646   16.224   7.6061   21.782   9.0385 -5.558308 11.81307 
1 1 1    4   19    0 o  245.909   2.9274  608.225   14.288  633.868   19.354  577.508   21.182  251.655   3.8473  240.162   4.4133 0.000000 0.000000 
1 1 1    4   19    1 o  362.194   2.1602  1311.73   15.644  1294.93   21.820  1329.50   22.441  359.809   3.0322  364.578   3.0777 -4.768982 4.320457 
1 1 1    4   19    2 o  273.306   1.9194  748.130   10.440  736.315   15.487  757.972   14.135  271.323   2.8540  275.289   2.5673 -3.966644 3.838785 
1 1 1    4   19    3 o  300.992   1.6378  905.943   9.8583  916.558   14.061  895.681   13.826  302.726   2.3224  299.258   2.3100 3.467194 3.275594 
1 1 1    4   19    4 o  117.321   1.1655  137.505   2.7316  147.114   3.9276  128.504   3.8015  121.286   1.6191  113.355   1.6768 7.930832 2.330942 
1 1 1    4   19    5 o  378.279   1.9606  1431.26   14.833  1434.06   20.977  1428.46   20.978  378.650   2.7699  377.909   2.7756 0.7409058 3.921281 
1 1 1    4   19    6 f  113.557   1.3753  128.943   2.9747  129.038   5.0467  128.893   3.6824  113.587   2.2215  113.527   1.6218 0.6038666E-01 2.750549 
1 1 1    4   19    7 o  579.437   3.0974  3358.67   35.547  3364.80   54.202  3354.03   47.087  579.878   4.6736  578.996   4.0663 0.8818970 6.194897 
1 1 1    4   19    8 o  577.791   4.6106  3314.00   42.027  3390.19   96.254  3296.05   46.715  581.621   8.2746  573.962   4.0695 7.659119 9.221168 
1 1 1    4   19    9 o  509.869   3.1575  2608.14   30.531  2579.97   52.121  2622.86   37.670  507.714   5.1329  512.025   3.6785 -4.311188 6.314928 
1 1 1    4   19   10 o  475.328   2.9875  2235.62   26.471  2329.57   47.344  2192.90   31.928  482.464   4.9065  468.193   3.4097 14.27036 5.974952 
1 1 1    4   19   11 o  360.159   2.5124  1299.66   17.780  1287.02   27.807  1308.39   23.124  358.661   3.8765  361.656   3.1970 -2.994171 5.024763 
1 1 1    4   19   12 o  225.702   1.9298  509.550   8.5772  509.499   13.352  509.585   11.192  225.688   2.9582  225.717   2.4791 -0.2911377E-01 3.859635 
1 1 1    4   19   13 o  348.240   2.4551  1218.71   16.906  1174.59   25.670  1252.50   22.466  342.636   3.7460  353.843   3.1745 -11.20673 4.910170 
1 1 1    4   19   14 o  120.003   2.0587  144.516   4.7984  142.118   7.7425  146.011   6.1142  119.187   3.2481  120.819   2.5303 -1.631882 4.117313 
1 1 1    4   19   15 o  178.221   2.0555  317.678   7.3255  322.546   10.474  313.016   10.250  179.557   2.9165  176.885   2.8973 2.672073 4.111014 
1 1 1    4   19   16 o   66.011   2.1627   42.304   2.5572   40.785   2.9838   46.507   4.9627   63.853   2.3365   68.169   3.6400 -4.316235 4.325354 
1 1 1    4   19   17 o  231.870   1.4575  537.776   6.7591  536.271   9.5323  539.299   9.5857  231.544   2.0584  232.197   2.0641 -0.6525574 2.915087 
1 1 1    4   19   18 o  231.712   1.7291  534.952   7.6455  544.321   12.973  529.966   9.4637  233.246   2.7809  230.177   2.0557 3.069077 3.458254 
1 1 1    4   19   19 o   66.997   1.8683   44.891   2.4972   44.664   3.4095   45.153   3.6676   66.816   2.5515   67.178   2.7298 -0.3619385 3.736531 
1 1 1    4   19   20 o  253.664   1.8230  642.877   9.2139  654.362   13.687  633.358   12.460  255.728   2.6760  251.601   2.4762 4.126816 3.645910 
1 1 1    4   19   21 o  177.594   1.3624  315.275   4.8362  322.286   6.9829  308.813   6.7044  179.489   1.9452  175.698   1.9079 3.790665 2.724705 
1 1 1    4   19   22 o  227.621   1.6288  519.803   7.3007  526.577   9.5575  510.313   11.312  229.418   2.0830  225.824   2.5047 3.594543 3.257652 
1 1 1    4   19   23 o  231.480   1.7729  535.705   8.1844  542.808   12.076  529.672   11.130  232.892   2.5927  230.068   2.4189 2.823669 3.545892 
1 1 1    4   19   24 o   18.388   4.7610   2.7145   2.2879   2.5561   3.1861   2.8833   3.2874   18.058   6.6726   18.719   6.7930 -0.6614037 9.522036 
1 1 1    4   19   25 f   97.381   1.6775   94.570   3.2346   92.572   4.2626   97.282   4.9664   96.178   2.2160   98.583   2.5189 -2.405228 3.354905 
1 1 1    4   19   26 o  107.308   1.6149  115.369   3.4567  117.065   4.7403  113.442   5.0517  108.155   2.1914  106.461   2.3726 1.693710 3.229761 
1 1 1    4   19   27 o  209.625   1.5814  439.914   6.5729  439.219   9.9680  440.448   8.7430  209.465   2.3794  209.784   2.0838 -0.3185883 3.162873 
1 1 1    4   19   28 o   16.265   4.8461   0.2709   2.6971  -0.5005   4.0206   0.9020   3.6367   15.911   6.8818   16.620   6.8250 -0.7094793 9.692264 
1 1 1    4   19   29 o  128.615   1.6228  164.756   4.1492  158.444   5.5270  172.907   6.2805  125.813   2.1965  131.418   2.3895 -5.605034 3.245699 
1 1 1    4   19   30 o   50.156   3.3013   24.886   3.2098   26.868   5.3163   23.750   4.0265   51.675   5.1440   48.637   4.1394 3.038059 6.602638 
1 1 1    4   19   31 o  147.377   1.5056  217.394   4.4350  219.083   6.3949  215.829   6.1561  147.926   2.1615  146.828   2.0964 1.097504 3.011129 
1 1 1    4   19   32 o   79.448   2.2362   62.106   3.5065   56.394   4.5347   70.601   5.5301   75.000   3.0231   83.896   3.2958 -8.896454 4.472323 
1 1 1    4   19   33 o   77.252   2.1588   59.981   3.3285   57.088   4.7839   62.696   4.6342   75.433   3.1709   79.071   2.9304 -3.637413 4.317629 
1 1 1    4   19   34 o   79.269   2.1067   62.986   3.3386   65.323   4.7864   60.771   4.6592   80.701   2.9655   77.837   2.9930 2.864731 4.213332 
1 1 1    4   19   35 o   87.840   2.0374   77.386   3.5792   77.930   5.0611   76.842   5.0625   88.150   2.8708   87.530   2.8919 0.6194000 4.074805 
1 1 1    4   19   36 o  182.662   1.6874  333.571   6.1349  325.660   8.2388  343.416   9.1913  180.257   2.2853  185.068   2.4832 -4.810944 3.374772 
1 1 1    4   19   37 o  127.782   1.8829  164.677   4.7676  170.789   6.3952  157.031   7.1531  130.498   2.4503  125.066   2.8597 5.431999 3.765898 
1 1 1    4   19   38 o   19.760   5.6154   1.8641   3.3830   3.1655   5.1543   0.8793   4.4839   21.494   8.3533   18.026   7.5067 3.467724 11.23073 
1 1 1    4   19   39 o   51.352   4.3977   26.498   4.3010   28.659   7.4170   25.404   5.2792   52.732   7.0327   49.972   5.2822 2.759769 8.795462 
1 1 1    4   19   40 o   27.617   5.3867   8.2519   3.0794   7.4574   4.3882   9.0227   4.3225   26.390   7.7872   28.843   7.4448 -2.453709 10.77338 
1 1 1    4   19   41 o   48.994   3.7079   25.073   3.5476   27.303   4.6847   22.076   5.4321   51.752   4.5261   46.235   5.8744 5.516880 7.415776 
1 1 1    4   19   42 o   58.269   2.8185   34.610   3.2701   30.687   4.5938   38.640   4.6560   54.864   4.1866   61.675   3.7747 -6.810875 5.636954 
1 1 1    4   19   43 o   45.619   3.9433   21.735   3.5889   20.024   5.0712   23.451   5.0797   43.742   5.7967   47.495   5.3476 -3.752995 7.886598 
1 1 1    4   19   44 o   59.081   3.2133   36.083   3.7939   34.258   5.3325   37.954   5.3989   57.529   4.6346   60.632   4.4522 -3.103294 6.426614 
1 1 1    4   19   45 o   32.469   5.9616   12.172   3.8360   11.781   4.8967   12.794   6.1718   32.096   7.7127   32.841   9.0927 -0.7454796 11.92319 
1 1 1    4   19   46 o   27.833   6.9679   8.9920   4.7432   7.7081   5.9936   11.144   7.7588   25.853   9.1929   29.814   10.474 -3.961618 13.93582 
1 1 1    4   19   47 o   38.244   6.0238   17.683   4.4875   17.504   6.2400   17.874   6.4581   38.120   8.4103   38.367   8.6263 -0.2471199 12.04763 
1 1 1    4   19   48 o   19.477   6.0797   0.8173   4.7726  -3.5538   7.7643   3.4719   6.0506   18.123   8.4943   20.831   8.7004 -2.708580 12.15939 
1 1 1    4   19   49 o   18.981   5.9191   0.8518   4.5048   3.4750   6.1616  -2.1605   6.6027   20.666   8.7130   17.296   8.0143 3.369768 11.83826 
1 1 1    4   19   50 o   31.349   6.7322   13.610   4.5977   14.317   6.4337   12.873   6.5727   32.329   9.3939   30.368   9.6459 1.961287 13.46435 
1 1 1    4   19   51 o   20.652   6.0833   3.4178   4.4972  -1.8561   6.2558   9.0584   6.4696   16.401   7.6760   24.904   9.4396 -8.502571 12.16667 
1 1 1    4   20    0 o   98.618   2.7314  104.038   4.6080  111.128   5.4065   85.213   8.8101  105.318   2.5701   91.918   4.8204 0.000000 0.000000 
1 1 1    4   20    1 f  495.956   2.6847  2460.00   26.361  2455.31   34.874  2466.24   40.265  495.421   3.5196  496.491   4.0549 -1.070892 5.369388 
1 1 1    4   20    2 o  419.191   2.3086  1758.93   19.188  1766.66   25.544  1748.91   29.069  420.259   3.0391  418.124   3.4761 2.134155 4.617239 
1 1 1    4   20    3 o  193.839   1.5959  373.560   5.7688  369.684   6.9744  381.955   10.265  192.262   1.8138  195.416   2.6264 -3.154099 3.191810 
1 1 1    4   20    4 o  601.719   3.4242  3623.31   41.208  3622.84   58.214  3623.79   58.338  601.680   4.8377  601.759   4.8473 -0.7861328E-01 6.848321 
1 1 1    4   20    5 o  557.153   2.9866  3106.68   32.961  3111.15   43.713  3100.80   50.183  557.639   3.9195  556.667   4.5074 0.9716187 5.973181 
1 1 1    4   20    6 o  552.250   2.9672  3044.29   32.346  3007.33   42.335  3096.11   50.138  548.258   3.8609  556.242   4.5068 -7.984497 5.934473 
1 1 1    4   20    7 o  519.229   3.1823  2689.34   31.033  2673.36   37.806  2722.35   54.336  516.931   3.6568  521.527   5.2093 -4.596558 6.364650 
1 1 1    4   20    8 o  611.346   3.9132  3735.75   46.899  3768.79   74.218  3713.80   60.511  613.532   6.0484  609.160   4.9668 4.371948 7.826349 
1 1 1    4   20    9 o  401.444   3.0188  1611.70   24.214  1594.19   33.434  1631.02   35.116  399.156   4.1881  403.732   4.3489 -4.575623 6.037647 
1 1 1    4   20   10 o  236.426   2.1919  558.407   10.333  550.070   14.024  568.307   15.282  234.500   2.9901  238.351   3.2058 -3.850281 4.383873 
1 1 1    4   20   11 o  495.147   3.2638  2449.99   31.642  2470.91   50.256  2436.25   40.729  496.859   5.0574  493.436   4.1270 3.422852 6.527623 
1 1 1    4   20   12 o  130.644   1.8171  170.455   4.5474  171.651   7.6323  169.796   5.6621  130.994   2.9132  130.294   2.1728 0.7002411 3.634289 
1 1 1    4   20   13 o  185.663   1.8775  344.780   6.8465  345.035   10.750  344.606   8.8803  185.715   2.8943  185.611   2.3922 0.1041870 3.754917 
1 1 1    4   20   14 o  140.938   1.9411  198.861   5.3710  197.966   8.4337  199.471   6.9663  140.666   2.9978  141.211   2.4666 -0.5449829 3.882126 
1 1 1    4   20   15 o  165.235   1.8022  271.280   5.6340  278.817   9.7568  267.509   6.9008  166.935   2.9223  163.535   2.1099 3.400162 3.604403 
1 1 1    4   20   16 o  212.261   1.7690  450.693   7.5093  445.901   10.564  455.587   10.676  211.121   2.5020  213.402   2.5014 -2.280853 3.537919 
1 1 1    4   20   17 o   80.000   1.9493   65.211   2.6501   66.307   3.0460   61.798   5.3757   81.419   1.8706   78.581   3.4205 2.838852 3.898575 
1 1 1    4   20   18 o  381.986   2.0253  1460.02   15.472  1459.89   21.888  1460.14   21.875  381.969   2.8651  382.003   2.8632 -0.3326416E-01 4.050534 
1 1 1    4   20   19 o  326.634   1.8059  1067.10   11.793  1081.91   16.940  1053.18   16.428  328.830   2.5758  324.438   2.5318 4.391632 3.611749 
1 1 1    4   20   20 o  241.769   2.0320  584.658   9.4333  586.284   15.729  583.745   11.789  242.004   3.2498  241.535   2.4404 0.4684448 4.064056 
1 1 1    4   20   21 o  291.273   1.6829  848.830   9.8030  839.390   13.778  858.509   13.951  289.633   2.3785  292.913   2.3814 -3.279572 3.365767 
1 1 1    4   20   22 o  101.332   1.4977  102.779   3.0336  106.408   4.2835   99.127   4.2969  103.129   2.0768   99.536   2.1584 3.592613 2.995309 
1 1 1    4   20   23 o   75.435   2.0580   56.961   2.9078   56.944   3.5384   56.996   5.1033   75.433   2.3454   75.437   3.3824 -0.4135132E-02 4.116044 
1 1 1    4   20   24 o  180.838   1.3913  327.203   5.0314  326.108   7.0640  328.331   7.1681  180.532   1.9564  181.145   1.9786 -0.6131897 2.782516 
1 1 1    4   20   25 o  142.507   1.9468  203.206   5.5488  203.206   5.5488  ?   ?   142.507   1.9468  ?   ?       ?      ? 
1 1 1    4   20   26 o  278.251   1.6629  774.950   9.2539  769.382   13.011  780.649   13.164  277.240   2.3466  279.262   2.3569 -2.021423 3.325876 
1 1 1    4   20   27 o  235.811   1.6528  557.869   7.7373  546.471   11.610  566.974   10.377  233.622   2.4849  237.999   2.1802 -4.376251 3.305688 
1 1 1    4   20   28 o   55.538   2.7932   31.126   2.9998   30.206   4.8763   31.686   3.8050   54.851   4.4451   56.225   3.3837 -1.374187 5.586402 
1 1 1    4   20   29 o  254.817   1.7446  649.443   8.8078  644.734   11.664  655.691   13.435  253.766   2.2982  255.868   2.6253 -2.101379 3.489138 
1 1 1    4   20   30 f   73.689   2.4737   54.962   3.5049   52.629   5.7540   56.338   4.4194   72.402   3.9737   74.977   2.9472 -2.574806 4.947319 
1 1 1    4   20   31 o  134.345   1.5545  180.652   4.1759  183.998   5.9835  177.474   5.8307  135.557   2.2070  133.133   2.1898 2.423828 3.109034 
1 1 1    4   20   32 o   95.694   1.8301   91.825   3.4968   85.264   4.9234   98.503   4.9672   92.237   2.6689   99.152   2.5048 -6.915642 3.660225 
1 1 1    4   20   33 o   94.744   1.9237   89.979   3.6423   90.401   5.2603   89.591   5.0483   94.953   2.7699   94.535   2.6701 0.4178543 3.847319 
1 1 1    4   20   34 o  137.574   1.6072  189.705   4.4192  183.981   6.2970  195.261   6.2035  135.523   2.3232  139.626   2.2215 -4.103119 3.214376 
1 1 1    4   20   35 o   89.005   2.2972   79.576   4.0890   80.182   5.8264   78.987   5.7400   89.337   3.2609   88.672   3.2366 0.6649017 4.594476 
1 1 1    4   20   36 o   31.155   5.1275   10.346   3.1422   11.559   4.4281   9.1162   4.4596   33.042   6.9230   29.267   7.5656 3.775793 10.25505 
1 1 1    4   20   37 o   87.414   2.8032   77.155   4.8194   77.809   6.2863   76.223   7.5061   87.928   3.5747   86.900   4.3188 1.028297 5.606329 
1 1 1    4   20   38 o   36.346   4.5415   13.712   3.2237   15.120   4.6349   12.392   4.4867   38.493   6.0205   34.199   6.8011 4.294338 9.083018 
1 1 1    4   20   39 o   46.422   4.6778   24.079   3.7199   18.853   6.6546   26.454   4.4863   41.764   8.2607   51.079   4.3916 -9.314163 9.355526 
1 1 1    4   20   40 o   22.614   5.2239   4.5798   3.0381   8.5115   4.2784   0.5807   4.3149   27.986   7.4927   17.242   7.2813 10.74393 10.44789 
1 1 1    4   20   41 o   40.220   3.8349   16.650   3.0771   18.323   4.4391   15.103   4.2693   42.197   5.2599   38.242   5.5819 3.955544 7.669715 
1 1 1    4   20   42 o   27.780   5.7676   8.4844   3.3696   7.8557   4.3779   9.3983   5.2780   26.635   7.7522   28.926   8.5419 -2.290726 11.53517 
1 1 1    4   20   43 o   57.214   3.2942   33.774   3.7683   33.584   5.3867   33.956   5.2736   57.033   4.7224   57.396   4.5940 -0.3631821 6.588340 
1 1 1    4   20   44 o   44.511   4.5747   20.621   3.9914   18.757   5.0779   23.635   6.4567   42.123   6.0275   46.900   6.8835 -4.776997 9.149494 
1 1 1    4   20   45 o   43.889   5.0904   21.597   4.3171   24.753   6.0872   18.404   6.1235   47.839   6.3623   39.939   7.9481 7.899426 10.18088 
1 1 1    4   20   46 o   17.649   5.6878  -2.2005   4.5321   0.8044   5.6671  -7.5326   7.5490   18.700   8.1304   16.598   7.9563 2.102442 11.37567 
1 1 1    4   20   47 o   29.272   6.5459   10.918   4.3107   11.791   5.9519   9.9560   6.2515   30.505   9.0853   28.038   9.4262 2.466530 13.09184 
1 1 1    4   20   48 o   24.151   9.2597   0.0000   0.0000  ?   ?    7.0388   6.2842  ?   ?    24.151   9.2597      ?      ? 
1 1 1    4   20   49 o   19.452   5.9549   1.0870   4.4331  -2.9013   6.0536   5.6991   6.5099   16.153   7.5572   22.751   9.2051 -6.597599 11.90985 
1 1 1    4   20   50 o   26.555   7.3033   9.2322   5.1407   8.0713   6.0335   12.308   9.8201   24.844   9.1820   28.266   11.360 -3.422565 14.60657 
1 1 1    4   21    0 o  372.370   2.7642  1386.94   20.577  1366.31   28.738  1408.66   29.477  369.528   3.8894  375.211   3.9290 0.000000 0.000000 
1 1 1    4   21    1 o  308.186   2.1485  949.105   12.204  952.574   22.087  947.581   14.642  308.573   3.5788  307.799   2.3784 0.7733459 4.297088 
1 1 1    4   21    2 o  331.821   1.7845  1099.93   11.832  1071.75   16.311  1131.22   17.189  327.342   2.4914  336.300   2.5556 -8.958130 3.569040 
1 1 1    4   21    3 o  318.281   1.8848  1015.48   11.867  1028.78   15.721  997.877   18.093  320.714   2.4509  315.849   2.8641 4.864990 3.769636 
1 1 1    4   21    4 o  715.420   3.5113  5120.79   50.228  5054.03   70.077  5191.33   72.031  710.630   4.9306  720.210   5.0007 -9.579773 7.022667 
1 1 1    4   21    5 o  218.030   1.3630  475.371   5.9433  482.373   8.4557  468.535   8.3552  219.617   1.9251  216.443   1.9301 3.173187 2.726062 
1 1 1    4   21    6 o  307.956   1.9168  948.603   11.806  952.615   16.702  944.597   16.690  308.607   2.7060  307.305   2.7155 1.301697 3.833609 
1 1 1    4   21    7 o  232.594   1.6088  541.045   7.4834  544.133   10.672  538.058   10.496  233.246   2.2878  231.941   2.2627 1.305359 3.217697 
1 1 1    4   21    8 o  305.955   1.7283  935.733   10.312  938.712   16.547  933.841   13.185  306.346   2.7007  305.564   2.1574 0.7820129 3.456656 
1 1 1    4   21    9 o  240.390   1.6370  576.399   7.4577  573.064   9.1681  582.923   12.822  239.372   1.9150  241.408   2.6556 -2.035736 3.274093 
1 1 1    4   21   10 o  195.648   1.7747  385.827   6.6608  372.269   11.020  393.630   8.3608  192.912   2.8563  198.384   2.1072 -5.472137 3.549498 
1 1 1    4   21   11 f  135.917   1.9437  184.179   5.2406  189.505   7.9864  180.152   6.9448  137.635   2.9013  134.200   2.5875 3.434525 3.887495 
1 1 1    4   21   12 o  314.319   2.9270   0.0000   0.0000  ?   ?   988.409   18.400  ?   ?   314.319   2.9270      ?      ? 
1 1 1    4   21   13 o  419.302   2.7063  1757.70   21.414  1765.54   37.070  1753.78   26.233  419.943   4.4137  418.660   3.1330 1.282196 5.412638 
1 1 1    4   21   14 o  271.351   2.0218  733.635   10.326  745.698   18.022  727.741   12.599  272.981   3.3010  269.720   2.3355 3.260742 4.043689 
1 1 1    4   21   15 o  336.022   2.9309  1136.23   16.039  1120.32   34.886  1140.50   18.061  334.411   5.2160  337.633   2.6746 -3.222382 5.861811 
1 1 1    4   21   16 o  308.674   1.8247  953.472   11.256  946.597   16.195  959.899   15.657  307.594   2.6325  309.753   2.5274 -2.159515 3.649300 
1 1 1    4   21   17 o  157.633   1.4815  243.876   4.3807  235.533   5.2962  261.949   7.7950  153.454   1.7257  161.813   2.4086 -8.359116 2.963021 
1 1 1    4   21   18 o  122.222   1.4773  148.554   3.1458  147.646   3.6379  151.247   6.2634  121.497   1.4971  122.947   2.5472 -1.449692 2.954573 
1 1 1    4   21   19 o  372.014   2.1439  1386.99   15.825  1399.42   21.144  1371.17   23.862  373.934   2.8272  370.095   3.2237 3.838348 4.287828 
1 1 1    4   21   20 o  255.452   1.7302  654.108   8.6733  647.119   13.617  658.878   11.251  254.286   2.6776  256.619   2.1921 -2.333008 3.460447 
1 1 1    4   21   21 o   41.848   2.6337   17.620   2.1941   19.123   3.0587   16.027   3.1491   43.699   3.4997   39.998   3.9366 3.701820 5.267370 
1 1 1    4   21   22 o  112.984   1.3918  127.338   3.1385  122.131   4.2736  133.434   4.6242  110.485   1.9340  115.483   2.0021 -4.997398 2.783685 
1 1 1    4   21   23 o   83.515   1.9053   69.171   3.0475   67.617   3.7773   72.069   5.1577   82.196   2.2978   84.833   3.0399 -2.637199 3.810610 
1 1 1    4   21   24 o  274.463   1.7538  754.916   9.5701  762.424   12.889  745.691   14.286  276.001   2.3350  272.925   2.6173 3.075836 3.507506 
1 1 1    4   21   25 o   84.270   1.8151   70.693   2.9943   69.186   3.8386   73.034   4.7852   83.139   2.3085   85.401   2.8016 -2.261795 3.630191 
1 1 1    4   21   26 o  150.533   1.4939  227.123   4.4819  222.724   6.5862  230.917   6.1165  149.167   2.2076  151.898   2.0134 -2.731216 2.987860 
1 1 1    4   21   27 o  141.250   1.6264  199.427   4.5912  191.206   6.3500  208.433   6.6461  138.204   2.2973  144.295   2.3030 -6.091064 3.252899 
1 1 1    4   21   28 o  103.932   1.7917  108.155   3.7238  110.727   5.2958  105.639   5.2372  105.155   2.5181  102.709   2.5496 2.445877 3.583431 
1 1 1    4   21   29 o   71.839   2.0843   51.989   2.9725   44.847   4.2116   59.077   4.1960   66.886   3.1484   76.791   2.7321 -9.904633 4.168517 
1 1 1    4   21   30 o  119.459   1.5596  142.659   3.7217  138.464   5.1154  147.378   5.4249  117.597   2.1750  121.320   2.2358 -3.722382 3.119172 
1 1 1    4   21   31 o   35.265   4.1118   12.751   2.8321   11.759   3.9774   13.771   4.0337   33.585   6.1504   36.945   5.4591 -3.359627 8.223677 
1 1 1    4   21   32 o  146.360   1.5731  214.450   4.6032  207.582   6.4290  221.676   6.5940  143.955   2.2330  148.764   2.2163 -4.808609 3.146121 
1 1 1    4   21   33 o  130.096   1.8061  169.261   4.6557  167.114   6.1595  172.123   7.1107  129.153   2.3846  131.039   2.7132 -1.885544 3.612155 
1 1 1    4   21   34 o   67.659   2.6367   46.038   3.5347   46.082   4.6915   45.980   5.3757   67.722   3.4638   67.596   3.9763 0.1254730 5.273432 
1 1 1    4   21   35 o  129.547   1.6872  168.125   4.3698  162.686   6.0933  173.883   6.2700  127.391   2.3916  131.703   2.3804 -4.312737 3.374299 
1 1 1    4   21   36 o   18.561   5.5697   0.3146   3.5991  -0.0589   5.0163   0.7108   5.1670   18.082   7.7510   19.039   8.0006 -0.9568863 11.13947 
1 1 1    4   21   37 o   56.878   3.2048   32.771   3.6132   33.223   4.8195   32.190   5.4600   57.371   4.2003   56.386   4.8416 0.9851227 6.409645 
1 1 1    4   21   38 o   61.373   2.7537   38.021   3.3794   38.586   4.8373   37.483   4.7232   61.815   3.9127   60.930   3.8759 0.8850288 5.507421 
1 1 1    4   21   39 o   18.970   5.3428   0.9968   3.2079   4.8929   4.9109  -1.9029   4.2367   23.043   8.3085   14.898   6.7193 8.145772 10.68550 
1 1 1    4   21   40 o   37.897   4.7972   15.415   3.4469   14.441   5.4917   16.047   4.4277   36.328   7.7838   39.466   5.6095 -3.138241 9.594464 
1 1 1    4   21   41 o   33.395   4.6962   12.081   3.0242   11.644   4.3415   12.493   4.2151   32.717   6.8551   34.073   6.4205 -1.355881 9.392356 
1 1 1    4   21   42 o   24.817   6.1163   6.4222   3.7844   7.7670   5.0354   4.6766   5.7369   26.529   8.4444   23.104   8.8505 3.425503 12.23269 
1 1 1    4   21   43 o   35.373   5.1737   13.986   3.5406   12.570   4.9260   15.499   5.0925   33.362   7.5568   37.385   7.0685 -4.022915 10.34742 
1 1 1    4   21   44 o   24.769   6.3877   6.1909   4.1506   4.3313   5.6473   8.3756   6.1211   22.329   8.7302   27.208   9.3271 -4.878424 12.77540 
1 1 1    4   21   45 o   30.783   6.3777   11.586   4.1806   11.893   5.8208   11.259   6.0081   31.248   8.8890   30.318   9.1481 0.9298859 12.75550 
1 1 1    4   21   46 o   41.923   6.3193   19.889   4.9885   15.325   6.1486   28.679   8.5331   35.391   8.7296   48.455   9.1394 -13.06427 12.63859 
1 1 1    4   21   47 o   21.380   6.1164   3.3251   4.2693  -0.5895   5.8452   7.8013   6.2505   17.515   7.8966   25.245   9.3426 -7.729660 12.23274 
1 1 1    4   21   48 o   21.345   8.7572   0.0000   0.0000  ?   ?    4.3778   5.9820  ?   ?    21.345   8.7572      ?      ? 
1 1 1    4   21   49 o   19.100   5.8582   1.1124   4.3525   5.2107   6.1554  -2.9859   6.1555   22.019   8.9338   16.180   7.5802 5.838982 11.71631 
1 1 1    4   21   50 o   33.578   6.5576   18.348   5.1905   8.9324   9.4052   22.472   6.2241   24.943   10.650   42.212   7.6542 -17.26879 13.11518 
1 1 1    4   22    0 f  273.809   2.2234  750.134   12.171  749.980   17.321  750.285   17.106  273.780   3.1642  273.838   3.1244 0.000000 0.000000 
1 1 1    4   22    1 o  365.567   1.9292  1336.66   14.105  1345.67   20.041  1327.81   19.854  366.788   2.7319  364.346   2.7247 2.442566 3.858369 
1 1 1    4   22    2 o  354.898   2.0558  1260.54   14.422  1255.55   22.126  1264.23   19.017  354.279   3.1227  355.518   2.6746 -1.238556 4.111508 
1 1 1    4   22    3 o  172.621   1.3657  298.197   4.6829  299.571   6.2745  296.470   7.0360  173.072   1.8127  172.171   2.0433 0.9006958 2.731475 
1 1 1    4   22    4 o  345.512   2.1591  1193.44   14.915  1224.67   21.419  1164.04   20.782  349.896   3.0607  341.127   3.0461 8.769287 4.318228 
1 1 1    4   22    5 o  298.569   1.6660  891.522   9.9476  902.424   14.147  880.858   13.991  300.375   2.3548  296.764   2.3572 3.610931 3.331920 
1 1 1    4   22    6 o  280.494   1.7248  787.011   9.5895  786.387   14.565  787.489   12.741  280.392   2.5972  280.596   2.2703 -0.2044373 3.449592 
1 1 1    4   22    7 o  173.094   1.2777  299.528   4.4222  308.356   6.3233  291.077   6.1870  175.590   1.8006  170.599   1.8133 4.990845 2.555418 
1 1 1    4   22    8 o   71.478   1.5765   49.807   2.2215   59.165   3.5227   43.628   2.8624   76.911   2.2901   66.045   2.1671 10.86595 3.152920 
1 1 1    4   22    9 o  321.560   2.0750  1034.74   13.314  1039.12   18.246  1029.76   19.473  322.293   2.8306  320.828   3.0348 1.464905 4.149991 
1 1 1    4   22   10 o  137.502   1.3178  190.603   3.3841  193.373   4.1226  184.881   5.9256  139.051   1.4824  135.954   2.1793 3.096878 2.635657 
1 1 1    4   22   11 o  284.749   2.1663  810.102   12.092  817.098   19.137  805.452   15.601  285.756   3.3485  283.742   2.7492 2.013489 4.332537 
1 1 1    4   22   12 o  264.707   1.9792  698.785   9.9154  707.998   17.100  694.119   12.170  265.997   3.2144  263.418   2.3100 2.579224 3.958364 
1 1 1    4   22   13 o   67.532   2.7775   43.125   3.5776   54.107   6.3079   37.916   4.3438   73.514   4.2903   61.551   3.5286 11.96221 5.554951 
1 1 1    4   22   14 o  262.707   2.5333  671.087   10.591  723.488   24.288  658.785   11.769  268.791   4.5181  256.622   2.2930 12.16873 5.066630 
1 1 1    4   22   15 o  235.211   1.9094  546.516   8.3843  572.967   14.976  534.439   10.119  239.283   3.1293  231.139   2.1889 8.143250 3.818894 
1 1 1    4   22   16 o  217.114   1.4812  470.764   6.4133  461.692   8.7078  481.519   9.4810  214.835   2.0266  219.394   2.1607 -4.559479 2.962431 
1 1 1    4   22   17 o  234.211   1.4677  550.080   6.8409  563.166   9.2870  534.558   10.115  237.268   1.9571  231.153   2.1879 6.115250 2.935477 
1 1 1    4   22   18 o  169.854   1.8919  287.543   6.3197  295.083   9.9413  282.429   8.1869  171.704   2.8949  168.004   2.4365 3.700439 3.783787 
1 1 1    4   22   19 o  304.074   1.7985  927.596   10.463  933.331   13.042  917.239   17.526  305.428   2.1350  302.720   2.8948 2.708191 3.596959 
1 1 1    4   22   20 o  135.057   1.6010  181.654   4.1323  185.416   6.9937  179.635   5.1220  136.115   2.5690  134.000   1.9112 2.115402 3.201987 
1 1 1    4   22   21 o  130.150   1.3369  169.249   3.4733  166.067   4.7474  172.913   5.0951  128.837   1.8424  131.463   1.9378 -2.625641 2.673897 
1 1 1    4   22   22 o   87.061   1.5912   75.552   2.7528   73.331   3.6667   78.422   4.1672   85.603   2.1417   88.519   2.3539 -2.915459 3.182377 
1 1 1    4   22   23 o   65.701   2.2379   43.877   2.7960   45.419   3.4882   41.104   4.6763   67.358   2.5893   64.044   3.6508 3.313545 4.475790 
1 1 1    4   22   24 o  110.904   1.5715  123.357   3.4199  124.445   4.4376  121.766   5.3666  111.516   1.9897  110.291   2.4330 1.225677 3.142935 
1 1 1    4   22   25 o   14.229   4.4399  -1.6123   2.4651  -3.0363   3.1883   0.5044   3.8871   11.793   5.5045   16.666   6.9679 -4.872668 8.879820 
1 1 1    4   22   26 o  229.522   1.6449  526.816   7.4750  531.318   11.432  523.454   9.8793  230.361   2.4814  228.684   2.1600 1.676804 3.289842 
1 1 1    4   22   27 o   30.981   4.1875   9.9502   2.4961   9.1374   3.4189   10.878   3.6527   29.593   5.9859   32.368   5.8574 -2.775814 8.374969 
1 1 1    4   22   28 o  163.777   1.5319  268.023   4.9908  273.316   7.4888  263.794   6.6940  165.220   2.2663  162.334   2.0618 2.886124 3.063863 
1 1 1    4   22   29 o  113.065   1.6962  127.681   3.8157  124.794   5.1152  131.304   5.7292  111.635   2.2910  114.495   2.5019 -2.859795 3.392439 
1 1 1    4   22   30 o  143.437   1.5274  206.019   4.3818  206.633   6.1912  205.403   6.2024  143.651   2.1549  143.222   2.1653 0.4289398 3.054884 
1 1 1    4   22   31 o  136.528   1.7844  186.577   4.7094  187.616   7.7330  185.964   5.9374  136.794   2.8265  136.262   2.1787 0.5311584 3.568738 
1 1 1    4   22   32 o  123.271   1.6517  152.231   4.0720  150.995   5.7345  153.488   5.7833  122.766   2.3355  123.775   2.3362 -1.009399 3.303427 
1 1 1    4   22   33 o  105.868   1.9583  112.997   4.1136  118.173   5.5595  106.734   6.1151  108.583   2.5600  103.154   2.9641 5.429367 3.916555 
1 1 1    4   22   34 o   17.575   5.1841  -0.6666   3.2024   3.3755   4.8632  -3.7611   4.2551   21.416   8.1646   13.734   6.3904 7.682148 10.36814 
1 1 1    4   22   35 o   25.044   5.5372   6.4191   3.0790   5.9895   4.2984   6.8718   4.4125   24.343   7.8074   25.746   7.8541 -1.402672 11.07447 
1 1 1    4   22   36 o   41.659   4.3250   17.580   3.4186   12.583   4.5321   24.178   5.2070   34.502   6.8102   48.817   5.3333 -14.31448 8.650038 
1 1 1    4   22   37 o   20.551   5.4191   3.3527   3.0019   4.1882   4.3615   2.6006   4.1381   21.739   7.8307   19.364   7.4931 2.374844 10.83823 
1 1 1    4   22   38 o   24.127   5.5190   5.7617   3.1241   8.0454   4.5172   3.6678   4.3254   27.360   7.8460   20.894   7.7639 6.466055 11.03799 
1 1 1    4   22   39 o   25.762   5.4394   6.5209   3.1803   10.724   4.8301   3.3043   4.2256   31.310   7.7460   20.214   7.6386 11.09589 10.87880 
1 1 1    4   22   40 o   73.114   2.6919   54.882   3.8170   51.660   6.0994   56.955   4.8937   71.183   4.2843   75.045   3.2605 -3.862160 5.383833 
1 1 1    4   22   41 o   19.517   5.2700   2.6806   3.0059   5.1330   4.2616   0.2524   4.2406   22.456   7.7743   16.578   7.1169 5.878635 10.53992 
1 1 1    4   22   42 o   37.430   4.8840   15.272   3.5682   16.444   4.9837   14.040   5.1112   39.390   6.3262   35.470   7.4426 3.920151 9.767935 
1 1 1    4   22   43 o   16.243   5.2376  -2.8822   3.6889  -4.5229   4.7313  -0.3386   5.8911   13.875   6.5318   18.612   8.1893 -4.736723 10.47515 
1 1 1    4   22   44 o   20.208   5.9579   2.3430   4.0116   2.9129   5.5581   1.7233   5.7960   20.610   8.4462   19.805   8.4051 0.8052368 11.91570 
1 1 1    4   22   45 o   19.933   5.8706   2.2754   3.9359   0.3514   5.5962   4.1587   5.5367   18.260   8.0083   21.605   8.5862 -3.345640 11.74122 
1 1 1    4   22   46 o   18.968   6.0234  -0.3844   4.8000   1.9620   5.8592  -5.1727   8.3698   19.613   8.3909   18.323   8.6441 1.289030 12.04686 
1 1 1    4   22   47 o   25.885   6.5503   8.6455   4.3356   9.5841   5.8290   7.4832   6.4864   27.102   9.1021   24.668   9.4221 2.434103 13.10051 
1 1 1    4   22   48 o   25.482   6.8262   8.4628   4.9532   5.2607   7.8099   10.618   6.4065   23.027   9.7638   27.937   9.5423 -4.909985 13.65236 
1 1 1    4   22   49 o   21.198   6.5557   3.1762   5.3127  -0.3279   9.0601   5.0125   6.5586   20.380   9.4220   22.015   9.1177 -1.634666 13.11133 
1 1 1    4   23    0 o  817.523   5.6546  6693.56   92.436  6687.60  130.682  6699.52  130.766  817.159   7.9979  817.887   7.9959 0.000000 0.000000 
1 1 1    4   23    1 o  672.008   3.3139  4519.06   44.534  4476.82   62.385  4562.95   63.593  668.810   4.6639  675.207   4.7092 -6.397400 6.627827 
1 1 1    4   23    2 o  318.224   1.9100  1010.17   11.960  1028.31   18.746  997.708   15.532  320.620   2.9234  315.828   2.4589 4.792023 3.819974 
1 1 1    4   23    3 o  674.346   3.3257  4551.23   44.851  4581.95   63.773  4521.17   63.091  676.596   4.7128  672.096   4.6936 4.500305 6.651348 
1 1 1    4   23    4 f  470.339   2.3928  2211.80   22.496  2171.70   31.203  2255.22   32.464  465.904   3.3486  474.774   3.4189 -8.869995 4.785643 
1 1 1    4   23    5 o  692.969   4.1788  4823.25   54.792  4852.01   67.451  4767.45   93.950  696.194   4.8443  689.744   6.8105 6.450378 8.357641 
1 1 1    4   23    6 f  134.050   1.3723  179.158   3.6646  185.837   5.4698  173.719   4.9363  136.309   2.0064  131.791   1.8728 4.517441 2.744614 
1 1 1    4   23    7 o  444.985   2.2803  1981.21   20.294  1984.13   28.654  1978.28   28.747  445.314   3.2173  444.656   3.2325 0.6577148 4.560694 
1 1 1    4   23    8 o  153.986   1.4151  237.132   4.3476  236.610   5.9440  237.734   6.3756  153.805   1.9323  154.167   2.0678 -0.3625336 2.830101 
1 1 1    4   23    9 o  107.665   1.5173  115.410   3.1867  113.566   4.0636  118.357   5.1358  106.556   1.9068  108.774   2.3608 -2.218109 3.034652 
1 1 1    4   23   10 o  313.815   1.9741  985.175   12.333  984.151   16.662  986.415   18.343  313.642   2.6562  313.988   2.9210 -0.3458557 3.948108 
1 1 1    4   23   11 o  462.687   2.3691  2141.55   21.918  2205.11   31.314  2080.52   30.688  469.415   3.3355  455.959   3.3652 13.45636 4.738118 
1 1 1    4   23   12 o  236.846   1.9021  560.826   8.5282  562.511   14.665  559.965   10.483  237.096   3.0926  236.597   2.2154 0.4998474 3.804216 
1 1 1    4   23   13 o  186.969   2.2146  341.695   6.8118  364.178   14.895  335.749   7.6597  190.731   3.9048  183.206   2.0905 7.525024 4.429125 
1 1 1    4   23   14 f  368.574   2.4637  1366.48   17.259  1337.93   29.250  1381.72   21.376  365.552   4.0008  371.596   2.8762 -6.044373 4.927396 
1 1 1    4   23   15 o  180.213   1.8075  326.296   6.1388  320.920   10.599  329.010   7.5303  179.074   2.9595  181.352   2.0762 -2.278503 3.615098 
1 1 1    4   23   16 o  599.993   4.2744   0.0000   0.0000  ?   ?   3606.52   51.292  ?   ?   599.993   4.2744      ?      ? 
1 1 1    4   23   17 o  367.698   1.9685  1351.67   14.441  1332.96   19.683  1373.49   21.253  364.954   2.6966  370.442   2.8686 -5.487762 3.937061 
1 1 1    4   23   18 o  306.167   2.1669  929.315   11.955  917.760   14.078  959.200   22.640  302.854   2.3243  309.479   3.6578 -6.624664 4.333791 
1 1 1    4   23   19 o  201.847   1.3838  408.260   5.5282  412.245   7.3286  402.999   8.4206  202.998   1.8051  200.695   2.0979 2.303177 2.767563 
1 1 1    4   23   20 f  197.023   1.4830  386.791   5.4138  384.125   6.5152  392.740   9.7312  195.953   1.6624  198.092   2.4562 -2.139374 2.965943 
1 1 1    4   23   21 o  131.805   1.8061  173.928   4.7596  172.651   6.8014  175.154   6.6628  131.329   2.5895  132.281   2.5184 -0.9524231 3.612173 
1 1 1    4   23   22 f   52.102   2.2356   26.971   2.3200   24.656   3.1168   29.848   3.4743   49.616   3.1409   54.589   3.1822 -4.973537 4.471242 
1 1 1    4   23   23 o   98.057   1.5695   95.521   3.0361   92.124   3.9480  100.438   4.7496   95.946   2.0574  100.169   2.3708 -4.223503 3.139022 
1 1 1    4   23   24 o   76.478   2.3703   58.283   3.2144   57.896   3.7532   59.349   6.2265   76.043   2.4678   76.913   4.0477 -0.8700867 4.740688 
1 1 1    4   23   25 o   98.702   1.7808   96.864   3.4578  101.221   5.4550   93.938   4.4707  100.535   2.7130   96.870   2.3076 3.664818 3.561655 
1 1 1    4   23   26 o   52.110   2.5718   27.773   2.6187   33.679   3.6433   21.462   3.7665   57.973   3.1422   46.247   4.0722 11.72624 5.143549 
1 1 1    4   23   27 o  106.589   1.7559  113.641   3.7325  112.021   5.0728  115.553   5.5114  105.767   2.3981  107.411   2.5656 -1.643951 3.511854 
1 1 1    4   23   28 o   69.783   2.1475   49.071   2.9759   42.557   4.2233   55.495   4.1940   65.147   3.2413   74.419   2.8178 -9.271309 4.294952 
1 1 1    4   23   29 o   67.099   2.1399   45.113   2.8687   44.598   3.9577   45.683   4.1640   66.699   2.9668   67.499   3.0845 -0.7997284 4.279748 
1 1 1    4   23   30 o   86.208   1.9458   74.596   3.3452   81.555   4.7519   67.760   4.7101   90.207   2.6339   82.208   2.8647 7.998833 3.891523 
1 1 1    4   23   31 o   63.372   3.0353   40.771   3.7777   38.388   5.8299   42.497   4.9598   61.718   4.7230   65.025   3.8138 -3.306610 6.070544 
1 1 1    4   23   32 o  116.714   1.7003  136.446   3.9686  138.792   5.6633  134.182   5.5629  117.700   2.4058  115.728   2.4034 1.971184 3.400659 
1 1 1    4   23   33 o  101.140   2.0489  102.224   4.1135   99.208   5.4570  106.193   6.2602   99.439   2.7439  102.841   3.0436 -3.402100 4.097865 
1 1 1    4   23   34 o   15.248   4.9441  -3.2251   3.3902  -2.6701   4.4207  -4.0175   5.2825   14.841   6.7552   15.655   7.2210 -0.8136730 9.888104 
1 1 1    4   23   35 o   93.488   2.1269   86.812   3.9461   95.617   6.0552   80.311   5.2027   97.549   3.1036   89.427   2.9089 8.122162 4.253752 
1 1 1    4   23   36 o   25.939   5.2825   6.4009   3.0404   10.929   4.7193   3.1878   3.9754   31.947   7.5054   19.931   7.4358 12.01616 10.56509 
1 1 1    4   23   37 o   60.369   2.7252   36.711   3.2760   41.783   4.7647   32.165   4.5115   64.335   3.7030   56.403   3.9993 7.932495 5.450427 
1 1 1    4   23   38 o   55.526   2.8822   31.317   3.1966   29.710   4.5427   32.893   4.4988   54.089   4.1993   56.963   3.9489 -2.874264 5.764358 
1 1 1    4   23   39 o   17.298   5.1789   0.3830   3.1625  -1.5361   4.7554   1.9048   4.2347   16.131   7.2025   18.466   7.4437 -2.334995 10.35779 
1 1 1    4   23   40 o   37.684   4.4185   15.085   3.2039   18.679   4.6442   11.822   4.4256   42.471   5.4675   32.897   6.9425 9.574280 8.836946 
1 1 1    4   23   41 o   26.335   5.7503   7.6079   3.4646   4.8547   5.0256   10.101   4.7828   22.691   8.3813   29.978   7.8750 -7.286438 11.50052 
1 1 1    4   23   42 o   42.448   4.3537   19.596   3.5223   15.468   5.0372   23.545   4.9272   37.395   6.9943   47.501   5.1864 -10.10641 8.707451 
1 1 1    4   23   43 o   49.414   5.4039   26.188   5.1305   24.155   6.3358   30.061   8.7439   47.259   6.7032   51.568   8.4780 -4.308727 10.80787 
1 1 1    4   23   44 o   20.459   6.0635   2.5178   4.1773   2.2665   6.0750   2.7431   5.7532   20.419   8.6323   20.498   8.5175 -0.7812500E-01 12.12702 
1 1 1    4   23   45 o   41.308   5.2502   19.547   4.2199   16.577   5.8400   22.793   6.1046   37.330   8.0516   45.286   6.7401 -7.955956 10.50036 
1 1 1    4   23   46 o   24.485   6.6094   7.1237   4.6493   9.0416   5.7248   3.4081   7.9683   26.692   9.0203   22.278   9.6627 4.413694 13.21871 
1 1 1    4   23   47 o   24.740   6.4873   7.5137   4.3901   4.8959   6.2082   10.132   6.2088   21.952   8.9495   27.529   9.3939 -5.577353 12.97454 
1 1 1    4   23   48 o   24.011   9.2844   0.0000   0.0000  ?   ?    7.1930   6.3505  ?   ?    24.011   9.2844      ?      ? 
1 1 1    4   23   49 o   18.219   6.0364  -1.1306   5.2038  -4.6115   9.9056   0.1962   6.1156   18.799   9.0362   17.639   8.0063 1.160007 12.07284 
1 1 1    4   24    0 o   87.585   2.2023   76.999   3.8463   74.907   5.3917   79.167   5.4885   86.368   3.1303   88.803   3.0985 0.000000 0.000000 
1 1 1    4   24    1 o  202.861   1.3684  411.572   5.5515  415.711   7.8987  407.531   7.8041  203.870   1.9372  201.854   1.9331 2.015839 2.736722 
1 1 1    4   24    2 o   83.207   1.6328   69.206   2.7159   70.758   3.9165   67.768   3.7694   84.105   2.3284   82.309   2.2898 1.795975 3.265637 
1 1 1    4   24    3 o  340.001   2.0087  1155.80   13.469  1160.87   20.882  1152.19   17.625  340.626   3.0653  339.375   2.5967 1.250336 4.017310 
1 1 1    4   24    4 o  174.736   1.4548  306.220   5.0125  310.455   6.5848  300.385   7.7294  176.180   1.8688  173.292   2.2302 2.888092 2.909624 
1 1 1    4   24    5 o  276.885   1.7241  765.461   9.4432  776.680   14.515  757.228   12.435  278.634   2.6047  275.136   2.2597 3.497589 3.448260 
1 1 1    4   24    6 o  158.560   1.4744  250.360   4.5104  247.298   5.6581  255.697   7.4701  157.242   1.7992  159.879   2.3362 -2.636841 2.948701 
1 1 1    4   24    7 o  257.406   1.6210  664.421   8.3003  679.805   11.246  646.009   12.302  260.693   2.1569  254.120   2.4205 6.572418 3.242080 
1 1 1    4   24    8 o  232.663   1.5330  541.855   7.0846  544.713   9.4937  538.264   10.643  233.360   2.0341  231.966   2.2940 1.393906 3.065987 
1 1 1    4   24    9 f  214.486   1.4707  459.095   6.2591  468.555   9.5108  451.867   8.3131  216.427   2.1972  212.545   1.9556 3.882111 2.941470 
1 1 1    4   24   10 o  295.156   1.8223  869.823   10.442  864.387   13.238  878.772   16.986  293.954   2.2518  296.358   2.8658 -2.403992 3.644654 
1 1 1    4   24   11 o  143.229   1.3298  206.699   3.6342  210.337   4.5287  200.120   6.0907  145.017   1.5614  141.440   2.1531 3.576920 2.659677 
1 1 1    4   24   12 o  432.215   2.3958  1866.79   20.580  1895.63   30.998  1844.06   27.519  435.176   3.5615  429.255   3.2055 5.920959 4.791613 
1 1 1    4   24   13 o  139.980   1.2877  195.863   3.4219  195.565   4.2192  196.435   5.8495  139.831   1.5087  140.129   2.0872 -0.2980042 2.575347 
1 1 1    4   24   14 o  390.948   2.5956  1520.44   18.974  1558.40   33.606  1502.67   22.988  394.418   4.2602  387.477   2.9664 6.940765 5.191275 
1 1 1    4   24   15 o  197.359   1.6684  384.011   6.3792  412.272   10.572  367.831   7.9997  202.972   2.6043  191.745   2.0860 11.22710 3.336766 
1 1 1    4   24   16 f  195.749   1.4689  383.068   5.7471  375.502   7.9624  391.295   8.3036  193.734   2.0550  197.764   2.0994 -4.030212 2.937743 
1 1 1    4   24   17 o  219.670   1.5768  483.730   6.6293  485.971   8.2633  479.684   11.105  220.403   1.8746  218.937   2.5361 1.466766 3.153689 
1 1 1    4   24   18 o  160.241   1.3245  255.905   4.0845  253.331   5.1088  260.466   6.8000  159.138   1.6052  161.344   2.1073 -2.206284 2.649015 
1 1 1    4   24   19 o  282.475   1.6392  798.401   9.2230  796.883   12.488  800.222   13.681  282.190   2.2126  282.761   2.4191 -0.5708618 3.278388 
1 1 1    4   24   20 o  152.854   1.3266  232.970   3.9281  230.592   4.9590  236.975   6.4355  151.821   1.6332  153.887   2.0910 -2.066177 2.653197 
1 1 1    4   24   21 o  119.933   1.5968  140.729   3.6742  133.169   4.5351  155.170   6.2678  115.363   1.9656  124.504   2.5171 -9.140900 3.193646 
1 1 1    4   24   22 o   39.936   3.6946   15.882   2.5860   15.728   2.9981   16.329   5.1105   39.607   3.7848   40.264   6.3463 -0.6564102 7.389221 
1 1 1    4   24   23 o  129.029   1.4991  167.209   3.8089  170.051   4.9923  163.251   5.8920  130.356   1.9149  127.702   2.3069 2.653870 2.998125 
1 1 1    4   24   24 o   17.620   5.2829   0.3639   3.1013   1.0361   3.7705  -1.0419   5.4527   17.035   6.9647   18.206   7.9454 -1.171234 10.56581 
1 1 1    4   24   25 o  117.955   1.4753  138.877   3.4750  132.566   4.7539  146.119   5.0923  115.086   2.0654  120.824   2.1073 -5.737831 2.950672 
1 1 1    4   24   26 o  108.986   1.5393  119.190   3.3475  125.729   4.6712  112.286   4.7994  112.071   2.0840  105.900   2.2660 6.170746 3.078649 
1 1 1    4   24   27 o   74.910   2.0144   56.258   3.0167   57.675   4.2427   54.808   4.2900   75.868   2.7961   73.953   2.9005 1.915222 4.028823 
1 1 1    4   24   28 o  109.678   1.6139  120.449   3.5354  120.135   4.8728  120.799   5.1373  109.531   2.2244  109.825   2.3389 -0.2942352 3.227720 
1 1 1    4   24   29 o   30.244   4.5204   9.4775   2.6366   8.3492   3.5085   10.941   3.9964   28.164   6.3760   32.324   6.4096 -4.159618 9.040817 
1 1 1    4   24   30 o  147.809   1.5286  218.856   4.5184  221.570   6.3706  216.108   6.4095  148.733   2.1416  146.884   2.1818 1.849396 3.057265 
1 1 1    4   24   31 o  103.770   1.8092  107.905   3.7537  107.851   5.2444  107.962   5.3750  103.746   2.5275  103.794   2.5893 -0.4804230E-01 3.618385 
1 1 1    4   24   32 o  158.824   1.6798  253.273   5.3112  257.449   7.2076  248.312   7.8565  160.279   2.2485  157.369   2.4962 2.909164 3.359559 
1 1 1    4   24   33 o   50.916   3.5671   26.248   3.6263   27.926   5.1184   24.557   5.1383   52.572   4.8680   49.261   5.2154 3.310886 7.134286 
1 1 1    4   24   34 o  115.661   2.1007  134.296   4.8440  133.586   6.5852  135.133   7.1507  115.348   2.8545  115.975   3.0828 -0.6274719 4.201449 
1 1 1    4   24   35 o   57.696   3.1406   34.009   3.5802   36.980   4.8498   30.451   5.3074   60.552   4.0046   54.840   4.8390 5.712376 6.281178 
1 1 1    4   24   36 o   40.643   4.2063   16.305   3.3565   13.793   4.2821   20.309   5.4054   36.742   5.8273   44.544   6.0675 -7.802216 8.412590 
1 1 1    4   24   37 o   22.524   5.1436   4.3294   3.0447   8.8837   4.2828  -0.3242   4.3292   28.620   7.4214   16.428   7.1239 12.19176 10.28723 
1 1 1    4   24   38 o   52.968   3.0489   28.680   3.2140   30.917   4.4610   26.266   4.6345   55.180   4.0422   50.755   4.5656 4.424961 6.097859 
1 1 1    4   24   39 o   23.912   5.4562   5.1962   3.1781   9.6263   4.8496   1.8616   4.2074   29.494   8.0138   18.329   7.4069 11.16452 10.91246 
1 1 1    4   24   40 o   52.046   3.4910   28.160   3.6122   25.482   5.2059   30.646   5.0163   49.533   5.2549   54.559   4.5971 -5.026379 6.981915 
1 1 1    4   24   41 o   35.056   5.7905   14.893   3.9524   10.361   6.9112   17.095   4.8181   29.900   9.9110   40.212   5.9908 -10.31220 11.58092 
1 1 1    4   24   42 o   25.291   6.2716   6.8611   3.9330   6.9794   5.5664   6.7432   5.5578   25.440   8.8776   25.142   8.8612 0.2980900 12.54322 
1 1 1    4   24   43 f   23.289   6.8438   2.6986   4.8413   0.2481   5.7354   8.7722   9.0293   18.502   8.1111   28.077   11.026 -9.574558 13.68767 
1 1 1    4   24   44 o   31.269   6.4200   12.063   4.2448   12.137   6.1986   11.998   5.8249   31.267   9.2634   31.270   8.8912 -0.2576828E-02 12.83993 
1 1 1    4   24   45 o   19.743   5.8735   2.0688   4.0273   4.7109   5.8114  -0.3725   5.5862   22.031   8.7837   17.455   7.7998 4.575974 11.74692 
1 1 1    4   24   46 f   26.667   6.8170   8.2027   4.3955   5.8029   5.2650   13.723   7.9850   22.494   8.5187   30.839   10.645 -8.344707 13.63400 
1 1 1    4   24   47 o   19.544   6.2110   1.0062   4.8865  -0.8309   8.6989   1.8532   5.9065   20.015   9.2452   19.073   8.2965 0.9425411 12.42200 
1 1 1    4   24   48 o   30.134   11.519   0.0000   0.0000  ?   ?    14.573   9.7005  ?   ?    30.134   11.519      ?      ? 
1 1 1    4   25    0 o  298.178   2.3789  889.510   14.180  876.866   19.828  902.747   20.288  296.010   3.3502  300.346   3.3784 0.000000 0.000000 
1 1 1    4   25    1 o  221.082   1.4225  488.879   6.2892  487.418   8.8394  490.376   8.9503  220.747   2.0022  221.416   2.0211 -0.6682739 2.844938 
1 1 1    4   25    2 o  292.737   1.6552  857.249   9.6904  859.149   13.697  855.345   13.712  293.061   2.3368  292.411   2.3447 0.6499329 3.310303 
1 1 1    4   25    3 o  355.768   1.9093  1266.16   13.585  1279.96   19.338  1252.72   19.088  357.681   2.7032  353.855   2.6972 3.825562 3.818642 
1 1 1    4   25    4 o   33.264   4.0850   12.632   2.4572   6.6619   3.8038   16.908   3.2189   25.431   7.1703   41.098   3.9161 -15.66775 8.170032 
1 1 1    4   25    5 o  286.506   1.6396  820.943   9.3936  834.411   13.417  807.992   13.156  288.810   2.3228  284.202   2.3146 4.608582 3.279121 
1 1 1    4   25    6 o  216.466   1.5759  467.665   6.6435  464.095   8.4642  473.395   10.722  215.401   1.9648  217.532   2.4644 -2.131302 3.151772 
1 1 1    4   25    7 o  107.187   2.5771  112.707   3.6550  111.959   3.9013  118.073   10.452  105.798   1.8438  108.575   4.8132 -2.776337 5.154248 
1 1 1    4   25    8 o  430.948   2.2269  1858.02   19.189  1839.00   26.793  1878.05   27.495  428.687   3.1250  433.209   3.1734 -4.522186 4.453753 
1 1 1    4   25    9 o   22.934   4.2406   5.4653   2.0391   3.4147   2.9105   7.4417   2.8575   19.113   6.4317   26.754   5.5285 -7.640215 8.481274 
1 1 1    4   25   10 o  221.341   1.4455  491.830   6.3573  507.216   8.5947  473.241   9.4468  225.182   1.9084  217.500   2.1717 7.681702 2.891041 
1 1 1    4   25   11 o  185.484   1.4088  344.651   5.2036  349.744   7.0687  338.627   7.6883  186.985   1.8902  183.983   2.0894 3.002258 2.817521 
1 1 1    4   25   12 o  109.701   1.5014  119.241   3.2456  114.037   4.2027  126.930   5.1088  106.768   1.9682  112.635   2.2678 -5.866951 3.002800 
1 1 1    4   25   13 o  136.619   1.8415  188.859   4.7671  180.170   8.0742  193.508   5.9065  134.164   3.0091  139.074   2.1235 -4.910385 3.682901 
1 1 1    4   25   14 o  172.940   1.4434  299.318   4.9905  303.589   6.9897  294.877   7.1275  174.200   2.0062  171.680   2.0758 2.520386 2.886859 
1 1 1    4   25   15 o  165.005   1.3145  272.028   4.2079  270.968   5.3323  273.778   6.8508  164.587   1.6199  165.423   2.0707 -0.8357086 2.629034 
1 1 1    4   25   16 f  222.177   1.4337  494.123   6.3012  495.599   8.3256  492.145   9.6410  222.574   1.8703  221.780   2.1735 0.7933044 2.867459 
1 1 1    4   25   17 o  297.407   1.8501  882.000   10.643  872.369   13.406  898.420   17.505  295.254   2.2703  299.560   2.9218 -4.306122 3.700154 
1 1 1    4   25   18 o  237.317   1.4901  563.555   7.0051  563.440   9.2869  563.706   10.670  237.300   1.9568  237.334   2.2479 -0.3388977E-01 2.980261 
1 1 1    4   25   19 o  137.790   1.3268  189.234   3.4956  187.495   4.3376  192.456   5.9042  136.902   1.5842  138.679   2.1287 -1.777344 2.653522 
1 1 1    4   25   20 o  100.088   1.4486   98.059   2.6999   94.472   3.2411  106.191   4.8805   97.175   1.6676  103.002   2.3691 -5.827026 2.897197 
1 1 1    4   25   21 o  141.504   1.6050  198.805   4.4892  190.438   5.8623  210.667   6.9804  137.941   2.1249  145.066   2.4059 -7.124588 3.209955 
1 1 1    4   25   22 o  145.787   1.4891  214.086   4.0916  216.861   5.0256  208.632   7.0465  147.219   1.7069  144.355   2.4407 2.864136 2.978298 
1 1 1    4   25   23 o   62.931   2.7142   37.829   3.0794   35.569   3.5913   44.107   5.9851   59.585   3.0135   66.277   4.5152 -6.691895 5.428460 
1 1 1    4   25   24 o  176.242   1.6795  309.902   5.8650  303.338   7.7454  318.724   8.9797  174.074   2.2247  178.409   2.5166 -4.334244 3.358975 
1 1 1    4   25   25 o  135.289   1.4339  183.189   3.8792  182.101   5.4300  184.324   5.5438  134.879   2.0129  135.698   2.0427 -0.8190460 2.867827 
1 1 1    4   25   26 o  123.692   1.6107  154.061   3.9174  158.195   5.1313  148.285   6.0651  125.708   2.0409  121.675   2.4923 4.033386 3.221354 
1 1 1    4   25   27 o  121.018   1.6057  146.680   3.8855  143.026   5.4906  150.346   5.4993  119.506   2.2972  122.530   2.2441 -3.024040 3.211387 
1 1 1    4   25   28 o   92.994   1.7899   86.785   3.3198   88.651   4.5579   84.676   4.8449   94.068   2.4227   91.920   2.6354 2.148216 3.579761 
1 1 1    4   25   29 f  107.094   1.6811  114.615   3.5928  110.653   4.8900  119.263   5.2963  105.093   2.3265  109.096   2.4273 -4.002716 3.362221 
1 1 1    4   25   30 o  139.009   1.6928  194.372   4.6346  198.315   6.0826  188.914   7.1561  140.720   2.1612  137.298   2.6061 3.422256 3.385636 
1 1 1    4   25   31 o   43.216   4.1905   20.108   3.3406   25.270   4.5266   13.934   4.9504   50.059   4.5213   36.373   7.0569 13.68647 8.381063 
1 1 1    4   25   32 o  112.528   2.3790  129.262   4.7984  122.655   8.9673  131.912   5.6800  110.355   4.0629  114.701   2.4760 -4.345276 4.757951 
1 1 1    4   25   33 f   44.895   4.0161   20.130   3.4961   21.849   5.7894   19.144   4.3862   46.304   6.2515   43.485   5.0433 2.818726 8.032205 
1 1 1    4   25   34 o   83.079   2.3082   68.641   3.8084   63.261   5.0347   75.837   5.8224   79.328   3.1733   86.830   3.3528 -7.501900 4.616395 
1 1 1    4   25   35 o   30.585   5.3438   9.7846   3.3116   6.6794   4.4481   13.646   4.9602   25.372   7.9156   35.798   7.1812 -10.42633 10.68765 
1 1 1    4   25   36 o   25.664   5.2573   7.2454   3.2325   10.799   4.0788   1.2445   5.3004   31.762   6.6366   19.565   8.1556 12.19672 10.51467 
1 1 1    4   25   37 o   55.333   2.9212   31.266   3.2044   35.936   4.5293   26.587   4.5340   59.558   3.8025   51.109   4.4357 8.449085 5.842436 
1 1 1    4   25   38 o   44.185   3.5960   20.206   3.0836   14.416   4.2597   26.582   4.4697   37.329   5.7056   51.041   4.3786 -13.71173 7.192070 
1 1 1    4   25   39 o   32.493   5.0985   11.689   3.2149   11.469   4.8004   11.868   4.3291   32.068   7.5927   32.917   6.8068 -0.8485947 10.19709 
1 1 1    4   25   40 o   50.294   3.6337   26.286   3.6371   29.554   5.1939   23.141   5.0947   53.464   4.8574   47.124   5.4056 6.339302 7.267412 
1 1 1    4   25   41 o   29.167   7.1958   8.2563   4.2939   12.797   9.9213   7.2096   4.7631   32.818   11.812   25.516   8.2221 7.301920 14.39161 
1 1 1    4   25   42 o   22.429   6.0709   4.1923   3.9736   7.4903   5.7332   1.1435   5.5123   25.834   9.0101   19.024   8.1389 6.810011 12.14186 
1 1 1    4   25   43 o   38.953   5.4152   18.124   4.2964   6.7812   5.9478   30.502   6.2129   24.721   9.1205   53.185   5.8409 -28.46354 10.83050 
1 1 1    4   25   44 o   34.151   6.9605   15.543   4.9614   16.627   5.9537   13.081   8.9756   37.182   8.2251   31.120   11.231 6.062635 13.92097 
1 1 1    4   25   45 o   17.152   5.7371  -3.9020   4.7240  -2.6761   8.5964  -4.4324   5.6542   19.352   9.0349   14.953   7.0732 4.398709 11.47429 
1 1 1    4   25   46 o   21.531   6.8039  -0.3006   6.0020   8.9712   9.6643  -6.1223   7.6579   26.354   11.001   16.707   8.0099 9.646580 13.60782 
1 1 1    4   25   47 o   23.916   7.3271   5.9384   6.4760   6.8736   8.9888   4.9290   9.3382   24.453   10.425   23.379   10.299 1.074541 14.65417 
1 1 1    4   25   48 o   21.526   9.8129   0.0000   0.0000  ?   ?    3.1504   9.4056  ?   ?    21.526   9.8129      ?      ? 
1 1 1    4   26    0 o  105.558   1.9641  111.729   4.1378  110.215   5.9277  113.168   5.7787  104.854   2.8312  106.262   2.7231 0.000000 0.000000 
1 1 1    4   26    1 o  297.449   1.6786  884.998   9.9854  893.033   14.238  877.222   14.007  298.777   2.3828  296.121   2.3651 2.655853 3.357298 
1 1 1    4   26    2 o  227.877   1.4468  519.202   6.5916  510.683   9.1826  528.258   9.4678  225.950   2.0320  229.804   2.0600 -3.854156 2.893515 
1 1 1    4   26    3 o  351.070   1.8943  1232.66   13.297  1254.23   19.064  1212.22   18.556  354.059   2.6922  348.082   2.6655 5.977844 3.788501 
1 1 1    4   26    4 f  220.626   1.5486  485.412   6.7488  496.421   10.447  477.527   8.8412  222.761   2.3449  218.492   2.0232 4.269272 3.097124 
1 1 1    4   26    5 o   15.388   4.6332  -0.0795   2.5163  -2.0813   4.1435   1.0901   3.1671   14.827   6.6685   15.949   6.4340 -1.122075 9.266339 
1 1 1    4   26    6 o  411.607   2.6275  1687.49   20.277  1671.77   24.642  1720.44   35.683  408.729   3.0145  414.485   4.3045 -5.755341 5.255043 
1 1 1    4   26    7 o  300.286   1.8543  900.866   10.944  894.963   14.196  909.516   17.183  299.091   2.3732  301.482   2.8498 -2.391418 3.708586 
1 1 1    4   26    8 o  474.661   2.6356  2259.15   24.757  2279.65   32.802  2232.01   37.738  477.210   3.4369  472.111   3.9968 5.098755 5.271253 
1 1 1    4   26    9 o  103.145   1.4209  105.215   2.8403  111.248   4.6890  101.720   3.5696  105.449   2.2234  100.841   1.7699 4.608124 2.841827 
1 1 1    4   26   10 o  381.658   2.1703  1456.01   16.485  1477.98   24.646  1438.21   22.176  384.244   3.2070  379.073   2.9251 5.171356 4.340643 
1 1 1    4   26   11 o  208.892   1.9063  436.752   7.8081  436.423   12.320  436.972   10.094  208.811   2.9501  208.974   2.4152 -0.1633606 3.812622 
1 1 1    4   26   12 f   31.336   3.5650   10.316   1.9025   10.660   2.2329   9.4056   3.6346   32.628   3.4217   30.044   6.2552 2.584366 7.129919 
1 1 1    4   26   13 o   44.100   2.4391   19.487   1.8947   19.502   2.2079   19.446   3.6905   44.146   2.5007   44.055   4.1885 0.9099579E-01 4.878261 
1 1 1    4   26   14 o  163.900   1.3667  268.843   4.4296  269.370   5.8447  268.132   6.7896  164.094   1.7809  163.706   2.0737 0.3884583 2.733497 
1 1 1    4   26   15 o  209.545   1.3974  439.427   5.7752  439.974   7.5672  438.663   8.9376  209.710   1.8042  209.379   2.1343 0.3308258 2.794714 
1 1 1    4   26   16 o  286.790   1.8189  817.637   10.038  802.994   12.532  843.849   16.768  283.269   2.2121  290.311   2.8879 -7.042542 3.637785 
1 1 1    4   26   17 o  290.133   1.6701  843.174   9.6598  851.268   13.180  833.779   14.199  291.649   2.2595  288.616   2.4599 3.032715 3.340110 
1 1 1    4   26   18 o   49.294   2.2071   22.947   1.8874   21.669   2.1546   27.162   3.9131   46.530   2.3153   52.058   3.7584 -5.528091 4.414298 
1 1 1    4   26   19 f  292.030   1.6875  854.015   9.8273  858.535   13.413  848.777   14.440  292.876   2.2899  291.184   2.4795 1.691803 3.375089 
1 1 1    4   26   20 o  149.333   1.4785  219.568   4.2007  211.888   5.1523  234.793   7.2546  145.520   1.7703  153.146   2.3685 -7.626801 2.957014 
1 1 1    4   26   21 o   31.234   4.1522   10.080   2.4895   9.4575   3.3507   10.846   3.7195   30.161   5.7610   32.308   5.9812 -2.146765 8.304442 
1 1 1    4   26   22 o  131.370   1.5712  170.755   3.8602  167.242   4.6681  178.354   6.8652  129.280   1.8054  133.460   2.5720 -4.180588 3.142404 
1 1 1    4   26   23 o   22.729   4.8353   3.9490   2.3790   1.7730   2.8476   8.9774   4.3287   16.233   6.2305   29.224   7.3959 -12.99185 9.670515 
1 1 1    4   26   24 o  185.865   1.6089  344.543   5.8216  340.108   7.4034  351.728   9.4233  184.330   2.0082  187.400   2.5142 -3.070282 3.217784 
1 1 1    4   26   25 o  144.290   1.8640  206.163   4.8164  203.234   5.6469  213.980   9.2264  142.488   1.9815  146.092   3.1577 -3.604599 3.727970 
1 1 1    4   26   26 o   71.946   2.1057   51.725   3.0106   60.371   4.3901   44.048   4.1365   77.613   2.8282   66.279   3.1205 11.33341 4.211470 
1 1 1    4   26   27 o  172.547   1.4733  297.975   5.0789  294.851   7.0088  301.430   7.3702  171.600   2.0422  173.495   2.1240 -1.894821 2.946554 
1 1 1    4   26   28 o   73.807   2.2554   54.224   3.2481   52.722   4.1334   56.650   5.2518   72.507   2.8504   75.107   3.4962 -2.599289 4.510884 
1 1 1    4   26   29 o  143.142   1.5457  205.231   4.4246  207.450   6.2372  202.983   6.2777  143.923   2.1668  142.361   2.2048 1.561752 3.091362 
1 1 1    4   26   30 o   76.876   2.3092   60.489   3.4779   67.331   4.6577   51.867   5.2288   81.924   2.8427   71.829   3.6397 10.09466 4.618308 
1 1 1    4   26   31 o   81.641   2.0582   66.917   3.3495   67.163   4.5605   66.629   4.9357   81.816   2.7870   81.465   3.0293 0.3501358 4.116351 
1 1 1    4   26   32 o   47.777   4.1132   20.647   3.6762   31.233   6.8529   16.369   4.3561   55.378   6.1874   40.176   5.4213 15.20262 8.226449 
1 1 1    4   26   33 o   75.323   2.4194   57.951   3.5868   48.077   5.2119   66.834   4.9437   69.086   3.7721   81.560   3.0307 -12.47435 4.838787 
1 1 1    4   26   34 o   51.438   3.3351   26.875   3.4054   27.454   4.5757   26.157   5.0985   52.104   4.3909   50.772   5.0210 1.332329 6.670112 
1 1 1    4   26   35 o   73.409   2.5741   55.067   3.7004   58.101   4.8500   50.840   5.7242   75.939   3.1934   70.878   4.0381 5.061653 5.148166 
1 1 1    4   26   36 o   35.324   4.8253   13.275   3.2720   13.507   4.2376   12.932   5.1491   36.203   5.8526   34.446   7.6734 1.757156 9.650579 
1 1 1    4   26   37 o   64.966   2.7447   43.645   3.4876   52.616   4.8539   34.071   5.0146   72.118   3.3652   57.814   4.3369 14.30425 5.489391 
1 1 1    4   26   38 o   19.130   5.2565   2.6631   2.9108   3.6020   4.0964   1.7056   4.1370   20.278   7.5515   17.983   7.3142 2.295279 10.51300 
1 1 1    4   26   39 o   18.214   5.3998   0.6294   3.5116  -3.3653   5.5331   3.3235   4.5440   16.095   7.4112   20.332   7.8553 -4.236841 10.79960 
1 1 1    4   26   40 o   21.466   5.7253   4.2073   3.3577   4.4371   4.7306   3.9741   4.7666   21.736   8.1110   21.196   8.0825 0.5403538 11.45056 
1 1 1    4   26   41 o   18.905   5.7132  -0.1635   4.0102  -3.9220   5.5032   4.0920   5.8558   15.534   7.2432   22.277   8.8373 -6.743152 11.42641 
1 1 1    4   26   42 o   29.715   7.4257   10.520   4.9791   11.264   10.542   10.306   5.6489   30.245   11.902   29.186   8.8833 1.058874 14.85135 
1 1 1    4   26   43 o   18.087   5.6494  -0.5685   4.0593   2.4087   6.0604  -2.9910   5.4668   20.421   8.6269   15.753   7.2965 4.668339 11.29883 
1 1 1    4   26   44 o   36.699   8.0489   19.469   6.5168   18.928   9.1870   20.016   9.2457   36.152   11.395   37.245   11.370 -1.093044 16.09772 
1 1 1    4   26   45 o   34.711   6.8883   16.888   4.9158   15.086   8.8189   17.700   5.9210   31.659   11.162   37.763   8.0752 -6.103931 13.77657 
1 1 1    4   26   46 o   22.376   10.072   2.8627   9.4725   2.8627   9.4725  ?   ?    22.376   10.072  ?   ?       ?      ? 
1 1 1    4   26   47 f   20.173   6.5468  -0.5832   6.2141   4.3766   8.4985  -6.2818   9.1094   22.441   9.8554   17.904   8.6205 4.537661 13.09359 
1 1 1    4   27    0 o  339.650   2.6224  1154.72   17.809  1153.20   25.261  1156.21   25.111  339.427   3.7222  339.872   3.6951 0.000000 0.000000 
1 1 1    4   27    1 o  166.013   1.3245  275.691   4.3975  276.517   6.2069  274.859   6.2312  166.263   1.8666  165.764   1.8795 0.4995117 2.648930 
1 1 1    4   27    2 o  175.793   1.3382  309.068   4.7045  304.915   6.5960  313.369   6.7119  174.591   1.8890  176.995   1.8961 -2.403442 2.676455 
1 1 1    4   27    3 o  347.999   2.1662  1211.55   15.067  1225.00   21.752  1199.15   20.890  349.850   3.1087  346.147   3.0176 3.702881 4.332430 
1 1 1    4   27    4 o   97.822   1.5309   95.276   2.9671   92.555   3.9117   98.963   4.5531   96.187   2.0334   99.456   2.2890 -3.268501 3.061740 
1 1 1    4   27    5 o  151.870   1.2996  230.331   3.9440  219.212   5.4533  242.524   5.7108  148.034   1.8419  155.707   1.8338 -7.672424 2.599167 
1 1 1    4   27    6 o  200.112   1.5492  400.227   6.0651  402.612   9.6494  398.670   7.7980  200.594   2.4052  199.629   1.9531 0.9649658 3.098334 
1 1 1    4   27    7 o  250.197   1.5133  626.247   7.5721  632.001   10.756  620.594   10.662  251.337   2.1397  249.058   2.1404 2.278519 3.026535 
1 1 1    4   27    8 o  203.914   1.5974  416.853   6.4862  425.603   8.8255  406.577   9.5649  206.251   2.1395  201.577   2.3725 4.674103 3.194729 
1 1 1    4   27    9 o  238.837   1.9901  572.826   9.3708  559.291   14.439  582.674   12.317  236.373   3.0543  241.301   2.5522 -4.927643 3.980298 
1 1 1    4   27   10 o  332.774   1.9842  1108.39   13.146  1107.96   19.539  1108.74   17.770  332.701   2.9364  332.846   2.6694 -0.1444702 3.968390 
1 1 1    4   27   11 o  108.900   1.4276  118.438   2.9317  118.021   3.5879  119.276   5.0857  108.621   1.6516  109.180   2.3290 -0.5590210 2.855188 
1 1 1    4   27   12 o  292.680   1.6799  858.186   9.8183  878.591   13.615  836.075   14.173  296.316   2.2973  289.044   2.4516 7.271240 3.359773 
1 1 1    4   27   13 o  137.417   1.4552  186.683   3.7855  182.133   4.6283  195.878   6.5794  134.930   1.7151  139.904   2.3514 -4.974319 2.910433 
1 1 1    4   27   14 o  244.443   1.5124  597.545   7.3308  595.026   9.7418  600.835   11.131  243.860   1.9974  245.026   2.2714 -1.166412 3.024730 
1 1 1    4   27   15 o  155.382   1.3078  239.294   3.9048  233.618   4.8589  249.642   6.5612  152.816   1.5898  157.948   2.0770 -5.131912 2.615607 
1 1 1    4   27   16 o  218.733   1.4417  477.768   6.2048  473.337   8.0627  484.203   9.7169  217.504   1.8535  219.961   2.2088 -2.457428 2.883387 
1 1 1    4   27   17 o   97.904   1.4432   95.686   2.5578   95.376   3.0278   96.460   4.7798   97.641   1.5505   98.166   2.4345 -0.5246658 2.886334 
1 1 1    4   27   18 o  106.743   1.4066  113.723   2.7568  113.270   3.2961  114.779   5.0293  106.405   1.5489  107.081   2.3484 -0.6760635 2.813132 
1 1 1    4   27   19 o   50.043   2.3753   23.488   2.0164   22.188   2.2779   28.193   4.3345   47.077   2.4194   53.009   4.0884 -5.932190 4.750649 
1 1 1    4   27   20 o  206.968   1.4323  427.424   5.8322  421.711   7.5688  435.774   9.1504  205.286   1.8435  208.651   2.1927 -3.365112 2.864698 
1 1 1    4   27   21 o  122.561   2.6418   0.0000   0.0000  ?   ?   150.424   6.4756  ?   ?   122.561   2.6418      ?      ? 
1 1 1    4   27   22 f   95.679   1.7373   91.114   2.9726   90.437   3.4876   92.910   5.6834   95.063   1.8344   96.296   2.9510 -1.233208 3.474665 
1 1 1    4   27   23 o   43.943   2.7742   17.848   2.3153   14.809   2.7896   24.576   4.1509   38.420   3.6304   49.466   4.1957 -11.04643 5.548332 
1 1 1    4   27   24 o  145.350   1.5463  211.408   4.4921  208.401   6.2225  214.680   6.4916  144.274   2.1565  146.426   2.2167 -2.152023 3.092587 
1 1 1    4   27   25 o   59.209   3.1126   34.407   3.0883   33.730   3.4973   36.806   6.5810   58.003   3.0148   60.415   5.4465 -2.412102 6.225220 
1 1 1    4   27   26 o  188.233   1.7270  354.940   6.4509  354.596   8.6017  355.382   9.7522  188.151   2.2859  188.316   2.5893 -0.1641235 3.453943 
1 1 1    4   27   27 o   92.710   1.7832   86.206   3.3016   87.479   4.5675   84.813   4.7778   93.433   2.4443   91.986   2.5970 1.447250 3.566370 
1 1 1    4   27   28 o   79.222   2.0326   62.500   3.2013   59.267   4.2596   66.696   4.8530   76.891   2.7699   81.553   2.9754 -4.661606 4.065124 
1 1 1    4   27   29 o   20.558   5.3301   3.2352   2.8510   2.1227   3.6827   4.8993   4.5041   18.134   7.0582   22.983   7.9889 -4.848480 10.66025 
1 1 1    4   27   30 o  137.057   1.5801  188.317   4.3263  189.652   5.9869  186.858   6.2587  137.573   2.1759  136.541   2.2919 1.032257 3.160252 
1 1 1    4   27   31 o  135.191   1.7181  182.942   4.6140  186.139   6.9691  180.448   6.1566  136.220   2.5580  134.162   2.2944 2.057693 3.436285 
1 1 1    4   27   32 o   49.143   3.1470   24.528   3.0754   26.644   4.2666   22.240   4.4370   51.393   4.1509   46.892   4.7311 4.500431 6.293912 
1 1 1    4   27   33 o   38.689   4.2724   14.921   3.0962   9.6700   4.0107   22.667   4.8712   30.125   6.8151   47.253   5.1543 -17.12802 8.544744 
1 1 1    4   27   34 o   44.996   3.4227   20.962   2.9912   26.578   4.2266   15.327   4.2339   51.248   4.1237   38.744   5.4640 12.50403 6.845423 
1 1 1    4   27   35 o   18.412   5.2891   0.0232   3.3416  -4.0577   4.5729   4.6992   4.8951   14.065   6.5755   22.760   8.2863 -8.694963 10.57829 
1 1 1    4   27   36 o   17.021   5.1326  -0.2084   3.0957  -1.8949   4.0588   2.1370   4.7865   14.490   6.5538   19.553   7.9006 -5.063008 10.26513 
1 1 1    4   27   37 o   22.509   5.3103   4.8318   3.0035   1.8316   4.2627   7.7901   4.2328   18.358   7.4401   26.660   7.5790 -8.301674 10.62054 
1 1 1    4   27   38 o   66.296   2.7245   44.531   3.5986   41.030   4.8406   48.856   5.3806   63.417   3.8165   69.175   3.8891 -5.758354 5.448904 
1 1 1    4   27   39 o   58.751   3.5640   36.030   4.1750   37.641   5.7777   34.269   6.0396   60.240   4.7956   57.263   5.2736 2.976894 7.127980 
1 1 1    4   27   40 o   31.212   5.8602   10.824   3.7437   14.607   5.7848   8.0983   4.9107   35.670   8.2641   26.754   8.3109 8.915781 11.72034 
1 1 1    4   27   41 o   34.210   5.6459   13.720   4.0740   19.836   5.7767   7.6669   5.7463   42.531   6.7912   25.889   9.0213 16.64216 11.29176 
1 1 1    4   27   42 o   25.783   7.0014   7.4080   4.9533   5.0339   9.2424   8.3647   5.8671   25.035   10.619   26.531   9.1280 -1.496086 14.00275 
1 1 1    4   27   43 o   23.209   6.5532   5.3892   4.7570  -0.7384   9.1138   7.6836   5.5770   21.130   9.6397   25.288   8.8801 -4.158096 13.10646 
1 1 1    4   27   44 o   15.737   5.2944  -3.0670   3.6231  -3.2805   8.0629  -3.0130   4.0556   18.438   8.6447   13.035   6.1151 5.402931 10.58890 
1 1 1    4   27   45 o   23.664   7.1152   5.6383   5.9840   7.6619   8.0914   3.1955   8.8901   25.007   10.210   22.322   9.9128 2.684042 14.23032 
1 1 1    4   27   46 o   32.377   11.621   16.923   9.5982   16.923   9.5982  ?   ?    32.377   11.621  ?   ?       ?      ? 
1 1 1    4   27   47 o   19.901   6.4504  -3.8696   6.2625 -15.6781   8.3436   11.367   9.4775   13.983   6.9916   25.819   10.842 -11.83562 12.90076 
1 1 1    4   28    0 o   71.165   2.4713   51.036   3.4989   51.394   4.9985   50.693   4.8993   71.407   3.5182   70.923   3.4717 0.000000 0.000000 
1 1 1    4   28    1 o  161.625   1.4080  261.942   4.5313  268.552   6.1726  254.217   6.6731  163.844   1.8837  159.405   2.0931 4.439651 2.815929 
1 1 1    4   28    2 o  206.768   1.6074  427.932   6.6426  422.936   9.5431  432.627   9.2519  205.595   2.3208  207.942   2.2246 -2.346939 3.214859 
1 1 1    4   28    3 o  119.171   1.3692  142.040   3.2620  148.013   4.6511  136.259   4.5761  121.637   1.9119  116.706   1.9605 4.930832 2.738436 
1 1 1    4   28    4 o  135.966   1.3315  184.941   3.6205  187.124   5.1262  182.769   5.1142  136.767   1.8741  135.166   1.8918 1.601318 2.662913 
1 1 1    4   28    5 o   91.022   1.6100   84.049   2.8724   89.761   3.7862   76.305   4.4090   94.721   1.9986   87.322   2.5246 7.399376 3.219909 
1 1 1    4   28    6 o   53.823   2.2109   29.006   2.3738   28.923   3.4820   29.079   3.2447   53.749   3.2392   53.898   3.0100 -0.1489410 4.421821 
1 1 1    4   28    7 o  118.201   1.7120  138.157   3.7383  144.092   6.7998  135.586   4.4753  119.984   2.8336  116.417   1.9221 3.567101 3.423985 
1 1 1    4   28    8 f   81.792   1.6098   67.079   2.6182   65.556   3.8940   68.336   3.5372   80.940   2.4055   82.644   2.1400 -1.704124 3.219630 
1 1 1    4   28    9 o  117.866   1.6111  140.835   3.7482  157.570   5.1261  121.609   5.4945  125.495   2.0424  110.235   2.4922 15.25999 3.222128 
1 1 1    4   28   10 o  162.712   1.4599  264.919   4.7503  269.493   6.7169  260.341   6.7190  164.118   2.0463  161.306   2.0827 2.812561 2.919792 
1 1 1    4   28   11 o  164.393   1.4615  270.354   4.8032  268.396   6.6893  272.439   6.9012  163.780   2.0422  165.006   2.0912 -1.226578 2.922924 
1 1 1    4   28   12 o   61.263   1.9044   36.652   2.1403   35.341   2.5388   39.873   3.9795   59.428   2.1360   63.098   3.1534 -3.670422 3.808784 
1 1 1    4   28   13 o  172.885   1.3628  298.633   4.6003  297.087   5.8906  301.051   7.3653  172.323   1.7092  173.447   2.1232 -1.124435 2.725690 
1 1 1    4   28   14 o  144.654   1.3432  208.210   3.7075  205.563   4.5854  213.210   6.3009  143.346   1.5994  145.963   2.1584 -2.617737 2.686393 
1 1 1    4   28   15 o  256.128   2.0770  656.477   10.640  656.477   10.640  ?   ?   256.128   2.0770  ?   ?       ?      ? 
1 1 1    4   28   16 o  225.551   1.4750  509.004   6.5683  508.361   8.6232  509.893   10.137  225.395   1.9129  225.706   2.2457 -0.3113708 2.949998 
1 1 1    4   28   17 o  125.088   1.3354  154.214   3.1310  149.999   3.7882  163.302   5.5619  122.445   1.5469  127.730   2.1772 -5.284889 2.670807 
1 1 1    4   28   18 o   93.595   1.5894   85.191   2.5884   82.752   2.9758   92.774   5.2464   90.944   1.6361   96.247   2.7255 -5.303658 3.178851 
1 1 1    4   28   19 o  126.113   1.3632  157.866   3.2291  155.451   3.9255  162.919   5.6787  124.649   1.5746  127.576   2.2256 -2.927246 2.726309 
1 1 1    4   28   20 o  192.857   1.8116  372.596   6.9847  361.178   9.9032  383.898   9.8525  189.911   2.6073  195.802   2.5159 -5.891586 3.623284 
1 1 1    4   28   21 o  145.716   1.6723  212.377   4.8108  211.171   6.3084  214.054   7.4372  145.237   2.1717  146.195   2.5436 -0.9582825 3.344598 
1 1 1    4   28   22 o  209.940   1.7370  440.102   7.1673  448.454   11.278  434.444   9.2827  211.577   2.6653  208.302   2.2282 3.274918 3.474005 
1 1 1    4   28   23 o   77.225   1.8071   58.658   2.6322   56.606   3.1990   62.960   4.6316   75.192   2.1272   79.258   2.9218 -4.065796 3.614135 
1 1 1    4   28   24 o  128.084   1.6524  161.212   3.8372  157.143   4.5237  171.652   7.2455  125.297   1.8052  130.870   2.7682 -5.573151 3.304784 
1 1 1    4   28   25 o   82.188   2.4827   67.452   3.6169   67.032   4.2231   68.608   7.0060   81.785   2.5818   82.590   4.2414 -0.8051682 4.965444 
1 1 1    4   28   26 o  127.482   1.6749  160.607   3.9681  156.947   4.7696  168.837   7.1514  125.199   1.9048  129.765   2.7555 -4.566193 3.349822 
1 1 1    4   28   27 o   30.143   4.6531   8.3844   2.5231   6.6929   2.9555   12.931   4.8451   25.229   5.9473   35.057   7.1579 -9.827972 9.306259 
1 1 1    4   28   28 o   62.049   2.6042   38.544   3.2235   36.442   4.3708   41.051   4.7731   60.207   3.6298   63.892   3.7353 -3.684608 5.208458 
1 1 1    4   28   29 o  143.406   1.5550  206.101   4.4594  209.429   6.3025  202.764   6.3107  144.568   2.1798  142.244   2.2183 2.324219 3.109989 
1 1 1    4   28   30 o   63.163   2.4438   39.918   3.0787   36.327   4.1956   44.106   4.5316   60.098   3.4907   66.228   3.4212 -6.130375 4.887665 
1 1 1    4   28   31 o  117.705   1.7824  139.438   4.1793  132.828   6.0978  145.294   5.7392  115.046   2.6502  120.364   2.3841 -5.318314 3.564733 
1 1 1    4   28   32 o   49.794   3.1006   25.145   3.0771   26.536   4.2617   23.631   4.4476   51.264   4.1566   48.325   4.6018 2.939236 6.201129 
1 1 1    4   28   33 o   98.566   2.1691   98.431   4.1405   95.106   6.6960  100.489   5.2685   97.127   3.4471  100.006   2.6341 -2.879242 4.338288 
1 1 1    4   28   34 o   53.990   2.8300   29.594   3.0481   30.205   4.1920   28.907   4.4401   54.612   3.8380   53.367   4.1599 1.245247 5.659967 
1 1 1    4   28   35 o   81.682   2.0857   67.203   3.4054   64.407   4.7306   70.210   4.9061   79.918   2.9597   83.446   2.9397 -3.527664 4.171494 
1 1 1    4   28   36 o   23.222   5.8104   5.3214   3.4903   7.1387   4.2497   1.5550   6.1180   25.663   7.6839   20.781   8.7179 4.882404 11.62083 
1 1 1    4   28   37 o   59.801   2.9306   36.598   3.5036   38.076   5.0154   35.190   4.8964   60.990   4.1117   58.612   4.1770 2.378460 5.861150 
1 1 1    4   28   38 o   18.604   5.4620   0.9449   3.3589   3.8383   5.2883  -1.0117   4.3488   21.630   8.4499   15.578   6.9234 6.052060 10.92405 
1 1 1    4   28   39 o   58.942   3.5222   37.713   3.9507   27.832   5.9958   45.295   5.2521   51.395   5.8330   66.489   3.9496 -15.09380 7.044404 
1 1 1    4   28   40 o   20.745   5.7902   2.4881   3.8045  -1.3698   5.2399   6.7895   5.5329   16.632   7.4888   24.857   8.8332 -8.224880 11.58043 
1 1 1    4   28   41 o   24.833   7.1241   5.9212   4.9792   4.4838   10.676   6.3208   5.6289   25.616   11.149   24.049   8.8727 1.566294 14.24828 
1 1 1    4   28   42 o   27.761   6.8155   9.8701   4.8806   4.8296   8.5761   12.284   5.9355   24.180   10.241   31.342   8.9957 -7.161505 13.63092 
1 1 1    4   28   43 o   26.358   7.4465   8.6757   5.9268   7.9346   8.2110   9.4818   8.5636   25.685   10.360   27.031   10.699 -1.346003 14.89291 
1 1 1    4   28   44 o   23.612   7.1020   5.4283   5.8495   3.6664   7.8650   7.6094   8.7507   22.019   9.5759   25.204   10.491 -3.184793 14.20405 
1 1 1    4   28   45 o   36.888   7.5504   20.722   6.4215   27.922   8.8448   12.698   9.3379   44.940   10.089   28.836   11.236 16.10367 15.10083 
1 1 1    4   28   46 o   25.290   10.861   9.0127   9.8817   9.0127   9.8817  ?   ?    25.290   10.861  ?   ?       ?      ? 
1 1 1    4   29    0 o   90.693   2.3842   82.599   4.3083   81.497   5.9632   83.803   6.2315   90.064   3.3203   91.322   3.4223 0.000000 0.000000 
1 1 1    4   29    1 o   65.192   1.9709   42.464   2.5665   45.607   3.7085   39.576   3.5555   67.504   2.7469   62.881   2.8272 4.623035 3.941885 
1 1 1    4   29    2 o   67.108   1.8084   45.064   2.4270   44.585   3.4119   45.554   3.4532   66.747   2.5558   67.468   2.5591 -0.7213745 3.616827 
1 1 1    4   29    3 o  127.095   1.3520  161.371   3.4339  156.029   4.7409  167.268   4.9806  124.885   1.8981  129.304   1.9259 -4.418770 2.704065 
1 1 1    4   29    4 o  289.402   1.8210  837.005   10.387  831.256   13.560  845.169   16.159  288.220   2.3524  290.585   2.7804 -2.364075 3.642063 
1 1 1    4   29    5 o  307.142   2.1565  939.312   12.348  958.568   21.970  930.421   14.929  309.368   3.5508  304.916   2.4481 4.452423 4.312933 
1 1 1    4   29    6 o  208.980   1.4135  436.761   5.9067  447.354   8.4562  426.669   8.2541  211.453   1.9996  206.507   1.9985 4.946609 2.827047 
1 1 1    4   29    7 o  176.494   1.3354  311.645   4.7134  315.931   6.6826  307.402   6.6491  177.702   1.8803  175.286   1.8966 2.415894 2.670715 
1 1 1    4   29    8 o  112.457   1.5601  126.991   3.3952  124.802   5.5281  128.316   4.3022  111.666   2.4753  113.247   1.8995 -1.581680 3.120121 
1 1 1    4   29    9 o   70.617   1.9275   49.837   2.6124   49.618   3.2604   50.230   4.3662   70.412   2.3152   70.823   3.0825 -0.4105835 3.855094 
1 1 1    4   29   10 o   90.781   1.6355   82.636   2.9484   83.851   3.9574   81.119   4.4202   91.537   2.1616   90.024   2.4550 1.513062 3.271039 
1 1 1    4   29   11 o  152.282   1.3563  231.327   4.0304  228.866   5.1488  235.221   6.4766  151.249   1.7021  153.316   2.1122 -2.066895 2.712655 
1 1 1    4   29   12 o   82.165   1.8127   67.394   2.9742   64.232   4.0701   71.018   4.3567   80.103   2.5405   84.228   2.5863 -4.124123 3.625355 
1 1 1    4   29   13 o  198.681   1.5235  394.434   6.0484  380.705   8.3421  409.651   8.7824  195.042   2.1385  202.319   2.1704 -7.276703 3.046982 
1 1 1    4   29   14 f   75.629   1.9545   57.978   2.4465   58.538   2.7759   56.028   5.1777   76.487   1.8146   74.771   3.4624 1.716217 3.909078 
1 1 1    4   29   15 o  168.138   1.3679  282.180   4.4409  280.134   5.5839  285.700   7.3256  167.327   1.6686  168.949   2.1680 -1.622696 2.735729 
1 1 1    4   29   16 o   87.828   1.6880   76.713   2.5554   76.220   2.9392   78.240   5.1721   87.279   1.6838   88.377   2.9261 -1.098000 3.376001 
1 1 1    4   29   17 o  177.448   1.4782  314.355   4.9645  312.696   6.0956  317.624   8.5556  176.779   1.7241  178.117   2.4017 -1.337387 2.956442 
1 1 1    4   29   18 o  142.615   1.4833  203.854   3.8903  204.292   4.6644  202.854   7.0518  142.892   1.6321  142.337   2.4771 0.5545044 2.966502 
1 1 1    4   29   19 o   97.958   1.6781   93.152   2.8909   90.113   3.3395  102.237   5.7743   94.895   1.7596  101.020   2.8580 -6.125137 3.356210 
1 1 1    4   29   20 o   98.251   1.8428   93.805   3.5131   85.674   4.3847  108.383   5.8710   92.497   2.3702  104.006   2.8224 -11.50894 3.685641 
1 1 1    4   29   21 o   44.455   3.4226   19.659   3.0169   23.702   4.5145   16.396   4.0554   48.550   4.6493   40.360   5.0240 8.189407 6.845229 
1 1 1    4   29   22 o  164.595   1.4136  271.207   4.5479  271.202   5.8431  271.215   7.2438  164.612   1.7748  164.578   2.2007 0.3376770E-01 2.827202 
1 1 1    4   29   23 o  113.175   2.0230  128.966   3.8807  129.470   4.4408  127.338   7.9827  113.720   1.9525  112.631   3.5437 1.088425 4.046042 
1 1 1    4   29   24 o   99.155   1.8501   97.785   3.2958   96.837   3.8762  100.259   6.2615   98.343   1.9708   99.967   3.1318 -1.624298 3.700282 
1 1 1    4   29   25 o   43.120   3.5366   16.764   2.8836   12.183   3.4834   26.739   5.1400   34.753   5.0116   51.488   4.9915 -16.73435 7.073219 
1 1 1    4   29   26 o   79.736   2.0136   63.070   3.0186   61.811   3.6694   65.706   5.3093   78.552   2.3357   80.921   3.2806 -2.369011 4.027103 
1 1 1    4   29   27 o   34.007   4.0600   11.847   2.5781   11.680   3.2068   12.150   4.3353   34.018   4.7133   33.996   6.6121 0.2275848E-01 8.120088 
1 1 1    4   29   28 o   27.564   5.0796   8.0039   2.6238   8.0911   3.0777   7.7718   5.0196   27.747   5.7405   27.380   8.3819 0.3664799 10.15924 
1 1 1    4   29   29 o  127.475   1.7981  162.706   4.4680  161.686   5.7037  164.326   7.1883  127.002   2.2455  127.948   2.8091 -0.9456100 3.596278 
1 1 1    4   29   30 o  109.346   1.9428  119.805   4.1808  121.247   6.5394  118.808   5.4371  109.865   2.9761  108.827   2.4981 1.038780 3.885568 
1 1 1    4   29   31 f   52.315   2.8843   27.757   2.9965   28.951   4.0597   26.328   4.4414   53.590   3.7877   51.040   4.3510 2.550491 5.768683 
1 1 1    4   29   32 o   31.191   4.9236   10.514   2.9636   11.058   3.8716   9.7448   4.6055   32.328   6.2095   30.053   7.6425 2.274624 9.847153 
1 1 1    4   29   33 o   76.142   2.6072   59.119   3.7960   57.009   6.3169   60.311   4.7491   74.936   4.2148   77.349   3.0700 -2.412399 5.214359 
1 1 1    4   29   34 o   38.766   3.7276   15.524   2.8690   16.716   3.9381   14.176   4.1882   40.435   4.8697   37.097   5.6450 3.337795 7.455174 
1 1 1    4   29   35 o   59.496   2.9019   36.145   3.3733   36.539   4.3460   35.548   5.3502   60.023   3.6202   58.969   4.5364 1.054394 5.803885 
1 1 1    4   29   36 o   39.776   4.6223   16.879   3.3259   16.717   4.0274   17.227   5.8977   40.197   5.0096   39.355   7.7696 0.8421669 9.244552 
1 1 1    4   29   37 o   43.339   3.5967   19.385   3.1084   17.626   4.2282   21.454   4.5853   41.197   5.1316   45.481   5.0409 -4.283844 7.193356 
1 1 1    4   29   38 o   17.762   5.5873  -0.7229   3.6935  -0.4672   6.7253  -0.8334   4.4196   19.679   8.6951   15.846   7.0189 3.833294 11.17452 
1 1 1    4   29   39 f   54.813   3.5657   32.044   3.7539   29.191   6.0553   33.826   4.7840   52.402   5.7777   57.223   4.1802 -4.821239 7.131340 
1 1 1    4   29   40 o   22.948   6.8429   3.6209   4.5304   4.9312   10.106   3.2914   5.0682   25.591   10.987   20.304   8.1605 5.286896 13.68570 
1 1 1    4   29   41 o   22.977   6.7340   3.0157   4.5929   9.1302   8.8124   0.7355   5.3815   27.751   10.894   18.203   7.9188 9.547983 13.46806 
1 1 1    4   29   42 o   23.414   6.8066   1.9554   5.8507   12.438   8.4998  -7.4839   8.0656   29.922   10.917   16.906   8.1330 13.01581 13.61318 
1 1 1    4   29   43 o   25.659   7.2910   5.8260   6.3478   15.959   9.3793  -2.7383   8.6227   32.161   11.494   19.157   8.9741 13.00388 14.58202 
1 1 1    4   29   44 o   22.037   6.9221   2.1982   6.2795  -2.6092   8.7302   7.3514   9.0388   19.170   8.9892   24.903   10.529 -5.733036 13.84420 
1 1 1    4   29   45 o   24.427   7.2934   7.0076   6.2577   3.7096   9.1743   9.8769   8.5574   22.428   10.009   26.426   10.611 -3.997425 14.58687 
1 1 1    4   30    0 o  317.372   2.5231  1007.81   15.997  1025.58   23.190  991.672   22.096  320.034   3.6241  314.710   3.5115 0.000000 0.000000 
1 1 1    4   30    1 o   86.590   1.7000   75.264   2.9090   73.550   4.4451   76.548   3.8473   85.720   2.5928   87.461   2.1994 -1.741905 3.400035 
1 1 1    4   30    2 o  177.090   1.4498  312.709   5.0908  321.901   7.7729  305.804   6.7367  179.355   2.1669  174.825   1.9267 4.529266 2.899596 
1 1 1    4   30    3 o  154.375   2.2141  241.249   6.0986  232.906   11.542  244.481   7.1833  152.452   3.7853  156.298   2.2980 -3.846649 4.428258 
1 1 1    4   30    4 o  185.516   1.6002  344.547   5.7690  343.918   9.3310  344.936   7.3399  185.362   2.5170  185.670   1.9766 -0.3078461 3.200318 
1 1 1    4   30    5 o  249.840   1.5412  624.109   7.6957  610.789   10.649  638.667   11.134  247.054   2.1553  252.625   2.2036 -5.571198 3.082364 
1 1 1    4   30    6 o  211.462   1.4255  447.318   6.0279  457.915   8.6014  437.091   8.4501  213.923   2.0104  209.001   2.0215 4.921570 2.851012 
1 1 1    4   30    7 o  303.826   1.8872  926.610   11.340  941.533   15.030  906.886   17.280  306.700   2.4503  300.952   2.8708 5.748566 3.774321 
1 1 1    4   30    8 o  207.577   1.4067  431.102   5.8396  436.633   8.3102  425.708   8.2075  208.892   1.9891  206.263   1.9896 2.629852 2.813365 
1 1 1    4   30    9 o  200.579   1.5799  399.916   6.1669  414.274   10.026  391.177   7.8216  203.439   2.4641  197.720   1.9780 5.718552 3.159736 
1 1 1    4   30   10 o  256.820   1.5993  660.289   8.0352  659.313   12.762  660.930   10.343  256.641   2.4863  257.000   2.0122 -0.3595886 3.198528 
1 1 1    4   30   11 o   67.394   1.9495   45.736   2.5336   46.475   3.1991   44.494   4.1496   68.140   2.3474   66.647   3.1131 1.492439 3.898949 
1 1 1    4   30   12 o  145.849   1.3724  212.918   3.8805  213.066   4.9180  212.674   6.3166  145.929   1.6851  145.769   2.1667 0.1596985 2.744784 
1 1 1    4   30   13 o   81.317   1.7766   66.029   2.8644   64.900   3.7941   67.526   4.3679   80.517   2.3561   82.117   2.6596 -1.600098 3.553127 
1 1 1    4   30   14 o  160.065   1.4814  256.198   4.7370  251.727   6.5239  261.184   6.8893  158.592   2.0568  161.538   2.1324 -2.946136 2.962731 
1 1 1    4   30   15 o  138.287   1.5655  192.306   4.2827  197.938   5.7013  185.012   6.4882  140.632   2.0270  135.941   2.3864 4.691055 3.131073 
1 1 1    4   30   16 o   98.021   1.6818   94.563   2.8434   93.021   3.2638   99.416   5.7916   96.419   1.6925   99.622   2.9068 -3.202682 3.363650 
1 1 1    4   30   17 o  231.209   1.6553  533.017   7.2978  528.005   9.0258  542.481   12.402  229.686   1.9648  232.731   2.6645 -3.044815 3.310620 
1 1 1    4   30   18 o   63.563   2.2018   36.788   2.4114   33.636   2.7294   48.002   5.1479   57.958   2.3546   69.169   3.7213 -11.21088 4.403647 
1 1 1    4   30   19 o  199.498   1.6884  398.416   6.7116  396.785   9.0996  400.361   9.9390  199.063   2.2856  199.934   2.4856 -0.8709412 3.376702 
1 1 1    4   30   20 f  221.513   1.6500  491.623   7.3015  486.067   10.551  496.729   10.115  220.303   2.3947  222.723   2.2706 -2.420212 3.300062 
1 1 1    4   30   21 o   62.622   2.6628   38.576   3.2708   35.582   4.1705   43.359   5.2718   59.547   3.5019   65.697   4.0122 -6.150421 5.325522 
1 1 1    4   30   22 o  182.183   1.5847  327.665   5.3995  319.337   6.5228  345.795   9.6241  178.607   1.8260  185.760   2.5905 -7.153305 3.169367 
1 1 1    4   30   23 o   62.845   2.4206   38.157   2.7050   36.504   3.1379   42.939   5.3370   60.348   2.5998   65.341   4.0840 -4.993027 4.841244 
1 1 1    4   30   24 o  111.664   1.7662  124.563   3.5700  124.042   4.2252  125.861   6.6745  111.307   1.8980  112.021   2.9791 -0.7142181 3.532341 
1 1 1    4   30   25 o   64.388   2.4091   41.311   3.0496   40.021   3.9367   43.247   4.8221   63.160   3.1165   65.615   3.6746 -2.454952 4.818184 
1 1 1    4   30   26 o   91.669   1.8365   83.313   3.2786   80.232   4.1505   88.427   5.3467   89.468   2.3196   93.871   2.8479 -4.403023 3.672996 
1 1 1    4   30   27 o   26.395   4.8275   6.7250   2.5586   4.5457   3.2071   10.541   4.2437   21.249   6.7367   31.540   6.9164 -10.29021 9.655038 
1 1 1    4   30   28 o   38.264   3.8779   14.157   2.8464   12.574   3.4847   17.331   4.9340   35.252   4.9425   41.275   5.9769 -6.022560 7.755805 
1 1 1    4   30   29 o  122.329   1.8653  149.138   4.5342  141.630   6.0209  158.975   6.8916  118.814   2.5337  125.844   2.7381 -7.030640 3.730595 
1 1 1    4   30   30 o   62.201   2.5798   39.308   2.8972   39.756   3.4378   38.210   5.3820   62.919   2.7319   61.482   4.3769 1.437431 5.159531 
1 1 1    4   30   31 o   55.203   2.9292   31.218   3.1512   32.759   4.0858   28.956   4.9506   56.986   3.5849   53.420   4.6336 3.565174 5.858485 
1 1 1    4   30   32 o   28.308   4.9339   8.8466   2.8078   10.564   3.7685   6.7038   4.2097   31.487   6.2051   25.130   7.6726 6.357296 9.867731 
1 1 1    4   30   33 o   21.105   5.1946   4.2678   2.6814   3.9975   3.6002   4.6045   4.0183   20.450   7.1392   21.759   7.5475 -1.309551 10.38913 
1 1 1    4   30   34 o   16.512   4.8756   0.2788   2.7729  -1.7502   3.7962   2.5999   4.0602   14.026   6.3415   18.997   7.4075 -4.970575 9.751214 
1 1 1    4   30   35 o   28.463   5.2833   8.6355   3.0193   6.8510   3.8701   11.411   4.8266   24.976   7.2950   31.950   7.6444 -6.974579 10.56662 
1 1 1    4   30   36 o   28.715   4.4963   10.384   3.1216   16.827   3.9016  -1.0758   5.2035   40.356   4.8339   17.075   7.5830 23.28147 8.992685 
1 1 1    4   30   37 o   30.371   5.1723   10.367   3.1315   12.525   4.4768   8.2995   4.3821   33.625   6.8942   27.116   7.7123 6.508562 10.34451 
1 1 1    4   30   38 o   44.492   5.1492   0.0000   0.0000  ?   ?    20.747   4.5820  ?   ?    44.492   5.1492      ?      ? 
1 1 1    4   30   39 o   22.031   6.5454   3.1110   4.3281   4.4044   8.7747   2.6952   4.9754   24.445   10.356   19.617   8.0072 4.827818 13.09080 
1 1 1    4   30   40 o   23.715   6.9964   4.4410   5.5974   1.8842   8.2699   6.6024   7.6038   22.194   9.7345   25.237   10.052 -3.042906 13.99282 
1 1 1    4   30   41 o   24.678   7.3809   5.4190   6.0923   8.3092   10.004   3.7152   7.6809   26.874   11.203   22.482   9.6124 4.391817 14.76184 
1 1 1    4   30   42 o   21.683   6.7194   2.7391   5.6029   0.4637   7.7178   5.2746   8.1470   19.984   9.0382   23.382   9.9454 -3.397785 13.43878 
1 1 1    4   30   43 o   40.667   7.5497   23.678   6.2062   23.112   8.4604   24.337   9.1317   40.496   10.394   40.839   10.952 -0.3426514 15.09945 
1 1 1    4   30   44 o   22.069   6.8517   1.9089   5.9963  -3.7979   7.9429   9.4706   9.1431   17.834   8.4155   26.303   10.815 -8.468742 13.70345 
1 1 1    4   30   45 o   16.661   5.7262  -6.3831   5.9541  -9.0730   8.1585  -3.3179   8.7091   15.454   7.6077   17.868   8.5604 -2.413747 11.45245 
1 1 1    4   31    0 o  280.666   2.9531  800.056   15.470  758.930   26.920  820.336   18.904  275.096   4.8963  286.235   3.3031 0.000000 0.000000 
1 1 1    4   31    1 o  254.836   1.9400  651.138   9.2983  647.377   16.162  652.998   11.368  254.233   3.1785  255.439   2.2252 -1.205109 3.880040 
1 1 1    4   31    2 o  289.682   1.9563  839.831   11.321  833.258   15.611  847.121   16.442  288.495   2.7057  290.870   2.8264 -2.374451 3.912685 
1 1 1    4   31    3 o  290.833   1.6869  846.493   9.8112  839.819   13.749  853.417   14.005  289.667   2.3732  292.000   2.3981 -2.333069 3.373897 
1 1 1    4   31    4 o  204.528   1.4252  418.592   5.8296  420.629   8.2393  416.551   8.2494  205.026   2.0093  204.029   2.0216 0.9971008 2.850319 
1 1 1    4   31    5 o  122.610   1.5869  151.141   3.8674  157.911   5.2604  143.178   5.7053  125.618   2.0938  119.602   2.3851 6.016167 3.173759 
1 1 1    4   31    6 o  174.399   1.4319  304.384   4.9756  304.041   7.3615  304.672   6.7510  174.303   2.1117  174.495   1.9345 -0.1909943 2.863803 
1 1 1    4   31    7 o  191.066   1.4699  366.133   5.6012  352.595   8.1416  378.299   7.7178  187.699   2.1688  194.434   1.9847 -6.734192 2.939844 
1 1 1    4   31    8 o  121.372   1.4292  147.702   3.4575  143.656   5.0651  151.233   4.7311  119.808   2.1139  122.936   1.9242 -3.127563 2.858491 
1 1 1    4   31    9 o   31.561   3.6621   10.714   2.1478   6.9019   3.1388   14.071   2.9454   25.667   6.1795   37.456   3.9318 -11.78962 7.324270 
1 1 1    4   31   10 o  154.970   1.8982   0.0000   0.0000  ?   ?   240.327   5.8834  ?   ?   154.970   1.8982      ?      ? 
1 1 1    4   31   11 o  219.367   1.5962  478.974   6.7707  471.216   8.5131  492.329   11.169  216.991   1.9616  221.743   2.5185 -4.752441 3.192315 
1 1 1    4   31   12 o  201.581   1.5708  406.267   6.0739  405.042   7.5783  408.467   10.157  201.185   1.8834  201.977   2.5144 -0.7923279 3.141557 
1 1 1    4   31   13 o  138.816   1.8038  194.504   4.1925  195.810   4.7755  190.113   8.7555  139.891   1.7069  137.741   3.1783 2.149872 3.607592 
1 1 1    4   31   14 o  150.451   1.7649  225.516   5.0441  223.080   6.2098  230.240   8.6482  149.292   2.0797  151.609   2.8521 -2.317200 3.529853 
1 1 1    4   31   15 o  152.708   1.6286  235.213   4.9253  248.684   6.6401  218.737   7.3437  157.620   2.1064  147.797   2.4844 9.823120 3.257161 
1 1 1    4   31   16 o  218.083   1.7384  472.920   7.5069  453.818   9.8565  499.304   11.584  212.894   2.3149  223.272   2.5942 -10.37791 3.476841 
1 1 1    4   31   17 o  155.153   1.6253  241.324   5.0198  238.032   7.4406  244.075   6.8007  154.170   2.4131  156.135   2.1778 -1.965744 3.250540 
1 1 1    4   31   18 o   27.382   4.3432   7.0126   2.4092   3.9332   3.0516   12.107   3.9252   20.114   6.5858   34.651   5.6639 -14.53742 8.686326 
1 1 1    4   31   19 o   14.945   4.6186  -0.8882   2.6016  -1.5414   3.4424  -0.0183   3.9728   13.634   6.1067   16.256   6.9307 -2.622323 9.237223 
1 1 1    4   31   20 o  152.351   1.8293  232.277   5.5659  227.293   7.6361  237.925   8.1298  150.616   2.5350  154.086   2.6381 -3.469833 3.658611 
1 1 1    4   31   21 o   85.131   1.8620   68.788   2.7544   65.193   3.1491   80.494   5.6822   80.691   1.9513   89.570   3.1719 -8.878845 3.724069 
1 1 1    4   31   22 o  121.503   2.0107  143.592   3.7525  141.182   4.1274  155.084   9.0120  118.757   1.7377  124.248   3.6266 -5.490356 4.021468 
1 1 1    4   31   23 o   65.432   2.4961   45.583   2.7303   48.019   3.1495   38.218   5.4772   69.238   2.2744   61.626   4.4439 7.611946 4.992117 
1 1 1    4   31   24 o   87.112   1.7835   74.805   2.9391   72.325   3.5842   79.894   5.1350   84.975   2.1090   89.248   2.8768 -4.273300 3.567039 
1 1 1    4   31   25 o   99.290   1.9127   98.677   3.7934   94.453   5.2078  103.451   5.5366   97.034   2.6835  101.545   2.7262 -4.511261 3.825331 
1 1 1    4   31   26 o   88.852   1.9486   76.813   3.2109   73.087   3.8319   85.593   5.8831   85.395   2.2436   92.308   3.1867 -6.912376 3.897271 
1 1 1    4   31   27 o  119.448   1.5958  143.507   3.7267  145.337   4.8062  140.747   5.9014  120.438   1.9953  118.457   2.4909 1.981476 3.191555 
1 1 1    4   31   28 o   15.942   4.8077   0.0684   2.6992   0.9060   3.4985  -1.1632   4.2425   16.236   6.6851   15.649   6.9113 0.5864601 9.615493 
1 1 1    4   31   29 f   73.111   2.1669   53.260   3.1350   50.632   4.1028   56.946   4.8599   70.986   2.8899   75.237   3.2297 -4.251038 4.333890 
1 1 1    4   31   30 o   25.237   4.9613   6.9112   2.6214   8.0025   3.4244   5.3665   4.0740   27.378   6.3684   23.097   7.6094 4.280764 9.922674 
1 1 1    4   31   31 o   50.456   3.6137   24.893   3.0891   23.937   3.5032   28.233   6.5497   48.654   3.6001   52.257   6.2669 -3.602459 7.227323 
1 1 1    4   31   32 o   38.531   4.1082   14.578   3.0783   12.267   3.8429   18.716   5.1422   34.525   5.5654   42.536   6.0445 -8.011299 8.216413 
1 1 1    4   31   33 o   87.615   2.1353   77.480   3.6464   77.353   4.6608   77.679   5.8545   87.618   2.6597   87.611   3.3412 0.6675720E-02 4.270537 
1 1 1    4   31   34 o   36.634   4.9460   15.875   3.2572   10.921   5.5963   18.413   4.0055   30.991   8.6840   42.278   4.7371 -11.28751 9.892056 
1 1 1    4   31   35 o   41.130   4.1237   17.219   3.2295   16.139   3.9494   19.400   5.6104   39.486   5.0009   42.774   6.5582 -3.287563 8.247366 
1 1 1    4   31   36 o   41.644   3.8580   18.172   3.2110   18.137   4.4586   18.209   4.6282   41.638   5.3540   41.649   5.5561 -0.1132202E-01 7.715963 
1 1 1    4   31   37 o   29.485   7.4797   7.1604   5.1388   17.910   10.284   3.5832   5.9326   37.117   12.090   21.854   8.8100 15.26317 14.95930 
1 1 1    4   31   38 o   17.816   7.7535   0.0000   0.0000  ?   ?    0.4452   5.1631  ?   ?    17.816   7.7535      ?      ? 
1 1 1    4   31   39 o   21.420   6.8004   0.1700   5.9581   0.0449   9.5088   0.2509   7.6450   22.255   10.050   20.586   9.1635 1.669386 13.60082 
1 1 1    4   31   40 o   38.024   7.6939   18.521   6.1154   27.750   10.120   13.211   7.6754   44.737   11.300   31.310   10.445 13.42694 15.38772 
1 1 1    4   31   41 o   22.546   6.8224   4.3017   5.4807   4.9270   7.8126   3.6957   7.6906   23.022   9.7637   22.070   9.5314 0.9522476 13.64473 
1 1 1    4   31   42 o   19.385   6.3603  -3.5565   6.0281   3.9630   8.9312  -9.8484   8.1697   22.826   10.061   15.943   7.7836 6.882274 12.72055 
1 1 1    4   31   43 o   37.545   7.6395   20.890   6.0443   21.290   8.3792   20.456   8.7274   38.247   10.596   36.842   11.007 1.405277 15.27896 
1 1 1    4   31   44 o   19.379   6.3021  -1.0139   5.7218  -6.6136   7.7069   5.8635   8.5410   16.032   7.7620   22.726   9.9308 -6.693846 12.60429 
1 1 1    4   32    0 o  263.399   2.7640  681.518   13.455  730.971   24.584  660.369   16.077  269.994   4.5556  256.804   3.1313 0.000000 0.000000 
1 1 1    4   32    1 o  206.556   2.4360  433.618   7.6791  436.999   8.4819  418.248   18.083  208.966   2.0295  204.145   4.4291 4.821579 4.871916 
1 1 1    4   32    2 o  202.415   1.7829  410.092   6.7322  409.898   8.1620  410.505   11.907  202.383   2.0165  202.447   2.9408 -0.6405640E-01 3.565758 
1 1 1    4   32    3 o  126.430   1.5345  160.204   3.8286  161.338   5.0314  158.643   5.9009  126.972   1.9813  125.889   2.3437 1.083344 3.068953 
1 1 1    4   32    4 o  104.260   1.4628  108.753   3.0487  107.668   4.2364  109.918   4.3907  103.722   2.0422  104.798   2.0949 -1.075867 2.925564 
1 1 1    4   32    5 o   75.270   1.7167   56.503   2.5793   53.016   3.5188   60.552   3.7919   72.770   2.4177   77.770   2.4379 -4.999443 3.433467 
1 1 1    4   32    6 o  219.190   1.4656  480.469   6.4215  469.247   8.9091  492.602   9.2639  216.530   2.0573  221.850   2.0879 -5.320374 2.931119 
1 1 1    4   32    7 o   79.601   1.6324   63.431   2.5941   63.419   3.5636   63.444   3.7835   79.596   2.2386   79.606   2.3764 -0.1005554E-01 3.264705 
1 1 1    4   32    8 o  289.582   1.6873  839.422   9.7716  849.896   13.922  829.254   13.718  291.362   2.3892  287.803   2.3832 3.559174 3.374629 
1 1 1    4   32    9 o  227.700   1.4747  518.935   6.7159  521.269   9.4902  516.594   9.5052  228.214   2.0792  227.187   2.0919 1.027069 2.949480 
1 1 1    4   32   10 o  297.873   1.9979  893.421   11.054  875.917   19.605  901.580   13.384  295.632   3.3158  300.113   2.2299 -4.480865 3.995896 
1 1 1    4   32   11 o  225.543   1.6618  509.582   7.4858  502.979   10.839  515.602   10.350  224.138   2.4180  226.948   2.2804 -2.810089 3.323693 
1 1 1    4   32   12 o  144.958   1.6001  208.661   4.2554  206.146   5.0748  214.618   7.8103  143.530   1.7679  146.387   2.6677 -2.857239 3.200297 
1 1 1    4   32   13 o  203.457   1.5715  416.591   6.1933  423.405   7.8711  405.515   10.035  205.682   1.9134  201.231   2.4935 4.451050 3.143030 
1 1 1    4   32   14 o   34.066   3.4775   11.420   2.2105   10.995   2.6586   12.373   3.9787   33.094   4.0168   35.038   5.6777 -1.944092 6.954923 
1 1 1    4   32   15 o  112.675   1.4878  127.399   3.2021  128.116   3.9834  126.087   5.3835  113.144   1.7603  112.207   2.3989 0.9373550 2.975509 
1 1 1    4   32   16 o   53.809   2.3410   29.019   2.3514   28.986   2.8523   29.088   4.1544   53.790   2.6513   53.829   3.8589 -0.3907394E-01 4.681973 
1 1 1    4   32   17 o   49.080   2.7705   23.779   2.6813   21.904   3.4618   26.591   4.2391   46.714   3.7053   51.447   4.1199 -4.733135 5.540974 
1 1 1    4   32   18 o   89.036   2.3238   79.437   3.9480   79.224   4.8951   79.835   6.6778   88.907   2.7529   89.164   3.7446 -0.2569580 4.647666 
1 1 1    4   32   19 o   31.684   4.6397   10.470   2.8352   9.6398   3.8196   11.490   4.2312   30.269   6.4966   33.098   6.6258 -2.829454 9.279438 
1 1 1    4   32   20 o   46.271   2.6808   20.163   2.2636   18.424   2.6501   24.854   4.3529   42.853   3.0922   49.689   4.3802 -6.836227 5.361646 
1 1 1    4   32   21 o   60.328   2.5053   37.572   2.5228   38.458   2.8834   34.682   5.2094   61.958   2.3269   58.698   4.4375 3.260185 5.010574 
1 1 1    4   32   22 o   70.904   2.1666   48.338   2.6592   46.395   3.0419   54.634   5.4757   68.059   2.2348   73.750   3.7124 -5.690697 4.333121 
1 1 1    4   32   23 f   80.094   2.0428   63.303   2.9035   62.091   3.3819   66.702   5.6626   78.722   2.1480   81.466   3.4755 -2.743607 4.085696 
1 1 1    4   32   24 f   75.896   1.9799   57.588   2.8354   57.171   3.4694   58.429   4.9202   75.525   2.2969   76.267   3.2257 -0.7419815 3.959860 
1 1 1    4   32   25 o   19.591   5.2652   2.8666   2.8488   3.7968   3.5650   1.2234   4.7385   20.337   7.1038   18.845   7.7733 1.492142 10.53033 
1 1 1    4   32   26 o   82.840   1.9128   68.910   3.0183   68.990   3.7387   68.758   5.1149   82.956   2.2534   82.724   3.0915 0.2315369 3.825622 
1 1 1    4   32   27 o   59.563   2.4467   34.539   2.8171   31.500   3.4953   40.172   4.7590   55.981   3.1218   63.145   3.7683 -7.164089 4.893497 
1 1 1    4   32   28 o   71.281   2.1285   50.767   2.9859   49.376   3.8668   52.823   4.6994   70.109   2.7577   72.453   3.2431 -2.343773 4.257064 
1 1 1    4   32   29 o   16.868   4.8497   1.2770   2.5828   2.3405   3.2554  -0.5297   4.2432   17.613   6.6902   16.122   7.0228 1.490551 9.699426 
1 1 1    4   32   30 o   68.992   2.3350   44.845   3.0852   37.639   3.7576   59.754   5.4047   61.099   3.0750   76.886   3.5148 -15.78758 4.670042 
1 1 1    4   32   31 o   74.031   2.0390   54.328   2.9551   51.062   3.7617   59.591   4.7757   71.221   2.6409   76.842   3.1075 -5.620926 4.078089 
1 1 1    4   32   32 o   43.357   3.4588   17.494   2.8093   14.533   3.3346   24.732   5.2141   37.726   4.4196   48.988   5.3218 -11.26203 6.917658 
1 1 1    4   32   33 o   54.215   2.8736   30.463   2.8363   31.097   3.3966   29.003   5.1549   55.415   3.0647   53.015   4.8617 2.399883 5.747107 
1 1 1    4   32   34 o   36.276   6.7173   15.795   4.6634   16.695   5.4598   13.366   8.9671   38.927   7.2827   33.625   11.289 5.301506 13.43452 
1 1 1    4   32   35 o   45.541   3.7989   21.437   3.3666   22.885   5.4969   20.567   4.2587   46.546   5.9048   44.537   4.7812 2.008999 7.597789 
1 1 1    4   32   36 o   48.415   6.4578   26.428   4.4946   28.205   11.223   26.089   4.9051   46.785   11.950   50.045   4.9007 -3.259331 12.91569 
1 1 1    4   32   37 o   15.713   5.4049  -3.2981   3.0590  -5.8069   9.6426  -3.0174   3.2256   19.895   9.3540   11.530   5.4179 8.365207 10.80977 
1 1 1    4   32   38 o   32.321   10.349   0.0000   0.0000  ?   ?    13.508   7.5554  ?   ?    32.321   10.349      ?      ? 
1 1 1    4   32   39 o   26.205   6.7132   5.3930   5.6781  -6.4527   8.2035   16.287   7.8671   17.632   8.4140   34.779   10.463 -17.14653 13.42644 
1 1 1    4   32   40 o   28.519   7.4282   10.859   6.0756   4.2746   9.0016   16.368   8.2341   23.334   10.196   33.703   10.806 -10.36942 14.85645 
1 1 1    4   32   41 o   27.733   7.2572   10.030   6.1690   0.6351   9.4588   16.984   8.1381   21.394   9.7831   34.073   10.722 -12.67956 14.51446 
1 1 1    4   32   42 o   24.315   7.0922   6.2869   5.8399   1.3698   8.1406   11.501   8.3825   20.593   9.2998   28.036   10.710 -7.442621 14.18441 
1 1 1    4   32   43 o   22.054   6.8411   1.8418   6.1850   11.230   9.1441  -6.0753   8.3972   26.984   10.913   17.124   8.2526 9.860565 13.68217 
1 1 1    4   33    0 o   24.154   5.8972   7.5352   3.2418   13.226   4.6595   2.1959   4.5132   33.845   7.9289   14.463   8.7317 0.000000 0.000000 
1 1 1    4   33    1 o  195.623   1.8623  375.146   6.5324  365.437   7.6442  401.433   12.578  191.087   2.0002  200.159   3.1420 -9.071747 3.724622 
1 1 1    4   33    2 o  283.210   2.0523  798.017   10.881  788.225   13.197  818.809   19.231  280.597   2.3517  285.823   3.3641 -5.225525 4.104574 
1 1 1    4   33    3 o   73.532   2.2509   54.179   3.1021   54.177   3.7775   54.184   5.4361   73.556   2.5678   73.508   3.6976 0.4740906E-01 4.501729 
1 1 1    4   33    4 o  158.953   1.4711  250.890   4.5982  242.501   5.9356  263.479   7.2715  155.667   1.9065  162.239   2.2410 -6.571106 2.942257 
1 1 1    4   33    5 o   72.835   1.7860   53.368   2.5892   57.827   3.6029   48.606   3.7233   76.001   2.3703   69.668   2.6722 6.332840 3.571955 
1 1 1    4   33    6 o  100.812   1.4873  101.567   2.9948   98.944   4.1103  104.536   4.3723   99.428   2.0670  102.196   2.1392 -2.767746 2.974633 
1 1 1    4   33    7 o  143.447   1.3624  205.748   3.9058  217.318   5.6071  194.843   5.4438  147.363   1.9025  139.532   1.9507 7.830719 2.724849 
1 1 1    4   33    8 o  117.453   1.3889  138.059   3.2602  137.926   4.5241  138.202   4.7024  117.396   1.9268  117.510   2.0008 -0.1138382 2.777776 
1 1 1    4   33    9 o  142.481   1.4330  202.696   4.0572  207.430   6.1252  198.995   5.4157  143.953   2.1275  141.009   1.9203 2.944168 2.866006 
1 1 1    4   33   10 o   46.595   2.4126   21.590   2.2364   23.490   3.3816   20.113   2.9815   48.399   3.4935   44.791   3.3283 3.608120 4.825130 
1 1 1    4   33   11 o  136.691   1.8915  184.961   4.3312  183.161   4.9145  191.223   9.1656  135.283   1.8164  138.100   3.3185 -2.817032 3.783036 
1 1 1    4   33   12 o   58.811   2.5894   35.025   3.0015   36.898   3.9875   32.576   4.5593   60.662   3.2867   56.961   4.0021 3.700603 5.178757 
1 1 1    4   33   13 o  159.643   1.5753  255.191   5.0295  258.314   7.1176  252.076   7.1080  160.620   2.2157  158.667   2.2399 1.953522 3.150608 
1 1 1    4   33   14 o  107.701   1.5665  117.041   3.2192  119.219   4.0132  113.111   5.3912  109.139   1.8386  106.263   2.5367 2.875473 3.132963 
1 1 1    4   33   15 o   76.585   1.9576   60.291   2.8180   63.585   3.4936   54.155   4.7676   79.687   2.1921   73.483   3.2441 6.204460 3.915236 
1 1 1    4   33   16 o  118.340   1.9083  144.036   3.7752  147.228   4.3154  133.627   7.7930  121.280   1.7791  115.400   3.3765 5.879601 3.816556 
1 1 1    4   33   17 o   29.860   3.9951   8.5227   2.1644   7.1700   2.5843   11.701   3.9615   26.230   5.1085   33.489   6.1438 -7.259371 7.990176 
1 1 1    4   33   18 o  192.739   1.4665  369.309   5.5045  360.470   6.9865  383.777   8.9384  189.750   1.8410  195.727   2.2834 -5.977112 2.933096 
1 1 1    4   33   19 o   70.760   2.1941   50.031   2.6194   49.856   2.9860   50.615   5.4561   70.554   2.1161   70.965   3.8442 -0.4102173 4.388135 
1 1 1    4   33   20 o  189.967   1.6171  360.712   5.7728  359.252   7.0402  363.708   10.085  189.435   1.8582  190.499   2.6471 -1.063858 3.234197 
1 1 1    4   33   21 f   61.742   2.9925   38.499   2.7688   38.561   3.0395   38.196   6.7116   62.027   2.4502   61.457   5.4604 0.5702744 5.984931 
1 1 1    4   33   22 o   88.189   1.7680   78.092   2.9100   78.283   3.5325   77.689   5.1332   88.400   1.9980   87.977   2.9173 0.4229431 3.535930 
1 1 1    4   33   23 o  130.702   1.5332  170.492   3.8094  168.979   4.6958  173.404   6.5151  129.899   1.8075  131.506   2.4771 -1.606796 3.066445 
1 1 1    4   33   24 o  124.159   1.6561  153.315   3.7973  151.353   4.5515  157.807   6.8876  122.924   1.8514  125.393   2.7464 -2.469162 3.312130 
1 1 1    4   33   25 o  166.280   2.0928  273.663   6.7210  293.052   11.217  262.804   8.3946  170.722   3.2852  161.837   2.5935 8.884933 4.185581 
1 1 1    4   33   26 o   57.205   2.4659   32.205   2.7532   29.804   3.4774   36.239   4.5073   54.441   3.1937   59.968   3.7581 -5.526493 4.931843 
1 1 1    4   33   27 o  152.078   1.6935  232.136   5.1494  230.717   7.3606  233.496   7.2067  151.615   2.4274  152.540   2.3622 -0.9253235 3.387078 
1 1 1    4   33   28 o   97.132   1.7428   93.012   3.2922   87.645   4.1427  102.213   5.4239   93.443   2.2167  100.821   2.6899 -7.378311 3.485552 
1 1 1    4   33   29 o   83.695   1.8510   67.510   2.9816   60.401   3.6688   81.338   5.1168   77.525   2.3662   89.865   2.8470 -12.33929 3.701907 
1 1 1    4   33   30 o   21.471   5.0403   4.4838   2.4689   3.7822   3.1265   5.6461   4.0241   19.625   6.6661   23.317   7.5619 -3.691620 10.08062 
1 1 1    4   33   31 o   83.312   1.9160   69.527   3.1289   67.823   4.0201   72.145   4.9834   82.086   2.4487   84.538   2.9475 -2.451378 3.831945 
1 1 1    4   33   32 o   21.483   4.9409   4.8738   2.5363   6.3812   3.2940   2.6788   3.9749   24.138   6.6252   18.828   7.3318 5.310026 9.881736 
1 1 1    4   33   33 o   39.236   3.8318   15.944   2.8307   15.765   3.4597   16.308   4.9234   39.167   4.4166   39.306   6.2629 -0.1387939 7.663589 
1 1 1    4   33   34 o   20.627   6.4742  -0.2509   5.1706   1.3186   6.2378  -3.6975   9.2436   20.332   8.6768   20.923   9.6110 -0.5915508 12.94830 
1 1 1    4   33   35 o   23.978   6.9647   3.4882   5.0178   7.5712   8.9993   1.6462   6.0445   27.694   10.965   20.261   8.5902 7.433149 13.92947 
1 1 1    4   33   36 o   45.243   6.7359   25.704   5.4611   22.350   10.158   27.068   6.4766   40.656   11.801   49.830   6.4988 -9.173588 13.47185 
1 1 1    4   33   37 o   22.988   9.7879   0.0000   0.0000  ?   ?    3.4570   7.9053  ?   ?    22.988   9.7879      ?      ? 
1 1 1    4   33   38 o   38.354   7.2366   20.143   5.8392   14.972   9.0194   23.875   7.6616   32.761   11.313   43.946   9.0270 -11.18478 14.47316 
1 1 1    4   33   39 o   25.900   7.2777   7.9189   5.8626   11.774   8.1122   3.7047   8.4820   29.087   10.660   22.714   9.9112 6.373295 14.55538 
1 1 1    4   33   40 o   21.936   6.7332   3.0839   5.6395   6.7251   7.8998  -0.7001   8.0532   24.278   10.028   19.595   8.9884 4.682108 13.46650 
1 1 1    4   33   41 o   26.478   7.2515   9.3556   5.6678   13.008   7.9825   5.6418   8.0489   29.668   10.603   23.289   9.8949 6.379608 14.50297 
1 1 1    4   33   42 o   27.954   7.2039   10.440   6.0633   1.2142   8.7386   19.006   8.4200   20.731   9.4524   35.178   10.874 -14.44766 14.40780 
1 1 1    4   34    0 o   53.480   4.4753   29.452   4.3283   29.359   5.2027   29.662   7.8007   53.440   4.9470   53.519   7.4592 0.000000 0.000000 
1 1 1    4   34    1 o   42.217   3.0748   17.729   2.5838   20.137   3.8665   15.785   3.4732   44.785   4.3168   39.649   4.3799 5.135914 6.149665 
1 1 1    4   34    2 o  164.047   1.3989  269.141   4.5865  264.258   6.3480  274.474   6.6339  162.493   1.9533  165.601   2.0030 -3.107605 2.797738 
1 1 1    4   34    3 o  121.898   1.6097  147.721   3.8351  144.030   4.8982  153.569   6.1651  119.958   2.0416  123.839   2.4891 -3.881241 3.219330 
1 1 1    4   34    4 o   38.361   3.1195   14.651   2.3506   11.152   3.1718   18.915   3.5010   33.310   4.7609   43.412   4.0323 -10.10184 6.239031 
1 1 1    4   34    5 o  189.462   1.7816  361.169   6.2907  364.190   7.6376  354.797   11.093  190.750   2.0020  188.174   2.9475 2.576477 3.563111 
1 1 1    4   34    6 o   53.242   2.4271   28.362   2.5576   27.989   3.3716   28.867   3.9252   52.841   3.1903   53.644   3.6586 -0.8026390 4.854194 
1 1 1    4   34    7 o  147.666   1.4724  219.317   4.3094  226.933   5.7816  209.796   6.4644  150.576   1.9198  144.756   2.2329 5.819534 2.944720 
1 1 1    4   34    8 o  108.343   1.6022  117.513   3.4710  116.657   4.8503  118.411   4.9693  107.940   2.2468  108.746   2.2848 -0.8062897 3.204432 
1 1 1    4   34    9 o  181.789   1.4914  331.055   5.3717  332.403   7.1333  329.289   8.1641  182.231   1.9572  181.346   2.2510 0.8841400 2.982869 
1 1 1    4   34   10 f   57.381   2.3040   33.026   2.6431   32.023   3.7424   34.024   3.7335   56.509   3.3113   58.253   3.2046 -1.743523 4.608025 
1 1 1    4   34   11 o   28.068   4.6378   8.4252   2.5580   9.5743   3.4169   6.9598   3.8585   30.309   5.8454   25.828   7.2021 4.481211 9.275700 
1 1 1    4   34   12 o   49.709   2.6261   24.299   2.4869   23.221   3.0494   26.439   4.2975   48.123   3.1683   51.296   4.1889 -3.173061 5.252193 
1 1 1    4   34   13 o   82.217   1.9720   67.983   3.2277   70.691   4.4135   64.869   4.7323   83.994   2.6273   80.441   2.9415 3.553452 3.943984 
1 1 1    4   34   14 o  140.865   1.8918  198.979   5.3257  202.338   7.4278  195.426   7.6399  142.096   2.6137  139.634   2.7357 2.462311 3.783543 
1 1 1    4   34   15 o   70.762   1.9948   49.959   2.6824   49.429   3.3040   50.984   4.5946   70.243   2.3518   71.282   3.2228 -1.039925 3.989685 
1 1 1    4   34   16 o  172.028   1.5861  298.027   5.1756  301.512   6.3978  291.429   8.8042  173.539   1.8433  170.517   2.5816 3.022476 3.172183 
1 1 1    4   34   17 o  122.420   1.6628  151.878   3.6989  154.374   4.4124  145.979   6.7840  124.180   1.7766  120.659   2.8112 3.521271 3.325583 
1 1 1    4   34   18 o  113.224   1.7826  129.379   3.6575  130.665   4.3475  126.265   6.7659  114.243   1.9028  112.206   3.0149 2.037193 3.565166 
1 1 1    4   34   19 o   87.199   1.9433   75.505   2.9635   74.735   3.4310   77.770   5.8808   86.388   1.9858   88.010   3.3410 -1.621948 3.886613 
1 1 1    4   34   20 o   94.391   1.9613   93.324   3.1992   97.637   3.7375   81.503   6.1876   98.734   1.8927   90.047   3.4358 8.686928 3.922589 
1 1 1    4   34   21 o   91.492   1.7493   83.441   3.0023   82.535   3.6493   85.338   5.2812   90.769   2.0102   92.215   2.8635 -1.446060 3.498664 
1 1 1    4   34   22 o  148.515   1.4812  217.256   4.2177  208.387   5.2148  234.031   7.1718  144.246   1.8076  152.784   2.3470 -8.537979 2.962444 
1 1 1    4   34   23 o   68.361   2.2242   45.144   2.7419   42.932   3.2051   51.178   5.2949   65.426   2.4494   71.296   3.7133 -5.870270 4.448402 
1 1 1    4   34   24 o   50.758   2.6014   25.071   2.4606   23.656   2.9447   28.346   4.4793   48.521   3.0344   52.995   4.2262 -4.473347 5.202739 
1 1 1    4   34   25 o   38.356   3.8352   14.923   2.9317   14.550   3.9628   15.375   4.3574   37.849   5.2351   38.862   5.6061 -1.013790 7.670412 
1 1 1    4   34   26 o   33.953   3.9891   10.966   2.5461   8.2373   3.1269   16.334   4.3858   27.890   5.7983   40.015   5.4802 -12.12410 7.978255 
1 1 1    4   34   27 o   44.359   3.4433   17.424   2.8421   11.746   3.4009   30.571   5.1752   33.925   5.0124   54.794   4.7224 -20.86829 6.886593 
1 1 1    4   34   28 o   16.766   4.7742   1.3584   2.3675   0.8186   2.9471   2.3408   3.9755   14.893   6.1345   18.639   7.3171 -3.746836 9.548403 
1 1 1    4   34   29 o   35.847   3.8318   12.587   2.5686   11.514   3.0703   15.089   4.6887   33.577   4.5720   38.117   6.1505 -4.539730 7.663676 
1 1 1    4   34   30 o   46.768   2.8231   22.046   2.5553   21.423   3.2106   23.123   4.2208   45.971   3.4919   47.564   4.4370 -1.592743 5.646248 
1 1 1    4   34   31 o   18.543   4.4519   2.8317   2.4170   6.0179   3.0233  -2.8108   4.0234   23.475   6.3048   13.611   6.2871 9.864046 8.903822 
1 1 1    4   34   32 f   62.507   3.3512   38.690   4.0463   46.826   6.8778   34.383   5.0038   67.159   5.1205   57.854   4.3245 9.304852 6.702323 
1 1 1    4   34   33 o   43.693   4.4485   17.819   3.6201   28.177   6.8133   13.745   4.2732   51.308   6.6397   36.078   5.9221 15.22959 8.896983 
1 1 1    4   34   34 o   23.697   6.8969   4.1115   5.1121   3.5179   8.6578   4.4292   6.3342   24.342   10.299   23.051   9.1765 1.291155 13.79386 
1 1 1    4   34   35 o   15.746   7.0924   0.0000   0.0000  ?   ?   -1.2835   4.7044  ?   ?    15.746   7.0924      ?      ? 
1 1 1    4   34   36 o   27.261   10.426   0.0000   0.0000  ?   ?    8.6440   7.9513  ?   ?    27.261   10.426      ?      ? 
1 1 1    4   34   37 o   22.479   9.6116   0.0000   0.0000  ?   ?    3.4289   7.6798  ?   ?    22.479   9.6116      ?      ? 
1 1 1    4   34   38 o   21.733   6.7967   1.9933   5.7298   5.1770   8.9723  -0.1992   7.4458   23.968   10.322   19.498   8.8447 4.470055 13.59339 
1 1 1    4   34   39 o   23.507   7.1252   5.3086   6.0095   3.9636   8.8556   6.4568   8.1817   22.834   10.044   24.179   10.109 -1.344078 14.25042 
1 1 1    4   34   40 o   21.007   6.6514   1.8576   5.8206  -0.5733   8.7018   3.8259   7.8300   20.074   9.2626   21.939   9.5481 -1.865618 13.30273 
1 1 1    4   34   41 o   36.752   7.8587   20.899   6.4146   16.806   9.0168   25.093   9.1274   32.455   11.301   41.048   10.923 -8.593365 15.71737 
1 1 1    4   35    0 o   80.858   2.4777   65.914   3.9789   64.937   5.8283   66.767   5.4453   80.269   3.6467   81.447   3.3551 0.000000 0.000000 
1 1 1    4   35    1 o  228.936   1.6918  523.435   7.5993  532.218   12.017  517.582   9.8101  230.501   2.6067  227.371   2.1573 3.129974 3.383577 
1 1 1    4   35    2 o   66.702   2.0011   44.622   2.6671   43.146   3.8103   46.040   3.7346   65.616   2.9035   67.788   2.7547 -2.171738 4.002270 
1 1 1    4   35    3 o  220.238   1.7475  484.943   7.6851  471.538   10.521  500.279   11.253  216.987   2.4243  223.489   2.5176 -6.501862 3.495023 
1 1 1    4   35    4 o  187.574   1.4376  352.214   5.3926  352.424   7.5821  351.998   7.6713  187.632   2.0205  187.516   2.0455 0.1158905 2.875138 
1 1 1    4   35    5 o  141.783   1.4229  201.252   4.0344  204.844   5.7054  197.659   5.7056  143.050   1.9942  140.517   2.0302 2.533798 2.845819 
1 1 1    4   35    6 o  231.038   1.5285  534.398   7.0622  544.044   10.031  524.917   9.9445  233.107   2.1516  228.970   2.1716 4.136795 3.056962 
1 1 1    4   35    7 o  207.566   1.5836  430.502   6.5174  438.197   9.9286  424.675   8.6393  209.176   2.3733  205.957   2.0974 3.219086 3.167215 
1 1 1    4   35    8 o   46.817   2.5816   21.925   2.4132   20.633   3.3021   23.406   3.5355   45.342   3.6413   48.292   3.6605 -2.950188 5.163177 
1 1 1    4   35    9 o  219.021   1.7471  481.720   7.3517  484.875   9.2135  476.192   12.197  220.063   2.0934  217.979   2.7977 2.084717 3.494189 
1 1 1    4   35   10 o   66.341   2.4062   44.168   3.1574   44.209   4.1688   44.113   4.8354   66.393   3.1395   66.288   3.6473 0.1050873 4.812361 
1 1 1    4   35   11 o  229.750   1.8206  529.913   8.3389  542.876   11.431  515.168   12.192  232.781   2.4553  226.720   2.6887 6.060272 3.641103 
1 1 1    4   35   12 o  127.996   1.7155  163.621   4.2092  162.335   5.2413  165.957   7.0639  127.324   2.0582  128.668   2.7450 -1.343933 3.430950 
1 1 1    4   35   13 o  161.226   1.6218  260.734   4.9430  261.426   6.0745  259.378   8.5044  161.590   1.8796  160.861   2.6434 0.7284698 3.243516 
1 1 1    4   35   14 o   88.391   2.1410   76.925   3.6620   72.944   4.5761   84.014   6.1066   85.300   2.6824   91.481   3.3376 -6.181007 4.281913 
1 1 1    4   35   15 o   53.050   3.0058   27.767   3.1077   26.043   3.9216   30.678   5.0949   50.907   3.8517   55.192   4.6156 -4.284943 6.011653 
1 1 1    4   35   16 o   45.167   3.1112   18.759   2.3574   17.442   2.6437   23.871   5.2083   41.697   3.1701   48.637   5.3543 -6.939480 6.222380 
1 1 1    4   35   17 o   67.600   2.1821   47.068   2.7960   50.068   3.5062   41.829   4.6336   70.679   2.4804   64.522   3.5907 6.156921 4.364125 
1 1 1    4   35   18 o   75.532   1.9358   56.034   2.7293   54.003   3.2839   60.571   4.9080   73.407   2.2368   77.658   3.1600 -4.251701 3.871553 
1 1 1    4   35   19 o  108.451   1.5804  119.352   3.2785  123.214   4.1150  112.641   5.4249  110.919   1.8550  105.983   2.5593 4.936623 3.160865 
1 1 1    4   35   20 f   36.332   3.9586   13.952   2.4638   14.389   2.9038   12.827   4.6553   37.805   3.8405   34.859   6.9234 2.946522 7.917202 
1 1 1    4   35   21 o   97.039   1.7144   96.033   3.1300   99.386   3.8616   89.611   5.3441   99.601   1.9386   94.478   2.8282 5.122658 3.428833 
1 1 1    4   35   22 f   35.196   3.8248   11.708   2.4567   10.597   2.8735   14.726   4.7365   32.391   4.4356   38.000   6.2322 -5.608379 7.649504 
1 1 1    4   35   23 o   55.625   2.4116   28.252   2.5226   23.247   3.0052   40.191   4.6416   48.087   3.1247   63.163   3.6742 -15.07645 4.823285 
1 1 1    4   35   24 o   49.336   3.0448   24.785   2.9703   25.909   3.9712   23.357   4.4751   50.662   3.9193   48.009   4.6607 2.653011 6.089550 
1 1 1    4   35   25 o   99.438   1.8061   99.425   3.5748  100.120   4.8355   98.587   5.3086   99.845   2.4215   99.030   2.6803 0.8151321 3.612160 
1 1 1    4   35   26 o  103.945   1.6734  107.328   3.4226  102.048   4.4127  115.300   5.4225  100.810   2.1886  107.080   2.5320 -6.270599 3.346808 
1 1 1    4   35   27 o  140.175   1.4999  193.945   4.0922  183.535   5.1599  211.593   6.7185  135.247   1.9076  145.102   2.3151 -9.855179 2.999739 
1 1 1    4   35   28 o  145.673   1.6650  212.814   4.5221  211.702   5.4748  215.202   8.0224  145.228   1.8849  146.118   2.7452 -0.8901672 3.329996 
1 1 1    4   35   29 o   97.009   1.7022   94.745   3.1958   94.708   4.0399   94.807   5.2244   97.068   2.0809   96.950   2.6944 0.1177750 3.404393 
1 1 1    4   35   30 o   60.054   2.3388   34.543   2.7032   29.509   3.3168   44.499   4.6649   53.969   3.0729   66.138   3.5266 -12.16914 4.677590 
1 1 1    4   35   31 o  103.878   2.4274  110.043   4.8223  109.169   8.0782  110.526   6.0107  103.284   3.9107  104.473   2.8767 -1.189102 4.854749 
1 1 1    4   35   32 o   61.646   3.5369   40.097   4.1856   37.139   6.8027   41.899   5.3097   59.427   5.7235   63.866   4.1569 -4.438980 7.073810 
1 1 1    4   35   33 o   50.887   5.4557   25.888   5.0673   36.166   9.8785   22.217   5.9031   56.344   8.7663   45.430   6.4969 10.91350 10.91133 
1 1 1    4   35   34 o   17.560   7.5615   0.0000   0.0000  ?   ?    0.7369   4.8132  ?   ?    17.560   7.5615      ?      ? 
1 1 1    4   35   35 o   45.786   5.8551   0.0000   0.0000  ?   ?    22.638   5.3616  ?   ?    45.786   5.8551      ?      ? 
1 1 1    4   35   36 o   16.619   7.5346   0.0000   0.0000  ?   ?   -1.2820   5.3961  ?   ?    16.619   7.5346      ?      ? 
1 1 1    4   35   37 o   18.175   8.5659   0.0000   0.0000  ?   ?   -4.3959   8.1831  ?   ?    18.175   8.5659      ?      ? 
1 1 1    4   35   38 o   28.082   10.457   0.0000   0.0000  ?   ?    11.049   7.8555  ?   ?    28.082   10.457      ?      ? 
1 1 1    4   35   39 f   21.424   6.6297   2.2563   5.5450  -2.0313   7.5922   7.1582   8.1179   18.354   8.5387   24.494   10.144 -6.140108 13.25943 
1 1 1    4   35   40 o   51.503   5.9504   33.338   6.1263   33.145   8.5326   33.545   8.8015   51.515   8.2817   51.492   8.5464 0.2235031E-01 11.90074 
1 1 1    4   36    0 o   61.584   3.1826   38.255   3.8435   45.844   5.7328   32.059   5.1802   67.214   4.3007   55.954   4.6926 0.000000 0.000000 
1 1 1    4   36    1 o   19.884   4.4219   2.9801   2.3600   7.1477   3.3303  -1.2239   3.3448   26.071   6.4209   13.697   6.0816 12.37364 8.843859 
1 1 1    4   36    2 o  148.655   1.7635  221.298   5.2407  230.838   7.4797  212.099   7.3450  151.804   2.4636  145.506   2.5239 6.298141 3.526983 
1 1 1    4   36    3 o  101.427   1.5911  103.044   3.2270  104.888   4.5493  101.176   4.5783  102.343   2.2226  100.512   2.2775 1.831009 3.182258 
1 1 1    4   36    4 o   47.401   3.1557   23.000   2.8688   24.145   3.6321   21.100   4.6776   49.041   3.7031   45.761   5.1109 3.279312 6.311443 
1 1 1    4   36    5 o  171.036   1.4459  292.900   4.9458  294.103   6.9855  291.691   7.0033  171.389   2.0379  170.683   2.0516 0.7056274 2.891708 
1 1 1    4   36    6 o  134.050   1.5625  180.247   4.1732  176.435   6.1406  183.518   5.6888  132.721   2.3133  135.378   2.1011 -2.657120 3.125083 
1 1 1    4   36    7 o   72.020   2.1753   51.981   3.1311   50.982   4.3328   53.074   4.5299   71.299   3.0385   72.742   3.1137 -1.442665 4.350582 
1 1 1    4   36    8 o  232.780   1.6512  543.100   7.6202  545.002   10.140  540.632   11.551  233.276   2.1734  232.284   2.4863 0.9916229 3.302327 
1 1 1    4   36    9 o  106.793   1.7178  116.738   3.5802  129.242   4.7453  100.215   5.4548  113.602   2.0886   99.984   2.7278 13.61835 3.435574 
1 1 1    4   36   10 o  130.491   1.7879  171.014   4.5768  172.540   5.9360  168.775   7.1872  131.239   2.2615  129.742   2.7698 1.496979 3.575805 
1 1 1    4   36   11 o   28.524   5.0063   8.6113   2.9800   12.407   4.2094   4.7977   4.2194   34.452   6.3470   22.597   7.7440 11.85533 10.01267 
1 1 1    4   36   12 o  284.239   1.8559  808.640   10.528  826.578   15.470  793.164   14.369  287.153   2.6936  281.324   2.5538 5.829254 3.711832 
1 1 1    4   36   13 o  105.636   1.6756  113.331   3.4013  117.717   4.3015  106.013   5.5561  108.429   1.9836  102.843   2.7012 5.586021 3.351295 
1 1 1    4   36   14 o  305.700   1.8093  937.567   11.049  962.124   15.382  911.393   15.880  309.860   2.4820  301.541   2.6332 8.319031 3.618578 
1 1 1    4   36   15 o   99.916   1.7298   99.383   3.3301   97.556   4.1641  102.624   5.5464   98.682   2.1099  101.150   2.7417 -2.468307 3.459524 
1 1 1    4   36   16 o  127.017   1.7047  161.842   4.3278  166.479   6.0789  157.076   6.1630  128.869   2.3585  125.164   2.4620 3.705696 3.409397 
1 1 1    4   36   17 o   26.530   5.2510   7.3174   2.8744   6.6310   3.7933   8.2428   4.4048   25.151   7.1827   27.910   7.6617 -2.759140 10.50199 
1 1 1    4   36   18 o   45.015   2.9273   19.588   2.3748   18.577   2.7738   22.362   4.5957   42.999   3.2254   47.031   4.8859 -4.032036 5.854505 
1 1 1    4   36   19 o  128.642   1.7622  164.086   4.0026  161.981   4.6553  170.054   7.8379  127.168   1.8304  130.116   3.0119 -2.948578 3.524461 
1 1 1    4   36   20 o   17.940   4.8232   1.7746   2.2552   0.7759   2.6868   4.1555   4.1486   14.376   5.8787   21.504   7.6481 -7.127624 9.646365 
1 1 1    4   36   21 o   85.137   1.8033   70.583   2.8613   67.075   3.4285   78.634   5.1938   81.803   2.0956   88.472   2.9353 -6.668762 3.606561 
1 1 1    4   36   22 o   31.845   4.3312   12.450   2.3753   14.892   2.8293   6.6177   4.3723   38.436   3.6805   25.253   7.8417 13.18324 8.662433 
1 1 1    4   36   23 o   56.912   2.4929   34.661   2.5980   38.619   3.2132   27.189   4.4149   62.002   2.5912   51.823   4.2596 10.17939 4.985854 
1 1 1    4   36   24 o   35.236   3.9786   13.009   2.6655   13.376   3.4460   12.462   4.2056   36.241   4.7544   34.231   6.3807 2.009453 7.957195 
1 1 1    4   36   25 f   54.898   2.7856   28.108   2.9090   23.092   3.5114   39.082   5.1940   47.766   3.6757   62.031   4.1866 -14.26540 5.571214 
1 1 1    4   36   26 o   40.336   3.1504   15.544   2.4576   12.466   3.0445   21.303   4.1639   34.982   4.3515   45.689   4.5568 -10.70724 6.300818 
1 1 1    4   36   27 o   92.082   1.7269   85.883   3.0691   87.493   3.8838   83.206   5.0084   93.319   2.0809   90.844   2.7566 2.474838 3.453851 
1 1 1    4   36   28 o   50.910   2.6110   26.656   2.5319   27.336   3.1591   25.435   4.2336   51.971   3.0393   49.848   4.2465 2.122272 5.222089 
1 1 1    4   36   29 o   77.443   2.7597   61.742   4.0424   59.586   6.8772   62.879   4.9967   76.132   4.5166   78.754   3.1723 -2.621384 5.519376 
1 1 1    4   36   30 o   54.120   3.6043   29.237   3.7791   35.789   6.3780   25.691   4.6913   58.436   5.4572   49.803   4.7099 8.633121 7.208645 
1 1 1    4   36   31 o   60.921   3.4428   38.168   4.0531   39.800   6.7024   37.227   5.0891   61.669   5.4341   60.172   4.2288 1.497375 6.885683 
1 1 1    4   36   32 o   65.193   4.5695   44.344   5.4423   49.706   10.176   42.196   6.4410   66.951   7.5992   63.435   5.0768 3.516033 9.139050 
1 1 1    4   36   33 o   47.059   6.4853   0.0000   0.0000  ?   ?    24.212   6.1038  ?   ?    47.059   6.4853      ?      ? 
1 1 1    4   36   34 o   32.661   7.4022   0.0000   0.0000  ?   ?    12.404   4.7244  ?   ?    32.661   7.4022      ?      ? 
1 1 1    4   36   35 o   43.212   7.0920   0.0000   0.0000  ?   ?    21.170   6.1292  ?   ?    43.212   7.0920      ?      ? 
1 1 1    4   36   36 o   18.433   8.6358   0.0000   0.0000  ?   ?   -3.3067   7.9934  ?   ?    18.433   8.6358      ?      ? 
1 1 1    4   36   37 o   25.095   10.335   0.0000   0.0000  ?   ?    7.5814   8.3639  ?   ?    25.095   10.335      ?      ? 
1 1 1    4   36   38 o   18.960   8.0753   0.0000   0.0000  ?   ?    2.3898   5.3841  ?   ?    18.960   8.0753      ?      ? 
1 1 1    4   36   39 o   34.561   8.2947   0.0000   0.0000  ?   ?    15.339   5.6691  ?   ?    34.561   8.2947      ?      ? 
1 1 1    4   37    0 o  160.859   2.0520  259.316   6.5915  260.637   9.5292  258.103   9.1272  161.245   2.9571  160.473   2.8458 0.000000 0.000000 
1 1 1    4   37    1 o  141.464   1.4741  200.397   4.1704  203.948   5.9211  196.902   5.8748  142.708   2.0745  140.219   2.0949 2.489044 2.948234 
1 1 1    4   37    2 o  168.247   1.4427  283.225   4.8514  277.232   6.7157  289.766   7.0160  166.390   2.0181  170.104   2.0623 -3.714706 2.885405 
1 1 1    4   37    3 o  155.482   1.6348  242.486   5.0066  240.407   7.7696  243.962   6.5470  154.886   2.5082  156.077   2.0974 -1.190689 3.269540 
1 1 1    4   37    4 o   53.205   2.4583   28.287   2.6066   25.156   3.5631   31.892   3.8231   50.048   3.5597   56.362   3.3915 -6.314259 4.916687 
1 1 1    4   37    5 o  234.217   1.7208  549.551   7.9377  548.829   10.358  550.578   12.356  234.073   2.2125  234.362   2.6361 -0.2893524 3.441527 
1 1 1    4   37    6 o  242.755   1.8263  590.312   8.8632  578.362   12.323  603.118   12.757  240.216   2.5650  245.295   2.6004 -5.079422 3.652548 
1 1 1    4   37    7 o  190.248   1.4839  362.394   5.6432  359.589   7.8378  365.413   8.1318  189.488   2.0681  191.008   2.1287 -1.520050 2.967897 
1 1 1    4   37    8 o  180.034   1.8819  326.022   6.6230  330.372   8.5406  319.459   10.490  181.593   2.3516  178.475   2.9387 3.117538 3.763730 
1 1 1    4   37    9 o  116.751   1.5203  136.571   3.5468  138.095   4.9298  134.935   5.1068  117.431   2.0990  116.071   2.1999 1.359505 3.040620 
1 1 1    4   37   10 o   92.092   1.9200   84.332   3.4805   88.726   5.4869   81.374   4.5022   94.067   2.9165   90.118   2.4979 3.949059 3.840008 
1 1 1    4   37   11 o  161.722   1.6138  261.975   5.2195  258.548   7.3325  265.496   7.4315  160.650   2.2821  162.794   2.2825 -2.144440 3.227664 
1 1 1    4   37   12 o   78.461   2.2836   63.217   3.1921   65.009   3.7723   58.701   5.9899   80.540   2.3419   76.382   3.9210 4.157608 4.567154 
1 1 1    4   37   13 o  180.070   1.5039  325.803   5.3514  331.044   7.0755  318.798   8.1802  181.796   1.9460  178.344   2.2934 3.451431 3.007733 
1 1 1    4   37   14 o   24.616   4.4512   6.8207   2.5526   10.085   3.1666   0.7644   4.3135   31.585   5.0129   17.648   7.3568 13.93727 8.902327 
1 1 1    4   37   15 o  140.579   1.5390  197.431   4.1921  195.617   5.2957  200.474   6.8605  139.753   1.8947  141.405   2.4258 -1.652756 3.078057 
1 1 1    4   37   16 o   55.471   2.6510   30.444   2.8286   29.124   3.5111   32.886   4.7748   53.831   3.2612   57.111   4.1803 -3.279545 5.301909 
1 1 1    4   37   17 o   94.058   1.9107   88.782   3.5816   88.726   4.8645   88.847   5.2927   94.040   2.5864   94.076   2.8130 -0.3588104E-01 3.821341 
1 1 1    4   37   18 o  100.672   2.0620  102.783   3.9456  105.103   4.9031   98.519   6.6462  102.371   2.3948   98.974   3.3576 3.397079 4.124089 
1 1 1    4   37   19 f  100.871   1.9237  102.835   3.7829  105.355   4.8697   99.000   6.0072  102.488   2.3758   99.256   3.0261 3.232010 3.847308 
1 1 1    4   37   20 o   90.945   1.8786   83.121   3.3805   83.542   4.4730   82.562   5.1622   91.241   2.4512   90.650   2.8474 0.5918274 3.757108 
1 1 1    4   37   21 o  122.950   1.6900  152.149   4.1396  157.290   5.6712  146.285   6.0564  125.203   2.2648  120.697   2.5089 4.506271 3.379969 
1 1 1    4   37   22 o   59.311   2.6037   35.412   3.0765   31.256   4.2218   40.118   4.4924   55.595   3.7970   63.027   3.5638 -7.432343 5.207479 
1 1 1    4   37   23 o   50.118   2.7922   25.796   2.7379   27.337   3.5886   23.650   4.2353   52.013   3.4498   48.224   4.3913 3.788944 5.584306 
1 1 1    4   37   24 f   66.108   2.2773   44.438   2.9790   46.666   3.9974   41.655   4.4675   68.039   2.9376   64.178   3.4806 3.860748 4.554551 
1 1 1    4   37   25 o   74.090   2.2289   54.816   3.2814   49.797   4.3502   61.443   4.9983   70.214   3.0978   77.965   3.2054 -7.751823 4.457705 
1 1 1    4   37   26 o   78.394   1.8541   60.279   2.7656   56.828   3.3785   67.290   4.8149   75.166   2.2474   81.622   2.9495 -6.456085 3.708179 
1 1 1    4   37   27 o   52.094   3.8236   28.529   3.8900   26.747   6.0792   29.765   5.0621   50.456   6.0242   53.732   4.7105 -3.275547 7.647214 
1 1 1    4   37   28 o   79.979   2.7403   67.325   4.0200   60.028   7.0799   70.797   4.8837   76.321   4.6383   83.636   2.9196 -7.315239 5.480644 
1 1 1    4   37   29 o   23.237   6.0143   4.6052   3.6263   8.3637   5.9799   2.4192   4.5606   27.303   9.2191   19.172   7.7262 8.131821 12.02857 
1 1 1    4   37   30 o   50.407   4.0426   27.125   3.8583   25.508   6.4760   28.015   4.8040   48.783   6.6376   52.032   4.6164 -3.249073 8.085127 
1 1 1    4   37   31 o   53.840   3.8572   29.448   4.0563   36.909   6.6740   25.078   5.1081   58.910   5.6646   48.771   5.2368 10.13904 7.714395 
1 1 1    4   37   32 o   19.635   6.2209  -2.9057   4.7334   5.4695   8.5400  -6.6194   5.6868   24.997   10.382   14.272   6.8570 10.72486 12.44178 
1 1 1    4   37   33 o   18.923   7.6357   0.0000   0.0000  ?   ?    2.6843   4.4624  ?   ?    18.923   7.6357      ?      ? 
1 1 1    4   37   34 o   19.360   8.3086   0.0000   0.0000  ?   ?    1.7938   5.7763  ?   ?    19.360   8.3086      ?      ? 
1 1 1    4   37   35 o   19.390   8.2701   0.0000   0.0000  ?   ?    2.3136   5.6610  ?   ?    19.390   8.2701      ?      ? 
1 1 1    4   37   36 o   42.358   10.304   0.0000   0.0000  ?   ?    24.905   8.6578  ?   ?    42.358   10.304      ?      ? 
1 1 1    4   37   37 o   14.762   6.9614   0.0000   0.0000  ?   ?   -3.7979   5.4195  ?   ?    14.762   6.9614      ?      ? 
1 1 1    4   37   38 o   20.780   8.6425   0.0000   0.0000  ?   ?    4.0687   5.9314  ?   ?    20.780   8.6425      ?      ? 
1 1 1    4   38    0 o   47.640   4.0278   23.760   3.7188   23.844   5.5975   23.693   4.9756   47.581   6.0394   47.698   5.3309 0.000000 0.000000 
1 1 1    4   38    1 o  159.757   1.4745  255.580   4.7113  257.405   6.6686  253.761   6.6569  160.327   2.0797  159.187   2.0909 1.140213 2.949057 
1 1 1    4   38    2 o  128.432   1.5154  165.191   3.8926  165.091   5.5097  165.290   5.5003  128.393   2.1456  128.471   2.1407 -0.7757568E-01 3.030876 
1 1 1    4   38    3 o   17.211   4.5512   1.3594   2.4227   4.4363   3.2416  -2.5339   3.6464   21.142   6.7801   13.279   6.0732 7.862615 9.102373 
1 1 1    4   38    4 o   96.756   2.0553   93.498   3.9366   96.402   6.0532   91.369   5.1822   98.036   3.0872   95.475   2.7139 2.560692 4.110511 
1 1 1    4   38    5 o  119.625   1.6636  143.620   3.9611  140.535   5.8626  146.210   5.3730  118.430   2.4751  120.821   2.2235 -2.390503 3.327209 
1 1 1    4   38    6 o   89.822   2.2749   81.043   3.7586   81.165   4.5069   80.763   6.8113   89.996   2.5040   89.649   3.7989 0.3473511 4.549870 
1 1 1    4   38    7 o  187.581   1.4872  352.382   5.5787  360.069   7.9394  344.885   7.8403  189.602   2.0937  185.559   2.1126 4.043427 2.974354 
1 1 1    4   38    8 o  170.131   1.5823  289.419   5.3658  297.142   7.9665  283.006   7.2595  172.192   2.3133  168.069   2.1597 4.122360 3.164691 
1 1 1    4   38    9 o   83.656   1.8085   70.193   3.0235   70.467   4.1997   69.898   4.3564   83.831   2.5049   83.482   2.6092 0.3486557 3.616938 
1 1 1    4   38   10 o  123.284   1.7456  151.735   4.2136  155.586   6.7181  149.237   5.4100  124.536   2.6972  122.032   2.2166 2.504318 3.491221 
1 1 1    4   38   11 o   18.990   5.1544   1.7115   2.8687  -0.6116   3.7906   4.8255   4.3887   15.237   6.6373   22.743   7.8879 -7.506609 10.30886 
1 1 1    4   38   12 o   74.843   2.4540   59.960   3.2989   65.852   4.0034   47.496   5.8228   81.040   2.4700   68.645   4.2412 12.39500 4.908035 
1 1 1    4   38   13 o   59.832   2.4080   35.991   2.7949   35.985   3.5454   36.001   4.5425   59.865   2.9611   59.799   3.7981 0.6574631E-01 4.816027 
1 1 1    4   38   14 o  107.185   1.6896  116.671   3.4951  121.183   4.4466  109.377   5.6536  109.973   2.0217  104.397   2.7077 5.576401 3.379187 
1 1 1    4   38   15 o   95.306   1.7884   91.365   3.3614   92.621   4.4180   89.637   5.1796   96.113   2.2984   94.500   2.7405 1.613335 3.576731 
1 1 1    4   38   16 o   59.804   2.4313   37.316   2.7004   39.994   3.3302   32.176   4.6144   63.127   2.6377   56.480   4.0850 6.646629 4.862550 
1 1 1    4   38   17 o  125.595   1.7484  157.048   3.9991  155.345   4.7454  161.221   7.4284  124.514   1.9056  126.676   2.9321 -2.161415 3.496874 
1 1 1    4   38   18 f   85.174   2.0007   72.560   3.1106   72.086   3.7015   73.700   5.7387   84.784   2.1829   85.564   3.3535 -0.7801437 4.001333 
1 1 1    4   38   19 o  130.481   1.6922  171.528   4.3929  178.166   5.9873  163.788   6.4650  133.255   2.2466  127.707   2.5312 5.547775 3.384386 
1 1 1    4   38   20 f   70.997   2.2918   51.519   3.2065   56.800   4.3374   45.155   4.7614   75.123   2.8869   66.870   3.5602 8.253479 4.583555 
1 1 1    4   38   21 o   31.347   4.7220   10.422   2.8677   8.7017   3.8466   12.574   4.3028   28.376   6.8466   34.319   6.5048 -5.943525 9.443980 
1 1 1    4   38   22 o   81.599   1.9847   67.266   3.2189   69.070   4.3524   65.089   4.7823   82.847   2.6268   80.352   2.9758 2.494850 3.969344 
1 1 1    4   38   23 o   74.537   2.1079   56.236   3.1159   57.505   4.1736   54.639   4.6835   75.537   2.7626   73.537   3.1844 1.999725 4.215789 
1 1 1    4   38   24 f   19.373   4.9769   3.1634   2.6168   5.0354   3.5542   0.9472   3.8671   22.000   7.1038   16.746   6.9724 5.254683 9.953784 
1 1 1    4   38   25 o  104.154   1.7478  108.899   3.6256  104.652   4.8723  114.168   5.4273  101.915   2.3904  106.393   2.5506 -4.477844 3.495631 
1 1 1    4   38   26 o   91.815   2.5714   85.552   4.5964   87.066   7.4259   84.611   5.8523   92.287   4.0232   91.342   3.2035 0.9458466 5.142837 
1 1 1    4   38   27 o   36.299   5.1958   15.931   3.3754   11.046   6.0850   18.102   4.0567   30.816   9.1880   41.781   4.8546 -10.96494 10.39166 
1 1 1    4   38   28 o   19.902   5.6719   2.6623   3.4711   1.1584   5.6185   3.5905   4.4142   19.411   8.2579   20.393   7.7774 -0.9813538 11.34379 
1 1 1    4   38   29 o   38.326   5.0930   14.624   3.6990   25.122   6.3288   9.1773   4.5587   48.336   6.5467   28.317   7.8035 20.01822 10.18595 
1 1 1    4   38   30 o   25.902   5.7227   5.5519   3.6007   14.429   6.1062   0.8194   4.4584   34.656   8.7924   17.148   7.3275 17.50736 11.44540 
1 1 1    4   38   31 o   44.818   6.3943   25.051   5.1227   21.746   9.3181   26.483   6.1326   40.325   11.175   49.312   6.2182 -8.986908 12.78862 
1 1 1    4   38   32 o   29.045   7.5369   0.0000   0.0000  ?   ?    9.9434   4.4151  ?   ?    29.045   7.5369      ?      ? 
1 1 1    4   38   33 o   27.384   8.0229   0.0000   0.0000  ?   ?    9.1538   4.6739  ?   ?    27.384   8.0229      ?      ? 
1 1 1    4   38   34 o   50.472   5.8815   0.0000   0.0000  ?   ?    28.291   5.9370  ?   ?    50.472   5.8815      ?      ? 
1 1 1    4   38   35 f   24.487   8.0739   0.0000   0.0000  ?   ?    7.4597   4.5865  ?   ?    24.487   8.0739      ?      ? 
1 1 1    4   38   36 f   21.444   9.4465   0.0000   0.0000  ?   ?    3.0729   7.8570  ?   ?    21.444   9.4465      ?      ? 
1 1 1    4   38   37 o   15.592   7.3072   0.0000   0.0000  ?   ?   -2.9284   5.7398  ?   ?    15.592   7.3072      ?      ? 
1 1 1    4   39    0 o   31.353   6.6573   12.543   3.8916   17.776   5.6569   7.8418   5.3619   39.797   8.0092   22.908   10.636 0.000000 0.000000 
1 1 1    4   39    1 o  180.006   1.4851  324.605   5.3459  317.681   7.5180  331.687   7.6032  178.063   2.1111  181.949   2.0894 -3.886353 2.970181 
1 1 1    4   39    2 o   91.694   1.8586   84.333   3.3891   84.333   4.5568   84.332   5.0700   91.709   2.4843   91.679   2.7651 0.3041077E-01 3.717215 
1 1 1    4   39    3 o   97.650   1.8656   96.150   3.6182  100.888   4.9146   90.542   5.3465  100.311   2.4497   94.989   2.8143 5.322144 3.731129 
1 1 1    4   39    4 o  117.689   2.1528  139.267   4.8027  138.443   8.2136  139.696   5.9203  117.348   3.4997  118.031   2.5080 -0.6830444 4.305533 
1 1 1    4   39    5 o   52.406   2.7824   27.722   2.9024   30.926   4.1153   24.552   4.0939   55.445   3.7112   49.366   4.1465 6.079082 5.564716 
1 1 1    4   39    6 o   88.998   1.8464   79.822   3.2705   86.405   4.5470   72.766   4.7077   92.834   2.4490   85.163   2.7639 7.671295 3.692792 
1 1 1    4   39    7 o   24.824   5.4226   6.5163   3.4273   9.9209   4.0664  -1.8334   6.3681   30.602   6.8204   19.046   8.4322 11.55679 10.84527 
1 1 1    4   39    8 o  172.760   1.5826  299.008   5.4456  300.409   8.0850  297.845   7.3674  173.113   2.3352  172.407   2.1366 0.7061615 3.165171 
1 1 1    4   39    9 o   73.934   1.9878   54.891   2.9367   57.672   4.1573   52.122   4.1489   75.810   2.7419   72.058   2.8789 3.752739 3.975675 
1 1 1    4   39   10 o  145.618   1.6443  212.465   4.7874  218.189   6.8740  207.074   6.6713  147.520   2.3298  143.715   2.3210 3.804932 3.288670 
1 1 1    4   39   11 o   66.060   2.4404   43.343   3.2018   37.336   4.2792   50.984   4.8261   60.919   3.5123   71.202   3.3890 -10.28350 4.880701 
1 1 1    4   39   12 o  151.607   1.5268  228.246   4.5460  219.638   5.8479  241.393   7.2270  148.057   1.9749  155.158   2.3289 -7.100250 3.053528 
1 1 1    4   39   13 o  132.632   1.6494  176.701   4.3531  179.528   5.8936  173.307   6.4573  133.821   2.2020  131.442   2.4563 2.379333 3.298866 
1 1 1    4   39   14 o   88.521   1.9519   78.503   3.3961   77.737   4.4025   79.629   5.3368   88.021   2.5008   89.021   2.9975 -0.9998322 3.903736 
1 1 1    4   39   15 o  182.719   1.5357  334.034   5.5202  330.798   7.1701  338.744   8.6501  181.677   1.9733  183.760   2.3537 -2.082916 3.071414 
1 1 1    4   39   16 o  102.860   1.6859  108.465   3.3635  117.403   4.3721   95.503   5.2649  108.215   2.0201   97.505   2.6998 10.71029 3.371898 
1 1 1    4   39   17 o  151.238   1.9303  235.226   5.0799  241.015   5.9197  219.054   9.8942  155.049   1.9090  147.426   3.3557 7.623199 3.860658 
1 1 1    4   39   18 o   57.179   2.3985   32.279   2.6339   30.561   3.2567   35.529   4.4785   55.090   2.9558   59.269   3.7781 -4.178551 4.796961 
1 1 1    4   39   19 o   68.780   2.0638   48.894   2.6811   51.799   3.3463   43.684   4.4808   71.801   2.3303   65.759   3.4070 6.041138 4.127672 
1 1 1    4   39   20 o   28.928   4.2241   7.9417   2.4169   4.1611   3.0327   14.523   4.0013   20.232   6.5648   37.625   5.3174 -17.39241 8.448174 
1 1 1    4   39   21 o   54.518   2.5751   29.831   2.7936   26.391   3.7543   34.098   4.1817   51.023   3.6790   58.013   3.6041 -6.990231 5.150185 
1 1 1    4   39   22 o   26.401   4.7823   7.3908   2.5586   5.5557   3.4115   9.7504   3.8684   22.828   6.8945   29.975   6.6293 -7.147379 9.564591 
1 1 1    4   39   23 o   64.697   2.4299   42.582   3.1239   48.571   4.4530   36.779   4.3836   69.246   3.2153   60.147   3.6440 9.098499 4.859761 
1 1 1    4   39   24 o   74.257   2.7463   53.071   3.8352   65.918   6.9647   47.479   4.5945   80.144   4.3451   68.370   3.3600 11.77358 5.492694 
1 1 1    4   39   25 o   64.883   3.2699   43.646   4.0774   42.480   6.7130   44.329   5.1327   63.908   5.2521   65.857   3.8968 -1.948792 6.539826 
1 1 1    4   39   26 o   78.279   2.7050   62.719   3.9530   62.772   6.9628   62.694   4.8019   77.974   4.4648   78.585   3.0552 -0.6112366 5.410071 
1 1 1    4   39   27 o   47.949   4.2242   22.662   3.8557   29.989   6.8569   19.274   4.6626   53.006   6.4681   42.893   5.4351 10.11214 8.448494 
1 1 1    4   39   28 o   47.970   4.1637   22.929   3.8380   30.847   6.6586   18.990   4.6967   53.593   6.2122   42.347   5.5456 11.24641 8.327381 
1 1 1    4   39   29 o   36.720   5.4834   16.477   3.8490   11.909   6.2631   19.248   4.8790   31.092   9.3320   42.349   5.7605 -11.25678 10.96675 
1 1 1    4   39   30 o   29.055   7.1317   8.3626   4.8025   17.295   8.9734   4.7772   5.6852   35.759   11.260   22.351   8.7552 13.40773 14.26334 
1 1 1    4   39   31 o   42.937   6.8365   0.0000   0.0000  ?   ?    20.635   5.8708  ?   ?    42.937   6.8365      ?      ? 
1 1 1    4   39   32 o   27.741   7.9773   0.0000   0.0000  ?   ?    9.4556   4.6633  ?   ?    27.741   7.9773      ?      ? 
1 1 1    4   39   33 o   20.439   8.4736   0.0000   0.0000  ?   ?    3.5766   5.6736  ?   ?    20.439   8.4736      ?      ? 
1 1 1    4   39   34 o   35.140   8.3726   0.0000   0.0000  ?   ?    15.689   5.8087  ?   ?    35.140   8.3726      ?      ? 
1 1 1    4   39   35 o   26.726   10.493   0.0000   0.0000  ?   ?    9.9932   8.1757  ?   ?    26.726   10.493      ?      ? 
1 1 1    4   39   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   40    0 o   61.949   3.9045   40.012   4.6936   43.263   6.3220   36.019   7.0061   65.045   4.9154   58.854   6.0679 0.000000 0.000000 
1 1 1    4   40    1 o  144.531   1.6268  209.836   4.6796  214.084   6.3502  204.788   6.9228  146.154   2.1724  142.908   2.4221 3.246918 3.253622 
1 1 1    4   40    2 o   86.832   1.9837   76.098   3.4248   81.207   4.7053   70.342   4.9943   89.970   2.6149   83.695   2.9837 6.275314 3.967378 
1 1 1    4   40    3 o  190.124   1.6466  362.291   6.1919  363.181   9.4926  361.632   8.1690  190.291   2.4942  189.957   2.1502 0.3340149 3.293128 
1 1 1    4   40    4 o   65.627   2.2976   43.296   3.0097   46.942   4.2957   39.780   4.2181   68.352   3.1423   62.902   3.3530 5.450390 4.595279 
1 1 1    4   40    5 o  110.018   2.1293  121.040   4.3336  122.979   7.8101  120.177   5.2090  110.561   3.5321  109.475   2.3791 1.086014 4.258582 
1 1 1    4   40    6 o  122.646   1.8590  151.089   4.5544  155.046   6.3405  146.871   6.5461  124.319   2.5501  120.973   2.7056 3.345909 3.717990 
1 1 1    4   40    7 o   79.758   1.9936   63.964   3.1750   66.936   4.4438   60.863   4.5381   81.664   2.7207   77.851   2.9146 3.813805 3.987143 
1 1 1    4   40    8 o   93.844   1.9691   89.264   3.6010   92.485   4.6478   84.425   5.6956   96.028   2.4200   91.661   3.1069 4.367165 3.938200 
1 1 1    4   40    9 o  157.113   1.4929  247.496   4.6888  250.893   6.5606  243.949   6.7037  158.221   2.0732  156.004   2.1486 2.217621 2.985736 
1 1 1    4   40   10 o  191.055   1.6139  364.956   6.1148  374.061   9.3221  358.079   8.1011  193.110   2.4137  189.001   2.1431 4.109055 3.227837 
1 1 1    4   40   11 o   91.925   1.9357   84.750   3.5562   82.357   4.9156   87.378   5.1510   90.568   2.7137   93.282   2.7610 -2.713150 3.871376 
1 1 1    4   40   12 o  136.323   1.6024  188.182   4.3022  198.298   5.7048  174.843   6.5510  140.652   2.0280  131.994   2.4815 8.657669 3.204823 
1 1 1    4   40   13 o   17.121   4.8408   0.8017   2.4602  -0.6547   3.0265   3.6386   4.2240   13.424   5.8884   20.818   7.6850 -7.394036 9.681519 
1 1 1    4   40   14 o   26.646   4.8405   7.2228   2.4969   6.2765   3.0730   9.0614   4.2835   24.275   6.2827   29.017   7.3654 -4.742573 9.680950 
1 1 1    4   40   15 o   97.196   1.8140   94.446   3.4616   92.405   4.4647   97.521   5.4810   95.930   2.3271   98.463   2.7833 -2.532631 3.627935 
1 1 1    4   40   16 o   56.685   3.1023   33.222   2.9229   33.699   3.3295   31.615   6.1039   57.849   2.8778   55.521   5.4969 2.327232 6.204630 
1 1 1    4   40   17 o  103.186   1.6829  107.836   3.3456  110.202   4.2265  103.865   5.4751  104.787   2.0167  101.586   2.6948 3.201805 3.365872 
1 1 1    4   40   18 o   43.479   2.8949   18.831   2.4219   17.908   3.0051   20.542   4.0912   42.068   3.5717   44.890   4.5569 -2.821949 5.789874 
1 1 1    4   40   19 o   61.893   2.2847   38.841   2.7339   39.211   3.4601   38.228   4.4602   62.372   2.7737   61.413   3.6313 0.9585495 4.569437 
1 1 1    4   40   20 o   36.106   3.2066   13.060   2.2745   11.996   2.9091   14.735   3.6480   34.301   4.2406   37.912   4.8111 -3.610439 6.413213 
1 1 1    4   40   21 o   23.176   4.7730   6.0479   2.3597   7.0520   2.8721   3.9625   4.1391   25.559   5.7569   20.793   7.6148 4.765894 9.546026 
1 1 1    4   40   22 o   58.593   3.4207   37.688   3.6448   29.284   6.2155   42.092   4.4997   52.854   5.8799   64.331   3.4973 -11.47720 6.841355 
1 1 1    4   40   23 o   54.331   3.3909   28.947   3.5169   35.674   6.1703   25.711   4.2802   58.595   5.2652   50.066   4.2745 8.529396 6.781844 
1 1 1    4   40   24 o   31.995   5.5872   10.216   3.3794   16.726   6.2102   7.4776   4.0280   38.171   8.3636   25.819   7.4106 12.35234 11.17435 
1 1 1    4   40   25 o   53.966   3.6674   28.492   3.6716   35.493   6.8459   25.665   4.3501   58.010   5.9006   49.921   4.3570 8.089127 7.334861 
1 1 1    4   40   26 o   50.833   3.9322   25.823   3.8496   32.858   6.6236   22.235   4.7307   55.584   5.9582   46.081   5.1331 9.503910 7.864341 
1 1 1    4   40   27 o   22.485   6.0098   4.8628   3.5835   5.8727   5.9793   4.2968   4.4764   23.938   9.0745   21.033   7.8818 2.904976 12.01951 
1 1 1    4   40   28 o   22.620   6.0535   5.2565   3.7235   4.1536   6.2352   5.8678   4.6421   22.200   8.9979   23.040   8.1006 -0.8404484 12.10708 
1 1 1    4   40   29 o   35.135   6.8663   15.222   4.6747   16.800   8.7466   14.591   5.5309   35.240   11.120   35.030   8.0573 0.2095299 13.73266 
1 1 1    4   40   30 o   31.358   9.0761   0.0000   0.0000  ?   ?    12.471   6.0172  ?   ?    31.358   9.0761      ?      ? 
1 1 1    4   40   31 f   21.687   8.1383   0.0000   0.0000  ?   ?    5.1892   4.7758  ?   ?    21.687   8.1383      ?      ? 
1 1 1    4   40   32 o   38.546   7.9725   0.0000   0.0000  ?   ?    18.325   5.9377  ?   ?    38.546   7.9725      ?      ? 
1 1 1    4   40   33 o   22.705   8.7297   0.0000   0.0000  ?   ?    6.0217   5.5977  ?   ?    22.705   8.7297      ?      ? 
1 1 1    4   40   34 o   37.747   10.651   0.0000   0.0000  ?   ?    20.867   8.3906  ?   ?    37.747   10.651      ?      ? 
1 1 1    4   40   35 f   42.182   10.348   0.0000   0.0000  ?   ?    26.106   8.6756  ?   ?    42.182   10.348      ?      ? 
1 1 1    4   41    0 o   16.389   6.9835   2.9623   4.1036   0.6546   6.9798   4.1813   5.0729   15.514   10.010   17.264   9.7408 0.000000 0.000000 
1 1 1    4   41    1 o  172.186   1.6347  295.939   5.5742  306.779   8.5672  287.982   7.3404  174.879   2.4495  169.494   2.1654 5.384735 3.269364 
1 1 1    4   41    2 o   71.956   2.3098   51.816   3.3026   54.174   5.0063   50.000   4.3945   73.380   3.4112   70.532   3.1152 2.848251 4.619637 
1 1 1    4   41    3 o  123.919   1.8804  154.150   4.4603  154.063   7.4819  154.198   5.5553  123.825   3.0211  124.013   2.2398 -0.1875000 3.760861 
1 1 1    4   41    4 o   52.733   2.9310   27.857   3.0766   31.945   4.5556   24.429   4.1715   56.276   4.0476   49.191   4.2402 7.085083 5.861903 
1 1 1    4   41    5 f   39.830   4.0667   17.264   2.9495   19.895   3.7810   13.174   4.7141   44.387   4.2591   35.273   6.9292 9.113491 8.133497 
1 1 1    4   41    6 o  104.378   1.9311  108.763   3.9680  112.895   6.2363  105.953   5.1435  105.999   2.9417  102.756   2.5028 3.243225 3.862287 
1 1 1    4   41    7 o   95.906   1.7889   92.261   3.4303   90.015   4.7813   94.644   4.9243   94.705   2.5243   97.108   2.5355 -2.403488 3.577822 
1 1 1    4   41    8 o   71.691   2.0678   51.662   2.9643   52.480   4.1818   50.837   4.2026   72.264   2.8934   71.117   2.9547 1.147560 4.135503 
1 1 1    4   41    9 o   40.801   3.7267   15.777   2.9253   11.332   3.6593   23.648   4.8689   33.353   5.4858   48.249   5.0456 -14.89611 7.453324 
1 1 1    4   41   10 f   64.984   2.3122   42.587   2.9975   41.590   4.3675   43.476   4.1214   64.245   3.3991   65.723   3.1354 -1.478127 4.624374 
1 1 1    4   41   11 o   39.337   3.8776   16.436   2.8829   19.448   3.9182   12.882   4.2570   43.786   4.4742   34.888   6.3345 8.898418 7.755285 
1 1 1    4   41   12 o   74.063   2.0934   56.041   3.0058   58.893   3.8650   51.677   4.7813   76.551   2.5245   71.574   3.3401 4.976929 4.186776 
1 1 1    4   41   13 o   33.648   4.3591   12.301   2.7615   13.732   3.5645   10.152   4.3675   36.691   4.8574   30.605   7.2395 6.085913 8.718117 
1 1 1    4   41   14 o   60.868   2.3765   38.087   2.7899   40.240   3.5674   34.695   4.4767   63.212   2.8217   58.524   3.8247 4.688263 4.752951 
1 1 1    4   41   15 o   39.030   4.7715   17.857   2.8793   19.201   3.2705   13.226   6.0714   43.539   3.7558   34.520   8.7728 9.018696 9.542924 
1 1 1    4   41   16 o   34.894   3.8078   13.122   2.4370   14.212   3.0691   11.262   4.0091   37.389   4.1043   32.400   6.4150 4.989063 7.615636 
1 1 1    4   41   17 o   25.793   4.5922   7.0224   2.2762   6.6159   2.7986   7.8168   3.9124   24.821   5.7464   26.766   7.1646 -1.944889 9.184374 
1 1 1    4   41   18 o   70.051   2.1465   49.562   2.9687   49.495   3.8985   49.654   4.5800   70.052   2.7826   70.051   3.2690 0.1190186E-02 4.292953 
1 1 1    4   41   19 o   51.571   2.5370   27.770   2.4680   29.507   3.0814   24.662   4.1222   54.037   2.8512   49.105   4.1973 4.931927 5.074092 
1 1 1    4   41   20 o   82.348   2.6180   68.665   4.0000   70.300   7.1708   67.926   4.8194   82.770   4.3318   81.925   2.9414 0.8452225 5.235998 
1 1 1    4   41   21 o   71.688   2.9027   51.352   3.8723   56.087   7.0062   49.270   4.6465   73.727   4.7514   69.649   3.3356 4.078850 5.805395 
1 1 1    4   41   22 o   62.526   4.0111   36.938   4.4504   50.859   9.1134   32.579   5.0999   68.907   6.6128   56.144   4.5418 12.76309 8.022251 
1 1 1    4   41   23 o   33.576   5.2206   13.636   3.3284   8.8662   5.7725   16.012   4.0738   27.961   9.0557   39.191   5.1974 -11.22992 10.44118 
1 1 1    4   41   24 o   65.105   3.2764   44.341   4.1891   41.580   6.4421   46.363   5.5141   63.086   5.1058   67.125   4.1074 -4.039070 6.552850 
1 1 1    4   41   25 o   84.581   2.7800   70.991   4.5354   84.265   7.7206   63.997   5.6044   90.154   4.2819   79.008   3.5467 11.14568 5.560013 
1 1 1    4   41   26 o   50.110   3.9973   25.899   3.8698   30.922   6.5584   23.216   4.7931   53.393   6.1416   46.826   5.1180 6.567219 7.994562 
1 1 1    4   41   27 o   24.465   6.0965   6.2148   3.5898   9.3602   6.1087   4.5556   4.4367   27.753   9.3179   21.178   7.8644 6.575277 12.19307 
1 1 1    4   41   28 o   18.950   5.9289   0.0054   4.5686  -7.0931   8.3021   3.0886   5.4715   17.578   8.4064   20.323   8.3629 -2.744261 11.85772 
1 1 1    4   41   29 o   54.785   5.0780   33.978   5.2289   35.876   9.1050   33.044   6.3871   54.697   8.3232   54.874   5.8198 -0.1774330 10.15606 
1 1 1    4   41   30 o   20.416   7.9659   0.0000   0.0000  ?   ?    4.2496   4.6969  ?   ?    20.416   7.9659      ?      ? 
1 1 1    4   41   31 o   41.368   5.7263   0.0000   0.0000  ?   ?    18.985   4.7377  ?   ?    41.368   5.7263      ?      ? 
1 1 1    4   41   32 o   33.694   8.5934   0.0000   0.0000  ?   ?    14.731   5.8102  ?   ?    33.694   8.5934      ?      ? 
1 1 1    4   41   33 o   17.364   7.5848   0.0000   0.0000  ?   ?    1.0857   4.9782  ?   ?    17.364   7.5848      ?      ? 
1 1 1    4   41   34 o   21.678   9.5710   0.0000   0.0000  ?   ?    4.6369   8.1276  ?   ?    21.678   9.5710      ?      ? 
1 1 1    4   42    0 o  179.974   2.2072  325.764   7.9251  312.383   11.397  338.291   11.027  176.360   3.2337  183.588   3.0051 0.000000 0.000000 
1 1 1    4   42    1 o   99.465   1.8947   99.502   3.7333   98.561   5.6699  100.222   4.9602   99.018   2.8631   99.913   2.4823 -0.8957138 3.789312 
1 1 1    4   42    2 o  156.596   1.8260  249.168   5.4765  235.957   9.0425  256.821   6.8823  153.176   2.9517  160.016   2.1505 -6.839981 3.651981 
1 1 1    4   42    3 o   55.265   2.7659   30.950   3.0466   29.172   4.4086   32.577   4.2150   53.713   4.1039   56.818   3.7092 -3.105595 5.531733 
1 1 1    4   42    4 o   21.520   5.3377   4.2051   2.9616   6.0393   3.9494   1.8483   4.4768   24.084   7.4476   18.955   7.6483 5.129223 10.67533 
1 1 1    4   42    5 o   54.830   2.5577   30.413   2.7978   32.085   3.9005   28.642   4.0155   56.408   3.4574   53.253   3.7702 3.154766 5.115474 
1 1 1    4   42    6 o  101.110   1.7180  102.589   3.4722  100.252   4.8131  105.126   5.0138   99.914   2.4086  102.306   2.4504 -2.392563 3.435988 
1 1 1    4   42    7 o  100.094   1.9802  100.731   3.8497  101.059   6.2416  100.530   4.8909  100.154   3.1160  100.035   2.4446 0.1194839 3.960491 
1 1 1    4   42    8 o  110.129   1.6014  121.755   3.5251  120.844   4.8914  122.739   5.0846  109.708   2.2293  110.550   2.2997 -0.8422699 3.202847 
1 1 1    4   42    9 o  136.474   1.5219  187.100   4.1516  192.062   5.8270  181.985   5.9164  138.324   2.1063  134.624   2.1974 3.700073 3.043830 
1 1 1    4   42   10 o   20.266   5.3450   3.4686   2.9005   4.1655   3.7103   2.3735   4.6514   20.846   7.2504   19.687   7.8553 1.159281 10.68992 
1 1 1    4   42   11 o   40.776   3.6868   17.439   2.9305   19.985   3.9437   14.300   4.3791   44.311   4.4500   37.240   5.8795 7.070858 7.373646 
1 1 1    4   42   12 o   95.278   1.8528   91.312   3.5122   90.883   4.7265   91.841   5.2484   95.059   2.4861   95.497   2.7479 -0.4386826 3.705656 
1 1 1    4   42   13 o   37.308   3.7353   13.998   2.6284   13.408   3.1930   15.239   4.6292   36.269   4.4019   38.348   6.0359 -2.078949 7.470512 
1 1 1    4   42   14 o   36.595   4.5269   16.000   2.7175   17.987   3.1889   10.729   5.1935   42.094   3.7878   31.097   8.2235 10.99764 9.053882 
1 1 1    4   42   15 o   83.510   1.8853   70.683   3.0522   71.976   3.8870   68.605   4.9290   84.595   2.2974   82.426   2.9900 2.168945 3.770695 
1 1 1    4   42   16 o   49.159   2.7494   24.867   2.6272   25.814   3.3816   23.423   4.1729   50.467   3.3503   47.851   4.3602 2.615528 5.498781 
1 1 1    4   42   17 o   34.566   3.5410   12.276   2.3789   12.003   3.0145   12.726   3.8733   34.190   4.4084   34.941   5.5427 -0.7507515 7.082009 
1 1 1    4   42   18 o   78.420   2.6368   64.100   3.7957   58.924   6.7385   66.505   4.5938   75.736   4.4487   81.104   2.8321 -5.367676 5.273630 
1 1 1    4   42   19 o   14.196   4.7033  -3.3081   3.0979  -5.9879   5.8894  -2.2831   3.6425   15.221   7.2089   13.170   6.0427 2.051266 9.406504 
1 1 1    4   42   20 o   15.202   4.9258  -2.8002   3.1206  -0.2269   5.5622  -3.9821   3.7697   18.177   7.9779   12.227   5.7798 5.950013 9.851569 
1 1 1    4   42   21 o   61.029   4.0164   35.916   3.9230   44.853   9.1457   33.901   4.3429   64.473   7.0926   57.585   3.7709 6.888496 8.032721 
1 1 1    4   42   22 o   27.683   5.6998   8.5352   3.1610   9.2002   5.7723   8.2504   3.7777   28.245   9.0464   27.122   6.9364 1.122816 11.39960 
1 1 1    4   42   23 o   91.012   2.6420   85.095   4.7272   85.220   7.3911   85.008   6.1494   90.842   4.0681   91.182   3.3721 -0.3396225 5.283961 
1 1 1    4   42   24 o   48.517   4.5240   27.106   3.9908   20.459   6.2599   31.657   5.1799   42.102   7.7224   54.932   4.7148 -12.83034 9.047948 
1 1 1    4   42   25 o   51.310   4.2174   28.338   4.3152   31.314   6.3663   25.809   5.8692   53.820   5.9144   48.799   6.0136 5.021774 8.434712 
1 1 1    4   42   26 o   17.403   5.5464  -1.2059   3.9696   0.4659   6.3951  -2.2537   5.0630   19.262   8.4991   15.543   7.1285 3.719112 11.09280 
1 1 1    4   42   27 o   16.884   5.6155  -3.5965   4.5219  -4.3934   8.1730  -3.2450   5.4284   18.388   8.6359   15.381   7.1804 3.007155 11.23106 
1 1 1    4   42   28 o   26.743   6.8240   7.7659   4.3880   14.430   8.1326   5.0290   5.2117   31.778   10.751   21.707   8.4072 10.07113 13.64806 
1 1 1    4   42   29 o   27.581   8.0640   0.0000   0.0000  ?   ?    9.5740   4.7268  ?   ?    27.581   8.0640      ?      ? 
1 1 1    4   42   30 o   22.779   8.1147   0.0000   0.0000  ?   ?    6.2494   4.6720  ?   ?    22.779   8.1147      ?      ? 
1 1 1    4   42   31 o   23.224   8.6861   0.0000   0.0000  ?   ?    6.6053   5.4315  ?   ?    23.224   8.6861      ?      ? 
1 1 1    4   42   32 o   39.393   7.4951   0.0000   0.0000  ?   ?    19.059   5.6923  ?   ?    39.393   7.4951      ?      ? 
1 1 1    4   43    0 o   13.524   6.2670  -0.4435   4.2138  -6.0834   7.6103   2.0501   5.0603   12.416   8.6910   14.632   9.0315 0.000000 0.000000 
1 1 1    4   43    1 f   45.471   3.7349   21.006   3.3821   18.810   4.5600   23.692   5.0424   42.842   5.3218   48.099   5.2417 -5.257179 7.469755 
1 1 1    4   43    2 o   73.085   2.0838   53.815   3.0427   53.664   4.2052   53.981   4.4082   72.990   2.8807   73.180   3.0118 -0.1904602 4.167661 
1 1 1    4   43    3 o   64.322   2.5602   41.286   3.2000   39.562   4.0334   44.214   5.2566   62.612   3.2210   66.032   3.9803 -3.420605 5.120337 
1 1 1    4   43    4 o   37.184   3.5375   14.145   2.6202   12.573   3.6670   15.785   3.7453   35.034   5.2335   39.335   4.7608 -4.300873 7.074906 
1 1 1    4   43    5 o  134.583   1.6578  182.008   4.4456  182.168   6.5766  181.874   6.0327  134.609   2.4428  134.557   2.2417 0.5200195E-01 3.315521 
1 1 1    4   43    6 o   83.727   2.0176   70.013   3.3567   75.838   5.1098   65.590   4.4521   86.744   2.9453   80.709   2.7581 6.034798 4.035102 
1 1 1    4   43    7 o   98.716   1.8310   98.498   3.5977   91.856   5.2321  104.454   4.9550   95.509   2.7390  101.924   2.4308 -6.414185 3.662092 
1 1 1    4   43    8 o   48.824   3.2019   22.984   3.0334   30.334   5.0988   18.957   3.7740   54.504   4.6774   43.144   4.3737 11.36015 6.403719 
1 1 1    4   43    9 o   63.419   2.1686   40.666   2.7419   41.513   3.7552   39.699   4.0129   64.154   2.9267   62.684   3.2009 1.469566 4.337215 
1 1 1    4   43   10 o   21.277   4.9023   4.1517   2.4615   6.9565   3.8580   2.2261   3.1967   25.330   7.2467   17.224   6.6041 8.106131 9.804561 
1 1 1    4   43   11 o   42.383   3.4812   18.202   2.9324   20.854   4.4456   16.160   3.9014   45.079   4.9309   39.686   4.9153 5.393143 6.962360 
1 1 1    4   43   12 o   90.750   2.0556   82.838   3.6953   81.041   4.8763   85.263   5.6634   89.651   2.7196   91.849   3.0830 -2.197739 4.111116 
1 1 1    4   43   13 o   43.114   3.6050   20.274   2.7483   21.828   3.2884   16.672   5.0054   46.360   3.5465   39.868   6.2774 6.491840 7.209959 
1 1 1    4   43   14 f   84.664   1.8999   72.545   3.1391   73.105   4.0310   71.682   5.0039   85.173   2.3664   84.154   2.9731 1.019547 3.799830 
1 1 1    4   43   15 o   41.922   3.3823   19.206   2.6537   24.465   3.5657   12.677   3.9730   49.015   3.6373   34.829   5.7035 14.18599 6.764611 
1 1 1    4   43   16 o   21.300   5.0271   4.6812   2.5076   4.3812   3.4029   5.0376   3.7094   20.669   6.9546   21.931   7.2609 -1.261858 10.05418 
1 1 1    4   43   17 o   58.853   3.1251   34.341   3.4764   39.923   6.1761   31.752   4.2060   61.981   4.9823   55.726   3.7739 6.255623 6.250194 
1 1 1    4   43   18 o  113.970   2.2001  132.796   4.7219  129.252   8.1276  134.601   5.8015  112.509   3.6120  115.430   2.5130 -2.921013 4.400168 
1 1 1    4   43   19 o   75.674   2.9429   62.354   3.9646   50.456   7.1142   67.714   4.7748   69.610   5.1101   81.739   2.9208 -12.12906 5.885879 
1 1 1    4   43   20 o   63.675   4.0950   44.891   3.9906   39.609   8.9964   46.185   4.4526   60.036   7.4925   67.314   3.3073 -7.278225 8.190013 
1 1 1    4   43   21 o   69.969   2.8879   48.915   3.8612   56.301   6.6880   45.222   4.7289   73.528   4.5480   66.410   3.5603 7.117439 5.775804 
1 1 1    4   43   22 o   73.681   3.0645   55.322   4.3533   61.169   7.3289   52.135   5.4114   76.288   4.8035   71.074   3.8069 5.213997 6.129074 
1 1 1    4   43   23 o   87.285   2.7205   78.338   4.6128   80.744   7.5105   76.880   5.8452   88.023   4.2662   86.547   3.3769 1.476265 5.440963 
1 1 1    4   43   24 o   23.491   5.5107   3.8139   3.4575  -1.2790   4.3564   12.482   5.6833   15.048   6.7988   31.935   8.6745 -16.88728 11.02143 
1 1 1    4   43   25 o   28.368   6.9781   9.9453   4.5943   11.349   8.3366   9.3330   5.5059   29.302   10.799   27.434   8.8400 1.867908 13.95614 
1 1 1    4   43   26 o   26.454   6.8092   9.0594   4.6875   6.1657   8.6140   10.277   5.5872   24.569   10.327   28.340   8.8773 -3.771168 13.61849 
1 1 1    4   43   27 o   17.612   5.8655  -2.6884   4.1413   0.9464   9.2985  -3.5877   4.6253   21.527   9.7982   13.696   6.4507 7.831180 11.73098 
1 1 1    4   43   28 o   29.238   8.7583   0.0000   0.0000  ?   ?    11.170   5.5204  ?   ?    29.238   8.7583      ?      ? 
1 1 1    4   43   29 f   19.999   7.7694   0.0000   0.0000  ?   ?    4.1765   4.4580  ?   ?    19.999   7.7694      ?      ? 
1 1 1    4   43   30 o   42.543   6.8381   0.0000   0.0000  ?   ?    21.111   5.8183  ?   ?    42.543   6.8381      ?      ? 
1 1 1    4   43   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   44    0 o   77.147   3.6398   61.075   5.1573   61.204   9.1849   61.016   6.2325   76.821   6.0519   77.473   4.0457 0.000000 0.000000 
1 1 1    4   44    1 o   73.196   2.0819   54.013   3.0463   52.102   4.2382   56.055   4.3816   71.857   2.9491   74.535   2.9393 -2.678261 4.163724 
1 1 1    4   44    2 o   49.242   2.7460   24.952   2.6576   29.817   3.7282   19.925   3.7896   54.270   3.4348   44.214   4.2854 10.05594 5.492058 
1 1 1    4   44    3 o   20.964   5.3526   3.4493   2.8496   1.8083   3.5716   6.3237   4.7269   17.271   6.8860   24.656   8.1965 -7.384521 10.70514 
1 1 1    4   44    4 f   80.807   1.9398   65.846   3.1316   66.401   4.3400   65.243   4.5231   81.179   2.6731   80.436   2.8116 0.7430649 3.879517 
1 1 1    4   44    5 o   45.137   2.9740   20.794   2.6793   22.131   3.7715   19.433   3.8070   46.635   4.0436   43.638   4.3620 2.996857 5.947976 
1 1 1    4   44    6 o   70.737   2.0824   50.454   2.9437   49.167   4.0667   51.872   4.2666   69.797   2.9132   71.676   2.9763 -1.879509 4.164755 
1 1 1    4   44    7 o   75.533   2.0578   57.569   3.1061   58.182   4.4960   57.010   4.2960   75.904   2.9617   75.161   2.8579 0.7431412 4.115693 
1 1 1    4   44    8 f   15.846   4.6908   0.2411   2.6265  -2.1879   3.8675   2.3202   3.5782   13.804   6.2928   17.887   6.9582 -4.082439 9.381663 
1 1 1    4   44    9 o   24.886   5.3971   7.1113   2.9417   3.5708   5.7485   8.3674   3.4240   22.055   8.7540   27.717   6.3154 -5.662010 10.79426 
1 1 1    4   44   10 o   76.626   2.1521   58.461   3.2015   63.571   5.2876   55.504   4.0226   79.126   3.3413   74.127   2.7133 4.999611 4.304198 
1 1 1    4   44   11 o  113.326   2.0798  129.551   4.4923  128.575   5.5585  131.389   7.6278  112.915   2.4614  113.737   3.3532 -0.8221970 4.159636 
1 1 1    4   44   12 o   87.885   1.9820   77.685   3.3570   76.640   4.2055   79.519   5.5732   87.197   2.4115   88.573   3.1461 -1.376259 3.963997 
1 1 1    4   44   13 o   37.144   4.2091   14.298   3.0233   12.018   3.9348   17.583   4.7236   33.322   6.1340   40.966   5.7653 -7.643501 8.418104 
1 1 1    4   44   14 o   15.490   4.8547  -0.8304   2.9848  -0.6946   4.0351  -0.9946   4.4357   15.249   6.7369   15.731   6.9919 -0.4815359 9.709384 
1 1 1    4   44   15 o   18.656   5.3492   2.1783   2.9861   2.1383   5.1194   2.1990   3.6763   19.620   8.0842   17.692   7.0074 1.928238 10.69846 
1 1 1    4   44   16 o   59.644   3.1703   36.235   3.4706   37.879   6.3654   35.540   4.1402   60.240   5.2834   59.048   3.5057 1.191769 6.340675 
1 1 1    4   44   17 o   50.625   3.4216   25.133   3.2783   31.374   5.8734   22.310   3.9510   54.712   5.3675   46.538   4.2448 8.173756 6.843180 
1 1 1    4   44   18 o   75.207   2.6391   58.108   3.7159   57.821   6.4982   58.248   4.5296   74.727   4.3480   75.687   2.9923 -0.9603806 5.278160 
1 1 1    4   44   19 o   15.618   4.8735  -0.2481   2.8891  -2.5972   5.2359   0.7802   3.4641   15.760   7.2368   15.475   6.5292 0.2847662 9.746907 
1 1 1    4   44   20 o   74.956   2.9504   58.876   4.3376   55.536   6.7074   61.277   5.6869   72.803   4.6065   77.108   3.6876 -4.304276 5.900707 
1 1 1    4   44   21 o   58.171   3.5008   35.307   4.0036   38.245   6.3617   33.381   5.1516   59.915   5.3090   56.428   4.5648 3.486591 7.001590 
1 1 1    4   44   22 o   66.636   3.4637   46.924   4.6115   49.909   6.6459   44.152   6.4042   68.724   4.8352   64.547   4.9608 4.176460 6.927422 
1 1 1    4   44   23 o   48.667   4.3107   25.999   4.1927   27.151   6.0687   24.946   5.7992   49.690   6.1066   47.644   6.0860 2.046150 8.621494 
1 1 1    4   44   24 o   20.272   6.2388   1.5129   4.4039   4.8774   7.9183   0.0060   5.2991   23.310   9.8549   17.234   7.6533 6.076050 12.47761 
1 1 1    4   44   25 o   20.353   6.2320   0.8119   3.8654   8.4139   8.4725  -1.1863   4.3439   25.895   10.492   14.810   6.7290 11.08552 12.46403 
1 1 1    4   44   26 o   20.009   5.9637   3.2762   3.7521  -0.2991   8.3989   4.1676   4.1939   20.109   9.2053   19.908   7.5844 0.2009926 11.92732 
1 1 1    4   44   27 o   16.284   7.1926   0.0000   0.0000  ?   ?    0.2923   4.5965  ?   ?    16.284   7.1926      ?      ? 
1 1 1    4   44   28 o   15.855   7.0884   0.0000   0.0000  ?   ?   -0.2074   4.6189  ?   ?    15.855   7.0884      ?      ? 
1 1 1    4   44   29 o   18.571   8.6900   0.0000   0.0000  ?   ?   -1.9272   8.0096  ?   ?    18.571   8.6900      ?      ? 
1 1 1    4   45    0 o   27.190   6.8324   10.615   3.6058   7.5343   5.4936   12.946   4.7794   21.792   10.696   32.587   8.5044 0.000000 0.000000 
1 1 1    4   45    1 o  129.219   1.7135  169.176   4.3655  173.833   5.7579  162.880   6.6950  131.415   2.1907  127.022   2.6354 4.392418 3.427018 
1 1 1    4   45    2 o   69.301   2.0924   48.461   2.8951   51.135   4.2481   46.142   3.9562   71.072   2.9886   67.530   2.9292 3.542252 4.184716 
1 1 1    4   45    3 o   79.485   1.9392   63.856   3.0811   63.291   4.4200   64.390   4.2971   79.128   2.7930   79.843   2.6910 -0.7150726 3.878421 
1 1 1    4   45    4 o   94.200   1.8662   89.918   3.4743   91.806   4.6026   87.417   5.2969   95.429   2.4116   92.972   2.8487 2.457047 3.732371 
1 1 1    4   45    5 o   14.863   4.5642  -0.1807   2.5147   0.4535   3.2530  -1.1225   3.9640   14.925   6.3134   14.801   6.5932 0.1237488 9.128481 
1 1 1    4   45    6 o  102.511   1.6652  105.812   3.4128  109.248   4.9036  102.585   4.7527  104.124   2.3547  100.898   2.3552 3.225243 3.330391 
1 1 1    4   45    7 o   77.032   1.9650   59.979   3.0258   62.432   4.2917   57.554   4.2666   78.612   2.7297   75.451   2.8274 3.161201 3.930026 
1 1 1    4   45    8 o   58.187   2.3835   34.451   2.7637   38.040   3.9283   30.933   3.8888   61.236   3.2075   55.139   3.5264 6.097752 4.766968 
1 1 1    4   45    9 o  110.460   1.9283  122.530   4.2185  129.145   6.5011  117.720   5.5441  112.949   2.8779  107.971   2.5674 4.977753 3.856686 
1 1 1    4   45   10 o   72.239   2.6876   53.281   3.5123   53.631   6.5468   53.139   4.1620   72.057   4.5428   72.421   2.8735 -0.3644867 5.375280 
1 1 1    4   45   11 o   55.548   2.7812   31.474   3.0808   29.539   4.1671   33.806   4.5753   53.693   3.8805   57.403   3.9853 -3.710056 5.562412 
1 1 1    4   45   12 o   90.573   3.4161   0.0000   0.0000  ?   ?    83.556   6.1882  ?   ?    90.573   3.4161      ?      ? 
1 1 1    4   45   13 o   99.491   2.3564  101.202   4.4092   99.270   7.6225  102.173   5.4053   98.475   3.8703  100.508   2.6890 -2.033058 4.712744 
1 1 1    4   45   14 o   35.840   5.1699   12.743   3.3788   20.023   6.2403   9.7240   4.0189   42.203   7.6768   29.477   6.9267 12.72624 10.33987 
1 1 1    4   45   15 o   50.780   3.7752   27.340   3.7556   26.119   5.8457   28.198   4.9009   49.523   5.9020   52.036   4.7091 -2.512691 7.550435 
1 1 1    4   45   16 o   20.517   5.7615   1.9277   3.4966   7.1871   6.0756  -0.6770   4.2757   25.499   9.2367   15.534   6.8895 9.964923 11.52308 
1 1 1    4   45   17 o   43.138   4.5355   21.301   3.5886   16.990   5.6789   24.168   4.6302   38.329   7.6791   47.946   4.8286 -9.617687 9.071030 
1 1 1    4   45   18 o   44.010   4.2222   19.737   3.6038   27.864   5.9453   15.016   4.5311   50.825   5.8488   37.196   6.0909 13.62844 8.444359 
1 1 1    4   45   19 o   45.071   4.2880   22.023   3.7068   22.178   6.1569   21.935   4.6425   44.675   6.8908   45.467   5.1054 -0.7925568 8.576035 
1 1 1    4   45   20 f   60.199   3.3163   39.670   3.6182   34.363   6.4064   42.156   4.3845   56.398   5.6796   63.999   3.4254 -7.600796 6.632621 
1 1 1    4   45   21 o   24.552   5.6742   5.3496   3.8513   13.414   5.7296  -1.2966   5.2016   32.834   8.6167   16.271   7.3852 16.56231 11.34845 
1 1 1    4   45   22 o   30.937   5.7360   12.325   3.6190   9.6096   5.9879   13.887   4.5426   27.337   9.2252   34.537   6.8192 -7.199451 11.47199 
1 1 1    4   45   23 o   23.931   6.7352   4.9453   3.9158   11.879   9.1183   3.3774   4.3360   28.746   11.123   19.117   7.5981 9.628550 13.47045 
1 1 1    4   45   24 o   19.725   6.0686   2.2302   3.8466   2.9943   8.2536   2.0181   4.3476   21.860   9.6489   17.591   7.3629 4.268379 12.13729 
1 1 1    4   45   25 o   35.502   6.0831   17.677   4.0741   12.597   8.3466   19.267   4.6680   29.279   10.804   41.725   5.5937 -12.44571 12.16611 
1 1 1    4   45   26 o   21.187   6.0401   4.7135   4.0371  -5.0699   9.7422   6.7418   4.4359   19.036   9.1042   23.339   7.9402 -4.303192 12.08027 
1 1 1    4   45   27 o   41.914   5.6565   0.0000   0.0000  ?   ?    19.616   4.7418  ?   ?    41.914   5.6565      ?      ? 
1 1 1    4   45   28 o   22.603   9.9154   0.0000   0.0000  ?   ?    5.9945   8.5824  ?   ?    22.603   9.9154      ?      ? 
1 1 1    4   46    0 o   46.919   4.0291   23.545   3.6730   21.316   5.1617   25.833   5.2278   44.419   5.9792   49.420   5.4021 0.000000 0.000000 
1 1 1    4   46    1 o   73.021   2.3255   54.159   3.2925   53.906   4.1711   54.577   5.3630   72.946   2.8590   73.096   3.6685 -0.1491623 4.651002 
1 1 1    4   46    2 o   72.994   2.2506   53.918   3.2305   52.904   4.1853   55.412   5.0812   72.249   2.8965   73.738   3.4454 -1.488937 4.501173 
1 1 1    4   46    3 o   76.018   1.9479   58.430   2.9595   55.747   4.1103   61.319   4.2649   74.203   2.7696   77.833   2.7398 -3.629753 3.895769 
1 1 1    4   46    4 o   49.146   2.6798   24.774   2.6278   26.333   3.6833   23.157   3.7500   50.772   3.6273   47.521   3.9457 3.251945 5.359644 
1 1 1    4   46    5 o   41.273   3.0912   17.550   2.5504   17.097   3.5367   18.041   3.6811   40.727   4.3420   41.820   4.4012 -1.092861 6.182488 
1 1 1    4   46    6 o   43.412   2.8538   19.314   2.4727   17.669   3.4346   21.084   3.5628   41.466   4.1414   45.358   3.9274 -3.892021 5.707510 
1 1 1    4   46    7 o   12.504   4.0233  -3.4830   2.4740   0.6098   3.3039  -8.7070   3.7327   15.147   6.3829   9.8608   4.8995 5.286673 8.046543 
1 1 1    4   46    8 o   43.196   3.4060   18.868   2.8852   17.086   3.6716   21.744   4.6652   40.689   4.5118   45.704   5.1037 -5.015377 6.812082 
1 1 1    4   46    9 o  105.599   1.6394  112.489   3.4620  113.237   4.8689  111.725   4.9236  105.962   2.2975  105.236   2.3393 0.7259827 3.278867 
1 1 1    4   46   10 o   58.135   3.0465   33.387   3.2482   38.665   6.1043   31.302   3.8364   60.886   5.0129   55.383   3.4635 5.503002 6.093023 
1 1 1    4   46   11 o  101.189   3.1180  107.157   5.6781  103.328   10.532  108.726   6.7418   99.112   5.3134  103.266   3.2643 -4.153435 6.235963 
1 1 1    4   46   12 o   49.818   3.7932   26.902   3.5738   23.796   5.8949   28.707   4.4938   46.994   6.2719   52.643   4.2682 -5.648548 7.586483 
1 1 1    4   46   13 o   59.575   3.5755   40.069   3.8054   30.376   6.5974   44.902   4.6585   52.998   6.2242   66.152   3.5210 -13.15419 7.151097 
1 1 1    4   46   14 o   29.642   6.8333   0.0000   0.0000  ?   ?    10.016   3.9708  ?   ?    29.642   6.8333      ?      ? 
1 1 1    4   46   15 o   71.169   2.8897   53.523   3.8268   49.859   6.6355   55.349   4.6844   68.795   4.8227   73.544   3.1848 -4.748856 5.779339 
1 1 1    4   46   16 o   30.030   5.6076   10.373   3.2419   11.638   5.8095   9.8009   3.9067   30.794   8.9198   29.266   6.7984 1.527699 11.21522 
1 1 1    4   46   17 o   31.499   5.1457   12.442   3.2287   7.6757   5.4451   15.026   4.0097   25.517   8.7922   37.481   5.3490 -11.96345 10.29143 
1 1 1    4   46   18 o   36.055   6.2353   16.198   3.6522   15.210   9.1393   16.386   3.9842   32.938   11.387   39.173   5.0853 -6.235836 12.47065 
1 1 1    4   46   19 o   50.019   3.6223   26.115   3.4467   29.459   5.9912   24.460   4.2139   51.873   5.7748   48.165   4.3745 3.708302 7.244617 
1 1 1    4   46   20 o   40.426   5.3593   19.232   4.2123   24.214   6.2612   15.112   5.6934   46.035   6.8004   34.816   8.2850 11.21897 10.71851 
1 1 1    4   46   21 o   50.254   3.9243   27.269   3.8319   30.051   6.3073   25.642   4.8244   51.778   6.0906   48.729   4.9502 3.049099 7.848596 
1 1 1    4   46   22 o   20.573   5.9818   3.8562   4.0172  -3.8523   8.9281   5.8129   4.4982   18.943   8.9337   22.204   7.9571 -3.260920 11.96355 
1 1 1    4   46   23 o   23.493   6.4366   5.4480   3.6338   10.244   8.0543   4.2223   4.0717   27.130   10.463   19.857   7.4998 7.272942 12.87329 
1 1 1    4   46   24 o   46.227   5.8072   26.112   4.2383   27.190   9.1009   25.814   4.7894   43.685   10.525   48.768   4.9104 -5.082695 11.61446 
1 1 1    4   46   25 o   20.161   6.1993   0.4556   3.8530   9.4598   8.4786  -1.8878   4.3254   26.175   10.540   14.146   6.5286 12.02896 12.39854 
1 1 1    4   46   26 o   25.979   11.032   0.0000   0.0000  ?   ?    10.725   9.9953  ?   ?    25.979   11.032      ?      ? 
1 1 1    4   47    0 o   16.273   7.1278   2.8853   4.3488   2.4221   5.4776   3.6750   7.1524   15.087   9.3550   17.459   10.757 0.000000 0.000000 
1 1 1    4   47    1 o   71.894   2.0490   52.390   2.9434   55.717   4.2250   49.253   4.1028   74.126   2.8499   69.661   2.9448 4.465042 4.098001 
1 1 1    4   47    2 o  106.914   1.6845  115.104   3.5968  108.407   4.9359  122.687   5.2520  103.607   2.3820  110.220   2.3825 -6.612885 3.369017 
1 1 1    4   47    3 o   15.518   4.5297   0.6104   2.3895  -1.3936   3.3660   2.6462   3.3927   13.207   5.9713   17.829   6.8130 -4.622005 9.059440 
1 1 1    4   47    4 o   71.823   2.0101   52.346   2.8869   51.150   4.0775   53.549   4.0878   70.989   2.8719   72.657   2.8131 -1.667831 4.020114 
1 1 1    4   47    5 o   88.806   1.8155   79.805   3.2210   79.157   4.4451   80.520   4.6738   88.450   2.5128   89.162   2.6210 -0.7124786 3.630916 
1 1 1    4   47    6 o   33.889   4.1180   12.554   2.6688   13.387   3.5297   11.442   4.0781   35.755   4.9358   32.023   6.5931 3.732208 8.236014 
1 1 1    4   47    7 o   71.868   1.9974   52.498   2.8696   53.497   4.0241   51.465   4.0932   72.584   2.7720   71.151   2.8764 1.433395 3.994737 
1 1 1    4   47    8 o   27.993   5.5407   8.0802   2.9833   12.329   5.6730   6.4560   3.5074   32.097   8.6435   23.888   6.9344 8.209509 11.08132 
1 1 1    4   47    9 o   22.202   4.8379   5.4949   2.6136   1.8917   4.0215   8.1296   3.4388   17.578   7.1907   26.826   6.4740 -9.248579 9.675730 
1 1 1    4   47   10 o   39.549   7.1934   19.862   5.8283   25.027   8.4536   15.182   8.0463   44.965   9.6773   34.132   10.646 10.83268 14.38680 
1 1 1    4   47   11 o   57.284   3.6409   34.514   4.0952   36.403   6.4974   33.268   5.2748   58.291   5.5732   56.277   4.6865 2.014614 7.281744 
1 1 1    4   47   12 o   17.433   5.4365   0.0092   3.6161   0.0950   5.7889  -0.0457   4.6306   18.321   8.0848   16.545   7.2703 1.776531 10.87294 
1 1 1    4   47   13 o   81.740   2.6290   68.263   3.9669   70.938   7.1915   67.093   4.7560   82.390   4.3643   81.090   2.9325 1.299751 5.258008 
1 1 1    4   47   14 o   20.948   5.8559   4.1435   3.4376  -1.3357   8.0865   5.3521   3.7979   20.025   9.1206   21.872   7.3471 -1.846434 11.71172 
1 1 1    4   47   15 o   57.560   3.2843   35.166   3.5904   34.466   6.0589   35.544   4.4573   56.609   5.3515   58.510   3.8090 -1.901222 6.568691 
1 1 1    4   47   16 o   27.041   5.5475   9.4816   3.3300   5.3075   5.9065   11.427   4.0319   22.619   8.9062   31.463   6.6165 -8.844059 11.09499 
1 1 1    4   47   17 o   21.707   5.7784   5.3379   3.4200  -1.4729   8.1541   6.7918   3.7674   19.543   8.9979   23.872   7.2523 -4.328728 11.55672 
1 1 1    4   47   18 o   17.946   5.4104   1.6489   3.4693  -0.5869   5.5686   3.0673   4.4353   17.030   7.6910   18.861   7.6118 -1.831411 10.82086 
1 1 1    4   47   19 o   40.966   5.0965   19.349   4.0124   26.007   6.1472   14.407   5.2963   47.840   6.4246   34.091   7.9134 13.74911 10.19302 
1 1 1    4   47   20 o   66.508   3.1177   46.110   4.0088   51.137   6.7002   43.306   5.0031   68.825   4.8676   64.191   3.8970 4.634155 6.235390 
1 1 1    4   47   21 o   45.604   5.1090   20.408   4.0597   34.548   8.7630   16.544   4.5810   52.828   8.2939   38.379   5.9681 14.44868 10.21795 
1 1 1    4   47   22 o   41.995   5.8347   21.486   4.0955   23.216   8.4059   20.948   4.6899   40.402   10.355   43.587   5.3799 -3.184681 11.66937 
1 1 1    4   47   23 o   46.163   5.5227   23.333   4.2772   32.567   9.0282   20.661   4.8568   49.305   9.4943   43.022   5.6446 6.283005 11.04548 
1 1 1    4   47   24 o   30.365   7.2022   14.217   6.0014   4.9856   8.6165   22.914   8.3637   22.170   9.8128   38.560   10.545 -16.39039 14.40447 
1 1 1    4   48    0 o   84.470   2.7412   72.936   4.6080   70.372   6.4090   75.679   6.6300   82.923   3.8827   86.018   3.8707 0.000000 0.000000 
1 1 1    4   48    1 o  114.845   1.8402  134.583   4.1804  128.931   6.3216  138.975   5.5730  112.549   2.8084  117.141   2.3788 -4.591995 3.680415 
1 1 1    4   48    2 o   29.463   4.4554   9.7759   2.5508   8.7084   3.6183   10.831   3.5965   27.668   6.6182   31.258   5.9667 -3.590311 8.910781 
1 1 1    4   48    3 o   60.660   2.5455   37.205   3.0484   33.891   3.9459   42.112   4.8010   57.448   3.4343   63.873   3.7583 -6.424660 5.091075 
1 1 1    4   48    4 o   83.082   2.0462   69.968   3.3844   66.579   4.5338   74.233   5.0863   80.870   2.8031   85.293   2.9817 -4.422905 4.092394 
1 1 1    4   48    5 o   58.563   2.9125   35.676   3.3663   35.380   5.1788   35.893   4.4297   58.166   4.4517   58.959   3.7566 -0.7925148 5.824941 
1 1 1    4   48    6 o   55.307   2.8330   32.187   3.0623   29.111   4.7188   34.426   4.0249   52.745   4.4731   57.868   3.4777 -5.122547 5.665972 
1 1 1    4   48    7 o   83.779   2.5007   73.848   3.8757   67.708   6.7700   76.841   4.7270   80.646   4.1974   86.913   2.7194 -6.267471 5.001314 
1 1 1    4   48    8 o   21.411   5.7995   4.1455   3.4716   6.3130   5.3924   2.6113   4.5368   23.888   8.6971   18.933   7.6746 4.955149 11.59909 
1 1 1    4   48    9 o   52.378   3.7718   28.244   3.8432   24.935   4.8064   34.109   6.3996   48.515   4.9535   56.241   5.6894 -7.726189 7.543637 
1 1 1    4   48   10 o   47.549   4.2286   24.048   3.8665   26.873   6.5464   22.535   4.7916   49.172   6.6567   45.926   5.2167 3.245895 8.457260 
1 1 1    4   48   11 o   19.229   5.5612   2.5448   3.1790   4.0051   5.7340   1.8967   3.8198   21.359   8.6403   17.099   7.0037 4.260153 11.12235 
1 1 1    4   48   12 o   76.292   2.8387   61.127   3.9650   59.904   7.1702   61.666   4.7588   75.062   4.7762   77.522   3.0693 -2.460487 5.677389 
1 1 1    4   48   13 o   23.719   6.2900   6.3239   4.0115   7.9819   6.1714   5.1108   5.2788   25.484   9.3015   21.955   8.4699 3.529011 12.58005 
1 1 1    4   48   14 o   48.039   4.0109   24.843   3.7568   27.801   6.1458   23.079   4.7470   49.884   6.1602   46.193   5.1382 3.690166 8.021749 
1 1 1    4   48   15 o   32.543   5.7490   13.364   3.7011   12.638   5.8407   13.852   4.7843   31.096   8.9231   33.991   7.2515 -2.895721 11.49805 
1 1 1    4   48   16 o   19.288   5.6629   2.4212   3.9837 -12.4065   9.3598   5.7014   4.4023   16.527   8.1400   22.050   7.8748 -5.523279 11.32573 
1 1 1    4   48   17 o   19.014   5.4841   2.9869   3.3437   4.2796   4.5910   1.5265   4.8798   20.291   7.8841   17.737   7.6252 2.554844 10.96825 
1 1 1    4   48   18 o   26.221   6.3156   8.9146   4.5235   13.513   5.8844   2.2708   7.0726   32.018   8.8829   20.425   8.9801 11.59341 12.63125 
1 1 1    4   48   19 o   21.477   5.9572   3.8604   4.0731   9.1687   5.9371  -0.8593   5.5983   26.226   9.1668   16.727   7.6106 9.498466 11.91435 
1 1 1    4   48   20 o   39.295   6.2352   16.982   4.3801   29.565   8.6652   12.663   5.0765   46.994   9.5517   31.596   8.0172 15.39796 12.47036 
1 1 1    4   48   21 o   29.041   7.2243   10.891   4.6969   17.579   9.3047   8.6034   5.4410   32.678   11.471   25.404   8.7854 7.273468 14.44853 
1 1 1    4   48   22 o   15.775   5.1744  -1.5731   3.9525 -10.9772   8.1334   1.3343   4.5224   14.986   7.4023   16.563   7.2321 -1.576615 10.34876 
1 1 1    4   49    0 o   48.146   4.1550   25.173   3.8858   25.140   5.7465   25.202   5.2745   47.924   6.1586   48.367   5.5791 0.000000 0.000000 
1 1 1    4   49    1 o   19.880   5.0444   4.0956   2.5957   2.8838   3.7852   5.1714   3.5664   18.289   7.1481   21.471   7.1196 -3.181606 10.08880 
1 1 1    4   49    2 o   25.434   5.1565   7.6006   2.7098   7.3395   4.4740   7.7520   3.4055   24.905   7.9630   25.964   6.5534 -1.059542 10.31298 
1 1 1    4   49    3 o   42.258   4.3081   19.183   3.4850   14.749   4.5611   25.401   5.4019   36.033   6.5729   48.482   5.5710 -12.44909 8.616193 
1 1 1    4   49    4 o   24.951   5.4698   7.3019   3.1067   5.1153   4.3839   9.5079   4.4032   21.685   7.8469   28.216   7.6224 -6.531147 10.93961 
1 1 1    4   49    5 o   59.654   2.6803   36.731   3.1428   38.221   4.9600   35.732   4.0623   60.469   4.1013   58.840   3.4520 1.629169 5.360683 
1 1 1    4   49    6 o   28.532   6.3611   10.087   3.7663   10.051   7.6629   10.099   4.3247   27.945   10.344   29.118   7.4066 -1.173422 12.72213 
1 1 1    4   49    7 o   27.083   5.5022   9.2622   3.3467   5.3541   5.2828   11.882   4.3253   22.306   8.5080   31.860   6.9792 -9.553635 11.00433 
1 1 1    4   49    8 o   53.951   3.5137   30.918   3.7011   29.868   4.7191   32.596   5.9656   53.139   4.4404   54.763   5.4467 -1.624329 7.027364 
1 1 1    4   49    9 o   30.144   5.2634   11.055   3.1714   12.282   4.3479   9.6608   4.6362   32.306   6.9292   27.982   7.9245 4.324409 10.52670 
1 1 1    4   49   10 o   27.241   5.8425   9.5659   3.5104   7.5639   5.8036   10.721   4.4082   24.747   9.0213   29.736   7.4265 -4.988823 11.68491 
1 1 1    4   49   11 o   20.357   5.7418   3.9547   3.2741   4.0901   6.2344   3.9031   3.8474   21.336   8.8662   19.379   7.2981 1.957098 11.48359 
1 1 1    4   49   12 o   16.851   5.2710  -0.2474   3.2158   3.0448   5.9176  -1.6272   3.8309   20.138   8.5169   13.564   6.2125 6.574001 10.54196 
1 1 1    4   49   13 o   23.633   5.3531   7.1296   3.0496   3.3628   5.4252   8.8696   3.6873   19.987   8.2860   27.279   6.7796 -7.292021 10.70613 
1 1 1    4   49   14 o   37.335   5.2814   16.776   3.4974   16.619   6.5268   16.839   4.1422   35.434   9.1493   39.236   5.2787 -3.802010 10.56284 
1 1 1    4   49   15 o   18.528   5.8224   1.0067   3.5203   3.1359   7.8930   0.4780   3.9332   21.587   9.4890   15.470   6.7497 6.117821 11.64471 
1 1 1    4   49   16 o   33.205   5.3200   14.584   3.6049   8.6285   5.7053   18.542   4.6510   25.624   8.9833   40.786   5.7017 -15.16145 10.63997 
1 1 1    4   49   17 o   64.864   3.2065   42.192   3.7966   52.764   7.2788   38.241   4.4499   69.327   5.2496   60.402   3.6836 8.924641 6.413062 
1 1 1    4   49   18 o   24.806   5.8992   8.6313   3.7848   0.0099   8.8596   10.556   4.1861   20.296   9.3578   29.316   7.1855 -9.020729 11.79832 
1 1 1    4   49   19 o   67.770   4.7488   56.861   4.9179   49.008   10.643   58.993   5.5454   60.876   8.7416   74.665   3.7135 -13.78994 9.497622 
1 1 1    4   50    0 o   9.7354   4.7779  -2.1167   2.9465  -4.5729   5.3218  -1.0309   3.5384   9.9243   7.0302   9.5466   6.4723 0.000000 0.000000 
1 1 1    4   50    1 o   21.347   5.3237   5.0788   2.9172   7.0088   4.1225   3.1429   4.1287   24.025   7.6401   18.669   7.4159 5.355972 10.64737 
1 1 1    4   50    2 o   25.201   5.0672   7.8060   2.7526   5.7827   4.1761   9.3602   3.6601   22.177   7.6941   28.225   6.5959 -6.048120 10.13439 
1 1 1    4   50    3 o   66.179   2.7503   45.961   3.6372   44.371   5.1777   47.509   5.1105   64.973   3.9845   67.386   3.7920 -2.412918 5.500515 
1 1 1    4   50    4 o   19.797   5.2987   3.5819   3.0890   6.5986   4.3433   0.4940   4.3942   23.345   7.8569   16.249   7.1115 7.096672 10.59739 
1 1 1    4   50    5 o   64.382   3.8983   43.958   4.3156   48.829   8.8067   42.419   4.9507   65.188   6.7548   63.575   3.8936 1.613373 7.796654 
1 1 1    4   50    6 o   32.409   5.0751   12.626   3.2042   12.150   4.5979   13.076   4.4677   31.633   7.3932   33.185   6.9546 -1.552866 10.15015 
1 1 1    4   50    7 o   61.438   3.4273   41.396   4.0351   43.731   5.1395   37.644   6.5151   64.455   3.9869   58.421   5.5760 6.033871 6.854685 
1 1 1    4   50    8 o   31.922   5.0999   12.272   3.2024   15.148   4.6327   9.6400   4.4317   35.970   6.6896   27.873   7.6997 8.097025 10.19977 
1 1 1    4   50    9 o   70.558   2.6544   52.138   3.7408   48.734   5.2498   55.649   5.3316   68.134   3.8526   72.982   3.6527 -4.848572 5.308884 
1 1 1    4   50   10 f   16.765   5.0905   1.1377   2.8681   2.2857   5.1287   0.6153   3.4597   18.667   7.9134   14.863   6.4056 3.804271 10.18104 
1 1 1    4   50   11 o   33.339   5.2797   11.638   3.2409   20.322   6.1038   8.2280   3.8245   40.687   7.7788   25.992   7.1409 14.69523 10.55944 
1 1 1    4   50   12 o   46.485   4.0563   23.701   3.3831   25.016   6.3848   23.187   3.9891   46.293   6.8960   46.677   4.2730 -0.3839149 8.112588 
1 1 1    4   50   13 o   26.944   5.8220   8.7773   3.2876   11.687   5.6737   7.3066   4.0337   29.602   8.8815   24.286   7.5301 5.316313 11.64399 
1 1 1    4   50   14 o   51.555   3.6696   27.817   3.6958   37.326   5.9811   21.944   4.7006   58.422   5.1189   44.689   5.2593 13.73296 7.339206 
1 1 1    4   50   15 o   82.029   2.8207   69.110   4.4122   78.873   7.6547   64.253   5.3994   85.637   4.4693   78.421   3.4425 7.215469 5.641416 
1 1 1    4   50   16 o   56.121   3.6531   34.463   3.9333   37.418   6.6422   32.866   4.8812   57.182   5.8080   55.061   4.4326 2.121098 7.306173 
1 1 1    4   51    0 o   18.593   7.0028   5.7881   4.2080   9.0615   5.1683  -0.6497   7.2480   23.400   10.458   13.787   9.3163 0.000000 0.000000 
1 1 1    4   51    1 o   66.227   3.5546   47.248   4.6763   44.318   6.1961   51.124   7.1278   64.058   4.8363   68.395   5.2107 -4.336975 7.109294 
1 1 1    4   51    2 o   29.552   5.8200   10.956   3.5067   10.030   4.4996   12.390   5.5965   28.345   7.7270   30.758   8.7054 -2.413424 11.64004 
1 1 1    4   51    3 o   62.786   3.2744   42.655   4.0261   40.431   6.2479   44.234   5.2650   60.884   5.1309   64.688   4.0695 -3.804108 6.548857 
1 1 1    4   51    4 o   81.719   2.7770   68.706   4.4248   77.776   7.2621   63.351   5.5802   85.559   4.2439   77.879   3.5826 7.680214 5.553912 
1 1 1    4   51    5 o   38.055   4.4830   16.740   3.2856   19.716   4.6619   13.802   4.6314   42.211   5.5222   33.899   7.0635 8.312084 8.965942 
1 1 1    4   51    6 o   78.926   2.4917   65.318   3.9118   59.152   5.6170   71.125   5.4508   75.082   3.7406   82.770   3.2928 -7.687347 4.983406 
1 1 1    4   51    7 o   16.840   5.0794   1.2308   3.0750   2.8474   4.3579  -0.3723   4.3397   18.367   7.4948   15.313   6.8578 3.053888 10.15877 
1 1 1    4   51    8 o   27.175   5.2107   9.2501   3.1150   5.2475   4.4840   12.983   4.3305   21.315   7.9080   33.036   6.7873 -11.72042 10.42134 
1 1 1    4   51    9 o   27.390   5.5312   9.4863   3.2170   11.082   4.5506   7.8919   4.5485   29.821   7.6047   24.960   8.0340 4.861563 11.06241 
1 1 1    4   51   10 o   40.643   4.6089   18.640   3.3952   20.846   6.0851   17.643   4.0911   41.136   7.6817   40.149   5.0949 0.9869118 9.217752 
1 1 1    4   51   11 o   23.028   5.7757   5.4109   3.1574   10.865   5.8436   3.1621   3.7522   28.034   9.1134   18.022   7.0979 10.01106 11.55142 
1 1 1    4   51   12 o   29.515   5.5696   11.426   3.2528   11.239   5.6355   11.520   3.9833   28.270   8.9269   30.760   6.6628 -2.489853 11.13919 
1 1 1    4   51   13 o   17.170   5.3110   1.5486   3.5633  -2.0884   6.1886   3.3524   4.3582   16.065   7.5393   18.275   7.4824 -2.210089 10.62204 
1 1 1    4   52    0 o   28.023   9.1124   14.148   5.9270   19.711   8.7971   9.5229   8.0208   34.170   13.462   21.876   12.285 0.000000 0.000000 
1 1 1    4   52    1 o   23.771   6.4758   7.2376   4.4341   5.0805   7.1741   8.5712   5.6406   22.204   9.3834   25.339   8.9273 -3.134731 12.95164 
1 1 1    4   52    2 o   42.614   6.1731   24.161   4.8700   21.799   8.3554   25.376   5.9933   38.361   10.562   46.867   6.3940 -8.505936 12.34622 
1 1 1    4   52    3 o   34.819   5.7411   15.068   3.9443   11.071   5.1385   20.800   6.1540   28.917   8.3930   40.721   7.8358 -11.80442 11.48227 
1 1 1    4   52    4 o   45.785   4.2562   23.546   3.7924   22.128   4.7913   25.923   6.2055   44.555   5.3768   47.015   6.5994 -2.459919 8.512469 
1 1 1    4   52    5 o   41.714   4.7874   21.335   3.7336   24.283   4.9393   17.405   5.7028   46.659   5.2929   36.769   7.9789 9.889778 9.574861 
1 1 1    4   52    6 o   36.134   4.4381   15.027   3.1054   18.404   4.8442   12.670   4.0463   39.827   6.0816   32.441   6.4654 7.385391 8.876250 
1 1 1    4   52    7 o   19.927   5.5158   4.6305   3.1976   4.0636   4.4269   5.2490   4.6236   19.203   7.6631   20.652   7.9355 -1.448902 11.03152 
1 1 1    5    0    1 o  744.307   6.2669  5572.20   88.468  5473.71  150.601  5624.10  109.318  739.073   10.193  749.542   7.2939 0.000000 0.000000 
1 1 1    5    0    2 o  188.553   1.9462  356.667   6.9680  358.621   8.6139  352.969   11.852  189.324   2.2756  187.781   3.1579 0.000000 0.000000 
1 1 1    5    0    3 o   12.106   4.6022   2.0114   1.6035   2.8781   2.1820   0.9938   2.3644   13.957   6.7560   10.254   6.2513 0.000000 0.000000 
1 1 1    5    0    4 o   91.378   1.4166   83.671   2.5842   85.007   3.6024   82.254   3.7091   92.134   1.9569   90.621   2.0488 0.000000 0.000000 
1 1 1    5    0    5 o  102.054   1.3952  104.460   2.8391  111.845   4.0013   96.971   4.0291  105.702   1.8941   98.406   2.0492 0.000000 0.000000 
1 1 1    5    0    6 o   67.771   1.6113   46.096   2.1754   49.351   3.1006   42.941   3.0530   70.142   2.2151   65.400   2.3407 0.000000 0.000000 
1 1 1    5    0    7 o   58.242   2.2733   33.388   2.3387   32.425   2.7230   36.095   4.5659   56.786   2.4069   59.697   3.8572 0.000000 0.000000 
1 1 1    5    0    8 o  211.909   2.1620  445.889   8.4895  440.110   10.207  458.861   15.293  209.730   2.4340  214.087   3.5738 0.000000 0.000000 
1 1 1    5    0    9 o  309.330   2.7972  967.673   16.579  921.925   27.378  994.164   20.834  303.453   4.5134  315.208   3.3056 0.000000 0.000000 
1 1 1    5    0   10 o  383.840   2.7629  1473.90   21.200  1454.45   29.604  1494.38   30.375  381.242   3.8835  386.438   3.9310 0.000000 0.000000 
1 1 1    5    0   11 o  111.127   1.4998  123.587   3.3282  130.336   4.7580  117.120   4.6571  114.102   2.0865  108.152   2.1549 0.000000 0.000000 
1 1 1    5    0   12 o  312.405   2.3320  976.431   14.566  971.245   20.456  981.765   20.746  311.564   3.2836  313.246   3.3122 0.000000 0.000000 
1 1 1    5    0   13 o  245.404   2.4000  606.141   11.193  591.479   18.939  614.010   13.875  243.079   3.8979  247.729   2.8013 0.000000 0.000000 
1 1 1    5    0   14 o  489.739   4.2645  2381.04   38.838  2347.81   46.817  2454.38   69.549  484.388   4.8337  495.091   7.0270 0.000000 0.000000 
1 1 1    5    0   15 o  280.685   2.1756  788.074   12.208  798.504   17.423  778.012   17.112  282.510   3.0844  278.861   3.0691 0.000000 0.000000 
1 1 1    5    0   16 o  250.205   2.4460  630.670   11.690  641.042   14.592  612.080   19.535  253.126   2.8831  247.284   3.9522 0.000000 0.000000 
1 1 1    5    0   17 o   38.059   4.4786   16.132   2.8210   22.743   4.0773   10.060   3.9072   47.076   4.4023   29.041   7.8007 0.000000 0.000000 
1 1 1    5    0   18 o  240.386   2.0142  578.096   9.6802  571.353   13.608  585.003   13.773  238.967   2.8483  241.806   2.8488 0.000000 0.000000 
1 1 1    5    0   19 o  120.874   2.3662  142.895   5.3309  156.315   9.6061  136.923   6.4082  124.835   3.8556  116.912   2.7440 0.000000 0.000000 
1 1 1    5    0   20 o  292.840   2.3330  857.791   13.658  871.457   19.524  844.693   19.113  295.124   3.3086  290.556   3.2900 0.000000 0.000000 
1 1 1    5    0   21 o  358.717   2.7045  1287.49   19.397  1292.86   27.548  1282.21   27.317  359.458   3.8329  357.976   3.8164 0.000000 0.000000 
1 1 1    5    0   22 o  348.138   3.2801  1208.35   21.360  1199.77   25.928  1226.47   37.684  346.275   3.7448  350.000   5.3863 0.000000 0.000000 
1 1 1    5    0   23 o  289.517   2.3722  838.193   13.726  855.892   19.769  821.719   19.073  292.466   3.3808  286.569   3.3287 0.000000 0.000000 
1 1 1    5    0   24 o   48.505   5.6020   25.259   4.7711   25.506   8.0030   25.122   5.9427   48.070   9.3090   48.939   6.2348 0.000000 0.000000 
1 1 1    5    0   25 o  768.924   5.3425  5924.59   82.142  5930.84  116.275  5918.37  116.058  769.329   7.5585  768.520   7.5524 0.000000 0.000000 
1 1 1    5    0   26 o   25.621   8.0787   8.2028   4.4162   5.0825   5.4247   14.335   7.6046   18.874   10.286   32.369   12.461 0.000000 0.000000 
1 1 1    5    0   27 o   94.317   2.4879   89.377   4.6699   89.488   6.4137   89.251   6.8129   94.393   3.4070   94.240   3.6263 0.000000 0.000000 
1 1 1    5    0   28 o  227.232   2.1404  516.848   9.7233  515.914   13.710  517.794   13.792  227.026   3.0206  227.439   3.0333 0.000000 0.000000 
1 1 1    5    0   29 o   59.148   3.6112   35.977   4.1501   29.193   5.7894   43.148   5.9522   53.132   5.5566   65.164   4.6136 0.000000 0.000000 
1 1 1    5    0   30 o   64.012   4.1247   41.351   4.9196   44.279   8.5620   39.908   6.0110   65.457   6.6648   62.568   4.8614 0.000000 0.000000 
1 1 1    5    0   31 o   60.803   3.4179   37.926   4.0807   40.529   5.6272   35.039   5.9263   63.138   4.5023   58.468   5.1437 0.000000 0.000000 
1 1 1    5    0   32 o  110.594   2.9272  123.961   6.0554  125.861   7.4154  120.158   10.491  111.991   3.3171  109.197   4.8239 0.000000 0.000000 
1 1 1    5    0   33 o   35.041   6.7243   16.981   4.3960   8.1942   6.8808   23.041   5.7142   23.399   11.882   46.682   6.2989 0.000000 0.000000 
1 1 1    5    0   34 o   13.380   6.0479  -2.4203   3.9248  -8.5064   5.4443   4.1651   5.6631   9.0043   6.5144   17.756   10.192 0.000000 0.000000 
1 1 1    5    0   35 o   11.779   5.6475  -2.2284   3.8055  -3.1810   5.6701  -1.4476   5.1334   11.603   7.9685   11.955   8.0051 0.000000 0.000000 
1 1 1    5    0   36 o  131.978   2.3262  174.702   6.1306  179.029   8.7415  170.514   8.6003  133.591   3.2761  130.366   3.3032 0.000000 0.000000 
1 1 1    5    0   37 o   50.068   5.4358   24.795   4.9847   20.183   6.1559   33.579   8.4952   42.846   7.9619   57.290   7.4027 0.000000 0.000000 
1 1 1    5    0   38 o   32.646   6.6829   13.916   4.5322   22.348   6.4081   5.4760   6.4110   45.602   7.5738   19.690   11.013 0.000000 0.000000 
1 1 1    5    0   39 o  122.875   3.1652  153.329   7.1863  148.708   12.743  155.485   8.7022  121.329   5.2727  124.421   3.5032 0.000000 0.000000 
1 1 1    5    0   40 f  101.787   2.8030  104.398   5.6866  106.952   8.0902  101.905   7.9948  103.028   3.9388  100.547   3.9893 0.000000 0.000000 
1 1 1    5    0   41 o   61.537   5.3882   37.010   5.9596   32.806   7.0094   47.978   11.321   55.960   6.4065   67.114   8.6654 0.000000 0.000000 
1 1 1    5    0   42 o   15.187   7.0450  -0.2718   5.1270  -2.8304   8.5777   1.1503   6.3951   15.066   10.166   15.308   9.7557 0.000000 0.000000 
1 1 1    5    0   43 f   81.181   3.2741   66.791   5.2599   74.994   7.6318   59.369   7.2593   86.008   4.4621   76.353   4.7927 0.000000 0.000000 
1 1 1    5    0   44 o   19.817   7.4426   4.6168   4.4554   10.056   6.5467  -0.0761   6.0809   25.703   11.763   13.931   9.1220 0.000000 0.000000 
1 1 1    5    0   45 o   29.449   7.8508   12.180   4.6960   7.8065   6.5054   16.938   6.7857   22.302   11.502   36.597   10.689 0.000000 0.000000 
1 1 1    5    0   46 o   15.441   6.6094  -0.6013   4.3601   6.8934   6.2022  -7.9242   6.1307   20.929   11.113   9.9524   7.1578 0.000000 0.000000 
1 1 1    5    0   47 o   42.324   7.9367   23.710   5.3426   19.183   10.127   25.456   6.2891   35.212   14.556   49.436   6.3324 0.000000 0.000000 
1 1 1    5    0   48 o   35.527   8.9793   16.421   5.4104   22.612   10.089   13.922   6.4101   39.512   14.047   31.541   11.189 0.000000 0.000000 
1 1 1    5    0   49 o   19.671   7.9125  -1.4287   6.1986 -14.7088   8.4109   14.360   9.1708   10.423   7.6255   28.920   13.867 0.000000 0.000000 
1 1 1    5    0   50 o   52.235   7.0491   33.940   5.7366   28.649   10.151   36.423   6.9535   46.224   12.716   58.245   6.0878 0.000000 0.000000 
1 1 1    5    0   51 o   13.465   6.6622  -5.4331   6.2517  -9.4426   8.8859  -1.5034   8.7972   12.025   8.6414   14.906   10.142 0.000000 0.000000 
1 1 1    5    0   52 o   16.473   7.5813  -1.0453   6.5323   8.3917   8.9671 -11.7156   9.5351   21.125   12.516   11.821   8.5586 0.000000 0.000000 
1 1 1    5    0   53 o   17.838   7.7782  -0.1156   6.3061 -11.8087   8.8210   12.107   9.0185   11.154   8.0833   24.522   13.291 0.000000 0.000000 
1 1 1    5    0   54 o   17.682   11.525   4.0938   9.5757   4.0938   9.5757   4.0938   9.5757   17.682   11.525   17.682   11.525 0.000000 0.000000 
1 1 1    5    1    0 o  379.013   3.3349  1438.95   23.856  1441.62   29.271  1433.67   41.170  379.587   3.8565  378.439   5.4420 0.000000 0.000000 
1 1 1    5    1    1 f  287.986   2.3196  853.351   10.376  792.206   23.666  867.901   11.545  281.388   4.2052  294.585   1.9595 -13.19724 4.639297 
1 1 1    5    1    2 o  471.139   3.3097   0.0000   0.0000  ?   ?   2220.48   31.187  ?   ?   471.139   3.3097      ?      ? 
1 1 1    5    1    3 o  182.554   1.1994  334.140   4.3451  340.481   5.8241  326.180   6.5253  184.514   1.5782  180.595   1.8066 3.918945 2.398887 
1 1 1    5    1    4 o  107.948   1.2440  114.312   2.4653  122.130   4.5598  111.082   2.9306  110.504   2.0632  105.392   1.3903 5.111938 2.487924 
1 1 1    5    1    5 o  268.568   1.5604  719.907   8.2751  730.880   12.806  712.042   10.843  270.317   2.3688  266.819   2.0319 3.498474 3.120809 
1 1 1    5    1    6 o   53.056   1.4121   28.518   1.4772   25.379   2.2048   31.074   1.9899   50.372   2.1885   55.741   1.7849 -5.368473 2.824126 
1 1 1    5    1    7 o  233.101   1.4131  542.627   6.5064  548.751   10.047  538.202   8.5390  234.229   2.1446  231.973   1.8405 2.255707 2.826107 
1 1 1    5    1    8 o  339.068   1.7500  1149.95   11.867  1157.59   16.874  1142.47   16.692  340.182   2.4801  337.953   2.4696 2.228760 3.499937 
1 1 1    5    1    9 o  131.268   1.1209  171.878   2.9046  169.551   3.8014  175.142   4.5027  130.205   1.4598  132.331   1.7013 -2.126801 2.241717 
1 1 1    5    1   10 o  272.224   1.5971  739.440   8.5764  730.544   11.205  752.022   13.326  270.257   2.0731  274.190   2.4301 -3.933014 3.194222 
1 1 1    5    1   11 o  107.845   1.1618  115.729   2.4731  112.811   3.2270  119.881   3.8497  106.207   1.5192  109.483   1.7581 -3.275505 2.323581 
1 1 1    5    1   12 o  145.364   1.1894  210.875   3.4011  208.854   4.4168  213.818   5.3308  144.511   1.5282  146.216   1.8229 -1.704559 2.378750 
1 1 1    5    1   13 o  469.493   2.7119  2205.24   25.464  2213.45   36.156  2197.16   35.868  470.359   3.8435  468.627   3.8269 1.732178 5.423788 
1 1 1    5    1   14 o  410.732   2.0856  1687.16   17.131  1705.11   24.445  1669.84   24.015  412.878   2.9603  408.586   2.9388 4.291718 4.171283 
1 1 1    5    1   15 o  330.010   1.7394  1089.23   11.480  1086.69   16.207  1091.79   16.265  329.624   2.4584  330.396   2.4614 -0.7723389 3.478843 
1 1 1    5    1   16 o  596.821   3.7926  3567.06   44.401  3551.25   69.907  3577.76   57.485  595.669   5.8679  597.972   4.8067 -2.303406 7.585294 
1 1 1    5    1   17 o  161.377   1.4241  260.495   4.5954  257.973   6.5478  262.943   6.4509  160.607   2.0385  162.147   1.9892 -1.540222 2.848209 
1 1 1    5    1   18 o  112.836   1.4010  127.449   3.1307  128.178   4.1534  126.490   4.7642  113.211   1.8344  112.461   2.1181 0.7495117 2.802033 
1 1 1    5    1   19 o   83.006   1.6438   68.829   2.7269   65.340   3.7898   72.576   3.9267   80.827   2.3444   85.185   2.3048 -4.358444 3.287608 
1 1 1    5    1   20 o  116.752   1.5693  137.104   3.6084  131.665   5.5534  141.078   4.7470  114.735   2.4201  118.769   1.9984 -4.033699 3.138574 
1 1 1    5    1   21 o  389.636   2.2098  1518.35   17.031  1520.71   26.099  1516.59   22.477  389.890   3.3469  389.381   2.8863 0.5094299 4.419556 
1 1 1    5    1   22 o  228.747   1.6169  523.804   7.3195  526.577   9.6883  520.115   11.172  229.456   2.1111  228.038   2.4496 1.418076 3.233830 
1 1 1    5    1   23 o  187.777   1.4459  352.591   5.4293  357.054   7.7500  348.289   7.6084  188.944   2.0509  186.610   2.0386 2.333344 2.891705 
1 1 1    5    1   24 o  421.183   2.5342  1774.59   21.342  1799.39   30.574  1751.02   29.806  424.050   3.6050  418.315   3.5627 5.735474 5.068368 
1 1 1    5    1   25 o  325.545   1.8117  1059.82   11.793  1041.71   16.464  1078.92   16.901  322.690   2.5511  328.401   2.5732 -5.711731 3.623421 
1 1 1    5    1   26 o  140.985   1.6576  198.758   4.6731  194.040   6.5319  203.705   6.6883  139.272   2.3450  142.699   2.3435 -3.426331 3.315289 
1 1 1    5    1   27 o  275.353   1.6415  758.168   9.0368  770.897   12.987  746.222   12.582  277.591   2.3393  273.114   2.3034 4.477020 3.283014 
1 1 1    5    1   28 o  135.005   1.4913  182.205   4.0250  188.465   5.7838  176.327   5.6048  137.252   2.1070  132.759   2.1109 4.493668 2.982501 
1 1 1    5    1   29 o  138.238   1.5994  189.995   4.3782  183.088   5.7531  199.500   6.7488  135.276   2.1264  141.200   2.3898 -5.923874 3.198884 
1 1 1    5    1   30 o  152.503   1.8384  236.514   5.2278  222.229   9.1021  243.546   6.3862  148.987   3.0547  156.019   2.0466 -7.031998 3.676895 
1 1 1    5    1   31 o   32.993   4.6890   11.234   2.9553   12.093   4.5772   10.619   3.8701   34.036   6.9644   31.949   6.2804 2.086845 9.377952 
1 1 1    5    1   32 o  163.363   1.4680  266.838   4.7929  272.532   6.9384  261.641   6.6286  165.027   2.1022  161.699   2.0497 3.328171 2.936048 
1 1 1    5    1   33 o  142.065   1.6481  201.123   4.6150  207.294   7.2125  196.844   6.0053  143.891   2.5062  140.240   2.1411 3.650894 3.296279 
1 1 1    5    1   34 o   93.106   1.8377   86.806   3.4195   91.295   4.8667   82.430   4.8057   95.486   2.5484   90.727   2.6484 4.758987 3.675397 
1 1 1    5    1   35 o   68.014   2.6336   46.426   3.5791   47.105   4.9776   45.699   5.1500   68.534   3.6314   67.493   3.8152 1.041130 5.267157 
1 1 1    5    1   36 f  106.600   1.7545  113.699   3.7369  120.960   5.3704  106.883   5.2031  109.899   2.4433  103.301   2.5184 6.597832 3.508901 
1 1 1    5    1   37 o  160.762   1.5822  258.816   5.0862  258.272   7.2635  259.341   7.1244  160.594   2.2614  160.930   2.2135 -0.3368378 3.164447 
1 1 1    5    1   38 o   99.471   2.0953   99.095   4.1335   98.194   5.4892  100.274   6.2818   98.968   2.7732   99.975   3.1417 -1.006851 4.190590 
1 1 1    5    1   39 o   84.775   2.2080   71.864   3.7361   78.523   5.4467   65.947   5.1344   88.476   3.0781   81.075   3.1664 7.400948 4.415971 
1 1 1    5    1   40 o   36.325   4.6175   13.877   3.2341   15.874   4.4329   11.606   4.7289   39.583   5.5994   33.066   7.3439 6.517292 9.235068 
1 1 1    5    1   41 o   49.326   3.4650   24.580   3.4158   23.289   4.7756   25.931   4.8876   47.993   4.9753   50.659   4.8240 -2.666443 6.929975 
1 1 1    5    1   42 o   27.372   5.5556   7.9350   3.4585   11.473   4.6362   3.4952   5.1933   32.819   7.2567   21.924   8.4143 10.89522 11.11122 
1 1 1    5    1   43 o   16.179   4.9467  -2.1812   3.2158   2.3922   4.5587  -6.7109   4.5369   19.749   7.8091   12.610   6.0744 7.139234 9.893435 
1 1 1    5    1   44 o   58.025   3.1665   34.481   3.6290   32.166   5.4705   36.301   4.8498   56.189   4.8680   59.862   4.0508 -3.673241 6.332951 
1 1 1    5    1   45 o  143.791   1.7248  207.931   4.9597  210.933   7.0046  204.913   7.0237  144.839   2.4181  142.743   2.4602 2.095184 3.449613 
1 1 1    5    1   46 o   62.645   2.7382   39.881   3.4273   42.395   4.9079   37.489   4.7881   64.590   3.7993   60.700   3.9441 3.890240 5.476310 
1 1 1    5    1   47 o   88.430   2.3346   78.917   4.0989   83.017   6.2437   75.811   5.4338   90.376   3.4543   86.485   3.1414 3.890526 4.669158 
1 1 1    5    1   48 o   17.581   5.0198  -0.0492   3.1394   4.9467   4.4197  -5.1371   4.4602   22.158   7.8927   13.003   6.2049 9.154441 10.03968 
1 1 1    5    1   49 o   49.386   3.9308   25.871   3.8784   24.938   5.5335   26.772   5.4376   48.432   5.7127   50.340   5.4009 -1.907932 7.861544 
1 1 1    5    1   50 o   18.641   5.4851   0.6563   3.7095  -4.0933   5.3362   5.0975   5.1601   14.926   7.0044   22.356   8.4431 -7.429278 10.97029 
1 1 1    5    1   51 o   25.576   6.6874   7.8016   4.5685   6.6649   6.5566   8.8741   6.3690   24.411   9.4349   26.741   9.4797 -2.329880 13.37471 
1 1 1    5    1   52 o   17.766   5.6649  -2.3183   4.5488  -8.3249   6.3982   3.8205   6.4683   14.286   6.9588   21.246   8.9409 -6.960689 11.32979 
1 1 1    5    1   53 o   16.715   5.5467  -3.3172   4.7077  -1.9760   6.6790  -4.6416   6.6367   17.405   8.0631   16.024   7.6191 1.381453 11.09342 
1 1 1    5    1   54 o   22.430   6.8035   5.2164   5.4960   6.9585   6.6046   1.2935   9.9106   23.478   9.3628   21.382   9.8735 2.095703 13.60694 
1 1 1    5    2    0 o  310.247   2.8020  959.022   16.325  951.073   19.881  975.471   28.601  308.319   3.2249  312.174   4.5831 0.000000 0.000000 
1 1 1    5    2    1 o  134.598   1.2106  177.279   3.0458  192.056   5.4670  170.629   3.6678  138.576   1.9726  130.621   1.4040 7.954865 2.421196 
1 1 1    5    2    2 o  259.657   1.7223  679.287   8.4826  658.617   14.401  690.268   10.497  256.602   2.8062  262.712   1.9978 -6.109955 3.444649 
1 1 1    5    2    3 f  207.832   1.6962  432.057   7.0487  430.731   10.069  433.331   9.8707  207.519   2.4261  208.145   2.3711 -0.6261292 3.392335 
1 1 1    5    2    4 o  147.400   1.3310  217.912   3.8291  214.455   6.0998  220.161   4.9191  146.431   2.0828  148.370   1.6577 -1.939697 2.661976 
1 1 1    5    2    5 o  433.769   2.3476  1881.09   20.129  1891.10   30.957  1873.76   26.494  434.753   3.5603  432.785   3.0609 1.967896 4.695180 
1 1 1    5    2    6 o  254.895   1.5039  648.557   7.5627  657.623   11.737  642.120   9.8895  256.411   2.2886  253.379   1.9515 3.032166 3.007711 
1 1 1    5    2    7 o  409.407   2.0622  1676.67   16.885  1689.93   24.048  1663.77   23.712  411.003   2.9255  407.811   2.9073 3.192078 4.124426 
1 1 1    5    2    8 f  104.226   1.0134  108.458   2.1103  115.562   3.0502  101.935   2.9228  107.494   1.4188  100.958   1.4475 6.536484 2.026883 
1 1 1    5    2    9 o  309.550   1.6247  958.041   10.055  973.961   14.451  943.102   13.999  312.041   2.3156  307.059   2.2795 4.981964 3.249311 
1 1 1    5    2   10 o  294.108   1.5647  865.027   9.2028  875.373   13.147  855.086   12.887  295.832   2.2220  292.384   2.2037 3.447510 3.129467 
1 1 1    5    2   11 o  402.085   2.2062  1612.88   17.491  1590.99   22.818  1644.06   27.236  398.800   2.8609  405.371   3.3593 -6.570068 4.412444 
1 1 1    5    2   12 o  202.541   1.2268  410.266   4.9696  412.583   7.0475  407.973   7.0088  203.110   1.7349  201.972   1.7351 1.137878 2.453649 
1 1 1    5    2   13 o  203.626   1.5880  413.411   6.3377  408.336   8.1611  421.121   10.059  202.060   2.0195  205.193   2.4512 -3.132538 3.175962 
1 1 1    5    2   14 o  296.942   1.5935  881.647   9.4619  893.729   13.534  870.095   13.233  298.931   2.2637  294.953   2.2433 3.978699 3.186971 
1 1 1    5    2   15 o  225.739   1.3356  509.627   6.0301  510.605   8.5347  508.652   8.5211  225.955   1.8886  225.523   1.8892 0.4326477 2.671285 
1 1 1    5    2   16 o  162.905   1.3642  265.380   4.4442  269.919   6.3156  260.927   6.2550  164.285   1.9222  161.525   1.9362 2.759811 2.728319 
1 1 1    5    2   17 o  345.249   2.0974  1190.46   14.464  1225.80   21.096  1159.11   19.870  350.076   3.0131  340.421   2.9184 9.654358 4.194764 
1 1 1    5    2   18 o  237.543   1.4189  564.310   6.7408  559.989   9.5092  568.674   9.5568  236.629   2.0093  238.457   2.0039 -1.828018 2.837747 
1 1 1    5    2   19 o  230.164   1.4262  529.815   6.5650  528.103   9.2925  531.522   9.2760  229.792   2.0219  230.535   2.0118 -0.7427368 2.852320 
1 1 1    5    2   20 o  768.746   4.0660  5902.79   61.678  5994.13   95.690  5837.86   80.671  773.761   6.1835  763.730   5.2814 10.03070 8.131931 
1 1 1    5    2   21 o  466.122   2.5684  2170.87   23.652  2191.32   36.482  2156.04   31.065  467.998   3.8976  464.245   3.3458 3.752625 5.136732 
1 1 1    5    2   22 o  306.710   1.7265  940.886   10.590  944.443   15.014  937.363   14.940  307.287   2.4431  306.133   2.4401 1.153992 3.452946 
1 1 1    5    2   23 o   40.825   3.9474   16.168   3.1724   13.338   4.0963   20.411   5.0146   36.499   5.6116   45.151   5.5531 -8.652851 7.894739 
1 1 1    5    2   24 o  281.715   1.7871  793.019   9.9595  787.976   13.131  799.850   15.282  280.669   2.3393  282.762   2.7022 -2.093292 3.574121 
1 1 1    5    2   25 o  292.040   1.6949  852.985   9.8977  863.426   14.155  842.994   13.845  293.788   2.4090  290.292   2.3847 3.495880 3.389729 
1 1 1    5    2   26 o  124.154   1.6424  152.814   4.0458  143.983   5.3353  164.762   6.2061  119.973   2.2235  128.334   2.4179 -8.361458 3.284897 
1 1 1    5    2   27 o  161.363   1.4466  260.347   4.6676  254.195   6.5211  266.810   6.6840  159.409   2.0454  163.316   2.0463 -3.907700 2.893297 
1 1 1    5    2   28 o  184.875   1.5365  342.687   5.6355  348.051   7.5409  335.902   8.4815  186.523   2.0214  183.227   2.3145 3.296036 3.072945 
1 1 1    5    2   29 o  152.183   1.4538  231.673   4.4243  233.666   6.3163  229.753   6.1993  152.825   2.0665  151.541   2.0454 1.284088 2.907605 
1 1 1    5    2   30 o   79.908   2.0675   63.713   3.2884   61.902   4.4130   65.975   4.9310   78.639   2.8059   81.178   3.0372 -2.539070 4.134912 
1 1 1    5    2   31 o  142.635   1.8683  202.941   4.9281  205.559   8.8840  201.777   5.9229  143.268   3.1005  142.001   2.0855 1.266891 3.736628 
1 1 1    5    2   32 f   86.174   1.8421   74.333   3.1741   76.491   4.5137   72.222   4.4643   87.412   2.5819   84.936   2.6280 2.475433 3.684113 
1 1 1    5    2   33 o   44.380   3.5986   19.796   3.1939   19.623   4.5280   19.967   4.5058   44.185   5.1238   44.574   5.0542 -0.3889847 7.197155 
1 1 1    5    2   34 f  150.339   1.7278  226.199   5.1938  230.023   7.4501  222.584   7.2445  151.573   2.4576  149.104   2.4294 2.469131 3.455662 
1 1 1    5    2   35 o   41.663   3.7075   17.401   3.0654   16.983   4.0675   17.951   4.6638   41.100   4.9483   42.226   5.5224 -1.126209 7.415021 
1 1 1    5    2   36 o   91.724   2.0529   84.435   3.7281   83.432   5.6723   85.198   4.9465   91.229   3.1088   92.218   2.6820 -0.9892960 4.105815 
1 1 1    5    2   37 o   63.475   2.5692   40.450   3.2606   39.866   4.6438   41.019   4.5794   63.019   3.6844   63.930   3.5816 -0.9113770 5.138333 
1 1 1    5    2   38 o  139.660   1.8013  196.400   4.9996  205.525   6.8000  185.662   7.3762  143.228   2.3738  136.092   2.7100 7.135361 3.602661 
1 1 1    5    2   39 o   45.946   3.6247   21.273   3.3239   23.224   4.7761   19.442   4.6288   47.998   4.9754   43.895   5.2726 4.102997 7.249435 
1 1 1    5    2   40 o   97.089   2.6837   95.058   5.0500   93.937   8.1998   95.742   6.4098   96.553   4.2463   97.625   3.2829 -1.072174 5.367303 
1 1 1    5    2   41 o   21.742   5.7124   3.6946   3.4071   1.4678   5.1556   5.4213   4.5398   19.773   8.1241   23.712   8.0326 -3.938786 11.42472 
1 1 1    5    2   42 o   16.857   5.3174  -2.2677   3.7539   0.5270   4.6662  -7.3944   6.3199   18.001   7.5855   15.712   7.4539 2.288656 10.63489 
1 1 1    5    2   43 o   96.765   2.2103   94.448   4.2518   96.944   5.7515   91.441   6.3135   98.212   2.9281   95.317   3.3119 2.895050 4.420671 
1 1 1    5    2   44 o  113.450   2.0205  129.274   4.5182  131.186   7.0347  127.932   5.8948  114.102   3.0826  112.798   2.6130 1.303856 4.041070 
1 1 1    5    2   45 f   35.086   4.6612   13.050   3.1878   15.409   4.5749   10.823   4.4443   38.620   5.9230   31.552   7.1991 7.067537 9.322467 
1 1 1    5    2   46 o   24.964   5.9340   6.4779   3.4737   6.3662   4.5760   6.6299   5.3364   24.580   8.0647   25.349   8.7069 -0.7688789 11.86797 
1 1 1    5    2   47 o   38.322   4.4745   15.713   3.3438   14.531   4.7482   16.875   4.7096   36.503   6.7580   40.141   5.8663 -3.638813 8.948941 
1 1 1    5    2   48 o   39.994   5.4297   20.772   4.3754   5.4604   6.7128   32.083   5.7693   24.527   9.5328   55.461   5.2012 -30.93446 10.85937 
1 1 1    5    2   49 o   44.003   4.1427   20.913   3.5785   18.909   5.4242   22.458   4.7618   41.800   6.4883   46.207   5.1527 -4.406975 8.285447 
1 1 1    5    2   50 o   19.723   6.3243  -1.7411   4.4987  -3.4947   5.1292   4.1055   9.3656   14.925   6.9725   24.521   10.553 -9.595156 12.64856 
1 1 1    5    2   51 o   46.496   4.9787   24.538   4.6247   23.245   6.5121   25.853   6.5687   45.120   7.2164   47.871   6.8609 -2.750565 9.957305 
1 1 1    5    2   52 o   31.255   6.7808   13.267   4.7397   16.106   6.7404   10.490   6.6662   34.657   9.4617   27.853   9.7155 6.803675 13.56153 
1 1 1    5    2   53 o   19.216   6.3754  -2.9171   6.2757  -0.1942   8.6207  -5.9871   9.1535   20.204   9.2811   18.227   8.7432 1.976980 12.75081 
1 1 1    5    2   54 o   29.490   7.1590   9.3574   5.5432   1.4284   6.7853   25.267   9.6115   19.201   8.5875   39.780   11.457 -20.57908 14.31809 
1 1 1    5    3    0 o  226.762   2.2347  511.917   9.4579  522.046   16.774  507.195   11.452  228.369   3.6747  225.155   2.5438 0.000000 0.000000 
1 1 1    5    3    1 o  125.259   1.2683  154.785   3.1365  169.785   4.9254  144.554   4.0679  130.294   1.8901  120.225   1.6918 10.06889 2.536665 
1 1 1    5    3    2 o  181.045   1.2039  328.759   4.3227  320.036   6.5021  335.668   5.7867  178.885   1.8174  183.204   1.5793 -4.319366 2.407710 
1 1 1    5    3    3 o  242.366   1.4481  588.817   6.9532  577.657   10.533  597.437   9.2567  240.323   2.1914  244.409   1.8937 -4.085434 2.896271 
1 1 1    5    3    4 o  352.901   2.0886  1245.60   14.739  1257.49   21.078  1234.22   20.619  354.548   2.9725  351.254   2.9350 3.294189 4.177293 
1 1 1    5    3    5 o  511.580   2.5284  2618.58   25.869  2621.96   36.626  2615.22   36.543  511.909   3.5774  511.251   3.5739 0.6578369 5.056730 
1 1 1    5    3    6 o  363.825   1.8552  1323.80   13.497  1340.14   19.306  1308.17   18.877  366.021   2.6372  361.629   2.6100 4.391235 3.710392 
1 1 1    5    3    7 f  148.317   1.1329  220.192   3.3182  218.831   5.1068  221.186   4.3652  147.919   1.7262  148.715   1.4676 -0.7967377 2.265797 
1 1 1    5    3    8 o  321.915   1.8131  1040.21   11.610  997.908   17.136  1076.10   15.786  315.838   2.7127  327.992   2.4064 -12.15405 3.626279 
1 1 1    5    3    9 o  330.112   1.8574  1090.07   12.128  1089.84   16.006  1090.40   18.584  330.078   2.4246  330.145   2.8145 -0.6732178E-01 3.714841 
1 1 1    5    3   10 o   66.847   1.3719   43.990   1.8064   48.631   2.8635   40.921   2.3282   69.729   2.0533   63.965   1.8199 5.764416 2.743705 
1 1 1    5    3   11 o   25.748   2.8571   6.8553   1.3991   5.1397   1.9819   8.5595   1.9754   22.246   4.6098   29.250   3.3768 -7.003607 5.714266 
1 1 1    5    3   12 o  313.114   1.7966  978.503   11.096  967.995   14.501  993.350   17.237  311.096   2.3306  315.132   2.7349 -4.036224 3.593223 
1 1 1    5    3   13 o  619.516   3.5135  3840.70   43.531  3864.38   61.966  3817.62   61.166  621.400   4.9860  617.632   4.9516 3.767212 7.027031 
1 1 1    5    3   14 o  438.726   2.2117  1925.01   19.404  1905.30   27.190  1945.46   27.700  436.438   3.1150  441.013   3.1405 -4.574738 4.423372 
1 1 1    5    3   15 o  317.410   1.6841  1007.33   10.689  1021.07   15.318  994.300   14.922  319.518   2.3971  315.303   2.3663 4.215424 3.368271 
1 1 1    5    3   16 o  420.494   2.4626  1768.68   20.710  1766.85   29.278  1770.50   29.298  420.277   3.4832  420.711   3.4819 -0.4337769 4.925126 
1 1 1    5    3   17 o   72.025   1.5877   51.904   2.2837   55.546   3.2483   48.345   3.2114   74.525   2.1794   69.526   2.3095 4.998451 3.175428 
1 1 1    5    3   18 o  209.298   1.3415  437.769   5.6131  448.933   8.0866  427.389   7.7977  211.871   1.9084  206.725   1.8860 5.145950 2.683082 
1 1 1    5    3   19 o  328.837   1.9171  1083.36   12.498  1067.55   18.896  1095.66   16.665  326.696   2.8919  330.978   2.5175 -4.282227 3.834188 
1 1 1    5    3   20 o  553.432   2.7612  3063.97   30.559  3088.38   43.589  3040.38   42.856  555.598   3.9227  551.265   3.8870 4.332581 5.522369 
1 1 1    5    3   21 o  370.846   2.1263  1376.40   15.604  1370.69   23.840  1380.69   20.640  370.165   3.2202  371.528   2.7777 -1.363556 4.252666 
1 1 1    5    3   22 f  204.989   1.4389  420.216   5.8985  423.348   8.4149  417.190   8.2704  205.740   2.0450  204.238   2.0247 1.501663 2.877778 
1 1 1    5    3   23 o  186.397   1.5416  346.733   5.6897  352.888   8.7172  342.164   7.5100  187.833   2.3205  184.962   2.0302 2.871277 3.083198 
1 1 1    5    3   24 o  375.228   2.4667  1419.43   17.567  1443.11   21.755  1375.07   29.779  379.799   2.8640  370.657   4.0171 9.141846 4.933500 
1 1 1    5    3   25 o  396.666   2.0981  1574.19   16.644  1584.09   23.703  1564.57   23.377  397.895   2.9785  395.437   2.9558 2.457855 4.196253 
1 1 1    5    3   26 o  334.049   1.8463  1115.65   12.330  1141.11   17.765  1091.98   17.126  337.723   2.6302  330.376   2.5919 7.347351 3.692662 
1 1 1    5    3   27 o  412.010   2.3347  1700.17   19.068  1690.23   28.914  1707.82   25.365  410.919   3.5182  413.101   3.0701 -2.182068 4.669360 
1 1 1    5    3   28 o  127.990   1.5925  163.061   4.0397  157.981   5.3286  169.926   6.1949  125.662   2.1202  130.318   2.3768 -4.656303 3.185060 
1 1 1    5    3   29 o  227.926   1.5208  519.727   6.9323  512.503   9.7574  527.091   9.8509  226.327   2.1556  229.526   2.1459 -3.199081 3.041638 
1 1 1    5    3   30 o   49.451   3.1001   24.877   2.9940   22.647   4.6504   26.456   3.9129   47.515   4.8936   51.387   3.8073 -3.872044 6.200199 
1 1 1    5    3   31 o  215.585   1.5069  465.039   6.4966  468.258   9.2753  461.939   9.1024  216.316   2.1439  214.854   2.1183 1.462509 3.013883 
1 1 1    5    3   32 o  209.418   1.6131  438.331   6.6711  442.697   10.307  435.183   8.7517  210.301   2.4504  208.536   2.0984 1.765289 3.226108 
1 1 1    5    3   33 o  235.383   1.5699  554.549   7.3885  556.165   10.581  553.012   10.322  235.715   2.2443  235.051   2.1957 0.6642303 3.139769 
1 1 1    5    3   34 f  110.219   2.0413  119.539   4.2515  115.371   5.1770  128.172   7.4511  107.348   2.4113  113.090   3.2943 -5.741638 4.082538 
1 1 1    5    3   35 o  117.153   1.6248  136.969   3.8004  145.192   5.5779  129.843   5.1920  120.423   2.3159  113.882   2.2796 6.540794 3.249612 
1 1 1    5    3   36 o   20.237   5.4249   2.9092   3.0714   1.4380   4.6230   4.0717   4.1095   18.984   7.7285   21.490   7.6150 -2.505625 10.84978 
1 1 1    5    3   37 o   70.799   2.5323   49.418   3.5410   45.014   4.5893   55.898   5.5665   66.980   3.4258   74.617   3.7300 -7.637093 5.064537 
1 1 1    5    3   38 o   17.091   5.1013  -0.7733   3.2815  -5.7265   5.1218   2.6758   4.2740   14.386   6.7795   19.796   7.6245 -5.409945 10.20266 
1 1 1    5    3   39 o   77.259   2.5266   59.072   3.8246   64.106   6.1544   55.905   4.8816   79.876   3.8525   74.641   3.2700 5.234589 5.053199 
1 1 1    5    3   40 o   39.064   4.2447   15.523   3.3084   16.706   4.6718   14.332   4.6858   40.585   5.7556   37.544   6.2404 3.040760 8.489377 
1 1 1    5    3   41 o   25.210   5.4567   5.1073   3.3889   11.548   5.2305   0.4472   4.4491   32.861   8.0183   17.558   7.4033 15.30290 10.91342 
1 1 1    5    3   42 o   43.765   3.7938   19.727   3.2687   16.660   4.7848   22.411   4.4760   40.459   5.9131   47.071   4.7545 -6.611946 7.587543 
1 1 1    5    3   43 o   66.019   2.8848   43.730   3.7954   40.592   5.1117   47.586   5.6661   63.404   4.0310   68.633   4.1279 -5.228977 5.769610 
1 1 1    5    3   44 o   79.350   2.1926   62.742   3.4597   56.257   4.6108   71.099   5.2337   74.714   3.0856   83.987   3.1158 -9.273186 4.385107 
1 1 1    5    3   45 o   35.509   4.6672   13.403   3.2160   16.700   4.6349   10.342   4.4659   40.231   5.7604   30.788   7.3450 9.443186 9.334366 
1 1 1    5    3   46 o   87.977   2.1472   78.354   3.7711   75.375   5.4318   81.127   5.2397   86.326   3.1461   89.629   2.9230 -3.302689 4.294384 
1 1 1    5    3   47 o   37.201   4.8609   14.869   3.4522   13.361   4.5124   16.997   5.3607   34.999   6.6856   39.402   7.0581 -4.402245 9.721817 
1 1 1    5    3   48 o   30.930   5.1757   11.107   3.4016   5.6080   5.0964   15.526   4.5681   23.518   8.4655   38.343   5.9569 -14.82458 10.35131 
1 1 1    5    3   49 o   45.539   3.8449   22.262   3.4435   18.861   5.0423   25.235   4.7140   41.953   6.0095   49.125   4.7979 -7.172119 7.689841 
1 1 1    5    3   50 f   29.616   6.3367   10.813   4.0760   11.482   5.3274   9.8686   6.3300   30.864   8.4052   28.367   9.4851 2.497005 12.67338 
1 1 1    5    3   51 f   54.841   3.9463   31.757   4.2644   27.397   5.4887   38.398   6.7735   50.321   5.4537   59.362   5.7053 -9.040592 7.892616 
1 1 1    5    3   52 o   29.493   6.6720   11.766   4.4828   10.491   6.5581   12.885   6.1416   27.879   9.6449   31.106   9.2218 -3.227074 13.34406 
1 1 1    5    3   53 o   26.152   7.2135   9.2806   5.4501   10.100   6.7930   7.7993   9.1304   27.109   9.7720   25.195   10.614 1.913624 14.42707 
1 1 1    5    3   54 o   20.712   6.6905   0.4829   6.3421  -5.1521   8.8367   6.4685   9.1075   17.834   8.5633   23.590   10.282 -5.756165 13.38102 
1 1 1    5    4    0 o  193.260   2.0399  375.982   7.3661  367.634   12.898  380.023   8.9735  191.629   3.3676  194.892   2.3029 0.000000 0.000000 
1 1 1    5    4    1 o  359.534   1.8900  1295.01   13.208  1284.38   21.318  1301.62   16.827  358.324   2.9747  360.744   2.3323 -2.419891 3.779961 
1 1 1    5    4    2 o  377.388   2.1881  1449.84   14.676  1369.76   27.795  1480.80   17.282  370.002   3.7560  384.775   2.2457 -14.77277 4.376206 
1 1 1    5    4    3 o  331.489   1.7699  1101.94   11.368  1087.68   18.474  1110.64   14.422  329.748   2.8012  333.231   2.1640 -3.482697 3.539727 
1 1 1    5    4    4 o  319.045   1.6540  1018.04   10.553  1009.96   14.824  1026.35   15.027  317.761   2.3326  320.330   2.3455 -2.568939 3.307967 
1 1 1    5    4    5 o  299.502   1.5729  897.203   9.4217  893.725   13.286  900.722   13.363  298.919   2.2223  300.086   2.2266 -1.167694 3.145832 
1 1 1    5    4    6 o  213.246   1.2272  454.601   5.2321  447.403   7.2864  462.264   7.5176  211.504   1.7225  214.987   1.7484 -3.483459 2.454355 
1 1 1    5    4    7 o  283.394   1.6389  803.704   9.1811  805.769   12.106  800.907   14.087  283.828   2.1325  282.959   2.4892 0.8692627 3.277756 
1 1 1    5    4    8 f  257.801   1.4069  664.409   7.2518  677.625   10.419  651.992   10.100  260.286   2.0014  255.316   1.9779 4.969864 2.813865 
1 1 1    5    4    9 o  270.942   1.5901  734.417   8.5150  733.390   13.080  735.172   11.217  270.772   2.4153  271.112   2.0688 -0.3392944 3.180193 
1 1 1    5    4   10 o   89.686   1.2149   80.110   2.1203   81.886   3.4373   79.020   2.6938   90.483   1.8994   88.888   1.5153 1.595192 2.429793 
1 1 1    5    4   11 o   45.393   1.6450   20.611   1.4933   20.519   2.1247   20.700   2.0992   45.293   2.3456   45.493   2.3072 -0.2001534 3.290095 
1 1 1    5    4   12 o  508.680   2.5267  2588.39   25.703  2609.15   36.654  2568.30   36.053  510.685   3.5887  506.674   3.5578 4.010803 5.053370 
1 1 1    5    4   13 o  229.725   1.7454  524.772   7.7759  515.607   9.8171  540.204   12.739  227.054   2.1618  232.397   2.7407 -5.342682 3.490726 
1 1 1    5    4   14 o  386.965   1.9824  1497.52   15.341  1483.01   21.509  1512.54   21.887  385.058   2.7930  388.871   2.8142 -3.813354 3.964880 
1 1 1    5    4   15 o  134.426   1.3488  183.064   3.5193  191.294   4.5236  170.444   5.6014  138.305   1.6354  130.546   2.1454 7.757965 2.697611 
1 1 1    5    4   16 o  259.003   1.6802  670.804   8.7025  678.833   12.417  663.053   12.200  260.526   2.3830  257.480   2.3692 3.045807 3.360325 
1 1 1    5    4   17 o  479.770   2.4117  2302.45   23.142  2302.40   32.756  2302.51   32.699  479.764   3.4137  479.776   3.4077 -0.1156616E-01 4.823481 
1 1 1    5    4   18 f  434.040   2.3835  1889.03   20.561  1841.08   30.636  1928.32   27.734  429.009   3.5706  439.071   3.1583 -10.06229 4.766961 
1 1 1    5    4   19 o  254.262   1.5057  646.541   7.6563  649.356   10.900  643.800   10.757  254.808   2.1388  253.716   2.1199 1.092194 3.011376 
1 1 1    5    4   20 o  517.247   2.5988  2675.91   26.878  2708.77   38.491  2644.63   37.550  520.344   3.6986  514.149   3.6517 6.194946 5.197537 
1 1 1    5    4   21 o  198.295   1.4168  393.136   5.6180  384.305   7.8686  402.320   8.0239  196.024   2.0071  200.566   2.0003 -4.541962 2.833643 
1 1 1    5    4   22 o  267.681   1.7387  712.582   9.1450  738.152   14.458  695.530   11.807  271.656   2.6611  263.706   2.2387 7.950134 3.477497 
1 1 1    5    4   23 o  147.333   1.5808  218.139   4.6106  209.406   6.9616  224.962   6.1536  144.691   2.4057  149.974   2.0516 -5.283096 3.161674 
1 1 1    5    4   24 o  373.204   2.1565  1393.94   15.942  1396.44   21.142  1390.64   24.271  373.606   2.8295  372.802   3.2553 0.8041382 4.313092 
1 1 1    5    4   25 o  238.477   1.9041  567.903   8.4918  565.963   10.310  571.995   14.974  237.864   2.1673  239.089   3.1314 -1.225204 3.808208 
1 1 1    5    4   26 o   92.521   1.8023   85.580   3.3331   89.744   4.7773   81.631   4.6525   94.712   2.5220   90.329   2.5753 4.382980 3.604560 
1 1 1    5    4   27 o  193.990   1.8232  377.352   6.9588  381.221   9.0863  371.863   10.822  195.205   2.3274  192.774   2.8070 2.430740 3.646349 
1 1 1    5    4   28 o  111.568   1.5772  124.508   3.5187  122.779   4.9257  126.310   5.0284  110.777   2.2232  112.358   2.2377 -1.581261 3.154353 
1 1 1    5    4   29 o   69.241   2.2933   48.057   3.1247   47.677   4.8659   48.324   4.0762   69.001   3.5260   69.482   2.9333 -0.4812698 4.586551 
1 1 1    5    4   30 o   92.434   1.7614   85.607   3.2525   81.889   4.6363   89.210   4.5641   90.453   2.5628   94.414   2.4170 -3.961166 3.522790 
1 1 1    5    4   31 o  145.312   1.4615  211.208   4.2463  205.198   5.9420  217.480   6.0705  143.199   2.0747  147.424   2.0589 -4.224182 2.922913 
1 1 1    5    4   32 o   70.274   2.6788   48.404   3.5099   52.513   6.3313   46.581   4.2172   72.351   4.3754   68.196   3.0920 4.155258 5.357677 
1 1 1    5    4   33 o  187.501   1.4814  351.565   5.5508  359.016   8.0454  344.796   7.6682  189.393   2.1240  185.609   2.0657 3.784180 2.962844 
1 1 1    5    4   34 o   50.276   3.2479   25.631   3.2054   26.829   4.2093   23.979   4.9453   51.711   4.0700   48.842   5.0626 2.868439 6.495749 
1 1 1    5    4   35 o   61.127   2.5168   37.445   3.0755   39.058   4.4121   35.921   4.2893   62.407   3.5349   59.846   3.5836 2.560776 5.033649 
1 1 1    5    4   36 o   30.318   5.0720   9.9082   3.0480   7.4827   4.5766   11.841   4.0859   26.929   7.9547   33.707   6.2947 -6.778248 10.14399 
1 1 1    5    4   37 o  146.745   1.6039  215.655   4.7060  215.958   6.7383  215.367   6.5754  146.843   2.2944  146.647   2.2419 0.1959534 3.207854 
1 1 1    5    4   38 o  109.761   1.8236  120.605   3.9968  123.151   5.8422  118.366   5.4799  110.843   2.6354  108.679   2.5212 2.163750 3.647112 
1 1 1    5    4   39 o  185.035   1.5955  342.745   5.9014  327.829   8.2490  358.382   8.4462  180.911   2.2799  189.160   2.2326 -8.248932 3.190938 
1 1 1    5    4   40 o   89.283   2.3017   79.705   4.0608   82.477   6.2929   77.727   5.3157   90.578   3.4737   87.988   3.0207 2.590378 4.603405 
1 1 1    5    4   41 o  112.059   2.0896  128.535   4.5689  112.833   7.0239  140.053   6.0155  105.952   3.3146  118.166   2.5454 -12.21368 4.179195 
1 1 1    5    4   42 o  108.765   1.9390  118.800   4.2125  117.808   6.1008  119.703   5.8235  108.319   2.8161  109.210   2.6662 -0.8908997 3.878037 
1 1 1    5    4   43 o   47.916   4.4746   23.177   4.2492   21.062   5.5697   26.124   6.5727   45.373   6.1377   50.460   6.5128 -5.087593 8.949175 
1 1 1    5    4   44 o   65.283   2.7030   43.165   3.5190   47.434   5.0219   39.047   4.9326   68.487   3.6663   62.078   3.9729 6.409103 5.406076 
1 1 1    5    4   45 o   24.679   5.8271   6.2872   3.4280   7.5824   4.5521   4.5905   5.2102   26.498   7.9563   22.860   8.5158 3.637825 11.65427 
1 1 1    5    4   46 o   28.849   5.4018   9.1727   3.2012   11.108   4.6018   7.3585   4.4561   31.732   7.3832   25.966   7.8872 5.766031 10.80369 
1 1 1    5    4   47 o   21.555   5.6947   3.8265   3.2907   6.1156   5.2008   2.2982   4.2495   24.367   8.5735   18.743   7.4976 5.623520 11.38941 
1 1 1    5    4   48 o   25.889   5.8232   7.0863   3.4094   9.8728   5.3059   5.1268   4.4495   29.340   8.5327   22.437   7.9265 6.902962 11.64632 
1 1 1    5    4   49 o   30.018   6.0800   10.483   3.6609   11.217   6.5235   10.146   4.4230   30.359   9.6063   29.676   7.4555 0.6831894 12.15998 
1 1 1    5    4   50 o   41.048   5.2040   19.512   4.0816   21.472   5.4334   16.974   6.1837   44.444   6.1126   37.652   8.4240 6.792324 10.40808 
1 1 1    5    4   51 o   36.759   6.7765   17.633   4.6827   17.772   5.4318   17.232   9.2408   39.001   7.2349   34.517   11.460 4.484341 13.55292 
1 1 1    5    4   52 o   20.091   6.2719   0.6846   5.3214   5.3726   6.7415  -7.0648   8.6676   22.698   9.3019   17.483   8.4156 5.215176 12.54386 
1 1 1    5    4   53 o   20.847   6.5188   2.4211   5.1298   1.7834   6.3447   3.6248   8.7172   19.375   8.5122   22.318   9.8754 -2.943081 13.03765 
1 1 1    5    4   54 f   32.607   8.1881   18.440   6.7207   19.989   9.6544   16.983   9.3613   33.853   11.703   31.360   11.455 2.492231 16.37623 
1 1 1    5    5    0 o  216.447   2.1849  466.938   8.7115  473.836   15.808  463.929   10.440  217.557   3.6352  215.336   2.4248 0.000000 0.000000 
1 1 1    5    5    1 o   95.393   1.0578   90.409   1.9692   93.685   3.1771   88.365   2.5094   96.786   1.6413   93.999   1.3348 2.786568 2.115565 
1 1 1    5    5    2 o  193.986   1.1801  375.623   4.4525  379.444   7.2067  373.264   5.6625  194.779   1.8500  193.192   1.4655 1.587555 2.360105 
1 1 1    5    5    3 o  341.301   2.0305  1152.60   11.842  1189.72   24.351  1141.10   13.552  344.829   3.5309  337.772   2.0061 7.056427 4.060983 
1 1 1    5    5    4 o  268.116   1.5655  718.860   8.2847  720.038   12.798  718.010   10.869  268.300   2.3851  267.932   2.0283 0.3683472 3.130956 
1 1 1    5    5    5 o  309.601   1.7556  957.945   10.730  953.483   14.069  964.149   16.589  308.747   2.2784  310.454   2.6717 -1.707550 3.511293 
1 1 1    5    5    6 o  361.793   1.8452  1309.06   13.349  1292.85   18.667  1326.02   19.097  359.502   2.5962  364.083   2.6226 -4.581818 3.690341 
1 1 1    5    5    7 o  111.314   0.9821  123.921   2.1863  124.853   3.0961  122.993   3.0878  111.732   1.3855  110.897   1.3922 0.8350830 1.964113 
1 1 1    5    5    8 o  187.296   1.1507  350.822   4.3103  353.547   6.1270  348.152   6.0647  188.016   1.6294  186.576   1.6253 1.439743 2.301389 
1 1 1    5    5    9 o   91.550   1.0429   83.788   1.9091   85.657   2.7343   82.010   2.6667   92.546   1.4773   90.555   1.4724 1.991714 2.085779 
1 1 1    5    5   10 o  185.907   1.1608  345.655   4.3159  344.954   6.0982  346.359   6.1091  185.719   1.6418  186.096   1.6414 -0.3778381 2.321551 
1 1 1    5    5   11 o  210.304   1.3668  442.652   5.6717  440.420   8.7572  444.265   7.4439  209.845   2.0866  210.764   1.7659 -0.9187317 2.733564 
1 1 1    5    5   12 o  419.190   2.1174  1756.88   17.745  1785.91   25.529  1729.75   24.682  422.538   3.0209  415.843   2.9677 6.695282 4.234758 
1 1 1    5    5   13 o  276.989   1.7456  767.375   9.6692  766.491   13.770  768.236   13.581  276.831   2.4870  277.147   2.4501 -0.3156128 3.491184 
1 1 1    5    5   14 o  362.980   2.2993  1324.78   15.859  1340.29   19.641  1295.72   26.885  366.065   2.6827  359.895   3.7351 6.169647 4.598660 
1 1 1    5    5   15 o  154.232   1.2552  237.929   3.8458  238.194   5.1504  237.596   5.7817  154.330   1.6686  154.135   1.8755 0.1950989 2.510356 
1 1 1    5    5   16 o  224.540   1.4479  504.874   6.4539  498.847   9.7071  509.648   8.6403  223.336   2.1732  225.744   1.9137 -2.407761 2.895712 
1 1 1    5    5   17 o  226.900   1.4857  514.261   6.6625  518.991   10.262  510.814   8.7600  227.799   2.2524  226.001   1.9380 1.798065 2.971374 
1 1 1    5    5   18 o  144.631   1.3518  208.767   3.8764  205.983   5.1382  212.444   5.9058  143.515   1.7901  145.747   2.0260 -2.231644 2.703581 
1 1 1    5    5   19 o  301.603   1.6727  909.777   10.089  911.690   14.332  907.897   14.206  301.917   2.3735  301.289   2.3575 0.6283264 3.345334 
1 1 1    5    5   20 o  109.636   1.4979  119.892   3.2800  126.958   4.7920  113.663   4.4990  112.667   2.1266  106.605   2.1101 6.062119 2.995837 
1 1 1    5    5   21 o  292.190   1.6694  853.934   9.7547  851.748   13.880  856.067   13.712  291.820   2.3781  292.560   2.3435 -0.7396851 3.338777 
1 1 1    5    5   22 o  232.195   1.6159  539.568   7.4175  537.103   11.374  541.391   9.7846  231.730   2.4541  232.660   2.1028 -0.9298096 3.231732 
1 1 1    5    5   23 o  291.617   2.0839  856.943   11.457  831.976   19.700  869.704   14.083  288.364   3.4158  294.870   2.3881 -6.505341 4.167783 
1 1 1    5    5   24 o  146.642   1.5737  214.372   4.5706  210.072   6.0282  220.187   7.0098  144.920   2.0798  148.363   2.3624 -3.442688 3.147459 
1 1 1    5    5   25 o  213.296   2.4022  448.860   7.9876  445.094   8.8397  465.618   18.647  210.942   2.0953  215.651   4.3234 -4.708359 4.804390 
1 1 1    5    5   26 o  111.836   1.7340  125.133   3.8540  125.186   5.1685  125.067   5.7840  111.865   2.3102  111.807   2.5866 0.5820465E-01 3.468030 
1 1 1    5    5   27 o  147.489   1.5437  217.198   4.5052  220.472   6.9168  214.786   5.9374  148.448   2.3297  146.529   2.0260 1.918304 3.087443 
1 1 1    5    5   28 o  159.516   1.4517  254.652   4.6293  245.803   6.5494  263.488   6.5444  156.745   2.0892  162.288   2.0163 -5.543503 2.903461 
1 1 1    5    5   29 o  192.750   1.5427  371.583   5.8941  372.786   8.9605  370.667   7.8253  193.018   2.3212  192.482   2.0327 0.5357513 3.085406 
1 1 1    5    5   30 o  151.427   1.4621  229.402   4.4264  230.686   6.3586  228.194   6.1655  151.837   2.0939  151.017   2.0413 0.8198395 2.924272 
1 1 1    5    5   31 o   24.961   4.9939   6.3793   2.6846   4.2901   3.8093   8.4408   3.7839   21.535   7.3581   28.386   6.7539 -6.850428 9.987832 
1 1 1    5    5   32 o   66.289   2.3850   44.441   3.1214   41.006   4.6989   47.155   4.1759   63.962   3.6732   68.615   3.0430 -4.652996 4.769923 
1 1 1    5    5   33 o  138.776   1.6520  193.879   4.5075  186.634   6.9812  199.059   5.9029  136.525   2.5568  141.027   2.0928 -4.501755 3.304074 
1 1 1    5    5   34 o   88.065   2.2711   77.809   3.8366   78.049   4.7943   77.382   6.3976   88.280   2.7154   87.849   3.6412 0.4302673 4.542236 
1 1 1    5    5   35 o   73.311   2.4159   53.576   3.5010   51.914   4.5816   55.908   5.4274   71.966   3.1832   74.656   3.6350 -2.689735 4.831740 
1 1 1    5    5   36 o  124.079   1.8978  154.225   4.7085  149.882   6.6207  158.670   6.6977  122.310   2.7065  125.849   2.6610 -3.538857 3.795576 
1 1 1    5    5   37 o  178.578   1.5574  319.392   5.5612  317.591   7.9284  321.137   7.8025  178.079   2.2261  179.077   2.1785 -0.9971008 3.114714 
1 1 1    5    5   38 o   37.950   4.8555   17.146   3.3336   8.0548   5.2949   23.117   4.2907   27.985   8.6172   47.914   4.4774 -19.92936 9.711004 
1 1 1    5    5   39 o  131.307   1.7070  172.703   4.4808  173.739   6.4439  171.733   6.2349  131.685   2.4467  130.929   2.3810 0.7558594 3.414048 
1 1 1    5    5   40 o   95.926   2.0047   92.315   3.8453   94.721   5.4881   89.994   5.3895   97.155   2.8244   94.697   2.8456 2.457367 4.009364 
1 1 1    5    5   41 o   26.768   5.4941   7.2195   3.2535   10.628   4.7631   4.2381   4.4547   31.551   7.6225   21.984   7.9145 9.567518 10.98825 
1 1 1    5    5   42 o  116.629   2.0356  136.084   4.7243  131.658   6.3285  141.656   7.1003  114.515   2.7632  118.743   2.9898 -4.228394 4.071115 
1 1 1    5    5   43 f   83.338   2.4250   70.134   4.0256   72.105   5.5003   67.861   5.9077   84.633   3.2495   82.042   3.6004 2.590584 4.849962 
1 1 1    5    5   44 o   72.319   2.7368   53.315   3.9184   55.813   5.2610   50.203   5.8721   74.309   3.5400   70.329   4.1747 3.979622 5.473539 
1 1 1    5    5   45 o   65.968   3.0494   44.301   4.0217   45.409   5.7889   43.267   5.5914   66.759   4.3357   65.178   4.2893 1.580528 6.098879 
1 1 1    5    5   46 o   22.120   5.3754   4.9302   2.9298   6.1421   3.9343   3.4215   4.3897   23.887   7.4428   20.353   7.7578 3.533470 10.75075 
1 1 1    5    5   47 o   20.450   5.4093   3.1042   3.1605   6.2010   4.5665   0.2570   4.3787   24.110   8.0563   16.789   7.2206 7.321123 10.81854 
1 1 1    5    5   48 o   45.098   3.8755   20.480   3.4273   26.570   5.5001   16.613   4.3821   50.376   5.4590   39.820   5.5024 10.55577 7.750906 
1 1 1    5    5   49 o   34.763   5.1707   13.500   3.4496   16.127   5.3718   11.656   4.5001   37.598   7.4075   31.928   7.2162 5.669525 10.34140 
1 1 1    5    5   50 o   32.477   5.9702   12.794   3.8932   13.195   5.1012   12.234   6.0251   33.493   7.7610   31.461   9.0742 2.031782 11.94044 
1 1 1    5    5   51 o   19.494   5.7918   2.0671   4.0082   4.7638   5.3120  -1.4981   6.1079   21.647   8.4663   17.341   7.9059 4.305471 11.58368 
1 1 1    5    5   52 o   26.610   6.1683   7.8769   5.2321   17.146   6.6132  -7.6345   8.5548   36.081   9.1477   17.139   8.2771 18.94180 12.33663 
1 1 1    5    5   53 o   24.554   7.0524   6.9746   5.2524   4.9928   6.6114   10.366   8.6482   22.076   9.1494   27.032   10.735 -4.955406 14.10474 
1 1 1    5    5   54 o   34.482   8.3552   21.324   6.9523   22.414   10.010   20.308   9.6630   35.255   11.928   33.709   11.703 1.545647 16.71033 
1 1 1    5    6    0 f   84.730   1.3876   71.824   2.3468   68.219   3.2595   75.705   3.3817   82.520   1.9775   86.939   1.9470 0.000000 0.000000 
1 1 1    5    6    1 o   46.805   1.4553   21.790   1.3136   22.365   2.1804   21.462   1.6458   47.286   2.3055   46.324   1.7764 0.9622192 2.910508 
1 1 1    5    6    2 o  384.448   2.0074  1471.11   14.878  1506.26   24.702  1451.10   18.638  388.015   3.1832  380.881   2.4467 7.133606 4.014871 
1 1 1    5    6    3 o   88.667   0.9752   78.817   1.6993   77.573   2.6520   79.684   2.2133   88.071   1.5056   89.263   1.2398 -1.192108 1.950361 
1 1 1    5    6    4 o  142.082   1.2105  201.896   3.4388  202.107   4.9226  201.694   4.8059  142.154   1.7314  142.009   1.6921 0.1446075 2.420962 
1 1 1    5    6    5 o  135.987   1.1890  180.903   2.8235  193.265   5.6670  176.821   3.2565  139.005   2.0384  132.969   1.2245 6.036530 2.377937 
1 1 1    5    6    6 o  478.129   2.5732  2284.06   24.292  2309.64   37.566  2265.68   31.847  480.401   3.9098  475.856   3.3463 4.544861 5.146332 
1 1 1    5    6    7 o   68.154   1.1175   46.438   1.5229   45.292   2.1317   47.634   2.1764   67.295   1.5839   69.013   1.5768 -1.718208 2.234911 
1 1 1    5    6    8 o  371.950   1.8970  1383.90   14.111  1376.41   19.860  1391.53   20.054  370.934   2.6770  372.967   2.6885 -2.032471 3.793965 
1 1 1    5    6    9 o  297.846   1.5795  887.144   9.4076  896.817   13.452  877.883   13.162  299.435   2.2462  296.258   2.2213 3.177155 3.159059 
1 1 1    5    6   10 o  195.701   1.1898  382.714   4.6539  391.720   6.7262  374.442   6.4459  197.908   1.6993  193.494   1.6657 4.413559 2.379531 
1 1 1    5    6   11 o  769.817   3.7479  5931.81   57.703  5953.26   81.911  5910.68   81.300  771.197   5.3107  768.437   5.2900 2.760437 7.495783 
1 1 1    5    6   12 o  264.343   1.6867  698.949   8.9152  696.194   12.736  701.596   12.484  263.831   2.4136  264.854   2.3568 -1.022583 3.373403 
1 1 1    5    6   13 o  452.420   2.4485  2045.70   21.929  2034.93   28.977  2060.14   33.547  451.038   3.2122  453.801   3.6962 -2.763245 4.896944 
1 1 1    5    6   14 o  173.547   1.1772  301.204   4.0855  301.546   5.8204  300.871   5.7362  173.645   1.6760  173.450   1.6535 0.1944885 2.354368 
1 1 1    5    6   15 o  194.769   1.6499  379.825   6.2326  381.150   7.9098  377.656   10.122  195.221   2.0259  194.318   2.6046 0.9031372 3.299713 
1 1 1    5    6   16 o  241.211   1.6957  582.576   7.7803  579.746   13.219  584.077   9.6238  240.757   2.7453  241.665   1.9911 -0.9080963 3.391347 
1 1 1    5    6   17 o   87.037   1.5419   75.141   2.6505   79.569   4.1343   72.052   3.4536   89.195   2.3176   84.879   2.0344 4.316696 3.083827 
1 1 1    5    6   18 o  667.031   3.2789  4451.82   43.742  4441.32   61.757  4462.40   61.964  666.241   4.6347  667.820   4.6392 -1.578918 6.557705 
1 1 1    5    6   19 f  387.878   2.1944  1497.53   16.731  1544.25   26.388  1466.12   21.637  392.902   3.3581  382.853   2.8257 10.04858 4.388797 
1 1 1    5    6   20 o  446.821   2.2879  1996.78   20.442  2017.77   29.234  1976.70   28.596  449.117   3.2546  444.525   3.2165 4.592682 4.575789 
1 1 1    5    6   21 o  296.391   1.6840  878.169   9.9782  893.765   14.371  863.649   13.866  298.930   2.4037  293.852   2.3593 5.078461 3.368059 
1 1 1    5    6   22 o  588.588   2.9350  3464.04   34.532  3393.72   47.897  3540.15   49.832  582.376   4.1122  594.801   4.1890 -12.42438 5.870070 
1 1 1    5    6   23 o  123.274   1.6572  152.537   4.0461  156.077   5.3958  147.989   6.1156  124.917   2.1598  121.632   2.5140 3.284744 3.314304 
1 1 1    5    6   24 o  236.284   1.6496  555.731   7.6431  572.225   12.143  544.909   9.8358  239.166   2.5386  233.402   2.1071 5.764206 3.299127 
1 1 1    5    6   25 o  321.372   2.1820  1033.31   13.324  1033.01   16.449  1033.89   22.721  321.335   2.5594  321.409   3.5346 -0.7403564E-01 4.363932 
1 1 1    5    6   26 f  259.341   1.7399  673.116   8.9404  674.649   11.867  671.104   13.595  259.690   2.2849  258.991   2.6246 0.6992188 3.479880 
1 1 1    5    6   27 o  158.380   1.5320  250.709   4.8069  252.716   7.3318  249.196   6.3660  158.931   2.3066  157.830   2.0167 1.101669 3.063934 
1 1 1    5    6   28 o   58.833   2.5933   34.143   3.0156   37.983   4.7207   31.497   3.9195   61.581   3.8329   56.085   3.4943 5.496311 5.186656 
1 1 1    5    6   29 o  266.427   1.6209  710.117   8.6341  715.851   12.387  704.700   12.041  267.471   2.3157  265.383   2.2686 2.088104 3.241736 
1 1 1    5    6   30 o  203.983   1.4682  416.349   5.9871  416.357   8.5959  416.340   8.3438  203.983   2.1070  203.982   2.0452 0.4119873E-03 2.936397 
1 1 1    5    6   31 o   39.941   3.3365   15.991   2.6609   16.309   3.8914   15.711   3.6467   40.310   4.8268   39.571   4.6078 0.7385941 6.673031 
1 1 1    5    6   32 o   42.355   3.4852   18.243   2.9058   16.481   4.3878   19.619   3.8780   40.492   5.4182   44.218   4.3851 -3.726398 6.970309 
1 1 1    5    6   33 o   28.501   5.2916   8.3264   2.9874   9.4007   4.8610   7.6744   3.7871   29.943   7.9729   27.058   6.9596 2.884634 10.58318 
1 1 1    5    6   34 o   71.826   2.5685   52.060   3.5501   52.981   4.4720   50.490   5.8379   72.718   3.0749   70.934   4.1150 1.784271 5.136950 
1 1 1    5    6   35 o   52.075   3.2258   27.453   3.3019   28.427   4.3336   26.106   5.0981   53.211   4.0721   50.940   5.0041 2.270580 6.451570 
1 1 1    5    6   36 o   55.494   2.7463   30.901   3.0469   31.512   4.3838   30.330   4.2378   56.023   3.9125   54.966   3.8550 1.057240 5.492610 
1 1 1    5    6   37 o  114.359   1.9073  131.728   4.2997  126.977   6.6021  135.227   5.6661  112.536   2.9333  116.182   2.4385 -3.645576 3.814504 
1 1 1    5    6   38 o   69.150   2.4765   47.946   3.4196   49.303   5.0033   46.757   4.6846   70.060   3.5707   68.239   3.4325 1.821358 4.952985 
1 1 1    5    6   39 o   68.537   2.5308   47.191   3.4633   46.813   5.0345   47.531   4.7717   68.267   3.6873   68.807   3.4675 -0.5392227 5.061619 
1 1 1    5    6   40 o   28.615   5.2973   8.3426   3.3148   13.512   4.8147   3.6844   4.5705   35.804   6.9724   21.426   7.9770 14.37810 10.59468 
1 1 1    5    6   41 o   34.463   4.9532   12.443   3.3540   16.503   4.8525   8.7281   4.6412   40.272   6.0246   28.654   7.8638 11.61780 9.906309 
1 1 1    5    6   42 o   31.904   6.0129   10.606   3.9266   13.890   6.0080   8.1578   5.1879   35.901   8.4903   27.907   8.5169 7.993652 12.02588 
1 1 1    5    6   43 o   31.554   5.5232   10.793   4.1819   18.201   5.5463   1.0312   6.3665   42.065   6.5925   21.043   8.8636 21.02187 11.04643 
1 1 1    5    6   44 o   20.642   6.0438   1.9029   3.8667   2.2078   4.6652   1.2340   6.9110   19.526   7.8369   21.758   9.2030 -2.232147 12.08770 
1 1 1    5    6   45 o   49.494   3.6182   25.071   3.5383   25.733   5.4713   24.595   4.6390   49.959   5.4758   49.029   4.7308 0.9303360 7.236382 
1 1 1    5    6   46 o   16.585   5.1692  -1.3145   3.2871   1.3100   5.3155  -2.9396   4.1827   19.297   8.1121   13.873   6.4091 5.424253 10.33841 
1 1 1    5    6   47 o   38.894   4.7625   17.221   3.4537   12.049   5.2185   21.252   4.6071   32.560   8.0489   45.229   5.0931 -12.66856 9.524990 
1 1 1    5    6   48 o   32.315   5.1784   12.211   3.3847   7.5540   5.1847   15.670   4.4683   26.073   8.5843   38.557   5.7944 -12.48489 10.35685 
1 1 1    5    6   49 o   41.928   4.7396   20.016   3.7191   14.078   5.3514   25.564   5.1723   34.729   7.8831   49.126   5.2642 -14.39717 9.479190 
1 1 1    5    6   50 o   33.817   6.1236   13.219   4.1058   17.999   6.6947   10.337   5.1982   38.394   8.8871   29.239   8.4270 9.154583 12.24725 
1 1 1    5    6   51 o   35.846   6.8244   16.245   4.6626   15.188   5.5034   18.933   8.7766   35.303   7.9811   36.389   11.072 -1.085724 13.64884 
1 1 1    5    6   52 o   29.928   9.6009   12.233   6.4998   12.233   6.4998  ?   ?    29.928   9.6009  ?   ?       ?      ? 
1 1 1    5    6   53 o   23.209   7.0931   3.6948   6.4240   10.749   9.1199  -3.2523   9.0502   27.296   10.957   19.121   9.0111 8.174566 14.18614 
1 1 1    5    6   54 f   43.749   7.1049   29.543   6.5960   41.224   9.4403   18.401   9.2200   55.606   8.4886   31.893   11.396 23.71302 14.20981 
1 1 1    5    7    0 o  186.127   1.5771  346.468   5.8668  341.237   8.1656  352.049   8.4346  184.675   2.2115  187.578   2.2490 0.000000 0.000000 
1 1 1    5    7    1 o  161.846   1.1494  260.748   3.6512  268.232   5.7836  255.788   4.7080  163.766   1.7658  159.926   1.4719 3.840149 2.298832 
1 1 1    5    7    2 o  315.791   1.6352  996.712   10.322  975.147   14.308  1020.11   14.904  312.233   2.2913  319.349   2.3335 -7.115570 3.270347 
1 1 1    5    7    3 o   52.889   1.3070   27.989   1.3818   26.940   1.9555   29.035   1.9527   51.899   1.8840   53.880   1.8121 -1.980968 2.614013 
1 1 1    5    7    4 o  160.821   1.2377  257.720   3.5920  260.885   6.7549  256.472   4.2413  161.501   2.0913  160.140   1.3242 1.361237 2.475305 
1 1 1    5    7    5 o  115.891   1.0305  134.366   2.2417  134.194   3.9168  134.450   2.7336  115.834   1.6907  115.948   1.1788 -0.1145172 2.061092 
1 1 1    5    7    6 o  298.960   1.4921  892.716   8.8420  903.261   13.468  884.728   11.722  300.505   2.2410  297.414   1.9706 3.090332 2.984166 
1 1 1    5    7    7 o  350.041   1.7988  1225.62   12.593  1233.70   17.893  1217.68   17.726  351.185   2.5476  348.897   2.5403 2.287903 3.597660 
1 1 1    5    7    8 o  228.839   1.2983  523.603   5.9408  530.720   8.5102  516.838   8.2970  230.356   1.8472  227.323   1.8249 3.032257 2.596628 
1 1 1    5    7    9 o  186.911   1.1506  349.370   4.3010  345.161   6.0560  353.654   6.1093  185.775   1.6299  188.047   1.6244 -2.271759 2.301167 
1 1 1    5    7   10 o  327.175   1.7078  1069.79   11.168  1094.01   16.146  1047.56   15.464  330.722   2.4410  323.627   2.3892 7.094788 3.415670 
1 1 1    5    7   11 f  160.179   1.1102  256.610   3.5562  252.590   5.0297  260.628   5.0287  158.924   1.5824  161.433   1.5575 -2.508926 2.220348 
1 1 1    5    7   12 o  404.914   2.6352  1638.92   20.977  1633.27   27.244  1647.16   32.876  404.071   3.3712  405.757   4.0512 -1.686066 5.270446 
1 1 1    5    7   13 o  416.023   2.2909  1735.22   18.902  1699.19   28.482  1763.57   25.268  412.148   3.4553  419.899   3.0088 -7.751221 4.581712 
1 1 1    5    7   14 f  777.357   3.7880  6046.90   58.890  6076.74   83.729  6017.70   82.846  779.253   5.3724  775.461   5.3417 3.791504 7.576024 
1 1 1    5    7   15 o  250.854   1.8205  627.244   8.9498  639.935   14.216  618.911   11.519  252.945   2.8101  248.763   2.3153 4.181839 3.641051 
1 1 1    5    7   16 o  177.395   1.4540  313.814   5.1414  304.277   6.9493  325.346   7.6421  174.427   1.9920  180.364   2.1185 -5.936813 2.907993 
1 1 1    5    7   17 o  380.779   1.9822  1450.22   15.096  1444.41   21.334  1456.04   21.363  380.016   2.8070  381.543   2.7995 -1.526672 3.964398 
1 1 1    5    7   18 o  293.936   1.6356  864.026   9.6144  869.992   13.709  858.251   13.488  294.934   2.3240  292.938   2.3022 1.996429 3.271228 
1 1 1    5    7   19 f  366.083   1.9351  1340.44   14.168  1345.14   20.152  1335.84   19.923  366.718   2.7476  365.448   2.7258 1.269257 3.870268 
1 1 1    5    7   20 o  174.508   1.3713  304.621   4.7850  301.233   6.8117  307.921   6.7231  173.549   1.9625  175.466   1.9158 -1.916702 2.742532 
1 1 1    5    7   21 o  208.973   1.5426  435.444   6.3841  427.593   8.4229  446.043   9.7868  206.769   2.0368  211.178   2.3172 -4.409256 3.085114 
1 1 1    5    7   22 o  168.337   1.5155  282.961   5.0493  286.609   7.7411  280.260   6.6614  169.278   2.2865  167.396   1.9897 1.881348 3.031017 
1 1 1    5    7   23 o  431.854   2.2432  1865.91   19.375  1853.78   27.301  1878.21   27.500  430.440   3.1713  433.267   3.1736 -2.826752 4.486494 
1 1 1    5    7   24 o  356.496   2.1106  1264.68   14.754  1306.13   23.456  1237.54   18.979  361.285   3.2462  351.707   2.6982 9.577911 4.221144 
1 1 1    5    7   25 o  427.998   2.4012  1834.85   20.405  1846.83   27.314  1819.73   30.697  429.600   3.1790  426.395   3.5996 3.205048 4.802402 
1 1 1    5    7   26 o  155.194   1.5498  241.021   4.7600  240.385   7.2728  241.498   6.2958  155.010   2.3459  155.377   2.0260 -0.3669739 3.099636 
1 1 1    5    7   27 o  234.877   1.8441  551.851   8.1655  552.607   14.153  551.473   9.9971  234.971   3.0116  234.782   2.1290 0.1889801 3.688161 
1 1 1    5    7   28 o  150.468   1.4483  226.289   4.3539  231.129   6.3274  221.936   6.0004  151.993   2.0815  148.942   2.0143 3.051010 2.896574 
1 1 1    5    7   29 o  142.445   1.4629  202.634   4.1604  209.053   6.1022  197.058   5.6872  144.548   2.1108  140.342   2.0262 4.205338 2.925898 
1 1 1    5    7   30 o   71.798   2.0778   51.601   2.9832   52.640   4.2606   50.602   4.1784   72.507   2.9381   71.089   2.9388 1.417671 4.155588 
1 1 1    5    7   31 o  192.227   1.5594  369.837   5.9243  369.542   9.1024  370.054   7.8033  192.149   2.3686  192.305   2.0289 -0.1561127 3.118751 
1 1 1    5    7   32 o   47.416   2.9772   22.681   2.8077   20.626   4.0554   24.572   3.8910   45.332   4.4730   49.500   3.9303 -4.167454 5.954385 
1 1 1    5    7   33 o   88.277   1.8550   78.027   3.2713   78.222   4.7437   77.850   4.5174   88.379   2.6837   88.174   2.5616 0.2044449 3.710020 
1 1 1    5    7   34 o   70.943   2.4753   50.910   3.4196   48.389   5.4274   52.571   4.4036   69.451   3.9074   72.435   3.0397 -2.984726 4.950506 
1 1 1    5    7   35 o   56.147   2.9184   31.982   3.2294   33.934   4.3008   29.459   4.8899   58.154   3.6978   54.140   4.5160 4.014275 5.836719 
1 1 1    5    7   36 o  122.037   1.8307  150.319   4.4098  157.070   5.8632  141.527   6.6912  125.236   2.3409  118.839   2.8153 6.396629 3.661332 
1 1 1    5    7   37 o   70.321   2.8192   47.447   3.7419   56.475   6.7045   43.363   4.5096   74.914   4.4748   65.729   3.4305 9.185219 5.638476 
1 1 1    5    7   38 o  129.336   1.7020  167.508   4.3961  169.518   6.4094  165.723   6.0410  130.062   2.4640  128.610   2.3486 1.451965 3.403954 
1 1 1    5    7   39 o   40.067   4.8842   18.184   3.5371   11.432   5.6231   22.605   4.5501   32.783   8.5051   47.352   4.8046 -14.56891 9.768403 
1 1 1    5    7   40 o   36.892   4.9860   14.248   3.5182   15.053   5.3690   13.643   4.6574   37.750   7.3743   36.034   6.7127 1.715809 9.972028 
1 1 1    5    7   41 o   47.405   3.6017   22.854   3.3991   21.382   4.9415   24.176   4.6831   45.915   5.3811   48.895   4.7889 -2.979641 7.203462 
1 1 1    5    7   42 o   58.864   2.9481   34.762   3.4593   38.760   5.1132   31.388   4.6976   61.972   4.1254   55.757   4.2126 6.215549 5.896158 
1 1 1    5    7   43 o   61.827   3.3991   39.719   3.9215   41.479   4.8189   36.268   6.7475   64.090   3.7594   59.563   5.6641 4.527702 6.798226 
1 1 1    5    7   44 o   76.974   2.3998   60.011   3.6716   51.974   5.1547   68.287   5.2311   71.681   3.5956   82.266   3.1794 -10.58498 4.799644 
1 1 1    5    7   45 o   58.843   3.7492   34.654   4.3311   40.993   6.9890   30.702   5.5185   63.009   5.5461   54.677   5.0464 8.331402 7.498357 
1 1 1    5    7   46 o   27.215   5.1652   8.3278   3.1023   3.9775   4.5611   12.073   4.2321   21.164   7.9510   33.267   6.5953 -12.10310 10.33034 
1 1 1    5    7   47 o   33.569   5.0766   11.822   3.3730   17.387   5.3250   8.0932   4.3590   40.330   6.6017   26.807   7.7139 13.52381 10.15316 
1 1 1    5    7   48 o   29.794   5.5708   10.156   3.5784   5.7382   5.0890   14.477   5.0326   23.600   8.4629   35.988   7.2466 -12.38796 11.14155 
1 1 1    5    7   49 o   39.363   4.8696   17.517   3.6948   14.753   5.3508   20.035   5.1082   35.601   7.7316   43.126   5.9224 -7.525387 9.739244 
1 1 1    5    7   50 o   58.585   3.3819   36.244   3.9602   35.821   5.6759   36.645   5.5280   58.190   4.8771   58.979   4.6864 -0.7893372 6.763736 
1 1 1    5    7   51 o   28.576   6.7371   11.259   4.7957   13.592   5.7741   6.0702   8.6106   32.698   8.6819   24.454   10.304 8.244944 13.47425 
1 1 1    5    7   52 o   36.529   7.3748   19.192   6.5572   30.730   9.3478   8.0159   9.2004   47.476   10.142   25.582   10.710 21.89349 14.74969 
1 1 1    5    7   53 o   24.013   7.3039   6.0629   6.3981   3.8165   9.0675   8.2904   9.0293   22.583   10.022   25.444   10.628 -2.861118 14.60785 
1 1 1    5    8    0 o  380.343   3.3874  1444.76   24.042  1457.52   42.550  1438.78   29.139  381.503   5.5793  379.183   3.8432 0.000000 0.000000 
1 1 1    5    8    1 o   38.760   1.7545   15.147   1.3005   14.613   2.1665   15.448   1.6261   38.219   2.8343   39.300   2.0689 -1.080631 3.509052 
1 1 1    5    8    2 o  161.638   1.0314  261.205   3.3335  257.063   4.6547  265.565   4.7763  160.323   1.4517  162.953   1.4655 -2.629639 2.062802 
1 1 1    5    8    3 o  139.019   1.1840  191.093   2.9683  198.360   5.6226  188.285   3.4950  140.826   1.9963  137.211   1.2736 3.614868 2.367965 
1 1 1    5    8    4 o  761.755   3.8188  5824.46   56.560  5754.77   91.120  5868.15   72.140  757.905   6.0113  765.606   4.7113 -7.700806 7.637517 
1 1 1    5    8    5 o  218.186   1.4720  483.584   5.9113  456.960   10.557  495.742   7.1345  213.734   2.4698  222.638   1.6023 -8.904800 2.943974 
1 1 1    5    8    6 o  161.719   1.1261  263.154   3.4629  256.376   5.8564  266.798   4.2939  160.104   1.8289  163.333   1.3145 -3.228378 2.252298 
1 1 1    5    8    7 o  257.567   1.4059  662.919   7.2374  647.738   10.015  679.511   10.470  254.484   1.9678  260.650   2.0085 -6.165878 2.811788 
1 1 1    5    8    8 f  236.197   1.3258  557.784   6.2613  566.162   8.9752  549.841   8.7390  237.924   1.8862  234.470   1.8636 3.454163 2.651502 
1 1 1    5    8    9 o  161.007   1.1427  259.393   3.6564  258.020   5.4802  260.496   4.9088  160.621   1.7059  161.392   1.5208 -0.7705383 2.285372 
1 1 1    5    8   10 o  490.405   2.4420  2405.86   23.951  2395.86   33.778  2415.97   33.967  489.380   3.4511  491.429   3.4560 -2.048584 4.884032 
1 1 1    5    8   11 o  406.107   2.4974  1641.09   19.125  1623.91   23.364  1675.96   33.293  402.928   2.8993  409.285   4.0672 -6.356750 4.994840 
1 1 1    5    8   12 o   52.867   1.6926   28.293   1.7620   25.660   2.6625   30.346   2.3503   50.650   2.6283   55.084   2.1334 -4.433067 3.385168 
1 1 1    5    8   13 o  522.719   2.5982  2733.22   27.162  2719.73   38.283  2746.89   38.544  521.420   3.6710  524.018   3.6778 -2.597473 5.196393 
1 1 1    5    8   14 o  230.613   1.6999  531.877   7.2611  531.953   13.012  531.842   8.7501  230.618   2.8211  230.607   1.8972 0.1171875E-01 3.399708 
1 1 1    5    8   15 o  358.924   2.2691  1287.26   15.411  1292.70   26.531  1284.48   18.933  359.481   3.6902  358.366   2.6416 1.114807 4.538237 
1 1 1    5    8   16 o  311.131   1.6894  967.170   10.506  939.206   14.559  997.561   15.177  306.443   2.3754  315.819   2.4028 -9.376099 3.378794 
1 1 1    5    8   17 o  233.151   1.5594  541.490   7.1414  532.450   9.2278  554.991   11.277  230.737   1.9996  235.565   2.3935 -4.828003 3.118886 
1 1 1    5    8   18 o  413.535   2.1315  1710.44   17.628  1720.82   25.112  1700.36   24.750  414.772   3.0272  412.299   3.0015 2.472839 4.262989 
1 1 1    5    8   19 o  474.302   2.4060  2250.11   22.822  2224.65   32.001  2276.46   32.555  471.573   3.3930  477.031   3.4123 -5.458282 4.812096 
1 1 1    5    8   20 o  589.113   3.1634  3472.53   36.897  3470.56   48.830  3475.15   56.330  588.946   4.1455  589.281   4.7795 -0.3342896 6.326859 
1 1 1    5    8   21 o  557.710   2.7910  3111.93   31.130  3092.31   43.809  3131.95   44.244  555.934   3.9401  559.485   3.9540 -3.551086 5.582019 
1 1 1    5    8   22 o  257.070   1.7000  661.780   8.6505  655.632   13.184  666.428   11.463  256.016   2.5748  258.125   2.2205 -2.108856 3.399995 
1 1 1    5    8   23 o  398.496   2.2607  1589.35   17.877  1592.42   23.853  1585.42   27.004  398.950   2.9894  398.042   3.3921 0.9082336 4.521353 
1 1 1    5    8   24 o  288.997   2.1171  839.385   12.139  868.654   16.340  803.333   18.135  294.656   2.7727  283.338   3.2002 11.31851 4.234286 
1 1 1    5    8   25 o  160.424   1.5929  254.956   4.9408  267.047   8.1876  248.032   6.1961  163.380   2.5057  157.469   1.9674 5.910950 3.185786 
1 1 1    5    8   26 o   50.945   3.0200   26.519   2.9876   23.517   4.6742   28.593   3.8847   48.448   4.8240   53.443   3.6345 -4.994926 6.039909 
1 1 1    5    8   27 o  146.445   1.8415  215.437   5.3367  208.619   8.0906  220.689   7.1005  144.378   2.8019  148.512   2.3905 -4.134033 3.683091 
1 1 1    5    8   28 o   37.877   3.6398   14.334   2.7514   15.685   4.0247   13.149   3.7699   39.548   5.0884   36.207   5.2059 3.340267 7.279647 
1 1 1    5    8   29 o  108.564   1.5925  117.783   3.4545  121.316   5.0213  114.608   4.7599  110.107   2.2802  107.021   2.2238 3.085732 3.185073 
1 1 1    5    8   30 o   84.352   1.8129   71.031   3.0542   75.471   4.4571   67.100   4.1935   86.830   2.5666   81.873   2.5609 4.956688 3.625721 
1 1 1    5    8   31 o   72.547   2.1434   52.278   3.0937   56.897   4.6756   48.682   4.1262   75.371   3.1017   69.723   2.9590 5.648140 4.286749 
1 1 1    5    8   32 o  107.614   1.6322  115.847   3.5110  118.260   5.0670  113.619   4.8694  108.690   2.3309  106.538   2.2853 2.152054 3.264321 
1 1 1    5    8   33 o   85.474   1.9943   73.450   3.3922   76.520   4.6334   69.905   4.9800   87.414   2.6503   83.534   2.9808 3.879562 3.988636 
1 1 1    5    8   34 o   79.718   2.1219   62.498   3.3287   57.557   4.2755   70.102   5.3042   75.800   2.8202   83.635   3.1710 -7.834976 4.243714 
1 1 1    5    8   35 o   74.746   2.1713   56.065   3.2393   54.929   4.7066   57.086   4.4651   74.020   3.1793   75.472   2.9581 -1.452408 4.342608 
1 1 1    5    8   36 o  130.516   1.7641  167.985   4.5174  183.884   7.2486  157.889   5.7764  135.470   2.6753  125.562   2.3002 9.907913 3.528244 
1 1 1    5    8   37 o  116.475   1.8645  135.608   4.2673  137.904   6.7172  134.054   5.5255  117.276   2.8639  115.674   2.3884 1.601753 3.729089 
1 1 1    5    8   38 o   58.893   2.8441   35.072   3.3279   32.635   4.8858   37.181   4.5454   56.951   4.2894   60.834   3.7359 -3.882782 5.688244 
1 1 1    5    8   39 o   86.707   2.1782   75.572   3.7619   74.176   5.5484   76.760   5.1179   85.949   3.2277   87.465   2.9257 -1.515869 4.356357 
1 1 1    5    8   40 f   19.067   5.4282   1.7335   3.1781   2.5742   4.6412   0.9913   4.3608   20.164   7.9081   17.970   7.4381 2.194010 10.85646 
1 1 1    5    8   41 f  114.662   1.9979  131.926   4.5678  131.101   6.2140  132.895   6.7372  114.289   2.7186  115.035   2.9283 -0.7452393 3.995702 
1 1 1    5    8   42 o   54.458   3.2125   29.755   3.4694   35.728   5.1437   24.769   4.6993   59.461   4.3252   49.455   4.7510 10.00593 6.424972 
1 1 1    5    8   43 o   87.327   2.5147   76.416   4.3620   81.577   6.6439   72.506   5.7828   89.867   3.6965   84.786   3.4102 5.080353 5.029306 
1 1 1    5    8   44 o   56.374   3.0124   32.490   3.3756   29.759   4.9061   34.944   4.6518   54.051   4.5384   58.698   3.9625 -4.647541 6.024784 
1 1 1    5    8   45 o   29.931   5.9939   9.9389   3.7531   9.3585   5.3036   10.521   5.3118   29.108   8.5520   30.754   8.4007 -1.646751 11.98787 
1 1 1    5    8   46 o   21.031   5.5987   3.8495   3.2711   1.8915   5.0884   5.2284   4.2704   19.483   8.0478   22.578   7.7856 -3.095123 11.19738 
1 1 1    5    8   47 o   25.307   5.7774   7.0265   3.2942   7.7763   5.0735   6.4800   4.3315   26.328   8.4861   24.286   7.8423 2.042677 11.55483 
1 1 1    5    8   48 o   41.562   4.1401   18.399   3.3900   17.797   5.2025   18.843   4.4691   40.744   6.3843   42.380   5.2727 -1.635525 8.280144 
1 1 1    5    8   49 o   21.550   5.8268   4.2972   3.5767   2.4540   5.0244   6.1909   5.0927   19.411   8.0052   23.690   8.4689 -4.279390 11.65355 
1 1 1    5    8   50 o   22.418   6.1086   5.0402   3.9985   6.8954   5.1367   2.1874   6.3697   24.381   8.5261   20.456   8.7502 3.924891 12.21723 
1 1 1    5    8   51 o   24.997   7.2219   6.8923   5.5701   5.3403   7.0493   9.4720   9.0881   23.012   9.4848   26.982   10.893 -3.970455 14.44374 
1 1 1    5    8   52 o   16.332   5.4615  -7.1935   5.2569   0.6857   6.4690 -22.5129   9.0202   18.829   8.4042   13.834   6.9773 4.995049 10.92303 
1 1 1    5    8   53 o   16.329   7.9716  -9.6524   8.5680  -9.6524   8.5680  ?   ?    16.329   7.9716  ?   ?       ?      ? 
1 1 1    5    9    0 o  114.362   1.3272  130.699   3.0269  128.036   4.1252  133.804   4.4553  113.104   1.8247  115.620   1.9279 0.000000 0.000000 
1 1 1    5    9    1 o  249.158   1.4785  620.922   7.2687  621.002   11.238  620.864   9.5307  249.167   2.2551  249.148   1.9127 0.1872253E-01 2.956979 
1 1 1    5    9    2 o  247.947   1.4725  614.666   7.2033  616.394   11.149  613.428   9.4373  248.241   2.2457  247.652   1.9054 0.5892181 2.945081 
1 1 1    5    9    3 o  230.625   1.2841  531.934   5.9227  535.287   8.4237  528.656   8.3290  231.344   1.8206  229.906   1.8114 1.437195 2.568227 
1 1 1    5    9    4 o  419.241   2.2761  1755.64   18.889  1778.44   28.941  1738.71   24.932  421.594   3.4323  416.888   2.9902 4.706299 4.552124 
1 1 1    5    9    5 o  247.771   1.5760  614.110   6.7273  613.927   13.561  614.169   7.7478  247.732   2.7370  247.810   1.5633 -0.7806396E-01 3.151994 
1 1 1    5    9    6 o  498.296   2.8592  2480.15   24.584  2493.93   49.509  2475.64   28.322  499.122   4.9596  497.469   2.8466 1.653412 5.718461 
1 1 1    5    9    7 o  375.104   2.0791  1405.09   15.359  1421.36   23.968  1393.76   20.007  376.932   3.1793  373.276   2.6800 3.655823 4.158153 
1 1 1    5    9    8 o  231.674   1.3090  536.794   6.0650  536.076   8.5649  537.515   8.5896  231.519   1.8497  231.829   1.8526 -0.3103943 2.617925 
1 1 1    5    9    9 o  618.685   3.2787  3819.70   40.025  3766.43   52.309  3894.95   62.169  613.529   4.2629  623.841   4.9828 -10.31152 6.557477 
1 1 1    5    9   10 o  314.331   1.8869  988.061   11.861  976.626   16.616  999.942   16.937  312.477   2.6587  316.185   2.6783 -3.707642 3.773898 
1 1 1    5    9   11 o  256.076   1.5254  653.973   7.7337  643.118   10.197  668.676   11.867  253.583   2.0105  258.569   2.2947 -4.985489 3.050868 
1 1 1    5    9   12 o  612.511   3.2555  3763.39   39.618  3664.63   59.110  3843.94   53.384  605.175   4.8837  619.847   4.3062 -14.67120 6.511080 
1 1 1    5    9   13 o  191.455   1.3121  365.211   4.9582  374.886   7.7044  358.371   6.4779  193.610   1.9897  189.300   1.7110 4.310028 2.624185 
1 1 1    5    9   14 o  344.729   1.9593  1188.94   13.387  1191.11   17.787  1186.10   20.331  345.097   2.5771  344.362   2.9519 0.7345276 3.918590 
1 1 1    5    9   15 o  684.896   4.1196  4691.56   53.106  4704.21   92.371  4685.32   64.905  685.488   6.7376  684.304   4.7424 1.184204 8.239255 
1 1 1    5    9   16 o  623.093   3.0742  3884.31   38.311  3888.89   54.274  3879.75   54.086  623.459   4.3526  622.726   4.3426 0.7322998 6.148485 
1 1 1    5    9   17 o  176.508   1.2834  311.606   4.5302  308.559   6.4291  314.611   6.3846  175.650   1.8301  177.365   1.7998 -1.714630 2.566829 
1 1 1    5    9   18 o  479.146   2.9846  2298.86   26.967  2302.40   33.044  2291.81   46.663  479.743   3.4439  478.549   4.8755 1.194305 5.969172 
1 1 1    5    9   19 o  366.843   1.9501  1345.86   14.305  1356.45   20.467  1335.74   20.001  368.254   2.7789  365.432   2.7366 2.821747 3.900166 
1 1 1    5    9   20 o  472.748   2.4089  2235.26   22.770  2258.28   32.618  2213.39   31.802  475.119   3.4326  470.376   3.3805 4.742920 4.817725 
1 1 1    5    9   21 o  380.001   2.0156  1443.99   15.314  1462.37   21.975  1426.64   21.354  382.349   2.8737  377.652   2.8272 4.697144 4.031291 
1 1 1    5    9   22 o  155.436   1.4181  241.655   4.4085  243.374   6.2376  239.938   6.2315  155.989   1.9994  154.884   2.0117 1.105270 2.836249 
1 1 1    5    9   23 o  140.403   1.5435  197.072   4.3164  195.920   5.8377  198.460   6.4111  139.953   2.0856  140.854   2.2758 -0.9009094 3.086920 
1 1 1    5    9   24 f  146.494   1.5383  214.939   4.4984  219.698   6.2156  209.704   6.5187  148.201   2.0970  144.787   2.2511 3.413315 3.076552 
1 1 1    5    9   25 o  202.033   1.6114  407.050   6.3392  413.884   10.247  402.814   8.0684  203.394   2.5190  200.672   2.0103 2.721649 3.222854 
1 1 1    5    9   26 o   94.709   1.7180   89.799   3.2521   87.827   4.6494   91.687   4.5506   93.690   2.4813   95.729   2.3768 -2.039330 3.435995 
1 1 1    5    9   27 o  239.776   1.6475  575.295   7.8155  575.034   11.963  575.490   10.323  239.719   2.4952  239.834   2.1521 -0.1154633 3.295099 
1 1 1    5    9   28 o   42.063   3.6702   18.255   2.9995   21.117   4.0218   14.667   4.5026   45.903   4.3808   38.222   5.8900 7.680477 7.340490 
1 1 1    5    9   29 o  126.593   1.4808  160.303   3.7456  161.510   5.4284  159.205   5.1748  127.046   2.1364  126.139   2.0512 0.9069290 2.961676 
1 1 1    5    9   30 o  280.084   1.8139  785.245   10.019  785.492   15.521  785.069   13.119  280.098   2.7706  280.071   2.3420 0.2746582E-01 3.627850 
1 1 1    5    9   31 o  237.162   1.6773  564.500   7.8742  552.063   11.955  574.028   10.465  234.831   2.5455  239.492   2.1847 -4.660599 3.354501 
1 1 1    5    9   32 o  149.635   1.4656  223.689   4.3782  230.579   6.4238  217.712   5.9831  151.781   2.1162  147.490   2.0283 4.290298 2.931239 
1 1 1    5    9   33 o  185.814   1.7503  343.890   6.2712  339.019   7.8574  352.438   10.409  184.040   2.1347  187.588   2.7743 -3.547882 3.500554 
1 1 1    5    9   34 o  163.217   1.5058  266.618   4.9069  267.650   7.1618  265.704   6.7366  163.510   2.1900  162.924   2.0674 0.5858459 3.011697 
1 1 1    5    9   35 o  115.567   1.9474  133.865   4.4994  131.212   6.4059  136.447   6.3211  114.433   2.7990  116.701   2.7083 -2.267937 3.894724 
1 1 1    5    9   36 o   67.305   2.7876   47.654   3.5634   36.899   5.5955   54.992   4.6219   60.558   4.6199   74.053   3.1207 -13.49430 5.575153 
1 1 1    5    9   37 o  121.173   1.9927  147.253   4.8277  142.981   6.8285  151.523   6.8262  119.410   2.8593  122.935   2.7763 -3.524895 3.985413 
1 1 1    5    9   38 o   49.696   3.3684   25.398   3.2643   19.359   4.6899   31.073   4.5463   43.798   5.3539   55.594   4.0889 -11.79575 6.736727 
1 1 1    5    9   39 o   81.219   2.6324   66.393   4.2737   64.590   6.0834   68.150   6.0051   80.120   3.7965   82.318   3.6475 -2.198204 5.264722 
1 1 1    5    9   40 o   61.436   2.8032   37.895   3.4389   40.549   5.0258   35.559   4.7157   63.452   3.9603   59.419   3.9682 4.033123 5.606321 
1 1 1    5    9   41 o   39.595   4.6295   16.250   3.5540   13.662   4.9273   19.056   5.1310   35.920   7.1116   43.270   5.9290 -7.350330 9.258982 
1 1 1    5    9   42 o   31.814   5.5528   10.657   3.5422   8.0404   4.7521   13.929   5.3137   27.556   8.0949   36.072   7.6031 -8.516357 11.10563 
1 1 1    5    9   43 o   48.799   3.4914   24.584   3.3613   20.860   4.8841   27.934   4.6330   45.151   5.4086   52.448   4.4168 -7.296238 6.982889 
1 1 1    5    9   44 o   16.420   5.0305  -1.5977   3.1919   2.2740   4.8139  -4.6355   4.2641   19.777   7.9512   13.063   6.1646 6.714084 10.06103 
1 1 1    5    9   45 o   43.607   3.7458   19.656   3.2530   19.016   4.7759   20.210   4.4431   42.874   5.5697   44.341   5.0101 -1.467182 7.491535 
1 1 1    5    9   46 o   18.018   5.2713   0.0903   3.4658   4.2150   4.6205  -5.2156   5.2405   21.524   8.0191   14.512   6.8440 7.012361 10.54261 
1 1 1    5    9   47 o   36.709   4.8276   14.206   3.4268   19.119   5.3685   10.829   4.4516   42.373   6.3348   31.045   7.2866 11.32777 9.655293 
1 1 1    5    9   48 o   53.652   3.6205   30.080   3.8770   32.573   5.6912   27.922   5.2960   55.723   5.1066   51.580   5.1338 4.143623 7.241101 
1 1 1    5    9   49 o   21.458   5.7452   3.0624   4.0617  -5.0505   6.3772   8.5996   5.2686   16.060   7.5671   26.857   8.6467 -10.79708 11.49030 
1 1 1    5    9   50 f   20.563   6.0296   3.1407   4.0183   3.2858   5.1716   2.9197   6.3832   20.152   8.1842   20.974   8.8567 -0.8212814 12.05912 
1 1 1    5    9   51 o   23.141   6.9231   4.9542   5.2911   4.2363   6.4991   6.3653   9.1117   21.663   9.0305   24.620   10.496 -2.956154 13.84629 
1 1 1    5    9   52 o   20.780   6.5545   1.8922   5.3528   1.3989   6.6806   2.7767   8.9461   19.489   8.6316   22.071   9.8662 -2.582035 13.10902 
1 1 1    5    9   53 o   22.341   6.9368   2.9081   6.2389  -2.9665   8.7111   9.0948   8.9395   18.837   8.8665   25.845   10.671 -7.007326 13.87361 
1 1 1    5   10    0 o  237.764   1.8604  565.420   8.8427  575.853   12.658  555.474   12.359  239.906   2.6388  235.622   2.6233 0.000000 0.000000 
1 1 1    5   10    1 o  298.302   1.7013  890.168   10.025  889.579   15.435  890.598   13.184  298.211   2.5880  298.394   2.2092 -0.1836548 3.402669 
1 1 1    5   10    2 o  433.616   2.1672  1880.98   18.794  1872.27   26.453  1889.86   26.706  432.602   3.0574  434.629   3.0722 -2.027435 4.334332 
1 1 1    5   10    3 o  339.721   1.7463  1154.05   11.862  1171.13   17.002  1137.84   16.559  342.169   2.4844  337.272   2.4548 4.896973 3.492631 
1 1 1    5   10    4 o  273.848   1.7421  746.364   8.6080  758.848   16.210  741.461   10.159  275.420   2.9427  272.277   1.8655 3.142639 3.484199 
1 1 1    5   10    5 o  408.460   2.3907  1659.19   16.739  1688.58   34.143  1649.90   19.206  410.777   4.1559  406.142   2.3644 4.634308 4.781374 
1 1 1    5   10    6 o  190.259   1.3694  361.823   4.3835  362.434   9.1504  361.640   4.9938  190.356   2.4035  190.162   1.3130 0.1937103 2.738780 
1 1 1    5   10    7 o  312.401   1.9435  993.146   11.095  934.075   20.042  1019.25   13.323  305.569   3.2795  319.233   2.0868 -13.66382 3.887078 
1 1 1    5   10    8 o  491.978   2.6530  2413.94   25.660  2462.23   40.353  2381.15   33.248  496.076   4.0672  487.879   3.4074 8.196655 5.305912 
1 1 1    5   10    9 o  127.027   1.0651  161.344   2.6865  161.161   3.5891  161.577   4.0513  126.945   1.4136  127.108   1.5936 -0.1629410 2.130260 
1 1 1    5   10   10 o  301.819   1.7291  906.198   10.291  882.969   13.395  939.661   16.077  297.127   2.2541  306.510   2.6227 -9.382751 3.458217 
1 1 1    5   10   11 o  533.086   2.8502  2840.52   30.064  2826.10   39.676  2859.95   46.071  531.515   3.7323  534.656   4.3085 -3.141296 5.700323 
1 1 1    5   10   12 o  204.277   1.3483  415.844   5.4292  425.927   8.4715  408.816   7.0726  206.369   2.0525  202.184   1.7490 4.184845 2.696660 
1 1 1    5   10   13 o  135.137   1.1222  182.550   3.0313  184.954   4.3710  180.323   4.2074  135.993   1.6071  134.280   1.5666 1.713135 2.244344 
1 1 1    5   10   14 o  310.236   1.9202  962.593   11.914  959.034   16.739  966.247   16.960  309.655   2.7028  310.817   2.7283 -1.161652 3.840425 
1 1 1    5   10   15 o  326.683   1.8734  1066.33   12.107  1074.62   18.575  1060.21   15.965  327.781   2.8334  325.584   2.4517 2.196655 3.746832 
1 1 1    5   10   16 o   91.775   1.9448   85.877   3.0198   81.184   6.1613   87.361   3.4645   90.088   3.4196   93.463   1.8534 -3.375275 3.889593 
1 1 1    5   10   17 o   65.918   1.8425   43.520   2.4248   46.336   3.4209   40.677   3.4377   68.064   2.5130   63.772   2.6953 4.292114 3.685073 
1 1 1    5   10   18 o  123.925   1.6101  151.899   3.8377  147.608   4.7764  159.714   6.4460  121.486   1.9658  126.364   2.5506 -4.877884 3.220216 
1 1 1    5   10   19 f  354.641   1.9014  1257.86   13.484  1265.60   19.271  1250.44   18.874  355.709   2.7088  353.573   2.6690 2.135651 3.802783 
1 1 1    5   10   20 o  332.886   1.8225  1108.07   12.129  1119.97   17.422  1096.87   16.897  334.620   2.6032  331.152   2.5512 3.467468 3.644927 
1 1 1    5   10   21 o  364.962   2.3681  1333.52   16.365  1329.80   28.085  1335.44   20.136  364.548   3.8520  365.377   2.7555 -0.8282166 4.736151 
1 1 1    5   10   22 o  219.021   1.5802  478.569   6.8769  469.206   9.1732  490.584   10.391  216.584   2.1177  221.457   2.3460 -4.872787 3.160463 
1 1 1    5   10   23 o  543.935   2.7395  2961.40   29.802  2944.45   42.019  2978.55   42.275  542.369   3.8736  545.501   3.8749 -3.131653 5.479040 
1 1 1    5   10   24 o  116.824   1.6282  136.829   3.7791  139.293   5.0865  133.793   5.6461  118.004   2.1553  115.645   2.4411 2.358360 3.256418 
1 1 1    5   10   25 o  158.638   1.5350  251.046   4.8019  255.923   7.4742  247.618   6.2661  159.941   2.3365  157.334   1.9913 2.607132 3.069992 
1 1 1    5   10   26 o  173.439   1.6582  302.032   5.7143  290.795   8.4929  311.327   7.7241  170.475   2.4910  176.403   2.1893 -5.928024 3.316333 
1 1 1    5   10   27 o  145.637   1.5322  210.989   4.4096  219.871   6.8435  204.684   5.7662  148.237   2.3083  143.036   2.0157 5.201172 3.064479 
1 1 1    5   10   28 o   56.760   2.6565   31.901   2.9970   28.926   3.9794   35.801   4.5558   53.738   3.7026   59.781   3.8103 -6.043312 5.312991 
1 1 1    5   10   29 o   70.377   2.0932   49.303   2.9375   53.781   4.3587   45.576   3.9760   73.287   2.9737   67.467   2.9467 5.820869 4.186362 
1 1 1    5   10   30 o  184.555   1.7676  339.351   6.0829  345.340   10.812  336.578   7.3578  185.709   2.9111  183.402   2.0059 2.306488 3.535282 
1 1 1    5   10   31 o   24.838   4.8930   6.2098   2.6388   9.0424   3.8142   3.6094   3.6546   29.375   6.6467   20.300   7.1825 9.074644 9.786032 
1 1 1    5   10   32 o  191.341   1.4768  365.878   5.6411  375.196   8.2725  357.780   7.7123  193.611   2.1364  189.071   2.0395 4.539307 2.953603 
1 1 1    5   10   33 o   40.159   3.6274   16.595   2.8416   12.953   4.1409   19.837   3.9067   35.868   5.7724   44.451   4.3944 -8.582890 7.254782 
1 1 1    5   10   34 o   92.579   1.8753   86.078   3.4575   83.108   5.0783   88.645   4.7206   91.078   2.7879   94.080   2.5088 -3.002029 3.750553 
1 1 1    5   10   35 o   49.776   3.6322   25.444   3.5064   18.361   4.9590   32.526   4.9586   42.661   5.8120   56.890   4.3581 -14.22902 7.264470 
1 1 1    5   10   36 o   92.525   1.9752   86.094   3.6386   82.286   5.3336   89.409   4.9765   90.593   2.9437   94.457   2.6343 -3.864304 3.950335 
1 1 1    5   10   37 o   92.537   2.1151   85.302   3.8367   88.839   6.1162   83.007   4.9266   94.082   3.2505   90.992   2.7072 3.089325 4.230160 
1 1 1    5   10   38 o  117.171   1.9731  137.924   4.5954  140.428   6.1978  134.867   6.8485  118.372   2.6179  115.970   2.9527 2.402054 3.946136 
1 1 1    5   10   39 o  103.025   2.0802  106.333   4.2066  107.631   6.6364  105.461   5.4388  103.513   3.2056  102.536   2.6521 0.9762497 4.160493 
1 1 1    5   10   40 o   88.152   2.1381   78.239   3.7597   74.242   5.4212   81.943   5.2187   85.961   3.1533   90.343   2.8883 -4.382912 4.276155 
1 1 1    5   10   41 o   97.121   2.0060   94.492   3.8754   96.841   5.8208   92.622   5.1939   98.184   2.9642   96.058   2.7035 2.125946 4.011931 
1 1 1    5   10   42 o   61.757   2.8226   38.484   3.4847   39.759   5.0215   37.300   4.8398   62.741   4.0017   60.773   3.9818 1.967979 5.645261 
1 1 1    5   10   43 o   58.797   2.7911   35.024   3.2806   34.887   4.5668   35.171   4.7159   58.689   3.8906   58.905   4.0029 -0.2159500 5.582140 
1 1 1    5   10   44 o   62.514   3.1974   41.417   3.7734   34.492   6.1557   45.585   4.7758   57.929   5.3131   67.099   3.5588 -9.169785 6.394860 
1 1 1    5   10   45 o   49.553   3.3393   25.378   3.2849   22.508   4.7290   28.055   4.5664   46.731   5.0597   52.375   4.3594 -5.643265 6.678687 
1 1 1    5   10   46 o   19.970   5.7308   2.2057   3.6452   3.9430   5.1027   0.3952   5.2091   21.659   8.3333   18.282   7.8693 3.377468 11.46162 
1 1 1    5   10   47 o   47.577   3.6979   23.806   3.4473   22.499   5.3489   24.734   4.5086   46.232   5.7849   48.923   4.6078 -2.690952 7.395761 
1 1 1    5   10   48 o   22.260   5.8086   4.6966   3.5690   1.9661   5.1205   7.2764   4.9772   19.217   8.0136   25.303   8.4108 -6.086233 11.61715 
1 1 1    5   10   49 o   18.836   5.6986   0.8497   3.9943   3.6934   5.2896  -2.9232   6.0929   20.904   8.3636   16.768   7.7424 4.135494 11.39713 
1 1 1    5   10   50 o   19.490   5.8685   1.0925   4.0593  -1.7926   5.2762   5.2771   6.3544   16.050   7.3258   22.931   9.1700 -6.880768 11.73695 
1 1 1    5   10   51 f   22.202   6.7555   3.0255   5.1342   0.4167   6.2631   8.3705   8.9649   18.501   8.2630   25.904   10.690 -7.403042 13.51098 
1 1 1    5   10   52 o   21.453   6.9153   0.0168   6.5197   6.7996   10.077  -4.8670   8.5506   24.846   10.823   18.059   8.6112 6.787315 13.83055 
1 1 1    5   10   53 o   29.740   7.1423   11.006   6.4302   25.099   9.2230  -2.3224   8.9696   40.349   11.091   19.130   9.0022 21.21925 14.28453 
1 1 1    5   11    0 o  212.709   1.7279  452.674   7.3484  451.272   10.345  454.101   10.440  212.377   2.4363  213.041   2.4509 0.000000 0.000000 
1 1 1    5   11    1 o  376.631   2.0775  1417.06   15.439  1430.89   23.928  1407.20   20.207  378.192   3.1635  375.070   2.6938 3.121918 4.155011 
1 1 1    5   11    2 o  159.903   1.2757  255.700   4.0793  254.255   5.7184  257.196   5.8209  159.443   1.7932  160.363   1.8149 -0.9192810 2.551393 
1 1 1    5   11    3 f  450.998   2.4384  2035.03   21.757  2035.54   28.737  2034.35   33.304  451.080   3.1853  450.917   3.6929 0.1629639 4.876854 
1 1 1    5   11    4 o  396.625   2.0683  1571.83   15.910  1580.90   25.920  1566.35   20.153  397.527   3.2601  395.723   2.5463 1.803436 4.136683 
1 1 1    5   11    5 f  230.605   1.3379  528.670   5.9795  544.588   9.8135  519.270   7.5410  233.346   2.1028  227.864   1.6547 5.481873 2.675776 
1 1 1    5   11    6 o  295.489   2.5264  875.679   10.658  870.410   27.488  876.611   11.562  294.921   4.6602  296.058   1.9527 -1.136414 5.052772 
1 1 1    5   11    7 f  245.783   1.8155  603.640   8.7537  607.148   13.814  601.287   11.316  246.374   2.8034  245.191   2.3075 1.182449 3.630963 
1 1 1    5   11    8 o  255.899   1.7007  654.533   8.6997  667.487   12.547  642.539   12.073  258.336   2.4284  253.463   2.3816 4.872925 3.401403 
1 1 1    5   11    9 o  360.803   2.4420  1295.76   17.199  1273.30   21.952  1331.45   27.677  356.788   3.0763  364.819   3.7932 -8.030853 4.883914 
1 1 1    5   11   10 o   70.059   1.0949   49.063   1.5291   43.823   2.1290   54.647   2.1976   66.197   1.6081   73.922   1.4865 -7.724792 2.189851 
1 1 1    5   11   11 o   75.791   1.2728   58.055   1.8544   55.183   3.0410   59.755   2.3397   74.282   2.0470   77.299   1.5134 -3.017677 2.545676 
1 1 1    5   11   12 o  471.988   2.3728  2228.21   22.397  2240.32   31.874  2216.40   31.479  473.255   3.3676  470.722   3.3437 2.532562 4.745614 
1 1 1    5   11   13 o  204.574   1.5850  416.266   6.3589  407.277   8.1803  429.992   10.108  201.801   2.0268  207.347   2.4375 -5.546432 3.170072 
1 1 1    5   11   14 o  845.559   4.4475  7143.77   74.274  7238.49  114.796  7075.56   97.410  850.308   6.7502  840.811   5.7926 9.497437 8.894954 
1 1 1    5   11   15 o  153.468   1.2750  234.132   3.8936  222.480   5.2015  248.979   5.8718  149.152   1.7437  157.784   1.8607 -8.631836 2.550062 
1 1 1    5   11   16 o  269.618   1.5402  726.774   8.3027  736.576   11.929  717.562   11.563  271.380   2.1978  267.855   2.1585 3.524963 3.080495 
1 1 1    5   11   17 o  314.147   1.7265  987.017   10.847  976.299   15.279  997.909   15.402  312.427   2.4452  315.867   2.4381 -3.439056 3.453007 
1 1 1    5   11   18 o  243.520   1.4883  593.202   7.2468  588.458   10.342  597.778   10.157  242.563   2.1318  244.477   2.0774 -1.914307 2.976609 
1 1 1    5   11   19 o  149.314   1.6306  223.754   4.8383  230.578   6.5433  215.521   7.1868  151.836   2.1547  146.792   2.4479 5.044479 3.261168 
1 1 1    5   11   20 o  258.431   1.5682  667.972   8.1045  669.273   11.552  666.710   11.373  258.678   2.2329  258.183   2.2026 0.4951172 3.136391 
1 1 1    5   11   21 o  274.306   1.8480  752.822   10.136  745.672   14.449  759.749   14.223  273.022   2.6462  275.589   2.5804 -2.567566 3.696057 
1 1 1    5   11   22 o  156.764   1.4248  245.502   4.4617  251.798   6.5011  239.896   6.1344  158.661   2.0487  154.867   1.9805 3.793869 2.849546 
1 1 1    5   11   23 o  247.183   1.6620  611.242   8.1582  611.424   10.908  611.011   12.290  247.230   2.2060  247.136   2.4866 0.9407043E-01 3.324071 
1 1 1    5   11   24 f   46.435   3.2978   21.814   3.0304   18.743   4.3739   24.649   4.2026   43.253   5.0561   49.616   4.2351 -6.362556 6.595524 
1 1 1    5   11   25 o  194.867   1.4434  379.896   5.6243  378.516   8.0306  381.224   7.8795  194.519   2.0642  195.215   2.0182 -0.6961975 2.886868 
1 1 1    5   11   26 f  152.092   1.4211  231.181   4.3154  235.283   6.3150  227.588   5.9108  153.355   2.0589  150.830   1.9594 2.525421 2.842290 
1 1 1    5   11   27 o  192.724   1.5242  373.100   5.8259  359.236   8.7348  384.210   7.8191  189.479   2.3049  195.969   1.9950 -6.490005 3.048397 
1 1 1    5   11   28 f  147.477   1.5168  217.599   4.4697  216.979   6.1831  218.277   6.4687  147.259   2.0994  147.695   2.1899 -0.4359589 3.033651 
1 1 1    5   11   29 o  138.761   1.6284  193.157   4.4648  195.730   5.8968  189.699   6.8350  139.856   2.1082  137.666   2.4824 2.190063 3.256821 
1 1 1    5   11   30 f   92.778   1.8458   86.178   3.3701   86.146   5.2569   86.200   4.3912   92.754   2.8338   92.802   2.3659 -0.4766846E-01 3.691558 
1 1 1    5   11   31 o   86.699   1.8227   75.244   3.1506   75.498   4.6473   75.028   4.2859   86.830   2.6761   86.567   2.4755 0.2621307 3.645477 
1 1 1    5   11   32 o  122.006   1.9245  149.037   4.6853  148.511   6.4075  149.641   6.8684  121.780   2.6308  122.231   2.8096 -0.4505692 3.849007 
1 1 1    5   11   33 o   96.045   1.9935   91.552   3.6691   95.357   6.2011   89.501   4.5514   97.545   3.1786   94.546   2.4070 2.998711 3.987087 
1 1 1    5   11   34 o   76.395   2.3239   59.316   3.4527   54.858   5.4540   62.298   4.4603   73.940   3.6881   78.850   2.8283 -4.910423 4.647753 
1 1 1    5   11   35 o   53.209   3.0833   28.444   3.2758   28.209   4.4969   28.709   4.7814   52.983   4.2438   53.436   4.4739 -0.4533768 6.166503 
1 1 1    5   11   36 o  183.597   1.8828  337.828   6.9044  338.037   10.025  337.639   9.5225  183.640   2.7296  183.553   2.5939 0.8715820E-01 3.765553 
1 1 1    5   11   37 o   82.419   2.4429   68.637   4.0008   61.327   5.7594   75.454   5.5618   78.128   3.6859   86.710   3.2071 -8.582069 4.885844 
1 1 1    5   11   38 f  114.132   1.9624  131.471   4.3882  135.115   5.7065  126.198   6.8642  116.114   2.4573  112.150   3.0603 3.963493 3.924767 
1 1 1    5   11   39 o   82.013   2.1998   67.584   3.6054   66.238   5.1685   68.859   5.0318   81.209   3.1822   82.817   3.0379 -1.607178 4.399506 
1 1 1    5   11   40 o   98.329   2.0785   96.705   4.0789   90.934   5.5548  103.458   6.0088   95.161   2.9186  101.497   2.9601 -6.336098 4.156987 
1 1 1    5   11   41 o  114.642   1.9459  131.866   4.4502  130.626   6.0675  133.310   6.5470  114.074   2.6594  115.210   2.8413 -1.135292 3.891742 
1 1 1    5   11   42 o   83.506   2.2305   70.510   3.7081   64.170   5.3202   76.500   5.1710   79.806   3.3332   87.205   2.9649 -7.398643 4.461023 
1 1 1    5   11   43 o   52.534   3.3913   28.722   3.4733   25.047   5.3293   31.436   4.5794   49.415   5.3924   55.653   4.1143 -6.237255 6.782697 
1 1 1    5   11   44 o   44.922   3.9050   20.792   3.4922   18.216   4.8390   23.592   5.0448   41.960   5.7663   47.885   5.2676 -5.925297 7.810082 
1 1 1    5   11   45 o   32.416   4.8865   11.615   3.0754   9.9663   4.4073   13.179   4.2934   29.936   7.3949   34.896   6.3897 -4.959877 9.773078 
1 1 1    5   11   46 o   29.827   4.9253   11.354   3.5219  -0.4190   6.0634   17.347   4.3265   18.854   8.3019   40.800   5.3022 -21.94581 9.850642 
1 1 1    5   11   47 f   26.760   5.3539   8.3423   3.2611   3.6349   5.1072   11.583   4.2375   21.172   8.2972   32.348   6.7685 -11.17664 10.70777 
1 1 1    5   11   48 o   25.830   6.0001   7.6268   3.6675   5.4740   5.2026   9.7534   5.1708   22.986   8.5201   28.675   8.4505 -5.689230 12.00011 
1 1 1    5   11   49 o   23.574   6.1570   5.9807   3.9460   7.7496   5.2349   3.6528   6.0052   25.660   8.6257   21.489   8.7882 4.170731 12.31405 
1 1 1    5   11   50 o   26.791   6.5559   8.9616   4.4239   11.776   6.1708   5.9852   6.3454   30.115   9.3088   23.466   9.2340 6.648857 13.11179 
1 1 1    5   11   51 o   23.183   6.7101   5.8458   4.9055   6.9303   5.9596   3.5671   8.6383   23.894   9.0590   22.472   9.9014 1.421511 13.42028 
1 1 1    5   11   52 o   19.494   6.1173   0.8877   5.0163   4.5179   6.1335  -6.4457   8.7176   21.393   8.8360   17.595   8.4622 3.797848 12.23451 
1 1 1    5   11   53 o   27.291   7.6149   12.130   6.1342   13.064   8.7612   11.233   8.5915   28.016   10.890   26.566   10.647 1.449217 15.22975 
1 1 1    5   12    0 o  273.347   2.0743  747.456   11.336  753.978   16.176  741.162   15.890  274.518   2.9471  272.176   2.9199 0.000000 0.000000 
1 1 1    5   12    1 o  581.228   3.0957  3377.24   35.541  3401.42   54.832  3359.72   46.674  582.990   4.7027  579.466   4.0273 3.523987 6.191468 
1 1 1    5   12    2 o  104.539   0.9726  109.115   2.0317  113.302   2.9534  105.355   2.7992  106.440   1.3873  102.639   1.3636 3.800674 1.945296 
1 1 1    5   12    3 o  303.597   1.9383  924.206   11.177  929.225   13.813  914.687   19.023  304.806   2.2659  302.388   3.1455 2.417908 3.876633 
1 1 1    5   12    4 o  532.010   3.0389  2831.99   32.334  2810.33   45.643  2853.82   45.811  529.967   4.3062  534.053   4.2890 -4.085815 6.077735 
1 1 1    5   12    5 f  295.028   1.6779  868.365   9.7856  884.771   15.096  856.474   12.851  297.422   2.5378  292.634   2.1958 4.787537 3.355877 
1 1 1    5   12    6 o  445.966   2.7680  1981.74   23.206  2013.15   40.591  1966.50   28.284  448.547   4.5247  443.386   3.1896 5.160797 5.535906 
1 1 1    5   12    7 o  441.205   2.8811  1950.23   24.977  1932.81   39.071  1962.28   32.481  439.516   4.4448  442.893   3.6669 -3.377075 5.762178 
1 1 1    5   12    8 o  202.726   1.6373  413.665   6.5811  387.694   9.7917  435.063   8.8880  196.883   2.4867  208.569   2.1307 -11.68590 3.274675 
1 1 1    5   12    9 o  211.643   1.8739  447.497   7.9272  429.647   11.005  466.750   11.429  207.261   2.6548  216.025   2.6453 -8.764084 3.747718 
1 1 1    5   12   10 o   93.533   1.8056   88.361   3.2966   83.330   5.1867   91.770   4.2700   91.276   2.8412   95.791   2.2288 -4.515060 3.611123 
1 1 1    5   12   11 o  453.539   3.0062  2057.96   26.665  2057.56   42.404  2058.21   34.293  453.483   4.6754  453.596   3.7801 -0.1136780 6.012350 
1 1 1    5   12   12 o  388.007   1.9980  1505.23   15.501  1481.01   21.639  1530.76   22.217  384.802   2.8117  391.211   2.8395 -6.409058 3.996042 
1 1 1    5   12   13 o  259.867   1.8548  671.660   9.4192  658.247   12.039  692.826   15.124  256.546   2.3465  263.189   2.8731 -6.643097 3.709552 
1 1 1    5   12   14 o  495.208   2.6763  2454.84   26.270  2440.98   39.850  2465.50   34.936  493.958   4.0337  496.458   3.5185 -2.500305 5.352636 
1 1 1    5   12   15 o  328.397   1.7701  1077.70   11.616  1100.58   16.837  1056.92   16.047  331.719   2.5379  325.076   2.4681 6.643616 3.540123 
1 1 1    5   12   16 o   63.205   1.7985   40.053   2.2634   35.564   3.1898   44.606   3.2123   59.629   2.6747   66.781   2.4051 -7.152424 3.596978 
1 1 1    5   12   17 o  214.729   1.7662  462.114   6.9613  458.834   12.657  463.536   8.3353  214.173   2.9547  215.286   1.9359 -1.112518 3.532438 
1 1 1    5   12   18 o  425.272   2.1956  1808.92   18.672  1821.16   26.681  1797.18   26.139  426.681   3.1266  423.864   3.0834 2.816956 4.391243 
1 1 1    5   12   19 o  478.140   2.4342  2286.90   23.275  2301.22   33.242  2273.12   32.599  479.607   3.4655  476.673   3.4194 2.933899 4.868490 
1 1 1    5   12   20 o  186.871   1.8350  351.752   6.6855  360.776   8.6085  338.038   10.612  189.919   2.2664  183.823   2.8865 6.095566 3.669936 
1 1 1    5   12   21 o  246.781   1.5436  609.039   7.6148  613.294   10.963  605.074   10.585  247.613   2.2138  245.950   2.1518 1.662979 3.087248 
1 1 1    5   12   22 o  510.453   2.5863  2607.85   26.403  2607.66   37.428  2608.05   37.252  510.433   3.6663  510.474   3.6487 -0.4061890E-01 5.172551 
1 1 1    5   12   23 o  174.479   1.6010  304.493   5.5844  305.934   8.0229  303.139   7.7779  174.878   2.2938  174.079   2.2340 0.7990265 3.201953 
1 1 1    5   12   24 f   88.933   1.8435   79.038   3.2742   77.466   4.4928   80.818   4.7815   87.992   2.5529   89.874   2.6601 -1.881157 3.686958 
1 1 1    5   12   25 o  295.244   1.7076  872.300   10.081  865.125   14.353  879.287   14.164  294.044   2.4406  296.445   2.3889 -2.400543 3.415185 
1 1 1    5   12   26 o   41.219   3.1724   17.038   2.6035   16.908   3.8616   17.147   3.5252   41.070   4.7012   41.368   4.2608 -0.2977524 6.344734 
1 1 1    5   12   27 o  229.105   1.8903  526.095   8.0202  523.314   14.357  527.357   9.6697  228.628   3.1398  229.583   2.1059 -0.9544983 3.780620 
1 1 1    5   12   28 o  152.717   1.4269  233.265   4.3493  234.850   6.3683  231.880   5.9541  153.200   2.0784  152.234   1.9556 0.9663391 2.853795 
1 1 1    5   12   29 o  164.993   1.4251  271.802   4.6887  279.816   6.9439  265.086   6.3565  167.221   2.0763  162.766   1.9527 4.454559 2.850223 
1 1 1    5   12   30 o  152.406   1.4610  232.672   4.4486  226.029   6.3810  238.953   6.2052  150.284   2.1230  154.527   2.0078 -4.242981 2.922037 
1 1 1    5   12   31 o  142.458   1.5512  203.176   4.4157  204.083   6.1261  202.196   6.3706  142.792   2.1451  142.124   2.2412 0.6677094 3.102344 
1 1 1    5   12   32 o   76.300   2.3955   57.587   3.6115   63.136   5.6521   53.758   4.6950   79.357   3.5612   73.244   3.2050 6.112434 4.791032 
1 1 1    5   12   33 o   69.424   2.3756   48.686   3.2393   46.279   5.0142   50.410   4.2437   67.922   3.6911   70.927   2.9916 -3.005135 4.751216 
1 1 1    5   12   34 o  172.710   1.5195  298.693   5.2405  297.750   7.6217  299.539   7.2171  172.446   2.2099  172.975   2.0862 -0.5291748 3.039027 
1 1 1    5   12   35 o  105.907   2.2850  112.192   4.5667  111.576   5.5907  113.429   7.9167  105.523   2.6490  106.291   3.7240 -0.7683105 4.570094 
1 1 1    5   12   36 o   81.693   2.1494   66.768   3.5043   69.525   5.1626   64.413   4.7720   83.248   3.1007   80.139   2.9773 3.108727 4.298740 
1 1 1    5   12   37 o   36.915   4.8442   14.324   3.4256   12.778   5.2789   15.449   4.5023   34.736   7.7915   39.095   5.7581 -4.359089 9.688356 
1 1 1    5   12   38 o  122.622   1.8826  150.776   4.5424  150.978   7.0905  150.635   5.9158  122.659   2.8903  122.584   2.4130 0.7499695E-01 3.765132 
1 1 1    5   12   39 o  121.463   1.9685  146.014   4.7357  134.364   6.1958  162.383   7.3443  115.731   2.6768  127.194   2.8870 -11.46287 3.937030 
1 1 1    5   12   40 o   82.733   2.5532   68.646   4.1562   67.546   5.3933   70.255   6.5217   81.965   3.2900   83.501   3.9052 -1.535774 5.106323 
1 1 1    5   12   41 o   13.976   4.5922  -3.9531   3.1266  -3.0613   4.5222  -4.7698   4.3277   14.733   6.7487   13.218   6.2296 1.515583 9.184386 
1 1 1    5   12   42 o   67.484   2.8707   46.551   3.7859   43.825   5.9280   48.429   4.9200   65.703   4.5112   69.266   3.5515 -3.562363 5.741448 
1 1 1    5   12   43 o   62.409   2.7719   39.572   3.4507   36.499   4.8996   42.596   4.8607   59.963   4.0855   64.855   3.7474 -4.891697 5.543841 
1 1 1    5   12   44 o   44.847   3.8510   20.608   3.4156   16.708   4.6403   25.220   5.0460   40.161   5.7771   49.533   5.0936 -9.371441 7.701922 
1 1 1    5   12   45 o   35.289   5.5102   14.038   3.5840   12.868   6.5362   14.541   4.2857   33.296   9.4028   37.282   5.7476 -3.985985 11.02034 
1 1 1    5   12   46 o   55.679   3.6338   34.033   3.7179   27.299   6.2792   37.668   4.6135   50.692   6.1934   60.665   3.8024 -9.973164 7.267527 
1 1 1    5   12   47 o   24.094   6.2308   5.9596   3.9958   7.5530   5.0734   3.3565   6.4846   25.944   8.4916   22.243   9.1204 3.700979 12.46151 
1 1 1    5   12   48 o   33.715   5.9094   13.787   4.0064   16.016   5.4398   11.144   5.9228   37.229   7.5691   30.202   9.0769 7.026775 11.81872 
1 1 1    5   12   49 o   26.301   5.6292   7.5685   3.9673   14.273   5.3662  -0.5139   5.8918   34.671   7.9105   17.930   8.0111 16.74154 11.25844 
1 1 1    5   12   50 o   39.067   6.2137   19.391   4.7620   16.345   6.7490   22.411   6.7201   35.277   9.3952   42.858   8.1345 -7.580376 12.42732 
1 1 1    5   12   51 o   35.004   7.0015   17.914   5.3462   20.744   6.7070   12.984   8.8537   40.431   8.5570   29.576   11.084 10.85460 14.00302 
1 1 1    5   12   52 o   25.837   7.2728   7.2762   5.4793   3.2520   6.7260   15.216   9.4475   20.735   8.9338   30.939   11.479 -10.20409 14.54553 
1 1 1    5   12   53 o   18.729   8.8871   0.0000   0.0000  ?   ?   -1.4138   8.9888  ?   ?    18.729   8.8871      ?      ? 
1 1 1    5   13    0 o  692.656   6.7712  4806.07   93.721  4842.52  134.772  4771.94  130.418  695.183   9.6975  690.130   9.4528 0.000000 0.000000 
1 1 1    5   13    1 o  540.956   3.0685  2927.81   33.197  2909.38   46.663  2946.70   47.238  539.233   4.3268  542.680   4.3523 -3.446228 6.137046 
1 1 1    5   13    2 o  173.486   1.1593  301.374   4.0045  305.150   5.4311  296.876   5.9278  174.679   1.5546  172.293   1.7203 2.385803 2.318634 
1 1 1    5   13    3 o  381.541   2.3703  1457.59   17.102  1460.46   21.017  1451.97   29.422  382.117   2.7501  380.964   3.8615 1.152618 4.740689 
1 1 1    5   13    4 o  315.284   1.7714  995.532   11.092  982.783   16.644  1005.72   14.878  313.462   2.6548  317.106   2.3459 -3.643921 3.542821 
1 1 1    5   13    5 o  113.140   0.9980  128.332   2.2466  124.613   3.3242  131.458   3.0480  111.627   1.4890  114.652   1.3292 -3.025360 1.995998 
1 1 1    5   13    6 o  535.739   3.4486  2861.06   36.043  2920.95   58.017  2823.42   45.995  540.251   5.3695  531.226   4.3291 9.025085 6.897293 
1 1 1    5   13    7 o  579.621   3.7019  3367.41   42.167  3332.43   65.909  3391.66   54.864  577.029   5.7111  582.213   4.7117 -5.183228 7.403794 
1 1 1    5   13    8 o  210.494   2.0294  432.720   6.9006  461.000   15.470  425.694   7.7102  214.674   3.6030  206.315   1.8686 8.359451 4.058746 
1 1 1    5   13    9 o  487.788   3.0139  2379.13   27.753  2384.37   47.985  2376.50   34.020  488.155   4.9149  487.421   3.4898 0.7346497 6.027873 
1 1 1    5   13   10 o  103.620   1.5996  107.244   3.3111  100.136   4.6003  114.884   4.7694  100.062   2.2987  107.177   2.2250 -7.115723 3.199202 
1 1 1    5   13   11 o  279.001   2.0582  775.788   11.250  765.019   14.469  792.252   17.890  276.566   2.6159  281.435   3.1783 -4.868317 4.116363 
1 1 1    5   13   12 o   92.436   1.7727   85.111   3.2695   93.478   4.7873   77.797   4.4759   96.677   2.4759   88.195   2.5375 8.481079 3.545304 
1 1 1    5   13   13 o  299.948   2.0658  903.839   12.280  868.085   18.454  932.257   16.452  294.595   3.1321  305.300   2.6944 -10.70480 4.131563 
1 1 1    5   13   14 o  396.530   2.2153  1575.84   17.455  1601.07   23.495  1544.77   26.078  400.085   2.9362  392.974   3.3180 7.110687 4.430613 
1 1 1    5   13   15 o  279.357   1.5818  780.016   8.8317  793.827   12.764  767.332   12.232  281.727   2.2654  276.986   2.2081 4.740234 3.163510 
1 1 1    5   13   16 o  122.353   1.2589  149.816   3.0750  147.968   4.4700  151.476   4.2368  121.635   1.8375  123.070   1.7213 -1.434311 2.517769 
1 1 1    5   13   17 f  214.800   1.3999  461.327   6.0088  464.298   8.6934  458.608   8.3148  215.461   2.0174  214.138   1.9415 1.323410 2.799845 
1 1 1    5   13   18 f  374.685   2.1705  1404.24   16.016  1405.01   24.931  1403.70   20.898  374.762   3.3263  374.609   2.7892 0.1526794 4.340983 
1 1 1    5   13   19 o  342.692   1.9851  1176.21   13.541  1190.15   18.336  1159.48   20.083  344.935   2.6578  340.449   2.9494 4.485413 3.970292 
1 1 1    5   13   20 o  191.577   1.6717  365.601   6.3525  355.794   8.4091  378.637   9.6951  188.600   2.2293  194.553   2.4916 -5.953644 3.343385 
1 1 1    5   13   21 o  290.043   1.6742  841.597   9.7102  837.806   13.833  845.279   13.633  289.398   2.3900  290.687   2.3450 -1.289764 3.348329 
1 1 1    5   13   22 o  262.516   1.8138  689.329   9.5205  694.351   13.645  684.566   13.290  263.446   2.5897  261.586   2.5403 1.860718 3.627608 
1 1 1    5   13   23 o   74.337   1.9466   55.296   2.8919   55.158   4.1678   55.424   4.0161   74.247   2.8067   74.427   2.6980 -0.1805115 3.893185 
1 1 1    5   13   24 o  214.962   1.5622  462.675   6.6907  466.852   9.0953  457.750   9.8771  216.025   2.1051  213.900   2.3088 2.124603 3.124469 
1 1 1    5   13   25 o   98.866   1.6041   97.775   3.1646   98.129   4.6378   97.466   4.3290   99.031   2.3416   98.700   2.1930 0.3318253 3.208185 
1 1 1    5   13   26 o  204.908   1.4483  419.949   5.9240  421.979   8.6585  418.162   8.1228  205.370   2.1080  204.445   1.9866 0.9251556 2.896579 
1 1 1    5   13   27 o  112.081   1.6145  125.472   3.5583  126.984   5.5811  124.436   4.6189  112.642   2.4773  111.520   2.0709 1.122414 3.228905 
1 1 1    5   13   28 o  117.438   1.7468  139.332   3.9436  133.273   6.4772  142.901   4.9712  115.374   2.8070  119.502   2.0800 -4.127426 3.493667 
1 1 1    5   13   29 o   27.666   4.8515   8.2140   2.6583   6.6399   4.2265   9.2442   3.4193   25.530   7.6667   29.803   5.9471 -4.273098 9.702908 
1 1 1    5   13   30 o  123.221   1.8367  149.857   4.2636  145.752   5.1837  158.440   7.4962  120.675   2.1478  125.767   2.9802 -5.092094 3.673483 
1 1 1    5   13   31 o  160.998   1.6999  258.394   5.3442  254.480   6.8285  264.579   8.5852  159.451   2.1413  162.545   2.6409 -3.093994 3.399871 
1 1 1    5   13   32 o   24.267   5.0465   5.8025   2.7088   8.3820   3.9748   3.5658   3.7013   28.251   7.0497   20.284   7.2230 7.967211 10.09310 
1 1 1    5   13   33 o   19.198   5.2278   2.4716   2.8364   1.9797   4.1019   2.9223   3.9264   18.730   7.4071   19.666   7.3793 -0.9355850 10.45556 
1 1 1    5   13   34 o   86.890   1.9819   75.626   3.4385   76.166   5.0164   75.148   4.7224   87.178   2.8771   86.603   2.7265 0.5748215 3.963755 
1 1 1    5   13   35 o   91.606   2.2220   84.162   4.0515   84.267   6.0335   84.076   5.4675   91.645   3.2918   91.568   2.9855 0.7736969E-01 4.444000 
1 1 1    5   13   36 o   60.647   2.6634   36.813   3.2232   39.215   4.7580   34.775   4.3817   62.465   3.8086   58.828   3.7241 3.636086 5.326729 
1 1 1    5   13   37 o  129.173   2.1128  165.906   4.9380  170.696   9.2794  164.013   5.8324  130.385   3.5584  127.961   2.2790 2.424576 4.225677 
1 1 1    5   13   38 o   52.432   3.1886   27.745   3.3375   27.595   4.8623   27.879   4.5896   52.284   4.6499   52.581   4.3643 -0.2971573 6.377149 
1 1 1    5   13   39 o   63.873   2.9852   40.988   3.7735   40.116   4.9652   42.180   5.8060   63.107   3.9340   64.639   4.4911 -1.531654 5.970425 
1 1 1    5   13   40 o   75.501   2.4138   57.474   3.6360   54.854   5.2484   59.892   5.0419   73.823   3.5547   77.178   3.2664 -3.354980 4.827537 
1 1 1    5   13   41 o   44.970   3.6904   20.561   3.3150   20.536   4.8078   20.583   4.5770   44.926   5.3508   45.015   5.0839 -0.8885956E-01 7.380853 
1 1 1    5   13   42 o   90.090   2.0807   81.507   3.7435   86.610   5.4709   77.015   5.1334   92.732   2.9498   87.448   2.9351 5.284729 4.161314 
1 1 1    5   13   43 o   42.994   3.6613   18.952   3.1407   19.039   4.6069   18.877   4.2928   43.049   5.3508   42.938   4.9989 0.1108513 7.322546 
1 1 1    5   13   44 o   24.785   5.5636   6.0772   3.2744   2.9593   4.4541   9.7435   4.8300   19.934   7.7615   29.636   7.9731 -9.702494 11.12711 
1 1 1    5   13   45 o   24.152   5.7022   6.0344   3.2086   7.4184   4.9605   5.0388   4.2073   26.031   8.3910   22.274   7.7233 3.756845 11.40436 
1 1 1    5   13   46 o   23.358   5.8298   5.6999   3.5030   2.5690   5.9106   7.3950   4.3491   21.014   8.6764   25.701   7.7889 -4.687727 11.65963 
1 1 1    5   13   47 o   21.016   6.0248   3.2106   3.9074   3.3063   5.1304   3.0784   6.0297   20.649   8.2466   21.383   8.7857 -0.7339344 12.04969 
1 1 1    5   13   48 o   18.317   5.6658   0.3272   3.9110  -0.5175   5.1476   1.4806   6.0153   16.963   7.5366   19.672   8.4619 -2.709063 11.33155 
1 1 1    5   13   49 o   22.054   6.5410   3.2705   5.1157   6.4519   6.5083  -1.8732   8.2754   24.283   9.3970   19.826   9.1013 4.456984 13.08197 
1 1 1    5   13   50 o   20.302   6.1388   2.7854   4.4158   2.6967   5.9727   2.8924   6.5580   19.970   8.5055   20.634   8.8541 -0.6633720 12.27754 
1 1 1    5   13   51 o   20.833   6.2143   2.6225   4.6562  -1.7078   6.4685   7.2792   6.7078   17.349   7.9980   24.317   9.5132 -6.967962 12.42852 
1 1 1    5   13   52 o   26.293   6.9791   9.5393   5.2997   12.639   6.7869   4.6952   8.4838   29.842   9.8215   22.743   9.9183 7.098566 13.95830 
1 1 1    5   14    0 o   87.272   2.2999   76.161   3.2098   77.045   7.1570   75.939   3.5913   87.477   4.1102   87.067   2.0649 0.000000 0.000000 
1 1 1    5   14    1 o  392.044   2.1412  1540.40   16.688  1508.39   24.868  1566.62   22.510  388.326   3.2019  395.762   2.8438 -7.435760 4.282468 
1 1 1    5   14    2 o  168.425   1.1581  283.974   3.8812  280.802   5.7699  286.596   5.2453  167.565   1.7217  169.286   1.5492 -1.721436 2.316120 
1 1 1    5   14    3 o  269.664   1.5667  726.607   8.3752  732.306   12.740  722.271   11.114  270.592   2.3541  268.736   2.0679 1.855896 3.133353 
1 1 1    5   14    4 o  160.329   1.1329  257.241   3.6140  255.350   5.3802  258.796   4.8785  159.791   1.6835  160.866   1.5163 -1.075699 2.265712 
1 1 1    5   14    5 o  188.955   1.2248  358.060   4.6152  338.840   6.6640  375.776   6.3978  184.068   1.8102  193.843   1.6503 -9.774338 2.449522 
1 1 1    5   14    6 o  426.477   3.4005  1806.28   23.396  1842.94   51.992  1796.97   26.199  429.098   6.0583  423.856   3.0905 5.241852 6.801042 
1 1 1    5   14    7 o  318.116   2.6566  1004.25   13.794  1026.33   30.187  998.427   15.507  320.276   4.7126  315.956   2.4540 4.320404 5.313270 
1 1 1    5   14    8 o  735.946   4.4162  5426.68   61.452  5404.86  105.735  5437.81   75.514  734.713   7.1957  737.179   5.1219 -2.466614 8.832416 
1 1 1    5   14    9 o  285.163   2.0616  816.880   11.599  790.861   17.782  836.150   15.303  281.188   3.1620  289.138   2.6464 -7.949646 4.123297 
1 1 1    5   14   10 o  351.757   3.0069  1237.05   16.846  1239.26   37.912  1236.51   18.804  351.906   5.3866  351.609   2.6740 0.2967529 6.013799 
1 1 1    5   14   11 o  445.518   2.6451  1985.00   23.565  1956.71   32.950  2014.62   33.714  442.269   3.7251  448.766   3.7564 -6.496399 5.290213 
1 1 1    5   14   12 o  140.560   1.9910  196.561   5.5787  185.139   7.5260  210.489   8.3111  136.052   2.7659  145.067   2.8646 -9.014618 3.981934 
1 1 1    5   14   13 o  389.786   2.3806  1519.23   18.552  1541.70   26.652  1498.11   25.842  392.580   3.3944  386.992   3.3388 5.587952 4.761238 
1 1 1    5   14   14 o  119.876   1.5010  141.019   3.4416  134.907   4.2404  152.816   5.8913  116.143   1.8255  123.608   2.3831 -7.464516 3.001933 
1 1 1    5   14   15 o  370.859   1.9520  1375.72   14.478  1367.05   20.462  1384.41   20.489  369.689   2.7675  372.030   2.7537 -2.340363 3.904067 
1 1 1    5   14   16 o  704.051   3.7407  4957.11   52.082  4932.47   68.617  4990.60   79.994  702.037   4.8870  706.066   5.6647 -4.028870 7.481461 
1 1 1    5   14   17 o  329.379   1.7968  1085.09   11.836  1071.11   16.680  1099.27   16.798  327.241   2.5486  331.516   2.5335 -4.275024 3.593557 
1 1 1    5   14   18 o  269.436   1.6846  725.732   9.0239  722.566   12.106  729.690   13.537  268.779   2.2521  270.094   2.5059 -1.315216 3.369200 
1 1 1    5   14   19 o  425.773   2.2074  1813.31   18.793  1832.23   26.916  1795.31   26.250  427.938   3.1449  423.607   3.0984 4.331207 4.414809 
1 1 1    5   14   20 o  202.938   1.5162  411.179   6.0695  416.582   9.4241  407.350   7.9342  204.070   2.3090  201.806   1.9658 2.264923 3.032486 
1 1 1    5   14   21 o  494.055   2.9160  2439.73   28.774  2373.44   39.482  2514.82   42.022  486.918   4.0543  501.192   4.1922 -14.27341 5.831973 
1 1 1    5   14   22 o  271.288   1.7329  737.181   9.3567  745.836   12.666  726.786   13.882  273.048   2.3194  269.527   2.5752 3.521423 3.465749 
1 1 1    5   14   23 o   92.872   1.7133   86.082   3.1433   87.631   4.8600   84.968   4.1213   93.586   2.5965   92.159   2.2360 1.426537 3.426597 
1 1 1    5   14   24 o  159.812   1.4763  255.410   4.6976  254.449   6.3456  256.574   6.9876  159.483   1.9894  160.141   2.1817 -0.6580048 2.952568 
1 1 1    5   14   25 o  163.450   1.3983  267.005   4.5634  271.699   6.6736  262.882   6.2541  164.796   2.0248  162.103   1.9290 2.692490 2.796610 
1 1 1    5   14   26 o  122.591   1.4734  150.169   3.6051  153.247   5.2925  147.506   4.9242  123.759   2.1382  121.422   2.0277 2.336945 2.946808 
1 1 1    5   14   27 o   93.530   1.7627   86.969   3.2454   90.805   5.1077   84.372   4.2030   95.241   2.6814   91.819   2.2887 3.422516 3.525386 
1 1 1    5   14   28 o  108.960   1.7988  118.040   3.7032  121.281   6.4300  116.432   4.5298  110.054   2.9213  107.866   2.0997 2.187759 3.597616 
1 1 1    5   14   29 o   48.798   3.6073   23.017   3.1369   25.916   6.1678   22.006   3.6433   50.747   6.0770   46.849   3.8884 3.897572 7.214527 
1 1 1    5   14   30 o  193.710   1.4741  375.507   5.7037  376.657   8.2807  374.468   7.8677  193.988   2.1343  193.432   2.0337 0.5564575 2.948107 
1 1 1    5   14   31 o  129.955   1.5738  169.059   4.0893  169.359   5.7199  168.746   5.8486  130.075   2.1987  129.836   2.2523 0.2385254 3.147536 
1 1 1    5   14   32 o   90.549   2.2154   81.810   4.0019   74.571   5.4707   90.144   5.8695   86.257   3.1712   94.841   3.0944 -8.584679 4.430754 
1 1 1    5   14   33 o  120.548   1.6014  145.735   3.8540  140.684   5.5574  150.415   5.3493  118.527   2.3443  122.569   2.1822 -4.041847 3.202786 
1 1 1    5   14   34 o  113.548   1.7034  129.263   3.8645  125.244   5.5317  133.094   5.4010  111.817   2.4736  115.278   2.3426 -3.461441 3.406803 
1 1 1    5   14   35 o   82.733   2.2817   68.800   3.7635   70.378   5.1567   67.002   5.5051   83.762   3.0782   81.704   3.3689 2.058456 4.563395 
1 1 1    5   14   36 o   27.351   4.9619   7.7695   3.0576   2.3029   4.3934   12.904   4.2580   19.532   7.6843   35.170   6.2797 -15.63709 9.923895 
1 1 1    5   14   37 o   74.624   2.8182   56.483   3.9176   54.724   6.8853   57.326   4.7639   73.675   4.6727   75.573   3.1519 -1.898399 5.636387 
1 1 1    5   14   38 o   58.295   2.9203   33.943   3.3895   37.500   5.0941   31.117   4.5405   61.007   4.1750   55.583   4.0845 5.424931 5.840691 
1 1 1    5   14   39 o   37.405   5.0487   13.777   3.6441   7.7276   4.6761   23.132   5.8152   27.147   8.0463   47.662   6.1005 -20.51484 10.09749 
1 1 1    5   14   40 o   48.671   3.7081   23.910   3.5855   22.976   4.7645   25.131   5.4446   47.612   5.0034   49.730   5.4741 -2.117695 7.416203 
1 1 1    5   14   41 f   46.495   4.4778   25.435   3.5225   12.167   5.3270   35.745   4.6957   33.515   8.0385   59.475   3.9476 -25.96043 8.955559 
1 1 1    5   14   42 o   78.620   2.2818   62.467   3.5808   60.689   5.1845   64.089   4.9515   77.522   3.3439   79.717   3.1056 -2.195190 4.563606 
1 1 1    5   14   43 o   34.304   4.8218   12.759   3.1893   11.760   4.5823   13.698   4.4416   32.847   7.1734   35.762   6.4453 -2.915192 9.643579 
1 1 1    5   14   44 o   18.077   5.3194   0.8511   3.2226  -0.9342   4.3272   3.0742   4.8288   15.707   6.9529   20.447   8.0524 -4.740362 10.63875 
1 1 1    5   14   45 o   16.857   5.1887  -0.2695   3.2808   0.7006   4.8498  -1.0880   4.4549   17.966   7.6585   15.747   7.0028 2.218517 10.37748 
1 1 1    5   14   46 o   41.640   6.0546   18.891   4.5508   21.620   8.5222   17.803   5.3825   42.460   10.157   40.819   6.5931 1.640923 12.10926 
1 1 1    5   14   47 f   21.418   5.3696   2.1098   3.8941   9.8093   5.0499  -9.1852   6.1163   28.850   8.3031   13.985   6.8109 14.86436 10.73916 
1 1 1    5   14   48 o   22.280   6.7579   2.8566   5.1091   2.6815   6.1871   3.2318   9.0584   20.827   8.7536   23.732   10.298 -2.904928 13.51581 
1 1 1    5   14   49 f   34.809   5.3232   13.422   4.6021   0.1732   6.2407   29.217   6.8138   18.636   8.2879   50.981   6.6827 -32.34490 10.64650 
1 1 1    5   14   50 o   28.638   7.3406   11.006   5.2908   14.361   8.6552   9.0050   6.6853   31.064   11.047   26.211   9.6696 4.853926 14.68117 
1 1 1    5   14   51 o   34.311   6.5323   15.845   4.8010   21.579   6.9555   10.627   6.6351   40.877   8.7613   27.745   9.6914 13.13187 13.06455 
1 1 1    5   14   52 o   24.199   7.0305   7.5977   5.4880   8.7056   6.9200   5.7199   9.0092   25.138   9.6976   23.261   10.182 1.877468 14.06096 
1 1 1    5   15    0 o  617.795   5.2978  3830.79   61.653  3792.05  106.634  3850.25   75.564  615.322   8.6688  620.269   6.0925 0.000000 0.000000 
1 1 1    5   15    1 o  435.813   2.1947  1898.99   19.124  1869.32   26.647  1930.51   27.462  432.305   3.0820  439.321   3.1255 -7.016296 4.389462 
1 1 1    5   15    2 f  543.815   2.9132  2958.86   31.345  2960.37   41.412  2956.84   47.963  543.994   3.8063  543.636   4.4113 0.3582153 5.826447 
1 1 1    5   15    3 o  428.768   2.1640  1838.36   18.553  1815.70   25.925  1862.15   26.564  426.061   3.0424  431.475   3.0783 -5.414154 4.328043 
1 1 1    5   15    4 o  211.854   1.4976  450.568   6.0817  442.889   10.130  454.896   7.6050  210.434   2.4068  213.275   1.7829 -2.840363 2.995252 
1 1 1    5   15    5 o  249.775   1.4842  623.341   7.3559  628.676   11.146  619.225   9.7912  250.719   2.2227  248.830   1.9674 1.888458 2.968380 
1 1 1    5   15    6 o  668.899   4.0340  4475.16   50.923  4485.81   88.095  4469.82   62.406  669.408   6.5801  668.389   4.6684 1.018311 8.067922 
1 1 1    5   15    7 o  206.701   1.7153  426.943   6.9761  429.363   10.905  425.267   9.0761  207.193   2.6317  206.208   2.2007 0.9852753 3.430564 
1 1 1    5   15    8 o  671.696   4.2783  4499.04   56.056  4591.04   90.243  4441.24   71.529  677.202   6.6629  666.190   5.3685 11.01190 8.556604 
1 1 1    5   15    9 o  334.823   2.2149  1122.27   14.065  1118.42   24.055  1124.27   17.337  334.374   3.5970  335.273   2.5856 -0.8992920 4.429836 
1 1 1    5   15   10 o  330.046   2.9713  1098.16   17.029  1072.92   33.725  1106.80   19.729  327.443   5.1497  332.648   2.9655 -5.204926 5.942565 
1 1 1    5   15   11 f  119.597   1.8071  142.108   4.2545  148.300   6.6948  137.913   5.5104  121.766   2.7490  117.428   2.3463 4.338264 3.614170 
1 1 1    5   15   12 o  498.875   3.5936  2487.54   35.828  2570.56   51.903  2411.97   49.519  506.813   5.1205  490.936   5.0433 15.87677 7.187111 
1 1 1    5   15   13 o  265.262   2.1043  703.488   10.837  705.285   17.593  702.389   13.756  265.526   3.3129  264.998   2.5955 0.5278625 4.208579 
1 1 1    5   15   14 o  361.673   2.2731  1308.43   16.440  1314.58   23.459  1302.48   23.046  362.509   3.2356  360.838   3.1935 1.671295 4.546114 
1 1 1    5   15   15 o   77.209   1.9402   60.822   2.6856   62.406   3.1832   56.910   5.0025   78.992   2.0149   75.425   3.3162 3.566750 3.880355 
1 1 1    5   15   16 o  191.714   1.5438  364.593   5.7342  355.858   7.2180  379.537   9.4410  188.630   1.9133  194.798   2.4233 -6.167465 3.087552 
1 1 1    5   15   17 o  186.653   1.3945  348.662   5.1993  353.188   7.2032  343.739   7.5125  187.919   1.9166  185.387   2.0262 2.532227 2.789012 
1 1 1    5   15   18 f  246.958   1.6271  610.849   7.9915  618.009   10.783  602.122   11.904  248.569   2.1689  245.346   2.4259 3.222916 3.254106 
1 1 1    5   15   19 f  125.141   1.9005  155.925   4.1075  158.145   8.2786  155.199   4.7308  125.716   3.2926  124.566   1.8989 1.149689 3.800917 
1 1 1    5   15   20 f  155.049   1.5977  241.467   4.8916  234.008   7.4784  247.045   6.4669  152.944   2.4448  157.155   2.0575 -4.211258 3.195390 
1 1 1    5   15   21 o  349.514   1.9009  1222.04   13.286  1230.78   18.994  1213.67   18.590  350.736   2.7078  348.292   2.6687 2.444000 3.801890 
1 1 1    5   15   22 o   98.471   1.5479   96.849   3.0451  100.072   4.4364   93.978   4.1873  100.017   2.2178   96.925   2.1601 3.091827 3.095885 
1 1 1    5   15   23 o  279.714   1.6418  782.726   9.1825  785.924   13.146  779.679   12.831  280.270   2.3453  279.157   2.2982 1.113007 3.283641 
1 1 1    5   15   24 f  175.832   1.4814  308.905   5.1876  305.002   7.0004  313.660   7.7258  174.605   2.0046  177.059   2.1817 -2.453842 2.962836 
1 1 1    5   15   25 o  226.024   1.4876  511.020   6.7204  513.894   9.6945  508.362   9.3245  226.633   2.1388  225.414   2.0683 1.219421 2.975293 
1 1 1    5   15   26 o  110.094   1.5324  121.228   3.3644  122.021   4.9567  120.550   4.5815  110.425   2.2444  109.763   2.0870 0.6622314 3.064745 
1 1 1    5   15   27 o  204.179   1.8419  417.817   6.8947  416.109   12.569  418.552   8.2460  203.838   3.0831  204.521   2.0159 -0.6833954 3.683708 
1 1 1    5   15   28 f  117.891   1.4851  138.983   3.4940  140.545   5.1245  137.625   4.7764  118.507   2.1621  117.274   2.0364 1.232452 2.970134 
1 1 1    5   15   29 o  165.363   1.7086  273.722   5.5806  273.938   8.5969  273.565   7.3363  165.405   2.5988  165.321   2.2188 0.8398438E-01 3.417123 
1 1 1    5   15   30 o   32.993   4.2555   11.182   2.7164   14.312   3.9526   8.3803   3.7394   37.727   5.2384   28.259   6.7079 9.468801 8.510988 
1 1 1    5   15   31 o  170.828   1.7375  291.759   5.9306  282.908   8.1690  301.622   8.6237  168.095   2.4299  173.561   2.4843 -5.465836 3.475089 
1 1 1    5   15   32 o   40.209   3.4787   16.352   2.7585   13.062   3.8529   19.811   3.9511   36.016   5.3489   44.403   4.4491 -8.386776 6.957418 
1 1 1    5   15   33 o  149.193   1.5334  223.009   4.5723  216.767   6.5225  229.040   6.4115  147.135   2.2165  151.252   2.1195 -4.116257 3.066760 
1 1 1    5   15   34 o   97.625   1.9300   95.401   3.7631   93.395   5.1651   97.671   5.4939   96.537   2.6752   98.714   2.7827 -2.176445 3.860076 
1 1 1    5   15   35 o   95.912   2.0619   92.310   3.9361   92.770   5.3182   91.753   5.8531   96.190   2.7644   95.634   3.0602 0.5567169 4.123900 
1 1 1    5   15   36 o   70.184   2.4113   49.311   3.3763   51.202   4.9865   47.711   4.5880   71.417   3.4911   68.952   3.3270 2.465401 4.822538 
1 1 1    5   15   37 o  120.508   2.0856  146.487   4.7404  143.596   8.1614  147.959   5.8233  119.529   3.4140  121.486   2.3967 -1.957603 4.171266 
1 1 1    5   15   38 o   59.321   4.0317   36.933   4.2674   32.911   7.8799   38.603   5.0763   56.748   6.9429   61.894   4.1008 -5.146194 8.063485 
1 1 1    5   15   39 o  100.018   2.0488  100.342   4.0876   98.894   5.5645  102.039   6.0241   99.249   2.8033  100.788   2.9885 -1.538811 4.097548 
1 1 1    5   15   40 f   51.183   3.7478   26.636   3.8331   25.345   5.4169   27.930   5.4248   49.922   5.4254   52.445   5.1719 -2.523293 7.495588 
1 1 1    5   15   41 o   54.089   3.0648   29.690   3.3137   28.859   4.7121   30.503   4.6609   53.325   4.4184   54.853   4.2485 -1.528488 6.129570 
1 1 1    5   15   42 o   32.961   4.9593   11.698   3.1631   12.524   4.6489   10.986   4.3162   34.050   7.0632   31.871   6.9633 2.179064 9.918510 
1 1 1    5   15   43 o   36.052   4.4933   13.841   3.1179   17.548   4.4996   10.417   4.3244   41.235   5.4561   30.870   7.1406 10.36464 8.986518 
1 1 1    5   15   44 o   35.692   4.9752   14.029   3.4251   15.030   4.8390   13.025   4.8485   37.112   6.7705   34.272   7.2917 2.840176 9.950339 
1 1 1    5   15   45 o   57.372   3.0684   34.029   3.4784   33.141   5.3042   34.699   4.6075   56.572   4.6881   58.173   3.9602 -1.601097 6.136830 
1 1 1    5   15   46 o   26.754   6.5193   7.9578   4.2317   7.5615   5.8513   8.3924   6.1272   26.205   9.1060   27.304   9.3319 -1.098825 13.03856 
1 1 1    5   15   47 o   31.043   6.1374   11.055   3.9611   8.1843   5.0959   15.438   6.2961   26.387   8.5047   35.700   8.8509 -9.312706 12.27473 
1 1 1    5   15   48 o   17.243   5.5600  -2.2027   4.2148  -3.9631   5.5553   0.1853   6.4700   15.311   7.1781   19.174   8.4929 -3.862333 11.11997 
1 1 1    5   15   49 o   17.552   5.6024  -1.8343   4.3060  -5.7829   5.9076   2.6414   6.2896   14.729   7.0552   20.375   8.7046 -5.646280 11.20475 
1 1 1    5   15   50 o   26.598   6.0354   7.6684   4.5850   16.692   6.4226  -1.7103   6.5476   35.715   8.9910   17.481   8.0541 18.23487 12.07089 
1 1 1    5   15   51 o   22.228   6.3675   5.2604   4.4955   7.1866   6.1783   3.0933   6.5533   23.967   9.1836   20.488   8.8229 3.478756 12.73503 
1 1 1    5   15   52 o   16.655   5.6836  -5.7232   5.1650  -8.9196   6.3704   0.4099   8.8241   13.597   6.6974   19.714   9.1846 -6.117473 11.36715 
1 1 1    5   16    0 o  876.643   6.0262  7685.62  105.544  7887.78  153.132  7502.68  145.670  887.602   8.6280  865.683   8.4154 0.000000 0.000000 
1 1 1    5   16    1 o  298.965   1.7139  893.000   10.153  900.691   15.476  887.187   13.454  300.091   2.5785  297.838   2.2586 2.252502 3.427817 
1 1 1    5   16    2 o  368.028   2.1894  1354.89   16.112  1363.20   22.634  1346.35   22.943  369.173   3.0654  366.883   3.1267 2.290314 4.378716 
1 1 1    5   16    3 o  426.572   2.3175  1819.93   19.596  1821.53   29.772  1818.70   26.029  426.731   3.4884  426.414   3.0520 0.3171997 4.635034 
1 1 1    5   16    4 o  648.790   3.1849  4210.27   41.318  4159.93   57.730  4263.14   59.160  644.817   4.4764  652.763   4.5315 -7.946533 6.369710 
1 1 1    5   16    5 o  313.337   1.6668  981.499   10.443  999.806   14.986  964.222   14.559  316.175   2.3700  310.498   2.3445 5.676971 3.333662 
1 1 1    5   16    6 o  576.085   3.6935  3324.92   41.797  3299.87   65.468  3342.16   54.304  574.214   5.7007  577.956   4.6979 -3.742615 7.387047 
1 1 1    5   16    7 o  249.900   1.8175  623.654   8.6305  627.638   14.738  621.575   10.647  250.500   2.9417  249.300   2.1354 1.200226 3.635052 
1 1 1    5   16    8 o  793.396   5.0137  6297.52   77.893  6329.08  123.573  6276.72  100.336  794.942   7.7725  791.851   6.3355 3.090149 10.02747 
1 1 1    5   16    9 o  371.031   3.2677  1369.91   20.689  1391.84   42.462  1363.08   23.691  372.913   5.6933  369.150   3.2089 3.763947 6.535363 
1 1 1    5   16   10 o  510.520   3.3352  2601.84   33.290  2636.62   53.159  2579.40   42.700  513.287   5.1783  507.752   4.2048 5.535706 6.670480 
1 1 1    5   16   11 o  155.535   1.6595  242.476   4.9094  240.252   8.3329  243.658   6.0758  154.984   2.6883  156.086   1.9463 -1.102722 3.318900 
1 1 1    5   16   12 o  292.595   2.1614  853.154   12.366  871.535   19.779  841.359   15.844  295.164   3.3504  290.027   2.7315 5.137146 4.322762 
1 1 1    5   16   13 o  347.688   2.2084  1209.23   15.356  1212.05   21.826  1206.48   21.608  348.088   3.1351  347.288   3.1110 0.8000488 4.416702 
1 1 1    5   16   14 o  127.210   1.7616  161.698   4.4701  163.980   6.5839  159.747   6.0885  128.040   2.5710  126.379   2.4088 1.661827 3.523144 
1 1 1    5   16   15 o  534.444   3.5221  2846.82   36.622  2909.64   59.398  2808.30   46.516  539.129   5.5087  529.758   4.3903 9.370789 7.044180 
1 1 1    5   16   16 o  341.456   1.9698  1165.77   13.349  1162.17   17.799  1170.40   20.183  340.860   2.6109  342.052   2.9502 -1.191986 3.939587 
1 1 1    5   16   17 o  232.403   1.6566  531.990   7.3874  569.069   12.521  512.192   9.1495  238.512   2.6249  226.294   2.0216 12.21750 3.313116 
1 1 1    5   16   18 o  268.156   1.5727  718.602   8.4257  733.155   12.252  705.547   11.605  270.728   2.2629  265.584   2.1849 5.143616 3.145498 
1 1 1    5   16   19 o   81.308   1.7555   66.323   2.8153   64.981   4.3352   67.302   3.7022   80.592   2.6896   82.025   2.2568 -1.432556 3.510999 
1 1 1    5   16   20 o  231.838   1.9695  536.213   8.7588  543.264   14.676  532.311   10.916  233.002   3.1493  230.675   2.3661 2.326843 3.939092 
1 1 1    5   16   21 o  104.624   1.5388  109.558   3.2167  110.964   4.4689  108.046   4.6338  105.322   2.1216  103.926   2.2294 1.395676 3.077512 
1 1 1    5   16   22 o  193.904   1.5854  375.442   6.0056  372.849   7.6946  379.483   9.6063  193.058   1.9928  194.750   2.4663 -1.691391 3.170810 
1 1 1    5   16   23 o  234.207   1.6104  549.500   7.5010  555.394   10.118  542.305   11.177  235.611   2.1471  232.804   2.4006 2.807022 3.220701 
1 1 1    5   16   24 o  312.022   1.8950  976.204   11.762  993.244   15.907  955.650   17.470  315.046   2.5245  308.999   2.8269 6.047333 3.790058 
1 1 1    5   16   25 o  235.157   1.5171  553.029   7.1280  559.265   10.341  547.385   9.8386  236.417   2.1871  233.897   2.1032 2.519318 3.034269 
1 1 1    5   16   26 o  209.076   1.6189  438.953   6.6016  430.676   10.527  444.319   8.4753  207.427   2.5375  210.725   2.0110 -3.297745 3.237740 
1 1 1    5   16   27 o   84.512   1.8601   70.693   3.1202   77.994   4.7843   65.290   4.1160   88.263   2.7103   80.761   2.5483 7.502235 3.720133 
1 1 1    5   16   28 o  115.284   1.7059  133.157   3.9270  130.770   5.6878  135.331   5.4284  114.292   2.4883  116.276   2.3343 -1.983780 3.411795 
1 1 1    5   16   29 o   70.026   2.7251   49.646   3.7758   45.151   5.6034   53.384   5.1102   67.077   4.1768   72.975   3.5013 -5.897591 5.450221 
1 1 1    5   16   30 o   96.477   1.9550   93.114   3.7685   95.550   5.4762   90.923   5.1940   97.672   2.8034   95.282   2.7256 2.390160 3.909957 
1 1 1    5   16   31 o   36.759   3.7825   13.578   2.7779   14.093   4.0430   13.116   3.8234   37.417   5.4026   36.101   5.2954 1.315823 7.565000 
1 1 1    5   16   32 o   38.305   4.0735   14.700   3.1103   13.542   4.1994   16.108   4.6293   36.647   5.7296   39.964   5.7918 -3.317371 8.146978 
1 1 1    5   16   33 o   58.052   2.6162   33.685   3.0250   35.348   4.5263   32.342   4.0666   59.334   3.8143   56.769   3.5817 2.565495 5.232334 
1 1 1    5   16   34 o  112.449   1.7109  127.059   3.8360  117.623   5.4857  136.088   5.3661  108.342   2.5316  116.557   2.3019 -8.215065 3.421702 
1 1 1    5   16   35 o   73.602   2.4207   54.481   3.5495   55.510   4.8380   53.281   5.2236   74.370   3.2526   72.834   3.5860 1.536774 4.841394 
1 1 1    5   16   36 o  125.567   1.8853  158.064   4.7213  158.169   6.9443  157.974   6.4383  125.594   2.7646  125.540   2.5642 0.5357361E-01 3.770696 
1 1 1    5   16   37 o   77.741   2.3589   59.546   3.5779   65.968   5.8506   55.710   4.5220   80.992   3.6119   74.491   3.0353 6.501854 4.717883 
1 1 1    5   16   38 f   18.983   5.4976   1.4284   3.3205   1.4603   4.5232   1.3910   4.8902   18.715   7.6359   19.250   7.9113 -0.5360012 10.99525 
1 1 1    5   16   39 o   47.294   3.6559   23.284   3.3341   16.481   4.7595   29.840   4.6719   40.227   5.9159   54.362   4.2971 -14.13510 7.311779 
1 1 1    5   16   40 f   73.972   2.3946   55.365   3.5236   52.154   5.1638   58.164   4.8201   71.922   3.5898   76.022   3.1702 -4.099457 4.789273 
1 1 1    5   16   41 o   42.558   4.2968   19.835   3.3686   23.913   4.4682   14.466   5.1273   48.463   4.6098   36.653   7.2525 11.81085 8.593583 
1 1 1    5   16   42 o   70.740   2.4307   50.592   3.4339   51.151   5.0059   50.096   4.7193   71.089   3.5208   70.392   3.3522 0.6977081 4.861424 
1 1 1    5   16   43 o   41.792   3.8909   18.155   3.2228   15.333   4.5307   21.045   4.5852   38.384   5.9019   45.201   5.0719 -6.817513 7.781842 
1 1 1    5   16   44 f   27.989   5.7875   8.7730   3.4437   8.3910   4.8089   9.1750   4.9337   27.417   8.1666   28.561   8.2029 -1.143213 11.57498 
1 1 1    5   16   45 o   27.842   5.8555   7.8364   3.7024   3.7875   4.7844   13.881   5.8456   21.001   8.0715   34.683   8.4853 -13.68204 11.71105 
1 1 1    5   16   46 o   22.198   6.1423   3.8688   4.1466   6.8893   5.7614   0.6227   5.9727   25.163   9.0065   19.234   8.3544 5.929266 12.28464 
1 1 1    5   16   47 o   33.301   7.6517   14.110   5.4857   15.620   10.443   13.534   6.4468   33.632   12.117   32.970   9.3472 0.6624832 15.30336 
1 1 1    5   16   48 o   17.736   5.5528  -2.1175   4.2554   3.8117   5.9553  -8.3032   6.0828   21.398   8.7515   14.074   6.8371 7.324110 11.10558 
1 1 1    5   16   49 o   48.744   6.6414   29.408   5.7049   27.840   6.7092   33.499   10.840   49.270   6.8086   48.217   11.405 1.052700 13.28289 
1 1 1    5   16   50 o   30.083   6.5835   12.432   4.5043   14.721   6.0202   9.5223   6.7890   33.539   8.8466   26.628   9.7523 6.910479 13.16699 
1 1 1    5   16   51 o   18.881   5.9422   0.6072   4.5677  -1.8830   6.2281   3.5057   6.7192   16.863   7.8022   20.898   8.9647 -4.034683 11.88447 
1 1 1    5   17    0 o  351.227   3.0810  1240.98   20.781  1210.77   34.368  1258.39   26.091  347.804   4.9429  354.651   3.6793 0.000000 0.000000 
1 1 1    5   17    1 o  248.237   2.4030  620.482   9.0581  622.699   9.9793  610.115   21.584  249.527   1.9996  246.947   4.3703 2.580292 4.806010 
1 1 1    5   17    2 o  207.366   1.3386  430.544   5.5250  435.378   7.4804  424.741   8.1957  208.649   1.7926  206.082   1.9885 2.566498 2.677181 
1 1 1    5   17    3 o  327.398   1.8483  1072.81   12.012  1078.12   16.058  1066.06   18.101  328.322   2.4455  326.474   2.7722 1.847961 3.696651 
1 1 1    5   17    4 o  282.286   1.6497  794.486   9.2078  781.034   12.092  813.050   14.205  279.453   2.1635  285.118   2.4912 -5.664673 3.299485 
1 1 1    5   17    5 o  701.083   3.9623  4918.53   55.550  4952.91   79.299  4885.41   77.841  703.485   5.6362  698.681   5.5706 4.803772 7.924522 
1 1 1    5   17    6 o  413.169   3.0048  1707.24   24.823  1680.94   34.626  1735.05   35.606  409.897   4.2237  416.440   4.2750 -6.542908 6.009627 
1 1 1    5   17    7 o  403.480   2.7123  1632.24   21.556  1607.29   33.396  1650.05   28.222  400.817   4.1660  406.143   3.4744 -5.325653 5.424656 
1 1 1    5   17    8 o  504.410   3.2908  2547.36   32.594  2537.83   51.163  2553.86   42.285  503.586   5.0799  505.233   4.1847 -1.646912 6.581560 
1 1 1    5   17    9 o  659.200   5.3339  4383.60   61.424  4289.56  120.567  4416.56   71.382  654.115   9.2161  664.285   5.3729 -10.16992 10.66789 
1 1 1    5   17   10 o  195.111   1.7365  381.077   6.4201  379.750   11.000  381.763   7.9063  194.847   2.8228  195.375   2.0234 -0.5276947 3.473093 
1 1 1    5   17   11 o  597.513   3.8623  3566.29   45.196  3610.17   71.799  3537.50   58.166  600.492   5.9784  594.534   4.8917 5.958130 7.724623 
1 1 1    5   17   12 o  276.039   2.1115  764.493   11.489  748.356   17.729  776.177   15.085  273.513   3.2409  278.566   2.7076 -5.052399 4.223071 
1 1 1    5   17   13 f  172.866   1.8438  297.428   6.2657  306.705   9.8803  291.187   8.1037  175.107   2.8212  170.626   2.3747 4.480637 3.687609 
1 1 1    5   17   14 o  332.203   2.1615  1103.88   14.361  1094.41   20.215  1113.54   20.405  330.765   3.0558  333.642   3.0579 -2.877167 4.323045 
1 1 1    5   17   15 o  269.242   2.1080  723.891   11.182  717.817   14.579  732.569   17.428  267.881   2.7212  270.604   3.2201 -2.722412 4.215977 
1 1 1    5   17   16 o  205.834   1.7599  423.255   7.2362  434.433   10.548  413.317   9.9457  208.397   2.5307  203.272   2.4464 5.125641 3.519846 
1 1 1    5   17   17 o  103.203   1.3773  106.352   2.8337  108.701   4.1992  104.387   3.8398  104.247   2.0141  102.160   1.8793 2.087814 2.754659 
1 1 1    5   17   18 o  205.809   1.4840  424.448   6.0650  417.121   9.0952  430.314   8.1387  204.203   2.2270  207.415   1.9619 -3.211441 2.967955 
1 1 1    5   17   19 f  421.974   2.1994  1781.79   18.561  1780.51   26.326  1783.06   26.173  421.822   3.1205  422.126   3.1002 -0.3040771 4.398742 
1 1 1    5   17   20 o  180.709   1.5883  327.787   5.5090  322.706   9.1514  330.675   6.8991  179.597   2.5478  181.821   1.8972 -2.223541 3.176554 
1 1 1    5   17   21 o  207.863   1.5183  432.953   6.2853  440.529   8.5478  424.035   9.2740  209.850   2.0366  205.875   2.2523 3.974289 3.036592 
1 1 1    5   17   22 o  283.299   1.7805  800.830   9.9870  787.490   13.170  818.881   15.320  280.543   2.3472  286.055   2.6778 -5.512299 3.560930 
1 1 1    5   17   23 o   55.929   3.2832   32.653   2.9964   33.677   3.4021   29.112   6.3279   58.004   2.9326   53.853   5.8751 4.150738 6.566345 
1 1 1    5   17   24 o  257.771   1.7562  665.127   8.8834  664.022   13.979  665.876   11.505  257.573   2.7136  257.969   2.2299 -0.3962708 3.512315 
1 1 1    5   17   25 o   64.941   1.9725   42.214   2.5612   43.658   3.6462   40.807   3.5983   66.038   2.7607   63.844   2.8181 2.193714 3.945005 
1 1 1    5   17   26 o   32.041   4.0664   10.602   2.5174   9.7459   3.7739   11.288   3.3791   30.551   6.3839   33.531   5.0389 -2.979557 8.132896 
1 1 1    5   17   27 o  148.598   1.5062  221.156   4.4708  224.978   6.2026  217.022   6.4501  149.939   2.0684  147.258   2.1901 2.681198 3.012408 
1 1 1    5   17   28 o   13.487   4.3187  -2.1047   2.5213  -1.5889   3.6101  -2.5958   3.5229   14.006   6.2641   12.968   5.9469 1.038819 8.637370 
1 1 1    5   17   29 f   84.703   1.8157   71.852   3.0748   71.374   4.3992   72.309   4.2994   84.426   2.6054   84.980   2.5296 -0.5542221 3.631413 
1 1 1    5   17   30 o   92.752   2.1083   86.095   3.6795   86.481   6.4057   85.904   4.4951   92.878   3.4485   92.626   2.4265 0.2513733 4.216589 
1 1 1    5   17   31 o   65.172   2.2418   42.191   2.9083   46.968   4.3735   38.405   3.8940   68.447   3.1948   61.896   3.1456 6.550915 4.483518 
1 1 1    5   17   32 o   42.810   3.7211   18.118   3.1447   16.459   4.0689   20.580   4.9558   40.434   5.0314   45.186   5.4838 -4.751503 7.442248 
1 1 1    5   17   33 o   17.692   5.0551   1.4125   2.7643   1.1573   4.0351   1.6381   3.7946   17.624   7.2051   17.760   7.0924 -0.1357002 10.11015 
1 1 1    5   17   34 o  127.080   1.6329  161.591   4.1449  165.516   6.0444  158.107   5.6947  128.531   2.3514  125.629   2.2665 2.901215 3.265865 
1 1 1    5   17   35 o  127.855   1.8126  163.635   4.5974  162.449   6.1136  165.179   6.9744  127.339   2.4005  128.371   2.7165 -1.032753 3.625171 
1 1 1    5   17   36 o  101.503   2.0446  103.680   4.0921  101.686   6.3089  105.128   5.3764  100.626   3.1348  102.379   2.6257 -1.753265 4.089208 
1 1 1    5   17   37 o   77.898   2.4894   60.991   3.8731   56.750   5.4118   65.443   5.5456   75.114   3.6024   80.683   3.4366 -5.568977 4.978720 
1 1 1    5   17   38 o   46.018   3.8339   21.678   3.4848   22.972   4.6681   20.051   5.2372   47.643   4.8991   44.392   5.8987 3.250729 7.667867 
1 1 1    5   17   39 o   23.716   6.3045   3.9716   3.5916   6.5901   7.2809   3.1295   4.1289   27.378   10.092   20.053   7.5587 7.324381 12.60906 
1 1 1    5   17   40 o   38.458   4.3403   15.542   3.1931   11.985   4.4674   19.258   4.5656   33.467   6.9100   43.448   5.2541 -9.980824 8.680663 
1 1 1    5   17   41 o   74.922   2.7961   56.923   4.1890   57.086   5.8746   56.753   5.9750   75.042   3.9142   74.802   3.9939 0.2399979 5.592175 
1 1 1    5   17   42 o   74.038   2.3940   55.804   3.5236   50.789   5.1030   60.374   4.8713   70.781   3.6048   77.296   3.1511 -6.514748 4.787910 
1 1 1    5   17   43 o   72.212   2.5851   53.331   3.6947   51.292   5.5798   54.922   4.9305   70.874   3.9364   73.549   3.3518 -2.674942 5.170131 
1 1 1    5   17   44 o   59.054   3.2109   35.964   3.7921   36.167   5.3923   35.765   5.3339   59.214   4.5532   58.894   4.5284 0.3204918 6.421707 
1 1 1    5   17   45 o   29.865   5.5723   10.539   3.8156   15.908   5.0598   3.4611   5.8098   37.982   6.9167   21.748   8.7385 16.23489 11.14463 
1 1 1    5   17   46 o   50.776   4.4838   27.923   4.5022   22.953   6.2262   33.369   6.5179   45.743   6.8057   55.809   5.8395 -10.06607 8.967551 
1 1 1    5   17   47 o   26.505   6.1972   7.2466   4.4498   0.2841   6.2885   14.229   6.2973   19.081   8.4224   33.929   9.0931 -14.84805 12.39447 
1 1 1    5   17   48 f   20.341   6.0724   2.7558   4.2463   2.0614   6.1284   3.3970   5.8890   19.886   8.5470   20.797   8.6282 -0.9115086 12.14482 
1 1 1    5   17   49 o   17.128   5.5250  -2.2774   4.3622   2.2160   6.1883  -6.7157   6.1501   19.714   8.5326   14.541   7.0213 5.173563 11.05004 
1 1 1    5   17   50 o   20.657   6.1871   3.3169   4.4418   1.6345   6.0831   5.2383   6.5010   19.039   8.3499   22.275   9.1325 -3.235825 12.37426 
1 1 1    5   17   51 o   18.915   5.9483   1.4214   4.5252   0.8625   6.3583   1.9949   6.4417   18.486   8.2893   19.344   8.5333 -0.8582115 11.89661 
1 1 1    5   18    0 o  229.410   1.9244  525.393   8.8096  544.518   12.948  508.908   12.021  233.288   2.7760  225.532   2.6658 0.000000 0.000000 
1 1 1    5   18    1 o   57.975   2.5407   33.997   2.3550   34.251   2.6374   33.000   5.2311   58.521   2.2534   57.430   4.5543 1.090946 5.081338 
1 1 1    5   18    2 o  303.444   1.7556  920.943   10.564  921.023   14.052  920.838   16.020  303.462   2.3152  303.425   2.6398 0.3686523E-01 3.511230 
1 1 1    5   18    3 o  298.630   1.6199  891.156   9.6687  872.214   13.380  911.856   13.987  295.313   2.2654  301.948   2.3162 -6.635468 3.239869 
1 1 1    5   18    4 o  366.409   1.9080  1342.76   13.981  1336.38   19.673  1349.28   19.874  365.530   2.6910  367.289   2.7056 -1.759094 3.815945 
1 1 1    5   18    5 f  261.707   1.4802  684.511   7.7435  670.517   10.747  699.620   11.167  258.928   2.0753  264.487   2.1111 -5.558960 2.960329 
1 1 1    5   18    6 o  275.183   1.6968  758.002   9.1873  760.863   11.976  753.911   14.322  275.819   2.1710  274.547   2.6083 1.271454 3.393603 
1 1 1    5   18    7 o  451.566   2.8411  2038.68   24.255  2044.58   41.818  2035.69   29.776  452.022   4.6257  451.110   3.3003 0.9112549 5.682293 
1 1 1    5   18    8 o  625.530   4.9681  3868.46   48.823  4001.32  112.732  3837.79   54.166  631.752   8.9222  619.309   4.3731 12.44318 9.936291 
1 1 1    5   18    9 o  425.011   2.7084  1803.81   21.745  1817.60   37.596  1796.87   26.655  426.197   4.4107  423.826   3.1446 2.370758 5.416856 
1 1 1    5   18   10 o  289.027   2.0493  836.463   11.260  832.826   19.159  838.382   13.916  288.534   3.3201  289.521   2.4033 -0.9860840 4.098671 
1 1 1    5   18   11 f  200.680   1.9040  404.147   7.6112  384.683   11.108  421.376   10.450  196.107   2.8320  205.252   2.5457 -9.145294 3.808003 
1 1 1    5   18   12 o  177.264   1.7562  315.131   5.9195  311.579   10.049  317.018   7.3254  176.492   2.8468  178.037   2.0573 -1.545578 3.512367 
1 1 1    5   18   13 o  208.830   1.8382  436.337   7.2293  435.821   12.549  436.593   8.8442  208.729   3.0061  208.931   2.1165 -0.2021790 3.676485 
1 1 1    5   18   14 f  417.526   3.0986  1743.92   25.866  1773.57   37.171  1716.09   36.016  420.962   4.4150  414.090   4.3489 6.871826 6.197196 
1 1 1    5   18   15 o  536.398   3.1531  2878.47   33.808  2930.89   48.766  2829.95   46.912  541.091   4.5063  531.704   4.4114 9.387451 6.306157 
1 1 1    5   18   16 o  260.402   1.9009  677.341   9.8864  697.206   14.442  659.823   13.562  263.988   2.7354  256.817   2.6404 7.170868 3.801878 
1 1 1    5   18   17 f  338.259   2.4641  1150.12   16.394  1116.37   25.420  1174.16   21.451  333.966   3.8058  342.552   3.1310 -8.586304 4.928229 
1 1 1    5   18   18 o   98.088   1.4080   95.573   2.7520  104.393   4.1115   88.415   3.7042  102.159   2.0123   94.017   1.9700 8.141975 2.816031 
1 1 1    5   18   19 o  120.704   1.3902  145.099   3.3337  151.061   5.0543  140.508   4.4354  122.888   2.0565  118.521   1.8711 4.366798 2.780327 
1 1 1    5   18   20 o  206.494   1.5157  426.985   6.2259  430.707   8.4006  422.449   9.2737  207.498   2.0243  205.491   2.2565 2.007584 3.031378 
1 1 1    5   18   21 o  242.240   1.7108  581.255   7.9968  609.226   13.319  565.487   9.9999  246.733   2.6990  237.746   2.1031 8.987213 3.421618 
1 1 1    5   18   22 o  187.053   1.3884  350.023   5.1938  350.989   7.3991  349.085   7.2922  187.307   1.9751  186.799   1.9519 0.5075989 2.776873 
1 1 1    5   18   23 o  389.967   2.5762  1526.65   18.894  1533.61   23.111  1512.60   32.812  391.415   2.9522  388.518   4.2227 2.896393 5.152372 
1 1 1    5   18   24 o  163.684   1.5351  267.974   5.0221  264.745   6.9626  271.475   7.2508  162.658   2.1403  164.709   2.2011 -2.051361 3.070107 
1 1 1    5   18   25 o  253.890   1.5713  644.980   7.9780  634.016   11.200  656.273   11.367  251.700   2.2249  256.080   2.2195 -4.380219 3.142605 
1 1 1    5   18   26 o  167.430   1.8059  281.925   5.8526  285.917   7.4254  275.376   9.5096  169.025   2.1965  165.834   2.8672 3.190643 3.611874 
1 1 1    5   18   27 o  203.533   1.5713  415.142   6.3323  411.030   9.6366  418.267   8.4005  202.631   2.3779  204.435   2.0546 -1.803772 3.142533 
1 1 1    5   18   28 o   42.378   3.0780   18.039   2.6072   17.565   3.7178   18.497   3.6573   41.827   4.4443   42.930   4.2596 -1.103046 6.155980 
1 1 1    5   18   29 o  186.739   1.6683  348.159   6.2171  362.923   9.1642  335.569   8.4622  190.393   2.4067  183.086   2.3110 7.307159 3.336569 
1 1 1    5   18   30 o  131.818   1.7501  173.483   4.3952  175.739   7.4743  172.291   5.4340  132.443   2.8217  131.193   2.0710 1.249222 3.500150 
1 1 1    5   18   31 o  223.642   1.5559  500.855   6.9576  497.287   9.9343  504.289   9.7474  222.857   2.2288  224.428   2.1716 -1.570801 3.111856 
1 1 1    5   18   32 o  135.202   1.5596  182.658   4.2102  189.471   6.1738  176.736   5.7565  137.550   2.2442  132.853   2.1665 4.696564 3.119296 
1 1 1    5   18   33 o   78.147   2.3274   60.969   3.5969   59.252   4.7159   63.357   5.5615   76.857   3.0680   79.438   3.5006 -2.581039 4.654736 
1 1 1    5   18   34 o  135.868   1.6178  184.878   4.3931  186.225   6.3411  183.636   6.0921  136.339   2.3255  135.396   2.2497 0.9430237 3.235591 
1 1 1    5   18   35 o   89.910   2.1369   81.043   3.8375   79.928   5.2771   82.294   5.5906   89.261   2.9560   90.559   3.0867 -1.298393 4.273852 
1 1 1    5   18   36 o   90.298   2.1628   81.992   3.8963   83.900   5.3623   79.858   5.6709   91.427   2.9326   89.169   3.1799 2.258545 4.325677 
1 1 1    5   18   37 o   70.386   2.5750   49.105   3.5931   55.729   5.5479   44.319   4.7157   74.402   3.7283   66.369   3.5526 8.032280 5.149920 
1 1 1    5   18   38 o   49.770   3.6074   25.186   3.5436   24.609   5.4357   25.612   4.6732   49.215   5.5223   50.324   4.6431 -1.108734 7.214859 
1 1 1    5   18   39 o   30.997   5.3110   10.463   3.2933   12.604   4.5211   8.0440   4.8068   34.450   6.8040   27.544   8.1568 6.905714 10.62205 
1 1 1    5   18   40 o   18.667   5.1808   1.0892   3.0817   4.9993   4.4957  -2.3766   4.2325   22.800   7.9761   14.534   6.6140 8.266071 10.36165 
1 1 1    5   18   41 o   53.869   3.2579   29.611   3.4870   29.632   4.6748   29.585   5.2353   53.952   4.3323   53.786   4.8668 0.1668930 6.515735 
1 1 1    5   18   42 o   38.367   5.4009   16.436   3.7713   17.304   4.5737   14.591   6.6657   40.885   5.5933   35.849   9.2408 5.036400 10.80174 
1 1 1    5   18   43 o   21.326   5.6423   4.0896   3.2557   3.2319   4.9187   4.7584   4.3433   20.670   8.1310   21.983   7.8248 -1.313375 11.28453 
1 1 1    5   18   44 o   24.735   5.7362   4.8541   3.7209  -0.3716   4.8538   12.302   5.7947   16.956   7.4472   32.513   8.7267 -15.55782 11.47241 
1 1 1    5   18   45 o   20.800   5.9070   3.2106   3.7256   3.1862   4.9257   3.2431   5.6951   20.355   8.0957   21.246   8.6042 -0.8908043 11.81408 
1 1 1    5   18   46 o   26.367   6.3376   8.2205   4.4329   1.9233   7.3543   11.814   5.5555   21.474   9.2979   31.261   8.6144 -9.787504 12.67512 
1 1 1    5   18   47 o   19.504   5.8988   0.8502   4.2662   4.7059   6.0901  -2.8650   5.9781   22.454   8.9783   16.554   7.6532 5.900461 11.79751 
1 1 1    5   18   48 o   22.998   6.4730   4.3039   5.2966  -7.1815   9.0251   10.338   6.5416   17.994   8.6434   28.002   9.6380 -10.00801 12.94596 
1 1 1    5   18   49 o   21.453   6.1611   3.6830   4.3919   8.1779   6.2786  -0.6235   6.1456   25.260   9.3604   17.645   8.0138 7.614328 12.32225 
1 1 1    5   18   50 o   29.879   7.7081   12.687   5.5187   11.532   6.4043   16.019   10.877   28.854   9.5406   30.905   12.109 -2.050823 15.41610 
1 1 1    5   18   51 o   21.982   6.0914   4.5806   4.5609   11.766   6.3675  -2.9897   6.5359   27.865   9.5132   16.100   7.6105 11.76520 12.18278 
1 1 1    5   19    0 o  119.046   2.6060  136.410   5.7387  127.716   6.8266  157.356   10.596  112.882   3.0286  125.210   4.2419 0.000000 0.000000 
1 1 1    5   19    1 o  359.094   2.0552  1284.91   14.508  1263.89   18.783  1315.99   22.843  355.475   2.6420  362.712   3.1488 -7.237640 4.110404 
1 1 1    5   19    2 o  507.025   2.7617  2564.87   27.582  2532.07   35.906  2612.10   43.082  503.100   3.5685  510.950   4.2158 -7.849945 5.523370 
1 1 1    5   19    3 o   64.373   1.5634   41.377   2.0109   39.910   2.7711   43.009   2.9226   63.169   2.1934   65.576   2.2284 -2.406742 3.126745 
1 1 1    5   19    4 o  445.173   2.2625  1982.32   20.143  1972.84   28.309  1992.05   28.667  444.095   3.1873  446.251   3.2120 -2.155426 4.525002 
1 1 1    5   19    5 o  699.614   3.7018  4897.81   51.281  4906.85   78.273  4891.01   67.876  700.136   5.5899  699.092   4.8546 1.043884 7.403624 
1 1 1    5   19    6 o  379.681   1.9749  1441.91   14.996  1448.33   21.276  1435.57   21.141  380.521   2.7957  378.841   2.7902 1.679474 3.949776 
1 1 1    5   19    7 o  577.363   3.5444  3321.35   38.423  3379.44   67.395  3293.37   46.769  581.006   5.7999  573.721   4.0759 7.284668 7.088830 
1 1 1    5   19    8 o   87.588   3.0573   75.347   3.9908   78.902   9.8889   74.655   4.3618   88.781   5.5693   86.394   2.5243 2.386848 6.114662 
1 1 1    5   19    9 o  397.098   2.5708  1576.63   19.334  1580.45   33.210  1574.67   23.779  397.434   4.1780  396.762   2.9966 0.6721497 5.141526 
1 1 1    5   19   10 o  417.743   2.8350  1751.69   23.436  1705.49   35.587  1787.07   31.142  412.846   4.3100  422.641   3.6843 -9.794373 5.670084 
1 1 1    5   19   11 o  205.723   1.8103  423.917   7.0783  421.381   12.043  425.256   8.7489  205.244   2.9339  206.201   2.1215 -0.9565277 3.620509 
1 1 1    5   19   12 o  164.335   1.7562  269.216   5.5066  273.148   9.3400  267.121   6.8175  165.246   2.8261  163.424   2.0858 1.821655 3.512476 
1 1 1    5   19   13 o  124.661   2.0045  155.695   4.9391  153.911   7.5651  157.020   6.5205  124.034   3.0496  125.288   2.6022 -1.253723 4.008954 
1 1 1    5   19   14 o  308.536   2.1689  954.142   12.694  947.050   21.679  957.843   15.660  307.636   3.5234  309.436   2.5304 -1.799377 4.337884 
1 1 1    5   19   15 o  308.404   2.3008  951.032   13.902  955.283   22.017  948.214   17.928  308.957   3.5632  307.851   2.9118 1.105743 4.601569 
1 1 1    5   19   16 o  390.613   2.7204  1526.11   20.774  1532.64   33.107  1521.87   26.681  391.262   4.2308  389.964   3.4209 1.298309 5.440791 
1 1 1    5   19   17 o  145.643   1.8000  211.865   5.2254  216.301   7.7480  208.165   7.0772  147.037   2.6347  144.250   2.4531 2.787109 3.599919 
1 1 1    5   19   18 o  177.295   1.5244  313.146   5.2112  309.631   6.5332  319.295   8.6404  175.941   1.8566  178.650   2.4183 -2.708694 3.048775 
1 1 1    5   19   19 o   87.946   1.4477   77.407   2.5412   77.908   3.4906   76.841   3.7066   88.251   1.9777   87.642   2.1146 0.6086044 2.895328 
1 1 1    5   19   20 o  209.568   1.5160  439.844   6.3067  443.168   8.4369  435.635   9.4946  210.472   2.0043  208.664   2.2751 1.808640 3.032027 
1 1 1    5   19   21 o  197.335   1.8460  388.394   6.5269  392.638   12.415  386.773   7.6729  198.045   3.1344  196.624   1.9512 1.420151 3.692063 
1 1 1    5   19   22 o   95.600   1.6152   91.466   3.0875   92.807   4.3442   90.098   4.3890   96.308   2.2554   94.891   2.3127 1.417328 3.230325 
1 1 1    5   19   23 o  184.904   1.4879  342.844   5.4671  349.062   7.3641  335.207   8.1603  186.783   1.9713  183.025   2.2293 3.757904 2.975870 
1 1 1    5   19   24 o   58.553   2.5230   34.452   2.7955   34.662   3.4417   34.044   4.7922   58.836   2.9248   58.271   4.1119 0.5647240 5.046070 
1 1 1    5   19   25 f   76.588   1.8457   58.977   2.8097   61.452   3.8177   56.053   4.1502   78.354   2.4362   74.822   2.7734 3.532036 3.691423 
1 1 1    5   19   26 o  202.977   1.6342  412.123   6.6303  404.945   9.1908  419.913   9.5744  201.138   2.2847  204.817   2.3373 -3.679062 3.268466 
1 1 1    5   19   27 o  181.040   1.4271  328.026   5.1672  327.068   7.3156  328.979   7.2995  180.776   2.0234  181.304   2.0131 -0.5280304 2.854225 
1 1 1    5   19   28 f  143.551   1.5478  206.663   4.3872  203.731   6.7399  208.819   5.7791  142.654   2.3623  144.447   2.0004 -1.793320 3.095514 
1 1 1    5   19   29 o  153.244   1.5349  235.493   4.6952  243.871   6.5184  226.460   6.7687  156.087   2.0880  150.400   2.2502 5.686829 3.069766 
1 1 1    5   19   30 o  151.491   1.4845  229.868   4.4932  226.848   6.4768  232.670   6.2385  150.527   2.1514  152.455   2.0460 -1.927826 2.968935 
1 1 1    5   19   31 o   50.459   3.3611   23.783   3.2662   33.637   5.5950   18.689   4.0228   57.815   4.8387   43.104   4.6663 14.71058 6.722198 
1 1 1    5   19   32 o   86.874   1.9278   75.218   3.3355   85.642   4.9075   66.268   4.5473   92.441   2.6544   81.306   2.7964 11.13500 3.855617 
1 1 1    5   19   33 o   58.658   3.0117   35.069   3.4534   37.011   4.5102   32.317   5.3690   60.691   3.7158   56.626   4.7408 4.064682 6.023420 
1 1 1    5   19   34 o  104.238   1.8229  108.876   3.7906  109.021   5.5653  108.751   5.1772  104.295   2.6681  104.181   2.4847 0.1136169 3.645854 
1 1 1    5   19   35 o  139.470   2.0076  193.916   5.5305  187.407   7.2184  203.166   8.6057  136.688   2.6405  142.252   3.0248 -5.563278 4.015184 
1 1 1    5   19   36 o   24.615   5.2855   5.7490   3.0403   9.5853   4.4576   2.4121   4.1573   29.998   7.4534   19.231   7.4963 10.76689 10.57104 
1 1 1    5   19   37 o   56.734   3.6540   32.321   4.0842   34.317   6.4280   30.970   5.2890   58.135   5.5285   55.334   4.7792 2.801556 7.307909 
1 1 1    5   19   38 o   54.510   3.0492   30.029   3.3238   29.877   4.7335   30.178   4.6683   54.368   4.3531   54.652   4.2709 -0.2839088 6.098416 
1 1 1    5   19   39 o   44.879   3.6494   20.591   3.2631   18.663   4.6343   22.486   4.5954   42.746   5.4207   47.012   4.8874 -4.266426 7.298730 
1 1 1    5   19   40 o   39.844   4.7945   16.761   3.5494   16.807   5.9779   16.736   4.4111   39.313   7.8808   40.374   5.4628 -1.060993 9.589064 
1 1 1    5   19   41 o   79.695   2.2132   63.966   3.5217   67.869   5.1632   60.571   4.8158   81.956   3.1500   77.434   3.1096 4.521271 4.426322 
1 1 1    5   19   42 o   36.996   5.0183   14.823   3.5204   14.045   4.5388   15.998   5.5774   35.983   6.5490   38.009   7.6055 -2.025715 10.03660 
1 1 1    5   19   43 o   69.959   2.8277   50.335   3.9290   43.863   5.5764   56.714   5.5367   65.361   4.2659   74.558   3.7131 -9.196686 5.655466 
1 1 1    5   19   44 o   30.434   7.0740   10.363   4.8130   9.0814   5.9844   12.710   8.0990   28.265   9.2226   32.604   10.729 -4.339272 14.14805 
1 1 1    5   19   45 o   16.854   5.4342  -2.3178   4.0579  -0.9503   5.9561  -3.5024   5.5436   17.975   8.0424   15.733   7.3103 2.242743 10.86834 
1 1 1    5   19   46 o   28.541   6.8670   9.6735   4.5990   12.136   7.4310   8.1450   5.8551   30.819   10.277   26.263   9.1106 4.555782 13.73390 
1 1 1    5   19   47 o   26.190   6.3606   8.0472   4.2266   11.877   6.0745   4.4532   5.8848   30.524   9.1962   21.857   8.7897 8.667377 12.72114 
1 1 1    5   19   48 o   38.987   5.1595   15.791   3.9183   6.8181   4.8256   33.156   6.7130   23.652   8.2646   54.322   6.1788 -30.66994 10.31902 
1 1 1    5   19   49 o   18.206   5.7382  -0.2504   4.3900  -3.8503   6.1944   3.3821   6.2224   15.849   7.4650   20.563   8.7169 -4.713730 11.47648 
1 1 1    5   19   50 o   18.213   5.8080   0.1119   4.5136   1.4806   6.2176  -1.4131   6.5630   18.949   8.3680   17.476   8.0564 1.472830 11.61590 
1 1 1    5   20    0 o  398.698   3.6728  1594.05   27.329  1599.34   33.189  1582.91   48.162  399.796   4.1517  397.599   6.0598 0.000000 0.000000 
1 1 1    5   20    1 o  379.494   1.9830  1440.36   15.049  1428.94   21.112  1452.16   21.458  377.965   2.7929  381.022   2.8158 -3.057495 3.965990 
1 1 1    5   20    2 o  320.864   2.0096  1029.37   12.880  1021.35   17.739  1038.31   18.730  319.545   2.7757  322.183   2.9067 -2.638336 4.019174 
1 1 1    5   20    3 o  237.629   1.5086  565.418   7.1325  558.128   10.608  571.433   9.6355  236.227   2.2453  239.031   2.0155 -2.803162 3.017262 
1 1 1    5   20    4 o  130.020   1.1994  169.046   3.1186  172.583   4.4365  165.591   4.3846  131.365   1.6886  128.676   1.7037 2.688400 2.398783 
1 1 1    5   20    5 o  430.898   2.2037  1856.01   18.982  1898.96   27.363  1816.17   26.356  435.699   3.1401  426.097   3.0927 9.601685 4.407391 
1 1 1    5   20    6 o  446.132   2.2750  1991.03   20.299  1995.40   28.702  1986.66   28.713  446.622   3.2132  445.642   3.2216 0.9799194 4.550071 
1 1 1    5   20    7 o  339.925   3.0649   0.0000   0.0000  ?   ?   1155.85   20.837  ?   ?   339.925   3.0649      ?      ? 
1 1 1    5   20    8 o  274.764   2.0004  753.551   10.455  760.358   17.825  749.981   12.908  275.697   3.2327  273.832   2.3570 1.864807 4.000748 
1 1 1    5   20    9 o  482.570   3.0194  2341.02   27.745  2294.80   46.852  2365.99   34.432  478.835   4.8923  486.305   3.5401 -7.469513 6.038754 
1 1 1    5   20   10 o  138.501   2.1740  192.027   5.9773  192.989   7.9914  190.805   9.0054  138.898   2.8767  138.104   3.2604 0.7942352 4.348057 
1 1 1    5   20   11 o  183.719   1.8789  335.206   6.7442  348.764   10.857  326.688   8.6060  186.716   2.9073  180.722   2.3810 5.994629 3.757863 
1 1 1    5   20   12 o  167.725   1.8331  280.877   6.0153  283.991   9.5816  278.850   7.7281  168.485   2.8435  166.965   2.3143 1.520004 3.666223 
1 1 1    5   20   13 o  271.756   2.0335  733.871   10.415  753.742   18.175  724.154   12.709  274.455   3.3110  269.057   2.3618 5.398193 4.067051 
1 1 1    5   20   14 o   74.822   2.6881   58.220   3.7755   49.188   6.2831   63.324   4.7233   70.090   4.4822   79.554   2.9686 -9.464493 5.376113 
1 1 1    5   20   15 o  221.537   2.3474  490.091   8.5247  492.981   18.471  489.309   9.6093  221.905   4.1619  221.169   2.1724 0.7360077 4.694715 
1 1 1    5   20   16 o  148.224   1.9797  219.121   5.7019  222.765   9.2670  216.901   7.2331  149.203   3.1055  147.245   2.4561 1.958359 3.959398 
1 1 1    5   20   17 o  119.939   2.1888  146.414   5.0070  135.488   8.2920  152.683   6.2813  116.343   3.5636  123.535   2.5423 -7.191345 4.377538 
1 1 1    5   20   18 o  262.210   1.9094  687.714   10.007  695.081   14.451  680.928   13.869  263.556   2.7416  260.864   2.6584 2.691925 3.818813 
1 1 1    5   20   19 o  225.690   2.0468  509.370   9.0194  507.821   11.555  511.785   14.429  225.272   2.5647  226.108   3.1906 -0.8357239 4.093655 
1 1 1    5   20   20 o  247.059   1.5144  610.623   7.4819  614.336   10.683  607.049   10.482  247.795   2.1557  246.323   2.1276 1.472427 3.028825 
1 1 1    5   20   21 o  151.161   1.3222  228.601   3.9971  230.155   5.6365  227.029   5.6692  151.678   1.8580  150.644   1.8817 1.034531 2.644421 
1 1 1    5   20   22 o  334.725   2.1714  1121.79   14.519  1122.67   21.054  1121.00   20.049  334.839   3.1438  334.612   2.9959 0.2272949 4.342700 
1 1 1    5   20   23 o  242.452   1.7940  587.936   8.6850  580.448   11.914  596.427   12.687  240.812   2.4737  244.092   2.5988 -3.280228 3.587930 
1 1 1    5   20   24 o  170.118   1.7513  285.551   5.4592  279.587   6.4910  299.965   10.091  167.159   1.9416  173.078   2.9152 -5.919556 3.502586 
1 1 1    5   20   25 o  225.763   1.5865  510.469   7.1125  507.340   10.698  512.948   9.5214  225.130   2.3761  226.395   2.1028 -1.265030 3.172942 
1 1 1    5   20   26 f  113.978   1.6459  130.332   3.6823  128.559   5.7717  131.549   4.7819  113.311   2.5469  114.645   2.0855 -1.334221 3.291781 
1 1 1    5   20   27 o   44.599   2.9856   20.199   2.6308   17.235   3.8145   22.887   3.6330   41.427   4.6040   47.771   3.8025 -6.344566 5.971231 
1 1 1    5   20   28 o  201.355   1.5773  406.002   6.3204  407.187   8.5310  404.560   9.4102  201.691   2.1149  201.018   2.3406 0.6733246 3.154559 
1 1 1    5   20   29 o   83.430   1.8348   69.811   3.0574   66.341   4.3540   73.187   4.2943   81.378   2.6752   85.483   2.5118 -4.104630 3.669563 
1 1 1    5   20   30 o  290.630   1.7413  846.028   10.121  841.162   14.341  850.857   14.286  289.795   2.4743  291.465   2.4507 -1.669800 3.482540 
1 1 1    5   20   31 o   75.399   2.3970   57.346   3.4240   56.094   5.8388   58.003   4.2271   74.726   3.9068   76.072   2.7783 -1.346245 4.793986 
1 1 1    5   20   32 o  137.105   1.5679  188.191   4.2971  191.273   6.1962  185.335   5.9646  138.184   2.2420  136.027   2.1924 2.156448 3.135820 
1 1 1    5   20   33 o   78.282   2.1581   61.503   3.3767   59.322   4.7949   63.649   4.7561   76.899   3.1176   79.665   2.9850 -2.765778 4.316274 
1 1 1    5   20   34 o  127.419   2.0627  165.441   4.9937  171.503   6.2274  154.523   8.3580  130.812   2.3803  124.027   3.3694 6.784492 4.125388 
1 1 1    5   20   35 o  131.578   1.8276  172.799   4.7673  167.665   6.2963  179.698   7.2980  129.320   2.4344  133.836   2.7265 -4.516403 3.655146 
1 1 1    5   20   36 o   44.407   3.5577   20.103   3.1272   16.869   4.4307   23.314   4.4145   40.778   5.4328   48.036   4.5949 -7.258636 7.115343 
1 1 1    5   20   37 o   27.502   5.6523   8.0083   3.2751   7.6961   5.0312   8.2380   4.3145   27.188   8.4057   27.816   7.5591 -0.6286964 11.30465 
1 1 1    5   20   38 o   41.276   3.8316   17.366   3.1612   17.068   4.5243   17.650   4.4188   40.915   5.5289   41.638   5.3063 -0.7231750 7.663283 
1 1 1    5   20   39 o   25.058   5.5127   6.5302   3.0553   7.6859   4.5400   5.5734   4.1307   26.760   7.9277   23.355   7.6622 3.404928 11.02532 
1 1 1    5   20   40 o   22.355   5.0067   4.9362   2.8203   8.1033   3.7493   0.8085   4.2803   27.330   6.8632   17.379   7.2915 9.950584 10.01347 
1 1 1    5   20   41 o   27.737   5.2792   8.4443   3.0094   9.5944   4.2813   7.3211   4.2310   29.543   7.2826   25.931   7.6448 3.612597 10.55838 
1 1 1    5   20   42 o   33.818   5.5990   12.581   3.7151   15.734   5.6751   10.216   4.9145   37.532   7.8180   30.104   8.0170 7.427467 11.19794 
1 1 1    5   20   43 o   20.338   5.9455   2.3635   3.8999   3.2470   4.9359   0.8954   6.3624   20.539   8.1244   20.137   8.6828 0.4016762 11.89104 
1 1 1    5   20   44 o   24.974   6.6200   6.2709   4.2345   6.3818   5.0407   6.0050   7.8055   24.321   8.4517   25.626   10.191 -1.304319 13.23992 
1 1 1    5   20   45 o   19.045   5.3540  -3.3007   4.0938 -15.6769   5.8835   8.3150   5.6999   11.534   5.8008   26.556   9.0007 -15.02165 10.70803 
1 1 1    5   20   46 o   22.626   5.7869   4.5900   3.8895   9.5912   5.2487  -1.5013   5.7926   28.106   8.5644   17.145   7.7847 10.96179 11.57376 
1 1 1    5   20   47 o   29.342   6.5167   11.186   4.3565   13.571   6.1125   8.7233   6.2107   32.412   9.0735   26.273   9.3563 6.139502 13.03342 
1 1 1    5   20   48 o   18.000   5.7153  -0.0990   4.3271   1.4929   5.9375  -1.9021   6.3191   18.896   8.2685   17.103   7.8924 1.793182 11.43062 
1 1 1    5   20   49 o   19.076   6.2266  -0.7480   5.2357  -0.4108   9.2878  -0.9051   6.3389   20.566   9.5199   17.586   8.0281 2.979538 12.45311 
1 1 1    5   20   50 o   20.950   6.3506   3.4989   5.2583  -5.2610   9.0888   7.9061   6.4467   17.870   8.6058   24.030   9.3414 -6.159447 12.70126 
1 1 1    5   21    0 o  515.216   3.6667  2656.40   37.774  2645.88   53.217  2667.08   53.626  514.189   5.1760  516.244   5.1951 0.000000 0.000000 
1 1 1    5   21    1 o  625.238   3.7916  3917.01   44.767  3900.71   77.224  3925.26   54.940  624.158   6.1862  626.318   4.3859 -2.160095 7.583257 
1 1 1    5   21    2 o  110.643   1.2866  122.411   2.8464  121.481   3.9767  123.387   4.0759  110.213   1.8041  111.074   1.8348 -0.8609695 2.573166 
1 1 1    5   21    3 o  300.771   1.8199  904.291   10.785  901.695   14.082  907.975   16.774  300.255   2.3450  301.287   2.7838 -1.032440 3.639827 
1 1 1    5   21    4 o  269.507   1.5479  726.122   8.3404  714.033   11.614  738.996   11.985  267.193   2.1733  271.822   2.2046 -4.629852 3.095718 
1 1 1    5   21    5 f  115.481   1.2701  133.401   2.9279  133.822   4.0215  132.926   4.2710  115.675   1.7383  115.287   1.8524 0.3887177 2.540243 
1 1 1    5   21    6 o  165.099   1.4207  272.967   4.6846  286.900   6.5854  258.694   6.6654  169.370   1.9441  160.827   2.0722 8.542587 2.841418 
1 1 1    5   21    7 o  258.825   1.9489  671.239   10.052  655.511   14.761  684.842   13.727  255.989   2.8832  261.661   2.6231 -5.671524 3.897893 
1 1 1    5   21    8 o   91.221   2.2114   82.545   3.8699   85.698   6.5200   80.830   4.8085   92.549   3.5224   89.892   2.6746 2.657211 4.422798 
1 1 1    5   21    9 o  375.502   2.6282  1414.14   19.511  1389.14   29.811  1432.88   25.805  372.572   4.0007  378.431   3.4095 -5.859467 5.256484 
1 1 1    5   21   10 o  177.069   1.8304  312.552   6.3463  318.949   10.106  308.387   8.1546  178.554   2.8300  175.585   2.3221 2.969284 3.660781 
1 1 1    5   21   11 o  110.649   1.9606  119.423   4.1664  133.251   7.1053  112.176   5.1436  115.403   3.0785  105.895   2.4286 9.507423 3.921111 
1 1 1    5   21   12 o  135.299   1.8336  183.405   4.7094  182.278   8.0330  183.995   5.8132  134.973   2.9758  135.626   2.1431 -0.6523590 3.667174 
1 1 1    5   21   13 o  225.348   1.8780  510.310   8.0411  500.764   13.645  515.389   9.9530  223.710   3.0497  226.986   2.1924 -3.276276 3.755982 
1 1 1    5   21   14 o  265.893   2.5204  705.638   10.982  711.020   23.815  704.185   12.377  266.469   4.4687  265.316   2.3325 1.153473 5.040793 
1 1 1    5   21   15 o   76.076   2.4951   58.711   3.5696   55.584   6.1265   60.318   4.3921   74.510   4.1112   77.643   2.8284 -3.133049 4.990214 
1 1 1    5   21   16 o   82.758   2.4298   68.693   3.7053   68.195   6.6894   68.913   4.4504   82.526   4.0529   82.990   2.6813 -0.4642792 4.859589 
1 1 1    5   21   17 o  189.329   1.8220  359.757   6.5115  355.394   11.218  361.974   7.9964  188.441   2.9766  190.217   2.1019 -1.775940 3.643912 
1 1 1    5   21   18 o  311.523   2.0954  969.978   13.040  998.818   18.998  944.283   17.932  315.891   3.0070  307.155   2.9191 8.736389 4.190851 
1 1 1    5   21   19 o  124.088   2.1062  154.605   5.0785  156.181   6.4757  152.088   8.1851  124.926   2.5918  123.249   3.3206 1.677071 4.212307 
1 1 1    5   21   20 o  302.881   1.7161  917.370   10.391  937.276   14.980  898.914   14.425  306.043   2.4474  299.718   2.4064 6.325012 3.432244 
1 1 1    5   21   21 o  167.396   1.7747  279.147   5.2948  277.587   6.2023  283.338   10.167  166.570   1.8618  168.222   3.0219 -1.651993 3.549339 
1 1 1    5   21   22 o  126.494   1.7014  159.095   4.1920  164.722   6.7977  155.641   5.3252  128.275   2.6496  124.713   2.1350 3.562500 3.402749 
1 1 1    5   21   23 f   74.786   1.7810   56.224   2.6364   57.777   3.5138   54.223   3.9878   75.979   2.3124   73.594   2.7094 2.384964 3.561993 
1 1 1    5   21   24 o   64.224   1.9136   41.407   2.4513   44.276   3.4340   38.426   3.5002   66.502   2.5819   61.946   2.8252 4.556118 3.827268 
1 1 1    5   21   25 o  126.414   1.7767  159.748   4.4833  156.111   6.1244  163.948   6.5808  124.870   2.4523  127.959   2.5714 -3.088570 3.553332 
1 1 1    5   21   26 o   59.189   2.2671   35.170   2.6784   32.926   3.8134   37.354   3.7628   57.318   3.3265   61.060   3.0812 -3.742340 4.534259 
1 1 1    5   21   27 o   99.621   1.5893   99.340   3.1637   99.133   4.3791   99.565   4.5757   99.515   2.2002   99.727   2.2941 -0.2122650 3.178667 
1 1 1    5   21   28 o  103.258   1.6894  106.320   3.4550  103.671   4.5530  109.915   5.3050  101.758   2.2372  104.759   2.5320 -3.001793 3.378748 
1 1 1    5   21   29 o  169.864   1.4623  288.867   4.9674  288.263   7.0764  289.455   6.9745  169.687   2.0851  170.041   2.0508 -0.3535767 2.924666 
1 1 1    5   21   30 o   82.942   2.0260   69.306   3.3238   71.551   4.4273   66.407   5.0316   84.504   2.6196   81.379   3.0915 3.125214 4.052082 
1 1 1    5   21   31 o   99.982   1.7707  100.150   3.5401  102.965   5.0419   97.413   4.9717  101.369   2.4869   98.596   2.5213 2.773682 3.541408 
1 1 1    5   21   32 o  169.185   1.7328  286.677   5.6906  287.438   9.2422  286.212   7.2220  169.324   2.7291  169.046   2.1361 0.2780609 3.465700 
1 1 1    5   21   33 o   88.919   1.9891   79.117   3.5336   83.988   5.1273   74.712   4.8766   91.521   2.8011   86.317   2.8248 5.204132 3.978183 
1 1 1    5   21   34 o  166.647   2.1295  274.562   6.8200  264.107   8.4632  293.928   11.518  162.273   2.6077  171.021   3.3673 -8.747757 4.258993 
1 1 1    5   21   35 o   99.780   1.8751   99.900   3.7408   96.850   5.2772  102.980   5.3033   98.245   2.6858  101.315   2.6172 -3.070099 3.750105 
1 1 1    5   21   36 o   57.181   3.1948   33.110   3.6452   31.498   5.2475   34.613   5.0674   55.809   4.7013   58.553   4.3272 -2.744499 6.389613 
1 1 1    5   21   37 o   44.221   3.7058   19.873   3.2754   19.752   4.7082   19.985   4.5595   44.078   5.3408   44.364   5.1387 -0.2862358 7.411535 
1 1 1    5   21   38 o   71.671   2.5599   51.835   3.6332   51.570   4.8071   52.189   5.5485   71.506   3.3613   71.837   3.8619 -0.3303070 5.119853 
1 1 1    5   21   39 o   17.987   4.9680   0.0161   3.0383  -5.1312   4.2474   5.4102   4.3480   12.748   6.0766   23.226   7.8612 -10.47804 9.935911 
1 1 1    5   21   40 o   24.249   5.5272   6.1765   3.0586   5.4911   4.3056   6.8747   4.3457   23.205   7.8227   25.293   7.8104 -2.088091 11.05433 
1 1 1    5   21   41 o   26.784   5.6265   7.4295   3.2888   11.195   5.1681   4.8667   4.2636   31.489   8.1464   22.078   7.7632 9.411421 11.25304 
1 1 1    5   21   42 o   82.944   2.5065   69.886   4.1448   72.400   6.1523   67.798   5.6085   84.260   3.6508   81.628   3.4354 2.631371 5.012997 
1 1 1    5   21   43 f   48.050   5.8332   29.259   4.5313   33.121   5.3223   19.086   8.6387   56.573   4.7039   39.527   10.676 17.04655 11.66635 
1 1 1    5   21   44 o   57.069   4.4837   34.230   4.9894   31.019   6.2817   39.718   8.2123   53.877   5.8296   60.261   6.8139 -6.384174 8.967388 
1 1 1    5   21   45 o   17.832   5.5619  -0.3565   3.9443   1.7477   5.6039  -2.4223   5.5526   19.398   8.2495   16.266   7.4622 3.131792 11.12379 
1 1 1    5   21   46 o   15.751   5.1304  -2.8921   3.6580  -4.9288   4.7066   0.2148   5.8132   13.281   6.3462   18.220   8.0629 -4.938682 10.26082 
1 1 1    5   21   47 o   20.785   6.0912   3.6713   4.1884   5.0862   5.7688   2.0940   6.0908   21.988   8.7562   19.582   8.4700 2.406591 12.18242 
1 1 1    5   21   48 o   24.223   5.9458   5.6134   4.2526  -1.9175   5.9364   13.553   6.0951   16.573   7.6485   31.872   9.1055 -15.29905 11.89160 
1 1 1    5   21   49 o   21.448   6.4720   3.6621   5.2052  -3.3271   9.2618   6.8886   6.2930   19.245   9.0829   23.650   9.2221 -4.405401 12.94397 
1 1 1    5   22    0 o  646.769   4.5239  4185.75   58.486  4121.65   81.455  4253.96   84.027  641.664   6.3486  651.875   6.4465 0.000000 0.000000 
1 1 1    5   22    1 o  680.257   3.8717  4632.69   52.672  4636.69   74.859  4628.78   74.126  680.544   5.4999  679.971   5.4507 0.5734253 7.743323 
1 1 1    5   22    2 o  343.013   1.8440  1176.49   12.646  1161.18   17.636  1192.69   18.144  340.718   2.5881  345.308   2.6273 -4.590302 3.687914 
1 1 1    5   22    3 o  308.596   1.7018  950.841   10.491  986.730   15.294  918.940   14.419  314.086   2.4346  303.106   2.3785 10.97946 3.403625 
1 1 1    5   22    4 o  243.524   1.4681  593.155   7.1498  594.380   10.067  591.908   10.157  243.778   2.0647  243.270   2.0875 0.5078125 2.936126 
1 1 1    5   22    5 f  210.048   1.5601  441.703   6.5424  448.936   9.0328  433.721   9.4888  211.860   2.1318  208.236   2.2784 3.624039 3.120173 
1 1 1    5   22    6 o   32.901   3.2211   10.970   2.0922   9.6897   3.0970   12.045   2.8376   31.110   4.9775   34.692   4.0897 -3.582170 6.442139 
1 1 1    5   22    7 o  221.258   1.3872  489.645   6.1385  495.261   8.6964  484.067   8.6661  222.523   1.9540  219.993   1.9696 2.529495 2.774477 
1 1 1    5   22    8 o  235.420   1.9671  554.501   9.1071  554.270   14.239  554.660   11.847  235.369   3.0249  235.471   2.5156 -0.1012573 3.934226 
1 1 1    5   22    9 o  469.372   3.4459  2205.08   32.340  2260.94   46.361  2152.14   45.135  475.158   4.8785  463.586   4.8680 11.57230 6.891834 
1 1 1    5   22   10 o  131.400   1.8416  173.484   4.6909  169.637   7.5960  175.855   5.9641  130.210   2.9168  132.589   2.2491 -2.379074 3.683227 
1 1 1    5   22   11 o  433.272   2.7891  1873.82   22.791  1895.10   39.565  1863.25   27.882  435.036   4.5474  431.508   3.2307 3.527802 5.578192 
1 1 1    5   22   12 o  379.735   2.9237   0.0000   0.0000  ?   ?   1442.81   22.204  ?   ?   379.735   2.9237      ?      ? 
1 1 1    5   22   13 o  393.513   3.2979  1545.87   20.987  1559.46   46.346  1542.37   23.539  394.421   5.8751  392.606   2.9978 1.815491 6.595734 
1 1 1    5   22   14 o  293.205   2.1177  858.162   11.732  866.714   20.286  853.864   14.381  294.267   3.4469  292.142   2.4613 2.125061 4.235449 
1 1 1    5   22   15 o  177.631   1.8323  312.453   6.1223  325.230   10.758  306.332   7.4456  180.272   2.9838  174.989   2.1275 5.282928 3.664594 
1 1 1    5   22   16 o  109.451   2.8323  125.849   4.8052  110.783   10.830  129.542   5.3619  105.116   5.1514  113.785   2.3561 -8.669563 5.664677 
1 1 1    5   22   17 o  282.413   2.0887  798.964   11.134  796.347   19.227  800.284   13.657  282.021   3.4088  282.805   2.4145 -0.7839661 4.177319 
1 1 1    5   22   18 o  240.878   2.0559  581.243   9.7373  578.155   15.213  583.386   12.673  240.315   3.1653  241.442   2.6245 -1.126694 4.111840 
1 1 1    5   22   19 o   44.060   3.6447   19.404   3.1862   20.013   4.8528   18.943   4.2242   44.658   5.4333   43.463   4.8596 1.195278 7.289481 
1 1 1    5   22   20 o  165.017   1.7323  272.180   5.7099  279.218   8.3245  265.927   7.8468  167.026   2.4920  163.007   2.4069 4.018936 3.464548 
1 1 1    5   22   21 o  109.455   1.7503  118.341   3.6919  125.702   6.1855  114.268   4.6014  112.051   2.7601  106.858   2.1530 5.192825 3.500546 
1 1 1    5   22   22 o   50.566   2.1694   25.718   2.1844   27.763   3.0414   23.539   3.1394   52.656   2.8880   48.476   3.2381 4.179131 4.338882 
1 1 1    5   22   23 o  106.797   1.7514  113.381   3.5521  116.701   6.1056  111.682   4.3672  107.953   2.8279  105.641   2.0670 2.312660 3.502785 
1 1 1    5   22   24 o  133.944   1.3892  179.516   3.7207  178.125   5.2010  180.974   5.3248  133.413   1.9492  134.475   1.9799 -1.061111 2.778342 
1 1 1    5   22   25 o  102.481   2.0190  105.168   4.1360  100.521   5.7996  109.977   5.8999  100.175   2.8947  104.786   2.8152 -4.610916 4.037928 
1 1 1    5   22   26 o   99.213   1.5739   98.639   3.1192  101.286   4.3429   95.820   4.4828  100.592   2.1587   97.834   2.2910 2.757912 3.147818 
1 1 1    5   22   27 o  216.904   1.7150  471.097   7.4391  468.739   10.440  473.530   10.603  216.354   2.4127  217.454   2.4380 -1.099823 3.429980 
1 1 1    5   22   28 o   78.385   1.9143   61.545   2.9982   61.259   4.1469   61.858   4.3400   78.198   2.6515   78.573   2.7618 -0.3753662 3.828592 
1 1 1    5   22   29 o  244.047   1.5996  596.464   7.8071  593.436   11.085  599.445   10.997  243.430   2.2768  244.664   2.2474 -1.233932 3.199210 
1 1 1    5   22   30 o  114.766   1.6165  131.927   3.7042  142.298   5.2909  121.956   5.1876  119.195   2.2194  110.337   2.3508 8.858513 3.232970 
1 1 1    5   22   31 o  130.969   1.5813  171.818   4.1420  173.617   5.8806  170.046   5.8349  131.649   2.2334  130.288   2.2392 1.361420 3.162658 
1 1 1    5   22   32 o  140.333   1.9237  197.775   5.3548  194.377   8.0716  200.445   7.1564  139.232   2.8986  141.434   2.5299 -2.202026 3.847421 
1 1 1    5   22   33 o   69.715   2.4752   48.968   3.4373   50.196   4.6910   47.545   5.0510   70.679   3.3185   68.750   3.6734 1.928925 4.950392 
1 1 1    5   22   34 o   45.495   3.7709   20.718   3.3597   19.814   4.2927   22.148   5.3977   44.279   4.8473   46.712   5.7777 -2.432720 7.541743 
1 1 1    5   22   35 o   78.315   2.6124   61.741   4.0795   61.643   5.5568   61.856   6.0081   78.267   3.5499   78.362   3.8336 -0.9487915E-01 5.224764 
1 1 1    5   22   36 o   45.578   3.3546   21.099   3.0469   19.934   4.4186   22.155   4.2070   44.345   4.9820   46.810   4.4937 -2.464783 6.709255 
1 1 1    5   22   37 o   34.600   4.6493   12.378   3.1390   14.957   4.7050   10.308   4.2140   38.184   6.1609   31.015   6.9646 7.169550 9.298517 
1 1 1    5   22   38 o   57.919   2.7492   34.294   3.1478   28.671   4.4865   39.745   4.4176   53.133   4.2219   62.705   3.5225 -9.571877 5.498441 
1 1 1    5   22   39 o   20.857   5.4206   3.7538   3.0481   1.9545   4.5461   5.2234   4.1085   18.998   7.6900   22.716   7.6416 -3.718597 10.84110 
1 1 1    5   22   40 o   29.710   4.8394   9.5231   2.9756   13.651   4.2619   5.5976   4.1562   36.223   5.8829   23.198   7.6858 13.02416 9.678896 
1 1 1    5   22   41 o   21.642   6.0718   3.5581   3.8360   1.1129   6.9232   4.6414   4.6081   21.222   9.1016   22.061   8.0390 -0.8384933 12.14350 
1 1 1    5   22   42 o   25.098   5.6667   6.5686   3.4654   10.462   4.9313   2.7706   4.8708   30.244   8.0201   19.951   8.0077 10.29265 11.33342 
1 1 1    5   22   43 o   27.235   6.3428   8.2217   4.1808   11.661   5.9613   4.8929   5.8651   31.390   9.0171   23.080   8.9229 8.310501 12.68561 
1 1 1    5   22   44 o   20.788   6.2243   2.1964   4.3983   1.1140   5.6880   3.8060   6.9363   19.025   8.2065   22.552   9.3605 -3.526865 12.44855 
1 1 1    5   22   45 o   24.198   6.2451   6.5170   3.9838   8.0205   5.5358   4.9020   5.7376   25.967   8.8702   22.429   8.7934 3.538370 12.49018 
1 1 1    5   22   46 o   24.505   6.0002   7.3780   3.6859   8.8810   4.6792   4.9203   5.9835   26.846   8.0678   22.164   8.8838 4.682178 12.00047 
1 1 1    5   22   47 o   28.137   7.2721   10.044   4.9431   14.609   9.2219   8.2030   5.8553   30.957   11.363   25.318   9.0778 5.639177 14.54416 
1 1 1    5   22   48 o   17.937   5.9305  -2.4076   4.9182  -0.3098   8.6928  -3.3953   5.9647   20.157   9.2844   15.718   7.3813 4.438166 11.86101 
1 1 1    5   22   49 o   26.962   7.8165   10.268   7.0229   3.5146   9.4670   18.533   10.473   21.988   9.9738   31.936   12.038 -9.948427 15.63299 
1 1 1    5   23    0 o  310.378   2.4352  963.939   15.112  956.789   21.269  971.229   21.476  309.216   3.4402  311.540   3.4477 0.000000 0.000000 
1 1 1    5   23    1 o  118.039   1.3437  139.287   3.1715  143.049   4.5456  135.718   4.4270  119.592   1.9005  116.487   1.9002 3.105003 2.687485 
1 1 1    5   23    2 o  369.549   2.1386  1369.43   15.659  1342.85   23.702  1390.01   20.860  366.348   3.2349  372.751   2.7981 -6.403931 4.277141 
1 1 1    5   23    3 o  395.815   2.2170  1570.92   17.455  1602.37   23.622  1533.08   25.907  400.202   2.9512  391.429   3.3093 8.772797 4.434081 
1 1 1    5   23    4 o  134.966   1.4892  182.492   3.8838  183.333   4.9029  181.077   6.3632  135.388   1.8107  134.544   2.3647 0.8440094 2.978342 
1 1 1    5   23    5 o  400.522   2.0906  1603.58   16.737  1645.99   24.171  1564.52   23.200  405.603   2.9796  395.441   2.9334 10.16235 4.181238 
1 1 1    5   23    6 o  163.502   1.3720  267.561   4.4549  265.912   6.6997  268.869   5.9645  163.048   2.0545  163.956   1.8189 -0.9083862 2.743999 
1 1 1    5   23    7 o  347.739   2.1156  1209.86   14.713  1205.60   20.713  1214.20   20.902  347.122   2.9836  348.357   3.0001 -1.234833 4.231144 
1 1 1    5   23    8 o  157.230   1.6250  251.743   4.9075  264.719   6.2264  230.461   7.9737  162.683   1.9137  151.776   2.6268 10.90688 3.249964 
1 1 1    5   23    9 o  309.015   2.1759  953.492   12.735  961.723   21.904  949.288   15.653  309.990   3.5331  308.040   2.5407 1.949646 4.351760 
1 1 1    5   23   10 o  190.656   1.8115  360.036   6.5069  374.374   11.395  353.100   7.9262  193.431   2.9456  187.881   2.1094 5.549408 3.622949 
1 1 1    5   23   11 o  143.555   2.1328  209.043   5.3172  200.502   10.479  212.005   6.1707  141.530   3.7019  145.581   2.1193 -4.050278 4.265673 
1 1 1    5   23   12 o  336.991   2.3146  1139.25   14.806  1127.92   25.232  1145.20   18.286  335.667   3.7584  338.316   2.7024 -2.648895 4.629135 
1 1 1    5   23   13 o  255.620   1.9861  649.380   9.5327  666.753   16.756  641.067   11.591  258.102   3.2460  253.138   2.2895 4.964600 3.972232 
1 1 1    5   23   14 o  196.410   1.8546  383.503   6.8441  393.335   12.012  378.777   8.3280  198.241   3.0297  194.580   2.1400 3.660721 3.709281 
1 1 1    5   23   15 o  134.395   1.8860  180.973   4.7913  180.078   8.2468  181.430   5.8869  134.127   3.0742  134.662   2.1858 -0.5351105 3.772078 
1 1 1    5   23   16 o   77.479   2.4570   58.731   3.5660   64.003   6.3816   56.337   4.2999   79.933   3.9919   75.025   2.8657 4.908043 4.913962 
1 1 1    5   23   17 o  147.169   1.8652  217.975   5.1469  213.239   8.9630  220.305   6.2868  145.950   3.0706  148.389   2.1184 -2.439453 3.730406 
1 1 1    5   23   18 o  161.908   1.9415  262.279   6.1856  262.985   9.6593  261.788   8.0535  162.079   2.9798  161.736   2.4897 0.3425598 3.883021 
1 1 1    5   23   19 o  191.052   1.8558  364.760   6.7117  367.261   11.552  363.486   8.2463  191.515   3.0159  190.589   2.1634 0.9262085 3.711602 
1 1 1    5   23   20 o  259.565   2.1294  673.500   10.866  668.319   14.097  681.083   17.055  258.370   2.7281  260.759   3.2702 -2.389862 4.258755 
1 1 1    5   23   21 o   99.779   1.9093   99.680   3.2312   99.686   3.6947   99.663   6.6630   99.815   1.8508   99.743   3.3401 0.7284546E-01 3.818609 
1 1 1    5   23   22 o  193.165   1.3913  373.363   5.3747  371.691   7.5524  375.079   7.6506  192.728   1.9594  193.603   1.9758 -0.8751984 2.782625 
1 1 1    5   23   23 o  242.617   1.7295  588.461   8.1815  593.206   13.147  585.463   10.452  243.383   2.7010  241.852   2.1608 1.530838 3.458939 
1 1 1    5   23   24 o  104.822   1.6022  109.764   3.3371  111.920   5.0356  108.076   4.4560  105.732   2.3813  103.911   2.1442 1.820526 3.204374 
1 1 1    5   23   25 o   50.462   2.4381   25.663   2.4462   27.228   3.3518   23.880   3.5781   52.125   3.2152   48.799   3.6661 3.325958 4.876255 
1 1 1    5   23   26 o  208.926   1.6527  437.164   6.7759  437.591   8.7760  436.533   10.662  209.079   2.0987  208.773   2.5536 0.3049469 3.305337 
1 1 1    5   23   27 o  120.144   1.5794  144.500   3.7542  144.330   4.9576  144.728   5.7481  120.072   2.0644  120.215   2.3908 -0.1429977 3.158742 
1 1 1    5   23   28 o   71.858   2.0128   51.818   2.8839   52.684   3.9462   50.825   4.2249   72.510   2.7211   71.206   2.9666 1.304138 4.025590 
1 1 1    5   23   29 f   78.788   1.9416   62.403   3.0456   64.436   4.1556   60.044   4.4763   80.188   2.5912   77.387   2.8922 2.800842 3.883154 
1 1 1    5   23   30 o  141.996   1.5403  201.615   4.3704  193.457   6.0288  210.650   6.3446  138.975   2.1690  145.017   2.1875 -6.041931 3.080577 
1 1 1    5   23   31 o   75.756   2.1364   57.482   3.2347   55.244   4.4814   59.916   4.6739   74.219   3.0190   77.293   3.0235 -3.074211 4.272723 
1 1 1    5   23   32 o   28.065   5.1854   7.5065   3.1450   3.3074   4.0991   13.516   4.9038   20.333   7.5575   35.798   7.1018 -15.46459 10.37071 
1 1 1    5   23   33 o   28.988   5.7122   5.5082   3.5775   17.312   6.8563   1.0921   4.1937   40.196   8.7713   17.780   7.3198 22.41615 11.42434 
1 1 1    5   23   34 o   29.336   5.8794   9.1141   3.5767   9.0469   4.7039   9.2063   5.5071   29.142   7.8811   29.530   8.7269 -0.3881016 11.75880 
1 1 1    5   23   35 o   58.981   4.8237   29.774   4.1656   27.402   4.4763   45.098   11.379   52.094   4.2964   65.868   8.6379 -13.77412 9.647402 
1 1 1    5   23   36 o   33.472   4.6848   12.271   3.0487   17.163   4.2371   7.0206   4.3900   41.088   5.1562   25.857   7.8233 15.23115 9.369678 
1 1 1    5   23   37 o   44.409   3.6557   20.352   3.2106   17.387   4.6244   23.111   4.4609   41.169   5.6163   47.648   4.6811 -6.478954 7.311314 
1 1 1    5   23   38 o   47.445   3.2651   22.947   3.0972   22.123   4.3404   23.802   4.4209   46.568   4.6602   48.321   4.5746 -1.752491 6.530246 
1 1 1    5   23   39 o   48.190   3.2939   24.026   3.0825   31.235   4.4339   17.282   4.2885   55.410   4.0009   40.969   5.2338 14.44107 6.587844 
1 1 1    5   23   40 o   46.241   3.3967   22.300   3.0912   26.570   4.3543   17.961   4.3892   50.901   4.2773   41.581   5.2779 9.319912 6.793466 
1 1 1    5   23   41 o   36.374   4.8559   14.496   3.4376   17.357   4.8958   11.713   4.8279   40.524   6.0405   32.223   7.6048 8.301437 9.711881 
1 1 1    5   23   42 o   37.582   7.2720   13.579   5.0512   26.621   10.509   9.6607   5.7602   46.199   11.423   28.966   9.0018 17.23280 14.54405 
1 1 1    5   23   43 o   28.246   6.2956   9.2487   4.1352   5.8746   5.7586   12.841   5.9418   23.832   8.9378   32.660   8.8688 -8.828362 12.59129 
1 1 1    5   23   44 o   35.941   8.2227   15.383   5.7852   15.383   5.7852  ?   ?    35.941   8.2227  ?   ?       ?      ? 
1 1 1    5   23   45 o   27.525   6.3572   9.4523   4.0439   10.439   5.6944   8.4481   5.7439   28.813   8.9494   26.237   9.0312 2.576210 12.71433 
1 1 1    5   23   46 o   30.408   9.0343   0.0000   0.0000  ?   ?    12.146   5.8901  ?   ?    30.408   9.0343      ?      ? 
1 1 1    5   23   47 o   19.599   6.1904   1.0183   4.9977  -3.5257   8.7869   3.1912   6.0762   18.890   8.8953   20.308   8.6116 -1.418278 12.38089 
1 1 1    5   23   48 o   21.172   6.8366   0.7766   6.5959   3.8927   8.9520  -2.9243   9.7558   22.533   9.9841   19.812   9.3420 2.721251 13.67316 
1 1 1    5   24    0 o  314.667   2.4692  990.891   15.535  992.024   22.045  989.772   21.896  314.846   3.5018  314.489   3.4821 0.000000 0.000000 
1 1 1    5   24    1 o   88.018   1.5513   77.360   2.7285   73.587   3.7713   81.504   3.9524   85.770   2.1985   90.266   2.1893 -4.496208 3.102636 
1 1 1    5   24    2 o  488.240   2.6963  2383.48   25.995  2401.48   40.152  2370.50   34.108  489.790   4.0989  486.690   3.5041 3.100403 5.392580 
1 1 1    5   24    3 o  190.369   1.3483  362.467   5.1335  359.753   7.2272  365.231   7.2928  189.650   1.9054  191.088   1.9082 -1.438370 2.696662 
1 1 1    5   24    4 o  316.373   1.7505  1000.69   11.072  1024.70   15.921  978.199   15.408  320.045   2.4873  312.701   2.4637 7.344360 3.500974 
1 1 1    5   24    5 o  156.684   2.0541  246.057   6.3944  241.833   9.5671  249.467   8.5966  155.462   3.0770  157.907   2.7221 -2.445007 4.108228 
1 1 1    5   24    6 o  245.874   1.5738  606.257   7.7084  624.320   10.538  585.468   11.305  249.827   2.1090  241.921   2.3366 7.906403 3.147621 
1 1 1    5   24    7 o  521.815   2.6320  2724.96   27.465  2756.41   39.217  2694.70   38.477  524.767   3.7366  518.863   3.7078 5.903442 5.264046 
1 1 1    5   24    8 o  548.604   3.1790  3013.38   34.877  3054.27   49.731  2973.79   48.926  552.265   4.5025  544.942   4.4891 7.322815 6.358015 
1 1 1    5   24    9 o  260.233   2.4510  676.081   10.611  680.903   22.534  674.708   12.028  260.765   4.3207  259.701   2.3157 1.063782 4.902086 
1 1 1    5   24   10 o  161.581   2.1630  258.445   5.8924  266.543   12.351  256.059   6.7045  163.171   3.7848  159.991   2.0953 3.179779 4.326074 
1 1 1    5   24   11 o   91.842   2.1650   85.422   3.8518   80.182   6.1764   88.757   4.9274   89.500   3.4505   94.184   2.6158 -4.684006 4.329978 
1 1 1    5   24   12 o  193.734   1.8176  374.798   6.6379  377.842   11.526  373.287   8.1198  194.301   2.9660  193.166   2.1018 1.134735 3.635150 
1 1 1    5   24   13 o  119.678   1.8784  142.976   4.2687  144.467   7.3071  142.204   5.2594  120.137   3.0412  119.219   2.2058 0.9179459 3.756877 
1 1 1    5   24   14 o  200.734   1.8360  398.854   6.9587  416.414   12.145  390.272   8.4907  203.964   2.9772  197.504   2.1495 6.460953 3.672040 
1 1 1    5   24   15 o  251.433   2.5809  629.012   10.250  639.835   23.405  626.444   11.402  252.649   4.6318  250.216   2.2784 2.432404 5.161886 
1 1 1    5   24   16 o   67.670   2.7238   45.796   3.4823   46.102   6.0167   45.643   4.2703   67.820   4.4358   67.520   3.1622 0.3003922 5.447562 
1 1 1    5   24   17 o  151.978   1.9634  231.938   5.8982  226.254   9.0001  236.217   7.8088  150.328   2.9935  153.627   2.5415 -3.299530 3.926848 
1 1 1    5   24   18 o   46.329   3.5673   20.208   3.1707   26.465   5.5247   17.134   3.8718   51.333   5.3813   41.326   4.6845 10.00727 7.134611 
1 1 1    5   24   19 f   36.172   4.8484   13.643   3.3206   12.572   5.3600   14.310   4.2302   34.608   7.9127   37.736   5.6049 -3.128277 9.696735 
1 1 1    5   24   20 o  241.420   2.2419  583.623   10.823  572.839   15.161  594.829   15.456  239.146   3.1699  243.693   3.1713 -4.546722 4.483885 
1 1 1    5   24   21 o  138.312   1.4851  187.001   3.7527  180.857   4.4404  202.356   7.0199  134.450   1.6513  142.174   2.4688 -7.723618 2.970136 
1 1 1    5   24   22 f   70.477   1.9058   47.308   2.2463   45.446   2.5302   54.235   4.8804   67.390   1.8773   73.564   3.3171 -6.173553 3.811527 
1 1 1    5   24   23 o   17.618   4.8023   2.1126   2.3657   3.0616   2.8234  -0.1232   4.3338   18.333   6.3298   16.903   7.2236 1.429667 9.604512 
1 1 1    5   24   24 o  164.766   1.5727  271.548   5.0515  272.686   8.1142  270.828   6.4550  165.028   2.4584  164.503   1.9620 0.5256348 3.145345 
1 1 1    5   24   25 o   57.339   2.2911   32.948   2.6245   35.071   3.7510   30.911   3.6735   59.151   3.1707   55.526   3.3079 3.625023 4.582102 
1 1 1    5   24   26 o   53.617   3.4389   30.477   3.0409   31.814   3.4797   26.156   6.2559   56.335   3.0884   50.898   6.1455 5.437199 6.877854 
1 1 1    5   24   27 o   63.691   2.1086   40.520   2.6746   39.207   3.5963   42.146   4.0006   62.545   2.8750   64.836   3.0852 -2.291172 4.217126 
1 1 1    5   24   28 o   81.982   1.8460   67.374   3.0198   67.702   4.1371   67.001   4.4179   82.201   2.5165   81.762   2.7017 0.4382706 3.692088 
1 1 1    5   24   29 o  101.288   1.6879  102.797   3.4166  102.849   4.7409  102.740   4.9283  101.319   2.3396  101.257   2.4335 0.6184387E-01 3.375743 
1 1 1    5   24   30 f  191.820   1.5186  368.456   5.8255  362.429   8.1945  374.614   8.2832  190.233   2.1538  193.406   2.1414 -3.173203 3.037174 
1 1 1    5   24   31 o   59.387   2.7212   35.244   3.1953   34.031   4.1822   36.945   4.9525   58.189   3.5937   60.585   4.0872 -2.395824 5.442391 
1 1 1    5   24   32 o  106.399   1.7633  113.338   3.7490  107.348   5.1956  119.846   5.4150  103.468   2.5107  109.329   2.4765 -5.861511 3.526579 
1 1 1    5   24   33 o   95.280   2.7054   89.156   4.7913   97.548   8.7048   85.509   5.7389   98.303   4.4275   92.256   3.1103 6.046982 5.410822 
1 1 1    5   24   34 o   77.232   2.4300   60.394   3.7146   63.092   4.9782   57.004   5.5796   79.230   3.1416   75.235   3.7081 3.994492 4.860002 
1 1 1    5   24   35 o   26.868   5.1056   7.6502   2.9651   4.1821   4.2368   10.979   4.1511   21.590   7.7239   32.146   6.6790 -10.55648 10.21115 
1 1 1    5   24   36 o   25.116   6.0586   6.3467   3.6358   7.2698   4.5442   4.7044   6.0612   26.189   7.9667   24.043   9.1300 2.146086 12.11712 
1 1 1    5   24   37 f   51.727   3.0931   27.182   3.1965   27.932   4.6514   26.511   4.4002   52.389   4.4393   51.066   4.3084 1.323460 6.186238 
1 1 1    5   24   38 o   73.644   2.2868   54.895   3.3641   57.226   4.7176   52.482   4.7984   75.261   3.1342   72.027   3.3310 3.234573 4.573683 
1 1 1    5   24   39 o   50.998   3.0869   26.637   3.1321   23.181   4.3546   30.342   4.5082   47.510   4.5829   54.487   4.1369 -6.977463 6.173863 
1 1 1    5   24   40 o   18.828   5.3393   1.5949   3.2374   4.5105   4.5825  -1.3103   4.5742   21.849   8.0112   15.806   7.0606 6.042255 10.67854 
1 1 1    5   24   41 o   19.532   5.5577   2.3964   3.3751   1.0417   4.7513   3.7763   4.7952   18.058   7.6341   21.007   8.0791 -2.948793 11.11538 
1 1 1    5   24   42 o   26.665   6.5660   8.1922   4.8700  -2.5902   9.6371   11.890   5.6437   21.598   9.8759   31.731   8.6554 -10.13320 13.13199 
1 1 1    5   24   43 o   23.006   5.9586   4.4016   3.9584  -0.4199   5.4163   9.9290   5.7993   17.443   7.7428   28.569   9.0592 -11.12555 11.91716 
1 1 1    5   24   44 o   29.119   6.8480   8.6259   4.6290   4.3938   5.6009   17.747   8.2224   21.764   8.6401   36.474   10.627 -14.70905 13.69601 
1 1 1    5   24   45 o   17.652   5.7947  -2.0961   4.7101  -8.4726   9.2468   0.1381   5.4734   17.777   8.5886   17.528   7.7815 0.2490711 11.58945 
1 1 1    5   24   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   24   47 f   23.471   7.2142   3.7802   6.5927  -2.5474   8.9803   11.177   9.7093   19.355   9.0833   27.587   11.210 -8.232084 14.42846 
1 1 1    5   24   48 o   22.635   7.1277   3.9899   6.6907  -1.3175   9.1720   10.026   9.7817   19.493   9.1538   25.777   10.928 -6.283834 14.25546 
1 1 1    5   25    0 o   13.176   5.5912  -0.0056   2.9886   4.4315   4.2841  -4.2122   4.1714   17.437   9.2424   8.9157   6.2946 0.000000 0.000000 
1 1 1    5   25    1 o  157.005   1.3059  246.529   4.1004  250.441   5.8365  242.715   5.7619  158.235   1.8442  155.775   1.8494 2.459976 2.611823 
1 1 1    5   25    2 o  157.692   1.3141  248.717   4.1441  247.959   5.8270  249.493   5.8949  157.449   1.8504  157.935   1.8662 -0.4860687 2.628109 
1 1 1    5   25    3 o  162.296   1.5373  263.943   4.9568  259.382   7.4169  267.625   6.6633  161.024   2.3031  163.569   2.0369 -2.545013 3.074544 
1 1 1    5   25    4 o  293.323   1.7732  861.478   10.326  866.755   13.814  854.797   15.544  294.350   2.3466  292.296   2.6590 2.053619 3.546321 
1 1 1    5   25    5 o  329.488   2.1096  1086.38   13.900  1090.82   19.540  1081.82   19.778  330.172   2.9591  328.804   3.0075 1.367554 4.219168 
1 1 1    5   25    6 o  239.118   1.4742  571.978   7.0499  573.820   9.9308  570.106   10.010  239.507   2.0732  238.730   2.0964 0.7771149 2.948414 
1 1 1    5   25    7 o  225.439   1.5506  508.317   6.8877  507.826   8.9971  509.012   10.705  225.315   1.9966  225.564   2.3730 -0.2486572 3.101217 
1 1 1    5   25    8 o   55.618   1.9409   30.755   2.1409   32.426   3.2799   29.515   2.8259   56.924   2.8809   54.313   2.6015 2.611473 3.881705 
1 1 1    5   25    9 o   32.677   3.6749   10.319   2.2946   8.2769   2.8934   13.780   3.7668   28.274   5.3122   37.079   5.0795 -8.804352 7.349879 
1 1 1    5   25   10 o   24.929   5.0110   6.5481   2.9908   0.5666   4.8937   10.114   3.7785   18.667   7.8123   31.191   6.2777 -12.52403 10.02202 
1 1 1    5   25   11 o  184.057   2.2004  347.629   6.9015  322.822   13.868  355.795   7.9568  179.533   3.8622  188.581   2.1096 -9.048828 4.400779 
1 1 1    5   25   12 o  154.898   1.7779  239.031   5.2101  243.382   9.0028  236.839   6.3887  155.937   2.8867  153.860   2.0761 2.076904 3.555742 
1 1 1    5   25   13 o  179.793   1.8082  323.732   6.1702  322.726   10.538  324.256   7.6115  179.560   2.9343  180.027   2.1140 -0.4664917 3.616479 
1 1 1    5   25   14 f  118.030   2.6431  141.884   4.7960  135.875   11.170  143.242   5.3104  116.411   4.7977  119.650   2.2192 -3.238899 5.286115 
1 1 1    5   25   15 o   21.563   5.3259   4.0234   3.0713  -1.1539   5.4547   6.4266   3.7164   18.166   7.9372   24.960   7.1035 -6.794439 10.65173 
1 1 1    5   25   16 o  137.334   1.8634  191.889   4.9104  177.321   8.0196  200.626   6.2107  133.075   3.0132  141.593   2.1931 -8.518524 3.726830 
1 1 1    5   25   17 o  115.860   1.8773  129.620   4.0491  147.306   7.3966  122.052   4.8384  121.283   3.0493  110.436   2.1906 10.84656 3.754607 
1 1 1    5   25   18 o   42.464   4.5230   19.328   3.5536   14.142   5.4029   23.283   4.7177   36.766   7.6054   48.161   4.8978 -11.39483 9.046062 
1 1 1    5   25   19 o   40.974   4.5575   16.902   3.7099   16.930   5.5788   16.879   4.9674   40.988   6.8054   40.959   6.0638 0.2878952E-01 9.114938 
1 1 1    5   25   20 o   22.183   5.4456   4.5647   2.9520   2.0855   5.2485   5.7118   3.5702   20.721   8.3141   23.646   7.0353 -2.924953 10.89126 
1 1 1    5   25   21 o   82.743   2.4013   68.440   3.7749   69.207   6.4547   68.041   4.6537   83.065   3.8853   82.421   2.8231 0.6440201 4.802678 
1 1 1    5   25   22 o  118.207   1.5611  136.767   3.2970  133.142   3.8489  146.760   6.3899  115.355   1.6683  121.060   2.6392 -5.704956 3.122225 
1 1 1    5   25   23 o  162.157   1.5078  261.409   4.5467  258.395   5.4824  268.052   8.1372  160.697   1.7058  163.616   2.4867 -2.918930 3.015522 
1 1 1    5   25   24 o   24.470   5.8354   5.7034   3.3712   5.3949   5.1410   5.9362   4.4653   24.389   8.5296   24.552   7.9659 -0.1631565 11.67086 
1 1 1    5   25   25 o  184.481   1.4328  340.609   5.2855  336.817   7.3877  344.586   7.5650  183.430   2.0138  185.531   2.0387 -2.100937 2.865597 
1 1 1    5   25   26 o   55.151   2.3677   30.647   2.5966   32.108   3.5423   28.951   3.8174   56.588   3.1299   53.714   3.5534 2.873844 4.735322 
1 1 1    5   25   27 f   97.814   1.8803   97.072   3.5210  100.208   4.4239   91.651   5.8159  100.029   2.2113   95.599   3.0418 4.429947 3.760670 
1 1 1    5   25   28 o  117.897   1.5701  139.151   3.6950  137.983   5.0592  140.486   5.4094  117.373   2.1552  118.421   2.2840 -1.048157 3.140270 
1 1 1    5   25   29 f   79.918   1.9927   64.134   3.1717   65.186   4.3128   62.894   4.6805   80.644   2.6740   79.193   2.9552 1.450882 3.985392 
1 1 1    5   25   30 o   51.824   3.0311   26.774   3.1142   25.154   4.0945   28.997   4.7967   49.998   4.0947   53.650   4.4704 -3.651535 6.062298 
1 1 1    5   25   31 o  130.567   1.6235  170.219   4.2309  160.579   5.7648  181.474   6.2289  126.577   2.2772  134.556   2.3146 -7.978279 3.246987 
1 1 1    5   25   32 o  110.824   1.8330  123.393   4.0547  119.802   5.8713  126.666   5.6063  109.268   2.6866  112.381   2.4943 -3.112877 3.666015 
1 1 1    5   25   33 f  114.518   1.7456  131.584   3.9970  129.142   5.6802  133.980   5.6255  113.461   2.5032  115.576   2.4337 -2.115730 3.491203 
1 1 1    5   25   34 f   97.819   2.2727   95.899   4.0771   95.378   4.8701   97.121   7.4546   97.489   2.4978   98.149   3.7976 -0.6598129 4.545372 
1 1 1    5   25   35 o   41.038   3.5656   17.133   2.9245   16.875   4.0489   17.416   4.2287   40.725   4.9711   41.352   5.1130 -0.6271477 7.131242 
1 1 1    5   25   36 o   51.028   3.4618   28.331   3.2901   33.785   4.2523   20.196   5.1933   57.781   3.6797   44.275   5.8649 13.50656 6.923626 
1 1 1    5   25   37 o   20.850   5.3000   3.8153   2.9160   5.7011   4.0642   1.8144   4.1863   23.412   7.6000   18.289   7.3892 5.122910 10.60004 
1 1 1    5   25   38 o   18.756   5.3740   1.7185   3.1098   0.6485   4.0415   3.2716   4.8690   16.709   7.0511   20.803   8.1119 -4.093920 10.74804 
1 1 1    5   25   39 o   61.004   2.8037   38.460   3.3517   40.589   4.4025   35.526   5.1692   63.183   3.4839   58.826   4.3937 4.357468 5.607333 
1 1 1    5   25   40 o   34.512   5.0706   13.296   3.3865   13.761   4.8200   12.843   4.7590   35.160   7.1030   33.863   7.2382 1.296520 10.14127 
1 1 1    5   25   41 o   22.310   6.1028   4.1133   3.9244   2.2384   5.3539   6.2903   5.7692   19.965   8.2513   24.656   8.9939 -4.691309 12.20552 
1 1 1    5   25   42 o   29.920   5.9032   10.722   3.9811   15.505   5.5092   5.4958   5.7592   36.526   7.7737   23.314   8.8860 13.21165 11.80641 
1 1 1    5   25   43 o   23.479   6.8933   3.3268   4.7997   9.1600   9.2577   1.1824   5.6130   28.045   11.116   18.912   8.1551 9.132381 13.78667 
1 1 1    5   25   44 o   30.359   6.9450   11.994   5.7052   2.1687   8.7217   19.343   7.5428   22.265   9.8616   38.453   9.7817 -16.18762 13.89007 
1 1 1    5   25   45 o   25.963   7.5267   8.4738   6.2319   8.5257   8.4093   8.4106   9.2815   25.915   10.472   26.011   10.814 -0.9535599E-01 15.05333 
1 1 1    5   25   46 o   15.248   7.5978   0.0000   0.0000  ?   ?  -17.0324   9.3011  ?   ?    15.248   7.5978      ?      ? 
1 1 1    5   25   47 o   23.438   7.2081   5.1388   6.4699   8.4377   8.9015   1.4443   9.4202   25.423   10.581   21.453   9.7907 3.969902 14.41610 
1 1 1    5   26    0 o   98.243   2.0199   97.052   3.9491   92.577   5.7288  101.104   5.4513   96.060   2.9882  100.425   2.7185 0.000000 0.000000 
1 1 1    5   26    1 o  166.297   1.3904  276.893   4.6113  280.304   6.3098  272.983   6.7558  167.399   1.8846  165.194   2.0448 2.204773 2.780852 
1 1 1    5   26    2 o   53.344   2.2296   28.394   2.3726   27.372   3.2207   29.607   3.5085   52.298   3.0792   54.389   3.2254 -2.090839 4.459196 
1 1 1    5   26    3 o  441.864   2.4837  1952.90   21.668  1944.84   28.432  1964.07   33.468  440.812   3.2249  442.915   3.7781 -2.102173 4.967310 
1 1 1    5   26    4 o  149.234   1.9039  217.708   5.3061  237.074   9.5505  209.061   6.3817  153.908   3.1027  144.559   2.2073 9.349182 3.807704 
1 1 1    5   26    5 o  281.794   1.6243  793.968   9.1515  814.414   13.148  774.753   12.746  285.311   2.3041  278.278   2.2902 7.033020 3.248633 
1 1 1    5   26    6 o  319.249   2.3503  1017.76   14.374  1011.60   17.892  1028.97   24.140  317.938   2.8138  320.560   3.7653 -2.622406 4.700536 
1 1 1    5   26    7 o   74.948   1.5850   56.174   2.3745   56.943   3.4260   55.462   3.2940   75.441   2.2706   74.455   2.2121 0.9866333 3.170014 
1 1 1    5   26    8 o  254.738   1.5148  648.726   7.7140  665.021   11.123  633.623   10.708  257.818   2.1571  251.659   2.1274 6.158295 3.029675 
1 1 1    5   26    9 o  333.284   2.1986  1109.23   13.182  1118.11   24.890  1105.77   15.540  334.134   3.7245  332.434   2.3373 1.699829 4.397161 
1 1 1    5   26   10 o  115.735   1.9804  133.551   4.5026  136.737   7.1042  131.411   5.8210  116.876   3.0392  114.594   2.5398 2.281418 3.960747 
1 1 1    5   26   11 o  312.910   2.2127  978.711   13.105  984.794   22.558  975.614   16.100  313.588   3.5968  312.232   2.5782 1.355560 4.425361 
1 1 1    5   26   12 f   76.982   2.4871   60.412   3.6073   56.088   6.1340   62.697   4.4601   74.819   4.0992   79.145   2.8177 -4.326080 4.974228 
1 1 1    5   26   13 o  276.866   2.6145  757.410   11.723  785.812   26.016  750.173   13.132  279.940   4.6466  273.793   2.3982 6.146851 5.229023 
1 1 1    5   26   14 o  242.394   2.5765  583.893   9.8954  596.487   22.524  580.881   11.015  243.862   4.6182  240.926   2.2861 2.936661 5.153043 
1 1 1    5   26   15 o  254.191   1.9976  645.474   9.6006  651.332   16.572  642.515   11.778  255.007   3.2494  253.374   2.3243 1.632629 3.995130 
1 1 1    5   26   16 o  107.537   2.4775  115.388   5.3113  110.275   7.1727  121.596   7.9027  104.916   3.4183  110.159   3.5869 -5.243507 4.954916 
1 1 1    5   26   17 o  132.383   1.9660  175.940   5.1425  172.361   7.8672  178.610   6.7951  131.191   2.9984  133.575   2.5436 -2.384109 3.931924 
1 1 1    5   26   18 f   49.509   3.5817   25.316   3.4290   21.336   5.3237   28.138   4.4826   46.055   5.7797   52.962   4.2319 -6.906624 7.163370 
1 1 1    5   26   19 o   58.241   2.9742   32.425   3.3530   40.583   5.6838   28.071   4.1526   63.581   4.4698   52.902   3.9248 10.67832 5.948355 
1 1 1    5   26   20 o  115.531   1.9779  133.146   4.3306  135.370   7.4535  132.012   5.3209  116.228   3.2064  114.835   2.3168 1.393600 3.955824 
1 1 1    5   26   21 o   62.306   3.6173   38.844   3.7056   39.344   8.0019   38.707   4.1810   62.467   6.4049   62.144   3.3639 0.3225861 7.234554 
1 1 1    5   26   22 o  148.587   1.6523  217.511   4.8292  202.919   6.2040  239.946   7.6926  142.376   2.1787  154.798   2.4847 -12.42197 3.304644 
1 1 1    5   26   23 o  207.846   1.6400  428.626   6.6278  416.370   8.3824  449.069   10.826  203.947   2.0550  211.745   2.5563 -7.797913 3.279942 
1 1 1    5   26   24 o  122.260   1.9752  149.217   4.8198  158.719   7.0991  141.092   6.5647  125.855   2.8204  118.665   2.7660 7.189217 3.950375 
1 1 1    5   26   25 o   76.375   2.4776   57.100   3.2457   55.803   3.7106   61.324   6.6966   74.638   2.4857   78.113   4.2865 -3.474754 4.955108 
1 1 1    5   26   26 o  141.999   1.4440  201.896   4.1007  201.720   5.7713  202.076   5.8277  141.938   2.0330  142.061   2.0511 -0.1233063 2.887961 
1 1 1    5   26   27 o  143.047   1.6553  205.145   4.6058  205.599   5.8708  204.419   7.4275  143.284   2.0486  142.810   2.6005 0.4743958 3.310509 
1 1 1    5   26   28 f  121.493   1.5807  147.835   3.8303  147.669   5.2259  148.029   5.6305  121.427   2.1519  121.560   2.3159 -0.1334991 3.161357 
1 1 1    5   26   29 o  151.037   1.6152  229.164   4.8345  233.298   6.4493  223.860   7.3042  152.617   2.1129  149.457   2.4436 3.159958 3.230381 
1 1 1    5   26   30 o   73.746   2.3695   55.321   3.4139   58.170   4.4478   51.237   5.3260   76.128   2.9213   71.364   3.7316 4.763718 4.739079 
1 1 1    5   26   31 o   23.828   4.8734   4.9574   2.8374   0.3869   3.8497   10.392   4.1981   16.358   6.8914   31.298   6.8926 -14.94028 9.746726 
1 1 1    5   26   32 o   60.204   2.7170   36.533   3.2658   36.185   4.7478   36.845   4.4992   59.918   3.9619   60.490   3.7190 -0.5723763 5.433937 
1 1 1    5   26   33 f   73.121   2.5523   53.629   3.7182   51.468   5.0048   56.291   5.5548   71.500   3.4999   74.742   3.7160 -3.242752 5.104665 
1 1 1    5   26   34 o   18.116   5.3756  -0.5444   3.2436   3.6189   5.5613  -2.6907   3.9930   22.387   8.6818   13.845   6.3417 8.542196 10.75130 
1 1 1    5   26   35 o   18.648   5.1753   2.3260   2.8096   2.2874   3.8646   2.3692   4.0918   18.425   7.2182   18.871   7.4184 -0.4457760 10.35063 
1 1 1    5   26   36 o   56.804   3.0232   32.006   3.3911   39.282   5.2984   26.957   4.4135   62.138   4.2634   51.470   4.2874 10.66783 6.046355 
1 1 1    5   26   37 o   63.792   2.7988   41.435   3.5435   41.742   4.7389   41.045   5.3366   64.130   3.6948   63.454   4.2051 0.6759758 5.597688 
1 1 1    5   26   38 o   29.050   5.2547   9.5854   3.0954   11.099   4.1420   7.6702   4.6586   31.794   6.7211   26.307   8.0793 5.487734 10.50947 
1 1 1    5   26   39 o   34.345   4.8106   12.973   3.2270   9.6356   4.5250   16.427   4.6032   29.194   7.6556   39.496   5.8275 -10.30213 9.621245 
1 1 1    5   26   40 o   21.539   5.9242   3.2265   3.9064   6.6149   5.3977  -0.5000   5.6607   24.935   8.7381   18.144   8.0020 6.791489 11.84849 
1 1 1    5   26   41 o   28.376   6.0431   9.0903   3.9233   5.1134   5.3491   13.721   5.7719   22.733   8.5932   34.018   8.4991 -11.28473 12.08625 
1 1 1    5   26   42 o   18.494   6.0889  -3.3319   4.8773  -0.9037   9.1676  -4.2905   5.7601   21.487   9.7663   15.501   7.2744 5.986740 12.17776 
1 1 1    5   26   43 o   23.586   6.9346   3.3364   4.9702   10.417   9.3105   0.5146   5.8777   28.610   11.205   18.562   8.1737 10.04815 13.86924 
1 1 1    5   26   44 f   40.417   11.107   23.549   9.2510   23.549   9.2510  ?   ?    40.417   11.107  ?   ?       ?      ? 
1 1 1    5   26   45 o   19.344   6.4757  -3.9173   6.5695  -1.7203   9.8199  -5.6971   8.8387   20.564   9.6225   18.123   8.6688 2.440964 12.95148 
1 1 1    5   26   46 o   20.882   9.6416   0.0000   0.0000  ?   ?    0.0444   9.4477  ?   ?    20.882   9.6416      ?      ? 
1 1 1    5   26   47 o   17.725   6.0937  -6.8786   6.8720  -5.8052   9.9911  -7.8423   9.4671   18.243   8.8335   17.207   8.3965 1.036451 12.18735 
1 1 1    5   27    0 o   96.781   2.2292   93.767   4.2787   91.890   5.7180   96.155   6.4498   95.697   2.9940   97.864   3.3035 0.000000 0.000000 
1 1 1    5   27    1 o  172.641   1.4006  297.647   4.8017  302.455   7.2616  293.911   6.4009  173.873   2.0882  171.408   1.8671 2.465576 2.801196 
1 1 1    5   27    2 f  124.968   1.4047  156.032   3.4963  158.386   5.2039  154.095   4.7205  125.824   2.0680  124.112   1.9017 1.711899 2.809430 
1 1 1    5   27    3 o  383.857   2.4923  1459.41   17.866  1519.79   31.837  1431.65   21.585  389.504   4.0869  378.210   2.8536 11.29425 4.984526 
1 1 1    5   27    4 o   69.050   1.6582   47.678   2.2788   47.416   3.0707   47.999   3.3999   68.841   2.2303   69.259   2.4545 -0.4177094 3.316431 
1 1 1    5   27    5 o  164.517   1.3831  269.276   4.5186  282.787   6.8771  259.013   5.9940  168.125   2.0452  160.909   1.8625 7.216400 2.766229 
1 1 1    5   27    6 o  103.512   1.5119  108.062   3.0641  111.730   3.9859  102.764   4.7909  105.682   1.8858  101.342   2.3637 4.339867 3.023811 
1 1 1    5   27    7 o  165.383   1.3917  274.967   4.5725  287.473   6.2074  260.130   6.7612  169.519   1.8309  161.246   2.0965 8.272705 2.783447 
1 1 1    5   27    8 o  248.964   1.5076  620.104   7.5062  630.674   10.659  609.706   10.572  251.069   2.1228  246.859   2.1413 4.210052 3.015202 
1 1 1    5   27    9 o   94.968   1.3446   90.437   2.5461   87.006   3.7052   93.507   3.5046   93.256   1.9866   96.681   1.8125 -3.425018 2.689139 
1 1 1    5   27   10 o  243.332   1.7432  592.541   8.4521  592.519   11.470  592.568   12.503  243.335   2.3568  243.330   2.5691 0.5477905E-02 3.486415 
1 1 1    5   27   11 o  219.064   1.8646  478.552   7.7883  486.201   13.232  474.497   9.6341  220.368   3.0022  217.759   2.2121 2.609207 3.729117 
1 1 1    5   27   12 o  158.021   1.7853  249.163   5.4026  252.608   9.0867  247.279   6.7193  158.842   2.8603  157.199   2.1372 1.643295 3.570554 
1 1 1    5   27   13 o  150.179   2.5039  222.191   6.3979  233.188   13.289  218.873   7.2996  152.484   4.3574  147.875   2.4682 4.608963 5.007864 
1 1 1    5   27   14 o  193.716   1.9309  375.904   7.3521  374.562   11.503  376.830   9.5594  193.402   2.9740  194.029   2.4634 -0.6267700 3.861700 
1 1 1    5   27   15 o   59.041   3.4604   32.442   3.7350   41.368   7.2004   29.156   4.3687   64.157   5.6116   53.925   4.0507 10.23117 6.920861 
1 1 1    5   27   16 o  252.915   2.1117  639.414   10.479  646.867   16.550  634.425   13.540  254.106   3.2565  251.723   2.6894 2.383179 4.223431 
1 1 1    5   27   17 o   20.954   5.7596   2.8329   3.3975   2.2830   5.5215   3.1679   4.3100   21.335   8.5413   20.573   7.7290 0.7625656 11.51921 
1 1 1    5   27   18 o  171.821   1.9316  292.519   6.5017  310.858   10.428  280.858   8.3157  176.157   2.9600  167.485   2.4825 8.672165 3.863231 
1 1 1    5   27   19 o  155.335   1.8772  241.128   5.5066  243.154   9.5268  240.112   6.7481  155.787   3.0576  154.882   2.1785 0.9057617 3.754301 
1 1 1    5   27   20 o  131.345   2.4031  175.927   5.2845  167.426   10.959  178.503   6.0321  129.155   4.2425  133.535   2.2586 -4.380005 4.806276 
1 1 1    5   27   21 o  108.179   2.2393  117.823   4.7696  114.147   7.3652  120.478   6.2593  106.696   3.4515  109.661   2.8539 -2.965393 4.478575 
1 1 1    5   27   22 o   29.802   5.4118   9.3667   3.2423   9.0247   4.7536   9.6642   4.4336   29.320   7.9196   30.284   7.3777 -0.9640484 10.82362 
1 1 1    5   27   23 o   47.297   2.5107   20.598   2.1155   18.655   2.4347   26.586   4.2740   43.147   2.8214   51.446   4.1538 -8.299282 5.021415 
1 1 1    5   27   24 o  139.220   1.4174  191.914   3.7728  187.011   4.6634  201.201   6.4186  136.696   1.7057  141.744   2.2642 -5.047348 2.834773 
1 1 1    5   27   25 o   22.905   5.4042   5.0657   2.8553   5.2870   3.6003   4.6905   4.6874   22.862   7.1192   22.947   8.1327 -0.8501053E-01 10.80849 
1 1 1    5   27   26 o   21.910   5.1516   4.4181   2.3335   4.3049   2.6481   4.8113   4.9358   20.470   6.0522   23.350   8.3384 -2.880186 10.30326 
1 1 1    5   27   27 o  112.555   1.8033  127.121   3.8620  127.498   4.7795  126.412   6.5553  112.832   2.1180  112.277   2.9192 0.5551529 3.606615 
1 1 1    5   27   28 o   51.056   3.0509   25.988   3.0217   25.224   3.8074   27.288   4.9668   50.091   3.8004   52.021   4.7739 -1.929691 6.101882 
1 1 1    5   27   29 o   92.445   1.8496   85.813   3.3987   86.621   4.5724   84.816   5.0805   92.948   2.4597   91.943   2.7629 1.005127 3.699124 
1 1 1    5   27   30 o   28.653   4.8653   8.6225   2.7628   7.1266   3.7489   10.401   4.0875   25.965   7.0419   31.340   6.7154 -5.374832 9.730642 
1 1 1    5   27   31 o   25.105   5.3168   6.4325   3.1696   2.0580   4.7786   9.8689   4.2354   19.762   7.9316   30.447   7.0825 -10.68546 10.63353 
1 1 1    5   27   32 o   49.482   3.0052   24.833   2.9607   26.830   4.1227   22.705   4.2545   51.574   3.9969   47.391   4.4888 4.183239 6.010328 
1 1 1    5   27   33 o   25.781   5.6696   7.0064   3.1510   7.5558   3.8165   5.8301   5.5848   26.586   7.0581   24.976   8.8746 1.609037 11.33913 
1 1 1    5   27   34 o   34.450   4.1997   12.353   2.8346   11.798   3.8841   12.986   4.1462   33.365   6.0428   35.535   5.8340 -2.170143 8.399425 
1 1 1    5   27   35 o   57.061   2.6895   32.975   3.0568   29.123   4.2494   37.107   4.4006   53.577   3.9657   60.546   3.6341 -6.969433 5.378943 
1 1 1    5   27   36 o   57.522   2.8265   33.838   3.2332   30.801   4.6715   36.629   4.4795   54.968   4.2493   60.076   3.7282 -5.107224 5.652946 
1 1 1    5   27   37 o   33.832   5.2099   11.754   3.2705   9.7141   3.9652   16.094   5.7840   29.705   6.8154   37.959   7.8819 -8.254648 10.41986 
1 1 1    5   27   38 o   55.163   3.1729   31.312   3.4831   27.376   4.8474   35.513   5.0082   51.501   4.7061   58.825   4.2569 -7.323875 6.345793 
1 1 1    5   27   39 o   29.293   5.5048   10.102   3.4663   5.7474   5.3235   13.307   4.5672   23.848   8.6454   34.737   6.8169 -10.88956 11.00963 
1 1 1    5   27   40 f   62.186   3.3179   40.538   4.0921   35.249   5.8453   45.623   5.7307   57.990   5.0399   66.381   4.3165 -8.391300 6.635723 
1 1 1    5   27   41 o   25.594   6.5418   7.6977   4.5602   0.3431   9.1301   10.142   5.2638   22.150   9.9325   29.039   8.5160 -6.889183 13.08351 
1 1 1    5   27   42 o   25.340   7.0237   5.1469   4.7312   12.708   9.1837   2.4149   5.5201   30.885   11.339   19.794   8.2914 11.09028 14.04749 
1 1 1    5   27   43 o   20.372   6.5674  -0.4868   5.9590  -0.4590   8.3097  -0.5162   8.5501   20.277   9.2380   20.468   9.3372 -0.1906109 13.13486 
1 1 1    5   27   44 o   18.490   8.7394  -4.2746   8.6164  -4.2746   8.6164  ?   ?    18.490   8.7394  ?   ?       ?      ? 
1 1 1    5   27   45 o   18.220   6.1131  -4.6215   6.0363  -1.6152   8.5670  -7.5854   8.5065   19.454   9.0580   16.986   8.2117 2.468040 12.22618 
1 1 1    5   27   46 o   24.606   10.483   0.0000   0.0000  ?   ?    7.6235   9.0786  ?   ?    24.606   10.483      ?      ? 
1 1 1    5   28    0 o  186.124   1.9317  346.668   7.1840  332.172   10.065  361.723   10.257  182.154   2.7642  190.094   2.6991 0.000000 0.000000 
1 1 1    5   28    1 o  181.231   1.3488  328.515   4.8884  334.872   6.9669  322.350   6.8609  182.958   1.9040  179.505   1.9111 3.453690 2.697639 
1 1 1    5   28    2 o  207.867   1.4149  432.018   5.8800  441.127   8.4638  423.521   8.1749  209.983   2.0154  205.751   1.9866 4.231812 2.829890 
1 1 1    5   28    3 o  180.438   1.8759  328.341   5.9526  320.574   11.560  331.143   6.9440  178.941   3.2301  181.936   1.9084 -2.995316 3.751718 
1 1 1    5   28    4 f  189.278   1.5554  358.399   5.7272  358.715   9.2454  358.203   7.2956  189.333   2.4416  189.223   1.9278 0.1110077 3.110884 
1 1 1    5   28    5 o  185.862   1.8268  345.421   6.6319  347.078   10.597  344.355   8.5028  186.213   2.8454  185.512   2.2917 0.7015839 3.653514 
1 1 1    5   28    6 o  188.066   1.7193  355.642   5.9982  349.363   10.670  358.543   7.2525  186.821   2.8558  189.311   1.9155 -2.489380 3.438693 
1 1 1    5   28    7 o  206.670   1.7947  420.450   7.0481  405.816   8.6331  449.698   12.205  201.391   2.1434  211.950   2.8792 -10.55994 3.589384 
1 1 1    5   28    8 o  311.408   2.1123  956.775   12.312  1010.74   21.918  931.896   14.882  317.667   3.4498  305.148   2.4385 12.51926 4.224597 
1 1 1    5   28    9 o  321.106   1.9055  1032.97   12.160  1024.81   18.213  1039.54   16.335  319.942   2.8463  322.271   2.5344 -2.328766 3.811069 
1 1 1    5   28   10 o   92.189   1.7337   84.801   2.9802   84.339   3.6070   85.794   5.2901   91.810   1.9644   92.568   2.8574 -0.7584915 3.467493 
1 1 1    5   28   11 o   73.888   1.8143   51.117   2.1361   48.993   2.3628   60.621   4.9977   69.980   1.6882   77.797   3.2120 -7.817551 3.628622 
1 1 1    5   28   12 f  159.842   2.0438  255.823   6.5333  256.347   9.3024  255.314   9.1778  160.002   2.9069  159.682   2.8738 0.3204346 4.087653 
1 1 1    5   28   13 o  238.708   2.0446  571.703   9.6368  563.418   14.806  577.792   12.693  237.178   3.1213  240.238   2.6418 -3.059769 4.089249 
1 1 1    5   28   14 o  232.095   1.9378  538.089   8.5239  543.375   14.646  535.381   10.482  232.908   3.1442  231.282   2.2660 1.625946 3.875684 
1 1 1    5   28   15 f  146.301   1.9703  214.367   5.7301  214.219   8.5878  214.486   7.6931  146.244   2.9361  146.359   2.6282 -0.1145935 3.940563 
1 1 1    5   28   16 o   69.518   2.7642   48.164   3.7489   49.866   6.0521   47.104   4.7754   70.487   4.2931   68.550   3.4832 1.936852 5.528364 
1 1 1    5   28   17 o  182.869   2.3220  331.551   7.1074  341.718   15.045  328.630   8.0640  184.547   4.0761  181.191   2.2253 3.356049 4.643939 
1 1 1    5   28   18 o  273.566   2.1016  750.307   10.907  747.838   18.640  751.593   13.450  273.146   3.4120  273.986   2.4546 -0.8395996 4.203206 
1 1 1    5   28   19 o  106.202   2.6364  112.799   4.6570  113.708   9.8899  112.540   5.2788  106.389   4.6480  106.015   2.4897 0.3739777 5.272798 
1 1 1    5   28   20 o  178.604   1.9684  319.629   6.8946  319.312   10.872  319.842   8.9170  178.497   3.0454  178.710   2.4948 -0.2125092 3.936819 
1 1 1    5   28   21 o   22.988   5.9817   3.7730   3.6403   6.5563   5.6952   1.8503   4.7335   26.359   8.9970   19.616   7.8854 6.743204 11.96348 
1 1 1    5   28   22 o  119.125   2.7189  141.004   5.1553  144.885   11.676  140.064   5.7458  119.994   4.8650  118.257   2.4294 1.737350 5.437870 
1 1 1    5   28   23 o   81.624   2.6015   66.476   4.0013   68.104   6.9781   65.678   4.8840   82.312   4.2389   80.936   3.0172 1.376045 5.203042 
1 1 1    5   28   24 o  177.880   1.7095  309.951   5.8797  291.119   7.3272  344.006   9.8533  170.496   2.1488  185.264   2.6593 -14.76805 3.418928 
1 1 1    5   28   25 o  151.338   1.6188  229.136   4.8915  224.326   6.6978  234.633   7.1607  149.645   2.2379  153.032   2.3396 -3.386948 3.237597 
1 1 1    5   28   26 o   53.005   2.8386   27.846   2.5854   27.477   2.9651   29.018   5.2806   52.351   2.8319   53.660   4.9205 -1.308285 5.677229 
1 1 1    5   28   27 o  129.482   1.9853  167.003   4.1143  166.239   4.5959  170.087   9.2315  128.856   1.7834  130.108   3.5476 -1.251663 3.970666 
1 1 1    5   28   28 o   99.240   1.9948  100.419   3.7569  104.173   4.6800   93.617   6.3002  101.948   2.2953   96.532   3.2633 5.415665 3.989655 
1 1 1    5   28   29 o   74.380   2.1181   55.366   3.1392   53.511   4.2326   57.635   4.6800   73.009   2.8987   75.750   3.0891 -2.740921 4.236123 
1 1 1    5   28   30 o   52.542   3.2343   27.286   3.3587   32.159   5.2627   23.937   4.3627   56.403   4.6652   48.682   4.4809 7.721634 6.468581 
1 1 1    5   28   31 o   57.246   2.6323   32.765   3.0021   29.925   4.0410   36.263   4.4848   54.501   3.7073   59.992   3.7379 -5.490852 5.264570 
1 1 1    5   28   32 o   43.403   3.6853   19.329   3.0933   19.849   3.9368   18.490   5.0007   44.273   4.4460   42.533   5.8786 1.740009 7.370521 
1 1 1    5   28   33 o   33.298   4.6053   11.628   2.9294   10.368   3.8356   13.391   4.5380   31.159   6.3749   35.438   6.6480 -4.279280 9.210596 
1 1 1    5   28   34 o   23.055   5.2771   5.2618   2.8502   3.3714   3.9069   7.4128   4.1674   19.903   7.3821   26.208   7.5428 -6.304630 10.55413 
1 1 1    5   28   35 o   17.025   5.2160  -0.2893   3.1429   0.9469   5.3032  -0.9586   3.9019   19.113   8.0720   14.937   6.6084 4.176444 10.43202 
1 1 1    5   28   36 o   30.657   4.6533   10.313   2.8493   6.6955   4.0459   13.872   4.0134   24.778   7.5132   36.537   5.4922 -11.75943 9.306603 
1 1 1    5   28   37 o   31.529   4.9241   10.713   3.0166   8.5605   3.9821   13.612   4.6212   27.773   7.1326   35.285   6.7907 -7.512043 9.848223 
1 1 1    5   28   38 o   20.004   5.6480   1.3309   3.5363  -1.8242   4.5092   6.3713   5.6994   15.209   6.8920   24.799   8.9498 -9.589828 11.29595 
1 1 1    5   28   39 o   22.299   6.4257   3.9118   4.1593  -2.4471   9.8311   5.2982   4.5904   21.976   10.022   22.621   8.0450 -0.6457043 12.85139 
1 1 1    5   28   40 o   30.488   7.2947   11.319   4.8002   11.335   10.395   11.315   5.4118   30.282   11.843   30.694   8.5199 -0.4117756 14.58944 
1 1 1    5   28   41 o   24.485   7.2918   4.9070   6.0844   4.0105   9.0795   5.6378   8.1972   24.190   10.400   24.780   10.223 -0.5901070 14.58363 
1 1 1    5   28   42 o   26.753   7.3061   7.5393   6.1883  -0.4372   8.9408   14.874   8.5738   21.007   9.5737   32.500   11.039 -11.49314 14.61217 
1 1 1    5   28   43 o   54.006   6.3207   36.832   6.6720   34.311   9.2952   39.512   9.5827   51.413   9.3884   56.600   8.4654 -5.186760 12.64136 
1 1 1    5   28   44 o   21.371   9.5262   2.3187   8.2875   2.3187   8.2875  ?   ?    21.371   9.5262  ?   ?       ?      ? 
1 1 1    5   28   45 o   19.834   6.4214  -1.8286   5.9440  -8.1969   8.1622   5.3618   8.6732   16.369   7.9418   23.299   10.093 -6.929977 12.84278 
1 1 1    5   29    0 o  243.112   2.5293  594.213   11.793  583.717   19.590  600.178   14.769  241.368   4.0607  244.855   3.0168 0.000000 0.000000 
1 1 1    5   29    1 o  140.585   1.4033  197.170   3.9271  203.414   5.8843  192.155   5.2732  142.583   2.0635  138.586   1.9025 3.996445 2.806686 
1 1 1    5   29    2 o  243.653   1.8307  594.023   8.4800  594.794   14.447  593.618   10.474  243.739   2.9636  243.566   2.1502 0.1726227 3.661457 
1 1 1    5   29    3 o   84.384   1.5753   71.245   2.6581   73.283   3.7835   69.257   3.7352   85.577   2.2106   83.192   2.2449 2.384705 3.150613 
1 1 1    5   29    4 o  150.852   1.3068  227.605   3.9418  231.005   5.6440  224.368   5.5076  151.951   1.8572  149.753   1.8389 2.197922 2.613546 
1 1 1    5   29    5 o  201.166   1.3905  404.806   5.5936  413.211   7.9805  396.689   7.8425  203.219   1.9635  199.114   1.9693 4.104645 2.780967 
1 1 1    5   29    6 o  186.946   1.5349  348.838   5.6170  354.071   8.9412  345.426   7.2195  188.088   2.3769  185.804   1.9428 2.284149 3.069840 
1 1 1    5   29    7 o   44.517   2.3786   20.104   2.0903   22.897   2.8862   17.024   3.0314   47.817   3.0179   41.217   3.6773 6.599792 4.757155 
1 1 1    5   29    8 o  217.380   1.6301  473.803   7.0138  479.206   9.3047  466.693   10.674  218.831   2.1260  215.928   2.4716 2.902817 3.260156 
1 1 1    5   29    9 o  113.018   1.3219  126.999   2.9580  133.260   4.5615  122.455   3.8858  115.403   1.9763  110.633   1.7562 4.770401 2.643866 
1 1 1    5   29   10 o  111.122   1.5102  124.346   3.3036  128.295   4.3448  118.934   5.0863  113.234   1.9185  109.010   2.3329 4.224571 3.020475 
1 1 1    5   29   11 o   84.299   1.5639   69.183   2.3806   66.761   2.7929   75.619   4.5527   81.687   1.7095   86.910   2.6192 -5.222496 3.127714 
1 1 1    5   29   12 o  165.661   2.4140  269.756   6.3942  283.783   14.483  266.360   7.1263  168.184   4.3057  163.137   2.1842 5.047455 4.828011 
1 1 1    5   29   13 o   66.303   2.6997   44.348   3.4561   43.048   5.6394   45.130   4.3737   65.495   4.3052   67.111   3.2585 -1.616043 5.399348 
1 1 1    5   29   14 o  163.132   2.1684  266.830   7.0684  273.044   9.8639  260.271   10.134  165.093   2.9874  161.170   3.1438 3.923065 4.336838 
1 1 1    5   29   15 o   85.617   2.4163   74.481   4.0599   67.449   6.2015   79.755   5.3708   82.009   3.7809   89.224   3.0097 -7.214508 4.832609 
1 1 1    5   29   16 o  246.534   2.0093  607.855   9.3809  611.648   16.129  605.915   11.532  247.051   3.2642  246.018   2.3438 1.032990 4.018533 
1 1 1    5   29   17 o  100.254   2.2484  102.930   4.2470   93.883   7.1835  107.792   5.2658   96.754   3.7122  103.753   2.5377 -6.998878 4.496722 
1 1 1    5   29   18 f  125.026   2.5198  153.854   5.1393  161.844   11.328  151.783   5.7670  126.929   4.4623  123.123   2.3420 3.806229 5.039528 
1 1 1    5   29   19 o   31.098   6.1402   7.6626   3.8030   16.974   7.3958   4.3154   4.4342   39.985   9.3968   22.212   7.9062 17.77301 12.28040 
1 1 1    5   29   20 o  105.887   2.2480  112.546   4.6399  111.814   7.4343  113.012   5.9385  105.573   3.5209  106.200   2.7959 -0.6269379 4.495993 
1 1 1    5   29   21 o   94.588   3.1313   95.188   4.6056   81.654   10.253   98.609   5.1550   89.965   5.6983   99.211   2.5980 -9.245491 6.262591 
1 1 1    5   29   22 o  109.367   2.1894  120.118   4.4619  119.510   7.8945  120.403   5.4087  109.106   3.6178  109.628   2.4668 -0.5220871 4.378800 
1 1 1    5   29   23 o  124.307   2.2459  155.952   5.5102  148.958   8.4008  161.232   7.2999  121.809   3.4484  126.804   2.8784 -4.994743 4.491813 
1 1 1    5   29   24 o  114.300   1.6879  130.423   3.8243  127.437   5.0546  134.421   5.8485  112.789   2.2407  115.811   2.5250 -3.022095 3.375877 
1 1 1    5   29   25 o   88.305   2.3588   76.376   3.8387   73.585   4.5691   83.071   7.0773   85.685   2.6662   90.924   3.8919 -5.239243 4.717575 
1 1 1    5   29   26 o  105.155   1.8671  110.951   3.9108  111.633   5.3064  110.141   5.7859  105.523   2.5144  104.788   2.7608 0.7350311 3.734148 
1 1 1    5   29   27 o   43.797   3.0440   18.253   2.5479   15.945   3.1000   23.058   4.4728   39.801   3.8943   47.793   4.6794 -7.991806 6.087914 
1 1 1    5   29   28 o   50.196   3.3042   25.445   3.1337   25.427   3.8470   25.482   5.4022   50.253   3.8277   50.140   5.3871 0.1131592 6.608472 
1 1 1    5   29   29 o   86.027   2.0302   71.668   3.2115   67.900   3.8036   81.025   5.9937   82.291   2.3111   89.763   3.3386 -7.472046 4.060445 
1 1 1    5   29   30 o   83.847   2.3352   69.442   3.7920   65.883   4.7449   75.734   6.3082   80.980   2.9297   86.714   3.6374 -5.734329 4.670497 
1 1 1    5   29   31 o   69.465   2.2330   48.396   3.0801   47.234   4.0959   49.908   4.6727   68.532   2.9883   70.399   3.3188 -1.866554 4.465905 
1 1 1    5   29   32 o   86.317   2.2735   74.720   3.6837   73.953   4.4824   76.315   6.4652   85.760   2.6133   86.875   3.7210 -1.114815 4.547007 
1 1 1    5   29   33 f   52.585   2.7757   28.054   2.9166   28.501   4.0614   27.578   4.1911   53.035   3.8290   52.134   4.0195 0.9009247 5.551356 
1 1 1    5   29   34 f  103.807   1.7780  107.953   3.6824  100.478   5.0049  116.777   5.4373   99.910   2.5047  107.703   2.5242 -7.793388 3.555997 
1 1 1    5   29   35 o   24.720   4.9070   6.7815   2.6072   8.5045   3.4873   4.5978   3.9259   27.949   6.3771   21.492   7.4597 6.457254 9.814019 
1 1 1    5   29   36 o   23.806   5.5694   6.0268   3.0858   6.1743   4.3145   5.8723   4.4153   24.005   7.8308   23.608   7.9217 0.3975639 11.13888 
1 1 1    5   29   37 o   37.018   4.4112   14.749   3.1868   13.341   4.4530   16.227   4.5627   34.823   6.6323   39.214   5.8178 -4.390232 8.822375 
1 1 1    5   29   38 o   28.506   7.3651   8.0527   5.0309   12.446   9.5298   6.3553   5.9236   32.184   11.577   24.827   9.1079 7.356979 14.73028 
1 1 1    5   29   39 o   18.597   5.8855  -0.8862   4.5465  -8.7147   8.6381   2.1135   5.3471   17.647   8.4717   19.547   8.1724 -1.899906 11.77106 
1 1 1    5   29   40 o   25.549   7.3709   6.2275   5.9286   8.2492   8.8591   4.5878   7.9785   27.223   10.848   23.875   9.9825 3.347826 14.74188 
1 1 1    5   29   41 o   21.593   6.8039   1.2295   5.9607   0.8293   8.6006   1.5993   8.2685   21.505   9.6420   21.680   9.6023 -0.1749058 13.60779 
1 1 1    5   29   42 o   22.031   6.8575   2.7751   5.8863   0.6734   8.1464   5.0713   8.5148   20.544   9.2889   23.518   10.090 -2.974258 13.71493 
1 1 1    5   29   43 o   23.657   7.1787   5.5262   6.0790   5.2220   8.2462   5.8883   8.9967   23.264   9.9539   24.050   10.347 -0.7853298 14.35747 
1 1 1    5   29   44 o   23.898   7.0804   6.5139   5.7043   5.7749   8.3332   7.1655   7.8250   23.464   10.022   24.331   10.005 -0.8675919 14.16086 
1 1 1    5   29   45 o   23.777   7.0365   6.4966   6.1024   13.238   8.4895  -0.7104   8.7779   28.255   10.783   19.299   9.0431 8.956371 14.07309 
1 1 1    5   30    0 o   17.339   6.6070   4.3514   3.1338   4.0839   4.7232   4.5618   4.1885   17.086   9.4948   17.591   9.1902 0.000000 0.000000 
1 1 1    5   30    1 o   58.428   2.1655   34.116   2.5052   33.689   3.3069   34.691   3.8378   58.005   2.8505   58.850   3.2607 -0.8448715 4.331002 
1 1 1    5   30    2 o   88.119   1.6418   77.955   2.8661   79.574   3.8227   75.876   4.3313   89.172   2.1434   87.065   2.4874 2.107643 3.283524 
1 1 1    5   30    3 o  190.624   1.4620  362.531   5.5198  356.068   7.2843  371.247   8.4590  188.643   1.9307  192.605   2.1960 -3.962250 2.924008 
1 1 1    5   30    4 o   62.256   2.1074   38.845   2.5722   38.977   3.3271   38.648   4.0556   62.397   2.6660   62.116   3.2645 0.2811165 4.214830 
1 1 1    5   30    5 o  247.586   1.5292  613.438   7.5714  613.073   10.626  613.814   10.791  247.513   2.1465  247.660   2.1787 -0.1468201 3.058427 
1 1 1    5   30    6 o  173.689   1.3422  301.952   4.6611  307.786   6.5534  295.978   6.6310  175.389   1.8682  171.989   1.9277 3.400330 2.684494 
1 1 1    5   30    7 f   28.420   4.4191   8.5702   2.3874   7.2715   4.0502   9.2617   2.9555   26.465   7.3786   30.375   4.8651 -3.909449 8.838112 
1 1 1    5   30    8 o  313.630   1.7620  984.513   11.049  978.301   15.431  991.051   15.829  312.618   2.4680  314.642   2.5155 -2.024200 3.523966 
1 1 1    5   30    9 o  194.317   1.6162  378.539   6.2469  383.993   8.4410  371.934   9.2886  195.877   2.1547  192.757   2.4094 3.119904 3.232312 
1 1 1    5   30   10 f  295.725   1.8569  874.750   10.943  886.254   16.222  865.144   14.825  297.492   2.7264  293.958   2.5215 3.534729 3.713714 
1 1 1    5   30   11 o  108.133   1.4833  117.413   3.0553  118.300   3.7903  115.766   5.1628  108.733   1.7429  107.534   2.4006 1.199982 2.966568 
1 1 1    5   30   12 o  286.895   1.6841  824.627   9.6115  829.959   12.963  818.114   14.325  287.943   2.2509  285.846   2.5057 2.096985 3.368221 
1 1 1    5   30   13 o  123.850   2.0264  154.488   4.9672  147.204   7.4871  160.214   6.6386  121.211   3.0885  126.488   2.6242 -5.276848 4.052772 
1 1 1    5   30   14 o  194.544   1.9342  377.618   7.3590  385.777   11.763  372.371   9.4328  196.234   2.9973  192.853   2.4456 3.381470 3.868411 
1 1 1    5   30   15 o   39.240   4.5345   13.885   3.2746   24.532   5.8032   8.9114   3.9664   49.351   5.8795   29.128   6.9049 20.22308 9.068936 
1 1 1    5   30   16 o  101.492   2.7980   0.0000   0.0000  ?   ?   103.189   5.6794  ?   ?   101.492   2.7980      ?      ? 
1 1 1    5   30   17 o  137.489   2.4474  186.456   5.9779  196.409   11.638  182.889   6.9672  139.850   4.1610  135.127   2.5780 4.723541 4.894857 
1 1 1    5   30   18 o   72.791   2.8516   53.491   4.0953   51.355   6.2616   55.088   5.4138   71.487   4.3795   74.095   3.6533 -2.607803 5.703219 
1 1 1    5   30   19 o  149.219   2.0173  221.199   5.8870  232.240   9.4662  214.236   7.5176  152.199   3.1098  146.240   2.5703 5.959412 4.034529 
1 1 1    5   30   20 o   62.464   3.1458   39.561   3.7365   38.182   6.2987   40.310   4.6414   61.560   5.1159   63.368   3.6623 -1.808277 6.291609 
1 1 1    5   30   21 o   58.456   4.4455   40.346   4.0738   25.112   8.1067   45.493   4.7119   49.593   8.1733   67.318   3.4997 -17.72544 8.891034 
1 1 1    5   30   22 o  129.352   2.0697  167.362   5.0678  169.201   8.7300  166.427   6.2238  129.826   3.3622  128.878   2.4146 0.9480591 4.139407 
1 1 1    5   30   23 o  165.426   2.3544  274.233   7.7767  267.366   10.644  282.096   11.390  163.221   3.2605  167.631   3.3973 -4.409943 4.708792 
1 1 1    5   30   24 o  185.055   1.9962  341.520   6.9427  348.673   12.162  338.062   8.4558  186.404   3.2623  183.706   2.3014 2.698410 3.992415 
1 1 1    5   30   25 o   99.741   1.6780   95.138   3.0793   88.698   3.6382  111.400   5.7817   94.105   1.9331  105.377   2.7433 -11.27234 3.355991 
1 1 1    5   30   26 o   78.869   2.1446   62.422   3.3672   62.165   4.5439   62.736   5.0147   78.703   2.8868   79.034   3.1725 -0.3313065 4.289287 
1 1 1    5   30   27 o  119.678   1.7819  143.707   4.2618  144.860   5.9228  142.470   6.1369  120.184   2.4641  119.172   2.5748 1.011330 3.563888 
1 1 1    5   30   28 o   68.872   2.2040   46.627   2.9721   42.937   3.7746   52.647   4.8213   65.389   2.8863   72.356   3.3317 -6.966927 4.408029 
1 1 1    5   30   29 o   81.343   3.5557   0.0000   0.0000  ?   ?    66.626   5.7846  ?   ?    81.343   3.5557      ?      ? 
1 1 1    5   30   30 o   18.236   4.7780   2.4868   2.5487   4.5867   2.9876  -3.1257   4.8844   21.085   6.4690   15.386   7.0336 5.698539 9.556087 
1 1 1    5   30   31 o   63.034   3.0482   38.402   3.3768   36.438   3.8870   44.447   6.8180   60.110   3.2332   65.958   5.1684 -5.848045 6.096441 
1 1 1    5   30   32 o   45.881   4.0814   19.701   3.2179   18.003   3.6409   25.760   6.8786   42.075   4.3267   49.688   6.9218 -7.613422 8.162788 
1 1 1    5   30   33 o   45.875   3.0774   21.285   2.8118   19.228   3.7845   23.819   4.2011   43.421   4.3579   48.329   4.3464 -4.908283 6.154870 
1 1 1    5   30   34 o   27.385   4.8260   8.2684   2.6516   9.4576   3.6827   6.9883   3.8209   29.493   6.4221   25.277   7.2055 4.216352 9.652066 
1 1 1    5   30   35 o   49.092   3.2694   24.940   3.1898   26.445   4.3676   23.219   4.6698   50.783   4.3002   47.401   4.9259 3.381649 6.538827 
1 1 1    5   30   36 o   51.785   3.4894   27.790   3.5718   28.505   5.5114   27.272   4.6900   52.215   5.2776   51.355   4.5662 0.8598251 6.978779 
1 1 1    5   30   37 o   33.595   6.8010   12.819   4.1002   13.745   9.6437   12.614   4.5301   33.505   11.686   33.684   6.9612 -0.1785583 13.60198 
1 1 1    5   30   38 o   38.354   6.0674   21.539   4.0495   8.8544   9.4021   24.429   4.4870   28.347   11.213   48.362   4.6390 -20.01493 12.13472 
1 1 1    5   30   39 o   23.386   7.2162   1.8211   6.2682   6.8311   10.028  -1.3914   8.0303   26.701   11.180   20.071   9.1275 6.629515 14.43236 
1 1 1    5   30   40 o   18.584   6.1712  -4.6395   5.8937  -4.6219   8.5001  -4.6558   8.1791   18.772   8.8144   18.396   8.6396 0.3753872 12.34243 
1 1 1    5   30   41 o   24.849   7.3884   6.4315   6.3380   3.5317   9.3430   8.9035   8.6265   23.161   10.239   26.537   10.654 -3.376003 14.77684 
1 1 1    5   30   42 o   36.701   7.7410   19.873   6.2278   16.133   8.7311   23.747   8.8857   32.689   11.140   40.714   10.752 -8.024853 15.48209 
1 1 1    5   30   43 o   28.616   7.3092   10.858   5.3631   17.008   8.6361   6.9975   6.8425   33.281   11.079   23.952   9.5368 9.329004 14.61831 
1 1 1    5   30   44 o   19.907   6.4286  -1.1409   6.0887   6.0647   8.3698  -9.2404   8.8738   23.242   9.9889   16.572   8.0951 6.669100 12.85726 
1 1 1    5   31    0 o  326.023   2.5788  1064.50   16.807  1064.71   24.001  1064.30   23.543  326.050   3.6817  325.996   3.6119 0.000000 0.000000 
1 1 1    5   31    1 o  287.362   1.8206  827.536   10.368  820.398   15.727  833.023   13.789  286.243   2.7471  288.482   2.3899 -2.239044 3.641224 
1 1 1    5   31    2 o  295.220   1.7032  872.380   10.056  867.709   14.162  877.129   14.282  294.423   2.4051  296.016   2.4123 -1.592834 3.406434 
1 1 1    5   31    3 o  102.536   1.5867  105.258   3.1798  105.363   4.0853  105.095   5.0646  102.611   1.9907  102.462   2.4714 0.1495514 3.173454 
1 1 1    5   31    4 o  163.706   1.4208  268.432   4.6192  270.276   6.1883  266.112   6.9414  164.349   1.8827  163.064   2.1284 1.285324 2.841604 
1 1 1    5   31    5 o   93.487   1.5641   87.620   2.8983   88.583   3.8610   86.376   4.3869   94.082   2.0520   92.891   2.3613 1.190750 3.128289 
1 1 1    5   31    6 o  157.553   1.4059  248.326   4.3860  247.771   5.8050  249.064   6.6955  157.357   1.8445  157.750   2.1222 -0.3937225 2.811744 
1 1 1    5   31    7 o  285.056   1.9444  813.451   11.066  819.139   16.154  808.421   15.191  285.984   2.8243  284.129   2.6732 1.854156 3.888795 
1 1 1    5   31    8 o  118.149   1.4101  139.436   3.3099  137.447   4.4188  141.980   4.9962  117.196   1.8852  119.103   2.0974 -1.906723 2.820131 
1 1 1    5   31    9 o  189.861   1.5287  360.288   5.7999  374.001   8.4119  347.862   8.0077  193.299   2.1759  186.424   2.1477 6.875000 3.057309 
1 1 1    5   31   10 o   44.963   2.2067   19.925   1.9469   21.917   3.1250   18.662   2.4890   46.763   3.3413   43.163   2.8833 3.599728 4.413371 
1 1 1    5   31   11 f  339.890   2.0177  1157.23   13.688  1155.84   20.000  1158.45   18.774  339.681   2.9440  340.099   2.7600 -0.4186707 4.035439 
1 1 1    5   31   12 o  185.919   1.7329  350.159   5.6992  354.954   6.6793  337.320   10.929  188.342   1.7732  183.497   2.9779 4.844955 3.465813 
1 1 1    5   31   13 o  220.559   1.9469  488.806   7.3299  490.246   8.4121  484.266   14.939  221.329   1.9003  219.788   3.3985 1.540909 3.893759 
1 1 1    5   31   14 o  286.085   2.2759  821.309   12.821  815.171   19.923  825.647   16.749  285.111   3.4939  287.059   2.9174 -1.948242 4.551762 
1 1 1    5   31   15 o   84.048   2.4166   71.460   4.0239   64.884   5.9333   77.061   5.4756   80.416   3.6891   87.679   3.1225 -7.262825 4.833182 
1 1 1    5   31   16 o  194.227   2.4382  379.875   8.5226  374.958   15.992  381.826   10.072  193.216   4.1383  195.238   2.5795 -2.021988 4.876377 
1 1 1    5   31   17 o  135.721   2.0817  185.277   5.5821  180.247   8.5256  189.052   7.3851  134.078   3.1793  137.365   2.6881 -3.287796 4.163444 
1 1 1    5   31   18 o   40.092   4.7204   15.806   3.6257   19.817   5.9878   13.484   4.5559   44.232   6.7686   35.951   6.5814 8.281288 9.440750 
1 1 1    5   31   19 o   86.087   2.5404   75.590   4.1687   70.326   6.9205   78.588   5.2226   83.641   4.1370   88.532   2.9495 -4.890747 5.080800 
1 1 1    5   31   20 o  141.226   2.6750  201.804   5.9613  198.084   13.497  202.706   6.6445  140.205   4.8133  142.246   2.3356 -2.041412 5.350037 
1 1 1    5   31   21 o   61.105   3.2453   36.495   3.7670   41.150   6.5946   34.240   4.5894   63.851   5.1640   58.358   3.9321 5.493744 6.490683 
1 1 1    5   31   22 o  248.415   3.5794   0.0000   0.0000  ?   ?   619.636   17.783  ?   ?   248.415   3.5794      ?      ? 
1 1 1    5   31   23 o   57.225   4.3476   32.811   4.0480   33.863   8.8921   32.536   4.5464   57.574   7.7223   56.877   3.9967 0.6972618 8.695266 
1 1 1    5   31   24 o   34.810   5.6909   12.696   3.7281   13.655   6.4089   12.205   4.5834   35.642   8.9867   33.977   6.9844 1.665230 11.38172 
1 1 1    5   31   25 o  101.003   1.6168   98.303   3.0299   92.252   3.6083  112.775   5.5797   95.973   1.8798  106.034   2.6311 -10.06084 3.233639 
1 1 1    5   31   26 o   84.033   2.0195   70.539   3.3855   64.880   4.6074   77.179   4.9912   80.388   2.8657   87.679   2.8463 -7.290726 4.039044 
1 1 1    5   31   27 o   53.412   2.5959   27.297   2.6503   24.243   3.2296   33.594   4.6378   49.101   3.2887   57.723   4.0173 -8.621639 5.191787 
1 1 1    5   31   28 o   51.327   2.6700   25.008   2.6194   21.699   3.1859   31.910   4.6016   46.429   3.4309   56.225   4.0921 -9.795925 5.340090 
1 1 1    5   31   29 o   27.212   5.1592   7.6531   2.9026   5.4941   3.8535   10.485   4.4131   23.168   7.3885   31.256   7.2027 -8.088629 10.31834 
1 1 1    5   31   30 f   64.682   2.2893   42.095   2.8161   41.863   3.4771   42.538   4.8011   64.508   2.6951   64.856   3.7014 -0.3472748 4.578637 
1 1 1    5   31   31 o   45.738   3.7940   18.852   2.9482   16.815   3.3069   26.744   6.5084   40.702   4.0624   50.775   6.4091 -10.07336 7.588099 
1 1 1    5   31   32 o  103.910   2.2366  108.750   3.6985  108.519   4.1281  109.691   8.3262  103.958   1.9855  103.862   4.0083 0.9614563E-01 4.473126 
1 1 1    5   31   33 o   45.292   3.4699   19.195   2.9887   13.433   3.6719   30.505   5.1445   36.087   5.0875   54.497   4.7200 -18.41015 6.939782 
1 1 1    5   31   34 f   61.768   2.5175   39.121   3.0760   41.355   4.1354   36.354   4.6022   63.849   3.2384   59.687   3.8553 4.162064 5.034945 
1 1 1    5   31   35 o   52.616   4.2175   31.420   3.9608   23.620   6.8490   35.340   4.8549   46.597   7.3491   58.636   4.1399 -12.03848 8.434958 
1 1 1    5   31   36 o   51.347   6.4567   28.461   4.6236   32.946   12.020   27.682   5.0089   51.051   11.968   51.643   4.8496 -0.5913239 12.91331 
1 1 1    5   31   37 o   21.881   6.8119   1.4628   5.2816  -0.3378   10.413   2.0863   6.1283   23.254   10.509   20.509   8.6701 2.745258 13.62375 
1 1 1    5   31   38 o   37.407   8.1316   18.492   6.5367   22.536   10.563   15.982   8.3212   40.048   12.139   34.766   10.823 5.282070 16.26318 
1 1 1    5   31   39 o   21.487   6.7218   0.8583   5.8449  -3.0492   8.7097   4.0598   7.8837   19.781   9.1807   23.192   9.8206 -3.410772 13.44353 
1 1 1    5   31   40 o   22.914   6.9488   3.6744   5.8418   7.4860   8.3238  -0.0251   8.2006   25.448   10.367   20.379   9.2559 5.068995 13.89762 
1 1 1    5   31   41 o   33.084   7.7199   15.966   6.1544   11.037   8.4495   21.537   8.9822   27.965   10.733   38.202   11.099 -10.23678 15.43978 
1 1 1    5   31   42 o   39.013   7.9803   22.949   6.5894   25.764   9.6517   20.492   9.0183   41.381   11.333   36.644   11.238 4.736870 15.96051 
1 1 1    5   31   43 o   25.297   10.305   8.4931   8.2245   8.4931   8.2245  ?   ?    25.297   10.305  ?   ?       ?      ? 
1 1 1    5   32    0 o  180.954   3.1196  327.987   11.263  344.984   16.381  312.743   15.513  185.398   4.4233  176.511   4.4003 0.000000 0.000000 
1 1 1    5   32    1 o  104.617   1.4701  109.545   3.0758  109.935   4.3358  109.150   4.3640  104.805   2.0685  104.429   2.0895 0.3758240 2.940165 
1 1 1    5   32    2 o  259.841   1.7512  676.778   8.9663  680.568   11.735  671.460   13.899  260.744   2.2502  258.938   2.6838 1.806152 3.502325 
1 1 1    5   32    3 o  124.081   1.3953  153.670   3.4559  147.871   4.7120  160.420   5.0838  121.556   1.9382  126.606   2.0077 -5.049484 2.790645 
1 1 1    5   32    4 o  213.644   1.5867  457.371   6.6680  459.525   8.6887  454.284   10.400  214.277   2.0275  213.011   2.4413 1.265106 3.173411 
1 1 1    5   32    5 o  121.009   1.3717  146.550   3.3195  147.353   4.6749  145.733   4.7143  121.344   1.9263  120.673   1.9533 0.6703873 2.743383 
1 1 1    5   32    6 o  192.000   1.3940  368.213   5.3456  356.183   7.3278  381.897   7.8153  188.657   1.9421  195.343   2.0004 -6.686569 2.788077 
1 1 1    5   32    7 o  127.053   1.3530  161.592   3.4365  163.323   4.8018  159.776   4.9202  127.752   1.8794  126.354   1.9470 1.398087 2.706050 
1 1 1    5   32    8 o  114.754   1.7019  132.846   3.8469  125.561   5.8889  138.268   5.0808  111.976   2.6295  117.532   2.1614 -5.556297 3.403852 
1 1 1    5   32    9 o  226.851   1.5788  515.888   7.1155  521.884   9.5592  508.439   10.655  228.345   2.0932  225.356   2.3641 2.988449 3.157583 
1 1 1    5   32   10 o  126.108   1.7567  159.170   4.4150  158.399   5.9894  160.087   6.5335  125.780   2.3809  126.435   2.5838 -0.6548691 3.513470 
1 1 1    5   32   11 o  168.668   1.7836  288.104   5.7359  295.957   7.1613  274.049   9.5805  171.950   2.0824  165.387   2.8964 6.562653 3.567261 
1 1 1    5   32   12 o  203.564   1.9346  423.939   6.7993  433.006   7.8836  397.611   13.434  207.998   1.8951  199.130   3.3732 8.867874 3.869139 
1 1 1    5   32   13 o  167.910   1.5371  281.554   4.7357  280.475   5.6595  284.072   8.6484  167.414   1.6903  168.406   2.5677 -0.9914551 3.074136 
1 1 1    5   32   14 o  262.759   2.6076  696.615   11.396  686.014   24.057  699.682   12.940  261.207   4.6050  264.311   2.4478 -3.104553 5.215115 
1 1 1    5   32   15 o   20.091   5.5916   2.4313   3.2603   1.2539   5.3118   3.1428   4.1296   19.940   8.2285   20.242   7.5733 -0.3017025 11.18320 
1 1 1    5   32   16 o  184.094   1.9181  339.296   6.6748  340.561   11.512  338.656   8.1926  184.290   3.1232  183.898   2.2275 0.3925476 3.836161 
1 1 1    5   32   17 f   77.297   2.6277   59.711   3.8899   60.998   6.5522   59.011   4.8341   77.892   4.2060   76.703   3.1512 1.188927 5.255467 
1 1 1    5   32   18 o   87.143   2.4721   74.452   4.1274   82.387   7.0664   70.342   5.0849   90.543   3.9022   83.744   3.0360 6.798111 4.944151 
1 1 1    5   32   19 o  113.682   3.0383  129.956   5.2761  130.232   12.517  129.896   5.8182  113.521   5.5132  113.842   2.5554 -0.3216476 6.076613 
1 1 1    5   32   20 o   65.271   3.2234   43.018   4.0930   42.366   6.5764   43.431   5.2291   64.813   5.0734   65.730   3.9778 -0.9168701 6.446870 
1 1 1    5   32   21 o   51.622   4.0639   26.145   3.9836   29.437   6.9759   24.553   4.8526   53.888   6.4725   49.356   4.9160 4.532272 8.127754 
1 1 1    5   32   22 o   54.167   3.7964   28.434   3.9073   33.724   6.8950   25.931   4.7422   57.642   5.9809   50.692   4.6775 6.950897 7.592767 
1 1 1    5   32   23 o   80.413   2.7498   63.439   4.1882   70.166   7.3499   60.204   5.0966   83.416   4.4056   77.410   3.2920 6.005615 5.499661 
1 1 1    5   32   24 o   98.504   2.4468   94.809   4.4815  105.016   8.1591   90.399   5.3630  102.103   3.9955   94.904   2.8255 7.198761 4.893607 
1 1 1    5   32   25 o   42.324   4.5345   19.047   3.5786   16.457   5.7120   20.721   4.5913   39.414   7.5159   45.233   5.0752 -5.818897 9.068985 
1 1 1    5   32   26 o   86.870   2.1001   75.564   3.6421   69.907   5.0007   81.954   5.3151   83.415   2.9975   90.325   2.9422 -6.909531 4.200196 
1 1 1    5   32   27 o   27.426   4.9561   7.8130   2.7602   5.7395   3.6871   10.456   4.1630   23.524   7.1803   31.329   6.8334 -7.805220 9.912202 
1 1 1    5   32   28 o   63.919   2.3394   39.065   2.9118   31.721   3.6541   51.842   4.8197   56.116   3.2559   71.722   3.3600 -15.60621 4.678705 
1 1 1    5   32   29 o   36.349   3.6052   12.891   2.4975   11.622   3.0380   15.537   4.3865   33.802   4.4938   38.896   5.6388 -5.093410 7.210416 
1 1 1    5   32   30 o   19.303   5.3264   1.5148   2.9578  -0.4924   3.6473   5.3700   5.0549   14.889   6.4979   23.717   8.4415 -8.828314 10.65277 
1 1 1    5   32   31 o   80.616   2.1824   66.042   3.2001   66.619   3.8143   64.672   5.8808   81.384   2.3434   79.848   3.6825 1.535789 4.364881 
1 1 1    5   32   32 o   59.373   2.3816   35.301   2.7010   34.283   3.3345   37.244   4.6063   58.257   2.8619   60.488   3.8076 -2.230614 4.763200 
1 1 1    5   32   33 o   52.731   3.3031   24.944   3.1633   20.462   3.6571   38.259   6.3033   44.723   4.0887   60.739   5.1889 -16.01570 6.606205 
1 1 1    5   32   34 o   69.974   3.4762   50.477   4.8448   56.774   7.2202   45.320   6.5341   73.929   4.8832   66.019   4.9487 7.910393 6.952325 
1 1 1    5   32   35 o   47.988   6.2573   25.608   5.2955   27.784   9.9778   24.755   6.2481   47.822   10.702   48.154   6.4876 -0.3326645 12.51461 
1 1 1    5   32   36 o   33.445   7.4484   13.887   5.3110   14.218   9.8154   13.750   6.3153   33.156   11.767   33.735   9.1356 -0.5783882 14.89687 
1 1 1    5   32   37 o   32.664   7.7555   13.046   6.1267   20.311   9.5574   7.9773   7.9825   38.621   11.515   26.707   10.392 11.91341 15.51105 
1 1 1    5   32   38 o   33.736   7.8960   15.213   6.3375   20.010   9.3005   11.055   8.6589   38.099   11.359   29.373   10.971 8.725925 15.79208 
1 1 1    5   32   39 o   50.426   6.5154   32.026   6.3158   33.230   9.2598   30.979   8.6364   51.108   9.4119   49.745   9.0121 1.362896 13.03082 
1 1 1    5   32   40 o   31.058   8.0533   14.601   6.5271   15.729   9.6959   13.666   8.8266   31.798   11.654   30.318   11.118 1.480007 16.10669 
1 1 1    5   32   41 o   73.605   4.8259   62.825   7.1033   63.851   10.147   61.838   9.9476   74.172   6.8399   73.038   6.8098 1.134087 9.651870 
1 1 1    5   32   42 o   25.375   7.3765   7.7232   6.2845   2.6983   8.8779   12.770   8.8973   21.799   9.7844   28.950   11.042 -7.151003 14.75303 
1 1 1    5   32   43 o   20.258   9.2268   2.8489   8.2767   2.8489   8.2767  ?   ?    20.258   9.2268  ?   ?       ?      ? 
1 1 1    5   33    0 o  413.093   3.1112  1710.46   25.697  1694.12   36.375  1726.74   36.306  411.118   4.4250  415.069   4.3746 0.000000 0.000000 
1 1 1    5   33    1 o   17.513   4.6210   1.4119   2.4973   4.5719   3.3310  -2.6443   3.7739   21.504   6.8705   13.521   6.1816 7.982781 9.242073 
1 1 1    5   33    2 o  228.958   1.7732  525.058   8.1155  530.638   11.327  519.172   11.633  230.214   2.4602  227.702   2.5544 2.511703 3.546475 
1 1 1    5   33    3 o   58.567   2.0515   34.348   2.3956   34.214   3.2595   34.506   3.5328   58.446   2.7885   58.687   3.0099 -0.2406540 4.103077 
1 1 1    5   33    4 o  128.747   1.3927  166.027   3.5821  169.255   4.9784  162.562   5.1582  130.048   1.9141  127.445   2.0237 2.603004 2.785476 
1 1 1    5   33    5 o  120.041   1.4030  144.353   3.3644  147.593   4.6782  140.883   4.8419  121.440   1.9262  118.642   2.0405 2.798561 2.806048 
1 1 1    5   33    6 o  128.317   1.5084  165.517   3.8105  168.989   4.9971  160.695   5.8899  129.943   1.9228  126.691   2.3245 3.252411 3.016728 
1 1 1    5   33    7 o   51.865   2.2349   26.921   2.3160   26.107   3.1900   27.828   3.3679   51.039   3.1251   52.692   3.1958 -1.652824 4.469810 
1 1 1    5   33    8 o  280.312   1.6646  786.385   9.3295  804.471   13.379  769.264   13.017  283.447   2.3600  277.177   2.3481 6.269836 3.329103 
1 1 1    5   33    9 o   35.048   4.4405   10.459   2.8238   19.731   5.4361   7.0323   3.3046   44.217   6.1471   25.879   6.4098 18.33747 8.881001 
1 1 1    5   33   10 o  153.488   1.3760  234.544   4.1475  242.359   6.5653  229.354   5.3503  155.592   2.1098  151.385   1.7671 4.207092 2.752059 
1 1 1    5   33   11 o  281.100   1.7015  790.544   9.5107  784.016   12.758  798.710   14.269  279.816   2.2797  282.383   2.5266 -2.566986 3.403000 
1 1 1    5   33   12 o  104.507   1.9340  110.146   3.7801  111.486   4.6087  107.392   6.6080  105.521   2.1838  103.492   3.1925 2.028984 3.867954 
1 1 1    5   33   13 f  241.836   1.6485  585.621   7.9705  607.196   11.348  564.614   11.198  246.236   2.3043  237.437   2.3580 8.799057 3.296973 
1 1 1    5   33   14 o  155.825   1.4103  243.599   4.1944  244.799   5.2118  241.392   7.0665  156.398   1.6662  155.252   2.2758 1.145966 2.820568 
1 1 1    5   33   15 o  135.996   1.9480  187.494   5.1229  176.765   8.2610  194.198   6.5301  132.755   3.1114  139.237   2.3450 -6.482010 3.896087 
1 1 1    5   33   16 f  128.417   2.0415  166.525   4.9388  161.849   8.5052  168.904   6.0663  126.986   3.3489  129.847   2.3360 -2.860466 4.083085 
1 1 1    5   33   17 o  176.912   1.9464  313.767   6.5781  313.918   11.087  313.685   8.1719  176.876   3.1341  176.948   2.3091 -0.7192993E-01 3.892866 
1 1 1    5   33   18 f   40.934   5.0030   19.413   3.6446   11.325   5.9073   24.383   4.6310   32.672   8.8301   49.197   4.7066 -16.52422 10.00609 
1 1 1    5   33   19 o   94.750   3.0972   88.447   4.7002   93.500   10.625   87.217   5.2409   96.228   5.5207   93.273   2.8095 2.955803 6.194482 
1 1 1    5   33   20 o  140.761   2.0634  199.704   5.5514  195.656   9.2950  201.949   6.9214  139.577   3.3297  141.945   2.4381 -2.368149 4.126871 
1 1 1    5   33   21 o   80.521   3.0093   65.654   4.8051   62.756   7.1885   67.995   6.4604   78.860   4.5577   82.182   3.9306 -3.321327 6.018511 
1 1 1    5   33   22 o   70.553   3.2610   51.292   4.3849   46.561   7.2238   54.053   5.5178   67.814   5.3261   73.293   3.7642 -5.478371 6.522055 
1 1 1    5   33   23 o   53.445   3.7974   26.294   3.8501   38.410   6.9158   20.853   4.6346   61.509   5.6218   45.380   5.1064 16.12900 7.594719 
1 1 1    5   33   24 o  108.035   2.3043  114.582   4.6554  125.074   8.3587  109.864   5.6052  111.443   3.7502  104.627   2.6786 6.815414 4.608624 
1 1 1    5   33   25 o  154.277   2.6926  237.502   6.5662  243.782   14.990  236.011   7.3043  155.162   4.8303  153.392   2.3809 1.770264 5.385197 
1 1 1    5   33   26 o  131.941   2.2054  173.759   5.3793  178.680   9.7330  171.595   6.4547  133.131   3.6554  130.752   2.4683 2.378738 4.410717 
1 1 1    5   33   27 o   38.843   4.2154   15.748   3.1188   11.696   4.2972   20.259   4.5336   33.099   6.7254   44.588   5.0839 -11.48948 8.430716 
1 1 1    5   33   28 o  148.222   1.6401  220.611   4.8595  210.658   6.7940  231.038   6.9535  144.793   2.3461  151.651   2.2926 -6.858597 3.280281 
1 1 1    5   33   29 o   29.900   4.1209   9.5475   2.3110   9.9347   2.8893   8.8597   3.8505   31.205   4.6295   28.596   6.8189 2.609140 8.241892 
1 1 1    5   33   30 o   46.313   3.4891   21.538   3.1602   19.909   4.0072   24.219   5.1396   44.135   4.5397   48.490   5.2996 -4.354637 6.978172 
1 1 1    5   33   31 o   17.259   4.7505  -1.1008   2.5955  -4.5684   3.1630   6.0479   4.5415   10.528   5.0716   23.991   8.0342 -13.46321 9.500996 
1 1 1    5   33   32 o   83.057   2.8130   71.227   4.5398   67.101   7.2160   73.930   5.8406   80.816   4.4645   85.299   3.4236 -4.482727 5.626043 
1 1 1    5   33   33 o   28.195   6.0261   9.4221   3.8603   5.5058   6.3506   11.717   4.8616   24.245   9.3047   32.144   7.6602 -7.899565 12.05224 
1 1 1    5   33   34 o   60.393   5.0087   35.834   5.5321   48.941   10.724   31.081   6.4578   66.563   8.0552   54.222   5.9549 12.34057 10.01734 
1 1 1    5   33   35 o   24.766   6.8307   6.0025   4.9772   2.8064   8.2051   7.8631   6.2605   23.157   9.9193   26.375   9.3937 -3.217617 13.66139 
1 1 1    5   33   36 o   37.531   7.2430   18.762   5.4338   15.847   10.270   19.896   6.4036   33.881   12.035   41.181   8.0624 -7.300209 14.48597 
1 1 1    5   33   37 o   43.177   7.6989   25.400   6.6871   21.543   10.417   28.103   8.7211   38.776   12.117   47.578   9.5013 -8.802002 15.39779 
1 1 1    5   33   38 o   25.831   7.4137   4.5967   6.4321   15.903   10.034  -3.2899   8.3804   32.660   11.866   19.002   8.8905 13.65851 14.82735 
1 1 1    5   33   39 o   19.104   6.3189  -5.1452   6.0024   3.9051   9.3094 -11.5849   7.8528   23.114   10.219   15.094   7.4350 8.020147 12.63777 
1 1 1    5   33   40 f   21.730   6.7063   1.9077   5.8754   8.2281   8.1852  -4.8101   8.4386   25.437   10.309   18.023   8.5799 7.413666 13.41265 
1 1 1    5   33   41 o   25.754   7.3967   8.5587   5.9809   6.0661   8.1145   11.524   8.8498   23.575   9.9719   27.933   10.927 -4.358086 14.79330 
1 1 1    5   33   42 o   27.768   7.6725   13.155   6.4479   8.6707   9.3842   17.166   8.8745   24.303   10.513   31.233   11.178 -6.929420 15.34506 
1 1 1    5   34    0 o   95.399   2.2186   91.226   4.2058   93.406   6.2669   89.439   5.6732   96.421   3.2579   94.377   3.0123 0.000000 0.000000 
1 1 1    5   34    1 f   72.401   2.6580   54.670   3.2688   56.694   3.7781   48.645   6.5189   75.239   2.5108   69.563   4.6856 5.675896 5.315922 
1 1 1    5   34    2 o   49.322   2.4698   24.545   2.4155   25.738   3.2604   23.093   3.5962   50.669   3.2173   47.974   3.7480 2.694984 4.939530 
1 1 1    5   34    3 o  123.018   1.4430  151.562   3.5479  153.906   4.9530  149.092   5.0846  123.998   1.9972  122.038   2.0832 1.959999 2.885916 
1 1 1    5   34    4 o  159.406   1.4985  254.814   4.7579  249.287   7.0113  259.531   6.4778  157.792   2.2217  161.019   2.0115 -3.227173 2.996997 
1 1 1    5   34    5 o   62.437   2.0635   39.054   2.5742   41.510   3.6785   36.697   3.6035   64.363   2.8576   60.511   2.9775 3.851719 4.126946 
1 1 1    5   34    6 o   69.490   1.8514   48.446   2.5690   50.497   3.5896   46.293   3.6783   71.003   2.5278   67.976   2.7056 3.027946 3.702730 
1 1 1    5   34    7 o   20.102   4.6829   3.8575   2.2094   4.7533   3.1287   2.9664   3.1204   21.646   6.6157   18.558   6.6297 3.087626 9.365887 
1 1 1    5   34    8 o  122.203   1.6521  149.147   3.8549  148.209   4.7787  150.894   6.5225  121.680   1.9636  122.726   2.6573 -1.046135 3.304148 
1 1 1    5   34    9 o   51.432   2.4840   26.175   2.5369   30.696   3.8432   22.684   3.3773   55.316   3.4739   47.548   3.5515 7.767265 4.967982 
1 1 1    5   34   10 o   50.675   3.0847   24.544   2.7499   28.510   5.5550   23.257   3.1649   53.196   5.2212   48.155   3.2862 5.041630 6.169299 
1 1 1    5   34   11 o   75.751   2.2642   62.150   2.8145   66.216   3.2347   49.480   5.7101   81.327   1.9887   70.175   4.0684 11.15172 4.528480 
1 1 1    5   34   12 o  111.016   1.5886  124.173   3.4008  126.301   4.2952  120.599   5.5675  112.321   1.9120  109.710   2.5374 2.611092 3.177126 
1 1 1    5   34   13 o  131.405   1.5702  172.034   4.0907  166.395   5.4006  179.623   6.2656  128.904   2.0948  133.906   2.3395 -5.002670 3.140330 
1 1 1    5   34   14 o  165.141   1.4478  274.755   4.6125  279.559   5.8295  266.712   7.5425  167.115   1.7442  163.166   2.3113 3.948181 2.895554 
1 1 1    5   34   15 o   27.288   4.4141   6.1789   2.0870   4.5669   2.3610   11.939   4.4631   20.890   5.5539   33.687   6.8624 -12.79681 8.828276 
1 1 1    5   34   16 o  130.158   2.1545  170.517   5.5229  166.475   8.5383  173.424   7.2420  128.790   3.3148  131.525   2.7531 -2.734818 4.308984 
1 1 1    5   34   17 o  113.833   2.2059  128.067   4.8185  136.682   8.1607  123.456   5.9703  116.683   3.4969  110.983   2.6897 5.700478 4.411717 
1 1 1    5   34   18 o   90.647   3.1768   83.408   4.7399   81.718   10.129   83.882   5.3634   89.856   5.6361   91.437   2.9328 -1.581322 6.353522 
1 1 1    5   34   19 o  134.089   2.1355  179.181   5.3441  184.229   9.5030  176.846   6.4629  135.366   3.5101  132.811   2.4331 2.554459 4.270954 
1 1 1    5   34   20 o   31.729   6.2149   11.030   4.1156   8.1070   6.6539   12.841   5.2376   28.733   9.7248   34.726   7.7413 -5.993116 12.42981 
1 1 1    5   34   21 o   78.339   2.8940   60.196   4.4280   69.433   7.2571   54.718   5.5890   82.955   4.3742   73.723   3.7905 9.231567 5.788042 
1 1 1    5   34   22 o   49.615   4.1052   25.003   3.8884   25.111   6.5603   24.944   4.8278   49.576   6.6164   49.655   4.8614 -0.7880020E-01 8.210367 
1 1 1    5   34   23 o   24.610   6.0224   4.3625   3.5959   9.7903   6.2645   1.6953   4.3914   30.487   9.3702   18.734   7.5683 11.75339 12.04488 
1 1 1    5   34   24 o   65.509   4.3632   47.049   4.3710   38.787   9.7825   49.110   4.8859   61.181   7.9947   69.837   3.4981 -8.655315 8.726463 
1 1 1    5   34   25 o   48.394   4.2742   24.372   3.7903   22.956   6.7909   25.013   4.5680   47.118   7.2062   49.671   4.5983 -2.552505 8.548328 
1 1 1    5   34   26 o   46.209   4.1949   21.280   3.5692   23.694   6.6081   20.286   4.2411   47.777   6.9156   44.641   4.7502 3.136150 8.389860 
1 1 1    5   34   27 o   44.177   3.3522   20.489   2.8720   24.093   3.8758   16.100   4.2769   48.742   3.9758   39.613   5.3983 9.128510 6.704422 
1 1 1    5   34   28 o   21.994   4.8266   3.7771   2.3372   1.6592   2.7931   8.7230   4.2683   15.731   6.1420   28.256   7.4471 -12.52461 9.653161 
1 1 1    5   34   29 o   22.683   5.0591   4.7587   2.4641   3.3775   2.9811   7.7378   4.3781   18.743   6.5009   26.624   7.7535 -7.881233 10.11818 
1 1 1    5   34   30 o   34.214   5.5639   14.113   3.8476   7.8881   6.2894   17.836   4.8639   27.150   9.4402   41.277   5.8918 -14.12621 11.12787 
1 1 1    5   34   31 f   21.997   5.8412   2.4995   3.6832   8.6502   6.0039  -1.2121   4.6640   27.939   9.2376   16.054   7.1515 11.88470 11.68236 
1 1 1    5   34   32 o   29.410   6.1026   9.2009   3.7842   13.747   6.2706   6.5969   4.7457   34.229   9.0288   24.592   8.2128 9.637342 12.20530 
1 1 1    5   34   33 o   34.976   6.3778   15.903   4.3337   8.5047   9.4558   17.871   4.8760   28.846   11.293   41.106   5.9309 -12.26050 12.75561 
1 1 1    5   34   34 o   27.098   9.1002   0.0000   0.0000  ?   ?    8.5630   5.8267  ?   ?    27.098   9.1002      ?      ? 
1 1 1    5   34   35 o   16.662   7.4085   0.0000   0.0000  ?   ?   -0.5877   4.9843  ?   ?    16.662   7.4085      ?      ? 
1 1 1    5   34   36 o   41.154   10.148   0.0000   0.0000  ?   ?    21.853   8.3106  ?   ?    41.154   10.148      ?      ? 
1 1 1    5   34   37 o   37.007   6.9295   17.444   5.7764   8.0854   7.7162   29.374   8.7124   25.928   10.189   48.086   9.3944 -22.15732 13.85895 
1 1 1    5   34   38 o   37.010   7.9362   20.745   6.5329   17.422   9.7324   23.470   8.8137   33.355   11.729   40.666   10.694 -7.310226 15.87230 
1 1 1    5   34   39 o   22.363   6.8905   3.6288   5.8935   6.6155   8.2626   0.5355   8.4088   24.235   10.147   20.492   9.3244 3.742968 13.78099 
1 1 1    5   34   40 o   43.498   6.6957   25.402   5.9713   15.319   8.1283   37.222   8.8012   31.905   10.748   55.091   7.9878 -23.18602 13.39148 
1 1 1    5   34   41 o   17.551   5.9516  -5.0447   6.0695  -9.6098   8.7657  -0.8402   8.4123   16.125   7.9214   18.976   8.8846 -2.850182 11.90313 
1 1 1    5   35    0 o   31.543   6.0046   16.325   4.1682   22.470   4.9357   1.0466   7.7830   46.379   5.4479   16.707   10.702 0.000000 0.000000 
1 1 1    5   35    1 o   90.193   1.6788   81.463   3.0282   80.838   4.2595   82.101   4.3058   89.843   2.3705   90.542   2.3778 -0.6990204 3.357576 
1 1 1    5   35    2 o   26.291   4.7694   6.6413   2.6354   3.4779   3.4198   11.267   4.1354   19.758   6.9522   32.824   6.5311 -13.06573 9.538795 
1 1 1    5   35    3 o  110.857   1.5189  123.070   3.3654  123.819   4.6840  122.271   4.8386  111.208   2.1060  110.506   2.1893 0.7026978 3.037769 
1 1 1    5   35    4 o  151.083   1.4111  228.500   4.2633  233.460   6.0490  223.605   6.0096  152.713   1.9805  149.453   2.0105 3.260559 2.822182 
1 1 1    5   35    5 o  214.384   1.4883  460.157   6.3813  462.507   9.0391  457.822   9.0101  214.930   2.1028  213.838   2.1068 1.091736 2.976613 
1 1 1    5   35    6 o  257.109   1.8215  662.233   9.3655  665.647   13.356  658.930   13.137  257.758   2.5907  256.460   2.5612 1.298370 3.642995 
1 1 1    5   35    7 f  317.893   1.8268  1012.41   11.613  1028.79   16.512  996.364   16.337  320.440   2.5765  315.346   2.5903 5.094086 3.653522 
1 1 1    5   35    8 f  149.490   1.4947  223.305   4.4424  227.976   6.6851  219.611   5.9449  150.877   2.2154  148.103   2.0070 2.774368 2.989339 
1 1 1    5   35    9 o  151.911   1.3973  231.087   4.2427  241.750   6.0245  220.595   5.9761  155.392   1.9385  148.431   2.0131 6.961487 2.794683 
1 1 1    5   35   10 o  119.241   1.6723  141.458   3.9150  147.478   6.2129  137.493   5.0419  121.312   2.5607  117.170   2.1515 4.141899 3.344622 
1 1 1    5   35   11 o   49.215   4.0207   25.873   3.6075   20.829   6.2307   28.416   4.4246   45.278   6.8805   53.152   4.1622 -7.873558 8.041451 
1 1 1    5   35   12 o  142.498   1.4729  203.867   4.0604  205.377   5.1390  201.357   6.6245  143.230   1.7940  141.766   2.3364 1.463882 2.945709 
1 1 1    5   35   13 o   45.916   2.8851   20.745   2.4077   20.135   2.8412   22.301   4.5350   44.795   3.1713   47.037   4.8207 -2.242336 5.770264 
1 1 1    5   35   14 o   77.792   2.2404   59.231   3.2409   56.847   3.8831   64.704   5.8837   75.317   2.5779   80.266   3.6651 -4.949348 4.480873 
1 1 1    5   35   15 o  103.643   1.6059  109.502   3.0942  112.979   3.7724  102.353   5.4090  106.236   1.7755  101.050   2.6764 5.186600 3.211771 
1 1 1    5   35   16 o   69.528   2.9817   49.025   3.9553   47.524   6.6269   49.856   4.9297   68.619   4.8288   70.437   3.4994 -1.817490 5.963441 
1 1 1    5   35   17 o   24.274   6.5384   4.2924   3.8946   5.0683   8.0145   4.0526   4.4561   26.785   10.415   21.763   7.9077 5.021538 13.07681 
1 1 1    5   35   18 o   85.309   2.6015   73.066   4.1969   73.626   7.2362   72.782   5.1520   85.474   4.2330   85.144   3.0255 0.3309402 5.203028 
1 1 1    5   35   19 o  125.676   2.1293  157.642   5.1086  161.839   8.6763  155.415   6.3203  126.872   3.4193  124.479   2.5387 2.392799 4.258696 
1 1 1    5   35   20 o   36.570   5.6124   14.195   3.9516   14.983   6.0734   13.617   5.2038   37.373   8.3394   35.766   7.5133 1.607170 11.22480 
1 1 1    5   35   21 o   37.280   5.0940   14.750   3.5533   13.766   5.9436   15.297   4.4326   35.771   8.4351   38.790   5.7137 -3.018860 10.18810 
1 1 1    5   35   22 o   39.410   5.2604   17.316   3.7002   13.685   6.5452   19.022   4.4858   35.522   9.1571   43.298   5.1801 -7.775982 10.52080 
1 1 1    5   35   23 o   69.450   4.0672   54.338   4.3663   41.013   9.3939   58.010   4.9314   62.980   7.4579   75.920   3.2478 -12.94036 8.134393 
1 1 1    5   35   24 o   55.371   3.6644   28.263   3.7804   39.968   7.1035   23.638   4.4652   62.495   5.6832   48.247   4.6275 14.24818 7.328897 
1 1 1    5   35   25 o   84.220   2.6901   71.461   4.2480   72.818   7.4640   70.812   5.1664   84.631   4.4097   83.809   3.0822 0.8218613 5.380131 
1 1 1    5   35   26 o  135.920   2.7980  188.758   5.9332  185.128   13.598  189.612   6.5941  134.501   5.0549  137.339   2.4007 -2.838013 5.595968 
1 1 1    5   35   27 o   55.977   3.4957   31.989   3.5650   32.466   6.5787   31.791   4.2419   55.986   5.8753   55.968   3.7895 0.1802063E-01 6.991398 
1 1 1    5   35   28 o   42.595   3.6131   17.439   2.9422   14.725   3.5758   23.128   5.1772   37.897   4.7178   47.294   5.4735 -9.396614 7.226101 
1 1 1    5   35   29 o   37.722   5.4700   16.144   3.9124   13.846   6.3923   17.521   4.9472   34.619   9.1088   40.826   6.0590 -6.207077 10.93993 
1 1 1    5   35   30 o   21.750   6.0175   3.3119   3.7064   5.8985   6.1389   1.8283   4.6493   24.725   9.2371   18.776   7.7148 5.948914 12.03497 
1 1 1    5   35   31 o   33.367   6.3423   13.930   4.2558   8.3332   8.8923   15.593   4.8469   28.465   10.991   38.269   6.3327 -9.803822 12.68452 
1 1 1    5   35   32 o   23.074   6.1498   5.0761   3.9301   2.6867   6.3641   6.5491   4.9967   21.562   8.9589   24.585   8.4271 -3.023510 12.29951 
1 1 1    5   35   33 o   45.351   6.1280   23.263   5.0668   26.285   9.1211   21.915   6.0934   45.982   10.188   44.720   6.8129 1.262024 12.25609 
1 1 1    5   35   34 o   49.116   5.1901   0.0000   0.0000  ?   ?    25.622   5.0983  ?   ?    49.116   5.1901      ?      ? 
1 1 1    5   35   35 o   18.624   7.7023   0.0000   0.0000  ?   ?    2.2151   4.6700  ?   ?    18.624   7.7023      ?      ? 
1 1 1    5   35   36 o   43.924   6.7873   0.0000   0.0000  ?   ?    21.861   5.9625  ?   ?    43.924   6.7873      ?      ? 
1 1 1    5   35   37 o   34.405   8.9402   0.0000   0.0000  ?   ?    15.422   6.2068  ?   ?    34.405   8.9402      ?      ? 
1 1 1    5   35   38 o   23.543   9.8910   0.0000   0.0000  ?   ?    5.8741   7.8942  ?   ?    23.543   9.8910      ?      ? 
1 1 1    5   35   39 o   26.010   7.3129   8.8728   5.8201   12.259   8.2986   5.5949   8.1649   28.754   10.740   23.266   9.9280 5.487837 14.62585 
1 1 1    5   35   40 o   19.101   6.2048  -0.2123   5.3870  -2.9831   7.0718   3.6185   8.3152   16.877   7.9570   21.325   9.5228 -4.447563 12.40959 
1 1 1    5   36    0 o   45.998   4.7472   23.201   3.7081   31.826   5.3305   15.114   5.1615   55.690   4.8563   36.306   8.1583 0.000000 0.000000 
1 1 1    5   36    1 o   97.316   1.6014   94.869   3.1117   95.100   4.2817   94.611   4.5299   97.446   2.1970   97.186   2.3305 0.2597427 3.202815 
1 1 1    5   36    2 o   87.625   1.7092   76.683   2.9874   73.867   4.0513   80.039   4.4226   85.871   2.3589   89.379   2.4741 -3.507698 3.418423 
1 1 1    5   36    3 o   95.958   1.8518   92.386   3.4792   92.812   4.4901   91.745   5.5040   96.257   2.3324   95.659   2.8769 0.5979462 3.703586 
1 1 1    5   36    4 f  130.542   1.5632  170.061   4.0291  166.932   5.2692  174.465   6.2520  129.116   2.0405  131.967   2.3688 -2.850479 3.126452 
1 1 1    5   36    5 o   15.643   4.6090  -0.4284   2.5006  -2.5945   3.3003   2.4914   3.8316   12.393   5.7131   18.892   7.2341 -6.499145 9.218036 
1 1 1    5   36    6 o  152.934   1.4379  234.240   4.3971  235.883   6.1659  232.540   6.2725  153.482   2.0087  152.385   2.0581 1.096619 2.875851 
1 1 1    5   36    7 o  260.855   1.7522  682.189   9.0775  679.228   13.653  684.535   12.153  260.315   2.6224  261.396   2.3246 -1.080444 3.504348 
1 1 1    5   36    8 o   87.870   1.6764   77.268   2.9417   75.726   4.0349   79.017   4.2978   86.940   2.3205   88.801   2.4199 -1.861839 3.352726 
1 1 1    5   36    9 o  169.820   1.5056  288.411   5.1002  294.569   7.5234  283.174   6.9377  171.487   2.1936  168.153   2.0629 3.333496 3.011207 
1 1 1    5   36   10 o   40.634   3.1091   16.266   2.4803   21.402   3.7948   12.436   3.2773   46.131   4.1131   35.137   4.6635 10.99384 6.218185 
1 1 1    5   36   11 o  202.497   1.9963  407.113   7.6114  422.847   13.340  399.519   9.2681  205.286   3.2491  199.708   2.3204 5.578476 3.992592 
1 1 1    5   36   12 o   80.694   2.1179   65.319   3.4171   65.929   4.7899   64.688   4.8762   81.081   2.9538   80.308   3.0360 0.7729263 4.235776 
1 1 1    5   36   13 o  215.754   1.9885  472.372   7.5392  478.570   8.8030  455.313   14.604  218.596   2.0135  212.911   3.4295 5.684906 3.976945 
1 1 1    5   36   14 o  101.902   1.6827  104.311   3.2010  104.703   3.8875  103.486   5.6408  102.245   1.9011  101.559   2.7771 0.6855011 3.365465 
1 1 1    5   36   15 f  120.113   1.6780  144.230   3.9704  142.393   5.1696  146.873   6.1999  119.207   2.1683  121.019   2.5616 -1.811852 3.356073 
1 1 1    5   36   16 o   66.075   2.1064   43.428   2.4784   42.956   2.8984   44.711   4.7800   65.471   2.2135   66.678   3.5844 -1.207825 4.212764 
1 1 1    5   36   17 o  108.911   2.8602  121.709   5.1946  115.547   10.813  123.558   5.9228  106.852   5.0598  110.971   2.6686 -4.119705 5.720416 
1 1 1    5   36   18 o   45.974   4.1089   21.894   3.5525   20.232   6.0420   22.773   4.3918   44.477   6.7923   47.472   4.6258 -2.994442 8.217839 
1 1 1    5   36   19 o   45.769   6.0827   22.494   5.3041   20.272   8.3481   23.999   6.8688   43.167   9.8785   48.372   7.1001 -5.204365 12.16539 
1 1 1    5   36   20 o   96.579   2.4624   95.086   4.5049   90.037   7.6140   97.805   5.5878   94.475   4.0296   98.683   2.8312 -4.208443 4.924804 
1 1 1    5   36   21 o   53.270   3.6925   29.252   3.6718   27.632   6.3751   30.056   4.4917   51.991   6.1310   54.550   4.1170 -2.559105 7.385053 
1 1 1    5   36   22 o   53.464   4.4137   25.477   4.0675   37.515   8.8350   22.239   4.5820   60.151   7.3440   46.776   4.8978 13.37485 8.827435 
1 1 1    5   36   23 o   96.389   2.4336   93.520   4.3909   94.608   7.7285   93.001   5.3357   96.642   3.9985   96.137   2.7751 0.5042572 4.867175 
1 1 1    5   36   24 o   36.829   5.2909   15.914   3.5649   10.607   6.1800   18.560   4.3642   31.073   9.2584   42.586   5.1240 -11.51303 10.58175 
1 1 1    5   36   25 o   43.225   4.0449   19.920   3.3192   16.890   5.3737   21.789   4.2206   40.236   6.6777   46.214   4.5664 -5.977726 8.089722 
1 1 1    5   36   26 o   21.727   5.7551   4.0981   3.4265   1.2349   5.8925   5.5610   4.2118   20.217   8.5219   23.238   7.7370 -3.021130 11.51021 
1 1 1    5   36   27 o   20.543   4.8721   2.6639   3.2611  -9.2302   5.7465   8.3141   3.9606   13.623   6.6266   27.463   7.1441 -13.83944 9.744250 
1 1 1    5   36   28 o   17.528   5.4568  -0.8626   3.7064   0.8238   5.5838  -2.1909   4.9556   19.208   8.2037   15.849   7.1975 3.358843 10.91350 
1 1 1    5   36   29 f   31.731   5.1466   12.508   3.7967   1.4647   6.0916   19.523   4.8551   20.317   8.6192   43.144   5.6266 -22.82729 10.29319 
1 1 1    5   36   30 o   22.617   6.0104   3.1357   3.7854   9.0793   6.3236  -0.1837   4.7257   28.312   9.4803   16.922   7.3908 11.38976 12.02084 
1 1 1    5   36   31 o   24.679   6.1368   6.5050   3.6863   6.7324   6.0097   6.3679   4.6675   25.224   9.1816   24.134   8.1449 1.089788 12.27360 
1 1 1    5   36   32 o   36.325   6.4091   15.096   3.9452   16.888   9.1281   14.684   4.3749   35.682   11.371   36.967   5.9172 -1.285473 12.81824 
1 1 1    5   36   33 o   28.338   9.0181   0.0000   0.0000  ?   ?    9.7734   5.7431  ?   ?    28.338   9.0181      ?      ? 
1 1 1    5   36   34 o   42.095   5.6481   0.0000   0.0000  ?   ?    19.144   4.7552  ?   ?    42.095   5.6481      ?      ? 
1 1 1    5   36   35 o   17.503   7.8668   0.0000   0.0000  ?   ?   -0.4684   5.7564  ?   ?    17.503   7.8668      ?      ? 
1 1 1    5   36   36 o   31.149   8.9291   0.0000   0.0000  ?   ?    12.723   5.8515  ?   ?    31.149   8.9291      ?      ? 
1 1 1    5   36   37 o   24.059   8.8329   0.0000   0.0000  ?   ?    7.1942   5.5723  ?   ?    24.059   8.8329      ?      ? 
1 1 1    5   36   38 o   20.819   8.6229   0.0000   0.0000  ?   ?    4.0798   5.8667  ?   ?    20.819   8.6229      ?      ? 
1 1 1    5   36   39 o   22.767   9.0214   0.0000   0.0000  ?   ?    6.6221   6.0958  ?   ?    22.767   9.0214      ?      ? 
1 1 1    5   37    0 o  121.029   2.1564  147.070   5.2074  145.113   7.4998  148.891   7.2361  120.240   3.1234  121.819   2.9740 0.000000 0.000000 
1 1 1    5   37    1 o   35.022   4.2389   12.190   2.8644   15.154   4.5766   10.281   3.6727   38.694   5.9138   31.350   6.0744 7.344091 8.477713 
1 1 1    5   37    2 o   84.424   1.9356   71.568   3.2261   72.154   4.2453   70.767   4.9632   84.851   2.5016   83.996   2.9544 0.8549957 3.871276 
1 1 1    5   37    3 f   63.653   2.4056   40.409   3.0071   39.309   3.8757   42.073   4.7665   62.594   3.0959   64.713   3.6828 -2.119076 4.811227 
1 1 1    5   37    4 o  127.497   1.4986  162.809   3.8211  163.652   5.3892  161.956   5.4187  127.830   2.1080  127.164   2.1306 0.6657867 2.997136 
1 1 1    5   37    5 o   74.761   1.9960   56.058   2.9787   56.345   4.0923   55.736   4.3439   74.971   2.7292   74.552   2.9133 0.4190598 3.992028 
1 1 1    5   37    6 o  180.327   1.4673  325.499   5.2905  320.161   7.3791  331.144   7.5890  178.808   2.0634  181.846   2.0867 -3.038193 2.934598 
1 1 1    5   37    7 o   18.658   4.5623   1.7330   2.5521  -3.2894   3.7122   6.2344   3.5144   12.867   5.9801   24.449   6.8917 -11.58234 9.124528 
1 1 1    5   37    8 o   76.248   1.8834   58.155   2.8677   62.869   4.1506   53.849   3.9667   79.202   2.6203   73.295   2.7060 5.907021 3.766723 
1 1 1    5   37    9 o   93.421   1.7922   87.909   3.3092   90.569   4.3958   84.430   5.0274   95.077   2.3117   91.764   2.7393 3.313988 3.584359 
1 1 1    5   37   10 o   26.755   4.3542   7.9056   2.4612   3.2512   3.7311   11.491   3.2747   19.770   7.2308   33.739   4.8530 -13.96946 8.708359 
1 1 1    5   37   11 o  115.346   1.9672  133.711   4.5224  136.341   6.1796  130.677   6.6361  116.587   2.6502  114.104   2.9079 2.482742 3.934431 
1 1 1    5   37   12 o  127.094   1.7652  161.901   4.4845  160.005   6.2256  163.945   6.4653  126.326   2.4641  127.863   2.5282 -1.537003 3.530399 
1 1 1    5   37   13 o   49.073   2.7772   23.240   2.6023   21.117   3.1745   27.588   4.5434   45.834   3.4631   52.311   4.3427 -6.476913 5.554460 
1 1 1    5   37   14 o   79.835   1.9776   64.186   2.8989   64.529   3.4747   63.399   5.2580   80.244   2.1651   79.425   3.3100 0.8192596 3.955219 
1 1 1    5   37   15 o  107.376   1.8501  117.428   3.4298  119.210   3.9704  112.189   6.8079  109.096   1.8197  105.655   3.2218 3.440933 3.700148 
1 1 1    5   37   16 f   53.957   2.8214   28.888   3.0147   26.260   3.9399   32.600   4.6823   51.056   3.8584   56.857   4.1176 -5.801350 5.642865 
1 1 1    5   37   17 o   31.094   4.2283   8.6587   2.2130   7.3180   2.5022   13.475   4.7425   26.476   4.9096   35.713   6.8854 -9.236975 8.456570 
1 1 1    5   37   18 o   21.453   6.1889   1.6162   4.2676  -0.6083   5.8264   4.1911   6.2684   18.975   8.2469   23.931   9.2303 -4.956238 12.37774 
1 1 1    5   37   19 o   81.745   2.7025   65.471   4.1764   73.273   7.3739   61.786   5.0676   85.128   4.3311   78.362   3.2335 6.766273 5.404960 
1 1 1    5   37   20 o   46.606   4.1617   21.785   3.6570   23.562   6.4389   20.938   4.4431   47.818   6.7328   45.394   4.8939 2.423626 8.323469 
1 1 1    5   37   21 o  118.645   2.8165  135.974   5.3227  153.627   12.296  131.903   5.9046  122.740   5.0089  114.550   2.5773 8.189949 5.633038 
1 1 1    5   37   22 o   27.813   5.9138   7.1837   3.4150   12.274   6.1652   4.9304   4.1018   33.277   9.0330   22.349   7.6353 10.92761 11.82765 
1 1 1    5   37   23 o   42.448   4.6165   17.035   3.6804   24.031   6.7881   14.122   4.3800   47.915   7.0834   36.980   5.9221 10.93487 9.232912 
1 1 1    5   37   24 o   50.251   3.7176   24.071   3.5599   32.665   6.3235   20.083   4.3073   56.232   5.6227   44.271   4.8648 11.96115 7.435140 
1 1 1    5   37   25 o   56.011   4.4353   32.660   4.0208   32.910   8.7806   32.594   4.5228   55.438   7.9193   56.583   3.9966 -1.144855 8.870620 
1 1 1    5   37   26 o   20.502   5.7035   2.4438   3.2496   5.6158   5.8174   1.0051   3.9179   24.226   9.0035   16.779   7.0040 7.447115 11.40700 
1 1 1    5   37   27 o  103.626   2.7273  109.595   5.6367  109.583   7.6921  109.609   8.2837  103.699   3.7089  103.553   3.9997 0.1451111 5.454689 
1 1 1    5   37   28 o   46.680   4.2449   22.455   3.9068   28.298   6.0910   18.372   5.0922   51.752   5.8848   41.609   6.1191 10.14303 8.489708 
1 1 1    5   37   29 o   55.261   3.8118   32.000   4.0905   31.672   6.5914   32.206   5.2166   54.728   6.0219   55.793   4.6750 -1.064903 7.623565 
1 1 1    5   37   30 f   48.537   4.1129   25.247   3.9128   23.973   6.0646   26.156   5.1213   47.156   6.4304   49.918   5.1298 -2.761330 8.225801 
1 1 1    5   37   31 o   24.030   6.4306   1.2183   4.1269   14.662   8.4175  -3.0355   4.7350   33.486   10.938   14.573   6.7657 18.91315 12.86124 
1 1 1    5   37   32 o   14.492   6.9357   0.0000   0.0000  ?   ?   -6.0590   5.6774  ?   ?    14.492   6.9357      ?      ? 
1 1 1    5   37   33 o   42.593   5.6903   0.0000   0.0000  ?   ?    19.664   4.8473  ?   ?    42.593   5.6903      ?      ? 
1 1 1    5   37   34 o   21.842   8.6553   0.0000   0.0000  ?   ?    4.8609   5.6114  ?   ?    21.842   8.6553      ?      ? 
1 1 1    5   37   35 o   35.091   8.6555   0.0000   0.0000  ?   ?    15.814   6.0448  ?   ?    35.091   8.6555      ?      ? 
1 1 1    5   37   36 o   37.094   8.1136   0.0000   0.0000  ?   ?    17.228   5.8538  ?   ?    37.094   8.1136      ?      ? 
1 1 1    5   37   37 o   18.863   8.2048   0.0000   0.0000  ?   ?    1.8618   5.7760  ?   ?    18.863   8.2048      ?      ? 
1 1 1    5   37   38 o   18.825   8.1987   0.0000   0.0000  ?   ?    2.3936   5.7814  ?   ?    18.825   8.1987      ?      ? 
1 1 1    5   38    0 f  109.132   2.5691  120.135   5.5431  122.645   7.4052  116.936   8.3595  110.482   3.3581  107.782   3.8890 0.000000 0.000000 
1 1 1    5   38    1 o   80.783   2.0444   65.168   3.2821   63.048   4.3706   67.909   4.9700   79.294   2.7559   82.272   3.0205 -2.977715 4.088820 
1 1 1    5   38    2 o  191.206   1.6600  367.401   6.2575  359.838   9.6498  372.889   8.2200  189.469   2.5465  192.943   2.1302 -3.473892 3.320012 
1 1 1    5   38    3 o   79.161   1.9481   62.843   3.0842   62.480   4.3479   63.211   4.3758   78.931   2.7542   79.391   2.7558 -0.4604645 3.896219 
1 1 1    5   38    4 o  164.307   1.6315  270.625   5.2874  271.072   6.9301  270.003   8.1792  164.498   2.1064  164.116   2.4919 0.3820801 3.262912 
1 1 1    5   38    5 o   78.062   2.0248   61.165   3.1478   60.932   4.6666   61.359   4.2640   77.913   2.9948   78.211   2.7259 -0.2980423 4.049615 
1 1 1    5   38    6 o  136.794   1.7631  185.568   4.6926  196.353   7.6677  179.109   5.9334  139.899   2.7405  133.689   2.2191 6.209259 3.526269 
1 1 1    5   38    7 o  118.813   1.5361  141.326   3.6430  139.439   4.9840  143.490   5.3381  117.969   2.1124  119.657   2.2306 -1.687607 3.072105 
1 1 1    5   38    8 o   16.514   4.5604   0.5782   2.5430   3.8867   3.2997  -4.2616   3.9909   20.210   6.8482   12.818   6.0241 7.392145 9.120723 
1 1 1    5   38    9 o   50.953   2.5978   26.145   2.6432   26.812   3.6669   25.424   3.8135   51.640   3.5505   50.266   3.7933 1.373669 5.195697 
1 1 1    5   38   10 o   53.149   2.5269   28.721   2.6453   26.307   4.0060   30.588   3.5226   51.117   3.9184   55.182   3.1918 -4.065445 5.053886 
1 1 1    5   38   11 o   79.242   2.1226   62.342   3.3284   58.476   4.3487   67.810   5.1715   76.326   2.8488   82.158   3.1473 -5.832016 4.245125 
1 1 1    5   38   12 o   88.220   1.8343   77.929   3.1145   77.526   3.9012   78.638   5.1720   87.944   2.2180   88.495   2.9222 -0.5513306 3.668601 
1 1 1    5   38   13 o  142.905   1.6986  204.803   4.8544  201.661   6.8525  207.969   6.8779  141.803   2.4162  144.008   2.3880 -2.205551 3.397164 
1 1 1    5   38   14 o   54.926   2.6060   31.333   2.6136   32.892   3.1592   27.953   4.6522   57.241   2.7596   52.610   4.4214 4.630753 5.211921 
1 1 1    5   38   15 o  119.838   1.6301  145.434   3.7806  149.970   4.8188  138.172   6.0971  122.337   1.9695  117.338   2.5981 4.999252 3.260218 
1 1 1    5   38   16 o   58.071   2.4793   34.559   2.5193   35.237   2.9406   32.690   4.8843   59.259   2.4812   56.883   4.2933 2.376274 4.958666 
1 1 1    5   38   17 o   18.887   4.9982   2.8833   2.5546   4.0464   3.0387   0.0796   4.7177   20.159   6.5718   17.615   7.5326 2.544043 9.996417 
1 1 1    5   38   18 o  105.005   2.5331  110.612   5.2375  114.706   8.2214  107.816   6.7948  106.557   3.8577  103.452   3.2840 3.105408 5.066269 
1 1 1    5   38   19 o  137.389   2.0303  189.266   5.3110  192.366   9.0467  187.636   6.5606  138.110   3.2752  136.668   2.4002 1.441742 4.060503 
1 1 1    5   38   20 f   63.410   3.8922   38.804   4.1497   46.017   8.9778   36.844   4.6796   66.519   6.7483   60.302   3.8801 6.216530 7.784317 
1 1 1    5   38   21 o  150.500   2.1239  227.369   5.9329  231.115   10.624  225.672   7.1521  151.169   3.5138  149.832   2.3867 1.337006 4.247739 
1 1 1    5   38   22 o   30.556   5.8078   10.064   3.4355   10.901   6.1784   9.6895   4.1335   31.294   9.2419   29.819   7.0361 1.475418 11.61551 
1 1 1    5   38   23 o   70.116   2.8367   48.693   3.7416   53.967   6.6550   46.255   4.5244   72.634   4.5812   67.599   3.3466 5.035202 5.673341 
1 1 1    5   38   24 o   31.660   5.3169   14.235   3.7433  -1.6457   8.1388   18.495   4.2157   20.989   9.3958   42.331   4.9795 -21.34128 10.63375 
1 1 1    5   38   25 o   24.291   5.1520   4.9047   3.7170  -6.0536   5.8168   12.468   4.8324   15.098   7.1571   33.484   7.4128 -18.38628 10.30406 
1 1 1    5   38   26 f   54.431   4.1569   31.452   4.4616   36.968   6.2820   25.839   6.3376   59.555   5.2742   49.307   6.4267 10.24813 8.313839 
1 1 1    5   38   27 o   39.424   4.9532   16.594   3.7893   19.806   5.9026   14.343   4.9422   42.912   6.8776   35.935   7.1299 6.976582 9.906416 
1 1 1    5   38   28 o   37.926   5.3476   16.791   3.7718   13.439   6.2984   18.666   4.7097   33.744   9.1167   42.109   5.5924 -8.364780 10.69528 
1 1 1    5   38   29 o   76.267   2.9209   59.271   4.3577   64.439   7.0413   56.063   5.5477   78.702   4.4734   73.832   3.7570 4.869728 5.841771 
1 1 1    5   38   30 o   44.858   5.7318   20.117   4.4062   32.097   9.1441   16.494   5.0285   51.499   9.2106   38.217   6.8248 13.28156 11.46353 
1 1 1    5   38   31 o   36.755   6.7651   17.758   5.0873   13.550   8.3675   20.226   6.4076   32.025   10.905   41.485   8.0086 -9.459942 13.53012 
1 1 1    5   38   32 o   55.129   4.4500   0.0000   0.0000  ?   ?    32.011   4.9065  ?   ?    55.129   4.4500      ?      ? 
1 1 1    5   38   33 o   29.347   7.8940   0.0000   0.0000  ?   ?    10.635   4.7352  ?   ?    29.347   7.8940      ?      ? 
1 1 1    5   38   34 o   37.428   8.0931   0.0000   0.0000  ?   ?    17.430   5.8866  ?   ?    37.428   8.0931      ?      ? 
1 1 1    5   38   35 o   20.365   8.4570   0.0000   0.0000  ?   ?    3.6499   5.6664  ?   ?    20.365   8.4570      ?      ? 
1 1 1    5   38   36 o   31.389   9.1963   0.0000   0.0000  ?   ?    13.364   6.1411  ?   ?    31.389   9.1963      ?      ? 
1 1 1    5   38   37 o   19.589   8.3561   0.0000   0.0000  ?   ?    3.4601   5.7805  ?   ?    19.589   8.3561      ?      ? 
1 1 1    5   39    0 o   51.919   4.0719   28.220   4.0964   27.384   6.1721   28.878   5.4765   51.030   6.1992   52.808   5.2813 0.000000 0.000000 
1 1 1    5   39    1 o   20.515   5.2942   3.4224   2.8428   4.5671   4.2111   2.4639   3.8534   22.197   7.7239   18.833   7.2426 3.363625 10.58833 
1 1 1    5   39    2 o   62.684   2.5881   39.454   3.2083   39.968   4.9334   39.077   4.2233   63.011   3.9147   62.356   3.3865 0.6541138 5.176202 
1 1 1    5   39    3 o  128.904   2.4534  166.304   5.1619  168.309   11.257  165.771   5.8086  129.199   4.3563  128.609   2.2582 0.5902863 4.906811 
1 1 1    5   39    4 o  125.996   1.6864  158.457   4.2248  165.305   6.3805  153.110   5.6377  128.396   2.4847  123.595   2.2807 4.800262 3.372746 
1 1 1    5   39    5 o  115.599   1.9080  133.954   4.3863  132.985   5.8887  135.160   6.5742  115.150   2.5570  116.049   2.8325 -0.8991852 3.815915 
1 1 1    5   39    6 o   82.506   1.9079   68.186   3.1450   65.858   4.3288   70.789   4.5770   81.020   2.6715   83.992   2.7247 -2.972443 3.815856 
1 1 1    5   39    7 o   36.027   4.0439   13.312   2.7508   13.128   3.4716   13.623   4.5092   36.034   4.8172   36.020   6.4967 0.1383591E-01 8.087770 
1 1 1    5   39    8 o  104.884   1.6021  110.265   3.3566  109.948   4.6298  110.616   4.8733  104.732   2.2103  105.037   2.3198 -0.3053589 3.204212 
1 1 1    5   39    9 o  124.104   1.5223  154.533   3.7742  159.155   5.2676  149.657   5.4102  126.021   2.0900  122.187   2.2139 3.834213 3.044565 
1 1 1    5   39   10 o  127.507   1.5168  162.395   3.8293  166.814   5.8804  159.142   5.0458  128.989   2.2794  126.025   2.0019 2.963799 3.033698 
1 1 1    5   39   11 o  119.882   1.7531  143.761   4.1893  139.442   5.6639  148.979   6.2249  117.911   2.4018  121.853   2.5543 -3.941902 3.506107 
1 1 1    5   39   12 f   45.933   2.9560   21.319   2.5960   21.381   3.2319   21.207   4.3581   46.089   3.5062   45.777   4.7602 0.3125458 5.912075 
1 1 1    5   39   13 o   48.722   2.8306   23.545   2.6087   22.744   3.1813   25.188   4.5577   47.543   3.3457   49.900   4.5669 -2.356323 5.661291 
1 1 1    5   39   14 o  137.968   1.6946  191.042   4.6695  191.807   6.4423  190.196   6.7778  138.272   2.3296  137.664   2.4617 0.6075287 3.389253 
1 1 1    5   39   15 o   39.300   3.6066   16.219   2.4984   16.856   2.9464   14.587   4.7137   40.884   3.6033   37.717   6.2488 3.167206 7.213256 
1 1 1    5   39   16 o   75.377   2.0027   58.096   2.8165   59.902   3.4449   54.456   4.8912   77.256   2.2296   73.498   3.3275 3.758247 4.005362 
1 1 1    5   39   17 o   64.366   2.4419   40.201   2.5284   39.132   2.8157   44.649   5.7449   62.425   2.2553   66.308   4.3320 -3.883385 4.883895 
1 1 1    5   39   18 o   45.520   3.0225   20.437   2.6871   18.381   3.3887   23.920   4.4104   42.575   3.9797   48.465   4.5501 -5.889874 6.044925 
1 1 1    5   39   19 o   77.743   2.8549   61.202   4.1883   61.813   7.2495   60.895   5.1314   77.843   4.6565   77.644   3.3044 0.1991959 5.709819 
1 1 1    5   39   20 o   55.439   3.7441   31.452   4.1026   32.688   6.3530   30.568   5.3732   56.263   5.6458   54.616   4.9191 1.647240 7.488153 
1 1 1    5   39   21 o   64.556   3.1496   42.465   3.8457   42.906   6.6220   42.241   4.7240   64.587   5.1264   64.525   3.6606 0.6174469E-01 6.299160 
1 1 1    5   39   22 o   19.115   5.6175   1.5421   3.3540   2.1135   5.8612   1.2639   4.0898   20.820   8.6209   17.409   7.2044 3.411299 11.23494 
1 1 1    5   39   23 o   30.523   6.2767   5.5681   3.2708   21.329   8.7772   3.0265   3.5247   42.335   10.422   18.712   6.9974 23.62342 12.55343 
1 1 1    5   39   24 o   41.878   5.2842   20.698   3.9303   15.097   6.7164   23.614   4.8469   36.035   9.2682   47.721   5.0783 -11.68607 10.56832 
1 1 1    5   39   25 o   34.382   5.5442   13.363   3.5599   13.510   6.2072   13.291   4.3457   33.946   8.9962   34.818   6.4824 -0.8720322 11.08844 
1 1 1    5   39   26 o   25.933   6.1720   6.9454   3.6757   9.4988   6.1572   5.5316   4.5817   28.798   9.3548   23.068   8.0538 5.730009 12.34404 
1 1 1    5   39   27 o   16.815   5.3220  -1.8602   3.6853   1.2353   5.7159  -4.0626   4.8213   19.416   8.2967   14.214   6.6678 5.202204 10.64399 
1 1 1    5   39   28 o   35.653   5.4339   14.705   3.7065   13.942   6.1172   15.148   4.6592   33.919   8.9041   37.388   6.2309 -3.468483 10.86773 
1 1 1    5   39   29 o   18.967   5.8483   1.0872   3.9595  -3.0466   7.9312   2.4594   4.5696   19.095   8.8230   18.839   7.6789 0.2558384 11.69662 
1 1 1    5   39   30 o   36.409   7.1218   16.113   5.1290   21.414   8.9414   13.513   6.2615   39.966   10.891   32.852   9.1792 7.114174 14.24365 
1 1 1    5   39   31 o   16.925   7.6976   0.0000   0.0000  ?   ?   -1.3590   5.7147  ?   ?    16.925   7.6976      ?      ? 
1 1 1    5   39   32 f   63.860   4.3385   0.0000   0.0000  ?   ?    43.225   5.5411  ?   ?    63.860   4.3385      ?      ? 
1 1 1    5   39   33 o   30.933   8.7494   0.0000   0.0000  ?   ?    12.480   5.6549  ?   ?    30.933   8.7494      ?      ? 
1 1 1    5   39   34 o   51.244   6.2713   0.0000   0.0000  ?   ?    29.860   6.4273  ?   ?    51.244   6.2713      ?      ? 
1 1 1    5   39   35 f   20.076   8.3424   0.0000   0.0000  ?   ?    3.5777   5.5190  ?   ?    20.076   8.3424      ?      ? 
1 1 1    5   39   36 o   23.087   8.9378   0.0000   0.0000  ?   ?    7.3496   5.8888  ?   ?    23.087   8.9378      ?      ? 
1 1 1    5   40    0 f  189.149   2.1751  359.213   8.2160  345.113   11.697  372.944   11.543  185.463   3.1555  192.834   2.9946 0.000000 0.000000 
1 1 1    5   40    1 o  134.412   1.6590  181.504   4.4262  178.233   6.6486  184.108   5.9317  133.298   2.4939  135.525   2.1884 -2.227127 3.317923 
1 1 1    5   40    2 o  182.798   1.6113  334.957   5.8542  335.538   8.7850  334.494   7.8515  182.915   2.4014  182.682   2.1490 0.2327576 3.222536 
1 1 1    5   40    3 o  124.514   1.6069  155.459   4.0010  152.853   5.6692  158.044   5.6473  123.471   2.2958  125.557   2.2489 -2.085434 3.213726 
1 1 1    5   40    4 o  181.602   2.6490  317.161   7.0484  354.607   18.089  310.458   7.6533  187.215   4.8312  175.989   2.1744 11.22615 5.297934 
1 1 1    5   40    5 o   98.827   1.8916   98.222   3.7253   95.419   5.4611  100.661   5.0948   97.489   2.8009  100.166   2.5432 -2.676910 3.783216 
1 1 1    5   40    6 o   59.396   3.0875   36.189   3.5755   38.593   4.6652   32.767   5.5662   61.898   3.7685   56.894   4.8918 5.004318 6.175051 
1 1 1    5   40    7 o   96.121   1.7282   92.664   3.3210   92.113   4.6250   93.249   4.7718   95.830   2.4131   96.411   2.4747 -0.5816345 3.456481 
1 1 1    5   40    8 o   36.666   3.6428   13.683   2.6598   12.988   3.8829   14.296   3.6508   35.758   5.4295   37.574   4.8582 -1.815689 7.285697 
1 1 1    5   40    9 o  112.986   1.5778  128.016   3.5617  135.833   5.0731  120.417   5.0017  116.395   2.1793  109.577   2.2823 6.817703 3.155609 
1 1 1    5   40   10 o   51.357   2.6110   26.511   2.6553   27.091   4.0697   26.081   3.5039   51.818   3.9269   50.895   3.4422 0.9230309 5.222026 
1 1 1    5   40   11 o  159.513   1.6395  254.872   5.2210  248.809   7.1399  261.839   7.6542  157.489   2.2668  161.537   2.3692 -4.047913 3.278942 
1 1 1    5   40   12 o   84.405   1.9088   72.514   3.0709   74.813   3.8381   68.424   5.1192   86.353   2.2223   82.456   3.1042 3.897575 3.817690 
1 1 1    5   40   13 o   49.049   2.8551   23.370   2.6612   21.427   3.2327   27.455   4.6876   46.083   3.5075   52.014   4.5061 -5.931225 5.710264 
1 1 1    5   40   14 o   19.756   5.1566   3.1602   2.6012   2.6341   3.2359   4.1209   4.3732   17.991   6.7093   21.521   7.8325 -3.529890 10.31323 
1 1 1    5   40   15 f   66.413   2.3891   44.286   3.1590   41.962   4.2320   47.209   4.7474   64.476   3.2818   68.351   3.4728 -3.874413 4.778185 
1 1 1    5   40   16 o   50.739   2.8457   24.725   2.4985   23.440   2.8523   28.963   5.1790   48.225   2.9573   53.252   4.8627 -5.027557 5.691404 
1 1 1    5   40   17 o   63.583   2.1717   39.936   2.5737   38.502   3.0935   43.159   4.6384   61.865   2.5002   65.302   3.5515 -3.437378 4.343314 
1 1 1    5   40   18 o   21.817   5.1133   4.8875   2.5763   5.3409   3.2428   4.1114   4.2425   22.412   6.7124   21.222   7.7154 1.189997 10.22664 
1 1 1    5   40   19 o   43.610   4.1360   21.180   3.1046   9.6402   4.3024   33.717   4.4843   29.630   7.2986   57.590   3.8934 -27.95996 8.272087 
1 1 1    5   40   20 o   45.325   4.1371   20.112   3.4900   25.152   6.4706   18.045   4.1445   48.815   6.6277   41.835   4.9533 6.979637 8.274199 
1 1 1    5   40   21 f   14.676   4.8655  -4.4867   3.4968  -3.0115   5.5913  -5.4342   4.4813   16.409   7.5112   12.943   6.1865 3.466246 9.730918 
1 1 1    5   40   22 o   15.668   5.1043  -3.1434   3.6651  -3.6610   5.7418  -2.7875   4.7614   16.257   7.5101   15.080   6.9146 1.177812 10.20851 
1 1 1    5   40   23 o   18.664   5.7100  -0.4080   4.1091   3.0441   5.6554  -4.2683   5.9805   21.139   8.5687   16.189   7.5495 4.950264 11.42004 
1 1 1    5   40   24 o   19.508   5.6949   0.6010   3.3992   5.6281   6.3088  -1.4555   4.0350   24.414   9.3017   14.602   6.5733 9.811344 11.38990 
1 1 1    5   40   25 o   32.654   5.3989   10.328   3.7215   20.555   6.2453   4.6978   4.6342   43.414   7.1927   21.894   8.0535 21.51974 10.79789 
1 1 1    5   40   26 o   42.091   5.0254   20.558   3.8828   16.739   6.2764   22.926   4.9420   37.623   8.5354   46.560   5.3072 -8.936382 10.05081 
1 1 1    5   40   27 o   38.067   5.4034   16.455   3.8718   18.416   6.3470   15.292   4.8863   39.405   8.3127   36.729   6.9056 2.675148 10.80684 
1 1 1    5   40   28 o   70.205   3.9931   53.235   4.7118   52.295   9.6494   53.529   5.3992   68.426   7.0509   71.983   3.7503 -3.556313 7.986259 
1 1 1    5   40   29 o   41.233   6.6239   22.958   5.0325   17.281   9.6680   25.068   5.8939   34.719   11.722   47.746   6.1721 -13.02691 13.24787 
1 1 1    5   40   30 f   37.093   8.0348   0.0000   0.0000  ?   ?    16.796   5.7926  ?   ?    37.093   8.0348      ?      ? 
1 1 1    5   40   31 o   27.549   7.9790   0.0000   0.0000  ?   ?    9.5019   4.6489  ?   ?    27.549   7.9790      ?      ? 
1 1 1    5   40   32 o   18.819   8.0297   0.0000   0.0000  ?   ?    2.1953   5.3400  ?   ?    18.819   8.0297      ?      ? 
1 1 1    5   40   33 o   22.535   8.6629   0.0000   0.0000  ?   ?    5.9882   5.5119  ?   ?    22.535   8.6629      ?      ? 
1 1 1    5   40   34 o   37.627   8.1388   0.0000   0.0000  ?   ?    18.004   5.9514  ?   ?    37.627   8.1388      ?      ? 
1 1 1    5   41    0 o   21.055   7.7022   6.5651   3.9978   7.4498   6.7301   6.0827   4.9696   22.110   11.622   20.000   10.111 0.000000 0.000000 
1 1 1    5   41    1 f   38.890   3.6288   15.115   2.7970   13.662   3.6670   17.136   4.3253   36.705   4.9952   41.076   5.2650 -4.371246 7.257576 
1 1 1    5   41    2 o   64.168   2.5395   42.692   3.1594   51.707   4.3227   32.353   4.6290   71.723   3.0135   56.612   4.0884 15.11097 5.078949 
1 1 1    5   41    3 o   71.251   2.1320   50.980   3.0365   49.302   4.2142   52.792   4.3791   70.033   3.0087   72.469   3.0214 -2.435463 4.263937 
1 1 1    5   41    4 o   65.963   2.4541   43.749   3.1943   44.236   4.9495   43.400   4.1817   66.240   3.7360   65.685   3.1832 0.5559082 4.908223 
1 1 1    5   41    5 o  119.299   1.6275  142.468   3.8758  138.126   5.2894  147.502   5.6955  117.348   2.2537  121.250   2.3486 -3.901520 3.255045 
1 1 1    5   41    6 o   72.939   2.3646   53.897   3.4270   57.672   4.7009   49.616   5.0066   75.716   3.1043   70.162   3.5679 5.553772 4.729292 
1 1 1    5   41    7 o   19.857   4.7286   2.0271   2.6061   7.5442   4.0264  -1.9502   3.4187   26.583   7.3373   13.130   5.9669 13.45323 9.457267 
1 1 1    5   41    8 o   63.781   2.2633   41.194   2.8704   37.895   4.1745   44.152   3.9534   61.316   3.4041   66.246   2.9839 -4.929634 4.526697 
1 1 1    5   41    9 o   30.110   4.3785   9.6473   2.5800   8.1027   3.8092   10.956   3.5069   27.461   6.9310   32.760   5.3524 -5.298536 8.757094 
1 1 1    5   41   10 o   55.177   2.5267   30.949   2.7672   28.675   4.0755   32.895   3.7693   53.243   3.8272   57.110   3.3000 -3.866875 5.053474 
1 1 1    5   41   11 o   26.389   5.2532   7.4462   2.8486   7.2648   3.6751   7.7191   4.5085   25.972   6.9402   26.806   7.8878 -0.8346157 10.50638 
1 1 1    5   41   12 o  108.959   1.7734  121.020   3.6778  125.027   4.5917  113.848   6.1430  111.608   2.0571  106.309   2.8892 5.298309 3.546703 
1 1 1    5   41   13 o   51.034   3.4867   28.692   3.0497   31.180   3.5992   22.360   5.7427   55.577   3.2381   46.492   6.1760 9.084320 6.973379 
1 1 1    5   41   14 o   17.786   4.9713   1.6908   2.3676   1.0860   2.7620   3.3667   4.5975   14.852   6.0014   20.720   7.9271 -5.867507 9.942595 
1 1 1    5   41   15 o   23.803   5.2372   2.6972   2.3887   0.7753   2.6113   12.550   5.9126   14.085   5.7836   33.521   8.7329 -19.43612 10.47437 
1 1 1    5   41   16 o   79.308   2.3735   63.905   3.7497   68.554   5.2172   58.937   5.3929   82.356   3.1675   76.261   3.5358 6.094467 4.747054 
1 1 1    5   41   17 o   37.352   3.4501   11.380   2.2795   8.2381   2.5913   22.131   4.7930   28.365   4.5678   46.338   5.1718 -17.97343 6.900123 
1 1 1    5   41   18 f   79.182   2.7625   63.380   4.2482   66.461   6.9546   61.545   5.3656   80.529   4.3181   77.836   3.4467 2.692131 5.525004 
1 1 1    5   41   19 o   28.553   5.9646   9.2415   3.6457   8.2869   5.5430   9.9692   4.8397   27.354   8.8753   29.751   7.9708 -2.396795 11.92916 
1 1 1    5   41   20 o   43.963   4.2395   19.632   3.6547   24.005   5.9267   16.949   4.6425   47.701   6.2124   40.226   5.7705 7.474873 8.478964 
1 1 1    5   41   21 o   32.215   5.4400   12.419   3.6328   7.2072   5.7899   15.802   4.6653   25.810   9.0495   38.620   6.0400 -12.80977 10.88004 
1 1 1    5   41   22 f   25.597   6.6495   5.5144   3.7700   10.144   8.3710   4.3364   4.2224   30.007   10.845   21.187   7.6977 8.820358 13.29897 
1 1 1    5   41   23 o   27.067   6.1598   7.2066   3.5375   11.956   6.6171   5.3061   4.1858   31.696   9.6080   22.439   7.7109 9.257206 12.31956 
1 1 1    5   41   24 o   38.270   6.0239   16.974   4.4844   20.374   6.7756   14.324   5.9820   41.799   8.4005   34.740   8.6360 7.059265 12.04781 
1 1 1    5   41   25 o   38.193   5.2044   15.128   3.7858   23.744   6.4590   10.618   4.6725   46.289   6.9768   30.096   7.7244 16.19355 10.40879 
1 1 1    5   41   26 o   22.289   6.3658   4.1449   4.5515  -0.8748   7.9776   6.5675   5.5421   20.290   9.1821   24.289   8.8195 -3.998756 12.73164 
1 1 1    5   41   27 o   28.657   6.8772   8.9117   4.2079   14.393   8.4605   7.1102   4.8503   32.660   10.966   24.655   8.3028 8.005356 13.75445 
1 1 1    5   41   28 o   20.634   6.4686   1.1429   4.6715   3.8708   9.2248   0.2020   5.4175   23.638   10.325   17.630   7.7950 6.008253 12.93715 
1 1 1    5   41   29 f   43.038   6.2521   22.302   4.8797   27.067   8.8516   20.222   5.8487   44.834   10.112   41.243   7.3551 3.591019 12.50411 
1 1 1    5   41   30 o   46.855   5.2770   0.0000   0.0000  ?   ?    23.980   4.9451  ?   ?    46.855   5.2770      ?      ? 
1 1 1    5   41   31 o   68.939   3.8975   0.0000   0.0000  ?   ?    49.998   5.3738  ?   ?    68.939   3.8975      ?      ? 
1 1 1    5   41   32 f   43.986   6.6451   0.0000   0.0000  ?   ?    22.379   5.8459  ?   ?    43.986   6.6451      ?      ? 
1 1 1    5   41   33 o   54.758   5.8658   0.0000   0.0000  ?   ?    34.100   6.4240  ?   ?    54.758   5.8658      ?      ? 
1 1 1    5   42    0 o   13.094   6.1431  -0.5638   3.9155  -1.0015   6.5917  -0.3252   4.8673   13.882   9.2389   12.306   8.0988 0.000000 0.000000 
1 1 1    5   42    1 o   30.248   4.3545   9.8253   2.6095   14.695   3.7398   5.2038   3.6431   37.986   4.9225   22.510   7.1845 15.47647 8.709066 
1 1 1    5   42    2 o   87.434   2.0332   76.986   3.5270   77.365   4.7071   76.502   5.3259   87.715   2.6832   87.153   3.0555 0.5619507 4.066420 
1 1 1    5   42    3 o   26.483   5.1183   7.5423   2.9539   4.1435   4.2791   10.637   4.0828   21.464   7.7540   31.502   6.6831 -10.03761 10.23658 
1 1 1    5   42    4 o   93.409   1.9153   87.824   3.5529   88.253   4.7575   87.283   5.3422   93.700   2.5387   93.117   2.8685 0.5830078 3.830581 
1 1 1    5   42    5 o   72.145   2.6170   52.608   3.7686   57.256   5.4061   48.215   5.2562   75.266   3.5913   69.023   3.8075 6.243446 5.234005 
1 1 1    5   42    6 o   54.600   2.5200   30.233   2.7426   32.143   3.8152   28.190   3.9455   56.420   3.3811   52.780   3.7377 3.639294 5.040017 
1 1 1    5   42    7 o  137.482   1.6758  189.872   4.5006  189.610   5.7745  190.278   7.1832  137.433   2.1008  137.531   2.6115 -0.9764099E-01 3.351639 
1 1 1    5   42    8 o   44.170   2.9031   19.722   2.5592   18.504   3.4861   21.146   3.7688   42.701   4.0821   45.639   4.1290 -2.938412 5.806182 
1 1 1    5   42    9 o   45.395   2.8071   20.908   2.5476   21.204   3.5706   20.600   3.6359   45.734   3.9037   45.056   4.0349 0.6773872 5.614190 
1 1 1    5   42   10 o   51.099   2.5738   26.749   2.5914   24.169   3.8967   28.795   3.4699   48.799   3.9926   53.398   3.2491 -4.598763 5.147524 
1 1 1    5   42   11 o   51.684   3.0424   27.258   3.0695   27.471   3.9452   26.930   4.8861   52.045   3.7902   51.323   4.7602 0.7216949 6.084774 
1 1 1    5   42   12 o   54.197   2.6617   30.014   2.8163   30.825   3.6395   28.803   4.4465   55.208   3.2961   53.186   4.1801 2.022186 5.323349 
1 1 1    5   42   13 o  128.725   1.5787  167.833   3.9536  172.237   5.0746  161.032   6.3065  130.975   1.9372  126.476   2.4932 4.498756 3.157339 
1 1 1    5   42   14 o   58.240   2.4849   34.630   2.7958   35.351   3.5463   33.447   4.5448   59.155   2.9974   57.324   3.9641 1.831036 4.969762 
1 1 1    5   42   15 o   85.761   1.8751   74.838   3.0931   76.595   3.9017   71.865   5.0748   87.238   2.2362   84.283   3.0106 2.955399 3.750225 
1 1 1    5   42   16 o   36.844   4.9193   14.379   3.4069   17.186   5.6164   12.745   4.2853   39.462   7.3895   34.225   6.4955 5.236763 9.838515 
1 1 1    5   42   17 o   22.612   5.4896   5.2728   3.2423   0.4158   5.7228   7.5687   3.9346   19.077   8.2303   26.147   7.2669 -7.070524 10.97930 
1 1 1    5   42   18 o   36.946   4.9234   15.534   3.3597   12.670   5.5696   17.172   4.2124   33.267   8.3716   40.626   5.1843 -7.359306 9.846882 
1 1 1    5   42   19 o   58.751   3.2728   33.612   3.6475   42.565   6.5140   29.523   4.4025   63.900   5.0971   53.602   4.1066 10.29777 6.545564 
1 1 1    5   42   20 o   44.035   4.0749   19.052   3.3898   24.682   6.1239   16.565   4.0702   48.176   6.3557   39.893   5.1014 8.283199 8.149819 
1 1 1    5   42   21 o   25.648   6.1613   7.5909   3.6208   2.4487   8.3889   8.7682   4.0140   23.409   10.029   27.886   7.1607 -4.477232 12.32265 
1 1 1    5   42   22 o   16.477   5.2424  -0.9259   3.3738  -1.8419   6.1529  -0.5321   4.0344   17.700   8.0332   15.254   6.7379 2.446074 10.48480 
1 1 1    5   42   23 o   18.035   5.6290  -0.5756   4.1004  -3.8254   6.0714   2.1496   5.5599   16.288   7.6001   19.783   8.3055 -3.494419 11.25795 
1 1 1    5   42   24 o   19.155   5.9251   1.2193   3.9456  -3.5373   8.5768   2.4962   4.4438   19.587   9.0981   18.722   7.5929 0.8650208 11.85024 
1 1 1    5   42   25 o   41.602   6.1549   21.608   4.2285   18.984   8.9480   22.363   4.7981   37.410   11.139   45.794   5.2388 -8.383934 12.30972 
1 1 1    5   42   26 f   21.228   6.4356   2.3932   4.6021   4.9831   8.0929   1.1555   5.5948   23.803   10.008   18.652   8.0935 5.150972 12.87128 
1 1 1    5   42   27 o   33.425   6.6251   15.503   4.6563   11.622   8.4182   17.213   5.5892   28.989   10.819   37.861   7.6490 -8.871862 13.25015 
1 1 1    5   42   28 o   35.253   6.3005   16.124   4.0920   15.626   8.5334   16.273   4.6631   32.431   11.013   38.074   6.1238 -5.642673 12.60103 
1 1 1    5   42   29 o   23.357   7.4714   0.0000   0.0000  ?   ?    6.6248   3.9382  ?   ?    23.357   7.4714      ?      ? 
1 1 1    5   42   30 o   49.954   4.9219   0.0000   0.0000  ?   ?    27.077   4.9173  ?   ?    49.954   4.9219      ?      ? 
1 1 1    5   42   31 f   30.324   8.7154   0.0000   0.0000  ?   ?    12.185   5.5676  ?   ?    30.324   8.7154      ?      ? 
1 1 1    5   42   32 o   19.547   8.2906   0.0000   0.0000  ?   ?    3.5977   5.6339  ?   ?    19.547   8.2906      ?      ? 
1 1 1    5   43    0 o   43.785   4.5689   20.094   3.8138   22.035   5.8301   18.643   5.0423   45.676   6.6100   41.893   6.3093 0.000000 0.000000 
1 1 1    5   43    1 o   88.616   1.9045   79.050   3.3749   77.198   4.7534   80.932   4.7925   87.565   2.7142   89.667   2.6724 -2.102234 3.809008 
1 1 1    5   43    2 o  139.853   1.8559  195.208   4.9239  201.982   8.4884  191.772   6.0447  141.531   2.9988  138.175   2.1873 3.355637 3.711771 
1 1 1    5   43    3 o   32.583   4.0739   11.202   2.5517   8.2290   3.5393   14.420   3.6823   27.615   6.5075   37.552   4.9029 -9.937361 8.147736 
1 1 1    5   43    4 o   72.241   2.3029   53.242   3.2116   54.853   4.0794   50.615   5.2085   73.794   2.7641   70.687   3.6842 3.107224 4.605777 
1 1 1    5   43    5 o   70.762   2.4005   49.927   3.3734   43.888   4.4758   57.870   5.1329   65.877   3.3971   75.647   3.3927 -9.770149 4.801066 
1 1 1    5   43    6 o   44.846   3.4924   20.747   3.1005   19.429   4.6357   21.813   4.1705   43.459   5.3334   46.233   4.5103 -2.773552 6.984857 
1 1 1    5   43    7 o   31.875   4.1580   10.429   2.5678   8.1238   3.3755   13.596   3.9560   27.432   6.2843   36.318   5.4463 -8.885942 8.315947 
1 1 1    5   43    8 o   49.616   3.1090   26.254   2.9098   29.504   3.7104   21.061   4.6899   53.980   3.4368   45.252   5.1820 8.727516 6.218085 
1 1 1    5   43    9 o   47.523   2.6910   22.954   2.5555   23.904   3.6027   21.992   3.6255   48.531   3.7117   46.514   3.8972 2.016380 5.381929 
1 1 1    5   43   10 o   13.621   4.2994  -1.3482   2.4330  -3.0195   3.6280   0.0177   3.2798   12.670   5.8976   14.572   6.2576 -1.901835 8.598784 
1 1 1    5   43   11 o   86.135   1.9974   75.109   3.4257   77.286   4.6727   72.580   5.0371   87.532   2.6691   84.738   2.9722 2.794388 3.994770 
1 1 1    5   43   12 o   74.001   2.0087   54.059   2.8944   50.050   3.6408   60.945   4.7717   70.429   2.5847   77.573   3.0756 -7.144028 4.017442 
1 1 1    5   43   13 o  109.176   1.6984  120.010   3.6626  119.243   4.8095  121.069   5.6509  108.828   2.2097  109.524   2.5798 -0.6955948 3.396748 
1 1 1    5   43   14 o   92.718   2.5610   87.593   4.7412   86.019   6.8687   89.025   6.5526   91.869   3.7383   93.568   3.5015 -1.699730 5.122069 
1 1 1    5   43   15 o   54.905   3.4207   30.839   3.6181   32.464   6.0415   29.930   4.5179   55.790   5.4145   54.020   4.1817 1.770180 6.841301 
1 1 1    5   43   16 o   17.376   5.2720   0.3962   3.1324   1.6338   5.3486  -0.2498   3.8644   19.438   8.1527   15.315   6.6863 4.122437 10.54391 
1 1 1    5   43   17 o   70.828   2.7925   52.549   3.6949   48.015   6.3367   54.885   4.5480   68.129   4.6505   73.526   3.0928 -5.397041 5.585029 
1 1 1    5   43   18 o   38.886   4.8438   17.566   3.4511   12.521   5.4986   20.845   4.4329   32.987   8.3282   44.786   4.9490 -11.79861 9.687678 
1 1 1    5   43   19 o   65.748   3.1676   47.217   3.7963   38.095   6.5270   51.881   4.6669   60.150   5.4256   71.346   3.2706 -11.19620 6.335175 
1 1 1    5   43   20 o   73.709   2.8574   57.243   3.9385   52.719   6.7491   59.579   4.8499   71.005   4.7526   76.413   3.1735 -5.408447 5.714700 
1 1 1    5   43   21 o   46.416   4.4609   24.811   3.6478   20.125   6.2335   27.251   4.4985   41.716   7.7612   51.116   4.4003 -9.400372 8.921844 
1 1 1    5   43   22 o   60.883   3.4893   36.975   4.0870   47.514   7.0577   31.658   5.0130   66.808   5.2821   54.958   4.5608 11.84928 6.978617 
1 1 1    5   43   23 o   54.620   3.9654   31.232   4.2258   36.053   6.9393   28.391   5.3276   57.583   6.0255   51.657   5.1568 5.926498 7.930852 
1 1 1    5   43   24 o   43.093   6.6369   21.108   5.0526   29.543   9.9027   18.139   5.8748   47.059   10.752   39.128   7.7835 7.930862 13.27385 
1 1 1    5   43   25 o   35.030   6.5436   16.827   4.7051   12.656   8.1772   18.891   5.7529   30.153   10.736   39.907   7.4841 -9.753412 13.08728 
1 1 1    5   43   26 o   35.190   6.7653   14.084   4.5776   25.061   8.7544   9.9533   5.3702   42.604   10.360   27.777   8.7037 14.82730 13.53061 
1 1 1    5   43   27 o   12.856   6.0879   0.0000   0.0000  ?   ?   -3.6970   4.1990  ?   ?    12.856   6.0879      ?      ? 
1 1 1    5   43   28 o   41.323   5.6166   0.0000   0.0000  ?   ?    18.930   4.6419  ?   ?    41.323   5.6166      ?      ? 
1 1 1    5   43   29 o   20.353   7.8199   0.0000   0.0000  ?   ?    4.4912   4.4895  ?   ?    20.353   7.8199      ?      ? 
1 1 1    5   43   30 o   31.065   8.5422   0.0000   0.0000  ?   ?    12.868   5.4699  ?   ?    31.065   8.5422      ?      ? 
1 1 1    5   44    0 o  119.839   2.3045  144.599   5.5062  147.860   8.0440  141.724   7.5532  121.091   3.3270  118.587   3.1898 0.000000 0.000000 
1 1 1    5   44    1 f   60.466   2.6972   37.166   3.2594   35.487   4.6022   38.856   4.6169   59.074   3.8953   61.857   3.7319 -2.782341 5.394479 
1 1 1    5   44    2 o  105.371   1.6809  111.720   3.5420  109.436   4.9808  114.058   5.0380  104.278   2.3882  106.464   2.3661 -2.185760 3.361823 
1 1 1    5   44    3 o   24.268   4.9802   6.3720   2.5592   6.0976   3.6057   6.6505   3.6330   23.796   7.0682   24.739   7.0178 -0.9431572 9.960371 
1 1 1    5   44    4 o   74.409   2.0846   55.370   3.0838   61.120   4.6845   50.973   4.0966   77.768   3.0118   71.051   2.8829 6.717155 4.169183 
1 1 1    5   44    5 o  105.071   1.6531  111.082   3.4731  108.396   4.8522  113.904   4.9736  103.769   2.3380  106.373   2.3378 -2.603584 3.306276 
1 1 1    5   44    6 o   27.624   4.6524   8.3812   2.5471   6.9746   3.6170   9.7650   3.5875   25.221   6.9512   30.027   6.1855 -4.805506 9.304797 
1 1 1    5   44    7 o   67.256   2.4299   45.905   3.1813   46.174   5.1270   45.737   4.0568   67.295   3.8094   67.217   3.0176 0.7802582E-01 4.859772 
1 1 1    5   44    8 o   23.697   5.0413   5.6288   2.6216   3.6093   3.3689   8.7290   4.1741   19.403   6.8929   27.992   7.3584 -8.589279 10.08258 
1 1 1    5   44    9 o  111.896   2.0175  125.586   4.1204  124.099   4.8983  129.183   7.6198  111.025   2.2059  112.768   3.3785 -1.742775 4.034933 
1 1 1    5   44   10 o   31.434   4.1839   10.363   2.5363   15.602   3.8419   6.3151   3.3768   38.852   4.9442   24.015   6.7509 14.83723 8.367788 
1 1 1    5   44   11 o  109.000   2.0304  120.233   4.4229  121.052   6.1493  119.356   6.3661  109.411   2.8102  108.589   2.9313 0.8221436 4.060726 
1 1 1    5   44   12 o   58.476   3.9230   33.188   4.2611   43.240   7.9790   29.178   5.0399   63.853   6.2479   53.098   4.7459 10.75568 7.845995 
1 1 1    5   44   13 o   75.457   2.8249   58.602   4.2400   56.445   6.2601   60.431   5.7631   74.055   4.2267   76.859   3.7492 -2.803070 5.649852 
1 1 1    5   44   14 o   42.916   4.4731   19.877   3.4831   19.551   6.0744   20.037   4.2514   41.878   7.5262   43.953   4.8363 -2.075218 8.946113 
1 1 1    5   44   15 o   26.379   5.5529   6.9380   3.2153   11.880   5.2578   3.9856   4.0637   32.209   8.1510   20.549   7.5432 11.65958 11.10581 
1 1 1    5   44   16 o   22.775   5.7739   5.3198   3.2305   4.7012   5.7271   5.6084   3.9124   22.808   8.8174   22.742   7.4570 0.6662750E-01 11.54786 
1 1 1    5   44   17 o   54.141   3.4641   29.824   3.5234   33.198   6.2751   28.270   4.2580   55.943   5.6085   52.339   4.0677 3.603313 6.928293 
1 1 1    5   44   18 o   21.993   5.4356   5.1646   3.3009  -1.2631   6.1409   7.7763   3.9145   17.967   8.0973   26.019   7.2537 -8.052803 10.87119 
1 1 1    5   44   19 o   62.672   3.0915   40.253   3.6283   43.102   6.4464   38.931   4.3897   63.832   5.0496   61.513   3.5681 2.318970 6.182991 
1 1 1    5   44   20 o   37.137   6.8252   17.806   5.0139   15.519   8.7263   18.933   6.1261   34.034   11.137   40.239   7.8935 -6.204639 13.65042 
1 1 1    5   44   21 o   41.491   5.1462   19.679   4.1502   17.369   5.8627   22.000   5.8760   38.374   7.9091   44.607   6.5863 -6.232986 10.29241 
1 1 1    5   44   22 o   48.098   5.9918   27.875   5.2459   28.196   6.4432   27.244   9.0352   50.422   6.3893   45.774   10.138 4.647594 11.98358 
1 1 1    5   44   23 o   63.639   4.9037   48.820   5.3169   39.528   9.9207   52.564   6.2978   56.820   8.7300   70.459   4.4691 -13.63932 9.807461 
1 1 1    5   44   24 o   18.955   6.0580   0.3840   4.6153  -2.4650   8.7937   1.4671   5.4222   19.517   9.1220   18.393   7.9741 1.123652 12.11600 
1 1 1    5   44   25 o   31.289   6.3470   13.317   3.9333   11.322   8.5201   13.858   4.4341   28.195   10.790   34.383   6.6868 -6.187332 12.69404 
1 1 1    5   44   26 o   25.854   6.6495   8.0250   3.8471   10.273   8.7158   7.4810   4.2873   27.156   10.779   24.553   7.7896 2.603075 13.29892 
1 1 1    5   44   27 o   50.034   6.3656   32.044   4.6076   31.981   10.887   32.057   5.0854   45.509   11.848   54.559   4.6604 -9.050468 12.73120 
1 1 1    5   44   28 o   40.049   5.8356   0.0000   0.0000  ?   ?    18.040   4.6741  ?   ?    40.049   5.8356      ?      ? 
1 1 1    5   44   29 f   38.802   7.7331   0.0000   0.0000  ?   ?    19.431   5.7885  ?   ?    38.802   7.7331      ?      ? 
1 1 1    5   45    0 o  110.477   2.3250  123.487   5.0989  121.194   7.5792  125.382   6.8917  109.474   3.4693  111.480   3.0963 0.000000 0.000000 
1 1 1    5   45    1 o   26.896   4.6813   7.9229   2.5129   6.6685   3.4794   9.2906   3.6330   24.641   6.8288   29.151   6.4052 -4.509644 9.362655 
1 1 1    5   45    2 o  145.900   1.5304  214.301   4.4635  216.616   6.2395  211.876   6.3879  146.724   2.1263  145.077   2.2016 1.646576 3.060709 
1 1 1    5   45    3 o   18.623   5.3157   2.0478   2.8976   1.7658   3.5265   2.6340   5.0837   17.014   6.8200   20.232   8.1558 -3.217972 10.63147 
1 1 1    5   45    4 o  147.414   1.5380  218.497   4.5307  231.376   6.5182  206.458   6.3021  151.623   2.1495  143.204   2.2004 8.419052 3.076025 
1 1 1    5   45    5 o   31.829   3.9927   10.842   2.4621   9.1159   3.5104   12.514   3.4543   28.889   6.2522   34.768   4.9675 -5.878811 7.985397 
1 1 1    5   45    6 o   96.885   1.7981   94.735   3.4635   94.454   4.6498   95.085   5.1910   96.774   2.4024   96.997   2.6759 -0.2233734 3.596102 
1 1 1    5   45    7 f   73.163   1.9960   53.355   2.8900   48.707   3.7697   59.981   4.5011   69.391   2.7163   76.935   2.9253 -7.543503 3.991904 
1 1 1    5   45    8 o   24.794   4.6716   6.8287   2.3755   5.8387   3.3953   7.7780   3.3248   23.050   6.8613   26.537   6.3416 -3.487486 9.343157 
1 1 1    5   45    9 o   46.174   3.1012   22.389   2.7091   23.350   3.3756   20.650   4.5410   47.839   3.5280   44.510   5.1012 3.329765 6.202324 
1 1 1    5   45   10 o   67.357   2.7361   0.0000   0.0000  ?   ?    45.908   3.6859  ?   ?    67.357   2.7361      ?      ? 
1 1 1    5   45   11 o   21.873   5.3210   4.8145   3.1416  -0.3643   5.3644   7.5177   3.8757   17.805   7.8246   25.942   7.2131 -8.136728 10.64203 
1 1 1    5   45   12 o   70.487   3.1972   51.970   4.4274   47.428   6.7380   55.421   5.8732   67.492   4.9917   73.482   3.9964 -5.990051 6.394405 
1 1 1    5   45   13 o   50.382   3.9066   26.301   3.8918   30.008   6.0884   23.739   5.0608   53.237   5.7183   47.527   5.3241 5.709663 7.813116 
1 1 1    5   45   14 o   53.971   3.6798   30.954   3.8892   29.044   6.0256   32.318   5.0919   52.219   5.7696   55.723   4.5689 -3.503563 7.359542 
1 1 1    5   45   15 o   53.116   3.6446   29.448   3.8001   31.615   6.0571   28.041   4.8800   54.479   5.5591   51.753   4.7147 2.725765 7.289165 
1 1 1    5   45   16 o   37.545   5.2364   17.183   3.6636   12.152   5.9759   20.212   4.6373   31.496   9.0218   43.594   5.3187 -12.09834 10.47286 
1 1 1    5   45   17 o   40.574   4.9556   18.739   3.7768   17.612   6.0838   19.445   4.8175   38.599   8.1353   42.549   5.6612 -3.949986 9.911170 
1 1 1    5   45   18 o   58.660   3.6090   37.638   4.0422   31.753   6.4198   41.503   5.2030   54.148   5.9280   63.171   4.1182 -9.022594 7.218087 
1 1 1    5   45   19 o   38.465   6.8398   16.170   5.1563   29.813   9.3155   10.143   6.1912   48.443   9.9567   28.487   9.3806 19.95580 13.67953 
1 1 1    5   45   20 o   60.101   3.9220   38.980   4.6859   40.954   7.0852   37.446   6.2472   61.241   5.7847   58.961   5.2978 2.280010 7.844045 
1 1 1    5   45   21 o   42.683   4.9262   20.427   4.0384   26.668   6.2808   16.028   5.2729   48.692   6.4496   36.675   7.4480 12.01676 9.852428 
1 1 1    5   45   22 o   41.053   6.1296   20.054   4.0787   23.337   9.0789   19.224   4.5653   40.220   10.981   41.886   5.4497 -1.665981 12.25915 
1 1 1    5   45   23 o   46.976   5.6792   24.367   4.0983   31.593   9.5397   22.732   4.5385   48.102   10.223   45.850   4.9493 2.252373 11.35845 
1 1 1    5   45   24 o   14.677   4.8915  -3.8486   3.7823 -21.2836   8.8464   0.0514   4.1840   13.864   6.9853   15.489   6.8492 -1.625083 9.782924 
1 1 1    5   45   25 o   27.880   6.7710   9.1050   3.8550   14.700   8.7245   7.7477   4.2973   30.896   11.081   24.865   7.7848 6.030809 13.54193 
1 1 1    5   45   26 o   16.709   5.5631  -1.8898   3.8890  -2.3240   8.6958  -1.7812   4.3481   19.157   8.9807   14.261   6.5679 4.895352 11.12615 
1 1 1    5   45   27 o   32.304   7.3794   0.0000   0.0000  ?   ?    13.178   4.6653  ?   ?    32.304   7.3794      ?      ? 
1 1 1    5   46    0 o   19.893   7.1115   6.4038   4.1635  -1.8193   8.5831   8.9342   4.7612   15.077   10.173   24.709   9.9401 0.000000 0.000000 
1 1 1    5   46    1 o   25.106   4.6513   6.8592   2.4339   4.5988   3.3370   9.4288   3.5579   20.901   6.8868   29.310   6.2538 -8.408461 9.302582 
1 1 1    5   46    2 o   58.763   2.6166   35.436   3.0145   36.129   3.9197   34.433   4.7164   59.600   3.2883   57.926   4.0711 1.673893 5.233237 
1 1 1    5   46    3 o   46.104   2.8940   21.846   2.6593   24.051   3.7804   19.686   3.7416   48.465   3.9001   43.744   4.2767 4.720882 5.788012 
1 1 1    5   46    4 o   25.270   4.6143   7.0638   2.3492   7.1604   3.2757   6.9616   3.3710   25.464   6.4275   25.077   6.6223 0.3868046 9.228669 
1 1 1    5   46    5 o   71.119   2.1334   51.762   3.0045   55.846   4.0852   46.950   4.4342   74.287   2.7496   67.951   3.2628 6.336967 4.266897 
1 1 1    5   46    6 o   71.016   1.9898   51.080   2.8259   51.339   3.9785   50.816   4.0145   71.204   2.7937   70.827   2.8340 0.3770447 3.979528 
1 1 1    5   46    7 o   18.908   4.6894   3.2753   2.2210   1.9863   2.9364   4.9987   3.3954   16.251   6.3072   21.564   6.9413 -5.313425 9.378850 
1 1 1    5   46    8 o   91.662   2.2395   86.327   3.7745   83.347   6.7744   87.668   4.5454   90.180   3.7561   93.144   2.4400 -2.963615 4.479001 
1 1 1    5   46    9 o   66.615   3.6580   48.876   3.7134   42.798   8.4204   50.344   4.1375   62.842   6.6996   70.389   2.9391 -7.546101 7.315919 
1 1 1    5   46   10 o   22.334   5.7628   5.0744   3.2360   4.8898   5.6375   5.1650   3.9519   22.729   8.7562   21.938   7.4945 0.7907543 11.52554 
1 1 1    5   46   11 o   25.564   5.6021   6.8219   3.1027   10.591   5.2529   4.8026   3.8452   29.862   8.4282   21.267   7.3825 8.595018 11.20430 
1 1 1    5   46   12 o   35.655   5.1752   16.226   3.4400   9.3061   5.8537   19.877   4.2517   27.853   9.1213   43.457   4.8918 -15.60389 10.35032 
1 1 1    5   46   13 o   41.895   4.5510   19.915   3.4381   17.694   5.8429   21.090   4.2521   39.001   7.7661   44.788   4.7469 -5.786606 9.101941 
1 1 1    5   46   14 o   14.738   4.7696  -1.7468   3.0521  -3.4010   5.2733  -0.9134   3.7427   15.224   7.0954   14.251   6.3758 0.9722033 9.539205 
1 1 1    5   46   15 o   23.754   5.8909   5.2085   3.2405   10.011   6.0757   3.2992   3.8308   28.534   9.2927   18.975   7.2428 9.558920 11.78184 
1 1 1    5   46   16 o   20.319   5.5267   3.9352   3.0655   3.3512   5.4022   4.2125   3.7229   20.534   8.3561   20.103   7.2355 0.4304390 11.05335 
1 1 1    5   46   17 o   27.650   5.5495   9.5694   3.2300   7.2498   5.5929   10.730   3.9564   24.786   8.8736   30.514   6.6669 -5.728094 11.09902 
1 1 1    5   46   18 o   22.844   6.3757   5.3000   3.7323   5.2188   8.5554   5.3191   4.1479   23.995   10.198   21.693   7.6542 2.302216 12.75130 
1 1 1    5   46   19 o   33.349   5.7058   13.106   3.6921   17.412   6.0695   10.576   4.6517   37.392   8.3318   29.306   7.7977 8.086876 11.41151 
1 1 1    5   46   20 o   25.177   6.2193   7.3755   3.9248   11.671   6.1244   4.3820   5.1127   29.541   9.3024   20.812   8.2572 8.728300 12.43854 
1 1 1    5   46   21 o   27.945   6.5847   8.5882   3.6933   15.254   8.0453   6.8084   4.1572   32.274   10.693   23.616   7.6867 8.658140 13.16940 
1 1 1    5   46   22 o   32.949   6.8603   11.299   4.0426   23.953   9.3197   8.3667   4.4867   40.097   11.197   25.801   7.9299 14.29555 13.72069 
1 1 1    5   46   23 o   37.947   6.3961   18.759   4.0543   19.301   9.4058   18.635   4.4932   34.847   11.562   41.048   5.4731 -6.201294 12.79210 
1 1 1    5   46   24 o   52.837   4.7578   28.234   4.3070   41.824   9.3499   24.574   4.8525   58.285   8.0209   47.390   5.1198 10.89423 9.515614 
1 1 1    5   46   25 f   19.167   6.2104  -0.7961   3.9941   8.6385   9.5839  -2.7791   4.3939   24.832   10.681   13.502   6.3395 11.32979 12.42081 
1 1 1    5   47    0 o   13.543   5.9857   0.7994   3.3711   4.1380   5.0240  -1.9347   4.5466   16.581   9.5696   10.505   7.1927 0.000000 0.000000 
1 1 1    5   47    1 o   24.557   5.2808   3.8210   2.9360   0.2559   3.4182   13.849   5.7330   14.846   6.3822   34.268   8.4153 -19.42132 10.56169 
1 1 1    5   47    2 o   56.925   2.4346   33.142   2.7676   30.714   3.8544   35.726   3.9766   54.745   3.5203   59.105   3.3640 -4.360451 4.869209 
1 1 1    5   47    3 o   41.336   3.4264   18.246   2.7705   20.891   3.7610   15.108   4.0967   44.914   4.1869   37.757   5.4250 7.157249 6.852808 
1 1 1    5   47    4 o   85.119   1.8222   73.438   3.1018   72.702   4.3519   74.198   4.4221   84.689   2.5693   85.549   2.5846 -0.8598251 3.644364 
1 1 1    5   47    5 o   53.523   2.9134   29.951   2.9964   28.600   4.9057   30.755   3.7843   52.276   4.6921   54.770   3.4547 -2.494797 5.826757 
1 1 1    5   47    6 o   66.666   2.4927   45.983   3.2131   44.214   5.1998   47.075   4.0866   65.383   3.9764   67.949   3.0071 -2.566208 4.985443 
1 1 1    5   47    7 o   78.077   2.5076   62.835   3.6155   62.183   6.4728   63.131   4.3589   77.366   4.1832   78.788   2.7663 -1.421173 5.015121 
1 1 1    5   47    8 o   56.833   3.3280   33.863   3.7698   33.196   5.1050   34.664   5.5908   56.317   4.5323   57.349   4.8744 -1.031197 6.655965 
1 1 1    5   47    9 o   74.822   2.5510   57.875   3.8016   54.163   5.5059   61.256   5.2552   72.400   3.8025   77.244   3.4017 -4.844223 5.102007 
1 1 1    5   47   10 o   61.376   3.1863   39.264   3.6614   39.959   6.4246   38.930   4.4558   61.289   5.2413   61.463   3.6248 -0.1742668 6.372589 
1 1 1    5   47   11 o   97.744   2.5621   96.316   4.9178  109.908   7.9067   87.741   6.2805  103.067   3.8357   92.422   3.3977 10.64467 5.124187 
1 1 1    5   47   12 o   37.842   4.9219   17.573   3.4094   11.370   5.4457   21.572   4.3723   30.510   8.5720   45.174   4.8394 -14.66402 9.843712 
1 1 1    5   47   13 o   89.060   2.6241   85.373   4.2977   72.974   7.4170   91.640   5.2731   83.329   4.4504   94.790   2.7815 -11.46167 5.248136 
1 1 1    5   47   14 o   32.658   5.1194   12.535   3.1292   11.905   5.5345   12.831   3.7939   30.894   8.6291   34.421   5.5109 -3.526991 10.23874 
1 1 1    5   47   15 o   30.624   5.5177   11.705   3.2755   10.234   5.8551   12.375   3.9517   28.262   9.1169   32.986   6.2177 -4.723703 11.03534 
1 1 1    5   47   16 o   71.133   2.7745   49.622   3.7192   63.487   6.7453   43.565   4.4581   77.438   4.3553   64.829   3.4383 12.60913 5.548952 
1 1 1    5   47   17 o   18.831   4.9141   1.3213   3.1676  -6.3079   4.6549   7.9009   4.3228   12.364   5.9984   25.298   7.7854 -12.93345 9.828178 
1 1 1    5   47   18 o   67.616   3.1144   48.960   3.9839   47.576   6.7534   49.699   4.9338   66.179   5.1024   69.052   3.5725 -2.873032 6.228736 
1 1 1    5   47   19 o   49.913   4.7601   25.527   4.1121   35.870   8.7143   22.565   4.6640   54.293   8.0253   45.534   5.1214 8.758633 9.520166 
1 1 1    5   47   20 o   35.383   6.7845   12.580   3.9845   27.426   9.7509   9.6044   4.3657   42.998   11.221   27.768   7.6296 15.23021 13.56895 
1 1 1    5   47   21 o   28.957   6.5530   11.300   4.0226   11.181   8.3913   11.336   4.5835   27.725   10.682   30.188   7.5930 -2.462608 13.10600 
1 1 1    5   47   22 o   24.978   6.8192   7.0455   4.0974   11.690   9.0930   5.8621   4.5898   27.879   11.027   22.076   8.0251 5.803690 13.63840 
1 1 1    5   47   23 o   24.993   6.6438   8.0825   3.9904   11.035   8.5021   7.2484   4.5190   26.474   10.599   23.511   8.0143 2.963268 13.28770 
1 1 1    5   48    0 o   17.231   6.5630   3.0992   4.3182   8.7242   5.1599 -10.0493   7.8889   23.459   10.449   11.003   7.9442 0.000000 0.000000 
1 1 1    5   48    1 o   25.476   4.9380   7.5366   2.6216   8.7098   3.5873   6.1919   3.8407   27.659   6.5729   23.292   7.3709 4.367289 9.875920 
1 1 1    5   48    2 o   40.703   3.4772   17.278   2.7960   16.142   3.6352   18.923   4.3751   39.207   4.6359   42.200   5.1838 -2.992264 6.954401 
1 1 1    5   48    3 o   25.600   5.0500   7.6353   2.6659   7.0683   4.2235   8.0108   3.4372   24.673   7.7162   26.527   6.5170 -1.854021 10.10007 
1 1 1    5   48    4 o   46.579   3.3781   23.680   2.9785   19.719   4.8029   26.154   3.7967   42.852   5.6041   50.306   3.7736 -7.454453 6.756169 
1 1 1    5   48    5 o   24.794   5.4499   6.0183   2.7045   10.391   5.3817   4.5408   3.1282   29.242   8.6222   20.346   6.6680 8.895935 10.89972 
1 1 1    5   48    6 o   70.245   2.5802   50.925   3.6210   47.883   5.0779   54.072   5.1650   68.062   3.7304   72.428   3.5656 -4.366562 5.160382 
1 1 1    5   48    7 o   19.271   5.2968   2.8544   3.0410   5.4017   4.4550   0.6320   4.1612   22.207   7.9227   16.336   7.0325 5.871038 10.59364 
1 1 1    5   48    8 o   36.210   5.1929   14.990   3.5484   15.653   5.9699   14.628   4.4125   35.843   8.4549   36.578   6.0315 -0.7356949 10.38578 
1 1 1    5   48    9 o   63.999   2.8010   42.732   3.5792   40.479   5.1029   44.913   5.0216   62.246   4.0990   65.753   3.8186 -3.506618 5.602048 
1 1 1    5   48   10 o   42.725   4.4798   20.202   3.7759   20.817   5.8580   19.766   4.9388   42.937   6.8216   42.513   5.8086 0.4245682 8.959599 
1 1 1    5   48   11 o   69.017   3.0706   50.328   4.0743   49.863   6.7208   50.598   5.1230   68.253   4.9234   69.780   3.6708 -1.527718 6.141265 
1 1 1    5   48   12 o   41.964   4.2194   18.814   3.3950   22.110   5.8377   17.129   4.1734   44.175   6.6075   39.753   5.2492 4.422070 8.438773 
1 1 1    5   48   13 o   17.435   5.1352   1.6464   3.1445  -2.3435   5.2926   3.8233   3.9094   15.531   7.1882   19.339   7.3357 -3.808677 10.27046 
1 1 1    5   48   14 o   43.315   5.0672   19.371   3.6025   27.778   7.9086   17.169   4.0468   46.843   8.7661   39.787   5.0855 7.055794 10.13447 
1 1 1    5   48   15 o   20.735   5.8161   4.0824   3.4711   5.9527   5.8153   3.0473   4.3263   22.794   8.8699   18.675   7.5255 4.118839 11.63223 
1 1 1    5   48   16 o   13.931   6.3948   0.0000   0.0000  ?   ?   -1.7199   4.0846  ?   ?    13.931   6.3948      ?      ? 
1 1 1    5   48   17 o   56.200   3.5014   34.208   3.7750   34.368   6.2642   34.117   4.7306   55.665   5.6267   56.735   4.1690 -1.069839 7.002888 
1 1 1    5   48   18 o   55.678   4.6145   33.681   4.2999   39.504   9.1590   32.034   4.8700   56.642   8.0850   54.714   4.4504 1.928055 9.228929 
1 1 1    5   48   19 o   70.879   3.9611   55.840   4.6116   55.445   9.6952   55.956   5.2426   68.610   7.0655   73.149   3.5835 -4.539391 7.922287 
1 1 1    5   48   20 o   68.984   4.5446   54.180   5.6458   57.244   10.537   52.946   6.6866   68.226   7.7222   69.741   4.7938 -1.515297 9.089167 
1 1 1    5   48   21 o   23.777   6.4936   7.2355   3.9133   10.515   7.9861   6.1993   4.4892   25.702   10.279   21.853   7.9374 3.848934 12.98720 
1 1 1    5   49    0 o   18.414   7.4659   1.1197   4.4014  -3.5555   5.2106   12.763   8.2229   10.321   7.2149   26.507   13.073 0.000000 0.000000 
1 1 1    5   49    1 o   40.138   4.4567   18.456   3.1200   17.013   5.6492   19.089   3.7426   37.729   7.7527   42.548   4.3982 -4.818470 8.913330 
1 1 1    5   49    2 o   27.814   4.6285   8.8205   2.5105   10.013   3.8911   7.9701   3.2860   29.316   6.7685   26.313   6.3150 3.003197 9.256974 
1 1 1    5   49    3 o   21.039   5.6290   4.6330   3.2699   3.6815   4.9465   5.3716   4.3578   20.207   8.0866   21.872   7.8325 -1.664217 11.25797 
1 1 1    5   49    4 o   31.076   5.3783   11.790   3.2920   10.737   5.1688   12.509   4.2701   29.315   8.3883   32.837   6.7336 -3.521814 10.75661 
1 1 1    5   49    5 o   17.678   5.2754   1.7095   3.1971   1.9422   4.6053   1.4931   4.4420   18.002   7.5585   17.355   7.3613 0.6474552 10.55077 
1 1 1    5   49    6 o   17.744   5.2712   1.7796   3.1917   0.7817   4.4994   2.7904   4.5284   16.740   7.2608   18.748   7.6434 -2.008020 10.54233 
1 1 1    5   49    7 o   18.713   5.4454   2.3004   3.4612  -1.0559   5.3419   4.7291   4.5442   16.458   7.4735   20.968   7.9219 -4.510078 10.89085 
1 1 1    5   49    8 o   14.828   4.7937  -1.5664   3.1874  -2.1758   4.5059  -0.9560   4.5096   14.396   6.6512   15.261   6.9050 -0.8650627 9.587337 
1 1 1    5   49    9 o   43.776   4.3272   21.410   3.6455   21.203   4.5857   21.765   6.0092   44.154   5.1929   43.398   6.9233 0.7557259 8.654380 
1 1 1    5   49   10 o   17.596   5.3383   1.6150   3.1232   1.3524   5.8634   1.7191   3.6903   18.734   8.2070   16.457   6.8290 2.277119 10.67664 
1 1 1    5   49   11 o   58.258   3.2940   33.649   3.6053   44.846   6.6100   28.908   4.3015   64.200   5.1480   52.317   4.1110 11.88323 6.588017 
1 1 1    5   49   12 o   43.132   4.3311   19.708   3.4255   24.277   6.4718   17.930   4.0375   45.568   7.1013   40.697   4.9604 4.870682 8.662236 
1 1 1    5   49   13 o   22.822   5.7685   5.9860   3.2560   7.9403   5.3313   4.8234   4.1120   24.951   8.6899   20.692   7.5886 4.259417 11.53697 
1 1 1    5   49   14 o   33.372   5.8426   13.987   3.7597   15.066   6.3309   13.399   4.6729   33.494   9.1811   33.251   7.2287 0.2423859 11.68528 
1 1 1    5   49   15 o   27.329   5.7116   10.208   3.5906   5.5728   6.1940   12.554   4.4066   22.379   9.0102   32.279   7.0218 -9.899466 11.42317 
1 1 1    5   49   16 o   16.967   5.5790  -0.9910   3.8087  -2.6619   8.5866  -0.5817   4.2496   18.936   8.8858   14.997   6.7487 3.939022 11.15805 
1 1 1    5   49   17 o   72.015   3.7742   52.753   4.6373   67.274   9.8739   48.643   5.2526   76.185   6.4802   67.846   3.8710 8.339058 7.548360 
1 1 1    5   49   18 o   31.376   6.9855   13.876   4.6636   19.187   8.1635   11.303   5.6821   34.578   10.711   28.173   8.9706 6.404596 13.97090 
1 1 1    5   50    0 o   19.847   7.7952   5.8428   3.7034   4.8464   4.1131   10.110   8.5117   16.931   9.0334   22.763   12.707 0.000000 0.000000 
1 1 1    5   50    1 o   35.567   5.6866   15.694   3.9550   13.936   5.4553   17.642   5.7423   33.218   8.2405   37.916   7.8386 -4.698105 11.37321 
1 1 1    5   50    2 o   24.418   6.2150   7.1759   3.9513   4.8192   5.3961   9.9006   5.8019   21.421   8.4880   27.415   9.0808 -5.993261 12.43010 
1 1 1    5   50    3 o   31.634   5.3775   12.067   3.2544   13.138   5.4801   11.483   4.0449   32.052   8.4341   31.216   6.6737 0.8362579 10.75506 
1 1 1    5   50    4 o   22.550   5.7285   6.0780   3.4122   3.5334   5.4565   7.7122   4.3727   20.173   8.3333   24.926   7.8625 -4.752745 11.45706 
1 1 1    5   50    5 o   40.529   4.1386   18.290   3.3529   19.103   4.8115   17.522   4.6749   41.438   5.8057   39.621   5.8996 1.816906 8.277171 
1 1 1    5   50    6 o   42.869   4.4118   20.439   3.6917   22.387   5.9896   19.246   4.6881   44.020   6.8032   41.717   5.6189 2.303257 8.823580 
1 1 1    5   50    7 o   32.450   4.9905   12.585   3.1551   14.843   4.5753   10.537   4.3567   35.579   6.6760   29.320   7.4195 6.258768 9.980930 
1 1 1    5   50    8 o   52.854   3.9153   32.044   3.9262   38.744   5.2550   23.577   5.9069   60.322   4.3558   45.386   6.5074 14.93554 7.830653 
1 1 1    5   50    9 o   40.509   4.3880   18.451   3.4969   19.457   5.5007   17.768   4.5300   41.030   6.7032   39.987   5.6643 1.042763 8.775977 
1 1 1    5   50   10 o   76.243   2.8855   61.350   4.0775   61.992   7.2643   61.054   4.9268   75.728   4.7963   76.758   3.2093 -1.029915 5.770960 
1 1 1    5   50   11 o   24.483   5.7810   6.6724   3.1519   10.893   5.6892   4.8035   3.7860   28.510   8.9635   20.455   7.3030 8.054783 11.56194 
1 1 1    5   50   12 o   18.772   5.4478  -0.2743   3.4644   8.2838   5.9393  -4.6878   4.2652   25.166   9.1309   12.379   5.9451 12.78730 10.89570 
1 1 1    5   50   13 o   26.006   5.9378   6.2578   3.6251   16.504   6.6536   1.9323   4.3230   34.701   9.3681   17.312   7.2985 17.38856 11.87559 
1 1 1    5   50   14 o  102.584   2.7900  111.812   5.7143  111.328   8.3114  112.247   7.8693  102.185   4.0668  102.982   3.8207 -0.7966385 5.580057 
1 1 1    5   50   15 o   65.488   4.0229   0.0000   0.0000  ?   ?    46.062   5.2690  ?   ?    65.488   4.0229      ?      ? 
1 1 1    5   51    0 f   74.041   6.5051   60.065   9.4914   60.065   9.4914   60.065   9.4914   74.041   6.5051   74.041   6.5051 0.000000 0.000000 
1 1 1    5   51    1 o   17.359   5.7181  -1.9170   4.5742  -1.5763   5.5299  -2.6553   8.1399   16.175   7.4315   18.543   8.6925 -2.368387 11.43623 
1 1 1    5   51    2 o   67.858   3.6790   50.442   4.9917   52.079   7.1330   48.871   6.9879   68.973   5.1708   66.743   5.2349 2.229988 7.358095 
1 1 1    5   51    3 o   59.488   3.6498   37.258   4.1837   33.495   5.1660   44.429   7.1318   55.794   4.6295   63.183   5.6437 -7.389629 7.299590 
1 1 1    5   51    4 o   18.221   5.5843   1.7226   3.6313   1.9520   4.4656   1.2748   6.2389   17.553   7.4099   18.888   8.3565 -1.335140 11.16856 
1 1 1    5   51    5 o   68.597   3.4810   51.118   4.7729   50.508   6.8370   51.699   6.6660   68.088   5.0207   69.106   4.8230 -1.017502 6.961958 
1 1 1    5   51    6 o   20.533   5.7820   3.8489   3.4990   6.7252   5.7249   2.1337   4.4208   23.390   8.8757   17.676   7.4129 5.713507 11.56408 
1 1 1    5   51    7 o   31.056   4.9101   11.241   2.9665   8.6264   3.8599   15.013   4.6366   26.538   7.1222   35.573   6.7611 -9.035429 9.820287 
1 1 1    5   51    8 o   45.860   3.7948   23.193   3.4504   19.498   4.7437   27.343   5.0280   41.724   5.6847   49.996   5.0284 -8.272190 7.589506 
1 1 1    5   51    9 o   35.491   5.4400   15.771   3.6763   16.247   5.9159   15.471   4.6924   35.090   8.5059   35.892   6.7840 -0.8024063 10.87999 
1 1 1    5   51   10 o   17.676   5.3754   2.1161   3.2643   1.3226   6.0056   2.4487   3.8889   18.226   8.1172   17.126   7.0493 1.100315 10.75089 
1 1 1    5   51   11 o   27.977   5.8737   11.282   3.6976   8.1253   5.8293   13.407   4.7831   23.873   8.9847   32.081   7.5682 -8.208017 11.74747 
1 1 1    5   52    0 o   76.939   4.8132   66.503   7.2822   61.585   10.123   71.777   10.483   73.717   6.9825   80.160   6.6267 0.000000 0.000000 
1 1 1    5   52    1 o   21.982   6.1435   5.9231   4.2057   2.5091   6.1684   8.8887   5.7492   19.027   8.3759   24.938   8.9899 -5.910704 12.28709 
1 1 1    5   52    2 o   30.186   5.3454   12.919   4.6857   22.757   5.9715  -2.8447   7.5588   43.181   6.9145   17.191   8.1536 25.99055 10.69071 
1 1 1    5   52    3 o   51.487   5.8809   37.464   5.2470   45.331   6.6809   24.799   8.4764   63.291   5.2779   39.683   10.511 23.60819 11.76177 
1 1 1    5   52    4 o   20.913   6.0708   5.3441   4.0930   6.3905   5.6767   4.2112   5.9068   21.890   8.6957   19.935   8.4736 1.954050 12.14153 
1 1 1    6    0    0 o  244.170   2.7586  596.472   13.468  596.472   13.468  596.472   13.468  244.170   2.7586  244.170   2.7586 0.000000 0.000000 
1 1 1    6    0    1 o  181.480   1.9088  330.785   6.0228  327.277   11.932  331.985   6.9770  180.794   3.3022  182.166   1.9155 0.000000 0.000000 
1 1 1    6    0    2 o  190.086   2.0331  358.427   7.3094  371.520   12.677  351.906   8.9463  192.639   3.2925  187.533   2.3861 0.000000 0.000000 
1 1 1    6    0    3 o   55.768   2.0603   31.417   2.2799   33.368   3.2050   29.418   3.2440   57.556   2.7983   53.980   3.0248 0.000000 0.000000 
1 1 1    6    0    4 o   73.326   1.7167   53.804   2.5075   51.383   3.4301   56.584   3.6748   71.556   2.4028   75.097   2.4525 0.000000 0.000000 
1 1 1    6    0    5 o   37.412   2.8310   14.632   2.0435   17.000   2.8645   12.178   2.9162   40.763   3.5656   34.061   4.3982 0.000000 0.000000 
1 1 1    6    0    6 f   38.752   2.7408   15.426   2.0826   16.364   3.0435   14.601   2.8558   39.887   3.8828   37.618   3.8694 0.000000 0.000000 
1 1 1    6    0    7 o  432.740   3.7708  1890.41   31.158  1821.23   52.015  1929.13   38.911  426.434   6.1017  439.046   4.4324 0.000000 0.000000 
1 1 1    6    0    8 o  253.102   2.0146  640.916   10.195  649.505   14.489  632.493   14.348  254.783   2.8441  251.422   2.8541 0.000000 0.000000 
1 1 1    6    0    9 o   76.669   1.8143   59.007   2.7653   59.221   3.7588   58.754   4.0825   76.833   2.4516   76.506   2.6753 0.000000 0.000000 
1 1 1    6    0   10 o  177.386   2.0669  311.250   6.8858  325.724   12.136  304.378   8.3621  180.366   3.3669  174.406   2.3983 0.000000 0.000000 
1 1 1    6    0   11 o  286.605   2.7090  816.834   14.550  836.986   25.637  807.259   17.671  289.160   4.4354  284.050   3.1114 0.000000 0.000000 
1 1 1    6    0   12 o   59.567   2.2458   35.841   2.6552   37.056   3.6969   34.546   3.8161   60.638   3.0650   58.497   3.2835 0.000000 0.000000 
1 1 1    6    0   13 o  245.134   2.0043  600.973   9.8217  613.979   14.059  588.576   13.727  247.724   2.8385  242.544   2.8306 0.000000 0.000000 
1 1 1    6    0   14 o  220.459   2.7036  486.285   11.916  486.285   11.916  486.285   11.916  220.459   2.7036  220.459   2.7036 0.000000 0.000000 
1 1 1    6    0   15 o   34.215   4.8278   13.241   2.7888   18.510   4.0936   8.6782   3.8095   42.158   4.9715   26.272   8.2773 0.000000 0.000000 
1 1 1    6    0   16 o  690.509   4.7932  4772.08   66.181  4762.58   93.426  4781.65   93.762  689.820   6.7732  691.199   6.7840 0.000000 0.000000 
1 1 1    6    0   17 o   52.553   3.4021   28.530   3.4818   32.529   4.8892   24.416   4.9595   56.524   4.3766   48.582   5.2099 0.000000 0.000000 
1 1 1    6    0   18 o  124.719   2.3913  151.842   5.6458  168.538   9.8948  143.782   6.8748  129.640   3.8236  119.799   2.8730 0.000000 0.000000 
1 1 1    6    0   19 f  210.678   2.0142  444.135   8.4829  451.362   12.035  437.000   11.959  212.382   2.8344  208.973   2.8625 0.000000 0.000000 
1 1 1    6    0   20 o  392.893   2.9183  1544.13   22.921  1567.57   32.815  1521.80   32.030  395.804   4.1464  389.983   4.1077 0.000000 0.000000 
1 1 1    6    0   21 o  214.337   2.5943  461.135   10.332  463.251   12.508  456.588   18.333  215.158   2.9078  213.516   4.2971 0.000000 0.000000 
1 1 1    6    0   22 o  251.848   2.7230  631.206   12.877  645.653   22.586  624.249   15.674  253.930   4.4503  249.766   3.1389 0.000000 0.000000 
1 1 1    6    0   23 o  396.859   2.9657  1574.54   23.514  1536.58   32.467  1616.40   34.101  391.837   4.1440  401.881   4.2437 0.000000 0.000000 
1 1 1    6    0   24 o  211.746   2.0976  448.201   8.8735  465.397   12.825  432.410   12.290  215.639   2.9750  207.853   2.9578 0.000000 0.000000 
1 1 1    6    0   25 o  334.442   3.1712  1120.53   20.104  1121.92   24.778  1117.84   34.394  334.811   3.7013  334.072   5.1504 0.000000 0.000000 
1 1 1    6    0   26 o  230.533   2.1435  531.521   9.8745  519.318   13.710  544.674   14.233  227.786   3.0107  233.280   3.0519 0.000000 0.000000 
1 1 1    6    0   27 o  405.336   3.0371  1644.57   24.610  1666.26   35.244  1623.93   34.380  407.942   4.3208  402.731   4.2694 0.000000 0.000000 
1 1 1    6    0   28 o   85.555   2.6693   73.707   4.5462   76.005   6.4159   71.390   6.4427   86.912   3.7056   84.197   3.8432 0.000000 0.000000 
1 1 1    6    0   29 o   59.453   4.2518   35.047   4.7940   42.034   8.1404   31.338   5.9317   63.778   6.5037   55.129   5.4783 0.000000 0.000000 
1 1 1    6    0   30 o  141.385   2.0959  200.355   5.9187  204.001   8.3185  196.616   8.4232  142.694   2.9175  140.076   3.0097 0.000000 0.000000 
1 1 1    6    0   31 o  197.852   2.1078  391.826   8.3341  385.000   11.619  399.059   11.961  196.079   2.9644  199.626   2.9973 0.000000 0.000000 
1 1 1    6    0   32 o  113.786   3.4468  130.302   7.7435  129.228   10.271  131.715   11.786  113.298   4.5488  114.276   5.1799 0.000000 0.000000 
1 1 1    6    0   33 o   11.689   5.5998  -2.8224   3.7966  -5.8670   5.3802   0.1974   5.3582   9.8959   7.0235   13.482   8.7236 0.000000 0.000000 
1 1 1    6    0   34 o  138.409   2.6449  193.841   6.9423  197.436   8.6132  187.176   11.729  140.341   3.0719  136.476   4.3064 0.000000 0.000000 
1 1 1    6    0   35 o  103.235   2.5786  107.154   5.3092  106.456   7.5297  107.843   7.4871  102.897   3.6691  103.574   3.6241 0.000000 0.000000 
1 1 1    6    0   36 o   15.490   6.6584   0.3470   4.2276  -4.8820   5.9311   5.7473   6.0275   11.077   7.7303   19.902   10.843 0.000000 0.000000 
1 1 1    6    0   37 o   64.261   3.7128   42.327   4.6822   47.943   6.7134   37.008   6.5335   68.582   4.9460   59.939   5.5386 0.000000 0.000000 
1 1 1    6    0   38 o   15.867   6.9520   1.9110   4.3441   3.5217   6.0882   0.2404   6.2002   17.285   10.280   14.449   9.3613 0.000000 0.000000 
1 1 1    6    0   39 o   65.605   5.2969   44.692   6.8776   39.313   9.8334   49.843   9.6229   61.971   7.8783   69.238   7.0825 0.000000 0.000000 
1 1 1    6    0   40 o   31.015   8.2062   13.102   4.7462   11.589   6.4372   14.905   7.0256   28.556   11.570   33.475   11.640 0.000000 0.000000 
1 1 1    6    0   41 f   76.822   5.0278   62.227   7.4380   67.938   9.9206   54.894   11.240   81.363   6.1668   72.282   7.9428 0.000000 0.000000 
1 1 1    6    0   42 o   20.198   7.5924   5.3924   4.5503   9.4112   6.3372   1.1153   6.5377   24.992   11.565   15.405   9.8396 0.000000 0.000000 
1 1 1    6    0   43 o  102.422   2.8811  106.060   5.8765  110.979   8.3099  101.140   8.3112  104.835   3.9758  100.008   4.1710 0.000000 0.000000 
1 1 1    6    0   44 o   74.328   3.4057   56.561   5.0094   52.703   7.0778   60.434   7.0910   71.695   4.9847   76.961   4.6419 0.000000 0.000000 
1 1 1    6    0   45 o   99.791   2.8355  100.931   5.6375   99.574   8.0362  102.246   7.9107   99.107   4.0691  100.474   3.9499 0.000000 0.000000 
1 1 1    6    0   46 o   19.469   8.2302   4.6432   5.1273   7.6290   9.4187   3.3858   6.1123   22.272   12.991   16.665   10.108 0.000000 0.000000 
1 1 1    6    0   47 o   27.547   8.4722   12.814   5.4777   5.9333   10.688   15.265   6.3792   21.213   13.110   33.882   10.735 0.000000 0.000000 
1 1 1    6    0   48 o   26.474   7.7175   11.362   5.0976   3.1059   8.5263   15.954   6.3592   17.955   11.358   34.993   10.452 0.000000 0.000000 
1 1 1    6    0   49 o   13.633   6.7367  -7.5617   6.4787   0.7271   8.9580 -16.6524   9.3813   16.425   10.876   10.842   7.9526 0.000000 0.000000 
1 1 1    6    0   50 o   18.662   8.2511   4.6062   6.1596   5.3738   8.9289   3.9093   8.5083   19.297   11.955   18.026   11.376 0.000000 0.000000 
1 1 1    6    0   51 o   18.038   7.9550   2.8361   6.2261   9.4789   8.7434  -3.9974   8.8681   22.334   12.720   13.742   9.5569 0.000000 0.000000 
1 1 1    6    0   52 o   19.575   8.5607   6.5378   6.4968   7.7064   8.5421   4.9343   10.006   20.419   12.162   18.731   12.051 0.000000 0.000000 
1 1 1    6    0   53 o   19.517   8.4605   4.5626   6.7968  -3.1216   9.4705   12.724   9.7603   14.326   9.9559   24.709   13.682 0.000000 0.000000 
1 1 1    6    1    0 o  118.359   1.7618  136.058   3.5176  132.562   3.9903  148.245   7.4505  115.092   1.7344  121.626   3.0672 0.000000 0.000000 
1 1 1    6    1    1 o  299.527   1.7273  899.794   10.291  922.327   13.947  872.864   15.247  303.659   2.2965  295.395   2.5808 8.264465 3.454579 
1 1 1    6    1    2 o  321.424   1.7514  1031.06   10.863  1042.49   17.939  1024.45   13.651  322.815   2.7786  320.034   2.1327 2.780060 3.502723 
1 1 1    6    1    3 o  429.078   2.8003  1841.24   23.529  1836.24   30.315  1848.82   37.316  428.380   3.5383  429.777   4.3413 -1.397369 5.600597 
1 1 1    6    1    4 o   43.179   1.8552   18.557   1.5854   18.033   2.0832   19.279   2.4440   42.459   2.4532   43.899   2.7837 -1.440613 3.710357 
1 1 1    6    1    5 o  335.006   2.2691  1123.82   14.910  1118.05   23.478  1127.72   19.301  334.267   3.5119  335.744   2.8744 -1.477203 4.538273 
1 1 1    6    1    6 o  158.981   1.1182  252.649   3.5545  247.352   4.9533  258.272   5.1037  157.264   1.5748  160.698   1.5880 -3.433762 2.236455 
1 1 1    6    1    7 o  206.979   1.4529  427.427   6.0049  410.269   8.2159  447.106   8.7985  202.531   2.0283  211.426   2.0808 -8.895874 2.905777 
1 1 1    6    1    8 o  148.506   1.3468  222.233   3.8404  214.554   6.3414  226.681   4.8261  146.461   2.1649  150.551   1.6028 -4.089508 2.693640 
1 1 1    6    1    9 o  427.160   2.3347  1829.61   19.812  1863.52   26.659  1787.79   29.608  431.602   3.0884  422.718   3.5021 8.884247 4.669388 
1 1 1    6    1   10 o  465.322   2.5254  2170.93   23.331  2207.15   31.308  2125.69   34.987  469.711   3.3327  460.934   3.7952 8.776245 5.050782 
1 1 1    6    1   11 o  112.181   1.3281  125.846   2.9795  124.799   4.1828  126.924   4.2453  111.707   1.8722  112.654   1.8842 -0.9472961 2.656195 
1 1 1    6    1   12 o  619.430   3.0513  3838.94   37.801  3830.62   53.334  3847.33   53.585  618.756   4.3098  620.104   4.3207 -1.347961 6.102650 
1 1 1    6    1   13 o  333.135   1.9053  1110.84   12.573  1103.84   19.121  1116.17   16.688  332.206   2.8778  334.064   2.4978 -1.858856 3.810628 
1 1 1    6    1   14 f  262.041   1.7104  686.480   8.9616  698.523   12.852  675.085   12.502  264.276   2.4316  259.805   2.4061 4.471130 3.420791 
1 1 1    6    1   15 f  561.125   2.7867  3149.23   31.269  3116.90   43.781  3182.89   44.674  558.187   3.9217  564.063   3.9600 -5.875854 5.573323 
1 1 1    6    1   16 o   24.170   4.1785   6.0797   2.0523   4.0472   2.8862   8.1587   2.9190   20.253   6.3876   28.086   5.3887 -7.833109 8.356994 
1 1 1    6    1   17 o  188.858   1.4277  356.840   5.3386  357.626   7.0719  355.798   8.1400  189.101   1.8699  188.615   2.1578 0.4865875 2.855303 
1 1 1    6    1   18 o   56.679   2.2300   32.135   2.5276   32.089   3.5988   32.181   3.5509   56.639   3.1770   56.720   3.1302 -0.8159256E-01 4.459968 
1 1 1    6    1   19 o  394.904   2.2326  1559.23   17.440  1565.11   26.741  1554.89   23.006  395.542   3.3803  394.267   2.9175 1.275635 4.465220 
1 1 1    6    1   20 o  319.573   1.9187  1022.83   12.145  1011.89   18.451  1031.19   16.134  318.058   2.9005  321.088   2.5123 -3.029877 3.837322 
1 1 1    6    1   21 o   42.345   3.4351   18.165   2.8605   21.848   4.0302   14.426   4.0607   46.727   4.3124   37.963   5.3482 8.764057 6.870228 
1 1 1    6    1   22 o  202.990   1.6809  410.755   6.8113  435.271   10.014  389.647   9.2918  208.607   2.4002  197.373   2.3539 11.23441 3.361814 
1 1 1    6    1   23 o  183.931   1.4504  338.435   5.3343  341.891   7.4975  334.892   7.5911  184.882   2.0276  182.979   2.0743 1.903061 2.900703 
1 1 1    6    1   24 f   95.186   1.7899   90.675   3.4062   88.818   4.8509   92.480   4.7839   94.224   2.5741   96.148   2.4878 -1.924179 3.579833 
1 1 1    6    1   25 o  122.162   1.7362  149.293   4.2419  149.810   6.0266  148.785   5.9715  122.372   2.4624  121.952   2.4483 0.4192657 3.472426 
1 1 1    6    1   26 o   84.379   1.8608   71.298   3.1375   73.841   4.4055   68.680   4.4694   85.909   2.5641   82.850   2.6973 3.058815 3.721503 
1 1 1    6    1   27 o  101.114   1.6555  102.299   3.3478  101.318   4.7355  103.280   4.7335  100.629   2.3530  101.599   2.3295 -0.9701004 3.311042 
1 1 1    6    1   28 o   48.891   2.8583   23.967   2.7921   24.543   3.8928   23.356   4.0069   49.499   3.9322   48.283   4.1494 1.216190 5.716681 
1 1 1    6    1   29 o   94.203   1.6932   88.661   3.1876   93.206   4.6138   84.510   4.4090   96.510   2.3903   91.897   2.3989 4.612930 3.386464 
1 1 1    6    1   30 f   97.044   1.8902   94.324   3.6109   94.008   5.6230   94.545   4.7105   96.896   2.9015   97.191   2.4233 -0.2949295 3.780407 
1 1 1    6    1   31 f   24.562   5.3099   5.9852   2.8231   6.9908   4.3613   5.2599   3.7039   26.151   7.7748   22.974   7.2342 3.177679 10.61983 
1 1 1    6    1   32 o  110.333   2.1304  121.161   4.5817  118.564   5.8278  125.364   7.4136  108.814   2.6779  111.851   3.3141 -3.037170 4.260752 
1 1 1    6    1   33 o  119.663   1.6146  143.222   3.8624  139.091   5.3673  147.659   5.5624  117.875   2.2767  121.451   2.2900 -3.575539 3.229125 
1 1 1    6    1   34 o  127.470   1.9530  162.867   4.9027  163.436   6.4043  162.061   7.6202  127.757   2.5064  127.183   2.9958 0.5747833 3.905990 
1 1 1    6    1   35 f   65.862   2.4178   43.506   3.1847   43.805   4.4967   43.205   4.5112   66.091   3.4019   65.634   3.4366 0.4565964 4.835608 
1 1 1    6    1   36 o  161.348   1.5548  260.581   5.0155  263.848   7.2086  257.515   6.9828  162.326   2.2204  160.370   2.1771 1.956009 3.109637 
1 1 1    6    1   37 o   17.606   5.2493   0.3782   3.1403   0.6444   4.7464   0.1709   4.1879   18.358   7.6890   16.855   7.1484 1.502949 10.49859 
1 1 1    6    1   38 f   95.875   2.1671   91.523   4.1221   87.084   5.4413   97.502   6.3148   93.182   2.9197   98.568   3.2032 -5.386765 4.334226 
1 1 1    6    1   39 o   48.686   3.3301   23.804   3.2338   21.504   4.4384   26.407   4.7214   46.181   4.8055   51.192   4.6114 -5.010925 6.660157 
1 1 1    6    1   40 o   17.360   5.2896  -0.7514   3.4566  -3.6776   5.2312   1.5161   4.6051   15.783   7.2417   18.938   7.7122 -3.154350 10.57919 
1 1 1    6    1   41 o   71.421   2.6245   51.406   3.7400   52.169   5.1388   50.546   5.4536   72.003   3.5684   70.838   3.8493 1.164772 5.248917 
1 1 1    6    1   42 o   65.041   2.7121   42.616   3.5247   45.237   5.0489   40.125   4.9229   66.999   3.7679   63.083   3.9020 3.916542 5.424255 
1 1 1    6    1   43 o   96.776   2.1675   94.318   4.1537   93.944   6.3278   94.601   5.5060   96.563   3.2765   96.990   2.8384 -0.4272995 4.335039 
1 1 1    6    1   44 o   46.101   3.6138   21.753   3.3171   24.483   4.7576   19.170   4.6273   48.967   4.8579   43.234   5.3514 5.732769 7.227513 
1 1 1    6    1   45 o   64.173   2.9489   42.714   3.6884   37.853   5.6988   46.218   4.8384   60.821   4.6849   67.526   3.5826 -6.704823 5.897790 
1 1 1    6    1   46 o   66.180   2.6278   44.273   3.4636   49.915   5.1609   39.650   4.6719   69.994   3.6867   62.365   3.7456 7.629368 5.255590 
1 1 1    6    1   47 o   19.107   5.1245   1.4734   3.1695   6.4512   4.3953  -3.9192   4.5747   24.292   7.9038   13.922   6.5246 10.36973 10.24895 
1 1 1    6    1   48 o   22.143   6.2186   3.6615   4.0416   5.5169   6.4900   2.4862   5.1655   24.308   9.3886   19.978   8.1572 4.329874 12.43724 
1 1 1    6    1   49 o   28.798   5.9047   9.7675   3.6873   12.652   5.3374   7.1338   5.1000   32.641   8.1838   24.955   8.5139 7.685894 11.80938 
1 1 1    6    1   50 o   44.150   6.4247   23.059   5.2309   26.802   9.1020   21.213   6.3919   45.715   10.215   42.586   7.7949 3.128891 12.84934 
1 1 1    6    1   51 o   29.314   6.4966   10.866   4.6668   16.909   6.6532   5.0122   6.5479   36.110   9.1875   22.518   9.1875 13.59214 12.99310 
1 1 1    6    1   52 o   22.043   6.3729   4.9152   4.4733   5.9164   6.2946   3.8937   6.3582   22.934   9.1422   21.151   8.8810 1.782812 12.74571 
1 1 1    6    1   53 o   48.359   5.5651   29.248   5.0110   38.190   7.0307   20.016   7.1440   58.140   6.0463   38.578   9.3446 19.56241 11.13012 
1 1 1    6    2    0 o   90.621   1.9739   83.888   3.3748   87.326   4.1932   77.564   5.6864   93.361   2.2486   87.880   3.2449 0.000000 0.000000 
1 1 1    6    2    1 o  440.892   2.6310  1936.70   20.853  1964.52   39.482  1925.95   24.558  443.012   4.4561  438.771   2.7985 4.240631 5.261940 
1 1 1    6    2    2 o  151.057   1.1903  228.005   3.5533  229.566   5.4713  226.865   4.6729  151.502   1.8057  150.611   1.5513 0.8906708 2.380555 
1 1 1    6    2    3 o  199.847   1.4164  398.712   5.6536  413.422   8.2608  385.752   7.7540  203.307   2.0316  196.387   1.9742 6.920242 2.832808 
1 1 1    6    2    4 o  271.536   1.6087  735.731   8.6136  727.089   11.244  748.008   13.402  269.616   2.0851  273.456   2.4504 -3.839478 3.217489 
1 1 1    6    2    5 o   64.526   1.4495   41.571   1.8248   41.310   2.3329   41.982   2.9290   64.267   1.8150   64.785   2.2606 -0.5179596 2.899058 
1 1 1    6    2    6 o  145.195   1.2875  210.793   3.7380  215.946   5.3340  205.820   5.2400  146.939   1.8150  143.452   1.8264 3.486649 2.574905 
1 1 1    6    2    7 o  111.146   1.1822  124.159   2.5996  128.074   3.4638  119.108   3.9338  113.164   1.5304  109.128   1.8024 4.035400 2.364485 
1 1 1    6    2    8 o  305.090   1.7669  930.193   10.648  925.608   13.984  936.518   16.425  304.202   2.2986  305.977   2.6840 -1.774506 3.533721 
1 1 1    6    2    9 o  168.604   1.1594  284.163   3.9086  291.398   5.6014  277.297   5.4567  170.695   1.6408  166.514   1.6385 4.181213 2.318788 
1 1 1    6    2   10 o   93.491   1.2411   87.520   2.3066   88.391   3.1045   86.447   3.4461   94.012   1.6511   92.971   1.8533 1.040817 2.482131 
1 1 1    6    2   11 o  372.227   2.2241  1384.97   16.549  1356.82   22.962  1415.40   23.872  368.295   3.1174  376.159   3.1731 -7.863373 4.448204 
1 1 1    6    2   12 o  255.687   1.4498  653.501   7.4111  665.957   10.655  641.826   10.315  258.046   2.0645  253.328   2.0359 4.717789 2.899537 
1 1 1    6    2   13 o  293.398   1.7222  859.182   9.9910  872.601   15.385  849.396   13.138  295.372   2.6043  291.425   2.2542 3.947418 3.444392 
1 1 1    6    2   14 o  324.789   1.9963  1054.83   12.966  1069.58   18.534  1040.69   18.144  327.012   2.8339  322.565   2.8124 4.447418 3.992588 
1 1 1    6    2   15 o  272.506   1.6603  742.538   8.9494  743.748   13.717  741.641   11.809  272.696   2.5151  272.315   2.1683 0.3810425 3.320677 
1 1 1    6    2   16 o  663.258   3.5192  4405.73   46.275  4431.93   61.607  4371.80   70.098  665.551   4.6282  660.966   5.3027 4.585022 7.038432 
1 1 1    6    2   17 o  634.209   3.1303  4024.01   39.704  3999.94   55.844  4048.62   56.461  632.292   4.4160  636.127   4.4379 -3.834351 6.260649 
1 1 1    6    2   18 o  578.803   2.8797  3351.71   33.335  3345.65   47.093  3357.79   47.194  578.279   4.0718  579.328   4.0732 -1.048401 5.759386 
1 1 1    6    2   19 o  432.929   2.4116  1874.86   20.658  1875.85   31.615  1874.11   27.289  433.018   3.6506  432.841   3.1524 0.1770325 4.823272 
1 1 1    6    2   20 o  145.075   1.5521  210.783   4.4539  208.573   6.8053  212.439   5.8907  144.407   2.3563  145.743   2.0209 -1.335617 3.104227 
1 1 1    6    2   21 o  399.816   2.1019  1598.50   16.804  1575.39   23.472  1622.80   24.068  396.853   2.9572  402.779   2.9878 -5.925598 4.203798 
1 1 1    6    2   22 o  272.402   1.7615  741.992   9.4922  743.757   14.545  740.682   12.528  272.679   2.6671  272.125   2.3018 0.5542908 3.523042 
1 1 1    6    2   23 o  176.581   1.5744  311.737   5.4926  310.897   7.2210  312.889   8.4609  176.303   2.0479  176.859   2.3920 -0.5565338 3.148895 
1 1 1    6    2   24 o  225.764   1.5117  509.656   6.8243  518.862   9.7748  500.903   9.5318  227.752   2.1459  223.777   2.1298 3.975708 3.023379 
1 1 1    6    2   25 o  202.352   1.5607  409.275   6.2654  412.159   9.4973  407.052   8.3369  202.979   2.3395  201.726   2.0664 1.253082 3.121409 
1 1 1    6    2   26 o   87.313   1.8301   76.278   3.1958   75.985   4.5284   76.570   4.5107   87.146   2.5982   87.481   2.5781 -0.3351288 3.660220 
1 1 1    6    2   27 o   38.763   3.5469   15.089   2.7452   15.769   3.8359   14.374   3.9303   39.663   4.8355   37.863   5.1903 1.800926 7.093751 
1 1 1    6    2   28 o  233.347   1.6431  545.392   7.6211  550.033   10.251  539.656   11.396  234.466   2.1859  232.228   2.4536 2.238068 3.286119 
1 1 1    6    2   29 o   93.700   1.7189   87.873   3.2208   86.696   4.5698   89.035   4.5401   93.076   2.4549   94.324   2.4066 -1.248108 3.437772 
1 1 1    6    2   30 f  156.735   1.6010  243.542   4.9238  257.435   7.8501  234.532   6.3220  160.375   2.4474  153.095   2.0647 7.280182 3.202026 
1 1 1    6    2   31 f   76.562   2.1920   58.953   3.3101   57.160   5.0823   60.274   4.3622   75.536   3.3641   77.587   2.8112 -2.051483 4.384070 
1 1 1    6    2   32 o  111.171   1.8702  123.698   4.1567  121.860   5.7855  125.660   5.9759  110.319   2.6222  112.023   2.6673 -1.704315 3.740351 
1 1 1    6    2   33 o  188.176   1.6401  355.451   6.1040  361.244   8.0899  347.793   9.3011  189.977   2.1292  186.375   2.4953 3.602203 3.280203 
1 1 1    6    2   34 f   70.525   2.3109   49.517   3.2453   46.450   4.3488   53.372   4.8752   68.080   3.1939   72.969   3.3406 -4.889221 4.621729 
1 1 1    6    2   35 o   71.306   2.2563   50.955   3.2169   50.186   4.4860   51.768   4.6156   70.754   3.1702   71.858   3.2116 -1.104172 4.512685 
1 1 1    6    2   36 o   50.109   3.2571   24.842   3.2273   30.808   4.8933   20.249   4.2935   55.359   4.4196   44.860   4.7855 10.49920 6.514143 
1 1 1    6    2   37 o   81.842   2.1889   67.263   3.5786   64.251   5.0990   70.187   5.0238   80.027   3.1858   83.658   3.0026 -3.630310 4.377753 
1 1 1    6    2   38 o  134.839   1.7965  181.764   4.8093  178.597   6.3984  185.877   7.2913  133.508   2.3963  136.169   2.6773 -2.660461 3.593063 
1 1 1    6    2   39 o  105.777   2.0943  113.171   4.3761  105.547   6.5990  119.155   5.8464  102.541   3.2178  109.014   2.6815 -6.473206 4.188607 
1 1 1    6    2   40 o   79.502   3.8940   56.864   4.6357   75.474   12.014   53.608   5.0249   85.972   6.9870   73.031   3.4403 12.94149 7.788063 
1 1 1    6    2   41 o   23.373   5.7394   4.8422   3.4621   7.4891   4.7358   1.8038   5.0740   26.802   8.1289   19.945   8.1044 6.856520 11.47870 
1 1 1    6    2   42 o   53.645   3.8627   27.768   3.9974   24.025   4.9243   35.001   6.8452   48.674   5.0584   58.615   5.8391 -9.940617 7.725414 
1 1 1    6    2   43 o   76.338   2.5445   58.291   3.8628   63.635   5.8568   54.177   5.1390   79.389   3.6887   73.286   3.5061 6.103035 5.089095 
1 1 1    6    2   44 f   45.906   3.5885   21.583   3.2908   20.804   4.7062   22.328   4.6034   45.064   5.2217   46.748   4.9236 -1.684021 7.176909 
1 1 1    6    2   45 o   57.597   2.9132   33.753   3.3545   35.094   4.8054   32.478   4.6849   58.719   4.0919   56.475   4.1478 2.243782 5.826440 
1 1 1    6    2   46 o   35.131   5.4835   15.821   3.7413   19.764   4.5233   7.2834   6.6568   43.648   5.1816   26.613   9.6656 17.03463 10.96692 
1 1 1    6    2   47 o   20.892   5.4985   3.9428   3.1029   2.7871   4.3110   5.1851   4.4696   19.280   7.6033   22.505   7.9450 -3.225395 10.99698 
1 1 1    6    2   48 f   25.090   6.7993   5.7476   3.9644   6.5587   9.5123   5.5771   4.3613   27.251   11.089   22.928   7.8717 4.322460 13.59861 
1 1 1    6    2   49 o   19.828   5.7463   1.4857   4.0318   5.9649   5.3869  -4.2191   6.0793   23.585   8.6822   16.072   7.5299 7.513239 11.49258 
1 1 1    6    2   50 o   18.583   6.0748  -2.5186   5.0512  -2.5390   6.2022  -2.4783   8.7048   17.068   7.8538   20.097   9.2699 -3.028860 12.14964 
1 1 1    6    2   51 o   19.304   6.1307  -0.1042   5.0772  -6.5564   8.8086   3.1059   6.2132   17.987   8.6157   20.620   8.7241 -2.632565 12.26131 
1 1 1    6    2   52 o   20.255   6.1351   2.2329   4.6169   5.7230   6.4525  -1.4283   6.6089   22.812   9.1914   17.699   8.1286 5.112606 12.27011 
1 1 1    6    2   53 o   27.870   7.4737   9.9247   5.5566   6.3295   6.8321   16.950   9.5504   23.308   9.4303   32.432   11.597 -9.123796 14.94734 
1 1 1    6    3    0 o   29.757   3.9102   9.0222   2.3176   9.0222   2.3176   9.0222   2.3176   29.757   3.9102   29.757   3.9102 0.000000 0.000000 
1 1 1    6    3    1 o  326.174   2.0267  1059.44   11.896  1075.53   22.491  1053.19   14.017  327.857   3.4300  324.492   2.1598 3.364929 4.053402 
1 1 1    6    3    2 o  265.871   1.6762  713.697   7.8206  693.252   15.220  721.031   9.1162  263.241   2.8909  268.501   1.6976 -5.259186 3.352480 
1 1 1    6    3    3 o  342.586   1.8452  1176.63   12.249  1163.59   19.912  1184.57   15.537  341.040   2.9193  344.131   2.2575 -3.091278 3.690320 
1 1 1    6    3    4 f  263.195   1.5585  691.185   8.1110  704.044   12.495  681.820   10.663  265.301   2.3548  261.089   2.0421 4.211670 3.116921 
1 1 1    6    3    5 o  351.377   1.8217  1234.75   12.799  1220.03   17.881  1250.21   18.329  349.232   2.5601  353.523   2.5924 -4.291595 3.643371 
1 1 1    6    3    6 o  256.733   1.5555  654.175   7.8281  634.669   10.044  684.357   12.494  251.902   1.9937  261.565   2.3883 -9.663788 3.111015 
1 1 1    6    3    7 o  425.574   2.1533  1811.91   18.328  1814.65   25.948  1809.19   25.890  425.894   3.0463  425.254   3.0441 0.6407471 4.306547 
1 1 1    6    3    8 o  337.216   1.7669  1137.05   11.913  1120.88   16.618  1154.14   17.087  334.752   2.4822  339.680   2.5152 -4.928284 3.533715 
1 1 1    6    3    9 o  380.103   2.1176  1445.70   15.929  1448.22   21.066  1442.32   24.341  380.500   2.7682  379.705   3.2052 0.7945862 4.235114 
1 1 1    6    3   10 o  191.235   1.5129  368.531   5.4522  374.196   6.7001  357.427   9.3805  193.432   1.7319  189.038   2.4811 4.393845 3.025791 
1 1 1    6    3   11 o  372.131   2.0786  1388.30   15.354  1358.57   23.040  1412.04   20.594  368.534   3.1259  375.729   2.7406 -7.194977 4.157149 
1 1 1    6    3   12 o  212.117   1.3995  448.963   5.8721  443.246   7.7280  456.772   9.0325  210.524   1.8354  213.709   2.1133 -3.184891 2.799043 
1 1 1    6    3   13 o  362.979   1.8930  1317.58   13.741  1304.22   19.270  1331.41   19.601  361.106   2.6682  364.851   2.6861 -3.744781 3.786064 
1 1 1    6    3   14 o  268.500   1.7381  720.495   9.3283  705.868   12.933  736.358   13.468  265.662   2.4341  271.339   2.4817 -5.676270 3.476163 
1 1 1    6    3   15 o  186.687   1.3710  347.828   5.0737  343.240   6.7211  353.907   7.7359  185.260   1.8140  188.115   2.0562 -2.854736 2.741961 
1 1 1    6    3   16 o  439.402   2.2394  1931.03   19.679  1945.88   28.036  1916.61   27.628  441.066   3.1783  437.737   3.1558 3.329498 4.478872 
1 1 1    6    3   17 o  450.254   2.2953  2027.57   20.668  2007.97   28.995  2047.82   29.469  448.042   3.2357  452.466   3.2565 -4.423798 4.590674 
1 1 1    6    3   18 o  704.851   3.7384  4977.40   52.230  4932.52   79.157  5012.00   69.510  701.994   5.6380  707.707   4.9109 -5.712708 7.476880 
1 1 1    6    3   19 o  515.265   2.5962  2655.86   26.753  2633.27   37.557  2679.13   38.117  513.042   3.6603  517.489   3.6829 -4.446777 5.192397 
1 1 1    6    3   20 o  396.114   2.0819  1569.17   16.491  1549.99   23.083  1589.16   23.568  393.643   2.9320  398.585   2.9564 -4.941406 4.163795 
1 1 1    6    3   21 o  121.043   1.6883  146.215   4.0154  148.290   6.3176  144.809   5.2011  121.760   2.5943  120.327   2.1612 1.433449 3.376576 
1 1 1    6    3   22 o  286.786   1.8098  822.507   10.262  823.924   15.754  821.462   13.526  286.995   2.7446  286.578   2.3599 0.4171753 3.619627 
1 1 1    6    3   23 o  242.458   1.6481  589.455   7.9534  603.904   10.807  572.382   11.747  245.711   2.1992  239.205   2.4554 6.506546 3.296291 
1 1 1    6    3   24 o  171.375   1.5395  293.501   5.2414  291.399   7.0055  296.174   7.8995  170.681   2.0522  172.068   2.2955 -1.386902 3.079087 
1 1 1    6    3   25 f  157.206   1.5421  247.941   4.8116  241.014   7.2111  253.500   6.4600  155.217   2.3229  159.194   2.0290 -3.976898 3.084255 
1 1 1    6    3   26 o  103.460   1.6456  107.049   3.4041  105.601   4.7459  108.584   4.8854  102.740   2.3097  104.180   2.3447 -1.440132 3.291229 
1 1 1    6    3   27 o  197.142   1.5633  387.641   6.0957  380.989   8.0127  396.781   9.3920  195.147   2.0530  199.137   2.3582 -3.989716 3.126620 
1 1 1    6    3   28 o   61.317   2.3203   37.778   2.8326   33.868   4.0251   41.615   3.9870   58.158   3.4605   64.475   3.0919 -6.317158 4.640534 
1 1 1    6    3   29 o   64.317   2.2340   41.460   2.8701   40.464   4.1344   42.386   3.9873   63.569   3.2520   65.066   3.0640 -1.497585 4.468065 
1 1 1    6    3   30 o  191.400   1.4678  366.429   5.6173  377.597   8.0299  355.726   7.8610  194.255   2.0668  188.544   2.0847 5.710739 2.935571 
1 1 1    6    3   31 o   89.553   1.9228   79.637   3.4106   84.838   5.2636   75.874   4.4778   92.047   2.8592   87.059   2.5717 4.987732 3.845593 
1 1 1    6    3   32 o  227.652   1.5549  518.706   7.0794  513.425   9.9749  524.066   10.049  226.484   2.2021  228.819   2.1959 -2.335602 3.109864 
1 1 1    6    3   33 o   28.445   4.7963   8.5346   2.7114   10.199   3.8049   6.8169   3.8648   31.262   6.3066   25.629   7.2281 5.633177 9.592608 
1 1 1    6    3   34 o  163.442   1.6599  267.233   5.3586  266.083   7.0376  268.820   8.2663  163.038   2.1583  163.845   2.5226 -0.8063812 3.319871 
1 1 1    6    3   35 o   46.805   3.4189   22.055   3.1798   21.861   4.7642   22.211   4.2701   46.603   5.1114   47.007   4.5419 -0.4039001 6.837812 
1 1 1    6    3   36 o   61.361   2.5805   37.767   3.1612   40.945   4.5334   34.760   4.4105   63.878   3.5484   58.844   3.7476 5.034119 5.161010 
1 1 1    6    3   37 o   14.420   4.7277  -3.9082   3.2155  -4.2363   4.2145  -3.4511   4.9740   13.363   6.2624   15.476   7.0843 -2.113302 9.455434 
1 1 1    6    3   38 o   47.272   3.4685   22.556   3.2725   22.076   4.7544   22.987   4.5111   46.780   5.0816   47.764   4.7222 -0.9841461 6.937044 
1 1 1    6    3   39 o  113.034   2.0130  127.820   4.4584  129.857   7.0776  126.479   5.7405  113.745   3.1112  112.323   2.5554 1.422188 4.026067 
1 1 1    6    3   40 o   26.540   5.7820   7.3355   3.4434   5.1787   5.2991   8.9119   4.5303   24.113   8.6369   28.966   7.6897 -4.853094 11.56407 
1 1 1    6    3   41 o   43.166   4.1864   18.797   3.5987   17.138   4.8297   20.868   5.3959   41.047   5.8831   45.285   5.9577 -4.237904 8.372884 
1 1 1    6    3   42 o   56.472   3.1324   31.989   3.4870   30.832   4.5260   33.679   5.4695   55.270   4.0945   57.674   4.7417 -2.404739 6.264877 
1 1 1    6    3   43 o   37.613   5.3063   15.217   3.8439   15.540   5.2621   14.848   5.6286   38.157   7.1595   37.070   7.8339 1.086876 10.61267 
1 1 1    6    3   44 o   21.782   5.7477   3.9507   3.3764   3.0077   4.6168   5.0350   4.9505   20.346   7.9061   23.219   8.3449 -2.873898 11.49535 
1 1 1    6    3   45 o   56.647   3.3113   33.420   3.6612   36.184   4.8184   29.643   5.6318   59.634   4.0400   53.659   5.2477 5.974937 6.622676 
1 1 1    6    3   46 o   26.686   5.4677   7.8614   3.1577   5.7766   4.4363   10.003   4.4957   23.467   7.9406   29.905   7.5187 -6.438057 10.93539 
1 1 1    6    3   47 o   29.499   5.0318   9.5664   3.2091   4.7232   4.4912   14.619   4.5871   21.899   7.9406   37.099   6.1823 -15.19974 10.06352 
1 1 1    6    3   48 o   18.191   5.4058   1.3370   3.3136   1.0352   5.0638   1.5630   4.3820   18.428   7.8397   17.953   7.4452 0.4753456 10.81163 
1 1 1    6    3   49 o   25.930   6.7483   7.5333   4.6165   8.9716   6.8059   6.3077   6.2828   27.449   9.7926   24.411   9.2878 3.038307 13.49660 
1 1 1    6    3   50 o   37.340   6.5624   14.133   4.5156   9.6296   5.2168   27.591   9.0181   28.117   8.5325   46.562   9.9727 -18.44475 13.12474 
1 1 1    6    3   51 o   18.801   5.8013  -0.0783   4.3643   4.9151   6.2665  -4.7818   6.0818   22.206   9.0122   15.396   7.3076 6.810581 11.60261 
1 1 1    6    3   52 o   27.495   7.0211   10.490   5.3741   4.7059   8.7183   14.034   6.8250   23.158   10.077   31.831   9.7798 -8.672495 14.04230 
1 1 1    6    3   53 o   15.813   5.5074 -10.7324   5.4313 -13.8482   6.6918  -4.7176   9.2976   12.868   6.4167   18.758   8.9527 -5.889299 11.01472 
1 1 1    6    4    0 o   86.452   2.0088   71.765   3.1159   67.945   3.6331   82.389   6.0594   82.335   2.2098   90.569   3.3552 0.000000 0.000000 
1 1 1    6    4    1 o  221.638   1.3970  490.119   6.1296  499.674   9.4028  483.057   8.0831  223.509   2.1035  219.767   1.8390 3.742081 2.794011 
1 1 1    6    4    2 o  217.918   1.4780  469.267   5.5160  486.073   11.315  464.028   6.3176  220.434   2.5666  215.401   1.4665 5.032501 2.955965 
1 1 1    6    4    3 o  313.103   1.7231  972.597   10.319  1007.85   17.495  953.794   12.778  317.405   2.7560  308.802   2.0689 8.602631 3.446114 
1 1 1    6    4    4 o  317.483   2.0570  1003.02   12.227  1023.61   21.581  993.289   14.838  319.846   3.3736  315.120   2.3544 4.725830 4.113930 
1 1 1    6    4    5 o  167.415   1.2396  278.212   4.0795  291.454   6.4555  269.408   5.2638  170.705   1.8908  164.126   1.6036 6.579041 2.479272 
1 1 1    6    4    6 o  131.470   1.1323  171.846   2.9521  180.407   4.5215  165.486   3.8974  134.307   1.6833  128.634   1.5149 5.672470 2.264596 
1 1 1    6    4    7 o  171.756   1.2363  296.284   4.2269  312.049   5.8066  278.512   6.1650  176.638   1.6436  166.874   1.8472 9.764328 2.472597 
1 1 1    6    4    8 o  272.394   1.4972  742.099   8.1565  744.936   11.585  739.311   11.486  272.910   2.1225  271.878   2.1123 1.032074 2.994459 
1 1 1    6    4    9 o  520.356   2.5879  2707.48   26.921  2658.49   37.423  2760.02   38.755  515.483   3.6299  525.230   3.6894 -9.746887 5.175704 
1 1 1    6    4   10 o  517.744   2.7844  2676.77   28.471  2649.85   37.331  2714.20   44.020  514.658   3.6268  520.830   4.2259 -6.171936 5.568844 
1 1 1    6    4   11 o  162.012   1.3792  262.399   4.4671  259.023   6.2112  266.016   6.4292  160.933   1.9298  163.091   1.9710 -2.157791 2.758435 
1 1 1    6    4   12 o  221.572   1.4586  491.673   6.3901  495.549   8.4415  486.470   9.7792  222.599   1.8961  220.546   2.2170 2.052536 2.917287 
1 1 1    6    4   13 o  228.287   1.5483  521.179   7.0689  526.216   10.045  516.235   9.9501  229.380   2.1895  227.194   2.1898 2.185669 3.096617 
1 1 1    6    4   14 o  409.322   2.6836  1682.47   21.663  1716.54   28.522  1636.02   33.304  414.251   3.4425  404.393   4.1177 9.858337 5.367208 
1 1 1    6    4   15 o  360.604   1.8941  1300.56   13.661  1295.88   19.266  1305.28   19.372  359.952   2.6762  361.255   2.6813 -1.303101 3.788286 
1 1 1    6    4   16 o  344.128   1.8294  1184.36   12.591  1175.13   17.717  1193.79   17.896  342.773   2.5843  345.483   2.5901 -2.709900 3.658844 
1 1 1    6    4   17 o  128.968   1.4509  166.769   3.6971  163.551   5.6584  169.166   4.8837  127.879   2.2124  130.058   1.8775 -2.179070 2.901710 
1 1 1    6    4   18 o   75.585   1.9761   57.044   2.9470   57.748   4.5708   56.544   3.8554   75.982   3.0078   75.188   2.5638 0.7936707 3.952247 
1 1 1    6    4   19 o  209.843   1.4268  439.670   5.9802  453.913   8.7320  427.088   8.2069  213.038   2.0494  206.648   1.9857 6.389755 2.853629 
1 1 1    6    4   20 o  153.350   1.4143  235.228   4.3365  228.746   6.1277  241.730   6.1379  151.233   2.0259  155.467   1.9740 -4.233536 2.828611 
1 1 1    6    4   21 o   59.045   2.5812   35.481   2.9918   28.536   4.3245   41.857   4.1435   53.404   4.0489   64.685   3.2028 -11.28123 5.162489 
1 1 1    6    4   22 o  155.240   1.8120  237.940   5.2214  249.411   9.4261  232.862   6.2714  157.896   2.9849  152.584   2.0551 5.312256 3.623949 
1 1 1    6    4   23 o  266.918   1.7427  712.815   9.2203  713.551   12.254  711.855   13.999  267.083   2.2940  266.753   2.6239 0.3300781 3.485309 
1 1 1    6    4   24 o  177.911   1.7970  315.893   5.9956  314.470   7.2961  318.853   10.521  177.309   2.0575  178.514   2.9469 -1.205780 3.594064 
1 1 1    6    4   25 o  104.575   1.7767  108.348   3.6862  117.501   5.6594  101.604   4.8579  108.372   2.6111  100.778   2.4102 7.593834 3.553440 
1 1 1    6    4   26 o  140.198   1.5533  196.484   4.3225  195.423   5.7620  197.849   6.5368  139.769   2.0613  140.627   2.3242 -0.8577881 3.106549 
1 1 1    6    4   27 o   47.682   2.9043   22.821   2.7564   20.098   3.8715   25.620   3.9253   44.787   4.3221   50.576   3.8805 -5.789207 5.808527 
1 1 1    6    4   28 f  230.864   1.5243  532.959   7.0345  542.161   10.143  524.430   9.7645  232.782   2.1786  228.946   2.1325 3.835648 3.048577 
1 1 1    6    4   29 o  181.361   1.6714  329.251   6.0606  324.395   8.6384  333.960   8.5052  180.042   2.3990  182.681   2.3279 -2.639084 3.342782 
1 1 1    6    4   30 o  292.280   1.7225  854.972   10.068  842.594   14.166  867.609   14.313  290.141   2.4412  294.418   2.4307 -4.276367 3.444919 
1 1 1    6    4   31 o  140.672   1.6113  199.124   4.4812  190.439   6.7929  205.816   5.9627  137.932   2.4624  143.412   2.0789 -5.480743 3.222600 
1 1 1    6    4   32 o   78.439   2.2393   62.479   3.4250   57.594   5.3663   65.837   4.4489   75.798   3.5398   81.081   2.7435 -5.282524 4.478557 
1 1 1    6    4   33 o   14.215   4.6822  -5.0847   3.2155  -7.2406   4.1677  -1.9139   5.0543   11.652   5.6601   16.778   7.4603 -5.126311 9.364409 
1 1 1    6    4   34 f   22.244   5.1100   4.0732   3.0217   8.2347   4.0997  -0.8765   4.4712   28.010   7.2600   16.478   7.1930 11.53248 10.21992 
1 1 1    6    4   35 o  114.562   1.8101  131.603   4.1082  130.426   6.2392  132.504   5.4584  114.096   2.7342  115.028   2.3726 -0.9320297 3.620114 
1 1 1    6    4   36 f   88.971   2.1161   79.945   3.7353   85.824   5.0995   73.139   5.4868   92.544   2.7552   85.399   3.2125 7.144913 4.232117 
1 1 1    6    4   37 o  115.679   1.9244  134.876   4.4101  140.211   5.9162  128.203   6.6160  118.290   2.5007  113.069   2.9256 5.221107 3.848752 
1 1 1    6    4   38 o   77.224   2.2064   59.727   3.4047   56.657   4.7101   63.087   4.9272   75.148   3.1339   79.300   3.1067 -4.152184 4.412804 
1 1 1    6    4   39 o   53.992   3.1410   29.640   3.3525   24.690   4.7697   34.473   4.7131   49.460   4.8218   58.524   4.0266 -9.064362 6.281976 
1 1 1    6    4   40 o   55.273   3.2202   30.725   3.5105   31.454   5.4643   30.212   4.5809   55.791   4.8971   54.755   4.1830 1.035152 6.440457 
1 1 1    6    4   41 o   17.733   5.2983  -2.0530   3.4248   3.8681   5.4745  -5.8603   4.3900   22.704   8.6606   12.763   6.1058 9.940991 10.59657 
1 1 1    6    4   42 o   43.476   4.0201   19.124   3.4834   20.775   5.1973   17.778   4.6935   45.159   5.7545   41.794   5.6151 3.365341 8.040147 
1 1 1    6    4   43 o   53.633   3.5158   29.893   3.6828   33.117   4.8959   25.693   5.5891   57.157   4.2829   50.110   5.5768 7.047150 7.031629 
1 1 1    6    4   44 o   96.085   2.0742   92.847   3.9801  100.180   5.7653   86.170   5.5015   99.712   2.8910   92.457   2.9752 7.254868 4.148410 
1 1 1    6    4   45 o   22.223   5.7550   4.5258   3.3381   4.7506   4.4828   4.2460   5.0011   22.291   7.9479   22.156   8.3253 0.1344757 11.51003 
1 1 1    6    4   46 o   62.409   2.8150   39.860   3.5075   37.338   4.9732   42.356   4.9475   60.395   4.1173   64.423   3.8398 -4.028000 5.629941 
1 1 1    6    4   47 o   20.788   5.8676   2.5621   3.5275   5.6236   6.1303   1.0466   4.3132   24.215   9.1858   17.360   7.3031 6.854269 11.73516 
1 1 1    6    4   48 o   36.600   4.9684   14.201   3.5181   20.737   5.5276   9.7514   4.5613   44.017   6.2788   29.183   7.7017 14.83435 9.936801 
1 1 1    6    4   49 o   43.578   4.4931   19.572   3.7819   16.464   4.6652   25.531   6.4592   39.026   5.9771   48.130   6.7101 -9.104416 8.986165 
1 1 1    6    4   50 f   22.507   5.9483   3.8008   3.9106  -0.6864   5.1381   9.9789   6.0290   16.707   7.4725   28.308   9.2569 -11.60097 11.89654 
1 1 1    6    4   51 o   21.639   8.9915   4.1981   6.4110   4.1981   6.4110  ?   ?    21.639   8.9915  ?   ?       ?      ? 
1 1 1    6    4   52 o   26.423   7.2566   7.4056   5.3436   3.2418   6.4932   16.143   9.4058   20.697   8.8434   32.149   11.508 -11.45154 14.51318 
1 1 1    6    4   53 o   33.428   7.6618   16.288   5.6088   14.848   6.8124   19.319   9.8821   32.550   9.7250   34.305   11.842 -1.754105 15.32364 
1 1 1    6    5    0 f   81.269   1.6036   66.189   2.6016   67.431   3.7191   64.999   3.6405   82.017   2.2711   80.521   2.2645 0.000000 0.000000 
1 1 1    6    5    1 o  191.936   1.2888  368.285   4.9185  370.042   7.3715  366.875   6.6034  192.347   1.9162  191.525   1.7239 0.8216248 2.577520 
1 1 1    6    5    2 o  237.720   1.4553  565.368   6.8729  564.031   10.327  566.431   9.2085  237.465   2.1744  237.975   1.9347 -0.5106659 2.910559 
1 1 1    6    5    3 o  333.959   2.0594  1117.19   12.506  1112.33   23.125  1119.20   14.867  333.415   3.4679  334.503   2.2222 -1.087463 4.118851 
1 1 1    6    5    4 o  247.273   1.5122  611.406   7.3902  612.719   11.363  610.444   9.7291  247.499   2.2955  247.048   1.9691 0.4511871 3.024348 
1 1 1    6    5    5 o  355.969   2.0012  1264.91   14.051  1283.86   21.828  1251.49   18.362  358.230   3.0466  353.707   2.5956 4.523071 4.002350 
1 1 1    6    5    6 o  328.343   1.8694  1077.69   12.129  1083.22   18.676  1073.66   15.950  329.063   2.8378  327.623   2.4342 1.440430 3.738770 
1 1 1    6    5    7 o  280.984   1.6635  789.906   9.2354  788.380   14.201  791.024   12.157  280.743   2.5292  281.224   2.1615 -0.4805603 3.327020 
1 1 1    6    5    8 o  314.549   1.8141  987.456   11.250  1002.61   17.506  976.791   14.684  316.595   2.7647  312.504   2.3494 4.091064 3.628110 
1 1 1    6    5    9 o  169.956   1.2318  288.992   4.1596  289.875   5.5775  287.886   6.2440  170.249   1.6380  169.662   1.8401 0.5869293 2.463587 
1 1 1    6    5   10 o  348.377   1.9583  1215.24   13.540  1224.61   18.102  1203.34   20.401  349.909   2.5867  346.846   2.9410 3.062958 3.916696 
1 1 1    6    5   11 o  161.839   1.2727  262.568   4.0742  257.600   6.2105  266.321   5.3981  160.491   1.9349  163.187   1.6540 -2.696564 2.545442 
1 1 1    6    5   12 o  483.472   2.9673  2350.09   27.228  2375.76   33.670  2301.59   46.288  487.341   3.4544  479.602   4.8257 7.739319 5.934639 
1 1 1    6    5   13 o  358.647   2.4225  1284.65   16.943  1277.67   21.650  1295.66   27.219  357.405   3.0287  359.889   3.7815 -2.484558 4.844900 
1 1 1    6    5   14 o  222.864   1.4702  495.867   6.4837  490.867   8.5478  502.642   9.9497  221.545   1.9291  224.183   2.2191 -2.638046 2.940403 
1 1 1    6    5   15 o  260.227   1.6044  676.832   8.2821  673.883   11.018  680.661   12.557  259.578   2.1224  260.876   2.4067 -1.297882 3.208866 
1 1 1    6    5   16 o  197.033   1.4207  386.622   5.5206  397.883   8.6083  378.756   7.1950  199.458   2.1579  194.608   1.8486 4.850266 2.841450 
1 1 1    6    5   17 o  413.471   2.1358  1709.99   17.662  1713.05   25.054  1706.97   24.901  413.838   3.0271  413.104   3.0139 0.7341309 4.271601 
1 1 1    6    5   18 o  322.638   1.7712  1041.15   11.428  1041.24   16.245  1041.06   16.080  322.651   2.5175  322.624   2.4921 0.2758789E-01 3.542324 
1 1 1    6    5   19 f  180.916   1.3971  327.061   5.0500  333.397   7.3366  321.356   6.9618  182.579   2.0092  179.253   1.9419 3.326569 2.794219 
1 1 1    6    5   20 o  111.057   1.6985  123.951   3.7186  119.707   5.7138  127.069   4.8978  109.398   2.6115  112.716   2.1726 -3.318008 3.397098 
1 1 1    6    5   21 o  443.949   2.2908  1971.61   20.339  1977.28   28.919  1966.06   28.611  444.580   3.2524  443.319   3.2270 1.261780 4.581665 
1 1 1    6    5   22 o   86.073   2.1469   74.609   3.6007   71.876   5.7284   76.394   4.6295   84.756   3.3793   87.389   2.6488 -2.632294 4.293725 
1 1 1    6    5   23 o   36.866   4.0874   13.600   2.9932   13.462   3.9964   13.776   4.5174   36.658   5.4510   37.075   6.0923 -0.4170723 8.174888 
1 1 1    6    5   24 o   87.984   1.9520   77.677   3.4196   80.233   4.6676   74.716   5.0240   89.553   2.6061   86.414   2.9069 3.138283 3.904091 
1 1 1    6    5   25 o  125.645   1.7538  157.835   4.4026  168.223   6.3088  147.974   6.1468  129.673   2.4326  121.617   2.5271 8.056519 3.507687 
1 1 1    6    5   26 o  218.746   1.4921  478.605   6.5268  483.004   9.3293  474.388   9.1343  219.730   2.1229  217.762   2.0973 1.967743 2.984197 
1 1 1    6    5   27 o  154.965   1.5393  240.216   4.7389  239.861   6.3428  240.663   7.1295  154.840   2.0482  155.090   2.2985 -0.2496185 3.078659 
1 1 1    6    5   28 o  190.194   1.5819  361.437   5.9381  365.022   9.1939  358.871   7.7780  190.993   2.4069  189.394   2.0534 1.599091 3.163779 
1 1 1    6    5   29 o  137.507   1.4793  189.086   4.0657  192.029   5.8741  186.380   5.6329  138.532   2.1201  136.481   2.0636 2.050583 2.958617 
1 1 1    6    5   30 o  211.555   1.4992  447.843   6.3415  449.012   9.0812  446.730   8.8594  211.823   2.1436  211.288   2.0965 0.5357513 2.998395 
1 1 1    6    5   31 o  190.627   1.7540  361.818   6.3245  369.710   10.942  357.858   7.7504  192.149   2.8472  189.105   2.0492 3.043716 3.507939 
1 1 1    6    5   32 o  108.191   1.6634  117.325   3.5948  111.968   5.1249  122.513   5.0437  105.754   2.4230  110.629   2.2796 -4.875046 3.326789 
1 1 1    6    5   33 o   62.191   3.1367   38.707   3.8910   37.257   5.2756   40.437   5.7619   60.924   4.3297   63.459   4.5398 -2.535133 6.273469 
1 1 1    6    5   34 o   63.562   2.4249   40.515   3.0816   41.813   4.3666   39.226   4.3496   64.580   3.3808   62.545   3.4772 2.034203 4.849796 
1 1 1    6    5   35 o   86.052   2.2750   74.273   3.9105   74.809   5.4082   73.685   5.6610   86.384   3.1303   85.720   3.3020 0.6638412 4.549997 
1 1 1    6    5   36 o   26.815   5.3305   7.5112   2.9772   7.5354   4.1985   7.4867   4.2225   26.851   7.5210   26.779   7.5559 0.7192612E-01 10.66106 
1 1 1    6    5   37 o   30.682   5.0429   9.9773   3.0419   8.9995   4.3471   10.916   4.2581   29.174   7.4287   32.190   6.8219 -3.016754 10.08585 
1 1 1    6    5   38 o  101.021   2.0657  101.937   4.1028  104.474   6.4572  100.219   5.3132  102.047   3.1639   99.995   2.6568 2.052254 4.131391 
1 1 1    6    5   39 o   77.433   2.3377   60.204   3.6077   60.598   5.3367   59.873   4.8959   77.652   3.4363   77.214   3.1703 0.4371490 4.675382 
1 1 1    6    5   40 o  109.679   1.8835  120.107   4.1178  127.438   6.1366  114.102   5.5537  112.701   2.7225  106.657   2.6036 6.044510 3.767040 
1 1 1    6    5   41 o  104.433   1.9478  108.495   4.0441  118.371   6.1421  100.936   5.3733  108.580   2.8283  100.286   2.6790 8.294067 3.895687 
1 1 1    6    5   42 f   23.142   5.7972   4.8780   3.4547   2.3964   5.3710   6.6292   4.5119   20.938   8.4066   25.347   7.9850 -4.409288 11.59447 
1 1 1    6    5   43 o   21.431   5.1937   2.7476   3.2020  -2.6143   4.4553   8.4758   4.6050   14.839   6.7616   28.024   7.8854 -13.18472 10.38748 
1 1 1    6    5   44 o   24.609   6.1166   6.0117   3.8417   7.9369   4.6508   1.8771   6.8158   27.104   8.0227   22.114   9.2350 4.990047 12.23313 
1 1 1    6    5   45 o   38.672   4.4173   15.808   3.3219   17.837   4.7510   13.867   4.6466   41.495   5.7248   35.849   6.7287 5.645405 8.834531 
1 1 1    6    5   46 o   20.625   5.6261   3.3762   3.3592   1.4020   5.1839   4.8054   4.4106   19.151   8.0290   22.100   7.8833 -2.949627 11.25215 
1 1 1    6    5   47 o   29.105   5.8907   9.7481   3.6192   8.7260   5.2308   10.687   5.0127   27.667   8.5742   30.544   8.0798 -2.876543 11.78133 
1 1 1    6    5   48 o   18.984   5.3365   2.0096   3.2960  -1.9797   5.0331   5.0051   4.3613   15.934   7.2407   22.035   7.8412 -6.100718 10.67295 
1 1 1    6    5   49 o   24.133   6.0925   5.4912   4.0175   1.1350   5.4330   10.747   5.9677   18.684   8.0395   29.582   9.1564 -10.89750 12.18498 
1 1 1    6    5   50 o   30.567   6.1490   10.377   4.5299   20.081   6.8685   2.9073   6.0263   40.477   8.7332   20.657   8.6586 19.81913 12.29795 
1 1 1    6    5   51 o   22.072   6.3009   4.5168   4.4413   7.6809   6.2894   1.3696   6.2726   24.896   9.3400   19.248   8.4599 5.648203 12.60178 
1 1 1    6    5   52 o   48.114   5.6558   27.745   5.3836   25.245   7.0187   31.318   8.3910   45.892   7.6470   50.335   8.3351 -4.443771 11.31153 
1 1 1    6    5   53 o   16.371   5.6729 -10.3328   6.2393  -9.2311   8.5584 -11.5826   9.1153   16.430   8.0112   16.313   8.0342 0.1165657 11.34583 
1 1 1    6    6    0 o  258.004   2.0140  665.783   10.387  678.799   14.877  653.403   14.510  260.464   2.8567  255.544   2.8397 0.000000 0.000000 
1 1 1    6    6    1 o  105.814   1.3352  111.910   2.5958  111.793   3.1072  112.180   4.7227  105.727   1.4695  105.902   2.2297 -0.1752625 2.670409 
1 1 1    6    6    2 o  131.473   1.2680  173.396   3.3175  178.768   4.5142  167.088   4.8918  133.695   1.6882  129.251   1.8924 4.443573 2.535968 
1 1 1    6    6    3 o  236.411   1.6502  559.453   7.4242  557.755   12.608  560.354   9.1856  236.127   2.6698  236.696   1.9404 -0.5690308 3.300419 
1 1 1    6    6    4 o  439.089   2.7076  1929.39   22.475  1929.21   38.723  1929.48   27.600  439.024   4.4101  439.155   3.1424 -0.1303711 5.415139 
1 1 1    6    6    5 o  152.764   1.2139  233.912   3.6674  229.894   5.5975  236.934   4.8544  151.611   1.8460  153.918   1.5769 -2.306824 2.427860 
1 1 1    6    6    6 o  222.525   1.2266  495.527   5.4233  492.653   8.1351  497.826   7.2761  221.942   1.8327  223.108   1.6306 -1.165573 2.453111 
1 1 1    6    6    7 o  155.357   1.1126  241.139   3.4552  232.467   4.8005  250.461   4.9771  152.462   1.5743  158.252   1.5725 -5.790543 2.225159 
1 1 1    6    6    8 o  642.369   3.4121  4130.59   43.382  4123.94   66.269  4135.57   57.387  641.879   5.1621  642.859   4.4634 -0.9798584 6.824179 
1 1 1    6    6    9 o  318.204   2.1735  1011.20   13.508  1020.44   21.611  1005.27   17.305  319.385   3.3833  317.022   2.7293 2.363068 4.346904 
1 1 1    6    6   10 o  744.822   3.9339  5553.47   57.999  5546.57   88.571  5558.65   76.740  744.369   5.9494  745.275   5.1484 -0.9062500 7.867796 
1 1 1    6    6   11 o  331.523   2.0224  1098.68   13.401  1116.11   19.360  1082.65   18.568  334.044   2.8979  329.001   2.8218 5.042664 4.044775 
1 1 1    6    6   12 o  334.699   1.7722  1119.91   11.859  1138.88   17.040  1102.10   16.514  337.445   2.5249  331.953   2.4874 5.492554 3.544348 
1 1 1    6    6   13 o  214.659   1.4191  461.201   6.0508  457.618   9.0874  464.055   8.1101  213.908   2.1241  215.410   1.8825 -1.501892 2.838239 
1 1 1    6    6   14 o  450.459   2.4751  2033.75   22.120  2062.77   29.587  1996.97   33.307  454.119   3.2576  446.799   3.7273 7.320007 4.950213 
1 1 1    6    6   15 o  441.950   2.4310  1949.52   21.207  1979.84   32.863  1927.88   27.762  444.878   3.6934  439.022   3.1618 5.856445 4.861921 
1 1 1    6    6   16 o  369.618   1.9413  1366.44   14.350  1366.57   20.337  1366.31   20.252  369.635   2.7509  369.600   2.7398 0.3558350E-01 3.882519 
1 1 1    6    6   17 o  390.030   2.1886  1522.27   16.930  1526.44   22.551  1516.87   25.629  390.651   2.8863  389.410   3.2907 1.241089 4.377171 
1 1 1    6    6   18 o   18.856   4.9678   2.6523   2.5122   3.0693   3.6463   2.2756   3.4659   19.570   7.1491   18.143   6.8997 1.427538 9.935587 
1 1 1    6    6   19 o  566.927   2.8315  3215.39   32.103  3185.87   45.059  3245.82   45.750  564.285   3.9925  569.569   4.0162 -5.283386 5.663036 
1 1 1    6    6   20 o   74.859   2.0288   56.062   3.0327   51.969   4.2539   60.293   4.3248   72.079   2.9508   77.638   2.7852 -5.559624 4.057688 
1 1 1    6    6   21 o  451.787   2.5137  2040.56   22.443  2052.22   34.551  2032.04   29.519  452.887   3.8145  450.688   3.2749 2.198669 5.027460 
1 1 1    6    6   22 o  464.591   2.3871  2158.95   22.176  2124.03   30.965  2195.72   31.773  460.737   3.3603  468.445   3.3914 -7.708038 4.774218 
1 1 1    6    6   23 o  257.970   1.8517  665.589   9.5441  669.611   13.828  661.931   13.189  258.711   2.6726  257.228   2.5637 1.483490 3.703371 
1 1 1    6    6   24 o  175.130   1.5516  307.556   5.3994  313.885   7.2770  299.804   8.0536  177.143   2.0540  173.117   2.3260 4.025848 3.103129 
1 1 1    6    6   25 o  320.528   2.0618  1028.03   13.217  1027.12   18.656  1028.95   18.729  320.386   2.9115  320.670   2.9202 -0.2839966 4.123621 
1 1 1    6    6   26 o   16.305   4.9715  -0.4358   2.9137  -0.5045   3.8167  -0.3398   4.5109   15.516   6.7079   17.094   7.3394 -1.578002 9.942983 
1 1 1    6    6   27 o  110.578   1.7207  122.728   3.7487  120.112   5.7928  124.614   4.9171  109.554   2.6438  111.601   2.2030 -2.047333 3.441330 
1 1 1    6    6   28 o  210.090   1.4831  441.576   6.2308  442.966   8.9027  440.242   8.7233  210.413   2.1155  209.767   2.0793 0.6461639 2.966290 
1 1 1    6    6   29 o  159.923   1.4495  255.874   4.6315  256.633   6.7045  255.181   6.4056  160.148   2.0932  159.698   2.0055 0.4496460 2.898921 
1 1 1    6    6   30 o  233.524   1.6522  545.915   7.6350  545.020   11.671  546.585   10.095  233.342   2.5009  233.706   2.1597 -0.3639221 3.304335 
1 1 1    6    6   31 o  130.861   1.6119  171.735   4.1640  169.264   6.4023  173.547   5.4818  130.034   2.4618  131.688   2.0814 -1.654205 3.223734 
1 1 1    6    6   32 o   53.890   2.6345   29.098   2.8381   29.903   4.0909   28.351   3.9407   54.607   3.7458   53.173   3.7055 1.434162 5.268924 
1 1 1    6    6   33 o   57.990   3.2579   33.706   3.7694   32.866   5.1287   34.693   5.5586   57.213   4.4821   58.768   4.7293 -1.555355 6.515822 
1 1 1    6    6   34 o   95.427   1.8167   91.208   3.4670   90.725   4.9243   91.682   4.8820   95.175   2.5870   95.678   2.5513 -0.5029907 3.633371 
1 1 1    6    6   35 o   92.450   2.1662   85.723   4.0027   88.931   5.6476   82.484   5.6739   94.194   2.9979   90.706   3.1277 3.487762 4.332356 
1 1 1    6    6   36 o   74.854   2.2396   56.223   3.3512   54.667   4.7662   57.745   4.7129   73.825   3.2280   75.883   3.1054 -2.058235 4.479260 
1 1 1    6    6   37 o   64.133   2.8007   40.596   3.5395   45.671   5.6137   37.247   4.5602   67.381   4.1656   60.885   3.7449 6.496193 5.601469 
1 1 1    6    6   38 o  110.030   2.0379  120.398   4.3518  125.416   7.1332  117.423   5.4924  111.808   3.1899  108.251   2.5369 3.557190 4.075719 
1 1 1    6    6   39 o  105.639   2.0593  112.157   4.2740  111.201   6.6884  112.817   5.5564  105.220   3.1783  106.057   2.6195 -0.8366165 4.118670 
1 1 1    6    6   40 o   87.631   2.1810   77.036   3.8183   78.991   5.5557   75.287   5.2565   88.677   3.1325   86.584   3.0355 2.092484 4.361992 
1 1 1    6    6   41 o   18.457   5.5857  -0.4561   3.8352   2.5031   4.7582  -5.9437   6.4795   20.215   7.9829   16.699   7.8149 3.515530 11.17135 
1 1 1    6    6   42 o   38.931   5.1779   16.231   3.8953   13.034   5.6997   19.032   5.3358   34.726   8.3061   43.136   6.1849 -8.409729 10.35584 
1 1 1    6    6   43 o   72.477   2.5108   53.044   3.6381   55.215   5.1978   50.958   5.0938   73.938   3.5150   71.016   3.5864 2.921715 5.021677 
1 1 1    6    6   44 f   73.956   2.8716   55.575   4.2428   52.483   5.9845   58.700   6.0163   71.858   4.1641   76.055   3.9552 -4.197495 5.743118 
1 1 1    6    6   45 o   24.989   5.6755   5.7496   3.3875   10.533   5.2870   2.4180   4.4121   30.724   8.3760   19.254   7.6606 11.47021 11.35092 
1 1 1    6    6   46 o   88.113   2.2007   78.672   3.8781   78.532   5.4791   78.813   5.4899   88.034   3.1119   88.191   3.1125 -0.1568604 4.401307 
1 1 1    6    6   47 o   26.605   5.5330   7.0294   3.3679   12.838   5.2712   3.0223   4.3781   33.567   7.9618   19.642   7.6854 13.92512 11.06591 
1 1 1    6    6   48 o   49.340   3.9230   26.114   3.7941   20.748   5.4207   31.268   5.3124   43.981   6.1626   54.699   4.8560 -10.71748 7.845920 
1 1 1    6    6   49 o   22.230   6.0650   4.1533   3.9241   1.3970   5.2102   7.7666   5.9653   18.615   7.9366   25.845   9.1731 -7.230606 12.12997 
1 1 1    6    6   50 o   33.916   5.8262   13.453   3.8423   11.262   4.8746   17.050   6.2439   30.547   7.9159   37.285   8.5507 -6.738066 11.65231 
1 1 1    6    6   51 f   23.471   6.6046   5.7186   5.1629   9.8877   6.4267  -1.8690   8.6699   27.277   9.5370   19.666   9.1395 7.611752 13.20928 
1 1 1    6    6   52 o   22.152   9.0252   5.1609   6.3096   5.1609   6.3096  ?   ?    22.152   9.0252  ?   ?       ?      ? 
1 1 1    6    6   53 o   20.286   6.5858   0.2997   6.0896  -1.6728   8.4655   2.4149   8.7662   19.147   8.9497   21.424   9.6640 -2.276812 13.17155 
1 1 1    6    7    0 o  116.405   1.4722  135.678   3.4241  138.423   4.8256  132.894   4.8595  117.594   2.0532  115.215   2.1105 0.000000 0.000000 
1 1 1    6    7    1 o  121.061   1.2845  148.690   2.9441  139.885   4.9765  153.430   3.6516  118.260   2.1040  123.860   1.4741 -5.599884 2.569038 
1 1 1    6    7    2 o  214.885   1.6637  455.307   6.8258  440.631   8.4108  483.623   11.683  209.892   2.0036  219.878   2.6566 -9.985565 3.327467 
1 1 1    6    7    3 f  200.675   1.2585  400.316   4.9043  412.843   8.0103  392.805   6.2027  203.167   1.9713  198.182   1.5649 4.985291 2.516965 
1 1 1    6    7    4 o  196.153   1.3858  387.170   4.7523  379.989   9.3269  389.688   5.5231  194.909   2.3926  197.397   1.3990 -2.488052 2.771614 
1 1 1    6    7    5 f  442.540   2.4095  1960.23   21.073  1953.67   32.364  1965.07   27.766  441.880   3.6621  443.201   3.1324 -1.320892 4.819015 
1 1 1    6    7    6 o  120.517   1.1803  144.610   2.7690  148.052   4.4868  142.492   3.5190  121.669   1.8439  119.365   1.4741 2.303589 2.360668 
1 1 1    6    7    7 f  186.761   1.1953  348.828   4.4648  350.368   6.3231  347.298   6.3052  187.172   1.6891  186.350   1.6918 0.8218231 2.390644 
1 1 1    6    7    8 o  266.275   1.5831  709.113   8.3638  708.936   11.148  709.341   12.651  266.240   2.0935  266.310   2.3752 -0.7049561E-01 3.166155 
1 1 1    6    7    9 o  182.767   1.8866  334.072   6.8962  334.072   6.8962  ?   ?   182.767   1.8866  ?   ?       ?      ? 
1 1 1    6    7   10 o  367.640   2.1809  1351.91   16.035  1357.67   22.750  1346.23   22.606  368.417   3.0875  366.862   3.0809 1.554657 4.361771 
1 1 1    6    7   11 o  466.997   2.9067  2184.93   25.506  2172.74   44.421  2190.93   31.154  465.988   4.7663  468.006   3.3284 -2.017273 5.813427 
1 1 1    6    7   12 o  686.238   4.1335  4684.52   53.017  4793.69   93.942  4633.50   64.221  691.967   6.7880  680.510   4.7186 11.45758 8.266954 
1 1 1    6    7   13 o   97.253   1.4132   94.507   2.7471   89.949   3.8274   99.351   3.9453   94.837   2.0179   99.670   1.9792 -4.833435 2.826478 
1 1 1    6    7   14 o  478.585   2.6009  2296.12   24.722  2247.62   37.013  2335.18   33.218  474.002   3.9043  483.167   3.4375 -9.165558 5.201894 
1 1 1    6    7   15 o  347.965   2.0110  1211.35   13.831  1213.09   18.224  1209.00   21.241  348.264   2.6164  347.666   3.0548 0.5984192 4.022068 
1 1 1    6    7   16 o  151.184   1.2791  228.610   3.8668  227.333   5.5169  229.844   5.4214  150.769   1.8296  151.600   1.7881 -0.8306427 2.558231 
1 1 1    6    7   17 o  333.798   1.8048  1114.31   12.048  1103.26   16.929  1125.65   17.150  332.121   2.5486  335.474   2.5561 -3.352661 3.609538 
1 1 1    6    7   18 o  179.591   1.3569  322.525   4.8717  323.980   6.9996  321.157   6.7846  179.983   1.9445  179.198   1.8931 0.7853851 2.713819 
1 1 1    6    7   19 o  385.908   2.1861  1490.62   16.743  1497.07   22.360  1482.39   25.260  386.866   2.8898  384.950   3.2809 1.916748 4.372153 
1 1 1    6    7   20 o  513.802   2.5954  2641.17   26.671  2636.44   37.713  2645.90   37.724  513.342   3.6733  514.263   3.6677 -0.9208984 5.190888 
1 1 1    6    7   21 o  115.649   1.6759  132.593   3.8272  140.975   5.9780  126.770   4.9822  118.717   2.5177  112.581   2.2127 6.136292 3.351881 
1 1 1    6    7   22 o  253.311   1.5804  641.825   8.0063  643.644   11.385  640.046   11.261  253.666   2.2441  252.956   2.2259 0.7094269 3.160813 
1 1 1    6    7   23 o  476.132   3.1471  2269.90   29.408  2270.04   38.088  2269.69   46.277  476.208   3.9991  476.056   4.8605 0.1515503 6.294197 
1 1 1    6    7   24 o  286.210   2.1533  820.711   12.200  827.018   16.174  812.384   18.584  287.501   2.8128  284.920   3.2613 2.581512 4.306694 
1 1 1    6    7   25 o  389.562   2.2315  1518.22   17.206  1522.59   26.315  1514.95   22.739  390.030   3.3734  389.093   2.9221 0.9368591 4.463046 
1 1 1    6    7   26 o  106.412   1.7312  112.644   3.6119  116.568   5.7477  110.084   4.6432  107.929   2.6627  104.896   2.2132 3.033104 3.462443 
1 1 1    6    7   27 o   35.198   3.8434   12.391   2.7001   13.551   3.9322   11.356   3.7141   36.754   5.3494   33.642   5.5200 3.111984 7.686751 
1 1 1    6    7   28 o  191.758   1.5548  366.651   5.8872  375.761   9.1304  360.169   7.7022  193.781   2.3559  189.734   2.0297 4.046799 3.109636 
1 1 1    6    7   29 o  170.905   1.4451  292.359   4.9379  284.723   7.0037  299.907   6.9629  168.684   2.0760  173.126   2.0109 -4.442825 2.890243 
1 1 1    6    7   30 o   68.928   2.1095   47.592   2.9025   51.492   4.1388   43.818   4.0715   71.711   2.8858   66.145   3.0777 5.565208 4.219002 
1 1 1    6    7   31 o   44.598   3.0891   20.034   2.7434   18.095   3.9108   21.911   3.8494   42.458   4.6056   46.738   4.1181 -4.280350 6.178199 
1 1 1    6    7   32 o  144.057   1.4971  207.709   4.3125  207.913   6.1633  207.513   6.0362  144.126   2.1382  143.989   2.0961 0.1362457 2.994194 
1 1 1    6    7   33 o   92.525   1.9356   85.823   3.5571   86.467   4.7687   85.015   5.3408   92.925   2.5659   92.124   2.8987 0.8003082 3.871194 
1 1 1    6    7   34 o  183.286   1.7688  336.721   6.4756  330.221   9.3462  342.723   8.9803  181.575   2.5737  184.997   2.4272 -3.421631 3.537635 
1 1 1    6    7   35 o   99.811   1.9397   99.993   3.8394   98.443   5.7952  101.206   5.1258   99.107   2.9237  100.516   2.5497 -1.408211 3.879312 
1 1 1    6    7   36 o  152.693   1.8716  233.673   5.7136  226.149   8.0621  241.265   8.0984  150.219   2.6835  155.167   2.6096 -4.948334 3.743112 
1 1 1    6    7   37 o   78.187   2.4829   60.974   3.7835   63.242   6.1272   59.575   4.8101   79.320   3.8623   77.055   3.1212 2.265076 4.965847 
1 1 1    6    7   38 o   62.019   2.7207   39.007   3.3410   33.554   4.8093   44.094   4.6448   57.766   4.1628   66.273   3.5043 -8.506790 5.441433 
1 1 1    6    7   39 o   61.545   2.9827   38.460   3.6031   36.578   5.5877   39.799   4.7142   60.196   4.6412   62.893   3.7478 -2.696980 5.965453 
1 1 1    6    7   40 o   99.040   2.1727   98.328   4.2733   96.886   5.6955  100.186   6.4641   98.235   2.8989   99.845   3.2371 -1.609993 4.345375 
1 1 1    6    7   41 o   27.402   5.9115   7.8510   3.5285   8.0962   4.8086   7.5649   5.1936   27.714   8.1434   27.089   8.5713 0.6250114 11.82298 
1 1 1    6    7   42 o   73.475   2.7423   54.037   3.9994   51.028   5.2842   58.072   6.1192   71.129   3.7145   75.821   4.0353 -4.692215 5.484645 
1 1 1    6    7   43 o   43.265   5.0103   19.680   3.9745   34.489   6.1006   8.7590   5.2390   58.053   5.2543   28.476   8.5325 29.57648 10.02060 
1 1 1    6    7   44 o   52.022   3.4981   28.348   3.5458   23.900   5.3725   31.781   4.7198   48.157   5.5781   55.887   4.2226 -7.729843 6.996122 
1 1 1    6    7   45 f   36.844   5.3536   14.927   3.8762   11.609   5.5218   18.150   5.4427   32.134   8.4709   41.553   6.5490 -9.419388 10.70729 
1 1 1    6    7   46 o   21.747   5.7006   4.3461   3.3329   2.9890   5.0346   5.4050   4.4469   20.543   8.1802   22.950   7.9419 -2.407358 11.40127 
1 1 1    6    7   47 o   19.091   5.4231   1.8631   3.3831  -1.8195   5.1688   4.6232   4.4747   16.395   7.4067   21.788   7.9235 -5.392818 10.84622 
1 1 1    6    7   48 o   18.098   5.4904   0.6149   3.6027   2.3100   5.1926  -0.9586   5.0026   19.643   8.1226   16.553   7.3893 3.089369 10.98081 
1 1 1    6    7   49 o   51.402   3.8165   28.221   3.9210   27.315   5.5676   29.112   5.5231   50.514   5.5110   52.290   5.2812 -1.776398 7.632942 
1 1 1    6    7   50 o   37.029   5.7709   16.431   4.1415   14.643   5.5164   18.740   6.2696   34.745   8.0834   39.314   8.2383 -4.569042 11.54172 
1 1 1    6    7   51 o   33.578   7.9203   17.119   6.5333   12.066   9.5043   21.645   8.9956   28.773   11.308   38.384   11.093 -9.610693 15.84061 
1 1 1    6    7   52 o   22.589   6.9394   3.0583   6.1417   9.3329   8.8006  -2.8989   8.5751   26.286   10.676   18.893   8.8681 7.392746 13.87870 
1 1 1    6    7   53 o   30.793   11.068   15.268   8.7091   15.268   8.7091  ?   ?    30.793   11.068  ?   ?       ?      ? 
1 1 1    6    8    0 o  462.352   3.2758  2139.33   30.285  2144.55   42.874  2134.14   42.784  462.914   4.6319  461.789   4.6335 0.000000 0.000000 
1 1 1    6    8    1 o  184.710   1.2781  341.768   4.6507  344.418   6.0854  338.046   7.2111  185.574   1.6396  183.845   1.9612 1.729279 2.556293 
1 1 1    6    8    2 o  257.281   1.7974  659.337   8.5318  654.965   10.232  669.312   15.455  255.901   1.9992  258.661   2.9875 -2.760239 3.594774 
1 1 1    6    8    3 f  263.606   1.8523   0.0000   0.0000  ?   ?   694.978   9.7656  ?   ?   263.606   1.8523      ?      ? 
1 1 1    6    8    4 o  843.409   4.7125  7200.29   69.931  6968.76  135.377  7284.56   81.671  833.708   8.1190  853.111   4.7867 -19.40295 9.424986 
1 1 1    6    8    5 o  464.928   2.7015  2140.55   21.458  2205.52   44.117  2120.42   24.559  469.437   4.6989  460.419   2.6671 9.017792 5.403077 
1 1 1    6    8    6 o  413.284   2.1778  1709.86   17.390  1703.71   28.529  1713.49   21.937  412.675   3.4566  413.893   2.6501 -1.217438 4.355553 
1 1 1    6    8    7 o  479.932   2.7638  2304.64   26.525  2292.75   37.744  2316.24   37.286  478.707   3.9423  481.157   3.8746 -2.449585 5.527543 
1 1 1    6    8    8 o  418.300   3.0026  1750.22   25.119  1750.22   25.119  ?   ?   418.300   3.0026  ?   ?       ?      ? 
1 1 1    6    8    9 o  677.506   3.3218  4592.76   45.009  4617.00   63.981  4569.01   63.329  679.275   4.7095  675.738   4.6859 3.537476 6.643580 
1 1 1    6    8   10 o  451.437   2.2797  2038.46   20.583  2029.03   29.021  2048.01   29.197  450.386   3.2218  452.487   3.2262 -2.101685 4.559428 
1 1 1    6    8   11 o  685.172   4.1076  4704.25   53.197  4681.23   91.574  4715.98   65.355  683.809   6.6959  686.534   4.7598 -2.724487 8.215266 
1 1 1    6    8   12 o  598.087   4.6651  3566.49   44.543  3604.87  100.138  3557.02   49.734  599.893   8.3463  596.281   4.1704 3.612732 9.330223 
1 1 1    6    8   13 o  516.245   3.3477  2667.51   33.832  2661.83   53.625  2671.27   43.606  515.759   5.1986  516.731   4.2194 -0.9718628 6.695486 
1 1 1    6    8   14 o  444.067   2.2600  1971.40   20.063  2006.66   28.888  1938.54   27.885  447.900   3.2249  440.234   3.1670 7.665771 4.519917 
1 1 1    6    8   15 o  149.184   1.2458  222.620   3.7162  218.773   5.2735  226.416   5.2378  147.904   1.7828  150.465   1.7405 -2.561508 2.491520 
1 1 1    6    8   16 o  183.551   1.4685  336.630   5.3086  335.122   6.9208  338.787   8.2742  183.054   1.8904  184.048   2.2478 -0.9944153 2.937063 
1 1 1    6    8   17 o  258.837   1.5298  669.982   7.9176  674.019   11.330  666.128   11.069  259.599   2.1822  258.076   2.1446 1.523346 3.059568 
1 1 1    6    8   18 o  416.339   2.1577  1733.91   17.966  1734.79   25.484  1733.04   25.332  416.443   3.0597  416.234   3.0430 0.2086487 4.315312 
1 1 1    6    8   19 o   40.842   3.2691   16.700   2.6677   17.613   3.7838   15.797   3.7618   41.954   4.5095   39.731   4.7341 2.222954 6.538103 
1 1 1    6    8   20 o  650.782   3.2214  4238.41   41.929  4242.57   59.384  4234.27   59.209  651.100   4.5603  650.464   4.5513 0.6356812 6.442886 
1 1 1    6    8   21 o  207.596   1.5781  432.393   6.4898  420.991   9.8124  441.259   8.6526  205.152   2.3915  210.040   2.0597 -4.887924 3.156231 
1 1 1    6    8   22 o  265.272   1.7329  705.281   9.1406  717.105   12.340  690.907   13.606  267.746   2.3045  262.799   2.5886 4.946991 3.465747 
1 1 1    6    8   23 o  230.668   1.7962  535.228   8.0090  544.005   10.147  520.724   13.044  233.203   2.1756  228.133   2.8588 5.070084 3.592473 
1 1 1    6    8   24 o  170.473   1.4446  290.613   4.9209  292.605   7.1227  288.795   6.8065  171.031   2.0823  169.915   2.0029 1.115204 2.889228 
1 1 1    6    8   25 f  135.461   1.8143  188.074   4.6157  170.097   7.8394  197.612   5.7104  130.371   3.0066  140.550   2.0314 -10.17882 3.628543 
1 1 1    6    8   26 o  162.501   1.7028  264.193   5.2612  264.332   8.9589  264.120   6.5001  162.519   2.7562  162.484   2.0002 0.3491211E-01 3.405552 
1 1 1    6    8   27 o  149.610   1.5939  224.018   4.7341  224.452   6.3266  223.466   7.1364  149.780   2.1120  149.441   2.3877 0.3394165 3.187709 
1 1 1    6    8   28 o   24.559   5.0606   6.1756   2.6373   6.5240   3.7844   5.8466   3.6773   25.151   7.1715   23.966   7.1420 1.185144 10.12117 
1 1 1    6    8   29 o   30.186   4.4567   9.5115   2.6027   9.4447   3.6938   9.5774   3.6680   30.072   6.3397   30.300   6.2655 -0.2274075 8.913404 
1 1 1    6    8   30 o   61.869   2.4093   38.104   2.9667   40.767   4.4692   36.005   3.9668   63.786   3.5032   59.952   3.3084 3.834690 4.818500 
1 1 1    6    8   31 o  148.168   1.4699  219.567   4.3539  224.617   6.2732  214.874   6.0477  149.810   2.0937  146.527   2.0637 3.283463 2.939817 
1 1 1    6    8   32 o  229.212   1.6813  525.546   7.6489  522.487   10.194  529.487   11.571  228.465   2.2309  229.959   2.5159 -1.493942 3.362540 
1 1 1    6    8   33 o  141.958   1.6278  201.779   4.6021  202.093   6.2321  201.403   6.8250  142.087   2.1931  141.829   2.4061 0.2574768 3.255560 
1 1 1    6    8   34 o   50.035   3.0813   25.148   3.0661   28.839   4.4181   21.718   4.2586   53.589   4.1222   46.482   4.5809 7.107368 6.162575 
1 1 1    6    8   35 o   80.761   2.3083   66.019   3.6630   61.851   5.6366   69.067   4.8195   78.510   3.5897   83.013   2.9028 -4.502861 4.616558 
1 1 1    6    8   36 o  120.656   1.8501  145.727   4.3815  146.742   6.9038  145.042   5.6698  120.983   2.8532  120.329   2.3559 0.6541138 3.700163 
1 1 1    6    8   37 o   72.745   2.5743   53.013   3.7147   52.027   4.9268   54.312   5.6551   71.983   3.4222   73.507   3.8466 -1.524704 5.148567 
1 1 1    6    8   38 o  105.883   1.8619  112.392   3.9415  111.874   5.6433  112.885   5.5073  105.641   2.6710  106.125   2.5947 -0.4835205 3.723796 
1 1 1    6    8   39 o   22.371   5.6997   4.3144   3.2717   5.2043   4.7471   3.5093   4.5153   23.606   8.2020   21.135   7.9167 2.471252 11.39948 
1 1 1    6    8   40 o   74.812   2.4333   56.066   3.6333   60.827   5.3287   51.930   4.9670   77.770   3.4259   71.854   3.4563 5.916145 4.866515 
1 1 1    6    8   41 o   44.487   3.8231   20.109   3.3975   19.874   4.9099   20.325   4.7061   44.219   5.5517   44.755   5.2576 -0.5356026 7.646217 
1 1 1    6    8   42 o   25.223   5.6757   6.4676   3.3042   4.4556   4.7154   8.4085   4.6314   22.427   8.1360   28.019   7.9159 -5.591127 11.35147 
1 1 1    6    8   43 o   20.908   5.3400   3.2264   3.1103  -0.1704   4.3770   6.6913   4.4207   16.641   7.1888   25.176   7.8985 -8.534990 10.68007 
1 1 1    6    8   44 o   39.559   4.3509   16.746   3.2889   13.620   4.7781   19.560   4.5339   35.492   6.9799   43.627   5.1962 -8.135323 8.701710 
1 1 1    6    8   45 f   51.079   3.2513   26.842   3.3097   26.238   4.8558   27.367   4.5231   50.478   4.8098   51.681   4.3759 -1.203373 6.502559 
1 1 1    6    8   46 o   18.692   5.2584   1.6637   3.2150  -2.3460   4.9060   4.6817   4.2563   15.626   7.1136   21.757   7.7458 -6.131129 10.51670 
1 1 1    6    8   47 o   41.435   4.3039   17.810   3.4266   23.247   5.3534   14.036   4.4600   47.026   5.6920   35.844   6.4571 11.18197 8.607725 
1 1 1    6    8   48 o   16.008   5.1418  -2.0247   3.6010  -0.5850   5.2638  -3.2911   4.9370   17.202   7.6346   14.815   6.8896 2.386865 10.28370 
1 1 1    6    8   49 o   23.951   6.0861   6.2424   3.7235   7.9122   5.5572   4.8820   5.0160   25.920   8.8869   21.982   8.3177 3.937849 12.17220 
1 1 1    6    8   50 o   28.760   6.7062   11.059   4.5598   12.515   5.4589   7.6989   8.2937   31.700   8.4529   25.820   10.413 5.879776 13.41232 
1 1 1    6    8   51 o   21.089   6.4082   3.3445   4.7549   4.0283   5.8250   1.9787   8.2319   20.935   8.6241   21.243   9.4808 -0.3079586 12.81646 
1 1 1    6    8   52 o   20.763   6.6080  -1.6927   6.2114   8.2889   8.9736 -10.8742   8.6064   25.476   10.615   16.050   7.8730 9.425308 13.21598 
1 1 1    6    8   53 o   22.406   9.9096   4.9755   8.7648   4.9755   8.7648  ?   ?    22.406   9.9096  ?   ?       ?      ? 
1 1 1    6    9    0 o   29.425   3.5049   9.2631   1.9043   8.8876   2.6883   9.6413   2.6978   28.600   5.1774   30.250   4.7256 0.000000 0.000000 
1 1 1    6    9    1 o  139.984   1.1758  196.338   3.2225  197.779   4.1610  194.179   5.0939  140.628   1.4794  139.339   1.8279 1.288940 2.351568 
1 1 1    6    9    2 o  204.266   1.3315  413.938   5.3325  401.020   6.8429  433.912   8.5092  200.244   1.7086  208.289   2.0426 -8.045425 2.663040 
1 1 1    6    9    3 o  210.608   1.2878  443.418   5.2958  444.504   8.4653  442.719   6.7882  210.817   2.0077  210.399   1.6132 0.4183044 2.575518 
1 1 1    6    9    4 o  450.494   2.3331  2033.79   20.459  2014.55   32.885  2045.95   26.133  448.732   3.6642  452.256   2.8891 -3.523315 4.666183 
1 1 1    6    9    5 o  266.789   2.4032  707.456   9.6948  719.044   23.418  705.059   10.650  268.065   4.3679  265.512   2.0056 2.553406 4.806385 
1 1 1    6    9    6 o  124.134   1.2833  150.346   2.8187  162.179   5.5557  146.245   3.2710  127.340   2.1814  120.928   1.3525 6.412010 2.566673 
1 1 1    6    9    7 o  399.052   2.2042  1590.68   17.311  1605.15   27.061  1580.65   22.522  400.576   3.3778  397.527   2.8327 3.048035 4.408390 
1 1 1    6    9    8 o  232.997   1.4159  545.061   6.3292  535.354   10.519  550.569   7.9242  231.361   2.2733  234.633   1.6886 -3.272369 2.831848 
1 1 1    6    9    9 o  581.619   2.8761  3383.96   33.454  3410.94   47.649  3357.74   46.979  583.904   4.0802  579.334   4.0546 4.569641 5.752212 
1 1 1    6    9   10 o  430.231   2.3644  1851.36   20.134  1850.45   26.624  1852.57   30.772  430.117   3.0950  430.345   3.5753 -0.2283936 4.728825 
1 1 1    6    9   11 o  623.341   3.7272  3920.33   44.486  3774.98   73.867  4003.06   55.724  614.135   6.0139  632.546   4.4047 -18.41107 7.454462 
1 1 1    6    9   12 o  651.744   3.4573  4251.39   44.639  4241.40   67.925  4258.99   59.225  651.044   5.2166  652.445   4.5387 -1.401367 6.914653 
1 1 1    6    9   13 o  219.517   1.4613  482.420   6.3706  486.199   8.5380  477.672   9.5685  220.489   1.9362  218.544   2.1891 1.944870 2.922510 
1 1 1    6    9   14 o  411.240   2.3016  1693.29   18.716  1680.49   28.653  1702.82   24.718  409.874   3.4953  412.606   2.9954 -2.732117 4.603220 
1 1 1    6    9   15 o   93.009   1.4094   86.736   2.6121   83.540   3.8194   89.546   3.5804   91.395   2.0895   94.624   1.8919 -3.229286 2.818754 
1 1 1    6    9   16 o  167.794   1.3040  281.669   4.3746  276.788   6.2331  286.408   6.1412  166.361   1.8734  169.227   1.8145 -2.866867 2.608045 
1 1 1    6    9   17 o  153.758   1.5057  237.016   4.5583  239.747   5.9634  233.178   7.0695  154.828   1.9258  152.688   2.3150 2.140030 3.011318 
1 1 1    6    9   18 o  155.793   1.3505  242.653   4.2041  244.789   6.0877  240.705   5.8128  156.448   1.9456  155.138   1.8734 1.309830 2.700955 
1 1 1    6    9   19 o  211.549   1.4354  447.639   6.0726  442.986   8.6176  452.229   8.5587  210.457   2.0474  212.642   2.0125 -2.184921 2.870838 
1 1 1    6    9   20 o  164.751   1.4122  271.473   4.6527  271.547   6.6352  271.401   6.5259  164.773   2.0134  164.729   1.9808 0.4374695E-01 2.824433 
1 1 1    6    9   21 o  144.168   1.4371  207.768   4.1419  211.905   5.9642  203.915   5.7565  145.553   2.0488  142.783   2.0158 2.769989 2.874200 
1 1 1    6    9   22 o  368.561   2.3977  1360.49   16.826  1363.10   20.833  1355.59   28.536  369.111   2.8221  368.012   3.8770 1.098694 4.795386 
1 1 1    6    9   23 o  370.005   2.1529  1369.17   15.778  1364.75   20.894  1375.04   24.067  369.326   2.8287  370.684   3.2463 -1.357513 4.305780 
1 1 1    6    9   24 o  167.769   1.4331  281.607   4.8075  275.495   6.8119  287.673   6.7858  165.954   2.0524  169.584   2.0007 -3.629715 2.866183 
1 1 1    6    9   25 o  129.399   2.4737  162.997   4.8075  174.720   11.863  160.693   5.2587  132.059   4.4915  126.740   2.0746 5.319046 4.947449 
1 1 1    6    9   26 f  242.958   1.6822  589.658   8.0443  596.144   12.577  585.167   10.465  244.074   2.5764  241.842   2.1636 2.232086 3.364355 
1 1 1    6    9   27 f  139.094   1.4568  193.582   4.0489  193.136   5.8495  193.992   5.6099  138.938   2.1051  139.249   2.0144 -0.3105774 2.913583 
1 1 1    6    9   28 o   54.236   2.8346   29.334   3.0621   27.956   4.1128   31.047   4.5870   52.818   3.8934   55.655   4.1209 -2.837139 5.669242 
1 1 1    6    9   29 o  176.431   1.4497  311.579   5.1124  308.331   7.3325  314.652   7.1318  175.534   2.0886  177.328   2.0109 -1.794464 2.899323 
1 1 1    6    9   30 o   64.919   2.2927   42.000   2.9639   44.480   4.4468   40.018   3.9758   66.631   3.3369   63.208   3.1450 3.423553 4.585403 
1 1 1    6    9   31 o   72.672   2.0427   52.855   2.9675   54.290   4.2797   51.526   4.1183   73.620   2.9066   71.723   2.8710 1.897003 4.085434 
1 1 1    6    9   32 o   44.399   3.4193   19.735   3.0018   15.924   4.1066   24.107   4.3989   39.799   5.1592   49.000   4.4887 -9.200752 6.838585 
1 1 1    6    9   33 f  170.404   1.7735  290.644   5.8611  290.214   7.4284  291.354   9.5397  170.266   2.1814  170.542   2.7969 -0.2759094 3.546987 
1 1 1    6    9   34 o   57.913   2.9082   33.803   3.3003   33.070   5.1871   34.301   4.2780   57.357   4.5217   58.468   3.6584 -1.110409 5.816339 
1 1 1    6    9   35 o  108.962   2.4223   0.0000   0.0000  ?   ?   118.921   5.2787  ?   ?   108.962   2.4223      ?      ? 
1 1 1    6    9   36 o   90.081   2.0285   81.407   3.6487   80.550   5.2990   82.180   5.0313   89.622   2.9563   90.539   2.7785 -0.9173279 4.057093 
1 1 1    6    9   37 o   33.416   5.0821   12.674   3.3876   17.302   4.4339   6.1841   5.2507   41.396   5.3555   25.436   8.6388 15.95922 10.16411 
1 1 1    6    9   38 o   52.753   3.3540   28.093   3.5085   27.887   5.3083   28.252   4.6753   52.551   5.0506   52.955   4.4145 -0.4038391 6.707907 
1 1 1    6    9   39 o   87.242   2.1518   76.172   3.7459   79.923   5.5298   72.992   5.0921   89.214   3.0992   85.270   2.9859 3.943192 4.303542 
1 1 1    6    9   40 o   26.506   5.7050   7.0994   3.3614   5.0109   4.5882   9.5192   4.9386   23.147   8.0615   29.866   8.0746 -6.719248 11.40996 
1 1 1    6    9   41 o   75.940   2.4008   58.174   3.6354   55.838   5.2838   60.274   5.0095   74.467   3.5478   77.413   3.2356 -2.946213 4.801615 
1 1 1    6    9   42 o  113.418   2.1226  127.034   4.6649  120.223   5.8398  139.045   7.7545  109.371   2.6697  117.466   3.3007 -8.094788 4.245277 
1 1 1    6    9   43 o   33.143   4.8528   11.866   3.1548   9.4572   4.6040   13.997   4.3316   29.437   7.7234   36.849   5.8776 -7.411329 9.705523 
1 1 1    6    9   44 o   17.617   5.9565  -5.3035   4.0727  -4.5088   10.226  -5.4533   4.4401   22.297   10.186   12.937   6.1776 9.359962 11.91307 
1 1 1    6    9   45 o   58.588   3.1582   34.705   3.6646   28.894   4.8736   42.265   5.5586   52.987   4.5989   64.189   4.3299 -11.20129 6.316477 
1 1 1    6    9   46 o   27.370   6.0676   8.4501   3.6960   7.8256   5.1620   9.1071   5.2943   26.477   8.5622   28.263   8.5995 -1.785648 12.13519 
1 1 1    6    9   47 o   23.196   5.7883   5.3090   3.4591   2.8808   4.8492   7.8245   4.9357   20.033   8.0109   26.360   8.3573 -6.327251 11.57665 
1 1 1    6    9   48 o   36.964   5.1072   15.449   3.6930   12.600   5.1447   18.478   5.3043   32.755   7.9273   41.173   6.4415 -8.417175 10.21442 
1 1 1    6    9   49 o   31.844   5.8483   12.155   3.7601   13.438   5.5055   11.034   5.1477   33.429   8.2695   30.258   8.2720 3.171316 11.69665 
1 1 1    6    9   50 o   29.206   6.5566   7.4248   4.4495   1.8736   5.2526   21.530   8.3727   18.696   7.9701   39.716   10.413 -21.01958 13.11318 
1 1 1    6    9   51 o   25.822   6.3904   7.6162   5.1368   15.078   6.6158  -3.7110   8.1511   33.400   9.4689   18.244   8.5842 15.15561 12.78077 
1 1 1    6    9   52 o   23.601   10.081   0.0000   0.0000  ?   ?    5.9108   8.4339  ?   ?    23.601   10.081      ?      ? 
1 1 1    6    9   53 o   18.693   6.2397  -1.5660   6.0911   0.2311   8.6326  -3.3476   8.5956   19.456   9.0720   17.929   8.5694 1.526632 12.47942 
1 1 1    6   10    0 o  155.162   1.7770  241.068   5.2864  241.322   6.6035  240.615   8.8216  155.296   2.1270  155.029   2.8473 0.000000 0.000000 
1 1 1    6   10    1 o   62.402   1.7562   40.978   2.0242   45.113   2.5072   33.237   3.4304   67.162   1.8665   57.643   2.9755 9.519337 3.512492 
1 1 1    6   10    2 o  120.009   1.2686  143.351   2.9767  140.863   3.8104  147.248   4.7683  118.681   1.6053  121.338   1.9649 -2.657204 2.537287 
1 1 1    6   10    3 o  251.392   1.5870  632.074   7.9791  633.613   11.313  630.550   11.255  251.696   2.2474  251.087   2.2413 0.6091003 3.174019 
1 1 1    6   10    4 o  204.631   1.3837  418.753   5.6620  420.694   8.0862  416.886   7.9305  205.096   1.9713  204.166   1.9422 0.9300079 2.767340 
1 1 1    6   10    5 o  348.390   2.1445  1210.71   13.391  1221.71   25.446  1206.49   15.748  349.461   3.6408  347.319   2.2670 2.142151 4.288923 
1 1 1    6   10    6 o  295.917   1.8369  879.493   9.4319  868.485   18.753  883.220   10.913  294.658   3.1821  297.176   1.8360 -2.517731 3.673806 
1 1 1    6   10    7 o  258.250   1.6690  669.246   7.4580  662.618   14.901  671.461   8.6146  257.384   2.8947  259.116   1.6623 -1.731506 3.338012 
1 1 1    6   10    8 o  417.358   2.2083  1743.06   17.762  1739.52   29.333  1745.12   22.319  417.008   3.5171  417.707   2.6716 -0.6987915 4.416659 
1 1 1    6   10    9 o  409.488   2.1517  1670.85   16.968  1700.58   28.204  1653.99   21.242  412.320   3.4202  406.657   2.6118 5.662292 4.303366 
1 1 1    6   10   10 o  626.607   4.3660   0.0000   0.0000  ?   ?   3928.20   54.715  ?   ?   626.607   4.3660      ?      ? 
1 1 1    6   10   11 o  333.697   2.0339  1113.74   13.572  1112.18   19.033  1115.35   19.359  333.460   2.8539  333.934   2.8986 -0.4738159 4.067746 
1 1 1    6   10   12 o  317.015   1.7095  1005.12   10.839  1001.91   15.297  1008.35   15.360  316.507   2.4165  317.523   2.4187 -1.016174 3.419042 
1 1 1    6   10   13 o  258.813   1.6114  669.349   8.2574  665.854   10.917  674.021   12.624  258.027   2.1155  259.600   2.4314 -1.572815 3.222845 
1 1 1    6   10   14 o  145.105   1.4342  208.800   3.9495  216.165   6.8076  205.063   4.8490  147.015   2.3153  143.195   1.6931 3.820389 2.868323 
1 1 1    6   10   15 o  289.696   1.7903  837.983   10.175  846.610   16.072  832.212   13.145  290.933   2.7622  288.459   2.2786 2.474335 3.580688 
1 1 1    6   10   16 o  224.961   1.4249  506.000   6.4069  509.942   9.2398  502.350   8.8916  225.804   2.0460  224.117   1.9837 1.686340 2.849745 
1 1 1    6   10   17 o  136.374   1.3503  186.090   3.6808  179.119   5.2138  193.015   5.1971  133.827   1.9480  138.922   1.8705 -5.094971 2.700638 
1 1 1    6   10   18 o  274.084   1.9988  751.696   10.267  752.212   12.503  750.627   17.992  274.241   2.2795  273.926   3.2840 0.3146667 3.997597 
1 1 1    6   10   19 o  123.815   1.5483  153.327   3.8254  153.317   5.2379  153.339   5.6001  123.811   2.1153  123.818   2.2614 -0.7507324E-02 3.096511 
1 1 1    6   10   20 o  183.387   1.5183  336.840   5.5152  333.001   8.3772  339.777   7.3272  182.460   2.2956  184.313   1.9877 -1.852692 3.036576 
1 1 1    6   10   21 o  289.446   1.8010  837.842   10.357  835.800   13.864  840.419   15.578  289.053   2.3982  289.839   2.6874 -0.7851563 3.601924 
1 1 1    6   10   22 o  258.465   1.7144  669.150   8.8162  677.013   11.915  659.636   13.106  260.151   2.2900  256.780   2.5520 3.370911 3.428818 
1 1 1    6   10   23 o   84.852   1.9493   71.883   3.2782   73.167   5.0023   70.916   4.3401   85.512   2.9249   84.192   2.5775 1.320038 3.898526 
1 1 1    6   10   24 f  188.005   1.6147  353.574   6.0644  354.336   8.7962  352.884   8.3723  188.197   2.3370  187.814   2.2289 0.3821869 3.229438 
1 1 1    6   10   25 o  120.777   1.6117  145.629   3.8528  148.125   5.9116  143.785   5.0798  121.671   2.4293  119.883   2.1186 1.787064 3.223410 
1 1 1    6   10   26 o   25.506   5.4696   6.2580   2.9282   7.9372   4.9609   5.3601   3.6275   27.897   8.2916   23.115   7.1356 4.781624 10.93927 
1 1 1    6   10   27 o   52.611   2.5858   27.711   2.7114   27.878   4.0106   27.571   3.6797   52.754   3.8013   52.469   3.5065 0.2845688 5.171601 
1 1 1    6   10   28 o  113.834   1.6852  129.620   3.7712  130.077   5.9086  129.305   4.8987  113.995   2.5916  113.674   2.1547 0.3211441 3.370352 
1 1 1    6   10   29 o  205.218   1.4890  421.520   6.1067  419.263   8.7991  423.617   8.4820  204.685   2.1494  205.751   2.0612 -1.066040 2.978045 
1 1 1    6   10   30 o   68.737   2.0846   47.273   2.8630   48.331   4.1597   46.321   3.9465   69.465   2.9941   68.009   2.9014 1.456177 4.169261 
1 1 1    6   10   31 o   69.390   2.1305   48.155   2.9511   49.516   4.3320   46.976   4.0311   70.300   3.0811   68.479   2.9433 1.820740 4.261024 
1 1 1    6   10   32 o  104.525   1.7797  109.671   3.7102  114.331   5.1320  104.567   5.3701  106.863   2.4012  102.187   2.6276 4.676697 3.559480 
1 1 1    6   10   33 o  135.139   1.6778  183.062   4.5184  185.277   6.1548  180.473   6.6543  136.035   2.2622  134.243   2.4785 1.791183 3.355634 
1 1 1    6   10   34 o   18.960   5.3864   1.7288   3.0696   1.9722   4.8432   1.5654   3.9685   19.921   7.9894   17.999   7.2264 1.922297 10.77273 
1 1 1    6   10   35 o  114.527   1.6847  131.354   3.8582  127.908   5.4176  134.900   5.4960  113.002   2.3971  116.051   2.3679 -3.049706 3.369460 
1 1 1    6   10   36 o   92.704   2.2332   87.593   3.9801   81.032   6.4712   91.586   5.0478   89.821   3.6023   95.588   2.6404 -5.766953 4.466371 
1 1 1    6   10   37 o   37.350   4.2523   14.110   3.1732   14.160   4.5960   14.064   4.3866   37.404   6.1438   37.296   5.8807 0.1072006 8.504667 
1 1 1    6   10   38 o   29.896   5.4608   8.8724   3.7057   2.4508   5.0959   16.080   5.3986   20.708   8.2348   39.085   7.1741 -18.37770 10.92154 
1 1 1    6   10   39 o   97.953   1.9992   96.182   3.9033   97.618   5.7813   94.978   5.2915   98.611   2.9313   97.295   2.7193 1.316223 3.998435 
1 1 1    6   10   40 o   92.264   2.2043   85.631   4.0634   88.688   5.6916   82.454   5.8029   93.957   3.0288   90.571   3.2035 3.386620 4.408665 
1 1 1    6   10   41 o   42.657   4.0743   18.452   3.4533   15.710   4.7206   21.609   5.0651   39.229   6.0168   46.086   5.4953 -6.856960 8.148660 
1 1 1    6   10   42 o   54.860   3.2907   30.327   3.5794   25.220   4.8423   36.480   5.3148   49.770   4.8647   59.949   4.4327 -10.17935 6.581349 
1 1 1    6   10   43 o   18.222   5.3133   1.1376   3.2320  -1.7180   5.1842   2.9532   4.1338   16.815   7.5138   19.628   7.5146 -2.812675 10.62668 
1 1 1    6   10   44 o   45.438   3.8992   21.364   3.4477   21.157   5.5324   21.495   4.4085   45.086   6.1354   45.791   4.8137 -0.7053146 7.798407 
1 1 1    6   10   45 o   22.577   5.4762   4.9855   3.2164   1.4981   4.8360   7.7518   4.3072   18.738   7.7991   26.417   7.6895 -7.679167 10.95241 
1 1 1    6   10   46 o   17.434   5.2504   0.7243   3.2007   1.0553   4.7975   0.4588   4.2968   18.114   7.6651   16.754   7.1772 1.360605 10.50081 
1 1 1    6   10   47 o   25.725   6.0346   7.4089   3.6235   7.0214   5.1400   7.7917   5.1090   25.208   8.5472   26.243   8.5213 -1.034296 12.06929 
1 1 1    6   10   48 o   45.093   4.4872   22.104   3.8763   28.342   5.7848   17.021   5.2221   51.437   5.6232   38.749   6.9943 12.68839 8.974428 
1 1 1    6   10   49 o   15.474   5.0536  -3.8965   3.8936   0.3782   5.0878  -9.9387   6.0488   17.489   7.6534   13.459   6.6014 4.030472 10.10710 
1 1 1    6   10   50 o   45.469   5.5967   22.601   4.6169   19.050   5.4554   31.565   8.6667   40.937   6.6632   50.001   8.9941 -9.063984 11.19342 
1 1 1    6   10   51 o   31.971   7.0350   12.667   5.2421   6.3807   6.6344   23.113   8.5526   23.497   9.3796   40.446   10.487 -16.94933 14.06992 
1 1 1    6   10   52 o   23.344   6.6321   1.5245   5.2975  -6.7727   6.7002   15.361   8.6524   15.153   7.3193   31.535   11.062 -16.38184 13.26429 
1 1 1    6   11    0 o   71.624   1.8641   52.474   2.5255   54.773   3.1529   48.358   4.2187   73.914   2.1368   69.334   3.0551 0.000000 0.000000 
1 1 1    6   11    1 o  509.750   2.9286  2598.35   29.839  2561.19   41.367  2638.66   43.081  505.956   4.0880  513.543   4.1945 -7.587616 5.857120 
1 1 1    6   11    2 o  315.749   1.9212  996.580   12.128  1026.10   17.402  968.696   16.912  320.293   2.7166  311.205   2.7173 9.088196 3.842308 
1 1 1    6   11    3 o  448.780   2.2560  2014.58   20.249  2007.39   28.529  2021.88   28.744  447.974   3.1843  449.586   3.1967 -1.612732 4.512006 
1 1 1    6   11    4 o  131.107   1.0654  172.329   2.7461  169.529   4.2804  174.288   3.5798  130.198   1.6438  132.015   1.3558 -1.816437 2.130823 
1 1 1    6   11    5 o  267.900   1.4526  720.737   7.4159  708.006   12.511  727.635   9.2081  266.064   2.3510  269.736   1.7069 -3.672546 2.905300 
1 1 1    6   11    6 o  155.005   1.2391   0.0000   0.0000  ?   ?   240.274   3.8415  ?   ?   155.005   1.2391      ?      ? 
1 1 1    6   11    7 o   28.997   3.8694   8.8200   1.3865   8.2480   4.1739   8.8909   1.4700   28.178   7.3358   29.815   2.4651 -1.637417 7.738869 
1 1 1    6   11    8 o  391.184   2.3880  1531.82   16.754  1528.12   31.715  1533.25   19.731  390.832   4.0573  391.536   2.5197 -0.7043762 4.776083 
1 1 1    6   11    9 o  421.778   2.5320  1803.81   19.579  1718.24   35.286  1841.87   23.534  414.425   4.2573  429.131   2.7421 -14.70621 5.063946 
1 1 1    6   11   10 o  616.109   3.7176  3791.83   43.128  3818.16   75.036  3778.84   52.703  617.634   6.0745  614.584   4.2877 3.049438 7.435282 
1 1 1    6   11   11 o  258.799   1.5654  671.554   8.0757  644.650   11.764  695.533   11.106  253.883   2.3168  263.715   2.1057 -9.832428 3.130715 
1 1 1    6   11   12 o  333.868   1.7781  1114.37   11.870  1094.32   16.555  1135.59   17.028  330.779   2.5024  336.958   2.5267 -6.178955 3.556190 
1 1 1    6   11   13 o   54.195   1.8774   29.335   2.0329   27.587   2.8210   31.222   2.9320   52.519   2.6857   55.872   2.6239 -3.352764 3.754714 
1 1 1    6   11   14 o  524.679   2.6299  2753.96   27.597  2746.11   38.990  2761.83   39.066  523.930   3.7209  525.428   3.7175 -1.497437 5.259803 
1 1 1    6   11   15 f  497.684   2.5115  2477.81   24.998  2485.14   35.520  2470.63   35.186  498.411   3.5633  496.956   3.5402 1.455353 5.022946 
1 1 1    6   11   16 o  282.235   1.7770  795.885   9.8433  801.132   15.515  792.350   12.735  283.007   2.7410  281.463   2.2622 1.544189 3.553990 
1 1 1    6   11   17 o  506.882   2.7543  2574.88   27.734  2609.04   37.260  2532.43   41.531  510.675   3.6481  503.089   4.1276 7.585541 5.508683 
1 1 1    6   11   18 o  297.516   1.6931  885.326   10.074  878.469   14.225  892.226   14.269  296.360   2.4000  298.672   2.3888 -2.311798 3.386191 
1 1 1    6   11   19 o  250.136   1.8239  625.134   9.1178  658.791   13.128  593.768   12.673  256.634   2.5577  243.639   2.6008 12.99506 3.647756 
1 1 1    6   11   20 o  447.925   2.6596  2007.62   23.821  2020.96   34.100  1994.91   33.290  449.375   3.7942  446.475   3.7281 2.899078 5.319234 
1 1 1    6   11   21 o  125.270   1.4756  156.871   3.6956  151.079   5.1599  162.971   5.2955  122.897   2.0993  127.643   2.0743 -4.746002 2.951238 
1 1 1    6   11   22 o  147.094   1.6706  215.910   4.7282  214.497   5.9174  218.404   7.8636  146.437   2.0204  147.750   2.6611 -1.312653 3.341223 
1 1 1    6   11   23 f  178.924   1.5296  319.873   5.3874  322.354   8.4139  318.149   7.0137  179.506   2.3436  178.342   1.9664 1.164078 3.059267 
1 1 1    6   11   24 o  146.301   1.4380  214.219   4.2055  209.186   5.9913  219.108   5.9045  144.605   2.0716  147.996   1.9948 -3.391769 2.875908 
1 1 1    6   11   25 o  113.881   1.6087  129.234   3.6239  133.224   5.5895  126.341   4.7599  115.387   2.4221  112.375   2.1179 3.012161 3.217432 
1 1 1    6   11   26 o   54.609   2.4588   29.818   2.6831   31.573   3.8730   28.198   3.7205   56.152   3.4486   53.065   3.5056 3.087124 4.917521 
1 1 1    6   11   27 o   96.166   1.9070   92.892   3.5237   91.396   5.8383   93.749   4.4193   95.542   3.0554   96.791   2.2829 -1.248535 3.814046 
1 1 1    6   11   28 o  225.552   1.5202  508.763   6.8511  516.364   9.9406  501.885   9.4554  227.153   2.1881  223.951   2.1110 3.201752 3.040434 
1 1 1    6   11   29 f  268.367   1.9237  721.052   10.325  716.228   14.560  725.933   14.645  267.464   2.7218  269.271   2.7193 -1.806335 3.847471 
1 1 1    6   11   30 o  151.822   1.4707  230.915   4.4594  225.755   6.4371  235.676   6.1836  150.186   2.1430  153.458   2.0148 -3.272079 2.941409 
1 1 1    6   11   31 o  151.217   1.9031  228.921   5.7500  227.274   7.9457  230.732   8.3317  150.651   2.6371  151.783   2.7446 -1.132874 3.806196 
1 1 1    6   11   32 o   97.412   1.7707   95.322   3.4361   90.783   5.0131   99.344   4.7189   95.211   2.6327   99.613   2.3686 -4.401947 3.541363 
1 1 1    6   11   33 o  160.510   1.6221  258.162   5.1870  260.218   7.0463  255.731   7.6636  161.218   2.1853  159.803   2.3978 1.415222 3.244272 
1 1 1    6   11   34 o   56.336   3.0704   32.666   3.3722   36.882   4.4998   27.266   5.0931   60.620   3.7115   52.052   4.8923 8.567600 6.140829 
1 1 1    6   11   35 o  121.892   1.8809  149.756   4.4434  145.361   7.1837  152.480   5.6551  120.401   2.9832  123.383   2.2917 -2.982109 3.761829 
1 1 1    6   11   36 o   70.705   2.6553   49.538   3.6440   53.083   6.0073   47.474   4.5835   72.642   4.1349   68.768   3.3326 3.873955 5.310671 
1 1 1    6   11   37 o   81.519   2.1853   66.498   3.5584   70.063   5.1917   63.340   4.8867   83.573   3.1061   79.465   3.0748 4.108047 4.370584 
1 1 1    6   11   38 o   75.377   2.4046   57.550   3.5961   50.915   5.1969   63.646   4.9813   71.147   3.6522   79.608   3.1287 -8.460602 4.809103 
1 1 1    6   11   39 o   24.938   5.4387   5.9315   3.2156   9.7619   4.6239   2.3440   4.4749   30.246   7.6377   19.631   7.7450 10.61588 10.87743 
1 1 1    6   11   40 o   25.782   5.5332   6.7133   3.1445   8.8877   4.6753   4.9171   4.2491   28.874   7.8787   22.689   7.7713 6.185432 11.06647 
1 1 1    6   11   41 o   93.435   2.0326   88.196   3.7764   82.272   5.5251   93.390   5.1733   90.445   3.0544   96.425   2.6826 -5.980896 4.065179 
1 1 1    6   11   42 o   24.410   5.1337   4.5246   3.3023  -1.6624   4.4617   12.021   4.9111   15.544   6.9575   33.276   7.5507 -17.73240 10.26744 
1 1 1    6   11   43 o   69.630   2.5310   49.734   3.4611   39.365   4.9270   59.834   4.8630   62.275   3.9558   76.984   3.1584 -14.70900 5.062061 
1 1 1    6   11   44 o   30.671   4.9475   9.2213   3.2946   17.712   5.1442   3.3165   4.2899   41.177   6.2464   20.166   7.6741 21.01153 9.894917 
1 1 1    6   11   45 o   25.278   5.8793   7.1455   3.5850   2.6924   6.5147   9.0799   4.2936   22.019   9.1013   28.537   7.4453 -6.517696 11.75868 
1 1 1    6   11   46 o   19.100   5.4737   2.0987   3.3400  -0.0593   5.0392   3.7895   4.4606   17.522   7.6425   20.679   7.8382 -3.157642 10.94739 
1 1 1    6   11   47 o   24.052   5.8367   5.8949   3.9062   10.094   5.0118  -0.6034   6.2345   29.420   8.2097   18.685   8.2988 10.73514 11.67345 
1 1 1    6   11   48 o   19.330   5.8223   1.7053   3.9222   2.1993   5.0975   0.9884   6.1406   19.222   8.0043   19.438   8.4575 -0.2164211 11.64463 
1 1 1    6   11   49 o   24.500   6.3075   6.3133   4.0796   3.5024   5.3420   10.247   6.3194   20.533   8.3259   28.466   9.4772 -7.933142 12.61501 
1 1 1    6   11   50 o   17.759   5.8817  -2.7709   4.9538  -2.6003   6.0447  -3.1197   8.6448   16.427   7.6332   19.090   8.9504 -2.663021 11.76336 
1 1 1    6   11   51 o   22.319   6.6912   4.6837   5.0891   5.3889   6.2470   3.2923   8.7750   22.357   9.0291   22.282   9.8774 0.7557678E-01 13.38232 
1 1 1    6   11   52 o   23.929   7.2169   6.1054   6.0898   3.6108   8.2335   9.1183   9.0486   21.915   9.6598   25.943   10.725 -4.027983 14.43381 
1 1 1    6   12    0 o   82.510   1.5914   67.698   2.6114   61.231   3.5194   75.620   3.8953   78.150   2.2559   86.870   2.2453 0.000000 0.000000 
1 1 1    6   12    1 o  419.660   2.3109  1760.68   19.151  1755.52   25.147  1767.80   29.551  418.938   3.0012  420.381   3.5148 -1.442841 4.621784 
1 1 1    6   12    2 o  200.560   1.3942  402.096   5.5864  398.412   7.7051  406.179   8.1112  199.593   1.9302  201.528   2.0124 -1.935211 2.788460 
1 1 1    6   12    3 o  200.209   1.2152  400.866   4.8658  401.198   6.8834  400.534   6.8791  200.292   1.7183  200.126   1.7187 0.1658936 2.430361 
1 1 1    6   12    4 o  732.858   3.6934  5375.88   52.482  5369.58   85.402  5379.70   66.526  732.449   5.8299  733.268   4.5362 -0.8185425 7.386806 
1 1 1    6   12    5 o  283.915   1.7599  812.447   9.3548  788.318   16.305  824.287   11.422  280.740   2.9039  287.089   1.9892 -6.349670 3.519896 
1 1 1    6   12    6 o  605.444   4.5373  3644.37   38.323  3704.48  102.183  3634.53   41.340  608.106   8.4017  602.781   3.4291 5.324890 9.074574 
1 1 1    6   12    7 o  451.853   3.4207  2066.97   22.194  2008.41   56.514  2077.65   24.133  447.933   6.3084  455.773   2.6474 -7.840057 6.841363 
1 1 1    6   12    8 f  609.593   3.5780  3675.43   38.693  3811.33   75.245  3626.58   45.114  617.079   6.0969  602.107   3.7464 14.97180 7.155935 
1 1 1    6   12    9 o  611.539   3.5717  3755.25   39.557  3711.16   73.505  3773.23   46.932  608.922   6.0357  614.157   3.8208 -5.234741 7.143401 
1 1 1    6   12   10 o  483.284   2.9253  2312.91   24.898  2386.67   48.919  2287.12   28.925  488.384   5.0083  478.184   3.0244 10.20029 5.850621 
1 1 1    6   12   11 o  420.558   2.1557  1769.07   18.132  1759.17   25.587  1779.07   25.697  419.375   3.0507  421.741   3.0465 -2.365814 4.311354 
1 1 1    6   12   12 o  176.263   1.3276  308.397   4.6203  296.983   6.0198  324.759   7.2075  172.325   1.7466  180.201   1.9998 -7.876312 2.655216 
1 1 1    6   12   13 o  174.877   1.2575  305.924   4.3967  297.696   6.2260  314.109   6.2097  172.531   1.8043  177.223   1.7519 -4.692749 2.514940 
1 1 1    6   12   14 o  378.488   1.9849  1432.69   15.023  1443.22   21.468  1422.59   21.029  379.850   2.8259  377.127   2.7880 2.723450 3.969712 
1 1 1    6   12   15 f  578.138   3.5065  3360.58   38.573  3395.99   47.826  3294.69   65.244  582.589   4.1046  573.687   5.6864 8.902405 7.013041 
1 1 1    6   12   16 o  403.382   2.1083  1627.46   17.007  1638.87   24.278  1616.47   23.830  404.769   2.9990  401.995   2.9640 2.774597 4.216516 
1 1 1    6   12   17 o  279.228   1.7877  781.432   9.8249  770.821   15.268  788.932   12.835  277.601   2.7500  280.854   2.2850 -3.253510 3.575492 
1 1 1    6   12   18 o  270.461   1.6042  731.202   8.6746  709.471   12.104  754.151   12.439  266.332   2.2723  274.591   2.2649 -8.258514 3.208319 
1 1 1    6   12   19 o  545.211   2.9512  2975.77   31.904  2979.93   42.445  2970.37   48.373  545.680   3.8891  544.742   4.4400 0.9383545 5.902433 
1 1 1    6   12   20 o  235.888   1.7739  552.393   8.3130  522.337   11.023  592.038   12.659  228.507   2.4119  243.269   2.6019 -14.76198 3.547830 
1 1 1    6   12   21 o  548.644   2.7647  3012.44   30.333  2972.54   42.484  3053.93   43.322  544.940   3.8980  552.347   3.9217 -7.407288 5.529388 
1 1 1    6   12   22 f   87.760   2.0986   77.131   3.6721   77.945   5.0154   76.190   5.3912   88.261   2.8412   87.258   3.0892 1.003517 4.197129 
1 1 1    6   12   23 o  160.725   1.3812  258.457   4.4378  256.563   6.3612  260.252   6.1941  160.150   1.9860  161.299   1.9201 -1.149170 2.762404 
1 1 1    6   12   24 o   29.486   4.2966   9.2303   2.5321   4.4609   3.5808   14.000   3.5809   21.599   7.1340   37.374   4.7907 -15.77481 8.593292 
1 1 1    6   12   25 o  205.071   1.5451  418.123   6.2353  435.170   9.8178  406.599   8.0722  208.544   2.3539  201.599   2.0021 6.945343 3.090150 
1 1 1    6   12   26 o  130.055   1.4863  169.251   3.8583  168.903   5.6341  169.558   5.2945  129.926   2.1682  130.182   2.0335 -0.2560120 2.972563 
1 1 1    6   12   27 o   50.666   2.6862   24.712   2.6571   18.643   3.4208   33.942   4.2189   43.128   3.9659   58.204   3.6242 -15.07658 5.372463 
1 1 1    6   12   28 o  135.653   1.4718  183.990   3.9818  186.114   5.8715  182.182   5.4181  136.374   2.1527  134.932   2.0077 1.441940 2.943651 
1 1 1    6   12   29 o   65.849   2.3557   43.420   3.0427   43.563   4.8000   43.324   3.9341   65.927   3.6404   65.771   2.9908 0.1563644 4.711378 
1 1 1    6   12   30 o   89.535   2.2550   79.046   3.8693   76.035   4.7840   84.742   6.5797   87.133   2.7452   91.938   3.5783 -4.805733 4.510082 
1 1 1    6   12   31 o  148.018   1.7004  219.378   5.0277  218.758   7.2865  219.941   6.9462  147.814   2.4648  148.222   2.3432 -0.4077148 3.400811 
1 1 1    6   12   32 f   29.287   4.8191   8.9804   2.7681   9.5789   4.0594   8.4602   3.7846   30.197   6.8736   28.377   6.7562 1.820610 9.638124 
1 1 1    6   12   33 o  121.300   2.1856  147.035   5.1612  145.514   6.5677  149.491   8.3459  120.516   2.7248  122.085   3.4181 -1.569572 4.371276 
1 1 1    6   12   34 o   79.292   2.1298   63.424   3.3562   57.053   4.8444   69.305   4.6542   75.425   3.2114   83.159   2.7983 -7.734161 4.259564 
1 1 1    6   12   35 o   44.645   3.4137   20.063   3.0433   20.398   4.4449   19.768   4.1754   44.987   4.9402   44.302   4.7124 0.6847000 6.827312 
1 1 1    6   12   36 o   27.901   5.3500   8.2965   3.0742   6.9562   4.6762   9.3167   4.0798   26.107   8.1102   29.695   6.9797 -3.587635 10.70006 
1 1 1    6   12   37 o  140.531   2.0746  196.525   5.3258  202.035   9.8443  194.245   6.3325  141.824   3.4706  139.239   2.2740 2.584778 4.149231 
1 1 1    6   12   38 o   15.557   4.9093  -1.7195   3.1165  -2.6313   4.5482  -0.9125   4.2790   15.139   6.8803   15.975   7.0046 -0.8367529 9.818520 
1 1 1    6   12   39 o  144.854   2.0841  210.300   5.7362  209.379   7.0759  212.065   9.7971  144.487   2.4486  145.220   3.3732 -0.7326813 4.168231 
1 1 1    6   12   40 o   33.420   5.2257   12.010   3.4824   14.816   4.7535   8.7584   5.1162   38.095   6.2389   28.744   8.3850 9.351021 10.45145 
1 1 1    6   12   41 o   68.778   2.5558   47.683   3.5065   48.189   5.1593   47.248   4.7802   69.097   3.7334   68.458   3.4913 0.6382980 5.111528 
1 1 1    6   12   42 o   50.074   3.6568   27.285   3.3580   20.963   5.6292   30.778   4.1840   45.019   6.2521   55.130   3.7946 -10.11124 7.313558 
1 1 1    6   12   43 o   85.014   2.1877   72.869   3.7150   75.169   5.4201   70.831   5.1019   86.265   3.1416   83.763   3.0454 2.501305 4.375373 
1 1 1    6   12   44 o   42.857   3.6106   18.976   3.0910   20.219   4.4086   17.775   4.3351   44.271   4.9791   41.443   5.2302 2.827587 7.221266 
1 1 1    6   12   45 o   31.141   5.0404   11.383   3.3171   4.9685   5.0376   16.293   4.4073   22.792   8.3955   39.490   5.5803 -16.69820 10.08087 
1 1 1    6   12   46 o   29.079   5.7110   9.6185   3.5634   6.5158   5.0686   12.651   5.0108   24.672   8.4845   33.485   7.6470 -8.812710 11.42208 
1 1 1    6   12   47 o   24.412   5.7226   5.9960   3.6169   10.781   5.1764   1.4306   5.0560   30.220   8.3098   18.603   7.8702 11.61773 11.44523 
1 1 1    6   12   48 o   35.046   5.9271   13.969   4.0095   11.293   5.0279   18.642   6.6452   30.780   8.0691   39.311   8.6842 -8.531752 11.85429 
1 1 1    6   12   49 o   51.839   4.4571   29.842   4.6145   31.531   6.5322   28.160   6.5196   53.459   6.1095   50.219   6.4912 3.239922 8.914127 
1 1 1    6   12   50 o   26.856   7.0009   9.7364   5.0337   11.044   6.3801   7.5801   8.1924   28.611   9.5226   25.102   10.265 3.508965 14.00181 
1 1 1    6   12   51 o   22.502   6.7373   4.2601   5.0573   1.9882   6.3069   8.3519   8.4641   19.514   8.5305   25.491   10.431 -5.976536 13.47463 
1 1 1    6   12   52 o   24.824   7.3582   8.1280   6.1251   8.0654   8.1409   8.2097   9.2986   24.692   10.188   24.955   10.620 -0.2629471 14.71647 
1 1 1    6   13    0 o  581.722   4.0590  3386.31   47.212  3372.93   66.487  3399.92   67.053  580.564   5.7273  582.880   5.7531 0.000000 0.000000 
1 1 1    6   13    1 o  409.900   2.2655  1678.54   18.323  1668.08   23.988  1693.20   28.389  408.377   2.9370  411.423   3.4501 -3.045746 4.530900 
1 1 1    6   13    2 o  424.800   2.4771  1801.22   21.003  1747.60   28.646  1863.55   30.887  417.981   3.4268  431.619   3.5780 -13.63834 4.954272 
1 1 1    6   13    3 o   45.635   1.6916   20.763   1.5389   21.605   2.2875   20.067   2.0801   46.477   2.4608   44.794   2.3218 1.683605 3.383282 
1 1 1    6   13    4 f  128.691   1.1004  164.895   2.7995  170.300   4.3297  161.011   3.6699  130.495   1.6589  126.887   1.4461 3.607681 2.200766 
1 1 1    6   13    5 o  467.017   2.4172  2181.03   21.920  2184.35   35.562  2179.00   27.837  467.287   3.8052  466.746   2.9821 0.5405579 4.834469 
1 1 1    6   13    6 o  920.139   5.2827  8509.12   88.244  8404.05  163.264  8552.48  104.884  915.846   8.9133  924.432   5.6729 -8.586121 10.56546 
1 1 1    6   13    7 o   93.635   1.5518   89.211   2.4676   84.795   5.0147   90.622   2.8345   92.076   2.7231   95.193   1.4888 -3.117165 3.103566 
1 1 1    6   13    8 o  373.939   2.5393  1396.73   18.616  1408.90   29.453  1388.64   24.024  375.282   3.9241  372.597   3.2239 2.685333 5.078557 
1 1 1    6   13    9 o  686.349   4.1400  4718.70   53.714  4702.66   92.479  4726.87   65.986  685.372   6.7466  687.325   4.8002 -1.953308 8.280018 
1 1 1    6   13   10 o  444.789   2.6499  1976.11   23.546  2038.38   34.306  1920.66   32.376  451.401   3.7999  438.177   3.6944 13.22400 5.299809 
1 1 1    6   13   11 o  553.456   3.2162  3064.78   35.600  3070.80   50.507  3058.84   50.188  553.995   4.5584  552.917   4.5385 1.078491 6.432476 
1 1 1    6   13   12 o  309.090   2.5260  955.600   15.614  963.828   22.262  947.635   21.905  310.399   3.5861  307.781   3.5585 2.617554 5.052028 
1 1 1    6   13   13 o  280.625   1.7627  789.132   9.7301  779.413   15.155  795.948   12.691  279.148   2.7145  282.103   2.2494 -2.955688 3.525383 
1 1 1    6   13   14 o  129.388   1.2375  167.317   3.1936  168.929   4.7032  165.938   4.3504  129.966   1.8094  128.811   1.6887 1.154770 2.474982 
1 1 1    6   13   15 f  314.926   1.7436  991.271   10.975  1010.10   15.874  974.026   15.190  317.789   2.4975  312.063   2.4337 5.725403 3.487210 
1 1 1    6   13   16 o  352.586   1.8944  1243.42   13.357  1246.80   19.047  1240.16   18.737  353.056   2.6974  352.116   2.6606 0.9399414 3.788792 
1 1 1    6   13   17 o  241.555   1.6159  583.339   7.7518  581.401   10.358  585.805   11.688  241.102   2.1480  242.008   2.4148 -0.9059448 3.231865 
1 1 1    6   13   18 o  150.047   1.8592  228.677   5.1588  216.006   9.1346  234.611   6.2512  146.938   3.1083  153.155   2.0408 -6.217316 3.718401 
1 1 1    6   13   19 o  326.345   1.9537  1066.73   12.619  1056.64   19.237  1074.35   16.720  324.978   2.9597  327.711   2.5510 -2.733337 3.907360 
1 1 1    6   13   20 o  285.551   1.6597  814.875   9.4699  833.296   13.749  798.248   13.062  288.616   2.3818  282.485   2.3121 6.131744 3.319450 
1 1 1    6   13   21 o  260.921   1.6970  680.007   8.7348  687.429   13.553  674.732   11.424  262.129   2.5851  259.713   2.1994 2.415833 3.394092 
1 1 1    6   13   22 f  329.318   1.9662  1086.27   12.871  1095.65   17.312  1074.67   19.245  330.920   2.6157  327.715   2.9362 3.205414 3.932329 
1 1 1    6   13   23 o  212.664   1.6389  448.474   6.7174  467.283   11.206  437.923   8.3926  216.100   2.5927  209.227   2.0056 6.872986 3.277889 
1 1 1    6   13   24 o   53.227   2.4763   28.382   2.6333   29.959   3.7330   26.820   3.7153   54.701   3.4122   51.753   3.5895 2.948097 4.952533 
1 1 1    6   13   25 o  224.111   1.5851  502.017   7.0175  505.855   10.825  499.234   9.2165  224.839   2.4073  223.382   2.0629 1.457062 3.170298 
1 1 1    6   13   26 o   45.125   2.8192   20.390   2.5428   20.842   3.6736   19.974   3.5233   45.604   4.0277   44.647   3.9458 0.9574585 5.638411 
1 1 1    6   13   27 o   91.525   1.6969   84.039   3.0942   81.325   4.5371   86.399   4.2307   90.137   2.5168   92.914   2.2767 -2.777649 3.393737 
1 1 1    6   13   28 f   90.696   2.0030   82.142   3.4677   83.107   5.8710   81.625   4.2975   91.087   3.2227   90.306   2.3794 0.7813416 4.005951 
1 1 1    6   13   29 o   56.612   2.4302   31.998   2.7418   33.503   4.0871   30.767   3.6972   57.814   3.5347   55.411   3.3362 2.403332 4.860445 
1 1 1    6   13   30 f   63.551   2.2502   40.826   2.8258   37.780   4.2442   43.251   3.7873   61.391   3.4567   65.710   2.8818 -4.319038 4.500372 
1 1 1    6   13   31 o  156.380   1.6602  244.523   5.1141  243.094   6.6689  246.562   7.9683  155.841   2.1396  156.919   2.5390 -1.077484 3.320334 
1 1 1    6   13   32 o   79.781   2.2064   63.595   3.4644   64.929   5.4304   62.679   4.4988   80.469   3.3743   79.093   2.8440 1.375389 4.412899 
1 1 1    6   13   33 o  170.814   1.6373  292.463   5.5668  295.168   7.5328  289.208   8.2631  171.697   2.1936  169.930   2.4313 1.766785 3.274662 
1 1 1    6   13   34 o   47.302   3.2002   22.423   3.0202   23.764   4.4646   21.291   4.1010   48.597   4.5936   46.007   4.4569 2.589577 6.400409 
1 1 1    6   13   35 o  106.997   1.8217  114.556   3.8821  116.731   5.7844  112.773   5.2366  107.910   2.6802  106.085   2.4681 1.825371 3.643485 
1 1 1    6   13   36 o   68.451   2.4352   47.052   3.3276   46.717   4.8463   47.350   4.5771   68.213   3.5524   68.690   3.3318 -0.4769821 4.870311 
1 1 1    6   13   37 o   47.503   3.7378   23.934   3.3797   17.568   5.1452   28.765   4.4823   41.575   6.1879   53.432   4.1945 -11.85699 7.475570 
1 1 1    6   13   38 o   74.543   2.4131   56.481   3.5558   48.246   5.1436   64.018   4.9212   69.245   3.7141   79.841   3.0819 -10.59587 4.826190 
1 1 1    6   13   39 o   74.723   2.7504   54.423   4.0186   48.100   5.0740   65.063   6.5820   69.121   3.6704   80.324   4.0971 -11.20308 5.500746 
1 1 1    6   13   40 o   58.730   3.2313   34.501   3.7374   32.740   4.8274   37.135   5.9047   56.928   4.2399   60.531   4.8774 -3.602165 6.462673 
1 1 1    6   13   41 f   83.847   2.3745   71.287   3.8785   69.089   6.1807   72.715   4.9813   82.691   3.7372   85.002   2.9301 -2.311058 4.748924 
1 1 1    6   13   42 o   63.760   2.6634   41.400   3.3769   38.026   4.9042   44.441   4.6566   61.224   4.0051   66.296   3.5120 -5.072063 5.326837 
1 1 1    6   13   43 o   36.593   4.6205   14.797   3.1917   9.0264   4.5509   20.383   4.4775   28.637   7.7551   44.550   5.0253 -15.91342 9.240966 
1 1 1    6   13   44 o   43.424   3.9208   19.551   3.3611   20.362   5.2276   18.980   4.3884   44.057   5.9327   42.791   5.1277 1.266937 7.841616 
1 1 1    6   13   45 o   27.407   5.5685   8.4396   3.2002   9.1488   4.8033   7.8734   4.2915   28.349   8.0781   26.464   7.6665 1.885065 11.13698 
1 1 1    6   13   46 o   37.276   5.5133   14.333   3.8419   21.647   6.7033   10.754   4.6884   43.790   7.9467   30.763   7.6442 13.02673 11.02655 
1 1 1    6   13   47 o   19.827   5.8239   2.2064   3.7635   1.1209   4.9027   3.7637   5.8723   18.033   7.6940   21.621   8.7448 -3.587673 11.64771 
1 1 1    6   13   48 o   20.569   6.4956  -1.6294   4.5272  -4.0671   5.1219   7.0771   9.6799   14.552   6.8346   26.587   11.048 -12.03543 12.99116 
1 1 1    6   13   49 o   25.257   6.4183   7.8200   4.2085   9.4404   5.6830   5.8523   6.2625   27.265   8.9873   23.248   9.1655 4.016535 12.83657 
1 1 1    6   13   50 o   18.106   5.9495  -2.4938   4.8700  -4.3824   5.9963   1.1662   8.3475   15.368   7.2762   20.845   9.4151 -5.477694 11.89910 
1 1 1    6   13   51 f   20.451   6.3919   2.3469   5.0126   2.7986   6.2318   1.5191   8.4365   20.009   8.6099   20.893   9.4496 -0.8845940 12.78377 
1 1 1    6   13   52 o   30.536   7.7313   15.565   6.1241   11.872   8.5493   19.458   8.7768   27.038   10.693   34.034   11.169 -6.996088 15.46253 
1 1 1    6   14    0 o  1058.74   8.8474 11273.46  177.749 11114.49  302.532 11357.26  219.661  1052.63   14.376  1064.86   10.316 0.000000 0.000000 
1 1 1    6   14    1 o  343.086   2.8940  1177.32   19.858  1177.32   19.858  ?   ?   343.086   2.8940  ?   ?       ?      ? 
1 1 1    6   14    2 o  745.810   4.1939  5563.54   62.527  5459.81   86.794  5675.46   90.154  738.593   5.8756  753.026   5.9861 -14.43304 8.387885 
1 1 1    6   14    3 o  401.083   2.2017  1603.90   17.434  1577.74   22.807  1640.68   27.043  397.168   2.8712  404.998   3.3386 -7.830475 4.403416 
1 1 1    6   14    4 o  200.288   1.4380  401.856   5.7452  390.917   8.3690  411.605   7.9010  197.705   2.1165  202.871   1.9473 -5.165604 2.876050 
1 1 1    6   14    5 o  528.551   2.8385  2785.67   29.597  2849.00   46.037  2741.06   38.641  533.639   4.3135  523.464   3.6909 10.17487 5.676998 
1 1 1    6   14    6 o  458.608   2.6996  2095.67   22.381  2123.37   41.978  2084.66   26.454  460.683   4.5561  456.534   2.8973 4.148560 5.399287 
1 1 1    6   14    7 o  638.881   3.8683  4087.00   46.723  4077.72   80.449  4091.73   57.394  638.256   6.3023  639.506   4.4874 -1.250061 7.736613 
1 1 1    6   14    8 o  443.048   2.9308  1967.71   25.536  1941.79   39.793  1985.86   33.297  440.544   4.5163  445.552   3.7366 -5.007843 5.861694 
1 1 1    6   14    9 o  408.127   3.4118  1665.46   22.164  1668.70   49.919  1664.66   24.736  408.301   6.1130  407.954   3.0317 0.3469849 6.823513 
1 1 1    6   14   10 o  174.775   1.6574  302.625   5.4721  314.222   9.5296  296.920   6.6839  177.246   2.6883  172.305   1.9395 4.940903 3.314900 
1 1 1    6   14   11 o  206.336   1.6546  425.480   6.8228  433.786   9.8825  417.915   9.4311  208.258   2.3727  204.414   2.3069 3.844330 3.309254 
1 1 1    6   14   12 o  375.503   3.3055  1410.51   24.824  1410.51   24.824  ?   ?   375.503   3.3055  ?   ?       ?      ? 
1 1 1    6   14   13 f  380.339   2.3658  1446.73   17.991  1463.07   25.792  1431.24   25.109  382.429   3.3721  378.249   3.3192 4.180084 4.731565 
1 1 1    6   14   14 o  510.763   2.9930  2610.35   30.575  2615.70   43.194  2604.98   43.284  511.288   4.2240  510.238   4.2416 1.049866 5.986091 
1 1 1    6   14   15 o  427.319   2.2138  1826.22   18.918  1800.66   26.507  1852.76   27.007  424.272   3.1238  430.366   3.1377 -6.094055 4.427584 
1 1 1    6   14   16 o  309.630   1.8415  961.571   11.335  933.148   16.844  985.095   15.324  305.432   2.7574  313.828   2.4415 -8.395874 3.682985 
1 1 1    6   14   17 o  527.329   2.8585  2782.73   29.892  2782.20   39.771  2783.42   45.319  527.296   3.7712  527.361   4.2967 -0.6542969E-01 5.716989 
1 1 1    6   14   18 o  399.078   2.1000  1592.34   16.751  1621.98   24.207  1565.11   23.203  402.636   3.0060  395.520   2.9332 7.116364 4.199998 
1 1 1    6   14   19 o  105.987   2.2479  109.393   4.0442  118.122   8.4869  106.829   4.6001  108.632   3.9063  103.342   2.2257 5.290009 4.495818 
1 1 1    6   14   20 o  320.704   1.9281  1028.62   12.227  1031.70   18.768  1026.34   16.117  321.109   2.9224  320.298   2.5159 0.8110657 3.856183 
1 1 1    6   14   21 o  202.633   2.4695  406.340   7.5537  403.948   8.2896  418.046   18.338  200.954   2.0626  204.312   4.4878 -3.358841 4.939080 
1 1 1    6   14   22 o   40.962   2.9941   16.757   2.4311   20.026   3.5481   13.865   3.3376   44.721   3.9670   37.204   4.4856 7.516972 5.988131 
1 1 1    6   14   23 o  173.125   1.3748  300.079   4.7538  294.637   6.8670  305.088   6.5876  171.615   2.0007  174.636   1.8861 -3.020981 2.749574 
1 1 1    6   14   24 o  125.315   1.5009  157.294   3.7223  155.868   5.6778  158.368   4.9293  124.811   2.2745  125.818   1.9589 -1.006363 3.001819 
1 1 1    6   14   25 o  167.415   1.3904  280.470   4.6543  274.958   6.6019  285.915   6.5627  165.779   1.9912  169.052   1.9410 -3.272797 2.780725 
1 1 1    6   14   26 o  160.485   1.4085  257.474   4.5121  261.266   6.6125  254.169   6.1722  161.588   2.0461  159.383   1.9363 2.204590 2.817050 
1 1 1    6   14   27 o  138.138   1.4402  191.211   3.9713  185.932   5.7502  196.025   5.4912  136.309   2.1092  139.966   1.9616 -3.657135 2.880430 
1 1 1    6   14   28 o  123.247   1.5936  150.977   3.8593  157.551   6.1093  146.611   4.9784  125.456   2.4348  121.039   2.0565 4.416847 3.187131 
1 1 1    6   14   29 o  178.303   1.7009  317.599   5.9777  322.292   9.3095  314.307   7.7975  179.405   2.5945  177.202   2.2002 2.203064 3.401829 
1 1 1    6   14   30 o   78.251   3.0455   61.715   3.9323   61.914   4.4498   61.006   8.4010   78.622   2.8299   77.879   5.3936 0.7434769 6.090925 
1 1 1    6   14   31 o   76.128   2.4405   58.297   3.7027   63.032   5.1883   53.381   5.2858   79.299   3.2714   72.957   3.6226 6.342453 4.881062 
1 1 1    6   14   32 o   24.087   5.1872   5.9093   2.7497   4.8321   3.9928   6.8810   3.7923   22.490   7.5332   25.684   7.1330 -3.193769 10.37443 
1 1 1    6   14   33 o  101.491   1.8945  103.079   3.8420  100.376   5.2989  106.075   5.5788  100.093   2.6470  102.890   2.7111 -2.797264 3.788991 
1 1 1    6   14   34 o   20.443   5.3143   3.1810   3.0336  -0.3698   4.9217   5.3566   3.8524   17.733   7.6413   23.153   7.3878 -5.419622 10.62869 
1 1 1    6   14   35 o   43.618   3.5043   19.132   3.0510   20.052   4.4900   18.344   4.1585   44.583   5.0356   42.653   4.8748 1.929832 7.008621 
1 1 1    6   14   36 o  124.544   1.7270  156.170   4.2742  147.586   6.3074  163.458   5.8122  121.347   2.5989  127.740   2.2750 -6.392525 3.453980 
1 1 1    6   14   37 o   83.189   2.1617   69.393   3.5935   71.700   5.2157   67.308   4.9580   84.500   3.0862   81.878   3.0277 2.622063 4.323353 
1 1 1    6   14   38 o  115.947   2.1360  136.663   4.8480  126.229   7.5133  144.106   6.3459  112.051   3.3526  119.843   2.6476 -7.792229 4.271954 
1 1 1    6   14   39 o   56.303   3.0020   32.204   3.3527   27.766   4.7747   36.520   4.7089   52.412   4.5550   60.193   3.9115 -7.781460 6.003931 
1 1 1    6   14   40 f   66.090   2.8981   44.236   3.7202   44.578   4.7392   43.686   6.0049   66.507   3.5629   65.673   4.5718 0.8336411 5.796185 
1 1 1    6   14   41 o   48.938   3.3513   24.339   3.2675   27.437   4.7369   21.527   4.5131   51.935   4.5605   45.940   4.9119 5.994183 6.702618 
1 1 1    6   14   42 o   56.505   2.8719   32.343   3.2369   33.576   4.7879   31.304   4.3928   57.472   4.1654   55.538   3.9548 1.934124 5.743756 
1 1 1    6   14   43 o   21.740   5.2752   4.1110   3.0245   0.6749   4.2690   7.5738   4.2856   17.149   7.2423   26.332   7.6719 -9.182964 10.55035 
1 1 1    6   14   44 o   62.651   2.8323   40.362   3.4939   38.610   5.3672   41.650   4.6027   61.334   4.3754   63.969   3.5976 -2.635170 5.664550 
1 1 1    6   14   45 o   61.604   2.8732   38.854   3.4860   39.627   5.4437   38.316   4.5386   61.988   4.3909   61.221   3.7068 0.7668419 5.746315 
1 1 1    6   14   46 o   29.127   5.6194   9.0115   3.8101   2.8216   5.1528   16.478   5.6594   20.197   8.1823   38.057   7.7046 -17.86015 11.23877 
1 1 1    6   14   47 o   37.176   5.4176   15.583   3.9588   12.093   5.2603   20.142   6.0119   31.828   8.2116   42.524   7.0689 -10.69536 10.83512 
1 1 1    6   14   48 o   21.454   6.0621   3.4805   4.1689   7.0619   5.8168  -0.3021   5.9780   24.765   9.0312   18.143   8.0890 6.621439 12.12414 
1 1 1    6   14   49 o   15.051   5.0652  -5.3093   4.2114  -2.9345   5.9625  -7.6736   5.9492   16.168   7.5393   13.933   6.7665 2.234859 10.13046 
1 1 1    6   14   50 o   23.294   6.9091   5.2720   5.1148   4.0757   6.1915   7.8427   9.0763   21.183   8.8213   25.405   10.636 -4.221296 13.81824 
1 1 1    6   14   51 o   18.121   5.9687  -3.7925   4.9241  -7.6951   6.0435   3.9154   8.4933   13.914   6.7749   22.328   9.8287 -8.414250 11.93743 
1 1 1    6   15    0 o  419.316   3.0181  1758.13   25.294  1724.51   35.147  1794.24   36.429  415.161   4.2339  423.472   4.3022 0.000000 0.000000 
1 1 1    6   15    1 o  601.694   3.6822  3605.53   41.289  3575.72   49.916  3670.14   73.476  597.845   4.1747  605.544   6.0670 -7.698486 7.364494 
1 1 1    6   15    2 o   81.924   1.1989   67.116   1.9641   65.630   2.7656   68.628   2.7900   81.010   1.7070   82.839   1.6840 -1.829285 2.397818 
1 1 1    6   15    3 o  269.377   1.4955  724.810   8.0501  704.750   11.109  746.993   11.682  265.457   2.0924  273.296   2.1372 -7.839508 2.990977 
1 1 1    6   15    4 o  350.679   1.8329  1229.80   12.854  1218.19   18.034  1241.79   18.326  348.997   2.5838  352.361   2.6004 -3.363953 3.665784 
1 1 1    6   15    5 o  476.176   2.4658  2273.06   22.893  2245.75   36.608  2290.59   29.338  473.806   3.8631  478.545   3.0653 -4.739532 4.931546 
1 1 1    6   15    6 o  273.143   1.5648  745.933   8.3209  747.167   13.408  745.160   10.612  273.323   2.4527  272.963   1.9438 0.3595276 3.129583 
1 1 1    6   15    7 o  416.420   2.6451  1731.66   20.813  1743.88   35.959  1725.51   25.523  417.497   4.3065  415.342   3.0726 2.155304 5.290249 
1 1 1    6   15    8 o  191.096   1.6791  366.210   6.1142  362.005   10.332  368.477   7.5849  190.246   2.7154  191.947   1.9758 -1.701874 3.358106 
1 1 1    6   15    9 o  267.547   2.5937  713.236   10.913  720.710   25.027  711.481   12.127  268.378   4.6627  266.717   2.2734 1.661346 5.187389 
1 1 1    6   15   10 o  118.042   2.8413   0.0000   0.0000  ?   ?   139.374   6.7078  ?   ?   118.042   2.8413      ?      ? 
1 1 1    6   15   11 o  266.089   2.3119  706.774   12.270  689.121   16.661  727.696   18.138  262.468   3.1739  269.709   3.3625 -7.240784 4.623860 
1 1 1    6   15   12 o  409.733   2.5028  1679.24   20.506  1693.41   29.320  1665.67   28.690  411.424   3.5633  408.042   3.5156 3.381958 5.005620 
1 1 1    6   15   13 o  344.618   2.2156  1187.87   15.269  1195.78   21.807  1180.26   21.386  345.743   3.1537  343.493   3.1130 2.249664 4.431266 
1 1 1    6   15   14 f  286.565   1.9832  821.197   11.361  827.933   16.354  814.915   15.793  287.699   2.8422  285.430   2.7665 2.268768 3.966363 
1 1 1    6   15   15 o  126.184   1.8668  159.307   4.6861  158.855   6.9920  159.676   6.3140  126.020   2.7742  126.348   2.4987 -0.3283005 3.733536 
1 1 1    6   15   16 o  166.883   1.4347  277.878   4.7713  286.147   7.0955  271.053   6.4463  169.142   2.0975  164.623   1.9579 4.519363 2.869306 
1 1 1    6   15   17 o  517.072   2.6157  2675.66   27.049  2670.63   38.318  2680.67   38.190  516.586   3.7087  517.558   3.6894 -0.9722290 5.231303 
1 1 1    6   15   18 o  288.770   1.6608  834.065   9.5895  838.345   13.733  829.991   13.397  289.491   2.3719  288.047   2.3254 1.444000 3.321652 
1 1 1    6   15   19 o  208.136   1.5113  434.216   6.2294  426.900   9.4570  439.824   8.2793  206.580   2.2890  209.693   1.9742 -3.113113 3.022677 
1 1 1    6   15   20 o  233.090   1.4834  543.625   6.9126  537.780   9.8888  549.211   9.6667  231.863   2.1325  234.317   2.0627 -2.453629 2.966860 
1 1 1    6   15   21 o  299.888   2.0643  898.846   11.820  896.245   14.663  903.673   19.972  299.300   2.4496  300.477   3.3234 -1.176086 4.128645 
1 1 1    6   15   22 o  377.987   2.2137  1426.44   16.494  1408.79   21.509  1451.63   25.697  375.186   2.8665  380.788   3.3741 -5.601929 4.427372 
1 1 1    6   15   23 o  103.436   1.4972  106.851   3.0894  109.574   4.5584  104.538   4.2015  104.651   2.1779  102.220   2.0551 2.430573 2.994446 
1 1 1    6   15   24 o  331.566   1.9744  1100.93   12.979  1095.81   19.673  1104.88   17.271  330.863   2.9730  332.269   2.5990 -1.405304 3.948864 
1 1 1    6   15   25 o  352.364   2.1185  1242.39   14.662  1247.09   23.039  1239.20   19.008  352.883   3.2644  351.846   2.7012 1.036804 4.237080 
1 1 1    6   15   26 o  193.689   1.4374  375.262   5.5591  377.612   8.1092  373.179   7.6356  194.257   2.0872  193.120   1.9769 1.137115 2.874847 
1 1 1    6   15   27 o  157.066   1.4173  246.800   4.4465  247.954   6.4626  245.762   6.1273  157.412   2.0528  156.719   1.9549 0.6923523 2.834674 
1 1 1    6   15   28 o  206.941   1.9268  425.558   7.7793  414.427   9.9002  443.522   12.577  203.461   2.4330  210.422   2.9885 -6.961136 3.853653 
1 1 1    6   15   29 f   96.160   1.9439   92.152   3.5650   94.115   6.0608   91.113   4.4082   96.917   3.1268   95.402   2.3103 1.515457 3.887727 
1 1 1    6   15   30 f  194.766   1.7067  379.974   6.6447  372.649   9.4938  387.007   9.3031  192.921   2.4606  196.611   2.3659 -3.690613 3.413443 
1 1 1    6   15   31 o  121.904   1.5822  148.955   3.8496  145.783   5.5911  151.814   5.3082  120.663   2.3168  123.145   2.1553 -2.481483 3.164318 
1 1 1    6   15   32 o  185.839   1.8423  345.060   6.5326  342.952   8.0924  349.005   11.069  185.075   2.1862  186.604   2.9658 -1.528992 3.684523 
1 1 1    6   15   33 o   58.928   2.7695   34.881   3.2543   34.889   4.4350   34.873   4.7900   58.945   3.7620   58.911   4.0655 0.3414917E-01 5.539046 
1 1 1    6   15   34 o  131.715   1.6354  173.633   4.3001  176.421   6.2987  171.199   5.8848  132.698   2.3733  130.732   2.2507 1.966110 3.270843 
1 1 1    6   15   35 o   59.337   2.6855   35.420   3.1817   34.421   4.5934   36.341   4.4113   58.523   3.9245   60.152   3.6668 -1.628841 5.370929 
1 1 1    6   15   36 o   92.398   2.1237   87.778   3.8179   74.347   5.8374   97.819   5.0471   86.023   3.3929   98.772   2.5549 -12.74876 4.247304 
1 1 1    6   15   37 o  130.971   1.7067  172.091   4.4585  170.285   6.5316  173.667   6.1010  130.314   2.5061  131.628   2.3175 -1.313995 3.413429 
1 1 1    6   15   38 o  108.690   1.9970  118.053   4.3288  111.550   5.8591  125.870   6.4236  105.416   2.7790  111.964   2.8686 -6.547890 3.993961 
1 1 1    6   15   39 o   90.100   2.1301   81.713   3.8264   79.784   5.6002   83.402   5.2403   89.081   3.1433   91.119   2.8755 -2.037468 4.260159 
1 1 1    6   15   40 o   36.842   4.8482   15.124   3.3733   9.5530   5.0346   19.663   4.5442   29.743   8.2026   43.940   5.1709 -14.19695 9.696450 
1 1 1    6   15   41 o   18.802   5.5372   1.0431   3.4353   0.1534   4.5455   2.2281   5.2461   17.241   7.3838   20.364   8.2536 -3.123714 11.07441 
1 1 1    6   15   42 f   45.399   3.5748   21.316   3.2192   18.948   4.6620   23.475   4.4506   42.879   5.4362   47.919   4.6438 -5.040668 7.149632 
1 1 1    6   15   43 o   34.819   4.6111   13.306   3.0840   20.027   4.4675   7.1874   4.2627   44.031   5.0732   25.607   7.7013 18.42342 9.222127 
1 1 1    6   15   44 o   34.815   4.8816   14.286   3.2591   7.9083   4.9607   19.130   4.3231   26.666   8.3672   42.965   5.0309 -16.29946 9.763216 
1 1 1    6   15   45 o   20.350   5.3943   1.9801   3.3743   7.4873   4.9634  -2.7523   4.6010   25.959   8.3961   14.740   6.7749 11.21969 10.78855 
1 1 1    6   15   46 o   33.269   5.6948   12.826   3.7232   12.108   4.9110   13.796   5.7094   32.356   7.6917   34.182   8.4001 -1.826664 11.38963 
1 1 1    6   15   47 o   32.436   6.5705   12.731   4.6216   17.724   6.9148   8.7002   6.2131   37.904   9.2010   26.969   9.3822 10.93551 13.14092 
1 1 1    6   15   48 o   25.371   6.9159   7.1404   4.8325   5.7492   6.0985   9.4881   7.9223   23.267   9.0773   27.475   10.437 -4.207767 13.83179 
1 1 1    6   15   49 o   20.988   6.6017   1.9856   5.0316   1.4471   5.8753   3.4670   9.7453   18.845   8.2358   23.131   10.320 -4.286133 13.20337 
1 1 1    6   15   50 o   27.128   6.9725   10.024   4.7700   10.221   5.7655   9.5968   8.4918   27.707   9.0523   26.548   10.607 1.158537 13.94494 
1 1 1    6   15   51 o   28.169   7.0754   11.777   5.2635   13.966   6.5087   7.6409   8.9481   31.589   9.5196   24.748   10.470 6.841393 14.15081 
1 1 1    6   16    0 f  263.948   2.0973  696.414   11.061  712.702   16.006  681.524   15.303  266.899   2.9993  260.997   2.9325 0.000000 0.000000 
1 1 1    6   16    1 o  1004.59   6.0026 10052.95  112.591  9951.80  136.293 10270.32  199.794  996.999   6.8352  1012.18   9.8695 -15.18292 12.00524 
1 1 1    6   16    2 o  381.453   1.9721  1454.15   15.037  1489.31   21.718  1421.78   20.839  385.877   2.8141  377.028   2.7636 8.849365 3.944192 
1 1 1    6   16    3 o  502.788   2.5160  2527.89   25.294  2565.16   36.280  2492.65   35.282  506.391   3.5823  499.185   3.5340 7.206146 5.032036 
1 1 1    6   16    4 o  215.130   1.3102  462.784   5.6367  466.919   8.0473  458.801   7.8977  216.074   1.8622  214.187   1.8437 1.886383 2.620441 
1 1 1    6   16    5 o   95.179   1.1522   90.720   2.1898   87.928   3.1583   93.304   3.0387   93.766   1.6842   96.591   1.5730 -2.824806 2.304491 
1 1 1    6   16    6 o  432.604   2.2697  1876.78   19.157  1849.97   30.561  1894.14   24.587  430.039   3.5533  435.170   2.8250 -5.130859 4.539457 
1 1 1    6   16    7 o  264.211   1.9089  703.635   9.6774  678.696   16.000  718.019   12.152  260.483   3.0713  267.939   2.2677 -7.456085 3.817748 
1 1 1    6   16    8 o  698.159   4.8632  4880.84   67.902  4848.47   95.396  4914.08   96.673  695.817   6.8550  700.502   6.9003 -4.684998 9.726481 
1 1 1    6   16    9 o  184.155   2.0295   0.0000   0.0000  ?   ?   339.177   7.4748  ?   ?   184.155   2.0295      ?      ? 
1 1 1    6   16   10 o  406.695   2.6172  1658.40   20.227  1643.05   34.400  1666.50   25.006  405.225   4.2445  408.165   3.0633 -2.940247 5.234433 
1 1 1    6   16   11 o  546.757   3.5733  2990.94   38.372  2997.42   60.276  2986.52   49.758  547.211   5.5076  546.303   4.5540 0.9083862 7.146502 
1 1 1    6   16   12 o  290.105   2.0761  839.789   11.413  848.273   19.619  835.449   14.032  291.196   3.3687  289.013   2.4276 2.183167 4.152271 
1 1 1    6   16   13 f  433.954   2.9294  1877.35   24.830  1916.09   39.827  1852.72   31.756  437.577   4.5508  430.332   3.6898 7.245026 5.858719 
1 1 1    6   16   14 o  409.838   2.7887  1683.94   22.528  1700.44   29.538  1661.00   34.831  412.263   3.5824  407.413   4.2747 4.850494 5.577302 
1 1 1    6   16   15 o  365.122   2.5655  1338.45   18.523  1365.66   24.566  1302.59   28.200  369.456   3.3247  360.788   3.9081 8.667206 5.130944 
1 1 1    6   16   16 o  465.316   2.7962  2166.64   26.017  2186.13   37.251  2148.07   36.353  467.356   3.9853  463.275   3.9234 4.080566 5.592451 
1 1 1    6   16   17 o  139.953   1.2896  195.796   3.6040  197.840   5.2591  193.987   4.9487  140.640   1.8697  139.266   1.7767 1.374695 2.579231 
1 1 1    6   16   18 o  128.900   1.4641  166.898   3.6433  163.489   5.9632  168.929   4.6021  127.840   2.3323  129.959   1.7706 -2.119469 2.928244 
1 1 1    6   16   19 o  272.820   1.6076  744.401   8.7662  749.420   12.643  739.754   12.165  273.704   2.3097  271.937   2.2367 1.767700 3.215212 
1 1 1    6   16   20 o   76.912   2.2373   58.207   3.0373   61.314   5.9757   57.125   3.5268   78.258   3.8180   75.565   2.3336 2.693375 4.474676 
1 1 1    6   16   21 o  372.420   2.1440  1389.70   15.877  1402.75   21.390  1373.69   23.694  374.387   2.8566  370.453   3.1979 3.934174 4.288005 
1 1 1    6   16   22 o   89.175   1.5576   79.594   2.7759   78.718   3.9917   80.414   3.8630   88.699   2.2501   89.651   2.1545 -0.9522018 3.115254 
1 1 1    6   16   23 o  107.289   1.9827  114.725   3.8180  114.115   4.4920  116.314   7.2468  106.798   2.1030  107.781   3.3618 -0.9825897 3.965431 
1 1 1    6   16   24 o   70.660   1.9309   50.111   2.7011   48.994   4.0988   50.969   3.5912   69.957   2.9295   71.364   2.5161 -1.406754 3.861727 
1 1 1    6   16   25 o  113.596   1.4584  129.127   3.3101  129.058   4.7879  129.190   4.5814  113.565   2.1080  113.627   2.0160 -0.6153107E-01 2.916821 
1 1 1    6   16   26 o   73.272   1.8194   53.308   2.6545   58.602   3.9885   49.098   3.5566   76.511   2.6065   70.034   2.5392 6.476166 3.638850 
1 1 1    6   16   27 o  108.521   2.0775  118.604   4.3386  120.414   5.4616  115.508   7.1430  109.673   2.4899  107.370   3.3263 2.303574 4.155036 
1 1 1    6   16   28 o  164.994   1.4382  272.385   4.7400  273.834   6.8827  271.079   6.5375  165.408   2.0805  164.580   1.9861 0.8278046 2.876324 
1 1 1    6   16   29 o   72.506   1.9994   52.701   2.8893   52.094   4.2544   53.220   3.9363   72.113   2.9498   72.899   2.6999 -0.7853928 3.998844 
1 1 1    6   16   30 o  102.686   1.9499  105.770   3.8069  105.149   6.4721  106.099   4.7074  102.428   3.1593  102.944   2.2864 -0.5161362 3.899874 
1 1 1    6   16   31 o   75.024   2.0254   56.387   3.0357   56.717   4.4028   56.089   4.1914   75.229   2.9263   74.818   2.8010 0.4106216 4.050791 
1 1 1    6   16   32 o  107.929   1.9002  116.968   4.0157  117.973   5.1878  115.465   6.3427  108.531   2.3900  107.327   2.9548 1.203575 3.800430 
1 1 1    6   16   33 o  109.884   1.8671  120.741   4.0861  118.203   5.5058  123.852   6.0965  108.612   2.5346  111.157   2.7423 -2.545731 3.734216 
1 1 1    6   16   34 o   19.983   5.2859   2.8350   2.9619   0.6282   4.3449   4.7507   4.0483   17.602   7.3636   22.363   7.5854 -4.760519 10.57170 
1 1 1    6   16   35 o   28.913   4.9215   8.9855   3.1754   2.6738   4.7534   14.072   4.2672   20.513   8.0117   37.313   5.7180 -16.79980 9.842909 
1 1 1    6   16   36 o   26.603   5.5354   7.4421   3.1395   6.6705   4.7816   8.0268   4.1624   25.677   8.2345   27.529   7.3996 -1.852394 11.07073 
1 1 1    6   16   37 o   92.121   2.3107   85.559   4.2319   82.550   6.2743   88.071   5.7320   90.602   3.4625   93.640   3.0607 -3.037865 4.621346 
1 1 1    6   16   38 o   67.251   2.5461   45.528   3.4200   45.517   4.9658   45.538   4.7171   67.232   3.6930   67.271   3.5061 -0.3861237E-01 5.092235 
1 1 1    6   16   39 o   78.672   3.0774   62.463   4.2894   62.856   8.2830   62.320   5.0141   78.638   5.2665   78.706   3.1853 -0.6802368E-01 6.154848 
1 1 1    6   16   40 o   34.803   4.7670   12.887   3.1926   13.867   4.6678   12.026   4.3763   36.075   6.7201   33.531   6.7629 2.543823 9.534018 
1 1 1    6   16   41 o   31.918   5.3399   10.878   3.3223   9.5547   4.3179   12.798   5.2016   29.623   7.3207   34.214   7.7759 -4.591650 10.67978 
1 1 1    6   16   42 o   18.013   5.0821   0.6735   3.0341   4.6486   4.3889  -2.9651   4.1991   22.067   7.8646   13.960   6.4387 8.106990 10.16411 
1 1 1    6   16   43 o   61.767   2.8335   38.494   3.4762   43.757   5.3047   34.533   4.6019   65.402   4.0555   58.132   3.9582 7.270416 5.666907 
1 1 1    6   16   44 o   34.162   5.0525   12.966   3.3261   13.542   4.9885   12.505   4.4629   34.735   7.4006   33.589   6.8805 1.145462 10.10497 
1 1 1    6   16   45 o   30.867   5.9539   10.749   3.8623   7.5720   5.2007   14.655   5.7673   26.034   8.5975   35.700   8.2388 -9.666073 11.90780 
1 1 1    6   16   46 o   15.725   5.0671  -2.8151   3.7003   0.6058   4.8793  -7.4458   5.6769   17.539   7.5835   13.911   6.7224 3.627562 10.13412 
1 1 1    6   16   47 o   17.880   5.6259  -1.7141   4.2478   2.9802   6.0892  -6.1643   5.9287   20.940   8.7359   14.820   7.0913 6.120319 11.25175 
1 1 1    6   16   48 o   19.193   5.9432   1.1078   4.3660  -0.0135   6.0233   2.3490   6.3375   18.157   8.1066   20.229   8.6930 -2.071754 11.88632 
1 1 1    6   16   49 o   21.294   6.0099  -3.4626   4.8804   13.265   7.5711 -15.3549   6.3837   30.471   10.373   12.117   6.0717 18.35377 12.01973 
1 1 1    6   16   50 o   22.502   6.7023   4.6294   4.9084   2.9704   6.0527   7.8159   8.3887   20.008   8.5432   24.996   10.329 -4.987745 13.40458 
1 1 1    6   16   51 o   25.357   7.1538   8.6743   5.1437   6.8450   6.2198   12.632   9.1491   23.007   9.1139   27.707   11.029 -4.700075 14.30752 
1 1 1    6   17    0 o  225.145   1.9078  506.806   8.5822  516.728   12.408  497.705   11.883  227.256   2.7308  223.035   2.6649 0.000000 0.000000 
1 1 1    6   17    1 o  336.489   1.9461  1132.50   12.931  1132.57   16.986  1132.41   19.940  336.507   2.5239  336.472   2.9630 0.3500366E-01 3.892292 
1 1 1    6   17    2 o  332.327   1.7660  1104.59   11.738  1102.24   16.571  1106.97   16.629  331.971   2.4958  332.683   2.4992 -0.7118530 3.532023 
1 1 1    6   17    3 o  372.349   1.9387  1386.73   14.437  1388.59   20.436  1384.88   20.399  372.599   2.7424  372.100   2.7411 0.4984436 3.877385 
1 1 1    6   17    4 o  266.824   1.5095  711.943   8.0547  703.961   11.304  720.176   11.480  265.305   2.1304  268.343   2.1391 -3.037994 3.018986 
1 1 1    6   17    5 o  230.224   1.3712  530.058   6.3134  525.864   8.8865  534.333   8.9712  229.304   1.9377  231.143   1.9406 -1.839066 2.742383 
1 1 1    6   17    6 o  426.278   2.5307  1817.94   21.568  1821.25   30.117  1814.46   30.903  426.678   3.5292  425.878   3.6281 0.8004761 5.061466 
1 1 1    6   17    7 o  207.547   1.7445  429.337   6.8730  435.596   11.785  426.112   8.4609  208.682   2.8237  206.411   2.0495 2.271729 3.489076 
1 1 1    6   17    8 o  473.541   3.8580  2272.32   29.648  2197.26   64.477  2292.45   33.387  468.383   6.8829  478.699   3.4873 -10.31570 7.715903 
1 1 1    6   17    9 o  334.752   2.2699  1122.59   14.434  1115.80   24.588  1126.16   17.829  333.961   3.6812  335.543   2.6567 -1.581940 4.539807 
1 1 1    6   17   10 o  229.066   1.8571  523.325   8.0540  529.502   13.876  520.186   9.8905  230.074   3.0156  228.058   2.1684 2.016388 3.714238 
1 1 1    6   17   11 o   77.896   2.4478   59.613   3.5921   63.912   6.3352   57.576   4.3608   79.924   3.9633   75.868   2.8739 4.055649 4.895607 
1 1 1    6   17   12 o  515.935   3.2087  2674.50   31.464  2629.33   53.384  2698.54   38.949  512.524   5.2079  519.345   3.7498 -6.820984 6.417405 
1 1 1    6   17   13 f  473.845   3.1461  2248.72   29.257  2238.45   45.993  2255.70   37.918  472.900   4.8629  474.791   3.9931 -1.891602 6.292244 
1 1 1    6   17   14 o  343.590   2.2290  1181.07   15.317  1183.84   21.778  1178.37   21.546  343.986   3.1656  343.193   3.1391 0.7932434 4.458094 
1 1 1    6   17   15 o  301.212   2.0543  907.713   12.375  899.858   17.472  915.620   17.531  299.905   2.9130  302.521   2.8975 -2.616028 4.108627 
1 1 1    6   17   16 o  426.612   2.6107  1820.85   22.268  1847.04   31.970  1796.17   31.034  429.587   3.7211  423.636   3.6629 5.951050 5.221379 
1 1 1    6   17   17 o  301.847   2.3096  907.227   13.538  930.481   22.084  893.227   17.135  304.906   3.6214  298.788   2.8674 6.117981 4.619153 
1 1 1    6   17   18 o  302.965   1.8363  917.045   10.988  926.307   16.967  910.354   14.421  304.270   2.7882  301.660   2.3903 2.609802 3.672539 
1 1 1    6   17   19 o  252.834   1.5392  639.492   7.7797  639.312   11.166  639.662   10.846  252.798   2.2084  252.870   2.1445 -0.7176208E-01 3.078315 
1 1 1    6   17   20 o  229.934   1.8251  530.220   8.3391  540.235   11.234  517.931   12.445  232.366   2.4174  227.502   2.7351 4.864594 3.650285 
1 1 1    6   17   21 o  250.886   1.7298  631.072   8.4529  624.367   13.561  635.333   10.810  249.776   2.7146  251.997   2.1449 -2.220856 3.459681 
1 1 1    6   17   22 o  241.355   1.7086  583.294   8.0266  581.182   12.923  584.619   10.241  240.981   2.6814  241.729   2.1183 -0.7478027 3.417234 
1 1 1    6   17   23 o  115.413   1.3849  133.211   3.1909  134.158   4.6625  132.376   4.3763  115.798   2.0132  115.029   1.9023 0.7683563 2.769768 
1 1 1    6   17   24 o  234.299   1.6041  550.176   7.4648  542.396   11.195  556.404   10.017  232.795   2.4044  235.804   2.1240 -3.009033 3.208199 
1 1 1    6   17   25 o  147.080   1.8389  218.447   4.9362  221.254   5.9010  211.904   9.0085  148.700   1.9842  145.460   3.0966 3.240234 3.677727 
1 1 1    6   17   26 o  118.886   1.5080  141.507   3.5826  143.144   4.9848  139.758   5.1526  119.599   2.0840  118.172   2.1801 1.426888 3.015929 
1 1 1    6   17   27 o  220.431   1.6174  486.278   7.0391  487.124   10.864  485.665   9.2414  220.578   2.4625  220.283   2.0976 0.2947083 3.234824 
1 1 1    6   17   28 o  116.297   1.5068  135.746   3.4928  129.856   5.0856  141.006   4.8054  113.897   2.2325  118.697   2.0242 -4.799828 3.013599 
1 1 1    6   17   29 o  109.304   1.7557  118.947   3.8244  127.641   5.7107  111.876   5.1497  112.902   2.5290  105.705   2.4359 7.196983 3.511348 
1 1 1    6   17   30 o   97.744   1.7263   95.583   3.3708   97.534   4.9068   93.840   4.6386   98.685   2.4861   96.803   2.3959 1.881821 3.452687 
1 1 1    6   17   31 o  155.603   1.4990  242.303   4.6590  244.409   6.7768  240.415   6.4156  156.240   2.1687  154.966   2.0700 1.273300 2.998039 
1 1 1    6   17   32 o   44.709   3.2756   20.059   2.9248   21.270   4.2754   18.994   4.0099   45.973   4.6499   43.445   4.6149 2.527309 6.551243 
1 1 1    6   17   33 o   74.271   2.7526   55.078   3.8493   54.369   4.6940   56.534   6.7260   73.609   3.1885   74.934   4.4879 -1.325706 5.505245 
1 1 1    6   17   34 o   50.793   3.0032   26.016   3.0421   24.038   4.3359   27.934   4.2692   48.873   4.4359   52.713   4.0495 -3.840218 6.006307 
1 1 1    6   17   35 o   46.916   4.3005   24.212   3.6333   16.427   5.6324   29.762   4.7550   39.488   7.4051   54.344   4.3749 -14.85650 8.600914 
1 1 1    6   17   36 o   63.614   2.7914   40.881   3.5285   42.122   4.7710   39.384   5.2422   64.710   3.6864   62.518   4.1926 2.192314 5.582807 
1 1 1    6   17   37 o   47.577   3.6127   22.937   3.4288   23.067   4.6926   22.787   5.0223   47.745   4.9142   47.409   5.2968 0.3361969 7.225358 
1 1 1    6   17   38 o   42.196   4.3816   19.419   3.3913   14.157   5.2308   23.235   4.4544   36.468   7.4295   47.924   4.6473 -11.45620 8.763265 
1 1 1    6   17   39 o   72.033   2.4554   52.280   3.5363   53.206   5.0790   51.410   4.9267   72.647   3.4957   71.418   3.4492 1.229080 4.910888 
1 1 1    6   17   40 f   58.513   2.7814   34.949   3.2247   29.829   4.5932   39.925   4.5284   54.194   4.2377   62.832   3.6036 -8.637878 5.562734 
1 1 1    6   17   41 o   58.770   2.8215   35.100   3.3141   34.763   4.7627   35.417   4.6145   58.477   4.0723   59.062   3.9064 -0.5855675 5.643027 
1 1 1    6   17   42 o   98.737   2.1493   98.760   4.1794   99.705   5.4704   97.434   6.4774   99.403   2.7516   98.071   3.3024 1.332062 4.298539 
1 1 1    6   17   43 o   23.366   5.7553   5.5765   3.2988   5.8678   4.8679   5.3291   4.4860   23.857   8.3041   22.875   7.9708 0.9823437 11.51054 
1 1 1    6   17   44 o   27.645   5.6956   8.6058   3.4887   11.588   4.8970   5.5320   4.9713   31.965   7.7328   23.324   8.3644 8.641600 11.39118 
1 1 1    6   17   45 o   34.519   6.2309   10.843   4.2322   5.7091   4.9478   24.842   8.1699   23.299   8.3457   45.738   9.2545 -22.43909 12.46181 
1 1 1    6   17   46 o   15.199   5.0734  -5.7596   4.1476  -9.8241   5.9155  -1.8297   5.8168   13.352   6.5424   17.045   7.7559 -3.693025 10.14679 
1 1 1    6   17   47 o   18.839   5.7876   1.0198   4.0392   0.3362   5.4600   1.8461   6.0031   17.921   7.8847   19.757   8.4744 -1.836351 11.57517 
1 1 1    6   17   48 o   26.206   7.2954   8.5885   5.3807   8.7100   9.8147   8.5363   6.4336   26.533   11.081   25.878   9.4920 0.6543789 14.59089 
1 1 1    6   17   49 o   24.981   6.5509   7.9637   4.3764   8.5288   6.0106   7.3261   6.3845   25.636   9.1969   24.326   9.3314 1.310055 13.10182 
1 1 1    6   17   50 o   18.326   6.1422  -2.2695   4.8795  -2.3359   5.4513  -2.0018   10.945   15.601   7.2491   21.052   9.9174 -5.450871 12.28436 
1 1 1    6   18    0 o   13.551   6.2937  -0.9196   3.3237  -1.9508   3.7654   2.7183   7.0722   9.6104   6.5710   17.492   10.736 0.000000 0.000000 
1 1 1    6   18    1 o   94.327   1.2982   88.944   2.4475   84.548   3.4244   93.534   3.4994   91.945   1.8622   96.708   1.8093 -4.763237 2.596399 
1 1 1    6   18    2 o  270.733   1.7733  732.550   9.5789  725.321   13.069  740.941   14.080  269.293   2.4266  272.173   2.5866 -2.880798 3.546695 
1 1 1    6   18    3 o  261.938   1.4942  685.864   7.8249  673.288   10.894  699.265   11.246  259.460   2.0994  264.417   2.1266 -4.957336 2.988303 
1 1 1    6   18    4 o  130.697   1.1620  170.864   3.0367  167.952   4.3096  173.737   4.2796  129.590   1.6628  131.804   1.6235 -2.213333 2.323903 
1 1 1    6   18    5 o  412.974   2.1223  1703.97   17.513  1660.85   24.158  1751.73   25.425  407.476   2.9644  418.473   3.0379 -10.99661 4.244545 
1 1 1    6   18    6 o   74.341   1.6798   53.366   2.4048   48.732   2.9673   62.234   4.1048   69.803   2.1255   78.880   2.6019 -9.077103 3.359700 
1 1 1    6   18    7 o  293.047   2.0606  862.278   11.539  847.864   19.353  870.230   14.374  291.128   3.3238  294.968   2.4365 -3.840057 4.121189 
1 1 1    6   18    8 o  221.017   2.5506  483.707   9.8737  499.036   19.564  478.469   11.437  223.320   4.3802  218.714   2.6146 4.605530 5.101253 
1 1 1    6   18    9 o   66.827   2.7887   48.463   3.4183   32.643   5.4692   58.604   4.3789   57.112   4.7881   76.543   2.8604 -19.43066 5.577469 
1 1 1    6   18   10 o  443.015   2.9835  1971.31   26.162  1908.89   39.624  2019.56   34.834  436.752   4.5362  449.277   3.8767 -12.52533 5.967042 
1 1 1    6   18   11 f  280.611   2.0493  783.811   10.874  799.487   18.816  775.950   13.325  282.693   3.3281  278.529   2.3920 4.164154 4.098506 
1 1 1    6   18   12 o  128.300   1.9809  166.356   4.9831  155.402   7.7158  174.193   6.5267  124.634   3.0954  131.965   2.4729 -7.330330 3.961893 
1 1 1    6   18   13 o  358.557   2.4016  1290.53   16.368  1273.05   27.789  1299.81   20.254  356.658   3.8958  360.456   2.8095 -3.798035 4.803180 
1 1 1    6   18   14 o   76.750   2.5774   57.256   3.8077   65.072   6.4796   53.133   4.7060   80.629   4.0182   72.870   3.2291 7.758713 5.154857 
1 1 1    6   18   15 o   69.173   2.8416   49.168   3.8253   38.073   5.6045   58.845   5.2342   61.663   4.5444   76.682   3.4129 -15.01906 5.683258 
1 1 1    6   18   16 o  296.020   2.2642  876.801   13.111  877.244   20.841  876.510   16.866  296.061   3.5198  295.979   2.8493 0.8200073E-01 4.528461 
1 1 1    6   18   17 o  266.423   2.2033  711.650   11.415  704.475   18.392  716.145   14.559  265.307   3.4663  267.539   2.7209 -2.231842 4.406611 
1 1 1    6   18   18 o  381.427   2.4039  1455.03   18.325  1484.86   26.525  1427.80   25.346  385.160   3.4433  377.695   3.3553 7.464325 4.807763 
1 1 1    6   18   19 o  121.158   1.3414  146.948   3.2471  154.319   4.5877  139.548   4.5964  124.206   1.8468  118.109   1.9458 6.096085 2.682729 
1 1 1    6   18   20 o   33.368   4.5408   12.336   2.4557   9.7226   5.1322   13.112   2.7967   30.554   8.2182   36.182   3.8647 -5.628447 9.081567 
1 1 1    6   18   21 o   99.383   1.4161   98.455   2.8031  102.582   4.1913   95.115   3.7705  101.259   2.0696   97.507   1.9335 3.751938 2.832218 
1 1 1    6   18   22 o  129.377   1.9485  168.893   4.2347  165.035   8.8031  170.054   4.8303  128.375   3.4287  130.378   1.8524 -2.002716 3.897071 
1 1 1    6   18   23 o  175.108   1.7878  314.541   5.7378  287.481   10.229  326.965   6.9310  169.442   3.0183  180.774   1.9170 -11.33206 3.575653 
1 1 1    6   18   24 o  156.463   1.5884  243.889   4.8406  240.218   6.1575  249.830   7.8322  154.942   1.9870  157.984   2.4788 -3.042557 3.176894 
1 1 1    6   18   25 o  164.779   1.4532  271.924   4.7840  277.466   6.6582  266.009   6.8784  166.519   1.9992  163.039   2.1095 3.480148 2.906320 
1 1 1    6   18   26 o   66.512   1.9484   44.345   2.5885   41.867   3.6671   46.805   3.6543   64.655   2.8359   68.368   2.6725 -3.712875 3.896759 
1 1 1    6   18   27 o  118.828   1.5507  141.031   3.6760  137.254   4.9974  145.482   5.4263  117.102   2.1338  120.554   2.2505 -3.452698 3.101300 
1 1 1    6   18   28 o   50.322   2.6399   25.309   2.6457   26.291   3.9569   24.514   3.5579   51.197   3.8644   49.447   3.5977 1.750229 5.279868 
1 1 1    6   18   29 o   97.412   1.6694   95.058   3.2481   94.109   4.7037   95.923   4.4908   96.944   2.4260   97.880   2.2940 -0.9366608 3.338884 
1 1 1    6   18   30 o   99.854   1.7153   99.978   3.4203   97.235   4.9333  102.518   4.7463   98.529   2.5035  101.180   2.3455 -2.651077 3.430543 
1 1 1    6   18   31 o   74.324   2.5088   55.590   3.5573   54.912   5.9927   55.960   4.4204   73.934   4.0528   74.715   2.9582 -0.7814102 5.017546 
1 1 1    6   18   32 o   49.017   3.1243   24.196   3.0595   22.916   4.3308   25.471   4.3228   47.713   4.5383   50.320   4.2953 -2.606880 6.248662 
1 1 1    6   18   33 o   53.290   3.0316   28.666   3.2212   30.433   4.4849   26.782   4.6293   55.008   4.0766   51.572   4.4882 3.435871 6.063277 
1 1 1    6   18   34 o   36.207   4.2745   13.473   3.0275   13.227   4.3743   13.699   4.1945   35.600   6.3742   36.813   5.6970 -1.212925 8.549040 
1 1 1    6   18   35 o   43.379   4.1821   19.170   3.5726   18.718   5.5212   19.496   4.6857   42.877   6.4385   43.882   5.3390 -1.004978 8.364113 
1 1 1    6   18   36 o   41.500   3.7637   17.463   3.1210   17.158   4.4864   17.749   4.3445   41.135   5.4534   41.865   5.1887 -0.7305412 7.527369 
1 1 1    6   18   37 o   65.178   2.7175   42.537   3.5313   39.238   4.7740   46.521   5.2474   62.408   3.8249   67.948   3.8613 -5.540310 5.435007 
1 1 1    6   18   38 o   59.835   2.7876   36.230   3.3231   34.753   4.8558   37.531   4.5575   58.657   4.1392   61.013   3.7349 -2.355392 5.575125 
1 1 1    6   18   39 o   73.495   2.3243   54.192   3.4079   59.176   5.0255   49.949   4.6370   76.609   3.2800   70.381   3.2942 6.227730 4.648689 
1 1 1    6   18   40 o   28.313   6.2867   8.5985   3.6923   7.5163   7.3790   8.9599   4.2645   27.933   10.173   28.692   7.3886 -0.7586708 12.57332 
1 1 1    6   18   41 o   39.577   4.1446   16.860   3.1036   13.661   4.6404   19.450   4.1747   35.584   6.7645   43.570   4.7908 -7.985588 8.289152 
1 1 1    6   18   42 o   12.778   4.3275  -6.9126   3.1772  -2.7241   4.7574 -10.2848   4.2687   15.123   6.9251   10.433   5.1916 4.689926 8.655057 
1 1 1    6   18   43 o   22.905   5.7387   5.3370   3.2821   5.4449   4.9531   5.2526   4.3824   23.233   8.3474   22.577   7.8772 0.6558609 11.47732 
1 1 1    6   18   44 o   44.562   5.4061   20.563   4.2904   18.612   5.0396   25.702   8.1781   41.939   6.0082   47.184   8.9893 -5.245438 10.81230 
1 1 1    6   18   45 o   41.455   4.7326   18.982   3.7859   18.929   4.9907   19.054   5.8103   41.976   5.9448   40.934   7.3654 1.041508 9.465216 
1 1 1    6   18   46 o   29.418   9.1232   10.654   5.9207   10.654   5.9207  ?   ?    29.418   9.1232  ?   ?       ?      ? 
1 1 1    6   18   47 o   16.899   5.4494  -1.6032   4.0957  -2.6067   5.8468  -0.6363   5.7391   16.356   7.5643   17.443   7.8465 -1.087534 10.89887 
1 1 1    6   18   48 o   32.391   5.4968   12.504   4.2342   22.896   6.1890   3.3600   5.8054   44.452   6.9614   20.330   8.5086 24.12246 10.99354 
1 1 1    6   18   49 o   17.737   5.6533  -0.2525   4.2631  -1.6512   5.9779   1.1951   6.0812   16.744   7.7072   18.729   8.2728 -1.985033 11.30668 
1 1 1    6   18   50 o   18.312   5.7725   0.8107   4.3288   2.0868   5.9392  -0.6354   6.3225   19.040   8.3009   17.585   8.0239 1.455128 11.54509 
1 1 1    6   19    0 o  370.960   3.4807  1377.09   23.988  1376.58   28.989  1378.20   42.721  370.914   3.9087  371.006   5.7606 0.000000 0.000000 
1 1 1    6   19    1 o  552.400   2.7549  3052.98   30.436  3049.23   42.959  3056.76   43.126  552.060   3.8908  552.740   3.9011 -0.6800537 5.509722 
1 1 1    6   19    2 o  295.321   1.8007  871.424   10.451  867.475   13.559  877.204   16.404  294.503   2.3020  296.138   2.7696 -1.635254 3.601381 
1 1 1    6   19    3 o  205.636   1.3160  422.724   5.4109  415.424   7.5426  430.463   7.7666  203.808   1.8504  207.464   1.8718 -3.656174 2.632044 
1 1 1    6   19    4 o  355.970   1.8808  1267.37   13.389  1260.13   18.830  1274.78   19.043  354.941   2.6525  356.999   2.6671 -2.057709 3.761575 
1 1 1    6   19    5 o  259.253   1.4955  672.209   7.7541  674.320   11.008  670.129   10.925  259.657   2.1197  258.849   2.1102 0.8079224 2.991006 
1 1 1    6   19    6 o  507.797   2.5542  2579.67   25.940  2573.59   36.583  2585.81   36.787  507.196   3.6064  508.398   3.6179 -1.201996 5.108377 
1 1 1    6   19    7 o  207.167   2.1106   0.0000   0.0000  ?   ?   429.245   8.7450  ?   ?   207.167   2.1106      ?      ? 
1 1 1    6   19    8 o  120.781   1.8960  145.880   4.3383  146.030   7.4454  145.803   5.3381  120.823   3.0811  120.738   2.2106 0.8423615E-01 3.792089 
1 1 1    6   19    9 f  264.765   1.9767  704.634   10.007  689.444   16.740  713.080   12.483  262.522   3.1884  267.008   2.3375 -4.485901 3.953433 
1 1 1    6   19   10 o  569.274   4.0736  3243.02   46.362  3328.05   66.713  3163.60   64.476  576.482   5.7862  562.066   5.7357 14.41663 8.147256 
1 1 1    6   19   11 o  157.077   1.8859  246.999   5.8071  245.912   9.1608  247.730   7.5084  156.783   2.9215  157.372   2.3855 -0.5894623 3.771725 
1 1 1    6   19   12 o  485.921   3.0698  2348.82   27.996  2406.50   49.226  2321.25   34.036  490.216   5.0209  481.626   3.5334 8.590027 6.139598 
1 1 1    6   19   13 o  278.694   2.0604  773.745   10.842  787.245   18.808  767.027   13.268  280.483   3.3528  276.904   2.3958 3.578796 4.120812 
1 1 1    6   19   14 o  139.956   2.2518  195.984   5.2334  196.040   11.123  195.968   5.9309  139.943   3.9740  139.968   2.1186 -0.2496338E-01 4.503506 
1 1 1    6   19   15 o  328.350   2.2734  1084.03   14.180  1062.31   24.066  1095.58   17.549  325.782   3.6936  330.918   2.6516 -5.136261 4.546865 
1 1 1    6   19   16 o  312.512   2.1088  977.227   13.179  979.504   18.780  975.017   18.499  312.869   3.0012  312.155   2.9632 0.7149658 4.217580 
1 1 1    6   19   17 o  193.997   2.0225  376.190   7.5513  378.090   12.532  375.107   9.4621  194.365   3.2237  193.631   2.4433 0.7339020 4.045025 
1 1 1    6   19   18 o  311.776   2.1051  972.875   13.126  966.669   18.574  979.066   18.552  310.782   2.9883  312.770   2.9657 -1.988464 4.210183 
1 1 1    6   19   19 o  180.113   2.5991  328.668   7.9854  332.229   9.1799  317.592   16.189  182.210   2.5190  178.016   4.5470 4.193909 5.198164 
1 1 1    6   19   20 o   45.767   2.2107   20.992   2.0206   21.480   2.8029   20.463   2.9155   46.323   3.0253   45.211   3.2244 1.112415 4.421450 
1 1 1    6   19   21 o  289.328   1.6709  836.992   9.6594  852.110   14.024  823.343   13.324  291.809   2.4029  286.848   2.3225 4.961426 3.341838 
1 1 1    6   19   22 o  131.964   1.5464  170.979   3.8766  164.207   4.7421  184.620   6.7307  128.112   1.8508  135.816   2.4779 -7.703888 3.092755 
1 1 1    6   19   23 o  172.921   1.4222  298.727   4.8687  302.525   7.4553  295.903   6.4289  173.871   2.1439  171.972   1.8692 1.898834 2.844333 
1 1 1    6   19   24 o  229.361   1.6874  526.459   7.7318  528.349   11.216  524.747   10.673  229.748   2.4409  228.974   2.3306 0.7747345 3.374881 
1 1 1    6   19   25 o  103.698   1.7808  107.813   3.5400  108.204   4.4204  107.113   5.9108  103.978   2.1256  103.418   2.8577 0.5599213 3.561587 
1 1 1    6   19   26 o   85.982   1.7295   73.571   2.9396   76.868   4.5580   71.224   3.8465   87.615   2.6011   84.350   2.2801 3.264793 3.458985 
1 1 1    6   19   27 o  107.580   1.5910  116.012   3.3958  114.560   5.1201  117.153   4.5374  106.971   2.3932  108.189   2.0970 -1.218239 3.181928 
1 1 1    6   19   28 o   94.991   1.7452   90.430   3.3001   91.147   4.4662   89.569   4.8978   95.413   2.3405   94.570   2.5895 0.8427277 3.490466 
1 1 1    6   19   29 o   86.431   1.8675   74.804   3.2236   74.273   4.4355   75.399   4.6933   86.110   2.5755   86.753   2.7050 -0.6427841 3.734955 
1 1 1    6   19   30 o  114.561   1.5955  131.497   3.6467  130.282   5.3329  132.563   4.9979  114.058   2.3378  115.063   2.1718 -1.005638 3.190939 
1 1 1    6   19   31 o  145.040   1.5320  210.513   4.4387  213.735   6.4563  207.626   6.1124  146.087   2.2097  143.993   2.1225 2.094574 3.063936 
1 1 1    6   19   32 o  162.394   1.8220  264.260   5.8530  264.762   8.9680  263.887   7.7252  162.501   2.7593  162.287   2.3801 0.2143860 3.644012 
1 1 1    6   19   33 o  109.827   1.7296  120.694   3.7914  123.164   5.5667  118.557   5.1780  110.868   2.5105  108.785   2.3799 2.082291 3.459270 
1 1 1    6   19   34 o   32.710   4.9827   12.592   3.4186   18.873   4.4488   3.5332   5.3423   43.201   5.1489   22.218   8.5322 20.98301 9.965365 
1 1 1    6   19   35 o   82.035   2.2848   67.817   3.7063   66.146   5.6461   69.082   4.9130   81.114   3.4803   82.955   2.9612 -1.841599 4.569637 
1 1 1    6   19   36 o   48.411   3.2347   23.851   3.1062   20.748   4.4499   26.800   4.3379   45.280   4.9138   51.543   4.2080 -6.263702 6.469352 
1 1 1    6   19   37 o   47.435   3.5741   22.611   3.3553   24.173   5.1971   21.494   4.3938   48.791   5.3258   46.078   4.7678 2.713490 7.148130 
1 1 1    6   19   38 f   37.540   4.4159   14.711   3.2246   16.420   4.5630   13.006   4.5576   40.089   5.6911   34.990   6.7537 5.098827 8.831764 
1 1 1    6   19   39 o   38.160   4.0375   15.000   3.0734   14.559   4.4683   15.396   4.2340   37.582   5.9447   38.737   5.4649 -1.155178 8.074958 
1 1 1    6   19   40 o   31.175   4.8783   10.850   3.0676   6.4470   4.5425   14.541   4.1593   24.786   8.0338   37.565   5.5362 -12.77849 9.756608 
1 1 1    6   19   41 o   63.550   3.0502   42.506   3.6537   37.201   6.0784   45.508   4.5719   60.096   5.0572   67.003   3.4117 -6.906731 6.100405 
1 1 1    6   19   42 o   49.573   3.4608   25.248   3.3866   26.224   5.2676   24.560   4.4215   50.270   5.2394   48.876   4.5232 1.394070 6.921697 
1 1 1    6   19   43 o   36.978   5.5058   16.017   3.9529   19.238   5.1729   11.495   6.1282   42.612   6.0697   31.343   9.1878 11.26987 11.01169 
1 1 1    6   19   44 o   17.284   5.4327  -0.7461   3.7361  -0.5433   4.8998  -1.0277   5.7745   16.792   7.4204   17.776   7.9370 -0.9839554 10.86550 
1 1 1    6   19   45 o   19.478   6.0841  -0.0071   4.4682   2.5124   7.4585  -1.4175   5.5803   21.978   9.4371   16.978   7.6816 5.000118 12.16818 
1 1 1    6   19   46 o   18.612   5.7645   0.3972   4.1377  -1.4109   5.8224   2.2421   5.8814   17.212   7.8124   20.012   8.4786 -2.800575 11.52908 
1 1 1    6   19   47 o   29.117   5.8285   9.9489   4.1823   2.4177   5.7750   18.256   6.0651   19.654   8.3670   38.580   8.1165 -18.92571 11.65692 
1 1 1    6   19   48 o   20.054   5.8247   3.2378   3.9164   5.6804   5.2110   0.0673   5.9369   22.254   8.4612   17.853   8.0074 4.401909 11.64943 
1 1 1    6   19   49 o   18.145   6.0413  -3.5760   5.1830   1.3753   9.1329  -5.9283   6.2950   21.310   9.7023   14.979   7.2010 6.330824 12.08255 
1 1 1    6   19   50 o   20.468   6.5499   2.5487   5.3669   5.1254   9.5795   1.3700   6.4791   22.411   10.106   18.526   8.3351 3.884827 13.09988 
1 1 1    6   20    0 o  381.040   3.5828  1439.26   25.014  1418.70   29.797  1488.34   46.035  376.544   3.9576  385.536   5.9735 0.000000 0.000000 
1 1 1    6   20    1 o  718.662   3.8056  5168.15   54.139  5158.33   71.595  5181.27   82.737  717.915   4.9863  719.410   5.7504 -1.494873 7.611187 
1 1 1    6   20    2 o  297.532   1.6526  885.270   9.8330  876.846   13.774  894.024   14.041  296.089   2.3261  298.974   2.3483 -2.885742 3.305279 
1 1 1    6   20    3 f  578.058   2.8759  3343.37   33.248  3335.99   46.906  3350.82   47.135  577.418   4.0617  578.699   4.0725 -1.281311 5.751800 
1 1 1    6   20    4 o  351.126   1.8684  1232.80   13.118  1251.68   18.791  1214.85   18.322  353.747   2.6559  348.505   2.6286 5.241821 3.736796 
1 1 1    6   20    5 o  159.425   1.2860  254.597   4.0877  248.576   5.9809  259.875   5.5998  157.653   1.8969  161.198   1.7369 -3.544891 2.571963 
1 1 1    6   20    6 o  391.615   2.0421  1533.69   15.991  1514.83   22.346  1553.49   22.895  389.148   2.8711  394.081   2.9048 -4.932922 4.084290 
1 1 1    6   20    7 o  257.329   2.6020  675.933   10.730  640.236   23.610  685.226   12.047  252.918   4.6674  261.740   2.3012 -8.822220 5.203912 
1 1 1    6   20    8 o  250.625   1.9265  623.804   9.0883  641.681   15.905  615.136   11.074  253.259   3.1400  247.992   2.2328 5.266846 3.852948 
1 1 1    6   20    9 o  334.842   2.6747  1119.21   17.858  1088.41   24.192  1156.08   26.471  329.800   3.6677  339.883   3.8942 -10.08325 5.349466 
1 1 1    6   20   10 o  207.563   1.8092  431.377   7.1943  429.597   12.037  432.367   8.9735  207.219   2.9044  207.908   2.1580 -0.6888580 3.618357 
1 1 1    6   20   11 o  212.657   1.8442  449.424   7.4398  461.791   12.812  443.132   9.1384  214.836   2.9818  210.477   2.1709 4.358765 3.688315 
1 1 1    6   20   12 o  435.046   2.7967  1888.28   22.920  1913.07   39.901  1876.07   28.000  437.099   4.5643  432.993   3.2334 4.106506 5.593489 
1 1 1    6   20   13 o  121.396   2.4955  153.442   4.9443  137.234   10.453  158.113   5.6118  117.070   4.4643  125.723   2.2318 -8.652496 4.991091 
1 1 1    6   20   14 o  289.507   2.1074  833.825   11.473  852.780   20.088  824.649   13.977  291.905   3.4409  287.108   2.4340 4.796326 4.214778 
1 1 1    6   20   15 o  150.416   1.8358  222.414   5.1693  237.482   9.2223  215.511   6.2420  154.053   2.9932  146.779   2.1263 7.274887 3.671606 
1 1 1    6   20   16 o  112.290   2.0969  126.620   4.4633  124.809   7.6199  127.566   5.5068  111.664   3.4120  112.917   2.4385 -1.253189 4.193777 
1 1 1    6   20   17 o   64.164   2.8422   41.088   3.6328   42.806   5.4262   39.693   4.8907   65.371   4.1503   62.956   3.8842 2.415546 5.684344 
1 1 1    6   20   18 o  185.702   1.9265  346.182   7.1015  354.443   9.5434  335.931   10.630  188.202   2.5354  183.202   2.9013 4.999939 3.853031 
1 1 1    6   20   19 o  160.281   2.0304  259.211   6.3841  268.673   8.3438  245.850   9.9149  163.854   2.5461  156.709   3.1635 7.144272 4.060824 
1 1 1    6   20   20 o  231.329   1.8338  535.524   8.4806  536.804   12.176  534.317   11.819  231.595   2.6287  231.063   2.5575 0.5320740 3.667539 
1 1 1    6   20   21 o   65.402   1.6865   42.914   2.2006   45.384   3.0712   40.308   3.1546   67.343   2.2803   63.461   2.4855 3.882393 3.373051 
1 1 1    6   20   22 o  223.783   1.5429  501.555   6.8604  497.632   10.288  504.697   9.2063  222.985   2.3068  224.582   2.0496 -1.596680 3.085835 
1 1 1    6   20   23 o  112.089   1.7985  124.776   3.8317  128.941   6.5805  122.639   4.7132  113.476   2.8995  110.702   2.1288 2.773766 3.597067 
1 1 1    6   20   24 o  166.094   1.3799  275.641   4.5793  285.233   6.6600  267.041   6.3066  168.829   1.9724  163.359   1.9303 5.470093 2.759796 
1 1 1    6   20   25 o   95.586   1.5355   91.406   2.9335   92.698   4.2371   90.217   4.0653   96.233   2.2015   94.939   2.1410 1.294220 3.070906 
1 1 1    6   20   26 o   21.003   4.9879   3.9862   2.4845   5.4567   3.7767   2.8643   3.2988   23.326   7.2971   18.680   6.8022 4.645788 9.975871 
1 1 1    6   20   27 o   39.857   3.0597   15.942   2.4375   15.736   3.3785   16.165   3.5200   39.591   4.2668   40.123   4.3865 -0.5322113 6.119437 
1 1 1    6   20   28 f   31.606   4.1903   10.066   2.5752   7.9804   3.4201   12.796   3.9133   27.573   6.3319   35.640   5.4901 -8.066658 8.380587 
1 1 1    6   20   29 o   77.849   1.8812   60.690   2.9282   59.117   4.0947   62.336   4.1892   76.816   2.6653   78.881   2.6554 -2.064224 3.762303 
1 1 1    6   20   30 o   95.680   1.7175   91.728   3.2857   92.971   4.6131   90.448   4.6809   96.340   2.3942   95.020   2.4631 1.320862 3.434984 
1 1 1    6   20   31 o  110.648   1.6292  122.161   3.5937  128.437   5.3471  116.990   4.8533  113.225   2.3613  108.071   2.2454 5.153656 3.258442 
1 1 1    6   20   32 o   52.222   3.3823   27.048   3.4737   29.789   5.5346   25.266   4.4621   54.345   5.0921   50.099   4.4532 4.245365 6.764682 
1 1 1    6   20   33 o  180.717   1.5491  327.054   5.5893  329.005   8.1572  325.327   7.6739  181.216   2.2507  180.218   2.1290 0.9981079 3.098123 
1 1 1    6   20   34 o  113.265   1.9827  128.642   4.4896  131.731   6.4612  125.758   6.2429  114.577   2.8196  111.954   2.7882 2.623482 3.965349 
1 1 1    6   20   35 o   58.960   3.2945   34.619   3.8557   29.896   5.1254   40.775   5.8522   54.388   4.7119   63.532   4.6057 -9.144234 6.588924 
1 1 1    6   20   36 o   85.611   2.4061   73.657   4.1144   68.569   5.7286   79.079   5.9131   82.550   3.4698   88.672   3.3343 -6.121819 4.812183 
1 1 1    6   20   37 o   30.082   5.1031   9.7383   3.0446   8.3421   4.3652   11.061   4.2485   27.934   7.6089   32.230   6.8023 -4.296322 10.20621 
1 1 1    6   20   38 o   73.856   2.3545   55.041   3.4768   54.047   4.9484   56.010   4.8860   73.188   3.3806   74.525   3.2781 -1.336891 4.708991 
1 1 1    6   20   39 o   14.672   4.6883  -2.2608   2.9656  -0.5351   4.2875  -3.8440   4.1065   16.129   7.0421   13.215   6.1910 2.913591 9.376521 
1 1 1    6   20   40 o   74.553   2.4057   56.114   3.5818   53.254   4.9076   59.374   5.2394   72.531   3.3831   76.575   3.4211 -4.043922 4.811376 
1 1 1    6   20   41 o   22.543   6.1873   4.2992   3.9232   2.1738   6.9611   5.2884   4.7493   22.081   9.2829   23.006   8.1829 -0.9256802 12.37465 
1 1 1    6   20   42 o   41.895   4.0428   18.249   3.3636   21.561   5.0185   15.548   4.5322   45.377   5.5298   38.414   5.8991 6.962254 8.085674 
1 1 1    6   20   43 o   28.165   6.2517   8.8515   4.1747   4.6992   5.9963   12.757   5.8157   23.166   9.0084   33.165   8.6708 -9.998770 12.50340 
1 1 1    6   20   44 o   17.675   5.5460  -1.4072   4.0654  -4.8557   5.7170   2.1204   5.7822   15.244   7.1774   20.105   8.4568 -4.861562 11.09200 
1 1 1    6   20   45 o   29.599   6.2024   10.673   4.1194   14.138   5.7427   6.9999   5.9125   34.272   8.4261   24.927   9.1037 9.344547 12.40472 
1 1 1    6   20   46 o   20.896   5.9708   2.8113   4.0882  -1.1290   5.6184   7.2451   5.9599   16.981   7.6942   24.812   9.1324 -7.830399 11.94159 
1 1 1    6   20   47 o   28.502   6.1002   10.291   4.1401   15.552   5.8654   5.0681   5.8446   35.019   8.4576   21.984   8.7932 13.03547 12.20047 
1 1 1    6   20   48 o   32.010   7.2910   15.560   5.4780   11.218   10.597   17.144   6.3995   27.812   11.558   36.208   8.8904 -8.395840 14.58205 
1 1 1    6   20   49 o   19.475   6.2232   0.4169   5.3156  -5.9045   9.2344   3.5495   6.5005   18.216   8.7485   20.733   8.8532 -2.516703 12.44646 
1 1 1    6   21    0 o  500.859   3.5797  2510.59   35.850  2502.00   50.565  2519.27   50.835  499.998   5.0577  501.720   5.0672 0.000000 0.000000 
1 1 1    6   21    1 o  332.297   2.2178  1102.20   13.833  1111.69   24.226  1097.61   16.850  333.333   3.6339  331.260   2.5434 2.072754 4.435527 
1 1 1    6   21    2 o  327.194   1.7780  1070.82   11.635  1075.02   16.478  1066.65   16.430  327.833   2.5132  326.554   2.5157 1.279633 3.555946 
1 1 1    6   21    3 o  280.637   2.0480  790.811   11.219  801.810   14.430  774.000   17.840  283.125   2.5484  278.149   3.2068 4.975128 4.096097 
1 1 1    6   21    4 o  323.571   1.7639  1046.34   11.407  1023.76   15.783  1071.05   16.506  319.919   2.4667  327.223   2.5221 -7.303589 3.527867 
1 1 1    6   21    5 o   52.833   1.9753   27.965   2.0840   29.440   2.9266   26.448   2.9683   54.249   2.6974   51.418   2.8864 2.831352 3.950611 
1 1 1    6   21    6 o  120.654   1.3131  146.464   3.1332  152.071   4.1791  139.268   4.7347  123.308   1.6946  118.000   2.0062 5.307976 2.626126 
1 1 1    6   21    7 o  132.611   1.9172  177.385   5.0052  166.942   7.6661  185.145   6.6080  129.176   2.9673  136.046   2.4286 -6.870743 3.834466 
1 1 1    6   21    8 o  235.518   1.9834  549.160   9.1094  580.356   14.789  530.088   11.563  240.840   3.0702  230.195   2.5117 10.64568 3.966708 
1 1 1    6   21    9 o  369.935   2.6178  1365.36   19.040  1392.73   29.936  1346.77   24.674  373.011   4.0128  366.858   3.3629 6.153168 5.235573 
1 1 1    6   21   10 o  253.091   1.9545  642.084   9.4174  636.857   15.959  644.877   11.665  252.280   3.1629  253.902   2.2972 -1.621490 3.909064 
1 1 1    6   21   11 o   51.536   3.9408   26.513   3.5674   26.824   7.0018   26.404   4.1459   51.714   6.7697   51.358   4.0363 0.3568916 7.881641 
1 1 1    6   21   12 o  330.752   2.8646  1094.64   15.595  1096.16   33.561  1094.22   17.612  330.794   5.0728  330.710   2.6627 0.8410645E-01 5.729169 
1 1 1    6   21   13 o  211.739   1.8395  448.514   7.3915  448.677   12.637  448.429   9.1128  211.753   2.9840  211.726   2.1520 0.2624512E-01 3.679052 
1 1 1    6   21   14 o   46.599   3.7190   20.808   3.3867   26.824   5.5455   17.229   4.2770   51.734   5.3597   41.465   5.1573 10.26850 7.437991 
1 1 1    6   21   15 o  291.592   2.1396  849.477   11.763  855.392   20.411  846.535   14.394  292.312   3.4914  290.873   2.4742 1.438477 4.279174 
1 1 1    6   21   16 o   75.541   3.3795   57.362   3.9658   56.936   9.1957   57.459   4.3955   75.313   6.1049   75.770   2.9006 -0.4561539 6.758955 
1 1 1    6   21   17 o  222.250   1.9776  495.916   8.6508  485.427   13.413  503.388   11.320  220.214   3.0454  224.286   2.5236 -4.072159 3.955106 
1 1 1    6   21   18 o  235.625   2.7158  557.977   10.854  559.650   12.421  552.575   22.325  236.478   2.6263  234.773   4.7546 1.705292 5.431684 
1 1 1    6   21   19 o   81.385   2.2641   66.358   3.6774   65.691   5.3652   66.948   5.0503   80.996   3.3120   81.774   3.0879 -0.7784424 4.528255 
1 1 1    6   21   20 o   62.171   2.7306   38.112   3.3653   45.830   5.1187   32.236   4.4662   67.628   3.7845   56.714   3.9374 10.91412 5.461258 
1 1 1    6   21   21 o   60.512   2.8324   36.650   3.4235   34.153   4.7473   39.356   4.9416   58.366   4.0668   62.659   3.9433 -4.292747 5.664702 
1 1 1    6   21   22 o   62.572   1.8755   39.313   2.3372   43.406   3.3015   35.200   3.3091   65.850   2.5068   59.293   2.7904 6.557598 3.751094 
1 1 1    6   21   23 o  161.787   1.3401  261.898   4.3355  262.905   6.1928  260.930   6.0717  162.091   1.9103  161.482   1.8800 0.6083069 2.680207 
1 1 1    6   21   24 o  105.490   1.8011  112.840   3.5584  107.327   6.1639  115.596   4.3579  103.508   2.9775  107.471   2.0274 -3.963951 3.602243 
1 1 1    6   21   25 o   80.219   1.8359   64.030   2.9059   66.857   4.5361   62.063   3.7844   81.703   2.7759   78.734   2.4033 2.968513 3.671726 
1 1 1    6   21   26 o   12.690   4.1257  -3.4983   2.5843  -0.4139   3.1522  -9.8223   4.5136   14.077   6.0912   11.302   5.5662 2.774876 8.251386 
1 1 1    6   21   27 o   21.363   3.9634   2.9523   2.5210   10.143   3.4206  -5.5970   3.7299   31.244   5.6840   11.481   5.5250 19.76371 7.926754 
1 1 1    6   21   28 o  238.260   1.6787  568.109   7.9136  571.202   12.125  565.814   10.445  238.799   2.5388  237.720   2.1969 1.079285 3.357365 
1 1 1    6   21   29 o   71.471   1.9978   51.197   2.8554   51.211   4.0106   51.182   4.0663   71.482   2.8053   71.460   2.8452 0.2224731E-01 3.995610 
1 1 1    6   21   30 o  159.014   1.4897  253.126   4.7368  246.356   6.6321  260.175   6.7676  156.844   2.1142  161.185   2.0993 -4.340652 2.979462 
1 1 1    6   21   31 o   57.732   2.5077   33.479   2.8928   35.392   4.1156   31.611   4.0668   59.368   3.4662   56.096   3.6248 3.271572 5.015352 
1 1 1    6   21   32 o   63.985   2.5272   40.718   3.2180   36.122   4.3236   46.425   4.8183   59.974   3.6046   67.996   3.5431 -8.022457 5.054339 
1 1 1    6   21   33 o   58.055   3.1913   34.229   3.4747   33.347   6.0352   34.667   4.2496   57.400   5.2572   58.710   3.6192 -1.310249 6.382503 
1 1 1    6   21   34 f   60.530   2.6612   36.871   3.2163   36.984   4.6886   36.770   4.4202   60.607   3.8680   60.453   3.6559 0.1538467 5.322331 
1 1 1    6   21   35 o   64.377   3.2626   42.086   4.1658   35.778   5.8744   48.468   5.9083   59.451   4.9405   69.303   4.2627 -9.852100 6.525286 
1 1 1    6   21   36 o   29.930   4.6610   9.4046   3.0485   16.534   4.3562   2.5625   4.2677   40.334   5.4002   19.526   7.5984 20.80783 9.321959 
1 1 1    6   21   37 o   30.848   5.0094   10.238   3.0250   9.9645   4.4163   10.480   4.1519   30.410   7.3354   31.287   6.8242 -0.8775959 10.01884 
1 1 1    6   21   38 o   64.991   2.5769   42.737   3.3493   42.319   4.7498   43.151   4.7235   64.669   3.6724   65.313   3.6160 -0.6443176 5.153861 
1 1 1    6   21   39 o   33.418   4.7177   11.997   3.0832   15.946   4.4293   8.2841   4.2945   39.304   5.6347   27.532   7.5682 11.77185 9.435451 
1 1 1    6   21   40 o   28.382   5.1770   8.8989   2.9693   7.9884   4.2190   9.7925   4.1797   26.925   7.5386   29.839   7.0975 -2.914522 10.35399 
1 1 1    6   21   41 o   67.893   2.8129   47.016   3.8161   49.321   5.5341   44.927   5.2693   69.475   3.9828   66.311   3.9732 3.163109 5.625720 
1 1 1    6   21   42 o   40.113   6.3397   18.544   3.8454   18.126   9.7179   18.621   4.1871   37.900   11.675   42.327   4.9462 -4.426910 12.67946 
1 1 1    6   21   43 o   32.365   5.8208   12.413   4.1178   5.8229   5.9383   18.517   5.7150   24.105   9.0691   40.625   7.2993 -16.51953 11.64165 
1 1 1    6   21   44 o   41.984   6.3774   19.953   4.9773   16.603   6.0710   26.821   8.6930   37.358   8.3390   46.609   9.6512 -9.251415 12.75475 
1 1 1    6   21   45 o   24.639   6.2511   6.9704   3.9265   7.1265   5.6074   6.8201   5.5001   24.838   8.8858   24.440   8.7947 0.3982735 12.50215 
1 1 1    6   21   46 o   49.186   4.4784   27.196   4.3770   30.195   6.1645   24.147   6.2157   52.285   5.8951   46.088   6.7433 6.196991 8.956800 
1 1 1    6   21   47 o   19.218   5.9087  -0.1422   4.9355 -14.0422   8.9628   5.9073   5.9128   15.658   7.7427   22.779   8.9275 -7.121268 11.81738 
1 1 1    6   21   48 o   21.460   6.6302   2.7732   5.0078   6.9186   9.0170   0.9243   6.0219   24.498   10.443   18.422   8.1723 6.076736 13.26047 
1 1 1    6   21   49 o   26.183   7.6671   10.424   6.8778   15.082   9.4233   5.1146   10.061   29.497   11.330   22.869   10.333 6.627684 15.33427 
1 1 1    6   22    0 o  650.319   4.5553  4234.98   59.234  4219.75   83.491  4250.41   84.051  649.143   6.4323  651.494   6.4521 0.000000 0.000000 
1 1 1    6   22    1 o  254.406   1.6763  646.868   8.3638  650.205   13.207  644.634   10.807  254.945   2.5902  253.866   2.1285 1.079636 3.352527 
1 1 1    6   22    2 o  511.057   2.5795  2613.62   26.365  2603.52   37.151  2623.88   37.420  510.063   3.6418  512.052   3.6540 -1.989197 5.158934 
1 1 1    6   22    3 o  288.330   1.8887  831.918   10.880  837.208   15.064  826.151   15.729  289.291   2.6037  287.369   2.7367 1.922211 3.777408 
1 1 1    6   22    4 o  282.741   1.6117  799.269   9.1111  815.380   13.084  784.103   12.695  285.506   2.2914  279.977   2.2671 5.528503 3.223395 
1 1 1    6   22    5 o  387.964   2.1774  1508.42   16.792  1528.92   22.619  1483.26   25.063  390.917   2.8931  385.010   3.2549 5.907471 4.354821 
1 1 1    6   22    6 o  227.692   1.6071  518.690   7.3151  515.417   10.486  521.794   10.210  226.991   2.3097  228.393   2.2352 -1.402023 3.214158 
1 1 1    6   22    7 o  532.203   3.4897  2835.22   36.401  2844.33   57.562  2829.15   46.990  532.834   5.4015  531.572   4.4199 1.262939 6.979425 
1 1 1    6   22    8 o   61.808   3.2088   38.247   3.9662   38.903   5.6497   37.608   5.5692   62.331   4.5320   61.285   4.5437 1.046406 6.417515 
1 1 1    6   22    9 o  301.140   2.1580  902.860   12.261  921.086   21.314  893.845   14.990  303.370   3.5129  298.910   2.5074 4.459686 4.315939 
1 1 1    6   22   10 o  263.766   2.4766  702.231   10.974  685.388   22.804  707.307   12.519  261.629   4.3581  265.902   2.3540 -4.272675 4.953199 
1 1 1    6   22   11 o  368.015   2.4594  1361.23   17.226  1336.82   29.133  1374.35   21.360  365.418   3.9863  370.613   2.8817 -5.195129 4.918852 
1 1 1    6   22   12 o  243.206   1.9398  595.133   9.0148  580.539   15.089  603.233   11.241  240.853   3.1325  245.559   2.2889 -4.705566 3.879661 
1 1 1    6   22   13 o  173.593   1.8118  301.112   5.9884  302.824   10.181  300.206   7.4049  173.955   2.9262  173.230   2.1373 0.7241516 3.623648 
1 1 1    6   22   14 o  143.226   1.8588  206.704   5.0650  200.583   8.5460  210.018   6.2885  141.565   3.0184  144.887   2.1701 -3.322388 3.717571 
1 1 1    6   22   15 o  214.154   1.9994  455.445   8.2949  473.121   13.655  445.107   10.442  217.400   3.1405  210.908   2.4756 6.492874 3.998897 
1 1 1    6   22   16 o  148.430   1.9084  220.755   5.5797  218.956   8.6588  222.032   7.2968  147.902   2.9272  148.958   2.4493 -1.056412 3.816726 
1 1 1    6   22   17 o  147.980   1.9357  221.049   5.6414  207.331   8.6191  231.330   7.4617  143.916   2.9945  152.043   2.4538 -8.126877 3.871450 
1 1 1    6   22   18 o  187.105   1.9456  351.625   7.2270  339.698   10.797  361.307   9.7278  184.208   2.9305  190.002   2.5599 -5.793198 3.891188 
1 1 1    6   22   19 o  179.436   1.7425  322.171   6.2480  324.345   9.0380  320.182   8.6471  180.013   2.5104  178.860   2.4173 1.153091 3.485001 
1 1 1    6   22   20 o  194.712   1.7824  379.180   6.9307  385.173   10.116  373.878   9.5149  196.157   2.5785  193.268   2.4616 2.888687 3.564814 
1 1 1    6   22   21 o  120.715   2.1946  146.090   5.2816  144.058   7.7549  147.849   7.2132  119.924   3.2333  121.507   2.9682 -1.583649 4.389101 
1 1 1    6   22   22 o  206.117   1.8123  425.214   7.4659  428.695   10.774  421.998   10.355  206.924   2.6033  205.309   2.5219 1.615036 3.624535 
1 1 1    6   22   23 o   32.368   3.3501   10.742   2.0282   7.0888   2.7638   15.005   2.9857   26.057   5.4768   38.679   3.8595 -12.62259 6.700114 
1 1 1    6   22   24 o  153.979   1.8863  233.311   5.0648  245.876   10.153  229.148   5.8437  156.639   3.2410  151.320   1.9309 5.319168 3.772646 
1 1 1    6   22   25 o   83.316   1.6229   69.457   2.6993   63.819   3.7671   75.408   3.8699   79.840   2.3591   86.792   2.2294 -6.952057 3.245867 
1 1 1    6   22   26 o  224.283   1.5156  503.545   6.7963  504.940   9.7474  502.226   9.4810  224.583   2.1701  223.984   2.1164 0.5980988 3.031278 
1 1 1    6   22   27 o   76.836   2.5736   58.555   3.3728   57.940   3.8570   60.553   6.9531   76.055   2.5357   77.616   4.4792 -1.560822 5.147111 
1 1 1    6   22   28 o  152.547   1.4542  232.991   4.4363  234.752   6.2574  231.212   6.2905  153.128   2.0432  151.966   2.0697 1.161255 2.908314 
1 1 1    6   22   29 o  194.191   1.4942  377.606   5.8024  379.193   8.2865  376.078   8.1275  194.590   2.1292  193.793   2.0969 0.7968292 2.988434 
1 1 1    6   22   30 o   53.484   2.7586   28.896   2.9359   26.826   4.2685   30.754   4.0445   51.640   4.1329   55.328   3.6550 -3.687710 5.517233 
1 1 1    6   22   31 o   97.158   1.7911   94.593   3.4803   95.482   4.9181   93.701   4.9257   97.616   2.5191   96.700   2.5469 0.9166260 3.582262 
1 1 1    6   22   32 o  113.440   2.0041  130.460   4.3840  134.421   5.5582  123.939   7.1319  115.798   2.4000  111.083   3.2101 4.714088 4.008099 
1 1 1    6   22   33 o   88.608   1.9238   78.025   3.3637   61.708   4.5390   97.902   5.0097   78.410   2.8944   98.806   2.5351 -20.39588 3.847625 
1 1 1    6   22   34 o   51.802   3.5266   26.893   3.4986   28.100   5.9205   26.246   4.3368   52.600   5.6278   51.004   4.2515 1.596542 7.053165 
1 1 1    6   22   35 o   81.934   2.3965   67.626   3.9216   71.142   5.5177   64.036   5.5748   84.105   3.2802   79.763   3.4946 4.341606 4.792939 
1 1 1    6   22   36 o  105.933   2.0759  113.987   4.3040  119.031   5.6142  106.796   6.7030  108.871   2.5784  102.995   3.2540 5.875885 4.151704 
1 1 1    6   22   37 o   17.642   4.9127   0.4259   2.9135  -3.9941   4.1519   4.7138   4.0894   13.238   6.2060   22.047   7.6172 -8.808604 9.825318 
1 1 1    6   22   38 o   24.556   5.8113   5.8685   3.4538   3.5654   4.7306   8.4975   5.0543   21.130   8.0535   27.982   8.3800 -6.851679 11.62258 
1 1 1    6   22   39 o   72.102   2.3499   52.591   3.3872   50.477   4.7413   54.795   4.8408   70.614   3.3572   73.591   3.2890 -2.976837 4.699799 
1 1 1    6   22   40 o   51.579   3.0881   27.472   3.1619   23.996   4.5103   30.830   4.4339   48.255   4.6734   54.903   4.0379 -6.647945 6.176160 
1 1 1    6   22   41 o   21.307   5.5694   4.0037   3.2984   1.3102   4.8416   6.3367   4.5059   18.448   7.7481   24.166   8.0026 -5.717537 11.13888 
1 1 1    6   22   42 o   18.477   5.9043  -5.3740   4.9474 -12.2874   6.6639   3.1159   7.3847   13.911   6.8521   23.043   9.6172 -9.132010 11.80852 
1 1 1    6   22   43 o   35.598   5.8169   15.014   4.1002   18.260   5.7948   11.759   5.8022   39.967   7.5256   31.230   8.8720 8.737082 11.63386 
1 1 1    6   22   44 o   19.032   5.8105   1.1590   4.0393   0.8602   5.8332   1.4343   5.5988   18.945   8.2430   19.118   8.1916 -0.1726818 11.62106 
1 1 1    6   22   45 o   17.347   5.7839  -5.1970   4.7613  -7.8063   5.7876   0.2666   8.3749   13.760   6.6796   20.934   9.4443 -7.174474 11.56774 
1 1 1    6   22   46 o   22.959   6.5981   5.5018   4.9842  -0.4608   9.0812   8.0723   5.9625   20.674   9.5089   25.244   9.1497 -4.570545 13.19611 
1 1 1    6   22   47 o   18.732   5.9300   0.9912   4.2949  -4.1775   9.0699   2.4851   4.8763   18.878   8.9434   18.585   7.7893 0.2930870 11.85991 
1 1 1    6   22   48 o   29.975   7.5768   11.122   6.7324   0.0710   9.0594   24.753   10.061   20.555   9.4717   39.394   11.829 -18.83961 15.15355 
1 1 1    6   23    0 o  285.866   2.6719  823.698   14.876  844.500   19.132  791.895   23.656  290.497   3.2940  281.234   4.2079 0.000000 0.000000 
1 1 1    6   23    1 o  128.929   1.2961  166.315   3.3411  163.288   4.7560  169.264   4.6947  127.770   1.8612  130.088   1.8044 -2.317780 2.592277 
1 1 1    6   23    2 o  148.100   1.5117  219.945   4.4250  215.730   6.7646  223.098   5.8502  146.853   2.3032  149.346   1.9586 -2.493515 3.023369 
1 1 1    6   23    3 o  270.644   1.6716  732.231   8.9746  728.748   11.941  736.751   13.605  269.911   2.2121  271.377   2.5066 -1.466064 3.343114 
1 1 1    6   23    4 o  328.306   2.2111  1074.73   13.575  1067.90   16.470  1089.21   23.974  326.721   2.5204  329.890   3.6336 -3.169586 4.422203 
1 1 1    6   23    5 o  114.634   1.3139  131.443   3.0123  130.813   4.2710  132.067   4.2491  114.360   1.8673  114.908   1.8489 -0.5471573 2.627803 
1 1 1    6   23    6 o  151.684   1.3200  229.445   3.9785  235.998   6.0132  224.342   5.3059  153.603   1.9574  149.765   1.7714 3.837753 2.639935 
1 1 1    6   23    7 o  250.419   1.6647  627.817   8.1605  629.716   10.523  624.951   12.926  250.904   2.0969  249.933   2.5860 0.9706268 3.329307 
1 1 1    6   23    8 o  195.156   2.3045  383.422   8.4411  374.505   14.666  387.840   10.322  193.424   3.7911  196.889   2.6213 -3.465256 4.609087 
1 1 1    6   23    9 o  188.015   2.1773  358.705   7.0655  343.909   14.052  363.711   8.1740  185.350   3.7906  190.680   2.1434 -5.329788 4.354630 
1 1 1    6   23   10 f  179.548   1.8022  321.340   6.1714  326.503   10.480  318.599   7.6355  180.635   2.9010  178.461   2.1393 2.173157 3.604480 
1 1 1    6   23   11 o  226.032   1.8835  508.276   8.0751  520.437   13.899  502.080   9.9214  228.040   3.0474  224.024   2.2144 4.015610 3.766989 
1 1 1    6   23   12 o  140.603   1.8094  197.475   4.8997  199.077   8.1243  196.560   6.1424  141.038   2.8802  140.168   2.1911 0.8708344 3.618893 
1 1 1    6   23   13 f  139.908   1.9377  197.435   5.3163  187.634   8.2708  204.335   6.9400  136.915   3.0204  142.902   2.4282 -5.987045 3.875468 
1 1 1    6   23   14 o   66.242   2.9907   44.228   3.8844   42.583   6.0682   45.370   5.0560   65.179   4.6550   67.306   3.7560 -2.127365 5.981375 
1 1 1    6   23   15 o  110.750   2.7120  124.687   5.0609  119.457   10.420  126.302   5.7897  109.158   4.7729  112.343   2.5768 -3.184921 5.424037 
1 1 1    6   23   16 o  174.378   1.8221  306.249   6.0721  297.672   10.151  311.028   7.5773  172.443   2.9432  176.312   2.1488 -3.868591 3.644194 
1 1 1    6   23   17 o   39.281   4.7995   15.072   3.6145   20.243   5.8399   11.861   4.6019   44.864   6.5083   33.697   7.0557 11.16728 9.599026 
1 1 1    6   23   18 o  125.376   1.9258  156.453   4.6148  160.451   7.8168  154.314   5.7176  126.578   3.0877  124.174   2.3022 2.404701 3.851548 
1 1 1    6   23   19 o   76.738   2.5472   58.869   3.6584   59.400   6.4423   58.616   4.4446   76.966   4.1852   76.510   2.9046 0.4552536 5.094334 
1 1 1    6   23   20 o  106.237   2.2903  113.285   4.8539  109.145   7.0410  117.033   6.7005  104.376   3.3729  108.098   3.0993 -3.721581 4.580611 
1 1 1    6   23   21 o  203.222   1.9792  414.027   7.8814  411.360   12.442  415.814   10.185  202.646   3.0699  203.799   2.4989 -1.153198 3.958390 
1 1 1    6   23   22 o  239.096   1.8880  572.508   9.0264  557.871   12.735  587.282   12.795  236.021   2.6979  242.170   2.6418 -6.148865 3.775995 
1 1 1    6   23   23 o   61.376   2.2762   37.831   2.6066   37.981   3.1643   37.516   4.5973   61.588   2.5690   61.163   3.7582 0.4244690 4.552310 
1 1 1    6   23   24 o  239.251   1.6429  572.359   7.7792  577.875   11.920  568.267   10.267  240.235   2.4810  238.268   2.1545 1.967789 3.285852 
1 1 1    6   23   25 o  127.914   1.7183  161.652   4.1115  170.025   7.3203  157.793   4.9693  130.272   2.8096  125.557   1.9789 4.714310 3.436588 
1 1 1    6   23   26 o  122.622   1.5475  151.215   3.7660  156.659   5.0769  144.554   5.6156  125.097   2.0292  120.147   2.3370 4.950676 3.095009 
1 1 1    6   23   27 o   64.664   2.0985   41.816   2.7096   40.253   3.7061   43.610   3.9714   63.371   2.9241   65.956   3.0107 -2.584740 4.196991 
1 1 1    6   23   28 o   75.185   2.0113   56.664   3.0235   56.907   4.3345   56.434   4.2195   75.340   2.8766   75.031   2.8119 0.3095016 4.022635 
1 1 1    6   23   29 o  144.382   1.4976  208.751   4.3239  206.935   6.0536  210.643   6.1782  143.742   2.1057  145.022   2.1301 -1.279633 2.995227 
1 1 1    6   23   30 o  188.585   1.5180  356.154   5.7252  357.918   8.1430  354.428   8.0510  189.047   2.1537  188.124   2.1398 0.9221497 3.035983 
1 1 1    6   23   31 o  109.787   1.7866  121.095   3.9092  124.335   5.3529  117.393   5.7223  111.377   2.4031  108.197   2.6444 3.180443 3.573184 
1 1 1    6   23   32 o   80.801   2.1464   65.391   3.4154   64.659   4.4453   66.445   5.3358   80.278   2.7687   81.325   3.2805 -1.046593 4.292749 
1 1 1    6   23   33 o   90.595   1.9345   82.239   3.5011   77.015   4.8531   87.907   5.0558   87.596   2.7702   93.594   2.7009 -5.998108 3.868978 
1 1 1    6   23   34 o   30.269   6.1302   9.3537   3.5556   10.384   7.0240   8.9989   4.1229   31.488   9.9685   29.050   7.1378 2.438202 12.26046 
1 1 1    6   23   35 o   20.266   5.2606   2.9782   2.9286   0.6259   4.0430   5.5752   4.2481   16.928   7.0935   23.604   7.7703 -6.676767 10.52118 
1 1 1    6   23   36 o   54.139   2.9136   29.757   3.1477   28.114   4.5141   31.311   4.3915   52.653   4.2866   55.625   3.9474 -2.971577 5.827297 
1 1 1    6   23   37 o   52.591   3.0940   27.814   3.2317   25.511   4.2732   30.890   4.9394   50.099   4.2647   55.083   4.4836 -4.983227 6.187948 
1 1 1    6   23   38 o  109.372   1.8312  120.577   4.0015  123.552   5.5787  117.423   5.7428  110.785   2.5178  107.960   2.6597 2.824509 3.662433 
1 1 1    6   23   39 o   29.731   5.0141   9.8063   2.9504   10.926   4.1109   8.6174   4.2368   31.600   6.7075   27.862   7.4548 3.738789 10.02815 
1 1 1    6   23   40 o   21.164   5.6812   3.6378   3.3755   5.5264   4.9242   1.9636   4.6362   23.422   8.3321   18.907   7.7253 4.514526 11.36241 
1 1 1    6   23   41 o   14.474   4.7462  -3.5353   3.2807  -1.6239   4.8187  -5.1868   4.4790   15.928   7.1761   13.019   6.2137 2.909497 9.492389 
1 1 1    6   23   42 o   31.411   6.4547   12.226   4.5343   15.468   5.8601   7.3898   7.1577   36.471   8.2293   26.351   9.9464 10.11918 12.90934 
1 1 1    6   23   43 o   23.803   6.7345  -4.4170   4.8098   17.339   10.169 -10.6864   5.4589   35.306   12.022   12.300   6.0726 23.00591 13.46891 
1 1 1    6   23   44 o   20.936   5.9896   1.7530   4.7748 -13.8808   9.0252   7.8295   5.6267   16.214   7.9868   25.658   8.9282 -9.443609 11.97922 
1 1 1    6   23   45 o   27.893   7.2461   6.6962   6.6000   20.750   9.4495  -6.6895   9.2221   37.409   11.510   18.377   8.8054 19.03191 14.49219 
1 1 1    6   23   46 o   17.719   6.0400  -8.4615   6.3711  -1.9445   9.2965 -14.2331   8.7486   20.072   9.3805   15.367   7.6113 4.704443 12.08000 
1 1 1    6   23   47 o   21.590   6.9108   1.9933   6.4142   1.5269   9.0710   2.4598   9.0712   21.347   9.7059   21.833   9.8404 -0.4852600 13.82166 
1 1 1    6   23   48 o   21.130   6.8740   2.0544   6.6954   3.4690   9.0053   0.3060   10.012   21.602   9.7667   20.658   9.6758 0.9441833 13.74810 
1 1 1    6   24    0 o   35.551   5.2426   14.132   3.1953   9.6208   4.2625   19.920   4.8278   27.582   8.7992   43.520   5.7020 0.000000 0.000000 
1 1 1    6   24    1 o  159.903   1.6526  258.531   5.1308  243.826   8.1910  268.028   6.5821  156.112   2.6234  163.693   2.0105 -7.580414 3.305231 
1 1 1    6   24    2 o   79.730   1.9033   62.980   2.9782   66.726   4.7472   60.549   3.8244   81.662   2.9066   77.797   2.4579 3.865250 3.806515 
1 1 1    6   24    3 o  408.865   2.1359  1672.41   17.463  1694.22   24.948  1651.45   24.453  411.478   3.0315  406.253   3.0096 5.225250 4.271708 
1 1 1    6   24    4 o  216.833   1.5630  469.007   6.6288  464.103   8.5049  476.596   10.580  215.401   1.9742  218.266   2.4237 -2.864731 3.125999 
1 1 1    6   24    5 o  557.186   3.0278  3104.63   33.330  3134.49   51.415  3082.98   43.773  559.439   4.5952  554.934   3.9440 4.504639 6.055657 
1 1 1    6   24    6 o  175.529   1.3414  307.870   4.6937  312.002   6.9456  304.398   6.3677  176.610   1.9664  174.448   1.8251 2.161835 2.682821 
1 1 1    6   24    7 o  225.463   1.6119  508.911   7.2605  517.724   10.088  499.441   10.457  227.492   2.2173  223.434   2.3401 4.057846 3.223759 
1 1 1    6   24    8 o  184.725   1.7830  337.102   6.2125  354.275   10.881  328.797   7.5670  188.156   2.8915  181.295   2.0869 6.861450 3.565987 
1 1 1    6   24    9 o  194.357   1.8852  378.487   7.2172  375.114   11.200  380.882   9.4381  193.605   2.8925  195.110   2.4187 -1.505112 3.770460 
1 1 1    6   24   10 o  206.142   1.8342  427.623   7.2719  416.385   11.990  434.162   9.1461  203.968   2.9392  208.316   2.1953 -4.347916 3.668485 
1 1 1    6   24   11 o  124.243   1.8942  154.802   4.6236  152.738   7.2275  156.232   6.0156  123.532   2.9254  124.955   2.4071 -1.423439 3.788388 
1 1 1    6   24   12 o   96.549   2.1841   94.123   4.1444   88.588   6.3825   98.159   5.4497   94.063   3.3927   99.035   2.7514 -4.972076 4.368123 
1 1 1    6   24   13 o  243.131   2.0547  590.823   9.7835  595.881   15.529  587.494   12.598  243.970   3.1826  242.292   2.5998 1.677780 4.109454 
1 1 1    6   24   14 o   37.430   4.5663   13.888   3.3020   17.405   5.1888   11.494   4.2806   41.626   6.2327   33.234   6.6752 8.392662 9.132603 
1 1 1    6   24   15 o  213.944   1.8526  462.632   7.6245  441.216   12.493  475.344   9.6250  209.933   2.9754  217.956   2.2080 -8.023331 3.705176 
1 1 1    6   24   16 o  216.111   1.8883  463.309   7.6966  480.089   13.439  455.119   9.3889  218.960   3.0688  213.261   2.2013 5.699799 3.776626 
1 1 1    6   24   17 o  193.844   1.9786  373.120   7.5763  395.233   11.810  357.654   9.8765  198.669   2.9722  189.018   2.6126 9.651367 3.957258 
1 1 1    6   24   18 o  266.985   2.0450  711.948   10.337  719.340   17.802  708.188   12.697  267.971   3.3216  265.998   2.3866 1.973236 4.090070 
1 1 1    6   24   19 o  164.730   2.0820  271.696   6.8582  264.573   9.6304  279.026   9.7690  162.538   2.9625  166.921   2.9262 -4.383301 4.164059 
1 1 1    6   24   20 o  278.366   2.2102  778.356   12.126  763.991   18.732  788.717   15.909  276.104   3.3921  280.629   2.8344 -4.524109 4.420484 
1 1 1    6   24   21 o   74.859   2.6711   56.290   3.9511   55.599   6.0567   56.802   5.2132   74.441   4.0681   75.276   3.4627 -0.8353195 5.342259 
1 1 1    6   24   22 o   24.479   5.8881   3.9053   3.5405   10.017   6.0700   0.7540   4.3588   31.124   9.1505   17.834   7.4125 13.28989 11.77614 
1 1 1    6   24   23 o   51.615   3.3285   26.460   3.4141   30.926   5.1291   22.907   4.5748   55.486   4.6220   47.745   4.7908 7.740837 6.656923 
1 1 1    6   24   24 o   86.395   1.8862   72.589   3.0825   68.427   3.7408   81.392   5.4408   82.670   2.2625   90.120   3.0187 -7.449593 3.772408 
1 1 1    6   24   25 o   75.617   1.7484   57.196   2.6368   56.330   3.5847   58.216   3.8923   74.999   2.3898   76.236   2.5528 -1.237404 3.496874 
1 1 1    6   24   26 o  121.902   1.5586  148.657   3.7712  147.664   5.0255  149.938   5.7055  121.446   2.0690  122.358   2.3315 -0.9121933 3.117153 
1 1 1    6   24   27 o   99.476   1.5852   99.092   3.1534   98.139   4.4157  100.083   4.5049   98.990   2.2304   99.963   2.2533 -0.9735947 3.170474 
1 1 1    6   24   28 o  149.737   1.6823  225.281   4.8714  227.167   6.1629  222.141   7.9525  150.612   2.0460  148.862   2.6711 1.750565 3.364639 
1 1 1    6   24   29 o   87.009   1.8264   75.954   3.1695   77.077   4.3419   74.673   4.6373   87.706   2.4752   86.312   2.6864 1.393616 3.652869 
1 1 1    6   24   30 o   51.464   2.9260   26.712   2.9730   27.016   3.9167   26.297   4.5667   51.839   3.7778   51.090   4.4693 0.7488365 5.852043 
1 1 1    6   24   31 o  139.859   1.6743  195.236   4.6330  190.543   6.0868  201.701   7.1435  137.892   2.2071  141.827   2.5184 -3.935059 3.348671 
1 1 1    6   24   32 o   86.238   2.0788   74.607   3.5734   75.477   5.2884   73.875   4.8474   86.686   3.0503   85.789   2.8252 0.8976669 4.157642 
1 1 1    6   24   33 o  126.316   1.6686  159.994   4.2151  160.961   6.0084  159.057   5.9147  126.690   2.3713  125.941   2.3482 0.7480545 3.337240 
1 1 1    6   24   34 o   64.693   2.7705   42.006   3.5757   38.949   4.8587   45.618   5.2813   62.139   3.9095   67.247   3.9268 -5.107502 5.541087 
1 1 1    6   24   35 o   70.648   2.4268   49.765   3.3940   46.646   4.4389   54.156   5.2659   68.041   3.2620   73.256   3.5942 -5.214638 4.853698 
1 1 1    6   24   36 f   88.623   1.9481   78.982   3.4490   77.383   4.7472   80.770   5.0195   87.684   2.7070   89.562   2.8022 -1.877991 3.896180 
1 1 1    6   24   37 o   65.977   2.8178   43.040   3.6344   39.008   4.5946   49.780   5.9407   62.030   3.7035   69.924   4.2480 -7.893829 5.635692 
1 1 1    6   24   38 o   46.399   3.2832   22.064   3.0464   21.727   4.2665   22.413   4.3513   46.041   4.6333   46.758   4.6530 -0.7167244 6.566430 
1 1 1    6   24   39 o   57.180   3.1737   34.216   3.5136   36.497   4.5382   30.805   5.5513   59.822   3.7931   54.537   5.0895 5.285362 6.347436 
1 1 1    6   24   40 o   22.051   5.0044   3.3759   3.1930  -3.3719   4.5068   10.177   4.5244   14.127   6.5747   29.975   7.5466 -15.84784 10.00888 
1 1 1    6   24   41 o   26.876   6.1972   8.0416   3.9511   10.723   5.5655   5.3175   5.6102   30.324   8.7133   23.429   8.8149 6.894852 12.39448 
1 1 1    6   24   42 o   65.977   3.9420   44.132   5.0289   37.832   6.2163   56.064   8.5551   59.779   5.1994   72.175   5.9266 -12.39623 7.884089 
1 1 1    6   24   43 o   29.280   7.4067   8.7578   5.0174   17.062   9.7978   5.8061   5.8414   35.034   11.801   23.527   8.9544 11.50653 14.81344 
1 1 1    6   24   44 o   19.472   8.4230   0.0000   0.0000  ?   ?    1.6688   6.0242  ?   ?    19.472   8.4230      ?      ? 
1 1 1    6   24   45 o   24.774   7.3907   6.3797   6.3897   2.8151   8.8779   10.211   9.2038   22.218   9.8828   27.331   10.992 -5.113224 14.78141 
1 1 1    6   24   46 o   23.123   7.0725   2.9083   6.3467  -4.0544   8.6294   11.112   9.3672   18.498   8.7443   27.748   11.118 -9.250826 14.14493 
1 1 1    6   24   47 o   28.683   7.6123   10.526   6.4726   2.3492   8.6215   21.088   9.7984   21.386   9.6188   35.979   11.801 -14.59262 15.22451 
1 1 1    6   25    0 o   16.826   6.3376   4.0378   2.9354   2.7911   4.2726   5.1523   4.0398   15.011   8.7524   18.640   9.1681 0.000000 0.000000 
1 1 1    6   25    1 o  246.931   1.5007  609.955   7.4113  613.786   10.511  606.167   10.452  247.702   2.1216  246.160   2.1230 1.542252 3.001416 
1 1 1    6   25    2 o  231.784   1.5441  536.368   7.0997  545.755   10.792  529.206   9.4267  233.563   2.3103  230.005   2.0492 3.557877 3.088212 
1 1 1    6   25    3 o  292.856   2.0615  861.195   11.372  849.461   19.668  867.088   13.937  291.317   3.3757  294.395   2.3671 -3.077820 4.122951 
1 1 1    6   25    4 o  253.106   1.8401  641.136   9.2254  639.988   14.049  642.007   12.232  252.896   2.7776  253.315   2.4144 -0.4189911 3.680283 
1 1 1    6   25    5 o   98.497   1.4412   97.405   2.8276   91.975   4.1140  102.267   3.8929   95.884   2.1453  101.110   1.9251 -5.226463 2.882385 
1 1 1    6   25    6 o  128.369   1.3008  164.642   3.3344  168.195   4.8734  161.514   4.5721  129.669   1.8792  127.069   1.7991 2.599777 2.601531 
1 1 1    6   25    7 o  271.072   1.8120  735.576   9.8195  749.851   13.780  720.851   13.996  273.748   2.5170  268.396   2.6073 5.351837 3.623976 
1 1 1    6   25    8 o  270.802   2.1380  734.966   11.379  728.938   17.789  739.141   14.804  269.836   3.2962  271.767   2.7237 -1.930511 4.275924 
1 1 1    6   25    9 o  124.951   1.9322  155.324   4.7478  161.238   7.4879  151.347   6.1399  126.921   2.9499  122.982   2.4962 3.938576 3.864305 
1 1 1    6   25   10 o  175.046   1.8529  306.273   6.3713  308.602   10.017  304.691   8.2566  175.592   2.8524  174.500   2.3658 1.091995 3.705836 
1 1 1    6   25   11 o   94.870   2.1942   89.969   4.0719   90.727   6.4851   89.475   5.2317   95.189   3.4064   94.551   2.7666 0.6382980 4.388370 
1 1 1    6   25   12 o  228.626   1.8828  525.753   8.2267  514.141   13.774  532.192   10.257  226.626   3.0390  230.627   2.2237 -4.001373 3.765676 
1 1 1    6   25   13 o   61.070   2.9993   38.587   3.4353   33.706   5.7876   41.241   4.2686   57.966   4.9922   64.175   3.3258 -6.208675 5.998605 
1 1 1    6   25   14 o  164.904   2.4860  269.552   6.3840  276.980   14.886  267.877   7.0668  166.192   4.4785  163.616   2.1596 2.576004 4.972029 
1 1 1    6   25   15 f  162.042   1.7998  260.402   5.5646  270.875   9.4932  254.920   6.8683  164.479   2.8858  159.606   2.1517 4.872879 3.599682 
1 1 1    6   25   16 o   50.027   3.6340   25.009   3.6269   27.027   5.3588   23.303   4.9269   51.879   5.1647   48.174   5.1136 3.704613 7.267960 
1 1 1    6   25   17 o  111.769   1.9892  124.608   4.2966  126.914   7.0833  123.266   5.4045  112.566   3.1463  110.972   2.4351 1.593872 3.978500 
1 1 1    6   25   18 o  127.573   2.1227  162.942   5.4138  165.168   7.7837  160.856   7.5350  128.414   3.0307  126.731   2.9728 1.683632 4.245327 
1 1 1    6   25   19 o  130.323   1.9845  170.094   5.0975  170.151   7.9120  170.055   6.6651  130.325   3.0355  130.322   2.5572 0.2731323E-02 3.969049 
1 1 1    6   25   20 o  115.144   1.9914  132.503   4.3150  133.646   7.5184  131.941   5.2693  115.482   3.2552  114.805   2.2949 0.6774292 3.982846 
1 1 1    6   25   21 o  260.999   2.6167  673.782   10.986  698.831   24.595  667.538   12.279  263.777   4.6621  258.221   2.3777 5.556854 5.233420 
1 1 1    6   25   22 o   98.843   2.2079   98.913   4.1324   94.725   7.0159  101.137   5.1135   97.190   3.6094  100.497   2.5441 -3.306801 4.415885 
1 1 1    6   25   23 o  113.719   2.2889  129.958   4.9242  128.682   8.4490  130.614   6.0598  113.248   3.7303  114.189   2.6534 -0.9413147 4.577759 
1 1 1    6   25   24 o   42.423   3.9453   18.081   3.3381   18.917   4.9467   17.382   4.5233   43.312   5.7105   41.534   5.4453 1.777832 7.890574 
1 1 1    6   25   25 o   55.270   3.2318   28.824   2.8631   27.643   3.1742   33.975   6.6309   52.511   3.0224   58.029   5.7134 -5.517841 6.463601 
1 1 1    6   25   26 o  147.318   1.7013  214.834   4.7560  225.506   8.2248  209.473   5.8295  149.995   2.7417  144.641   2.0152 5.353287 3.402618 
1 1 1    6   25   27 o   47.915   2.6554   23.344   2.5139   25.829   3.4310   20.464   3.6941   50.723   3.3821   45.108   4.0948 5.615498 5.310881 
1 1 1    6   25   28 o   97.868   1.6875   95.990   3.2963   96.435   4.5255   95.487   4.8109   98.115   2.3062   97.620   2.4641 0.4953995 3.374985 
1 1 1    6   25   29 o  164.702   1.8934  268.904   5.7725  264.013   6.9233  280.059   10.455  162.351   2.1322  167.054   3.1294 -4.702591 3.786729 
1 1 1    6   25   30 o   86.482   1.9257   75.293   3.3184   79.227   4.5813   70.952   4.8132   88.881   2.5772   84.083   2.8622 4.797821 3.851482 
1 1 1    6   25   31 o   83.548   2.1247   70.077   3.5076   69.975   4.6159   70.215   5.3962   83.503   2.7639   83.592   3.2277 -0.8935547E-01 4.249336 
1 1 1    6   25   32 o  125.561   1.7351  158.735   4.3255  152.659   6.4499  163.702   5.8311  123.344   2.6146  127.779   2.2817 -4.435226 3.470206 
1 1 1    6   25   33 o  118.408   1.7085  140.728   4.0378  152.306   5.7505  129.468   5.6709  123.227   2.3333  113.589   2.4962 9.638657 3.416929 
1 1 1    6   25   34 o  115.503   2.2267  130.289   4.6655  143.836   8.8677  125.104   5.4861  119.382   3.7140  111.624   2.4574 7.757401 4.453393 
1 1 1    6   25   35 o   68.279   2.7793   46.723   3.6686   49.233   6.0849   45.289   4.5983   69.599   4.3714   66.960   3.4337 2.639183 5.558695 
1 1 1    6   25   36 o  100.551   1.7838  101.679   3.5859  100.358   4.9914  103.088   5.1549   99.882   2.4987  101.220   2.5464 -1.337440 3.567540 
1 1 1    6   25   37 o   66.334   2.5364   44.531   3.3460   45.467   5.0275   43.787   4.4832   66.914   3.7567   65.755   3.4090 1.159264 5.072860 
1 1 1    6   25   38 o   20.908   5.6815   3.2333   3.2031   2.1177   3.9382   5.4136   5.5057   18.080   7.2237   23.736   8.7714 -5.656130 11.36306 
1 1 1    6   25   39 o   40.292   4.1107   17.084   3.2907   19.672   4.7379   14.673   4.5739   43.357   5.4638   37.227   6.1431 6.129459 8.221418 
1 1 1    6   25   40 o   19.344   5.5355   0.9874   3.4400   5.6168   5.4776  -2.0275   4.4204   23.784   8.7551   14.904   6.7761 8.880101 11.07100 
1 1 1    6   25   41 o   23.933   6.1436   6.0991   3.8200   5.2155   5.4821   6.9331   5.3258   22.947   8.6919   24.919   8.6847 -1.971891 12.28714 
1 1 1    6   25   42 o   21.606   6.5940   1.8797   5.3604  -3.9549   9.1085   4.9711   6.6300   19.963   9.3126   23.250   9.3380 -3.286077 13.18793 
1 1 1    6   25   43 o   26.185   6.8718   8.3612   4.8306   4.5203   9.0489   9.8921   5.7126   24.183   10.390   28.188   8.9966 -4.004593 13.74352 
1 1 1    6   25   44 o   25.755   10.722   0.0000   0.0000  ?   ?    7.8181   9.1437  ?   ?    25.755   10.722      ?      ? 
1 1 1    6   25   45 o   22.025   6.9475   1.6961   6.3178  -2.8482   8.5360   7.2013   9.3952   18.980   8.8981   25.069   10.672 -6.088478 13.89492 
1 1 1    6   25   46 o   27.772   7.7063   11.080   6.3186   8.1933   8.7552   14.218   9.1281   25.331   10.516   30.214   11.268 -4.882345 15.41269 
1 1 1    6   25   47 o   20.341   6.6047   0.3845   6.3199   6.9104   9.0636  -5.7911   8.8169   23.369   10.221   17.312   8.3680 6.056931 13.20946 
1 1 1    6   26    0 o   37.938   4.7060   15.962   3.1527   13.143   4.5730   18.516   4.3524   33.857   7.7664   42.019   5.3170 0.000000 0.000000 
1 1 1    6   26    1 o  350.580   1.8952  1229.54   13.286  1249.04   19.039  1211.03   18.548  353.287   2.6946  347.873   2.6659 5.413940 3.790460 
1 1 1    6   26    2 o  270.888   1.6871  734.714   9.0851  729.768   13.593  738.706   12.214  270.054   2.5168  271.721   2.2475 -1.666656 3.374224 
1 1 1    6   26    3 o  467.005   2.9621  2159.70   25.660  2252.14   46.319  2118.77   30.822  473.978   4.8862  460.032   3.3500 13.94614 5.924298 
1 1 1    6   26    4 o  473.138   2.6298  2233.42   24.509  2289.74   38.340  2194.51   31.871  478.107   4.0096  468.169   3.4038 9.937225 5.259510 
1 1 1    6   26    5 o  250.720   1.6746  630.342   8.2621  636.764   10.792  621.247   12.843  252.280   2.1388  249.160   2.5773 3.120468 3.349161 
1 1 1    6   26    6 o  350.533   2.4580  1231.04   17.002  1234.61   22.313  1226.09   26.254  351.178   3.1769  349.888   3.7517 1.289825 4.916099 
1 1 1    6   26    7 o   95.863   1.2982   92.082   2.4849   96.508   3.4773   87.464   3.5523   98.222   1.7701   93.503   1.8996 4.718269 2.596477 
1 1 1    6   26    8 o  237.043   2.0758  563.558   9.8212  535.860   14.102  589.646   13.686  231.367   3.0475  242.719   2.8193 -11.35207 4.151605 
1 1 1    6   26    9 o  165.924   1.7446  274.488   5.5796  279.271   9.2540  271.756   6.9938  167.041   2.7700  164.808   2.1218 2.232880 3.489236 
1 1 1    6   26   10 o  250.288   1.9356  630.154   9.3050  615.586   15.401  638.528   11.677  247.967   3.1055  252.610   2.3113 -4.643555 3.871226 
1 1 1    6   26   11 o   91.081   2.1229   81.569   3.6757   87.773   6.3672   78.468   4.5015   93.617   3.4007   88.545   2.5419 5.071762 4.245725 
1 1 1    6   26   12 o  125.864   1.8370  159.797   4.4284  154.243   7.3530  162.958   5.5472  124.117   2.9621  127.612   2.1735 -3.495224 3.673982 
1 1 1    6   26   13 o  142.642   1.8212  206.068   4.9859  194.896   8.1931  212.639   6.2834  139.514   2.9363  145.770   2.1552 -6.256348 3.642382 
1 1 1    6   26   14 o   39.810   4.2495   15.009   3.1928   21.776   5.3953   11.363   3.9607   46.543   5.7961   33.076   6.2159 13.46655 8.498924 
1 1 1    6   26   15 o   30.471   5.3521   9.6921   3.1067   9.6216   5.4442   9.7262   3.7831   30.427   8.5779   30.515   6.4031 -0.8780289E-01 10.70423 
1 1 1    6   26   16 o  113.039   2.3528  127.934   5.3091  126.693   7.2712  129.350   7.7701  112.459   3.2329  113.620   3.4193 -1.161507 4.705651 
1 1 1    6   26   17 o  114.659   2.1860  131.346   5.0057  138.599   7.3217  124.981   6.8592  117.621   3.1124  111.696   3.0705 5.925232 4.372053 
1 1 1    6   26   18 o  110.630   2.1824  121.983   4.6970  125.352   7.6285  119.925   5.9609  111.830   3.4107  109.429   2.7236 2.401360 4.364773 
1 1 1    6   26   19 o  203.620   1.8888  413.028   7.2742  421.893   12.585  408.581   8.9139  205.206   3.0665  202.035   2.2060 3.171204 3.777603 
1 1 1    6   26   20 o  152.184   2.3350  232.927   5.9324  230.637   12.479  233.596   6.7431  151.606   4.1156  152.762   2.2071 -1.156693 4.670021 
1 1 1    6   26   21 o  144.273   1.9055  209.912   5.1996  204.046   8.8840  212.968   6.4127  142.690   3.1130  145.855   2.1983 -3.165421 3.810971 
1 1 1    6   26   22 o  136.452   1.9602  186.352   5.0476  187.125   8.7353  185.964   6.1846  136.622   3.1969  136.282   2.2691 0.3395386 3.920307 
1 1 1    6   26   23 o   63.275   3.0356   42.050   3.5415   35.220   6.0793   45.558   4.3572   59.144   5.1393   67.405   3.2321 -8.260956 6.071167 
1 1 1    6   26   24 o  120.195   1.9633  144.989   4.7126  138.840   6.7488  150.841   6.5834  117.696   2.8671  122.694   2.6828 -4.998474 3.926539 
1 1 1    6   26   25 o   91.613   2.6987   83.954   4.8711   82.302   6.3353   86.342   7.6185   90.548   3.4983   92.677   4.1102 -2.128738 5.397396 
1 1 1    6   26   26 o   37.031   4.0035   13.868   2.6221   13.581   3.1072   14.579   4.8875   36.739   4.2287   37.324   6.7992 -0.5843506 8.006905 
1 1 1    6   26   27 o   45.791   3.6975   22.047   3.0816   18.903   5.4485   23.526   3.7368   43.196   6.3068   48.386   3.8614 -5.189995 7.394990 
1 1 1    6   26   28 o   89.535   1.8299   80.717   3.2251   82.487   4.2293   78.257   4.9853   90.734   2.3306   88.337   2.8218 2.397125 3.659782 
1 1 1    6   26   29 o   25.552   5.0023   6.9304   2.6524   7.6369   3.5480   6.0353   3.9935   26.851   6.6362   24.253   7.4869 2.598085 10.00465 
1 1 1    6   26   30 o   96.821   1.9067   93.776   3.6386   92.451   4.7419   95.673   5.6740   96.017   2.4693   97.624   2.9060 -1.606499 3.813483 
1 1 1    6   26   31 o   41.815   4.0646   17.780   3.3945   17.922   4.6898   17.624   4.9194   42.010   5.5819   41.620   5.9098 0.3893433 8.129171 
1 1 1    6   26   32 o   71.445   2.3983   50.826   3.3773   48.390   4.3730   54.427   5.3165   69.376   3.1517   73.515   3.6159 -4.138329 4.796659 
1 1 1    6   26   33 o   26.905   5.3983   7.4776   2.9824   6.5086   3.8042   9.0230   4.8044   24.827   7.2265   28.983   8.0216 -4.155396 10.79664 
1 1 1    6   26   34 f  127.429   1.6984  163.237   4.3255  160.604   6.2053  165.725   6.0326  126.416   2.4543  128.442   2.3484 -2.026787 3.396844 
1 1 1    6   26   35 o   34.317   4.2422   12.331   2.8085   9.5276   3.8465   15.533   4.1103   29.719   6.6404   38.916   5.2810 -9.196939 8.484342 
1 1 1    6   26   36 o   22.657   5.2781   5.1322   3.1256  -0.0364   5.1481   8.1500   3.9336   18.004   7.7872   27.310   7.1268 -9.306669 10.55614 
1 1 1    6   26   37 o   41.596   3.5893   17.979   2.9648   20.342   4.1901   15.610   4.1957   44.441   4.7143   38.751   5.4137 5.690331 7.178648 
1 1 1    6   26   38 o   35.752   5.2104   15.359   3.3981   17.679   4.1232   10.445   6.0000   41.315   4.9899   30.189   9.1485 11.12605 10.42086 
1 1 1    6   26   39 o   16.023   4.9883  -0.7013   3.1324   0.5306   4.4045  -1.9621   4.4559   17.026   7.2795   15.020   6.8221 2.006469 9.976526 
1 1 1    6   26   40 o   21.547   6.2847   2.9756   4.4852  -5.3395   9.1456   5.6089   5.1466   19.785   9.2638   23.309   8.4955 -3.523321 12.56948 
1 1 1    6   26   41 o   38.866   6.7217   17.063   4.6171   22.816   9.4149   15.241   5.2978   41.469   11.121   36.262   7.5538 5.207623 13.44343 
1 1 1    6   26   42 o   19.626   9.2004  -4.4622   9.1213  -4.4622   9.1213  ?   ?    19.626   9.2004  ?   ?       ?      ? 
1 1 1    6   26   43 o   27.790   7.3545   7.6078   6.3945  -2.4937   8.8086   18.862   9.2976   19.756   9.1934   35.824   11.482 -16.06808 14.70891 
1 1 1    6   26   44 o   19.169   9.0423   0.0000   0.0000  ?   ?   -3.8707   9.1563  ?   ?    19.169   9.0423      ?      ? 
1 1 1    6   26   45 o   22.280   7.0226   3.2233   6.3619   2.7633   8.7896   3.7294   9.2199   21.880   9.7801   22.681   10.081 -0.8005714 14.04525 
1 1 1    6   26   46 o   24.203   7.2552   6.1594   6.3504   0.6944   8.8510   11.957   9.1164   20.537   9.4215   27.869   11.036 -7.332241 14.51050 
1 1 1    6   27    0 o   44.274   4.0862   19.997   3.4398   23.514   5.6401   17.915   4.3405   47.287   6.1281   41.262   5.4070 0.000000 0.000000 
1 1 1    6   27    1 o  250.421   1.7120  627.464   8.5732  630.328   12.237  624.704   12.015  250.981   2.4379  249.861   2.4043 1.119873 3.423991 
1 1 1    6   27    2 o  176.695   1.3272  312.343   4.6898  312.944   6.5880  311.725   6.6777  176.868   1.8624  176.522   1.8915 0.3456879 2.654447 
1 1 1    6   27    3 o  114.623   1.3393  131.441   3.0703  131.713   4.3234  131.164   4.3608  114.743   1.8840  114.504   1.9042 0.2397614 2.678694 
1 1 1    6   27    4 o  227.185   1.6065  519.212   7.2081  497.641   10.977  535.563   9.5572  223.003   2.4612  231.367   2.0654 -8.364212 3.213004 
1 1 1    6   27    5 o  176.323   1.3151  311.041   4.6369  317.332   6.5641  304.776   6.5511  178.103   1.8428  174.543   1.8766 3.560379 2.630140 
1 1 1    6   27    6 o  107.454   1.4477  116.069   3.0500  118.418   3.9634  112.658   4.7762  108.799   1.8214  106.109   2.2506 2.690308 2.895332 
1 1 1    6   27    7 o  213.630   1.3966  456.593   5.9667  456.440   8.3774  456.749   8.5002  213.594   1.9611  213.665   1.9891 -0.7073975E-01 2.793283 
1 1 1    6   27    8 o  187.803   1.7294  357.009   6.2191  367.605   7.8095  338.638   10.282  191.678   2.0371  183.927   2.7952 7.751175 3.458801 
1 1 1    6   27    9 o  228.129   1.8884  520.016   8.1961  523.983   13.962  517.930   10.124  228.757   3.0518  227.501   2.2250 1.255447 3.776793 
1 1 1    6   27   10 o  113.913   1.8773  130.281   4.0787  128.617   6.8754  131.186   5.0665  113.332   3.0333  114.495   2.2126 -1.162857 3.754530 
1 1 1    6   27   11 o  260.195   2.0021  683.033   9.9890  659.280   16.541  696.668   12.532  256.559   3.2237  263.830   2.3750 -7.270874 4.004102 
1 1 1    6   27   12 f  138.873   2.3001  188.070   5.3134  202.439   11.466  184.140   5.9962  142.100   4.0344  135.646   2.2102 6.453278 4.600163 
1 1 1    6   27   13 o  252.911   2.6549  640.086   10.641  642.715   24.109  639.450   11.858  253.060   4.7634  252.762   2.3458 0.2973328 5.309716 
1 1 1    6   27   14 o  113.757   2.0968  129.578   4.6543  129.681   7.4508  129.513   5.9603  113.775   3.2744  113.738   2.6202 0.3690338E-01 4.193678 
1 1 1    6   27   15 o  254.321   2.9179  653.581   13.849  662.315   16.857  635.446   24.290  257.101   3.2782  251.542   4.8281 5.559128 5.835899 
1 1 1    6   27   16 o   85.579   2.4520   73.249   4.1598   74.617   6.3427   72.216   5.5103   86.266   3.6763   84.892   3.2455 1.373886 4.903906 
1 1 1    6   27   17 o  217.955   1.9331  476.984   8.0116  471.786   13.600  479.747   9.9147  216.992   3.1337  218.918   2.2645 -1.926498 3.866252 
1 1 1    6   27   18 o  129.578   1.9310  166.073   4.7639  174.889   8.1873  161.561   5.8576  132.118   3.0985  127.039   2.3054 5.079140 3.862069 
1 1 1    6   27   19 o   91.144   2.8814   85.490   4.4235   79.406   9.0344   87.408   5.0732   88.868   5.0830   93.420   2.7153 -4.551384 5.762812 
1 1 1    6   27   20 o  128.486   1.9791  165.765   4.8429  164.147   8.1952  166.634   6.0033  127.967   3.2021  129.005   2.3268 -1.038528 3.958185 
1 1 1    6   27   21 o   17.952   5.5093  -0.4708   3.4264  -0.6276   6.1561  -0.4005   4.1242   19.707   8.5195   16.198   6.9875 3.508820 11.01854 
1 1 1    6   27   22 o  123.818   2.6699  155.940   5.2862  150.451   11.712  157.345   5.9239  122.291   4.7885  125.345   2.3630 -3.054176 5.339810 
1 1 1    6   27   23 o   43.154   4.6390   20.938   3.4261   15.050   6.0368   23.736   4.1612   37.715   8.2309   48.593   4.2817 -10.87829 9.277964 
1 1 1    6   27   24 o   68.683   3.1875   47.882   4.3269   44.385   6.4966   50.670   5.8006   66.371   4.8942   70.995   4.0852 -4.624573 6.375077 
1 1 1    6   27   25 o   72.346   3.0348   52.632   4.2880   52.869   6.8510   52.479   5.4982   72.431   4.7293   72.261   3.8044 0.1694489 6.069573 
1 1 1    6   27   26 o  158.639   1.9232  252.302   6.1002  250.760   8.7192  253.781   8.5377  158.159   2.7565  159.119   2.6828 -0.9604645 3.846491 
1 1 1    6   27   27 o  111.419   2.3715  124.444   5.2699  121.990   7.1601  127.344   7.7845  110.237   3.2476  112.601   3.4567 -2.364517 4.742939 
1 1 1    6   27   28 o   94.560   2.0277   86.781   3.6166   81.353   4.3722   98.541   6.4358   90.080   2.4268   99.039   3.2491 -8.959267 4.055390 
1 1 1    6   27   29 o   89.675   1.8345   80.609   3.2726   80.137   4.4003   81.194   4.8954   89.396   2.4612   89.955   2.7210 -0.5598297 3.668967 
1 1 1    6   27   30 o  104.736   2.2827  107.847   4.4718  103.687   5.3881  117.057   8.0164  101.649   2.6503  107.823   3.7174 -6.173546 4.565434 
1 1 1    6   27   31 o   17.833   4.7927   0.5152   2.6647  -3.0604   3.5180   5.3271   4.0811   12.522   5.8204   23.144   7.6161 -10.62257 9.585485 
1 1 1    6   27   32 o  117.488   2.1569  128.656   4.4602  118.622   5.1109  160.703   9.1339  108.725   2.3504  126.251   3.6174 -17.52600 4.313887 
1 1 1    6   27   33 o   62.925   2.5176   39.946   3.1662   38.046   4.3945   41.996   4.5656   61.368   3.5805   64.482   3.5402 -3.114319 5.035185 
1 1 1    6   27   34 o   14.663   4.6106  -1.1910   2.7052  -1.5315   3.6813  -0.7914   3.9886   14.008   6.2937   15.319   6.7394 -1.310343 9.221157 
1 1 1    6   27   35 o   96.430   1.8324   93.487   3.5303   90.327   4.8581   97.022   5.1390   94.713   2.5646   98.146   2.6180 -3.433121 3.664897 
1 1 1    6   27   36 o   89.383   2.2819   79.540   3.9293   86.123   6.6099   75.943   4.8864   92.054   3.5902   86.711   2.8176 5.343643 4.563858 
1 1 1    6   27   37 o   41.633   3.6049   17.989   2.9833   18.312   4.0282   17.597   4.4399   42.134   4.7802   41.131   5.3973 1.003807 7.209740 
1 1 1    6   27   38 o   77.900   2.3950   61.849   3.7289   60.565   5.3355   63.075   5.2134   77.078   3.4611   78.723   3.3113 -1.644524 4.789946 
1 1 1    6   27   39 o   44.876   6.6694   20.163   5.3408   34.939   10.476   14.974   6.2083   54.017   10.072   35.735   8.7458 18.28186 13.33882 
1 1 1    6   27   40 o   22.407   6.1693   4.1054   4.5409  -6.6842   8.6987   8.1468   5.3238   18.457   8.7507   26.356   8.6987 -7.899103 12.33864 
1 1 1    6   27   41 o   25.265   7.3628   5.2943   6.0892   9.8159   9.1340   1.6772   8.1695   28.538   11.114   21.991   9.6602 6.546597 14.72556 
1 1 1    6   27   42 o   40.762   11.570   23.794   9.8724   23.794   9.8724  ?   ?    40.762   11.570  ?   ?       ?      ? 
1 1 1    6   27   43 o   24.393   7.2044   5.7761   6.2325   10.788   8.4974  -0.0594   9.1689   27.846   10.745   20.941   9.5995 6.904499 14.40875 
1 1 1    6   27   44 o   37.001   11.174   0.0000   0.0000  ?   ?    20.591   8.9613  ?   ?    37.001   11.174      ?      ? 
1 1 1    6   27   45 o   18.423   6.2556  -5.9235   6.6432  -6.0158   9.8533  -5.8466   8.9951   18.781   9.0237   18.066   8.6662 0.7144299 12.51120 
1 1 1    6   27   46 o   18.267   6.1830  -2.7101   6.3715  -3.3731   8.7798  -1.9725   9.2608   17.838   8.5580   18.697   8.9264 -0.8589039 12.36607 
1 1 1    6   28    0 o   48.387   3.2653   23.989   3.0974   26.554   4.5258   21.729   4.2482   50.906   4.5125   45.867   4.7208 0.000000 0.000000 
1 1 1    6   28    1 o  140.579   1.3199  197.493   3.7089  190.271   5.1463  205.299   5.3499  137.908   1.8658  143.250   1.8673 -5.342773 2.639750 
1 1 1    6   28    2 o   61.607   2.2279   38.000   2.6934   38.023   4.2405   37.984   3.4872   61.615   3.4411   61.598   2.8306 0.1668167E-01 4.455740 
1 1 1    6   28    3 o   62.252   2.0773   38.971   2.5713   36.890   3.7850   40.755   3.5040   60.697   3.1179   63.807   2.7458 -3.109802 4.154589 
1 1 1    6   28    4 o   81.479   1.8456   66.002   2.9670   69.106   4.6351   63.847   3.8619   83.085   2.7894   79.872   2.4175 3.212799 3.691206 
1 1 1    6   28    5 o  162.038   1.5729  262.926   4.8095  263.288   5.8972  262.207   8.3111  162.223   1.8176  161.852   2.5675 0.3711395 3.145763 
1 1 1    6   28    6 o  146.608   1.6190  214.135   4.3387  212.732   5.1669  217.490   7.9896  145.820   1.7717  147.396   2.7103 -1.576111 3.237963 
1 1 1    6   28    7 f  253.451   1.6278  644.130   8.1954  654.050   11.015  631.829   12.266  255.654   2.1542  251.249   2.4410 4.405319 3.255655 
1 1 1    6   28    8 o  187.208   1.3941  351.505   5.1882  358.751   7.0049  342.701   7.7217  189.357   1.8497  185.059   2.0863 4.297623 2.788152 
1 1 1    6   28    9 o  165.406   1.5569  273.607   5.0045  272.992   6.3618  274.605   8.1058  165.177   1.9258  165.634   2.4469 -0.4577332 3.113814 
1 1 1    6   28   10 o   89.885   2.3627   80.897   4.2444   79.934   5.8778   81.945   6.1353   89.329   3.2900   90.441   3.3919 -1.111549 4.725348 
1 1 1    6   28   11 o  131.601   1.9224  171.964   4.9681  180.750   7.8925  166.198   6.3937  134.349   2.9373  128.853   2.4810 5.495789 3.844889 
1 1 1    6   28   12 o  104.519   2.1939  109.781   4.5078  107.433   7.0165  111.431   5.8824  103.548   3.3880  105.491   2.7881 -1.942665 4.387753 
1 1 1    6   28   13 o  131.920   2.0151  173.409   5.2279  179.049   8.2343  169.600   6.7666  133.691   3.0796  130.149   2.5996 3.542389 4.030102 
1 1 1    6   28   14 o  104.535   2.7996  110.865   5.6014  105.184   9.2687  114.133   7.0304  102.352   4.5279  106.719   3.2939 -4.366676 5.599230 
1 1 1    6   28   15 o  283.802   2.2883  809.314   12.866  790.632   19.464  823.809   17.145  280.842   3.4653  286.762   2.9894 -5.920471 4.576560 
1 1 1    6   28   16 o  144.263   1.8822  208.797   5.1727  207.155   8.7531  209.678   6.4122  143.795   3.0436  144.731   2.2152 -0.9365234 3.764395 
1 1 1    6   28   17 o  197.712   2.3263  398.523   7.8145  378.951   15.865  404.792   8.9792  194.333   4.0820  201.091   2.2326 -6.757782 4.652683 
1 1 1    6   28   18 o  188.333   1.8577  358.699   6.7530  341.645   10.972  369.098   8.5681  184.654   2.9709  192.012   2.2311 -7.358307 3.715441 
1 1 1    6   28   19 o  223.281   1.9762  497.754   8.3298  504.767   14.442  494.258   10.197  224.386   3.2181  222.176   2.2948 2.210297 3.952478 
1 1 1    6   28   20 o  154.616   1.9292  237.044   5.6078  246.725   9.8634  232.419   6.8168  156.876   3.1437  152.355   2.2371 4.520828 3.858447 
1 1 1    6   28   21 o  152.799   1.9751  233.740   5.6822  234.626   9.8778  233.302   6.9466  152.961   3.2289  152.636   2.2755 0.3248596 3.950135 
1 1 1    6   28   22 f  123.748   2.0548  151.501   4.7963  159.543   8.4024  147.613   5.8416  126.104   3.3315  121.392   2.4061 4.711159 4.109548 
1 1 1    6   28   23 o   60.026   3.1722   34.371   3.6058   42.168   6.4444   30.818   4.3506   64.677   4.9820   55.375   3.9283 9.301434 6.344471 
1 1 1    6   28   24 o   31.637   5.8931   9.3912   3.5301   14.347   6.6350   7.4346   4.1691   36.640   9.0872   26.635   7.5057 10.00483 11.78612 
1 1 1    6   28   25 o   17.654   5.4993  -1.3796   3.5317  -0.1710   6.2510  -1.9462   4.2803   20.165   8.6484   15.142   6.7951 5.023111 10.99858 
1 1 1    6   28   26 o   50.064   4.5082   27.519   4.0602   19.760   6.4849   32.520   5.2070   43.330   7.7643   56.799   4.5838 -13.46837 9.016415 
1 1 1    6   28   27 o   88.327   2.5749   78.069   4.5286   89.195   6.6455   68.422   6.1878   94.189   3.5277   82.465   3.7518 11.72328 5.149823 
1 1 1    6   28   28 o   45.984   3.3750   20.463   3.0096   17.932   3.7405   25.110   5.0682   42.156   4.4365   49.813   5.0872 -7.657619 6.749929 
1 1 1    6   28   29 o  142.549   2.0108  199.435   5.3333  191.962   6.3974  216.464   9.6575  138.366   2.3117  146.732   3.2909 -8.365662 4.021682 
1 1 1    6   28   30 o   57.678   2.7005   33.166   3.0893   30.900   4.0647   36.265   4.7535   55.388   3.6693   59.968   3.9633 -4.580151 5.401080 
1 1 1    6   28   31 o  124.493   2.1492  155.575   5.3376  159.907   7.8757  151.895   7.2589  126.073   3.1235  122.913   2.9529 3.159561 4.298328 
1 1 1    6   28   32 o   14.438   4.6060  -2.4782   2.7932  -4.0502   3.5863  -0.0542   4.4534   11.950   5.6435   16.926   7.2809 -4.976225 9.211993 
1 1 1    6   28   33 o   78.040   2.0677   61.391   3.2263   60.160   4.5887   62.594   4.5371   77.257   2.9698   78.823   2.8780 -1.566422 4.135492 
1 1 1    6   28   34 o   31.912   4.4558   10.893   2.7377   10.320   3.7315   11.561   4.0291   31.004   6.2369   32.820   6.3653 -1.816174 8.911607 
1 1 1    6   28   35 f   72.994   2.1224   53.722   3.0932   49.607   4.2659   58.285   4.4917   70.043   3.0452   75.946   2.9572 -5.903435 4.244788 
1 1 1    6   28   36 o   64.658   2.4806   42.357   3.1898   41.104   4.2636   43.950   4.8072   63.622   3.3507   65.693   3.6588 -2.070358 4.961287 
1 1 1    6   28   37 o   44.816   4.1948   21.865   3.6093   18.300   5.6452   24.330   4.6942   41.228   6.8463   48.404   4.8489 -7.176346 8.389562 
1 1 1    6   28   38 o   24.313   6.8050   3.7753   4.0146   9.5492   9.2228   2.4255   4.4592   29.594   11.255   19.031   7.6522 10.56256 13.60998 
1 1 1    6   28   39 f   42.950   6.6118   26.640   4.8130   13.979   10.740   29.821   5.3839   32.697   12.217   53.202   5.0598 -20.50468 13.22361 
1 1 1    6   28   40 o   20.699   6.6199  -1.4029   6.0049  -5.2844   8.6215   2.2542   8.3686   18.833   8.8517   22.566   9.8457 -3.732796 13.23973 
1 1 1    6   28   41 o   23.493   6.9311   4.4133   5.1442   7.3603   8.9411   2.9551   6.2894   26.083   10.705   20.903   8.8074 5.179722 13.86220 
1 1 1    6   28   42 f   19.525   6.3725  -4.0316   6.1809   4.2281   8.5947 -12.8790   8.8952   23.054   10.018   15.997   7.8791 7.057496 12.74508 
1 1 1    6   28   43 o   25.892   7.4633   8.4195   6.1764   5.7588   8.7292   11.087   8.7404   23.868   10.228   27.916   10.872 -4.048235 14.92654 
1 1 1    6   28   44 f   28.532   11.239   0.0000   0.0000  ?   ?    12.360   9.4084  ?   ?    28.532   11.239      ?      ? 
1 1 1    6   28   45 o   25.874   7.3039   7.7576   6.4531  -1.7783   8.8377   18.649   9.4447   19.011   8.9433   32.736   11.550 -13.72470 14.60775 
1 1 1    6   29    0 o  114.112   2.7830  131.087   5.5291  131.357   6.4174  130.312   10.892  114.473   2.8068  113.750   4.8064 0.000000 0.000000 
1 1 1    6   29    1 o   90.042   1.5071   81.136   2.7139   82.267   3.8385   80.006   3.8377   90.670   2.1167   89.414   2.1460 1.255539 3.014284 
1 1 1    6   29    2 o  132.806   1.3186  176.475   3.5020  176.780   4.9179  176.161   4.9879  132.923   1.8499  132.689   1.8796 0.2341766 2.637205 
1 1 1    6   29    3 f  115.183   1.3549  132.747   3.1211  133.416   4.4135  132.078   4.4142  115.473   1.9111  114.892   1.9210 0.5810165 2.709709 
1 1 1    6   29    4 o   80.460   1.7820   64.746   2.7842   64.566   3.5346   65.039   4.5194   80.323   2.2003   80.597   2.8037 -0.2744064 3.563962 
1 1 1    6   29    5 o  179.022   1.6392  320.547   5.8619  324.936   8.5260  316.612   8.0725  180.180   2.3660  177.864   2.2693 2.316681 3.278334 
1 1 1    6   29    6 o   81.390   1.4847   66.276   2.4122   66.065   3.3090   66.514   3.5239   81.254   2.0362   81.526   2.1612 -0.2718887 2.969303 
1 1 1    6   29    7 f  223.298   1.7953  500.203   7.4198  501.969   8.9444  496.307   13.287  223.975   1.9967  222.621   2.9842 1.354233 3.590593 
1 1 1    6   29    8 o  246.690   1.6056  609.823   7.8736  616.119   10.598  602.069   11.762  248.125   2.1357  245.255   2.3979 2.869232 3.211127 
1 1 1    6   29    9 o  201.043   1.6496  404.128   6.5224  402.195   8.4753  406.935   10.214  200.471   2.1138  201.615   2.5332 -1.144257 3.299273 
1 1 1    6   29   10 o  311.104   2.3491  970.474   14.415  965.758   22.287  973.865   18.900  310.402   3.5900  311.807   3.0308 -1.405151 4.698260 
1 1 1    6   29   11 o  188.876   1.8451  357.683   6.6377  355.661   11.243  358.765   8.2241  188.428   2.9833  189.324   2.1720 -0.8968658 3.690166 
1 1 1    6   29   12 o  218.754   2.6126  478.310   9.7473  482.781   19.980  476.913   11.166  219.268   4.5560  218.241   2.5583 1.027283 5.225102 
1 1 1    6   29   13 o   66.906   2.8761   45.802   3.7666   39.287   5.6816   50.912   5.0312   62.549   4.5417   71.263   3.5300 -8.713749 5.752191 
1 1 1    6   29   14 o  162.675   2.0236  264.794   6.5414  267.440   9.8462  262.704   8.7520  163.387   3.0132  161.963   2.7019 1.424408 4.047126 
1 1 1    6   29   15 o  133.051   1.9483  175.655   4.8950  182.267   8.5280  172.406   5.9778  134.868   3.1616  131.234   2.2776 3.634262 3.896530 
1 1 1    6   29   16 o   28.115   6.2763   7.6278   3.5160   7.9655   7.3948   7.5291   3.9967   29.394   10.235   26.837   7.2676 2.556988 12.55252 
1 1 1    6   29   17 o  179.924   1.8930  325.797   6.5199  318.997   10.880  329.607   8.1444  178.406   3.0491  181.441   2.2444 -3.035080 3.786070 
1 1 1    6   29   18 o   34.943   5.4038   12.358   3.4712   14.289   6.2136   11.481   4.1852   36.740   8.5994   33.146   6.5463 3.594589 10.80758 
1 1 1    6   29   19 o   83.002   2.5167   69.637   3.9684   67.451   6.7111   70.812   4.9209   81.948   4.0947   84.055   2.9272 -2.107010 5.033383 
1 1 1    6   29   20 o   54.100   3.5158   29.436   3.6453   29.596   6.1052   29.347   4.5442   54.161   5.6361   54.039   4.2046 0.1221695 7.031685 
1 1 1    6   29   21 o   90.465   3.0532   77.133   4.4120   91.130   10.271   73.966   4.8857   95.034   5.4038   85.896   2.8439 9.138214 6.106472 
1 1 1    6   29   22 f   79.727   2.6530   63.038   4.0002   66.390   6.9694   61.392   4.8850   81.229   4.2899   78.225   3.1224 3.004387 5.305935 
1 1 1    6   29   23 o  103.822   2.4132  108.353   4.9441  107.408   7.6230  109.038   6.4955  103.396   3.6863  104.247   3.1154 -0.8511353 4.826471 
1 1 1    6   29   24 o   78.643   2.7351   60.708   4.0822   66.636   7.1237   57.810   4.9812   81.383   4.3767   75.903   3.2813 5.479973 5.470115 
1 1 1    6   29   25 o   54.168   3.9855   30.315   4.1844   27.002   6.5800   32.564   5.4220   51.535   6.3840   56.800   4.7729 -5.265228 7.970960 
1 1 1    6   29   26 o   35.396   5.7332   13.362   3.8691   13.244   6.3682   13.431   4.8713   35.117   9.0205   35.676   7.0789 -0.5581665 11.46648 
1 1 1    6   29   27 o   49.211   4.3435   23.856   4.2032   29.444   6.7261   20.276   5.3839   53.772   6.2544   44.650   6.0289 9.121368 8.687066 
1 1 1    6   29   28 o   87.529   1.9847   72.849   3.1464   67.856   3.6749   86.557   6.0894   82.272   2.2334   92.786   3.2814 -10.51407 3.969361 
1 1 1    6   29   29 o   25.456   5.8889   6.2313   3.1551   5.9578   3.6653   7.0136   6.1991   23.914   7.1311   26.998   9.3736 -3.084074 11.77781 
1 1 1    6   29   30 o  165.666   2.1819  272.754   6.9698  288.459   11.648  263.993   8.6993  169.217   3.4416  162.115   2.6831 7.101807 4.363876 
1 1 1    6   29   31 o   78.607   2.2910   62.096   3.4467   61.604   4.2845   62.999   5.8025   78.259   2.7374   78.955   3.6746 -0.6962891 4.582098 
1 1 1    6   29   32 o   68.152   2.6463   44.815   3.4673   39.592   4.2558   55.127   5.9799   62.599   3.3993   73.706   4.0566 -11.10684 5.292545 
1 1 1    6   29   33 o   55.013   2.6488   30.626   2.9102   28.542   4.0132   32.938   4.2263   53.036   3.7835   56.990   3.7079 -3.953587 5.297500 
1 1 1    6   29   34 o   51.516   2.6666   26.831   2.7398   24.614   3.7221   29.453   4.0477   49.203   3.7824   53.828   3.7598 -4.624886 5.333186 
1 1 1    6   29   35 o   71.943   2.3025   52.645   3.2875   53.615   4.4097   51.431   4.9324   72.761   3.0303   71.125   3.4674 1.635742 4.604934 
1 1 1    6   29   36 o   21.884   5.6727   4.4464   3.4707   0.4936   5.6149   6.8905   4.4152   18.833   8.1390   24.936   7.9043 -6.103090 11.34550 
1 1 1    6   29   37 o   28.283   6.3482   9.9013   4.0308   1.8550   9.5276   11.655   4.4485   24.246   10.542   32.321   7.0759 -8.075226 12.69634 
1 1 1    6   29   38 o   43.887   6.6348   22.148   5.3049   26.443   9.6177   20.271   6.3599   45.757   10.692   42.016   7.8596 3.740532 13.26959 
1 1 1    6   29   39 o   54.747   6.7072   37.320   6.8886   31.002   10.631   41.893   9.0444   48.520   11.178   60.973   7.4167 -12.45298 13.41444 
1 1 1    6   29   40 o   32.176   7.5451   13.641   6.1123   7.2252   8.7940   19.638   8.5015   26.076   10.645   38.276   10.696 -12.19989 15.09023 
1 1 1    6   29   41 o   38.669   11.165   21.532   9.1171   21.532   9.1171  ?   ?    38.669   11.165  ?   ?       ?      ? 
1 1 1    6   29   42 o   27.656   7.8028   9.7836   6.6095   16.127   10.101   5.0348   8.7403   31.875   11.861   23.437   10.142 8.438168 15.60565 
1 1 1    6   29   43 o   19.787   6.3674  -2.7152   6.0019   6.2952   8.3987 -12.1194   8.5802   23.907   10.130   15.668   7.7168 8.239256 12.73474 
1 1 1    6   29   44 o   14.787   7.3731   0.0000   0.0000  ?   ?  -16.1392   8.8297  ?   ?    14.787   7.3731      ?      ? 
1 1 1    6   30    0 o  249.999   2.1809  625.797   10.900  615.829   15.406  635.787   15.423  248.003   3.1071  251.995   3.0612 0.000000 0.000000 
1 1 1    6   30    1 o  183.490   1.3709  336.912   5.0305  338.918   7.0887  334.877   7.1401  184.041   1.9258  182.939   1.9515 1.102127 2.741757 
1 1 1    6   30    2 o  255.629   2.1197  655.657   10.459  659.150   13.187  649.732   17.174  256.599   2.5695  254.659   3.3720 1.940292 4.239418 
1 1 1    6   30    3 o   74.096   1.6660   54.966   2.4681   55.459   3.4547   54.452   3.5274   74.437   2.3205   73.756   2.3912 0.6810532 3.332098 
1 1 1    6   30    4 o  110.566   1.5330  121.436   3.3187  118.056   4.2502  126.717   5.3121  108.618   1.9565  112.515   2.3606 -3.897377 3.065994 
1 1 1    6   30    5 o   80.847   1.5257   65.060   2.4603   59.945   3.3405   71.125   3.6372   77.393   2.1581   84.301   2.1573 -6.908218 3.051430 
1 1 1    6   30    6 o  236.635   1.4854  560.397   7.0293  559.391   9.8609  561.436   10.023  236.421   2.0855  236.850   2.1159 -0.4289398 2.970862 
1 1 1    6   30    7 o  176.702   1.5011  312.640   5.1467  313.063   6.5324  311.947   8.3571  176.878   1.8466  176.526   2.3671 0.3522339 3.002173 
1 1 1    6   30    8 o  147.818   1.2760  218.675   3.7718  222.459   5.3219  214.857   5.3464  149.104   1.7846  146.532   1.8243 2.571716 2.552051 
1 1 1    6   30    9 o  112.207   1.2733  125.189   2.8392  132.781   4.3106  119.371   3.7734  115.190   1.8711  109.225   1.7274 5.965630 2.546507 
1 1 1    6   30   10 o  254.379   2.0150  644.281   9.6882  659.935   16.795  636.475   11.860  256.615   3.2725  252.144   2.3519 4.470871 4.029972 
1 1 1    6   30   11 o   24.182   6.4713   4.1238   3.7526   4.9602   7.9143   3.8812   4.2622   26.915   10.373   21.450   7.7397 5.465532 12.94266 
1 1 1    6   30   12 o  197.043   1.8687  392.965   7.1361  371.277   11.451  406.736   9.1248  192.514   2.9740  201.573   2.2634 -9.059067 3.737313 
1 1 1    6   30   13 o   72.420   2.5857   53.169   3.6367   50.062   5.7977   55.184   4.6696   70.631   4.1042   74.209   3.1463 -3.578522 5.171421 
1 1 1    6   30   14 f  189.459   1.9821  356.562   7.3372  373.390   11.825  346.027   9.3562  193.031   3.0629  185.887   2.5166 7.144196 3.964170 
1 1 1    6   30   15 o   79.524   3.1817   66.310   4.2022   58.569   8.6330   68.713   4.8106   76.238   5.6619   82.810   2.9046 -6.571869 6.363472 
1 1 1    6   30   16 o  121.754   2.0334  147.905   4.6886  150.550   8.0834  146.564   5.7557  122.531   3.2985  120.977   2.3789 1.553421 4.066827 
1 1 1    6   30   17 o  193.451   1.9368  374.575   7.0997  376.183   12.186  373.749   8.7354  193.705   3.1456  193.197   2.2607 0.5077362 3.873691 
1 1 1    6   30   18 o   75.741   3.2159   56.748   4.1923   59.558   8.5558   55.860   4.8092   76.849   5.5667   74.634   3.2219 2.215187 6.431802 
1 1 1    6   30   19 o  213.163   1.9725  452.547   7.9249  464.062   13.819  446.905   9.6736  215.090   3.2124  211.236   2.2898 3.853836 3.944933 
1 1 1    6   30   20 o   93.673   2.2915   88.080   4.1411   87.909   6.8195   88.179   5.2121   93.559   3.6445   93.787   2.7787 -0.2277222 4.582965 
1 1 1    6   30   21 o   44.643   4.3136   20.574   3.6207   19.006   6.1635   21.400   4.4740   43.215   7.1312   46.071   4.8555 -2.856117 8.627258 
1 1 1    6   30   22 o  193.951   1.9752  379.305   7.2744  370.154   12.339  384.180   9.0058  192.068   3.2122  195.835   2.2993 -3.766876 3.950361 
1 1 1    6   30   23 f   74.978   2.8389   56.076   4.0335   57.916   6.9672   55.148   4.9467   75.833   4.5938   74.122   3.3369 1.710663 5.677812 
1 1 1    6   30   24 o  124.043   2.2883  155.017   5.6008  151.717   8.6082  157.439   7.3753  122.846   3.5036  125.239   2.9445 -2.392838 4.576638 
1 1 1    6   30   25 o  108.158   2.4416  117.132   5.1799  119.887   8.2093  115.309   6.6769  109.159   3.7602  107.157   3.1155 2.002121 4.883184 
1 1 1    6   30   26 o   65.725   3.2224   40.793   3.9962   52.317   7.2393   35.742   4.7925   71.896   5.0345   59.554   4.0236 12.34198 6.444863 
1 1 1    6   30   27 o  135.265   2.7524  187.744   6.0411  178.539   13.062  190.249   6.8135  132.811   4.9177  137.718   2.4737 -4.907593 5.504807 
1 1 1    6   30   28 o  139.188   2.2564  194.248   6.1470  197.529   9.7905  192.113   7.8978  140.078   3.4947  138.297   2.8554 1.781143 4.512837 
1 1 1    6   30   29 o  101.253   3.1786   0.0000   0.0000  ?   ?   103.181   6.4368  ?   ?   101.253   3.1786      ?      ? 
1 1 1    6   30   30 o   73.344   2.2262   52.264   2.8224   50.440   3.2309   58.142   5.7992   70.875   2.2793   75.812   3.8247 -4.937035 4.452380 
1 1 1    6   30   31 o   33.335   5.1551   12.817   2.6064   13.361   2.8503   10.040   6.4389   36.303   3.9258   30.367   9.5335 5.936138 10.31019 
1 1 1    6   30   32 f   29.295   5.1676   8.6793   3.0006   6.0941   3.7717   13.136   4.9522   23.893   7.2561   34.697   7.3597 -10.80409 10.33521 
1 1 1    6   30   33 o   16.748   4.7403   0.7555   2.5634  -1.7277   3.4663   3.7525   3.8082   13.297   6.0333   20.199   7.3131 -6.901669 9.480622 
1 1 1    6   30   34 o   45.439   3.2430   21.046   2.8782   20.327   3.6676   22.199   4.6438   44.564   4.1149   46.313   5.0135 -1.748535 6.485922 
1 1 1    6   30   35 o   38.186   4.7542   15.520   3.5293   18.096   5.4716   13.686   4.6184   41.126   6.6522   35.246   6.7941 5.879814 9.508482 
1 1 1    6   30   36 o   25.788   6.6920   6.9410   4.0576   3.4859   9.6327   7.6863   4.4738   25.398   10.809   26.178   7.8931 -0.7808380 13.38407 
1 1 1    6   30   37 o   22.624   6.7886  -0.3246   5.2074   9.5038   9.3268  -4.7760   6.2768   29.035   11.246   16.214   7.6065 12.82038 13.57723 
1 1 1    6   30   38 o   21.938   6.6885  -1.8161   6.1549 -13.6384   8.9707   8.6999   8.4605   16.354   8.0272   27.521   10.701 -11.16739 13.37704 
1 1 1    6   30   39 o   23.474   7.0263   2.7818   6.2638  -6.0244   9.8629   8.7346   8.1091   19.756   9.3437   27.192   10.496 -7.435383 14.05251 
1 1 1    6   30   40 o   22.400   6.9779   2.6526   6.0601   4.1445   9.0543   1.4419   8.1564   23.551   10.259   21.249   9.4618 2.301329 13.95579 
1 1 1    6   30   41 o   29.147   11.495   12.640   9.8546   12.640   9.8546  ?   ?    29.147   11.495  ?   ?       ?      ? 
1 1 1    6   30   42 o   23.965   7.1353   5.8246   5.9598   2.0537   8.3113   9.8160   8.5508   21.204   9.4932   26.727   10.655 -5.523821 14.27063 
1 1 1    6   30   43 o   28.604   7.0696   10.577   6.0597   20.209   8.2880  -0.4861   8.8821   37.046   10.629   20.163   9.3243 16.88312 14.13927 
1 1 1    6   31    0 o   20.906   7.7317   6.1817   3.7857   6.0116   8.1098   6.2291   4.2807   21.249   12.196   20.562   9.5059 0.000000 0.000000 
1 1 1    6   31    1 o  226.722   1.6100  515.198   7.2299  509.851   10.987  519.281   9.6014  225.667   2.4344  227.777   2.1076 -2.110611 3.220037 
1 1 1    6   31    2 o  140.562   1.3388  197.626   3.7623  194.268   5.2398  201.198   5.4056  139.331   1.8803  141.793   1.9062 -2.461929 2.677516 
1 1 1    6   31    3 o  161.816   1.3299  261.875   4.3028  269.004   6.1751  255.148   5.9990  163.956   1.8832  159.677   1.8785 4.278305 2.659877 
1 1 1    6   31    4 o  162.126   1.3366  263.040   4.3337  264.909   6.1265  261.167   6.1311  162.703   1.8827  161.548   1.8976 1.154236 2.673109 
1 1 1    6   31    5 o  117.541   1.3613  138.219   3.1990  143.351   4.5641  133.263   4.4852  119.686   1.9067  115.396   1.9434 4.289879 2.722560 
1 1 1    6   31    6 o  210.269   1.6060  441.921   6.6137  445.868   10.497  439.323   8.5169  211.024   2.4871  209.513   2.0325 1.511307 3.211974 
1 1 1    6   31    7 o  151.683   1.3216  230.067   4.0048  226.846   5.5162  233.656   5.8235  150.563   1.8319  152.802   1.9056 -2.239044 2.643270 
1 1 1    6   31    8 o  114.120   1.5724  130.145   3.4100  129.666   4.2071  131.063   5.8223  113.832   1.8479  114.408   2.5445 -0.5763626 3.144762 
1 1 1    6   31    9 o  263.869   1.6916  695.336   8.8504  710.017   13.492  684.248   11.725  266.289   2.5334  261.448   2.2424 4.840302 3.383275 
1 1 1    6   31   10 o  202.698   1.6537  412.350   6.6604  420.879   8.9747  401.895   9.9370  205.051   2.1884  200.345   2.4800 4.705948 3.307465 
1 1 1    6   31   11 o   79.748   3.4391   67.776   4.1660   58.052   9.5540   70.060   4.6293   75.864   6.2968   83.632   2.7677 -7.767212 6.878164 
1 1 1    6   31   12 o  134.035   1.8832  178.542   4.8566  185.051   8.1236  174.922   6.0584  135.893   2.9890  132.178   2.2918 3.715012 3.766452 
1 1 1    6   31   13 o  233.939   2.5568  554.522   11.022  534.748   19.742  563.478   13.286  230.730   4.2781  237.149   2.8012 -6.419327 5.113643 
1 1 1    6   31   14 o   94.597   2.8757   90.571   4.5977   88.532   9.4688   91.200   5.2593   93.788   5.0480   95.406   2.7562 -1.618164 5.751432 
1 1 1    6   31   15 o  118.043   2.0430  139.257   4.6277  141.019   7.7455  138.279   5.7709  118.587   3.2658  117.500   2.4557 1.086884 4.086064 
1 1 1    6   31   16 o  275.453   2.2368  758.285   12.052  772.828   19.245  748.901   15.458  277.543   3.4670  273.363   2.8274 4.180573 4.473697 
1 1 1    6   31   17 o  120.208   2.0733  142.404   4.7520  152.912   8.1744  137.040   5.8402  123.459   3.3106  116.957   2.4967 6.501732 4.146528 
1 1 1    6   31   18 o  153.941   1.9573  238.027   5.7249  236.042   9.7399  239.074   7.0764  153.391   3.1749  154.492   2.2902 -1.100693 3.914691 
1 1 1    6   31   19 o  104.665   2.3406  110.083   4.5240  109.626   8.1387  110.287   5.4422  104.432   3.8967  104.897   2.5940 -0.4655457 4.681142 
1 1 1    6   31   20 o   90.349   2.9620   0.0000   0.0000  ?   ?    81.876   5.3523  ?   ?    90.349   2.9620      ?      ? 
1 1 1    6   31   21 o   62.611   3.3599   40.740   3.9265   35.783   6.6831   43.354   4.8524   59.521   5.6141   65.701   3.6928 -6.179989 6.719703 
1 1 1    6   31   22 o   42.028   5.4043   19.028   4.3185   14.758   6.5341   22.339   5.7545   37.130   8.9011   46.925   6.1315 -9.795311 10.80860 
1 1 1    6   31   23 o   56.961   3.7450   33.457   4.0822   30.590   6.6771   35.169   5.1585   54.866   6.0849   59.057   4.3674 -4.191364 7.490001 
1 1 1    6   31   24 o   93.123   2.4670   86.032   4.3452   90.730   7.5711   83.724   5.3061   94.916   3.9883   91.329   2.9049 3.587090 4.934086 
1 1 1    6   31   25 o   18.463   5.6453  -0.2631   3.6574  -0.2800   6.2378  -0.2543   4.5148   19.931   8.5956   16.995   7.3209 2.935720 11.29067 
1 1 1    6   31   26 o   54.954   4.6641   29.931   4.2361   32.587   9.2119   29.218   4.7705   56.125   8.2066   53.784   4.4348 2.341164 9.328235 
1 1 1    6   31   27 o   46.779   4.1476   21.558   3.4846   24.029   6.7380   20.655   4.0713   48.367   6.9656   45.192   4.5044 3.174801 8.295104 
1 1 1    6   31   28 o  102.034   3.4082  109.226   5.7910   99.206   11.914  112.325   6.6266   98.426   6.0521  105.643   3.1363 -7.217339 6.816489 
1 1 1    6   31   29 o   61.169   3.3568   38.730   3.7626   36.481   6.7473   39.745   4.5328   59.627   5.6580   62.711   3.6140 -3.084282 6.713701 
1 1 1    6   31   30 o   27.124   5.2775   7.9119   2.8324   7.9164   3.4400   7.9025   4.9911   27.112   6.4325   27.135   8.3686 -0.2302551E-01 10.55507 
1 1 1    6   31   31 o   43.828   3.2289   18.412   2.5692   16.897   3.0005   22.575   4.9738   40.821   3.6752   46.835   5.3099 -6.014050 6.457703 
1 1 1    6   31   32 o   29.024   4.6514   8.0141   2.4590   6.2147   2.8939   12.688   4.6640   23.968   6.0363   34.081   7.0785 -10.11332 9.302813 
1 1 1    6   31   33 o   16.647   5.3384  -2.4680   3.8753  -3.8934   5.4216  -0.9791   5.5414   15.579   7.2353   17.714   7.8514 -2.135355 10.67676 
1 1 1    6   31   34 o   45.642   4.8288   22.844   4.2124   24.306   5.5698   20.890   6.4387   48.053   5.7955   43.231   7.7254 4.821873 9.657638 
1 1 1    6   31   35 o   16.928   5.5469  -4.0906   4.4664  -3.1379   6.6467  -4.8749   6.0310   17.892   8.1897   15.965   7.4835 1.926821 11.09387 
1 1 1    6   31   36 o   27.051   7.1017   8.2230   5.1717   3.5217   9.6553   10.115   6.1243   24.929   10.722   29.174   9.3155 -4.244684 14.20342 
1 1 1    6   31   37 f   85.729   4.0135   76.837   6.2772   83.974   11.700   73.953   7.4384   87.304   6.7008   84.154   4.4195 3.150009 8.027036 
1 1 1    6   31   38 o   21.381   6.7766  -0.2758   6.1091  -4.1837   8.7426   3.4532   8.5400   19.378   9.0703   23.383   10.071 -4.005215 13.55320 
1 1 1    6   31   39 o   37.827   7.6814   21.120   6.6644   12.777   10.402   26.929   8.6798   30.083   11.827   45.571   9.8044 -15.48793 15.36276 
1 1 1    6   31   40 o   26.431   7.2436   7.7399   6.1464  -0.5755   8.7844   15.715   8.6030   20.361   9.3598   32.501   11.058 -12.13965 14.48723 
1 1 1    6   31   41 o   16.671   8.2114 -12.6470   9.6189 -12.6470   9.6189  ?   ?    16.671   8.2114  ?   ?       ?      ? 
1 1 1    6   31   42 o   25.161   7.1568   6.4230   6.0657  -1.1687   8.3958   14.712   8.7729   19.475   9.0291   30.846   11.107 -11.37048 14.31360 
1 1 1    6   31   43 o   23.925   10.315   0.0000   0.0000  ?   ?    8.1238   8.9771  ?   ?    23.925   10.315      ?      ? 
1 1 1    6   32    0 o  121.583   2.0068  147.874   4.8535  151.471   7.2391  144.937   6.5415  122.914   2.9485  120.253   2.7230 0.000000 0.000000 
1 1 1    6   32    1 o   15.729   4.6160   0.1871   2.4014   1.9729   3.7207  -1.0879   3.1439   18.091   7.0835   13.367   5.9205 4.724022 9.231962 
1 1 1    6   32    2 o   37.598   3.0340   14.187   2.2813   13.999   3.2012   14.380   3.2517   37.346   4.2859   37.851   4.2954 -0.5050545 6.067924 
1 1 1    6   32    3 o   86.553   1.7919   75.322   3.0288   76.494   3.9008   73.544   4.8063   87.417   2.2312   85.690   2.8045 1.727234 3.583741 
1 1 1    6   32    4 o  128.018   1.3651  163.973   3.4924  163.071   4.8380  164.953   5.0465  127.653   1.8950  128.384   1.9654 -0.7311630 2.730174 
1 1 1    6   32    5 o  112.601   1.3913  126.954   3.1313  131.949   4.4215  121.929   4.4351  114.825   1.9253  110.376   2.0091 4.449638 2.782686 
1 1 1    6   32    6 o  150.401   1.3480  226.516   4.0522  231.800   5.6750  221.020   5.7880  152.194   1.8644  148.608   1.9474 3.585938 2.695968 
1 1 1    6   32    7 o  130.191   1.5746  169.639   3.9325  169.812   6.5683  169.543   4.9097  130.222   2.5220  130.159   1.8860 0.6352234E-01 3.149191 
1 1 1    6   32    8 o  176.331   1.7260  314.058   5.6424  318.719   6.8313  304.054   10.009  178.453   1.9140  174.210   2.8727 4.243698 3.451947 
1 1 1    6   32    9 o   68.271   1.7367   46.090   2.3555   52.077   3.5912   41.569   3.1205   72.112   2.4900   64.429   2.4217 7.682854 3.473394 
1 1 1    6   32   10 o   79.630   1.9472   63.406   3.0755   62.603   4.0831   64.459   4.6759   79.057   2.5823   80.203   2.9150 -1.145874 3.894354 
1 1 1    6   32   11 o  124.090   1.9781  155.430   4.6874  150.390   7.8383  158.235   5.8483  122.475   3.1999  125.706   2.3262 -3.230225 3.956105 
1 1 1    6   32   12 o  131.131   2.4736  172.519   6.1620  172.421   10.507  172.570   7.6079  131.038   4.0090  131.224   2.8988 -0.1858826 4.947218 
1 1 1    6   32   13 o  115.403   2.0794  134.341   4.6071  130.370   7.6186  136.630   5.7846  114.012   3.3411  116.794   2.4764 -2.782539 4.158834 
1 1 1    6   32   14 o   44.184   4.1063   18.829   3.4784   22.777   6.0300   16.861   4.2583   47.459   6.3529   40.908   5.2047 6.550877 8.212633 
1 1 1    6   32   15 o  160.092   1.9210  256.184   5.8313  258.973   10.011  254.752   7.1742  160.694   3.1148  159.489   2.2491 1.204849 3.841937 
1 1 1    6   32   16 o   48.512   3.9826   24.605   3.6149   21.234   6.0873   26.442   4.4928   45.759   6.6515   51.265   4.3820 -5.506054 7.965163 
1 1 1    6   32   17 o  135.182   2.0448  181.365   5.1833  188.688   9.1607  177.917   6.2864  137.104   3.3408  133.260   2.3587 3.844437 4.089527 
1 1 1    6   32   18 o  112.046   2.3354  125.618   5.0719  127.640   8.2931  124.410   6.4106  112.713   3.6788  111.379   2.8778 1.333672 4.670736 
1 1 1    6   32   19 o   82.702   3.5922   65.530   4.5831   74.484   11.063   63.675   5.0355   85.734   6.4520   79.669   3.1602 6.064590 7.184404 
1 1 1    6   32   20 o   71.256   3.0220   51.647   4.1614   48.871   6.7249   53.370   5.2975   69.624   4.8294   72.887   3.6340 -3.262329 6.043968 
1 1 1    6   32   21 o   21.835   6.2037   2.4679   4.1148   3.0155   6.2169   2.0410   5.4892   22.820   9.0890   20.850   8.4459 1.969324 12.40738 
1 1 1    6   32   22 o   44.557   6.6067   20.443   5.3189   23.569   9.7748   19.128   6.3397   46.546   10.715   42.567   7.7319 3.978703 13.21347 
1 1 1    6   32   23 f  155.661   2.0997  242.218   6.1405  246.475   10.754  240.158   7.4796  156.564   3.4345  154.759   2.4165 1.804749 4.199433 
1 1 1    6   32   24 o  112.156   2.3801  125.677   4.9913  128.808   8.8360  124.210   6.0488  113.066   3.9075  111.245   2.7187 1.820160 4.760186 
1 1 1    6   32   25 o   88.367   3.7220   81.271   4.8587   76.144   11.788   82.321   5.3327   86.210   6.8366   90.525   2.9455 -4.315300 7.444066 
1 1 1    6   32   26 o   35.464   5.6499   13.940   3.7374   11.282   6.7523   15.114   4.4875   32.429   9.6807   38.499   5.8282 -6.069405 11.29973 
1 1 1    6   32   27 o   44.096   4.8462   20.764   3.9757   18.776   6.4714   21.970   5.0387   41.791   8.0290   46.402   5.4294 -4.611107 9.692461 
1 1 1    6   32   28 o   85.186   3.4029   74.163   4.6720   73.662   10.280   74.293   5.2449   84.516   6.0818   85.856   3.0545 -1.339485 6.805758 
1 1 1    6   32   29 o   52.312   3.7377   26.821   3.7408   32.360   6.5118   24.093   4.5702   56.028   5.8112   48.596   4.7023 7.432011 7.475410 
1 1 1    6   32   30 o   55.013   4.0557   31.202   4.2709   31.680   7.1720   30.938   5.3162   55.075   6.5112   54.952   4.8371 0.1221504 8.111328 
1 1 1    6   32   31 o   29.224   6.2229   9.4031   3.8640   10.106   6.2018   8.9574   4.9400   30.041   9.3415   28.408   8.2241 1.632793 12.44584 
1 1 1    6   32   32 o   21.449   5.9915   3.4679   3.8140   1.6027   6.1439   4.6374   4.8648   20.624   8.6981   22.273   8.2423 -1.649487 11.98299 
1 1 1    6   32   33 o   39.732   5.5915   17.399   4.4366   29.189   6.6938   8.1608   5.9250   52.368   6.3911   27.097   9.1767 25.27134 11.18295 
1 1 1    6   32   34 o   34.861   6.1727   13.588   4.5287   21.201   6.8137   7.5643   6.0613   43.307   8.1655   26.414   9.2594 16.89284 12.34549 
1 1 1    6   32   35 o   74.865   4.8284   66.227   6.1944   48.643   11.227   73.922   7.4272   65.295   8.5971   84.435   4.3982 -19.13960 9.656846 
1 1 1    6   32   36 o   32.750   7.3089   13.740   5.2269   13.400   9.1196   13.907   6.3786   31.938   11.341   33.563   9.2225 -1.625034 14.61783 
1 1 1    6   32   37 o   32.128   7.9209   13.682   6.5414   8.6938   9.4937   18.191   9.0258   27.699   11.154   36.556   11.250 -8.857243 15.84173 
1 1 1    6   32   38 o   41.318   7.6013   22.978   6.4426   30.052   9.6600   17.311   8.6463   47.588   10.435   35.048   11.056 12.54082 15.20262 
1 1 1    6   32   39 o   30.886   7.7357   13.726   6.2335   8.8859   8.7430   18.730   8.8899   26.314   10.659   35.458   11.214 -9.143040 15.47131 
1 1 1    6   32   40 o   42.749   10.838   26.247   9.2834   26.247   9.2834  ?   ?    42.749   10.838  ?   ?       ?      ? 
1 1 1    6   32   41 o   20.779   6.6276   0.1955   5.9496  -4.9483   8.0433   6.4103   8.8412   17.467   8.3343   24.091   10.307 -6.624571 13.25512 
1 1 1    6   32   42 o   24.512   7.1689   7.5603   6.1472   13.467   8.5278   1.1711   8.8692   28.666   10.846   20.358   9.3775 8.308455 14.33778 
1 1 1    6   33    0 o  204.003   2.7492  414.859   9.8940  422.644   19.290  412.080   11.526  205.161   4.7067  202.844   2.8422 0.000000 0.000000 
1 1 1    6   33    1 o  286.489   1.6953  821.267   9.7098  841.494   13.982  802.428   13.494  289.891   2.4117  283.087   2.3834 6.804474 3.390663 
1 1 1    6   33    2 o  105.110   1.6740  110.760   3.4435  111.289   4.4399  109.961   5.4550  105.440   2.1054  104.780   2.6031 0.6594467 3.347954 
1 1 1    6   33    3 o  178.019   1.3981  317.167   4.9772  323.363   7.0747  311.095   7.0034  179.741   1.9680  176.297   1.9862 3.444107 2.796121 
1 1 1    6   33    4 o   87.106   1.5791   75.977   2.7504   76.989   3.8716   74.946   3.9080   87.693   2.2075   86.519   2.2585 1.173698 3.158113 
1 1 1    6   33    5 o   75.380   1.6854   56.515   2.5322   51.581   3.4227   62.480   3.7637   71.771   2.3845   78.990   2.3824 -7.219337 3.370709 
1 1 1    6   33    6 o  149.011   1.4580  223.115   4.3213  231.672   5.8815  213.077   6.3701  152.137   1.9329  145.885   2.1832 6.252045 2.915967 
1 1 1    6   33    7 o   35.220   3.9864   12.299   2.7085   15.412   4.2754   10.212   3.5005   39.111   5.4657   31.330   5.8045 7.780128 7.972842 
1 1 1    6   33    8 o  106.702   1.4423  114.065   3.0753  117.206   4.3039  110.788   4.3958  108.207   1.9887  105.197   2.0893 3.009636 2.884510 
1 1 1    6   33    9 o   80.235   2.5715   64.655   3.5029   64.706   4.0085   64.489   7.2054   80.375   2.4936   80.095   4.4981 0.2803574 5.143026 
1 1 1    6   33   10 o  121.064   1.4349  144.459   3.3625  155.534   5.5884  138.174   4.2099  124.630   2.2420  117.497   1.7915 7.132912 2.869830 
1 1 1    6   33   11 o   87.265   1.7508   77.375   2.8058   79.123   3.3785   73.489   5.0370   88.907   1.9000   85.624   2.9414 3.283432 3.501675 
1 1 1    6   33   12 o  113.740   2.3029  129.972   5.1939  128.147   7.8466  131.395   6.9291  113.004   3.4718  114.475   3.0265 -1.471451 4.605781 
1 1 1    6   33   13 o  104.073   2.1985  111.095   4.3239  100.778   7.2564  116.774   5.3841  100.186   3.6214  107.959   2.4936 -7.772537 4.396916 
1 1 1    6   33   14 o  101.197   2.1960  103.596   4.2751   99.484   7.0160  106.024   5.3916   99.541   3.5242  102.853   2.6210 -3.312302 4.391997 
1 1 1    6   33   15 o  196.812   1.9374  387.572   7.2756  390.935   12.319  385.771   9.0162  197.391   3.1204  196.233   2.2973 1.158127 3.874861 
1 1 1    6   33   16 o  164.205   1.9321  268.357   6.0440  276.774   10.324  263.967   7.4552  166.088   3.1079  162.322   2.2964 3.765350 3.864261 
1 1 1    6   33   17 o  130.924   2.1183  170.967   5.3015  175.082   8.9724  168.760   6.5714  132.074   3.3967  129.774   2.5318 2.300079 4.236521 
1 1 1    6   33   18 o  195.191   1.9974  382.007   7.4322  382.103   12.582  381.956   9.2109  195.130   3.2240  195.252   2.3587 -0.1221619 3.994736 
1 1 1    6   33   19 o   18.209   5.4167  -1.6646   3.4336   4.0090   5.7742  -4.7682   4.2707   23.284   8.8908   13.135   6.1900 10.14880 10.83344 
1 1 1    6   33   20 o   59.350   4.8384   38.464   5.3340   47.082   6.9623   26.217   8.2996   68.232   5.1019   50.468   8.2226 17.76435 9.676808 
1 1 1    6   33   21 o   47.986   4.9336   23.600   4.7164   24.525   6.4768   22.555   6.8817   49.044   6.6031   46.928   7.3323 2.116024 9.867262 
1 1 1    6   33   22 o   61.456   3.4195   38.432   4.0548   37.286   6.6211   39.119   5.1291   60.623   5.4609   62.289   4.1172 -1.665352 6.839053 
1 1 1    6   33   23 o   37.199   5.4570   14.012   3.7854   17.613   6.4821   12.148   4.6631   40.587   8.2722   33.810   7.1196 6.776833 10.91407 
1 1 1    6   33   24 o   57.362   4.6309   33.861   4.2789   33.333   9.3920   33.999   4.8067   56.685   8.2844   58.038   4.1410 -1.353725 9.261709 
1 1 1    6   33   25 o  106.343   2.4518  116.280   4.8697  107.111   8.3964  120.927   5.9778  102.969   4.0772  109.717   2.7242 -6.747711 4.903523 
1 1 1    6   33   26 o  121.728   2.3511  147.277   5.5536  157.975   9.1603  141.059   6.9835  125.068   3.6621  118.387   2.9494 6.680786 4.702136 
1 1 1    6   33   27 o   63.645   4.3223   41.305   4.2929   42.667   9.9211   40.991   4.7618   63.653   7.7931   63.636   3.7414 0.1664734E-01 8.644691 
1 1 1    6   33   28 o   86.408   2.5455   74.939   4.1572   77.514   7.2166   73.660   5.0858   87.345   4.1311   85.471   2.9752 1.873695 5.090944 
1 1 1    6   33   29 o   82.245   2.8393   66.187   4.5660   81.862   7.4840   56.893   5.7627   89.650   4.1740   74.839   3.8501 14.81050 5.678505 
1 1 1    6   33   30 o   70.200   3.2500   52.270   4.3844   42.686   6.8086   59.061   5.7308   64.219   5.3011   76.182   3.7613 -11.96288 6.499924 
1 1 1    6   33   31 o   79.475   3.1494   64.938   5.0013   62.209   7.1024   67.622   7.0439   77.763   4.5667   81.187   4.3381 -3.423676 6.298712 
1 1 1    6   33   32 o   50.874   4.0984   25.295   4.0147   36.169   6.8659   19.645   4.9489   58.548   5.8635   43.201   5.7278 15.34727 8.196820 
1 1 1    6   33   33 o   43.072   5.7995   14.866   4.3597   37.453   9.5158   8.8653   4.9047   58.207   8.1741   27.938   8.2292 30.26954 11.59895 
1 1 1    6   33   34 o   36.925   6.5655   12.053   4.1225   26.829   9.5120   8.6356   4.5744   46.497   10.479   27.353   7.9124 19.14410 13.13095 
1 1 1    6   33   35 o   52.942   6.2455   0.0000   0.0000  ?   ?    30.492   6.6130  ?   ?    52.942   6.2455      ?      ? 
1 1 1    6   33   36 o   24.932   7.1151   6.0468   5.2148   6.8909   9.1676   5.6431   6.3405   26.236   10.816   23.627   9.2479 2.609524 14.23021 
1 1 1    6   33   37 o   19.493   6.3957  -3.2690   6.1121  -8.1391   9.1148   0.7102   8.2390   17.949   8.6376   21.037   9.4345 -3.088245 12.79132 
1 1 1    6   33   38 o   15.741   5.4438 -12.4688   5.8011  -4.4366   8.2723 -20.2409   8.1372   18.157   8.5737   13.324   6.7104 4.832287 10.88752 
1 1 1    6   33   39 o   20.965   6.6320   0.7133   5.9551   5.9344   8.2341  -5.0125   8.6230   23.769   10.049   18.162   8.6573 5.606421 13.26400 
1 1 1    6   33   40 o   21.133   9.4824   2.0867   8.3326   2.0867   8.3326  ?   ?    21.133   9.4824  ?   ?       ?      ? 
1 1 1    6   33   41 o   21.850   6.7345   3.1033   5.7796  -2.4041   7.9023   9.4376   8.4749   18.095   8.4971   25.604   10.450 -7.508844 13.46897 
1 1 1    6   34    0 o  196.106   2.0402  385.349   7.9914  382.252   11.509  388.232   11.105  195.337   2.9474  196.874   2.8217 0.000000 0.000000 
1 1 1    6   34    1 o  105.274   1.5271  110.969   3.2149  112.012   4.5317  109.913   4.5615  105.773   2.1422  104.775   2.1768 0.9976807 3.054108 
1 1 1    6   34    2 f   59.175   2.1597   35.262   2.5436   38.465   3.5520   31.890   3.6442   61.954   2.8666   56.395   3.2309 5.558907 4.319318 
1 1 1    6   34    3 o  124.521   1.4473  155.278   3.6026  157.376   5.0388  153.084   5.1529  125.384   2.0093  123.658   2.0835 1.726387 2.894581 
1 1 1    6   34    4 o   53.942   2.3874   29.434   2.5452   31.153   3.4120   27.279   3.8218   55.746   3.0603   52.137   3.6651 3.608681 4.774751 
1 1 1    6   34    5 o  121.435   1.4803  147.960   3.5820  151.921   4.8993  143.412   5.2502  123.192   1.9885  119.679   2.1934 3.513176 2.960624 
1 1 1    6   34    6 o  106.114   1.4910  112.634   3.1620  110.203   4.3716  115.300   4.5792  104.916   2.0834  107.312   2.1336 -2.395889 2.982060 
1 1 1    6   34    7 o   33.786   3.6841   11.383   2.3952   14.714   3.6910   8.9606   3.1481   38.235   4.8267   29.336   5.5672 8.899622 7.368232 
1 1 1    6   34    8 o  128.518   1.6351  164.208   4.0495  169.904   6.7461  161.000   5.0631  130.222   2.5902  126.813   1.9963 3.408981 3.270228 
1 1 1    6   34    9 f   85.498   1.9645   72.272   3.1828   76.354   5.5277   70.247   3.8929   87.250   3.1677   83.746   2.3242 3.504349 3.928942 
1 1 1    6   34   10 o   50.850   2.3196   25.991   2.3368   25.590   3.5425   26.299   3.1092   50.490   3.5081   51.210   3.0358 -0.7193298 4.639248 
1 1 1    6   34   11 o  156.343   1.6828  248.307   4.7060  252.704   5.5580  237.170   8.8450  158.888   1.7490  153.797   2.8756 5.090576 3.365699 
1 1 1    6   34   12 o   35.158   5.3435   12.822   3.5433   13.998   5.8687   12.147   4.4448   36.298   8.2664   34.017   6.7735 2.281349 10.68708 
1 1 1    6   34   13 o  225.400   2.0024  508.598   8.5936  512.336   14.612  506.622   10.625  225.936   3.2338  224.864   2.3626 1.072739 4.004886 
1 1 1    6   34   14 o   46.674   3.9967   21.777   3.6192   23.006   5.9531   21.057   4.5584   47.652   6.2465   45.697   4.9876 1.955227 7.993404 
1 1 1    6   34   15 o  149.941   1.9853  226.328   5.6487  222.389   9.6132  228.405   6.9809  148.880   3.2285  151.003   2.3115 -2.122055 3.970690 
1 1 1    6   34   16 o   59.602   3.2082   35.445   3.7110   37.147   6.0899   34.440   4.6803   60.682   5.0179   58.522   3.9988 2.159447 6.416330 
1 1 1    6   34   17 o  136.527   2.0642  188.850   5.3482  181.325   9.0426  192.899   6.6327  134.334   3.3657  138.720   2.3907 -4.385544 4.128368 
1 1 1    6   34   18 o  102.873   3.2364  109.749   5.9384  100.110   11.057  113.656   7.0399   99.389   5.5627  106.357   3.3096 -6.967964 6.472762 
1 1 1    6   34   19 o  106.478   2.3562  115.471   4.8393  107.826   7.8271  120.202   6.1571  103.512   3.7808  109.445   2.8129 -5.932831 4.712381 
1 1 1    6   34   20 o   32.323   6.6366   11.005   4.5076   10.050   5.9506   12.291   6.9049   30.799   9.0618   33.847   9.6986 -3.047874 13.27319 
1 1 1    6   34   21 o   61.219   3.5096   37.867   4.0428   38.154   7.0353   37.726   4.9399   61.266   5.7416   61.173   4.0377 0.9305954E-01 7.019196 
1 1 1    6   34   22 o   42.094   5.2676   19.622   4.1321   13.811   6.3600   23.867   5.4357   35.734   8.9178   48.454   5.6092 -12.71915 10.53515 
1 1 1    6   34   23 o   71.234   3.8428   53.803   4.6158   47.424   9.2480   55.920   5.3266   67.963   6.8037   74.505   3.5747 -6.542244 7.685628 
1 1 1    6   34   24 o   89.099   2.7268   78.233   4.7164   88.101   7.8393   72.635   5.9046   93.314   4.2005   84.884   3.4780 8.429970 5.453522 
1 1 1    6   34   25 o   28.896   6.4265   8.9002   4.0145   8.3646   6.9996   9.1627   4.9005   28.738   9.9621   29.054   8.1215 -0.3160725 12.85304 
1 1 1    6   34   26 o   51.718   4.7570   23.184   4.1323   37.298   9.4531   19.850   4.5945   59.415   7.9551   44.021   5.2185 15.39413 9.514052 
1 1 1    6   34   27 o   84.266   2.7170   71.081   4.2547   74.655   7.6560   69.484   5.1178   85.563   4.4739   82.969   3.0842 2.594215 5.433949 
1 1 1    6   34   28 o   35.279   5.4715   14.202   3.5790   11.419   6.4130   15.461   4.3132   31.885   9.4155   38.673   5.5765 -6.787800 10.94299 
1 1 1    6   34   29 o   21.737   5.9150   3.9506   3.5150   3.6531   5.9458   4.1104   4.3581   22.313   8.8882   21.160   7.8070 1.153648 11.83005 
1 1 1    6   34   30 o   80.137   3.1107   65.854   4.9779   67.224   7.2733   64.646   6.8274   80.874   4.4967   79.400   4.2993 1.473579 6.221330 
1 1 1    6   34   31 o   63.398   3.4105   40.996   4.2235   45.068   6.8659   38.518   5.3569   65.684   5.2265   61.112   4.3829 4.572025 6.820976 
1 1 1    6   34   32 o   28.069   6.6610   4.6146   4.3138   18.250   8.7843   0.2814   4.9520   38.464   10.913   17.674   7.6408 20.79073 13.32191 
1 1 1    6   34   33 o   99.260   3.3693   95.159   5.4844  117.179   12.351   89.751   6.1210  104.753   5.8953   93.767   3.2639 10.98637 6.738528 
1 1 1    6   34   34 f   20.655   8.0323   0.0000   0.0000  ?   ?    3.8800   4.7673  ?   ?    20.655   8.0323      ?      ? 
1 1 1    6   34   35 o   69.371   4.0858   0.0000   0.0000  ?   ?    50.038   5.6687  ?   ?    69.371   4.0858      ?      ? 
1 1 1    6   34   36 o   19.391   8.2897   0.0000   0.0000  ?   ?    1.9509   5.7111  ?   ?    19.391   8.2897      ?      ? 
1 1 1    6   34   37 f   20.853   9.4989   0.0000   0.0000  ?   ?    0.2824   8.7781  ?   ?    20.853   9.4989      ?      ? 
1 1 1    6   34   38 o   55.790   5.9768   38.558   6.6592   40.875   9.4835   36.305   9.3530   57.745   8.2115   53.834   8.6869 3.910732 11.95368 
1 1 1    6   34   39 o   19.180   6.2534  -1.6530   5.7324   2.5199   7.9101  -6.2684   8.3189   21.106   9.3644   17.254   8.2904 3.852589 12.50686 
1 1 1    6   34   40 o   21.113   9.6085   1.9269   8.9355   1.9269   8.9355  ?   ?    21.113   9.6085  ?   ?       ?      ? 
1 1 1    6   35    0 o   20.309   7.2003   6.0610   3.5230   7.1532   5.4202   5.2620   4.6359   21.836   10.639   18.782   9.7045 0.000000 0.000000 
1 1 1    6   35    1 o  126.180   2.0216  161.744   4.4636  164.107   5.2017  155.144   8.6925  128.027   2.0315  124.333   3.4957 3.693604 4.043101 
1 1 1    6   35    2 o  118.327   1.5841  140.303   3.7266  140.977   5.0115  139.469   5.5736  118.655   2.1118  117.999   2.3617 0.6555710 3.168185 
1 1 1    6   35    3 o  170.219   1.5072  289.659   5.0894  286.443   6.7609  293.863   7.7314  169.145   1.9986  171.294   2.2568 -2.148575 3.014492 
1 1 1    6   35    4 o  178.876   1.4373  320.358   5.1376  320.114   7.1196  320.622   7.4211  178.809   1.9908  178.942   2.0736 -0.1326752 2.874571 
1 1 1    6   35    5 o  155.397   1.4035  241.601   4.3597  236.729   6.0449  246.882   6.2938  153.768   1.9656  157.027   2.0040 -3.259064 2.807083 
1 1 1    6   35    6 o  101.390   1.5644  102.961   3.1722  103.890   4.4854  102.031   4.4870  101.848   2.2020  100.931   2.2228 0.9169464 3.128835 
1 1 1    6   35    7 o  153.062   1.4896  233.805   4.5329  241.807   6.8410  227.543   6.0521  155.379   2.2014  150.746   2.0074 4.632263 2.979211 
1 1 1    6   35    8 o  109.098   1.6683  117.095   3.5348  128.041   5.8410  110.769   4.4402  113.029   2.5838  105.168   2.1110 7.860420 3.336561 
1 1 1    6   35    9 o  168.459   1.6382  282.510   5.3352  291.259   8.8121  277.448   6.7034  170.466   2.5847  166.451   2.0136 4.015045 3.276498 
1 1 1    6   35   10 o  144.201   1.5585  208.360   4.4885  209.637   6.1982  206.952   6.5087  144.673   2.1421  143.730   2.2642 0.9427032 3.116955 
1 1 1    6   35   11 o  167.775   1.5895  282.302   5.3248  289.050   7.3776  274.964   7.6931  169.880   2.1714  165.670   2.3218 4.209869 3.178952 
1 1 1    6   35   12 o  106.208   1.5646  110.888   3.0565  107.801   3.6391  118.281   5.6317  103.776   1.7533  108.641   2.5919 -4.864204 3.129241 
1 1 1    6   35   13 o   89.733   2.4642   80.463   4.2122   82.089   7.1762   79.608   5.2027   90.368   3.9705   89.098   2.9196 1.270027 4.928431 
1 1 1    6   35   14 o   65.430   3.1357   43.980   3.9014   40.272   6.4772   46.091   4.8874   63.140   5.1292   67.720   3.6085 -4.580109 6.271375 
1 1 1    6   35   15 o   42.479   4.6553   19.118   3.7247   16.418   5.7988   21.015   4.8597   39.398   7.6316   45.560   5.3333 -6.161526 9.310525 
1 1 1    6   35   16 o   55.014   3.9067   31.481   4.1405   22.109   5.9003   40.575   5.8118   46.618   6.3284   63.411   4.5826 -16.79314 7.813397 
1 1 1    6   35   17 o  111.340   2.6734   0.0000   0.0000  ?   ?   124.360   5.9530  ?   ?   111.340   2.6734      ?      ? 
1 1 1    6   35   18 o   29.206   5.9649   7.8807   3.5932   13.227   6.2962   5.2985   4.3757   35.036   8.9515   23.376   7.8862 11.66014 11.92981 
1 1 1    6   35   19 o   60.464   3.6705   37.523   4.3463   34.406   6.7046   39.782   5.7082   58.177   5.7623   62.751   4.5483 -4.573643 7.341045 
1 1 1    6   35   20 o  111.324   2.2897  127.736   4.8358  114.088   8.0094  135.566   6.0664  106.421   3.7631  116.227   2.6097 -9.806366 4.579464 
1 1 1    6   35   21 o   97.628   2.3021   96.222   4.3587   94.445   7.0535   97.320   5.5439   96.824   3.6425   98.432   2.8161 -1.608452 4.604123 
1 1 1    6   35   22 o   20.201   5.7617   2.1879   3.5551   0.5392   5.8971   3.1292   4.4558   19.954   8.4736   20.447   7.8094 -0.4928837 11.52342 
1 1 1    6   35   23 o   58.199   3.7033   34.681   4.2710   33.617   6.4334   35.520   5.7111   57.312   5.6126   59.087   4.8328 -1.774872 7.406578 
1 1 1    6   35   24 f   92.036   4.1447   85.968   7.6292   85.968   7.6292  ?   ?    92.036   4.1447  ?   ?       ?      ? 
1 1 1    6   35   25 o   96.899   2.4668   92.540   4.3959  101.086   8.1359   89.017   5.2241   99.782   4.0768   94.016   2.7783 5.765999 4.933519 
1 1 1    6   35   26 o   29.730   6.2700   10.541   3.9246   4.4590   8.5396   12.169   4.4189   25.921   10.520   33.538   6.8248 -7.617569 12.54003 
1 1 1    6   35   27 o  113.866   2.2729  133.430   4.8404  124.572   8.3508  137.913   5.9401  110.722   3.7710  117.009   2.5383 -6.287254 4.545744 
1 1 1    6   35   28 o   33.297   6.5422   13.556   4.4879   9.1370   8.3004   15.382   5.3350   29.309   10.779   37.284   7.4178 -7.975010 13.08434 
1 1 1    6   35   29 o   90.726   2.9628   84.592   5.3462   81.867   7.9113   86.882   7.2528   89.247   4.4322   92.206   3.9329 -2.958733 5.925601 
1 1 1    6   35   30 o   61.311   3.6155   39.293   4.2534   38.783   7.0473   39.585   5.3345   60.633   5.8115   61.990   4.3027 -1.357277 7.230961 
1 1 1    6   35   31 o   40.820   5.0829   18.523   3.8893   17.504   6.3418   19.138   4.9239   39.050   8.3624   42.590   5.7805 -3.540253 10.16581 
1 1 1    6   35   32 o   40.931   6.1983   16.744   4.4046   27.898   9.0484   13.281   5.0423   47.894   9.7846   33.969   7.6117 13.92438 12.39664 
1 1 1    6   35   33 o   40.894   6.1172   16.417   4.2696   29.158   9.0846   12.805   4.8371   48.586   9.6923   33.203   7.4659 15.38315 12.23436 
1 1 1    6   35   34 o   32.395   7.6347   0.0000   0.0000  ?   ?    12.348   4.8713  ?   ?    32.395   7.6347      ?      ? 
1 1 1    6   35   35 o   21.599   8.7333   0.0000   0.0000  ?   ?    4.2850   5.8541  ?   ?    21.599   8.7333      ?      ? 
1 1 1    6   35   36 o   22.969   8.8371   0.0000   0.0000  ?   ?    6.0506   5.7383  ?   ?    22.969   8.8371      ?      ? 
1 1 1    6   35   37 o   51.875   6.0981   0.0000   0.0000  ?   ?    30.262   6.3268  ?   ?    51.875   6.0981      ?      ? 
1 1 1    6   35   38 o   27.532   9.1691   0.0000   0.0000  ?   ?    10.228   5.9152  ?   ?    27.532   9.1691      ?      ? 
1 1 1    6   35   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   36    0 o   60.667   4.7781   37.626   5.7268   37.626   5.7268   37.626   5.7268   60.667   4.7781   60.667   4.7781 0.000000 0.000000 
1 1 1    6   36    1 o  202.074   1.6705  408.763   6.7478  398.094   9.3611  420.303   9.7355  199.334   2.3481  204.814   2.3767 -5.479996 3.340981 
1 1 1    6   36    2 o   98.918   1.8225   97.718   3.5266   96.403   4.5233   99.757   5.6317   98.095   2.3056   99.741   2.8231 -1.646141 3.644968 
1 1 1    6   36    3 f   54.618   2.4477   29.997   2.6699   31.382   3.7422   28.561   3.8104   55.911   3.3466   53.325   3.5728 2.585869 4.895397 
1 1 1    6   36    4 o  133.660   1.4590  178.918   3.8998  179.214   5.4830  178.615   5.5480  133.773   2.0494  133.546   2.0772 0.2265472 2.917969 
1 1 1    6   36    5 o   64.292   2.1744   41.580   2.7849   40.073   4.0812   42.893   3.8096   63.189   3.2293   65.396   2.9127 -2.207588 4.348860 
1 1 1    6   36    6 o  120.655   1.5517  145.131   3.7345  155.303   5.5349  136.631   5.0597  124.515   2.2226  116.795   2.1661 7.720161 3.103487 
1 1 1    6   36    7 o   38.203   3.1920   14.704   2.4264   12.827   3.3862   16.686   3.4786   35.682   4.7450   40.725   4.2708 -5.043537 6.383965 
1 1 1    6   36    8 o   62.415   2.0837   39.094   2.5988   40.003   3.6284   38.137   3.7241   63.164   2.8722   61.665   3.0196 1.499565 4.167401 
1 1 1    6   36    9 o   90.990   2.2540   81.768   3.5913   85.744   7.1430   80.423   4.1545   92.377   3.8662   89.602   2.3183 2.775391 4.508005 
1 1 1    6   36   10 o   79.487   1.8971   63.344   3.0133   63.214   4.3501   63.463   4.1779   79.405   2.7392   79.570   2.6253 -0.1647263 3.794137 
1 1 1    6   36   11 o   59.704   2.3490   34.976   2.6205   33.578   3.1536   38.096   4.7106   57.862   2.7250   61.546   3.8269 -3.683434 4.697968 
1 1 1    6   36   12 o  181.352   1.5505  328.853   5.5619  324.819   7.3200  334.362   8.5550  180.066   2.0326  182.638   2.3421 -2.572296 3.101065 
1 1 1    6   36   13 o   75.698   2.6794   56.615   3.9348   61.871   6.5190   53.604   4.9352   78.363   4.1595   73.033   3.3787 5.330101 5.358819 
1 1 1    6   36   14 o  105.824   2.2585  113.172   4.6235  109.714   7.5055  115.286   5.8695  104.452   3.5928  107.197   2.7377 -2.745209 4.517000 
1 1 1    6   36   15 o  102.928   2.4428  106.934   4.9891  102.941   7.4607  110.163   6.7101  101.144   3.6882  104.712   3.2041 -3.568062 4.885545 
1 1 1    6   36   16 o  121.399   2.3700  148.429   5.7331  145.076   8.4247  151.321   7.8243  120.089   3.5077  122.710   3.1881 -2.621155 4.740067 
1 1 1    6   36   17 o   48.996   5.6026   23.704   4.6732   28.191   9.4922   22.269   5.3690   51.185   9.6262   46.806   5.7354 4.378712 11.20527 
1 1 1    6   36   18 o  142.491   2.0758  203.888   5.6400  204.156   9.5444  203.745   6.9911  142.467   3.3497  142.516   2.4527 -0.4898071E-01 4.151678 
1 1 1    6   36   19 o   28.335   6.3336   7.6520   4.1352   12.093   6.3542   4.3891   5.4464   33.446   9.2111   23.223   8.6956 10.22317 12.66721 
1 1 1    6   36   20 o  116.414   2.9608  143.349   5.7082  125.509   11.727  148.888   6.5345  111.080   5.2786  121.749   2.6836 -10.66965 5.921617 
1 1 1    6   36   21 o   32.380   5.8168   11.921   3.8290   8.0845   6.1586   14.339   4.8887   28.063   9.3559   36.697   6.9143 -8.633436 11.63355 
1 1 1    6   36   22 o  139.335   2.2244  191.297   5.9975  213.047   10.035  179.212   7.4805  145.238   3.4547  133.432   2.8031 11.80586 4.448879 
1 1 1    6   36   23 o   61.186   3.5138   37.622   4.2163   41.499   6.7802   35.177   5.3838   63.613   5.3292   58.759   4.5813 4.854355 7.027682 
1 1 1    6   36   24 o   19.927   5.6348   2.2703   3.5334  -2.8629   6.4188   4.5021   4.2324   18.074   8.2035   21.780   7.7270 -3.705641 11.26965 
1 1 1    6   36   25 o   48.961   6.0533   33.457   4.0506   16.245   9.4637   37.317   4.4819   37.278   11.529   60.644   3.6953 -23.36528 12.10660 
1 1 1    6   36   26 o   24.652   5.9643   6.2756   3.7069   3.0187   5.7926   8.5344   4.8241   21.573   8.7019   27.731   8.1591 -6.157694 11.92869 
1 1 1    6   36   27 o   31.219   6.1090   10.724   3.9630   14.308   6.1195   8.1349   5.2009   35.366   8.7000   27.072   8.5785 8.294439 12.21804 
1 1 1    6   36   28 o   51.531   4.3146   28.128   4.4349   26.485   6.3600   29.683   6.1874   49.939   6.3677   53.123   5.8236 -3.183723 8.629144 
1 1 1    6   36   29 o   75.824   2.9377   57.747   4.3108   64.274   7.2039   54.106   5.3805   78.877   4.5665   72.772   3.6968 6.104691 5.875352 
1 1 1    6   36   30 o   42.920   5.9233   18.576   4.3635   27.382   8.9504   15.831   4.9976   48.033   9.6567   37.806   6.8624 10.22619 11.84669 
1 1 1    6   36   31 o   74.647   3.8403   59.233   4.8919   58.850   9.8647   59.358   5.6334   73.331   6.7261   75.963   3.7080 -2.631218 7.680526 
1 1 1    6   36   32 o   17.338   5.6537  -2.0945   4.2444  -6.0016   8.3180  -0.7191   4.9352   18.196   8.5939   16.481   7.3487 1.714535 11.30743 
1 1 1    6   36   33 o   63.409   4.2496   0.0000   0.0000  ?   ?    41.989   5.3893  ?   ?    63.409   4.2496      ?      ? 
1 1 1    6   36   34 o   43.184   5.8289   0.0000   0.0000  ?   ?    20.449   5.0343  ?   ?    43.184   5.8289      ?      ? 
1 1 1    6   36   35 o   56.170   5.7858   0.0000   0.0000  ?   ?    34.955   6.4998  ?   ?    56.170   5.7858      ?      ? 
1 1 1    6   36   36 o   33.718   8.7842   0.0000   0.0000  ?   ?    14.796   5.9823  ?   ?    33.718   8.7842      ?      ? 
1 1 1    6   36   37 o   21.148   8.7642   0.0000   0.0000  ?   ?    4.2929   6.0658  ?   ?    21.148   8.7642      ?      ? 
1 1 1    6   36   38 o   21.639   8.8589   0.0000   0.0000  ?   ?    5.0930   6.1086  ?   ?    21.639   8.8589      ?      ? 
1 1 1    6   37    0 o   13.245   5.9375   0.4837   3.2164   2.6165   5.2065  -0.8325   4.0902   15.572   9.3905   10.918   7.2688 0.000000 0.000000 
1 1 1    6   37    1 o  157.303   1.4643  247.781   4.6067  247.524   6.4851  248.042   6.5450  157.222   2.0624  157.385   2.0793 -0.1626282 2.928630 
1 1 1    6   37    2 o  102.996   1.7540  106.128   3.5972  107.986   5.3648  104.610   4.8487  103.805   2.5841  102.187   2.3725 1.618362 3.508004 
1 1 1    6   37    3 o  128.413   1.7145  165.511   4.3233  163.640   6.7717  166.799   5.6172  127.776   2.6498  129.051   2.1763 -1.275368 3.428993 
1 1 1    6   37    4 f   91.025   1.9144   82.380   3.4436   87.317   5.3601   78.910   4.4937   93.314   2.8720   88.736   2.5321 4.578384 3.828846 
1 1 1    6   37    5 o   95.581   1.6870   91.517   3.2237   90.756   4.4883   92.329   4.6331   95.172   2.3580   95.990   2.4133 -0.8170547 3.374072 
1 1 1    6   37    6 o  154.219   1.4565  238.365   4.4894  244.492   6.2943  232.021   6.4052  156.242   2.0143  152.195   2.1043 4.047485 2.912939 
1 1 1    6   37    7 o   40.565   3.4221   16.656   2.6923   22.384   3.9509   11.691   3.6786   47.143   4.1903   33.988   5.4115 13.15419 6.844230 
1 1 1    6   37    8 o  161.228   1.4368  260.477   4.6317  264.685   6.5127  256.171   6.5885  162.550   2.0033  159.906   2.0601 2.643723 2.873540 
1 1 1    6   37    9 o  132.174   1.5842  175.892   4.1348  180.546   5.4725  169.702   6.3119  134.245   2.0382  130.102   2.4257 4.143265 3.168381 
1 1 1    6   37   10 o   50.125   3.4674   24.905   2.9451   26.303   6.1526   24.489   3.3544   50.886   6.0454   49.363   3.3976 1.522671 6.934800 
1 1 1    6   37   11 o  134.935   1.6721  183.488   4.4834  193.332   6.1116  172.017   6.5971  138.897   2.2000  130.973   2.5185 7.923523 3.344105 
1 1 1    6   37   12 o   71.133   2.2823   51.580   3.1250   53.783   3.9668   47.976   5.0736   73.214   2.7090   69.051   3.6738 4.162598 4.564581 
1 1 1    6   37   13 o   94.065   2.5423   90.104   4.6726   83.567   7.2897   94.663   6.0876   91.064   4.0025   97.065   3.1358 -6.000931 5.084608 
1 1 1    6   37   14 o   43.742   6.0301   25.294   4.1254   11.854   8.9055   28.966   4.6550   33.914   11.250   53.571   4.3448 -19.65644 12.06025 
1 1 1    6   37   15 o   99.228   2.3758   99.973   4.5990   94.491   7.2498  103.664   5.9493   96.862   3.7423  101.594   2.9279 -4.732208 4.751613 
1 1 1    6   37   16 o   79.399   3.7027   61.333   5.1943   69.657   10.359   58.537   6.0036   82.603   6.2705   76.196   3.9395 6.406609 7.405324 
1 1 1    6   37   17 o  123.314   2.1538  153.250   5.0832  151.516   8.5044  154.214   6.3405  122.675   3.4662  123.953   2.5576 -1.278473 4.307686 
1 1 1    6   37   18 o   55.297   3.7791   29.719   4.0361   36.596   6.8765   26.105   4.9851   59.882   5.7418   50.712   4.9151 9.169941 7.558208 
1 1 1    6   37   19 o   54.679   4.8765   31.262   4.5900   30.179   9.1196   31.629   5.3119   53.568   8.5122   55.791   4.7605 -2.223026 9.752981 
1 1 1    6   37   20 o   71.020   3.2232   51.270   4.4517   51.454   7.1884   51.155   5.6699   70.984   5.0634   71.057   3.9897 -0.7357025E-01 6.446355 
1 1 1    6   37   21 o   76.929   3.0112   60.447   4.5299   58.592   7.1391   61.697   5.8609   75.800   4.7092   78.059   3.7542 -2.258629 6.022472 
1 1 1    6   37   22 o   52.311   3.8831   29.526   3.7295   24.279   6.3815   32.248   4.5961   48.279   6.6090   56.342   4.0788 -8.063171 7.766282 
1 1 1    6   37   23 o   78.798   2.7454   63.586   4.0918   61.468   6.9688   64.701   5.0549   77.579   4.4914   80.016   3.1587 -2.436836 5.490883 
1 1 1    6   37   24 o   24.665   5.7464   4.6130   3.3770   11.368   5.8991   1.3204   4.1186   31.767   8.9206   17.564   7.2463 14.20296 11.49286 
1 1 1    6   37   25 o   75.566   2.8104   59.691   3.9757   54.313   6.7853   62.502   4.9060   72.604   4.6728   78.528   3.1237 -5.923706 5.620773 
1 1 1    6   37   26 o   48.913   3.8922   24.259   3.6572   27.367   6.2334   22.628   4.5161   51.007   6.1103   46.818   4.8230 4.188721 7.784405 
1 1 1    6   37   27 o   62.294   3.6951   40.354   4.5806   42.323   6.8891   38.794   6.1326   63.549   5.4203   61.040   5.0234 2.509113 7.390151 
1 1 1    6   37   28 f   76.088   2.9459   59.273   4.3068   60.233   7.1781   58.734   5.3835   76.288   4.7046   75.888   3.5470 0.4000092 5.891864 
1 1 1    6   37   29 o   50.339   5.4621   29.829   4.5472   25.190   8.6819   31.582   5.3379   45.673   9.7875   55.005   4.8522 -9.331749 10.92423 
1 1 1    6   37   30 o   71.379   3.9130   50.108   4.8829   63.636   10.072   45.952   5.5829   76.234   6.6060   66.525   4.1961 9.708420 7.826042 
1 1 1    6   37   31 o   48.562   5.7785   29.396   4.5437   23.244   8.8638   31.589   5.2919   42.385   10.498   54.739   4.8338 -12.35415 11.55701 
1 1 1    6   37   32 o   78.023   3.6232   0.0000   0.0000  ?   ?    62.900   5.6538  ?   ?    78.023   3.6232      ?      ? 
1 1 1    6   37   33 o   65.125   4.0587   0.0000   0.0000  ?   ?    44.452   5.2864  ?   ?    65.125   4.0587      ?      ? 
1 1 1    6   37   34 o   31.649   8.8328   0.0000   0.0000  ?   ?    13.042   5.8012  ?   ?    31.649   8.8328      ?      ? 
1 1 1    6   37   35 o   24.587   9.0945   0.0000   0.0000  ?   ?    7.6136   5.9215  ?   ?    24.587   9.0945      ?      ? 
1 1 1    6   37   36 o   32.185   8.7838   0.0000   0.0000  ?   ?    13.682   5.8104  ?   ?    32.185   8.7838      ?      ? 
1 1 1    6   37   37 o   12.918   6.3621   0.0000   0.0000  ?   ?   -9.4122   5.8574  ?   ?    12.918   6.3621      ?      ? 
1 1 1    6   38    0 o   90.976   2.6158   83.592   4.7322   78.938   6.7733   88.031   6.6142   88.456   3.8443   93.495   3.5483 0.000000 0.000000 
1 1 1    6   38    1 o   93.805   2.2296   84.411   3.9007   99.327   7.1452   78.078   4.6556   99.382   3.5948   88.228   2.6384 11.15487 4.459127 
1 1 1    6   38    2 o   19.597   5.0573   2.7861   2.7072   5.1625   3.8875   0.5484   3.7723   22.803   7.4333   16.391   6.8593 6.411688 10.11453 
1 1 1    6   38    3 o  121.120   1.7217  146.791   4.0761  145.730   5.2281  148.435   6.5092  120.595   2.1676  121.645   2.6755 -1.049255 3.443380 
1 1 1    6   38    4 o   81.087   1.9053   65.674   3.0805   58.977   4.2183   73.326   4.5094   76.671   2.7509   85.502   2.6370 -8.830551 3.810656 
1 1 1    6   38    5 o   95.059   1.8042   90.557   3.4290   93.258   4.9233   88.011   4.7786   96.435   2.5527   93.683   2.5504 2.752029 3.608426 
1 1 1    6   38    6 o  122.946   1.7876  149.940   4.2815  158.671   6.9716  144.654   5.4252  125.754   2.7719  120.139   2.2579 5.615524 3.575119 
1 1 1    6   38    7 f  173.046   1.5550  300.316   5.3644  297.212   7.8875  302.987   7.3173  172.197   2.2902  173.894   2.1039 -1.696823 3.109953 
1 1 1    6   38    8 f   69.602   2.0905   48.520   2.9043   50.471   4.2708   46.842   3.9613   70.895   3.0121   68.309   2.8996 2.586258 4.180927 
1 1 1    6   38    9 f   31.709   4.1802   10.605   2.5549   8.9529   3.8123   11.951   3.4423   29.052   6.6943   34.365   5.0084 -5.313145 8.360489 
1 1 1    6   38   10 o   65.793   2.0119   43.617   2.6304   45.053   3.5601   41.892   3.9034   67.006   2.6566   64.580   3.0221 2.426483 4.023750 
1 1 1    6   38   11 o   44.745   3.5200   19.451   3.0407   17.373   3.7576   23.394   5.1753   41.469   4.5306   48.021   5.3885 -6.551792 7.040097 
1 1 1    6   38   12 o   63.417   2.5384   41.660   2.7807   42.909   3.2336   38.115   5.4480   65.403   2.4720   61.431   4.4343 3.972572 5.076786 
1 1 1    6   38   13 o   49.625   3.0795   24.534   2.9083   23.805   3.5735   25.965   5.0049   48.618   3.6751   50.631   4.9425 -2.013088 6.159088 
1 1 1    6   38   14 o   40.702   4.9504   16.743   3.8811   19.735   6.3081   14.920   4.9231   43.801   7.2009   37.603   6.7951 6.197414 9.900851 
1 1 1    6   38   15 o   43.511   5.0508   20.548   4.1236   25.762   5.6438   14.578   6.0395   50.289   5.6114   36.734   8.3996 13.55515 10.10157 
1 1 1    6   38   16 o   25.426   6.3514   6.1456   3.9922   5.3958   6.3680   6.6310   5.1242   25.201   9.4092   25.651   8.5340 -0.4504528 12.70283 
1 1 1    6   38   17 o   75.446   3.9364   56.961   5.0577   60.697   10.489   55.829   5.7733   76.588   6.8475   74.304   3.8849 2.283745 7.872780 
1 1 1    6   38   18 o   36.857   6.3596   11.284   4.2838   25.359   8.8708   7.0040   4.8920   47.837   9.6102   25.877   8.3321 21.95965 12.71926 
1 1 1    6   38   19 o   29.503   5.7693   9.8441   3.5352   7.2167   5.9021   11.314   4.4148   26.658   9.1568   32.348   7.0209 -5.690193 11.53858 
1 1 1    6   38   20 o   43.393   4.2816   18.940   3.5197   21.197   6.1766   17.855   4.2832   45.048   6.8555   41.737   5.1311 3.311203 8.563122 
1 1 1    6   38   21 o   87.471   2.7570   78.194   4.7549   74.722   7.2703   80.789   6.2857   85.638   4.2448   89.305   3.5192 -3.667480 5.513903 
1 1 1    6   38   22 o   75.436   2.7661   57.746   3.9539   58.291   6.7845   57.465   4.8656   75.503   4.4929   75.369   3.2279 0.1340332 5.532171 
1 1 1    6   38   23 o  108.000   2.2803  115.586   4.6770  126.770   8.1438  110.082   5.7131  111.602   3.6486  104.398   2.7362 7.203949 4.560616 
1 1 1    6   38   24 o  131.663   2.6767  172.308   5.7077  184.539   12.715  169.221   6.3875  133.782   4.7519  129.544   2.4654 4.237961 5.353408 
1 1 1    6   38   25 o   50.092   4.0688   27.072   3.9310   22.939   6.1152   29.982   5.1318   46.364   6.5947   53.820   4.7675 -7.455769 8.137516 
1 1 1    6   38   26 o   54.411   5.8819   37.132   5.3043   43.683   6.4606   23.584   9.2912   64.823   4.9833   43.999   10.656 20.82388 11.76386 
1 1 1    6   38   27 o   56.275   3.9067   34.296   4.1385   29.849   6.8584   36.843   5.1899   52.792   6.4957   59.757   4.3425 -6.965206 7.813482 
1 1 1    6   38   28 o   40.381   6.3483   17.370   4.3009   23.903   9.3068   15.596   4.8499   43.372   10.766   37.391   6.7307 5.981380 12.69660 
1 1 1    6   38   29 o   86.973   3.6268   76.859   5.1718   86.132   11.368   74.439   5.8076   88.781   6.4022   85.165   3.4096 3.616165 7.253568 
1 1 1    6   38   30 o   35.477   6.4406   15.654   4.2256   14.918   8.4718   15.898   4.8754   33.456   10.973   37.498   6.7466 -4.042351 12.88118 
1 1 1    6   38   31 o   87.766   3.5284   76.767   5.2799   92.903   11.184   72.140   5.9893   92.003   6.0782   83.529   3.5851 8.473404 7.056764 
1 1 1    6   38   32 o   19.736   7.9208   0.0000   0.0000  ?   ?    3.4855   4.7653  ?   ?    19.736   7.9208      ?      ? 
1 1 1    6   38   33 o   25.656   8.1865   0.0000   0.0000  ?   ?    8.2744   4.7304  ?   ?    25.656   8.1865      ?      ? 
1 1 1    6   38   34 o   26.442   9.2009   0.0000   0.0000  ?   ?    9.2430   5.9756  ?   ?    26.442   9.2009      ?      ? 
1 1 1    6   38   35 o   16.394   7.5816   0.0000   0.0000  ?   ?   -1.9563   5.8731  ?   ?    16.394   7.5816      ?      ? 
1 1 1    6   38   36 o   13.031   6.3718   0.0000   0.0000  ?   ?   -7.6437   5.5363  ?   ?    13.031   6.3718      ?      ? 
1 1 1    6   39    0 o   32.587   7.7390   13.920   4.4218   13.860   7.2164   13.955   5.5951   31.517   12.140   33.657   9.6019 0.000000 0.000000 
1 1 1    6   39    1 o  104.171   1.8113  109.010   3.7516  110.320   5.0564  107.406   5.5955  104.887   2.4104  103.455   2.7043 1.431389 3.622628 
1 1 1    6   39    2 o  118.668   1.8849  142.137   4.4449  131.501   6.5045  151.455   6.0881  114.451   2.8416  122.885   2.4772 -8.434204 3.769764 
1 1 1    6   39    3 o  144.934   1.6058  210.641   4.6221  211.055   6.1843  210.116   6.9568  145.117   2.1308  144.751   2.4030 0.3663940 3.211663 
1 1 1    6   39    4 o   77.419   2.2625   60.800   3.3620   62.330   4.2301   58.176   5.5395   78.811   2.6837   76.027   3.6432 2.784142 4.524925 
1 1 1    6   39    5 o   34.914   3.9289   12.595   2.6643   14.113   3.7686   11.077   3.7672   37.334   5.0472   32.495   6.0227 4.839008 7.857882 
1 1 1    6   39    6 o   49.950   2.8861   25.550   2.8375   21.748   4.1773   28.806   3.8664   46.402   4.5013   53.498   3.6136 -7.096115 5.772278 
1 1 1    6   39    7 o  151.316   1.4719  229.537   4.4527  232.527   6.2334  226.421   6.3626  152.328   2.0460  150.303   2.1166 2.024673 2.943855 
1 1 1    6   39    8 o  113.117   1.7153  129.201   3.8112  133.261   4.9880  123.507   5.9076  115.301   2.1630  110.933   2.6627 4.367966 3.430551 
1 1 1    6   39    9 o   90.910   1.6991   82.999   3.0855   86.420   4.3224   79.445   4.4059   92.831   2.3281   88.990   2.4755 3.841370 3.398251 
1 1 1    6   39   10 o  128.227   1.5085  164.855   3.8287  164.617   5.8474  165.033   5.0656  128.123   2.2819  128.330   1.9736 -0.2070770 3.017043 
1 1 1    6   39   11 o   99.966   2.3561  101.357   4.5333   97.531   7.4324  103.624   5.7207   98.363   3.7780  101.569   2.8162 -3.206459 4.712161 
1 1 1    6   39   12 o  186.496   1.5255  348.446   5.5746  347.136   7.1899  350.420   8.8267  186.108   1.9317  186.884   2.3615 -0.7753448 3.050932 
1 1 1    6   39   13 o   53.281   2.8552   28.411   2.5742   28.169   2.9360   29.215   5.3535   52.943   2.7728   53.620   4.9921 -0.6771622 5.710426 
1 1 1    6   39   14 o   81.917   2.7075   68.660   4.2062   65.030   7.0889   70.632   5.2254   80.082   4.4261   83.752   3.1196 -3.670052 5.414962 
1 1 1    6   39   15 o   44.323   6.1541   19.300   4.1933   24.513   10.110   18.217   4.6084   46.466   11.029   42.180   5.4628 4.285881 12.30812 
1 1 1    6   39   16 o   22.797   5.0889   4.5117   3.1000  -1.0663   4.5348   9.4052   4.2475   16.161   7.1403   29.434   7.2527 -13.27326 10.17772 
1 1 1    6   39   17 o   83.058   3.5915   69.663   5.3478   72.720   10.208   68.507   6.2784   83.885   6.0844   82.230   3.8176 1.655380 7.182919 
1 1 1    6   39   18 o   40.941   4.7684   18.495   3.5419   15.471   5.9311   20.171   4.4157   37.499   8.1368   44.384   4.9744 -6.884502 9.536894 
1 1 1    6   39   19 o   84.339   3.5558   74.831   4.7514   69.953   10.506   76.085   5.3273   81.881   6.4153   86.797   3.0689 -4.915901 7.111543 
1 1 1    6   39   20 o   15.344   5.0011  -2.8951   3.3564  -3.8144   5.9430  -2.4646   4.0672   16.649   7.6718   14.038   6.4177 2.610720 10.00221 
1 1 1    6   39   21 o   25.204   5.8776   6.9121   3.3700   5.3063   6.0407   7.6378   4.0607   24.121   9.1277   26.288   7.4073 -2.166903 11.75514 
1 1 1    6   39   22 o   30.281   5.5886   11.075   3.5850   5.8304   5.9526   14.060   4.4908   24.565   9.1119   35.997   6.4733 -11.43226 11.17723 
1 1 1    6   39   23 o   48.807   5.3138   23.673   3.9555   30.324   9.3979   22.241   4.3606   51.202   9.5329   46.412   4.6977 4.790234 10.62758 
1 1 1    6   39   24 o   31.837   6.5802   11.944   4.4583   11.248   6.4440   12.582   6.1746   30.935   9.5025   32.738   9.1048 -1.803656 13.16038 
1 1 1    6   39   25 o   51.414   5.3994   27.701   5.3138   24.972   6.5068   33.166   9.2070   48.253   6.7424   54.575   8.4352 -6.322102 10.79875 
1 1 1    6   39   26 o   44.352   4.4054   20.188   3.7861   24.905   6.3882   17.634   4.7006   47.958   6.6602   40.746   5.7681 7.211658 8.810754 
1 1 1    6   39   27 o   17.908   5.7533  -1.4736   3.9377   0.2041   7.7705  -2.0533   4.5676   20.863   9.2658   14.954   6.8225 5.909513 11.50665 
1 1 1    6   39   28 o   37.244   6.7569   16.496   4.4021   18.913   9.5846   15.850   4.9557   37.097   11.628   37.391   6.8850 -0.2936287 13.51386 
1 1 1    6   39   29 o   21.291   6.4285   2.4793   4.0318   4.6434   8.9567   1.9294   4.5151   24.429   10.410   18.154   7.5447 6.275379 12.85690 
1 1 1    6   39   30 f   41.212   5.9873   18.319   4.1918   26.575   8.7582   15.866   4.7741   45.202   9.9563   37.222   6.6530 7.979610 11.97459 
1 1 1    6   39   31 o   15.711   7.1026   0.0000   0.0000  ?   ?   -0.8952   4.7610  ?   ?    15.711   7.1026      ?      ? 
1 1 1    6   39   32 o   40.502   6.2757   0.0000   0.0000  ?   ?    18.548   5.0836  ?   ?    40.502   6.2757      ?      ? 
1 1 1    6   39   33 o   23.572   8.8895   0.0000   0.0000  ?   ?    6.7955   5.7132  ?   ?    23.572   8.8895      ?      ? 
1 1 1    6   39   34 o   19.042   8.2370   0.0000   0.0000  ?   ?    2.1111   5.7611  ?   ?    19.042   8.2370      ?      ? 
1 1 1    6   39   35 o   15.228   7.2194   0.0000   0.0000  ?   ?   -3.6039   5.9199  ?   ?    15.228   7.2194      ?      ? 
1 1 1    6   40    0 o  182.883   2.1336  335.442   7.7887  337.343   11.328  333.737   10.726  183.360   3.0911  182.406   2.9419 0.000000 0.000000 
1 1 1    6   40    1 o  113.654   1.6431  129.683   3.7300  133.005   5.1865  126.123   5.3684  115.174   2.2516  112.135   2.3937 3.038612 3.286256 
1 1 1    6   40    2 o  157.351   1.7338  247.447   5.2944  252.232   8.6375  244.567   6.7008  158.506   2.7247  156.196   2.1450 2.310440 3.467685 
1 1 1    6   40    3 o  106.152   1.8920  111.851   3.9114  107.803   4.9528  118.560   6.3761  103.670   2.3888  108.635   2.9346 -4.965187 3.783953 
1 1 1    6   40    4 o  102.215   2.0556  105.289   3.9618  105.960   4.8610  103.960   6.8372  102.781   2.3647  101.649   3.3631 1.132050 4.111287 
1 1 1    6   40    5 o   66.926   2.5628   44.742   3.3959   47.668   5.2494   42.637   4.4532   68.766   3.8169   65.087   3.4210 3.678490 5.125591 
1 1 1    6   40    6 o   63.515   2.2773   40.755   2.8762   45.517   4.0521   35.920   4.0831   67.294   3.0108   59.736   3.4176 7.557735 4.554686 
1 1 1    6   40    7 o   51.444   2.8313   26.717   2.8429   26.732   3.6447   26.692   4.5430   51.515   3.5375   51.372   4.4217 0.1433983 5.662598 
1 1 1    6   40    8 o   66.147   2.0960   44.197   2.7573   48.986   3.8694   39.256   3.9301   69.827   2.7707   62.467   3.1457 7.360218 4.191958 
1 1 1    6   40    9 o   40.411   3.1825   16.859   2.5022   21.139   3.5222   12.498   3.5552   45.759   3.8486   35.064   5.0696 10.69581 6.364998 
1 1 1    6   40   10 o   52.815   2.4908   27.867   2.6126   30.330   3.9913   26.020   3.4558   54.823   3.6402   50.808   3.4008 4.014889 4.981603 
1 1 1    6   40   11 o   88.686   1.9786   79.234   3.4935   80.472   4.7408   77.763   5.1678   89.472   2.6493   87.900   2.9396 1.571899 3.957285 
1 1 1    6   40   12 o  135.308   1.6490  182.261   4.1579  179.459   5.0188  188.391   7.4242  133.770   1.8759  136.846   2.7126 -3.075104 3.298074 
1 1 1    6   40   13 o   18.175   4.8619   2.5135   2.2551   2.3526   2.6755   2.9082   4.1908   16.683   6.1210   19.668   7.5557 -2.985180 9.723893 
1 1 1    6   40   14 f   62.260   2.3862   37.887   2.8970   33.841   3.6404   44.873   4.7841   57.917   3.1428   66.603   3.5915 -8.685921 4.772399 
1 1 1    6   40   15 o   78.539   3.2129   60.589   4.2502   67.220   9.0460   58.710   4.8148   80.811   5.5970   76.267   3.1565 4.543381 6.425762 
1 1 1    6   40   16 o   15.886   5.0210  -4.7291   3.7007 -12.1721   5.3793   1.9585   5.0990   11.969   5.9379   19.804   8.0984 -7.834855 10.04203 
1 1 1    6   40   17 o   24.413   5.9100   5.1893   3.4150   9.2677   5.8362   3.0660   4.2111   29.041   9.0682   19.785   7.5816 9.256382 11.82006 
1 1 1    6   40   18 o   36.251   4.9606   14.438   3.3852   12.917   5.5363   15.345   4.2782   34.008   8.2190   38.495   5.5569 -4.486168 9.921230 
1 1 1    6   40   19 o   24.606   5.9008   5.4247   3.3551   9.7350   5.8992   3.3640   4.0790   29.349   9.1076   19.863   7.5052 9.485487 11.80155 
1 1 1    6   40   20 o   58.362   3.3577   35.783   3.7461   32.643   6.1225   37.662   4.7362   55.990   5.4675   60.735   3.8991 -4.745098 6.715400 
1 1 1    6   40   21 o   54.662   3.8167   31.286   4.0887   30.417   6.3956   31.887   5.3173   53.779   5.9463   55.545   4.7864 -1.766838 7.633317 
1 1 1    6   40   22 f   25.998   6.8633   2.9772   4.2249   15.299   9.4082  -0.1354   4.7285   35.056   11.564   16.941   7.3961 18.11515 13.72663 
1 1 1    6   40   23 o   91.455   2.7144   85.473   4.8580   86.104   7.7153   85.058   6.2533   91.521   4.2150   91.389   3.4213 0.1323242 5.428787 
1 1 1    6   40   24 o   33.392   5.8295   13.375   3.9310   9.7527   6.0383   16.039   5.1787   28.877   9.2528   37.908   7.0934 -9.031046 11.65894 
1 1 1    6   40   25 o   79.379   3.5071   0.0000   0.0000  ?   ?    64.609   5.5678  ?   ?    79.379   3.5071      ?      ? 
1 1 1    6   40   26 o   34.652   6.5452   13.452   4.0671   17.999   8.5446   12.120   4.6246   36.932   10.856   32.373   7.3144 4.558922 13.09050 
1 1 1    6   40   27 o   24.687   5.6645   7.2963   3.9622  -4.7031   7.8938   11.338   4.5811   18.213   8.5416   31.161   7.4424 -12.94780 11.32909 
1 1 1    6   40   28 o   45.974   6.0076   23.122   4.3671   29.527   9.8840   21.568   4.8680   47.197   10.714   44.752   5.4389 2.445595 12.01513 
1 1 1    6   40   29 o   18.413   5.7290   0.8709   4.0383  -8.4724   8.9366   3.2685   4.5269   17.500   8.4530   19.326   7.7351 -1.825258 11.45795 
1 1 1    6   40   30 o   49.409   5.1312   0.0000   0.0000  ?   ?    26.499   5.0706  ?   ?    49.409   5.1312      ?      ? 
1 1 1    6   40   31 o   18.462   7.6281   0.0000   0.0000  ?   ?    2.6316   4.5735  ?   ?    18.462   7.6281      ?      ? 
1 1 1    6   40   32 o   29.107   9.1932   0.0000   0.0000  ?   ?    11.476   5.9766  ?   ?    29.107   9.1932      ?      ? 
1 1 1    6   40   33 o   54.197   5.7112   0.0000   0.0000  ?   ?    32.837   6.1906  ?   ?    54.197   5.7112      ?      ? 
1 1 1    6   40   34 o   44.865   7.2856   0.0000   0.0000  ?   ?    25.104   6.5374  ?   ?    44.865   7.2856      ?      ? 
1 1 1    6   41    0 f  134.759   2.2003  182.363   5.8886  183.448   8.8276  181.493   7.9043  135.087   3.2716  134.431   2.9430 0.000000 0.000000 
1 1 1    6   41    1 o   75.650   1.9698   57.629   2.9746   60.005   4.1402   55.093   4.2766   77.279   2.6787   74.020   2.8888 3.259041 3.939664 
1 1 1    6   41    2 o  116.928   1.6148  137.199   3.7761  135.876   5.3349  138.527   5.3456  116.361   2.2924  117.494   2.2748 -1.132881 3.229532 
1 1 1    6   41    3 o  132.770   1.7575  174.621   4.5541  187.752   7.4007  166.619   5.7776  136.681   2.7073  128.860   2.2418 7.821045 3.514992 
1 1 1    6   41    4 o  119.182   1.7008  141.481   4.0289  152.523   6.1233  133.052   5.3501  123.234   2.4844  115.130   2.3235 8.103584 3.401601 
1 1 1    6   41    5 o   91.256   1.9643   83.430   3.4791   82.461   4.4048   85.038   5.6727   90.614   2.4305   91.899   3.0864 -1.284927 3.928505 
1 1 1    6   41    6 o  112.136   1.9662  124.288   4.0802  120.843   4.8827  132.262   7.4282  109.723   2.2250  114.550   3.2423 -4.826767 3.932357 
1 1 1    6   41    7 o   96.603   1.7829   93.397   3.4106   91.079   4.4921   96.551   5.2407   95.225   2.3587   97.982   2.6743 -2.757256 3.565858 
1 1 1    6   41    8 o   81.176   2.0006   66.311   3.2394   65.972   4.4181   66.705   4.7639   80.971   2.7282   81.381   2.9269 -0.4101715 4.001225 
1 1 1    6   41    9 o   72.059   2.0240   52.223   2.9036   51.553   3.9122   53.044   4.3326   71.568   2.7332   72.550   2.9860 -0.9817047 4.048016 
1 1 1    6   41   10 o   20.474   4.9364   3.9418   2.5032   5.6056   3.5346   2.2678   3.5454   23.056   7.0287   17.891   6.9332 5.165604 9.872770 
1 1 1    6   41   11 f   36.672   4.0400   13.503   2.8784   12.481   3.6072   15.293   4.7757   34.907   5.1668   38.438   6.2122 -3.530312 8.080085 
1 1 1    6   41   12 o   87.204   2.0444   76.519   3.5555   84.917   5.1386   68.806   4.9246   91.808   2.7986   82.600   2.9810 9.207558 4.088810 
1 1 1    6   41   13 o   70.958   2.0460   50.011   2.6700   48.858   3.1831   52.745   4.9039   69.714   2.2830   72.203   3.3959 -2.488976 4.092000 
1 1 1    6   41   14 o  107.509   1.8573  116.331   3.9919  120.140   5.7471  112.782   5.5488  109.206   2.6313  105.812   2.6220 3.394150 3.714673 
1 1 1    6   41   15 o   59.561   3.2399   35.112   3.6947   40.427   6.3746   32.422   4.5340   62.686   5.0845   56.436   4.0170 6.250450 6.479854 
1 1 1    6   41   16 o   53.980   3.2867   27.828   3.2976   35.788   6.1614   24.632   3.9038   58.815   5.2379   49.145   3.9717 9.670010 6.573454 
1 1 1    6   41   17 o  102.177   2.4318  106.914   4.9180   99.529   7.3457  112.913   6.6208   98.816   3.7169  105.539   3.1367 -6.722527 4.863512 
1 1 1    6   41   18 o   54.099   3.6339   30.385   3.8665   29.995   6.0111   30.660   5.0499   53.623   5.6050   54.575   4.6266 -0.9519081 7.267824 
1 1 1    6   41   19 o   34.627   5.3686   13.219   3.7456   18.395   5.4795   8.6791   5.1316   41.546   6.5946   27.709   8.4734 13.83681 10.73716 
1 1 1    6   41   20 o   23.170   6.1287   4.8919   3.7983   6.8596   5.9425   3.5327   4.9389   25.484   9.1444   20.857   8.1623 4.626978 12.25738 
1 1 1    6   41   21 o   77.989   2.9929   62.169   4.4990   63.939   7.4654   61.160   5.6377   78.578   4.7503   77.401   3.6419 1.177147 5.985723 
1 1 1    6   41   22 o   21.467   6.5371   1.2348   4.0517   5.0822   9.3877   0.3541   4.4915   26.015   10.849   16.920   7.2954 9.094769 13.07418 
1 1 1    6   41   23 o   55.271   3.9247   32.860   4.1410   30.884   6.8254   34.011   5.2094   53.411   6.3895   57.130   4.5592 -3.719196 7.849355 
1 1 1    6   41   24 o   28.746   6.3609   10.056   4.2447   6.5879   6.2616   13.005   5.7737   24.705   9.3092   32.786   8.6707 -8.081356 12.72173 
1 1 1    6   41   25 o   54.403   4.6874   0.0000   0.0000  ?   ?    31.110   5.1002  ?   ?    54.403   4.6874      ?      ? 
1 1 1    6   41   26 o   23.778   6.5569   5.8674   4.2160   4.7619   8.3705   6.2432   4.8802   24.071   10.152   23.485   8.3008 0.5858402 13.11377 
1 1 1    6   41   27 o   18.436   5.7800   0.7054   4.0134  -3.5071   7.9919   2.1259   4.6410   18.553   8.6811   18.319   7.6334 0.2341194 11.55990 
1 1 1    6   41   28 o   36.040   6.9004   15.617   4.3189   21.449   9.8287   14.222   4.8079   37.499   11.780   34.581   7.1903 2.917465 13.80090 
1 1 1    6   41   29 o   25.514   7.1749   7.4025   4.9548   11.506   9.6540   5.9353   5.7731   28.257   11.302   22.770   8.8424 5.487036 14.34983 
1 1 1    6   41   30 o   19.924   7.8717   0.0000   0.0000  ?   ?    3.9666   4.6284  ?   ?    19.924   7.8717      ?      ? 
1 1 1    6   41   31 o   63.402   4.3175   0.0000   0.0000  ?   ?    42.856   5.4747  ?   ?    63.402   4.3175      ?      ? 
1 1 1    6   41   32 o   17.319   7.8089   0.0000   0.0000  ?   ?    0.0745   5.7176  ?   ?    17.319   7.8089      ?      ? 
1 1 1    6   42    0 o   99.151   2.4249   98.864   4.7859  103.719   7.0542   94.723   6.5145  101.393   3.4876   96.910   3.3701 0.000000 0.000000 
1 1 1    6   42    1 o   81.746   1.9292   67.296   3.1450   74.004   4.4915   60.843   4.4052   85.766   2.6185   77.727   2.8338 8.038925 3.858306 
1 1 1    6   42    2 o  119.078   1.5840  142.515   3.7699  147.533   5.3087  137.410   5.3545  121.206   2.1899  116.951   2.2892 4.255020 3.168005 
1 1 1    6   42    3 o   60.961   2.3763   37.249   2.8842   32.887   3.9040   42.492   4.2797   57.050   3.4215   64.872   3.2985 -7.822071 4.752602 
1 1 1    6   42    4 o  138.941   2.0315  193.977   5.1408  195.685   9.5014  193.269   6.1129  139.163   3.4138  138.720   2.2033 0.4426117 4.063048 
1 1 1    6   42    5 o   44.293   3.0006   20.069   2.6332   23.056   3.7109   17.038   3.7371   47.692   3.8905   40.893   4.5693 6.798309 6.001201 
1 1 1    6   42    6 o  123.910   1.7981  154.586   4.4344  155.900   5.9969  153.000   6.5867  124.529   2.4078  123.290   2.6712 1.238739 3.596274 
1 1 1    6   42    7 o   30.398   4.2795   9.8884   2.5099   10.872   3.5516   8.9072   3.5475   32.023   5.7547   28.774   6.3355 3.249044 8.558902 
1 1 1    6   42    8 o  126.998   1.5684  162.834   3.9558  169.755   5.3587  154.546   5.8641  130.019   2.0607  123.977   2.3650 6.042366 3.136851 
1 1 1    6   42    9 o   41.101   3.0167   17.249   2.4687   17.701   3.3644   16.721   3.6337   41.726   4.0316   40.476   4.4887 1.250546 6.033382 
1 1 1    6   42   10 o   65.910   2.0705   43.980   2.6923   42.918   4.1356   44.762   3.5469   65.165   3.1732   66.655   2.6607 -1.489624 4.141014 
1 1 1    6   42   11 o   85.936   1.9894   73.481   3.3834   67.989   4.4164   81.283   5.2642   82.134   2.6886   89.739   2.9330 -7.605469 3.978840 
1 1 1    6   42   12 o   74.844   2.2374   56.492   3.0977   56.217   3.7270   57.105   5.5711   74.712   2.4943   74.977   3.7152 -0.2647476 4.474824 
1 1 1    6   42   13 o  133.869   2.0292  181.173   5.4305  177.268   7.7349  184.969   7.6261  132.421   2.9206  135.317   2.8179 -2.896179 4.058343 
1 1 1    6   42   14 o   51.182   3.9290   26.320   3.9398   35.045   6.2420   20.542   5.0794   58.042   5.3772   44.321   5.7302 13.72044 7.858084 
1 1 1    6   42   15 o   97.619   2.9317   98.110   5.6711  102.498   7.6346   92.709   8.4707  100.245   3.8080   94.993   4.4586 5.251770 5.863423 
1 1 1    6   42   16 o   94.611   2.5189   90.577   4.6821   94.111   7.4038   88.222   6.0443   95.995   3.8563   93.228   3.2417 2.766495 5.037820 
1 1 1    6   42   17 o   59.307   3.3165   36.151   3.7419   37.302   6.3920   35.550   4.6154   59.713   5.3523   58.901   3.9180 0.8124771 6.633071 
1 1 1    6   42   18 o   58.504   3.2016   34.284   3.6165   39.441   6.1125   31.506   4.4859   61.600   4.9614   55.408   4.0480 6.192108 6.403258 
1 1 1    6   42   19 o   72.497   2.8461   52.729   3.8607   57.328   6.9056   50.639   4.6563   74.446   4.6380   70.549   3.3001 3.896706 5.692232 
1 1 1    6   42   20 f   20.175   5.5720   3.3928   3.1747   2.5158   5.4321   3.8477   3.9123   20.254   8.3333   20.096   7.3990 0.1581192 11.14402 
1 1 1    6   42   21 o   21.809   6.6248   1.5106   4.2936   6.1363   9.4145   0.2959   4.8245   26.354   10.920   17.264   7.5037 9.090336 13.24952 
1 1 1    6   42   22 o   51.364   4.0163   26.390   3.9775   36.424   6.8143   21.205   4.8986   58.160   5.8582   44.567   5.4958 13.59308 8.032589 
1 1 1    6   42   23 f   55.664   4.1284   32.928   4.5567   39.425   6.9070   27.921   6.0633   60.546   5.7040   50.783   5.9699 9.763054 8.256821 
1 1 1    6   42   24 o   34.084   6.6186   12.181   4.2080   21.489   8.4734   9.1344   4.8480   40.579   10.394   27.589   8.1961 12.98980 13.23711 
1 1 1    6   42   25 f   38.723   6.2286   16.582   4.0797   23.131   8.7536   14.764   4.6111   41.531   10.522   35.915   6.6691 5.615543 12.45711 
1 1 1    6   42   26 o   24.684   5.7036   7.9854   3.8743  -2.9639   8.1151   11.218   4.4092   18.767   8.7681   30.601   7.2968 -11.83450 11.40713 
1 1 1    6   42   27 o   23.773   6.6652   4.8295   4.0244   11.949   8.6468   2.8609   4.5469   28.829   10.917   18.716   7.6494 10.11338 13.33046 
1 1 1    6   42   28 o   16.288   7.1636   0.0000   0.0000  ?   ?    0.4122   4.5038  ?   ?    16.288   7.1636      ?      ? 
1 1 1    6   42   29 o   25.361   8.1270   0.0000   0.0000  ?   ?    8.1657   4.6582  ?   ?    25.361   8.1270      ?      ? 
1 1 1    6   42   30 o   35.711   7.3383   0.0000   0.0000  ?   ?    15.517   5.0613  ?   ?    35.711   7.3383      ?      ? 
1 1 1    6   42   31 f   21.199   8.6464   0.0000   0.0000  ?   ?    5.1852   5.7972  ?   ?    21.199   8.6464      ?      ? 
1 1 1    6   43    0 o  152.249   2.5498  231.281   7.2613  240.843   12.858  226.803   8.7989  154.322   4.1726  150.177   2.9320 0.000000 0.000000 
1 1 1    6   43    1 o   70.925   2.0915   50.738   2.9655   49.826   4.1235   51.715   4.2680   70.270   2.9340   71.579   2.9813 -1.308922 4.182936 
1 1 1    6   43    2 o  142.942   1.5219  205.333   4.3502  205.919   6.1010  204.725   6.2047  143.156   2.1309  142.727   2.1736 0.4294891 3.043885 
1 1 1    6   43    3 o   25.527   4.9480   7.1011   2.6088   6.4075   3.7975   7.7210   3.5901   24.409   7.2545   26.645   6.7308 -2.236794 9.896049 
1 1 1    6   43    4 o   63.855   2.5555   41.425   3.2075   40.893   5.0029   41.796   4.1795   63.422   3.9441   64.288   3.2506 -0.8654747 5.111045 
1 1 1    6   43    5 o   21.174   4.9456   4.2439   2.7489   7.2339   3.6077   0.1050   4.2446   25.784   6.8700   16.564   7.1161 9.220181 9.891169 
1 1 1    6   43    6 o   30.738   4.5926   10.470   2.7091   11.789   3.4611   8.3832   4.3529   33.851   5.1122   27.624   7.6310 6.227249 9.185136 
1 1 1    6   43    7 o   48.663   2.7717   24.286   2.6642   25.553   3.5606   22.674   4.0158   50.192   3.5470   47.133   4.2600 3.059185 5.543375 
1 1 1    6   43    8 o   43.658   2.8739   19.524   2.4923   22.090   3.5238   16.956   3.5255   46.599   3.7810   40.718   4.3291 5.880604 5.747804 
1 1 1    6   43    9 f   29.931   3.9748   9.5384   2.3145   7.7038   3.2515   11.423   3.2952   26.593   6.2184   33.268   4.9525 -6.674839 7.949548 
1 1 1    6   43   10 o  120.335   1.6324  143.217   3.7616  154.982   6.4175  137.059   4.6427  123.917   2.5894  116.753   1.9883 7.164299 3.264731 
1 1 1    6   43   11 o   63.816   2.3605   41.364   2.9494   41.399   3.8045   41.311   4.6691   63.950   2.9746   63.681   3.6660 0.2689056 4.720968 
1 1 1    6   43   12 o  132.514   2.7957  181.670   5.8701  175.470   13.108  183.225   6.5651  130.215   5.0334  134.812   2.4349 -4.596649 5.591399 
1 1 1    6   43   13 o   52.737   3.4651   29.236   3.5185   26.942   5.6730   30.670   4.4855   50.761   5.5879   54.714   4.0991 -3.952518 6.930180 
1 1 1    6   43   14 o   65.648   3.3635   43.833   4.3548   49.667   6.8860   39.944   5.6217   69.108   4.9820   62.187   4.5200 6.921074 6.726902 
1 1 1    6   43   15 o   20.782   5.6407   3.5345   3.2038   4.8250   5.2451   2.7664   4.0464   22.655   8.5233   18.910   7.3906 3.744478 11.28131 
1 1 1    6   43   16 f   25.708   5.7728   6.8642   3.2906   9.7590   5.3687   5.1225   4.1645   29.175   8.6148   22.241   7.6866 6.933184 11.54554 
1 1 1    6   43   17 o   42.890   4.0565   19.749   3.2921   18.271   5.5036   20.573   4.1081   41.217   6.6764   44.563   4.6093 -3.345650 8.112940 
1 1 1    6   43   18 o   15.702   5.0610  -2.3549   3.0771   0.7225   5.9698  -3.4683   3.5908   19.303   8.3680   12.101   5.6949 7.202204 10.12200 
1 1 1    6   43   19 o   57.809   3.4254   36.052   3.6851   32.045   6.2874   38.148   4.5482   54.742   5.7428   60.877   3.7356 -6.135448 6.850896 
1 1 1    6   43   20 o   42.653   4.6123   18.915   3.7929   24.048   6.5040   16.269   4.6691   46.532   6.9887   38.774   6.0209 7.757805 9.224599 
1 1 1    6   43   21 o   40.843   5.0931   19.810   3.8137   15.576   6.1898   22.400   4.8420   35.818   8.7119   45.867   5.2783 -10.04865 10.18617 
1 1 1    6   43   22 o   66.025   3.4052   46.283   4.3466   45.114   7.0441   47.001   5.5236   64.868   5.4296   67.182   4.1109 -2.314583 6.810317 
1 1 1    6   43   23 o   20.112   6.1337   1.5057   3.8843   5.0501   7.9294   0.3867   4.4555   23.749   9.9422   16.475   7.1861 7.274408 12.26734 
1 1 1    6   43   24 o   51.382   4.9819   26.686   4.1947   37.466   9.5885   24.135   4.6647   55.319   8.6666   47.445   4.9159 7.874313 9.963724 
1 1 1    6   43   25 f   23.272   6.1865   6.5153   3.8690   3.0742   7.8036   7.6369   4.4552   21.686   9.4842   24.858   7.9461 -3.172009 12.37297 
1 1 1    6   43   26 o   25.605   6.4549   3.8536   3.9835   18.565   8.4121  -0.3990   4.5228   35.558   10.844   15.651   7.0053 19.90726 12.90980 
1 1 1    6   43   27 o   20.497   6.2553   0.6099   3.8906   9.7241   8.5126  -1.7965   4.3741   26.648   10.629   14.346   6.5988 12.30251 12.51063 
1 1 1    6   43   28 o   15.484   6.9561   0.0000   0.0000  ?   ?   -0.4486   4.4959  ?   ?    15.484   6.9561      ?      ? 
1 1 1    6   43   29 o   25.592   8.0358   0.0000   0.0000  ?   ?    8.4795   4.5744  ?   ?    25.592   8.0358      ?      ? 
1 1 1    6   44    0 o   62.871   3.0728   40.445   3.8156   42.498   5.6591   38.735   5.1666   64.311   4.4427   61.431   4.2462 0.000000 0.000000 
1 1 1    6   44    1 o   50.573   2.6483   26.043   2.6531   21.504   3.6610   31.063   3.8504   45.873   3.9904   55.274   3.4830 -9.401592 5.296628 
1 1 1    6   44    2 o   50.040   3.2288   26.766   3.0255   22.525   5.0277   29.174   3.7882   46.529   5.4028   53.551   3.5371 -7.021564 6.457617 
1 1 1    6   44    3 o  112.014   1.6318  126.449   3.6540  124.296   5.2156  128.524   5.1207  111.062   2.3481  112.965   2.2665 -1.902840 3.263505 
1 1 1    6   44    4 o   70.061   2.2918   49.530   3.1514   48.412   4.0619   51.222   4.9949   69.163   2.9365   70.958   3.5196 -1.795174 4.583693 
1 1 1    6   44    5 o   39.847   3.9953   17.293   2.9828   13.916   4.5450   19.848   3.9533   35.756   6.6039   43.938   4.4988 -8.181984 7.990624 
1 1 1    6   44    6 o   63.605   2.1299   40.956   2.7079   40.778   3.7619   41.147   3.9010   63.474   2.9633   63.736   3.0603 -0.2617531 4.259882 
1 1 1    6   44    7 o   26.029   5.0300   7.5873   2.6797   8.2064   3.4429   6.6359   4.2680   27.378   6.3966   24.679   7.7645 2.699278 10.06002 
1 1 1    6   44    8 o   81.559   1.8144   66.885   2.9539   62.861   4.0304   71.554   4.3417   78.923   2.5534   84.196   2.5784 -5.272926 3.628725 
1 1 1    6   44    9 o   47.474   3.3342   22.471   2.9657   25.663   5.3429   21.050   3.5653   49.590   5.3870   45.357   3.9303 4.233036 6.668333 
1 1 1    6   44   10 o   52.789   3.3525   29.713   2.9130   27.307   6.0789   30.430   3.3188   50.817   5.9812   54.761   3.0303 -3.943966 6.704977 
1 1 1    6   44   11 o   34.795   5.9317   15.929   3.7348   8.3907   8.3864   17.794   4.1713   28.258   10.737   41.333   5.0461 -13.07481 11.86341 
1 1 1    6   44   12 o   63.351   3.1008   40.110   3.7204   45.264   6.5457   37.651   4.5217   66.005   4.9585   60.697   3.7248 5.308552 6.201670 
1 1 1    6   44   13 o   77.072   2.6032   57.030   3.6925   70.171   6.9822   51.928   4.3507   82.606   4.2262   71.538   3.0408 11.06738 5.206498 
1 1 1    6   44   14 o   67.889   2.8917   47.344   3.7950   47.629   6.2194   47.175   4.7900   67.809   4.5860   67.969   3.5237 -0.1597672 5.783412 
1 1 1    6   44   15 o   31.954   5.3288   10.462   3.2086   16.230   5.7472   7.8496   3.8674   37.598   7.8943   26.310   7.1598 11.28784 10.65757 
1 1 1    6   44   16 o   23.347   5.8861   4.7492   3.3324   9.4682   5.9796   2.6233   4.0134   28.214   9.2188   18.480   7.3210 9.733461 11.77215 
1 1 1    6   44   17 o   58.686   3.2890   32.422   3.5969   47.035   6.7638   26.659   4.2473   66.714   5.0692   50.658   4.1921 16.05571 6.578042 
1 1 1    6   44   18 o   38.366   4.9088   16.597   3.3655   16.418   6.0774   16.675   4.0418   37.065   8.3921   39.667   5.0947 -2.601753 9.817506 
1 1 1    6   44   19 o   46.795   4.2706   24.601   3.7793   20.362   6.0593   27.299   4.8351   42.670   7.1001   50.919   4.7478 -8.248520 8.541293 
1 1 1    6   44   20 o   55.955   5.8550   41.014   4.5973   29.258   10.158   44.043   5.1555   46.810   11.020   65.099   3.9597 -18.28907 11.71007 
1 1 1    6   44   21 o   28.164   5.8850   11.006   3.9980   1.6808   8.2275   13.889   4.5744   21.636   9.5812   34.692   6.8362 -13.05584 11.77005 
1 1 1    6   44   22 o   57.569   4.9188   34.064   5.1354   48.243   10.130   29.159   5.9577   63.667   7.9550   51.471   5.7874 12.19618 9.837542 
1 1 1    6   44   23 o   21.347   6.4127   2.8895   3.8923   7.5822   8.8102   1.7515   4.3386   25.340   10.536   17.354   7.3137 7.985952 12.82533 
1 1 1    6   44   24 o   32.503   6.6981   13.468   4.0106   15.864   9.2996   12.921   4.4453   32.055   11.446   32.951   6.9607 -0.8963089 13.39610 
1 1 1    6   44   25 f   42.221   5.9531   22.846   4.0567   21.217   8.6356   23.307   4.5953   38.070   10.826   46.372   4.9548 -8.302067 11.90615 
1 1 1    6   44   26 o   34.132   6.1932   16.164   4.0342   12.845   8.5768   17.106   4.5714   29.205   10.917   39.058   5.8521 -9.852354 12.38637 
1 1 1    6   44   27 f   37.201   6.1019   20.201   4.1629   13.460   8.6985   22.204   4.7412   29.518   11.002   44.884   5.2815 -15.36640 12.20385 
1 1 1    6   44   28 o   23.467   8.0527   0.0000   0.0000  ?   ?    7.3591   4.5637  ?   ?    23.467   8.0527      ?      ? 
1 1 1    6   45    0 o   14.536   6.2772   2.0278   3.3571   4.0861   5.2455   0.5998   4.3692   16.791   9.7388   12.281   7.9226 0.000000 0.000000 
1 1 1    6   45    1 o   43.372   3.0419   19.141   2.6212   17.439   3.4712   21.400   3.9981   41.180   4.2147   45.565   4.3873 -4.385036 6.083766 
1 1 1    6   45    2 o   36.952   3.4131   14.183   2.5065   12.254   3.5027   16.209   3.5884   34.293   5.1070   39.612   4.5294 -5.319038 6.826231 
1 1 1    6   45    3 o  108.831   1.9634  117.968   4.0316  114.184   4.9066  125.832   7.0733  106.398   2.3058  111.265   3.1786 -4.866295 3.926833 
1 1 1    6   45    4 f   62.640   2.2441   39.874   2.7946   39.974   4.1882   39.795   3.7521   62.655   3.3423   62.625   2.9956 0.2986908E-01 4.488297 
1 1 1    6   45    5 o  135.519   1.5226  185.074   4.1258  186.881   5.7913  183.212   5.8792  136.204   2.1260  134.835   2.1801 1.368881 3.045113 
1 1 1    6   45    6 o   76.888   2.1563   58.971   3.2287   64.449   5.2924   55.724   4.0749   79.576   3.3254   74.200   2.7459 5.375702 4.312544 
1 1 1    6   45    7 o   99.839   2.3346  102.377   4.5380   96.789   7.1856  106.084   5.8528   97.339   3.6910  102.338   2.8596 -4.998619 4.669115 
1 1 1    6   45    8 o   63.122   2.7280   41.893   3.1453   37.885   5.6014   43.738   3.8012   60.541   4.6262   65.704   2.8927 -5.163361 5.456079 
1 1 1    6   45    9 o   60.190   2.9828   36.984   3.1809   37.893   6.1523   36.652   3.7162   60.302   5.1013   60.078   3.0928 0.2235718 5.965591 
1 1 1    6   45   10 o   95.196   2.3406   92.169   4.2094   92.783   7.2604   91.858   5.1664   95.146   3.8154   95.245   2.7121 -0.9900665E-01 4.681105 
1 1 1    6   45   11 o  108.823   2.2150  118.000   4.5355  128.138   8.0284  113.248   5.4967  111.882   3.5879  105.764   2.5986 6.118340 4.430064 
1 1 1    6   45   12 o   57.757   3.3204   34.420   3.6554   36.114   6.2403   33.535   4.5102   58.477   5.3357   57.038   3.9537 1.438805 6.640894 
1 1 1    6   45   13 o   72.064   3.0393   54.376   4.2951   51.516   6.6557   56.417   5.6225   70.133   4.7451   73.996   3.7992 -3.863152 6.078632 
1 1 1    6   45   14 o   19.917   5.3657   3.4101   3.2161  -1.0570   5.4228   5.8340   3.9945   17.013   7.6412   22.821   7.5348 -5.808710 10.73130 
1 1 1    6   45   15 o   14.971   4.8663  -2.1467   3.2683  -4.6969   5.7112  -0.9049   3.9854   15.221   7.1685   14.722   6.5829 0.4988203 9.732542 
1 1 1    6   45   16 o   60.121   3.1081   36.383   3.5057   41.878   6.3041   33.922   4.2181   62.896   5.0115   57.345   3.6779 5.551575 6.216256 
1 1 1    6   45   17 o   20.244   5.7319   3.3876   3.5595   1.7982   5.5338   4.5093   4.6489   19.281   8.1988   21.206   8.0124 -1.924469 11.46384 
1 1 1    6   45   18 o   43.076   4.6163   21.108   3.7158   19.370   5.9582   22.214   4.7535   40.619   7.6154   45.532   5.2199 -4.913410 9.232668 
1 1 1    6   45   19 o   34.244   6.0407   16.438   3.9321   9.6353   8.7095   18.179   4.4067   27.502   10.819   40.986   5.3758 -13.48394 12.08142 
1 1 1    6   45   20 o   19.564   6.0692  -0.2583   4.3167   6.4532   7.7000  -3.3343   5.2129   24.274   9.9434   14.854   6.9620 9.419939 12.13838 
1 1 1    6   45   21 o   38.001   6.6971   19.069   4.8400   19.652   8.6591   18.804   5.8370   36.640   10.968   39.363   7.6886 -2.723160 13.39430 
1 1 1    6   45   22 o   38.282   6.5615   17.613   4.2256   22.532   9.6416   16.444   4.7011   38.351   11.592   38.213   6.1512 0.1380653 13.12308 
1 1 1    6   45   23 o   48.929   6.0484   30.989   4.4636   27.638   9.7596   31.875   5.0193   43.340   11.187   54.518   4.6033 -11.17785 12.09673 
1 1 1    6   45   24 o   25.145   6.6076   8.0954   4.1395   7.6554   8.5502   8.2301   4.7309   24.897   10.367   25.393   8.1955 -0.4956951 13.21518 
1 1 1    6   45   25 o   35.837   6.5549   14.840   4.1038   23.476   8.8379   12.466   4.6336   39.867   10.812   31.807   7.4138 8.059565 13.10982 
1 1 1    6   45   26 o   26.164   6.6160   9.7693   4.1460   9.2661   8.8663   9.9102   4.6904   25.047   10.501   27.281   8.0511 -2.233831 13.23194 
1 1 1    6   46    0 o   54.174   4.0444   31.457   4.2321   35.413   5.8416   27.086   6.1396   58.235   5.0896   50.112   6.2870 0.000000 0.000000 
1 1 1    6   46    1 o   28.563   4.9193   9.1979   2.8173   7.1509   4.0030   11.207   3.9658   25.245   7.4338   31.882   6.4450 -6.636534 9.838675 
1 1 1    6   46    2 f   40.667   3.1964   17.084   2.5967   18.166   3.7738   16.111   3.5787   41.893   4.5041   39.442   4.5366 2.450737 6.392792 
1 1 1    6   46    3 o   65.137   2.5865   43.066   3.2092   42.251   3.9596   44.626   5.4789   64.467   3.0710   65.806   4.1629 -1.338821 5.173064 
1 1 1    6   46    4 o   13.371   4.2200  -0.9407   2.3030  -1.1487   3.3259  -0.7491   3.1922   13.327   5.9851   13.415   5.9508 -0.8773232E-01 8.440003 
1 1 1    6   46    5 o   78.624   2.3800   63.877   3.4826   60.959   6.0937   65.293   4.2439   76.964   3.9588   80.285   2.6430 -3.321198 4.760054 
1 1 1    6   46    6 o   14.994   4.7179  -0.5816   2.7235  -2.4925   4.9806   0.2335   3.2528   15.467   7.0837   14.520   6.2335 0.9462557 9.435853 
1 1 1    6   46    7 o   99.167   1.9088  100.156   3.6830   98.046   5.9018  101.501   4.7133   98.137   3.0069  100.197   2.3520 -2.059494 3.817537 
1 1 1    6   46    8 o   34.680   4.6885   13.511   3.1533   11.340   4.6189   15.407   4.3154   31.359   7.4624   38.001   5.6779 -6.642466 9.376936 
1 1 1    6   46    9 o   57.606   3.4214   34.580   3.8286   36.061   6.2451   33.689   4.8461   58.271   5.3586   56.940   4.2554 1.331627 6.842748 
1 1 1    6   46   10 o   28.841   6.6410   8.6527   3.5797   13.191   8.7152   7.7317   3.9261   31.818   11.108   25.865   7.2820 5.952541 13.28198 
1 1 1    6   46   11 o   81.591   2.6014   68.631   4.0635   68.644   6.7975   68.624   5.0690   81.237   4.1837   81.945   3.0929 -0.7082672 5.202867 
1 1 1    6   46   12 o   39.256   5.0708   17.042   3.8480   22.616   5.8985   12.913   5.0772   45.386   6.4982   33.126   7.7864 12.26025 10.14168 
1 1 1    6   46   13 o   76.382   2.6952   59.339   3.8741   63.348   6.8201   57.429   4.7072   77.850   4.3803   74.915   3.1417 2.934761 5.390475 
1 1 1    6   46   14 o   55.557   3.3226   32.205   3.5186   33.692   5.9964   31.424   4.3453   56.104   5.3440   55.010   3.9496 1.094593 6.645157 
1 1 1    6   46   15 o   31.633   5.4964   10.768   3.3171   16.640   5.9006   8.0544   4.0108   37.153   8.1626   26.112   7.3630 11.04165 10.99280 
1 1 1    6   46   16 o   20.292   5.7432   3.6966   3.5442   1.7159   5.9612   4.7796   4.4079   19.438   8.3933   21.146   7.8415 -1.707493 11.48639 
1 1 1    6   46   17 o   22.569   5.9900   5.5200   3.5121   6.7991   6.0296   4.8632   4.3207   24.059   9.1149   21.078   7.7741 2.981890 11.97990 
1 1 1    6   46   18 o   27.707   5.9674   8.2603   3.4934   15.151   6.3456   5.2634   4.1846   33.967   9.1391   21.447   7.6758 12.51957 11.93489 
1 1 1    6   46   19 o   17.420   5.5413   0.1050   3.8557  -3.3065   7.4398   1.3579   4.5084   17.687   8.2945   17.153   7.3503 0.5335999 11.08270 
1 1 1    6   46   20 o   28.926   6.3973   10.441   3.7482   12.692   7.5402   9.7024   4.3197   29.801   10.339   28.051   7.5372 1.750238 12.79450 
1 1 1    6   46   21 o   26.970   6.4675   9.3223   3.8429   10.219   7.7987   9.0347   4.4164   27.090   10.336   26.850   7.7769 0.2397976 12.93492 
1 1 1    6   46   22 o   26.192   6.8981   8.3636   4.2292   11.841   9.0983   7.4051   4.7767   28.167   11.065   24.217   8.2396 3.949238 13.79620 
1 1 1    6   46   23 o   22.697   6.6823   3.2652   3.9617   12.784   9.4162   1.2178   4.3670   28.707   11.263   16.688   7.1945 12.01842 13.36468 
1 1 1    6   46   24 o   17.274   5.6791  -1.0045   4.0408   1.5083   8.2639  -1.7941   4.6324   20.079   9.1662   14.469   6.7074 5.610200 11.35819 
1 1 1    6   47    0 o   61.800   4.6188   43.479   4.8096   34.808   8.8301   47.136   5.7349   56.023   8.1871   67.577   4.2785 0.000000 0.000000 
1 1 1    6   47    1 o  110.449   1.7670  123.603   3.8769  124.549   5.8401  122.858   5.1839  110.740   2.6368  110.158   2.3529 0.5814590 3.534009 
1 1 1    6   47    2 o   74.688   2.7138   57.340   3.9767   59.178   6.3011   56.123   5.1267   75.458   4.1753   73.919   3.4678 1.538605 5.427564 
1 1 1    6   47    3 o  107.386   2.1447  117.256   4.2515  118.958   7.6727  116.502   5.1073  107.525   3.5679  107.248   2.3811 0.2770233 4.289443 
1 1 1    6   47    4 o   55.555   3.1018   33.489   3.1646   28.629   5.4663   35.938   3.8812   51.885   5.2677   59.226   3.2766 -7.340687 6.203642 
1 1 1    6   47    5 f   71.466   2.5376   52.636   3.6208   49.082   5.1138   56.209   5.1273   68.976   3.7069   73.957   3.4664 -4.980362 5.075172 
1 1 1    6   47    6 o   23.990   5.6226   6.6031   3.1453   6.1889   4.6939   6.9406   4.2373   23.487   8.1564   24.492   7.7413 -1.004141 11.24521 
1 1 1    6   47    7 o   38.140   4.5704   16.784   3.2623   11.602   4.7859   21.282   4.4586   31.418   7.6722   44.862   4.9693 -13.44343 9.140887 
1 1 1    6   47    8 o   45.800   3.5920   22.248   3.2894   22.245   4.5991   22.251   4.7065   45.829   5.0177   45.771   5.1414 0.5801010E-01 7.184059 
1 1 1    6   47    9 o   64.104   3.9217   0.0000   0.0000  ?   ?    42.611   5.0279  ?   ?    64.104   3.9217      ?      ? 
1 1 1    6   47   10 o   63.692   2.9880   42.411   3.6251   42.216   6.1141   42.516   4.5017   63.156   4.8405   64.229   3.5045 -1.073162 5.975913 
1 1 1    6   47   11 f   64.442   3.3238   43.083   4.2314   49.422   6.6491   38.768   5.4855   68.217   4.8734   60.667   4.5210 7.550812 6.647540 
1 1 1    6   47   12 o   54.748   3.4682   31.087   3.6278   34.957   6.2472   29.118   4.4562   56.814   5.4980   52.683   4.2293 4.130829 6.936471 
1 1 1    6   47   13 o   21.075   5.0291   4.5145   3.2170  -4.5027   5.7172   8.6924   3.8916   15.083   7.1241   27.067   7.1004 -11.98423 10.05825 
1 1 1    6   47   14 f   34.822   5.5237   14.443   3.6415   16.134   6.0694   13.491   4.5519   35.766   8.5816   33.877   6.9572 1.889748 11.04750 
1 1 1    6   47   15 o   38.145   5.0769   17.052   3.5984   17.389   6.1065   16.872   4.4538   37.201   8.4049   39.089   5.6970 -1.888409 10.15370 
1 1 1    6   47   16 o   48.068   4.1538   25.596   3.8261   26.175   6.3797   25.271   4.7813   47.775   6.6769   48.362   4.9433 -0.5870857 8.307656 
1 1 1    6   47   17 o   65.850   4.1436   46.016   4.4407   52.491   9.8010   44.343   4.9813   66.685   7.3487   65.016   3.8309 1.669174 8.287273 
1 1 1    6   47   18 o   36.069   6.9098   0.0000   0.0000  ?   ?    15.413   4.8068  ?   ?    36.069   6.9098      ?      ? 
1 1 1    6   47   19 o   42.761   6.0130   24.474   4.2036   20.306   8.6725   25.754   4.8059   36.815   10.967   48.707   4.9335 -11.89156 12.02592 
1 1 1    6   47   20 o   54.697   5.8241   37.037   5.3008   36.525   10.245   37.225   6.1944   51.240   10.359   58.154   5.3258 -6.913792 11.64815 
1 1 1    6   47   21 o   58.689   4.5197   37.666   4.4851   43.779   9.3981   35.864   5.1038   59.570   7.8882   57.808   4.4144 1.761890 9.039406 
1 1 1    6   47   22 o   67.880   4.1278   50.228   4.7406   58.862   9.9467   47.691   5.3924   69.106   7.1967   66.654   4.0451 2.452934 8.255601 
1 1 1    6   48    0 o   31.031   6.3288   15.796   4.1806   20.095   4.9416   4.9712   7.8413   43.603   5.6695   18.459   11.317 0.000000 0.000000 
1 1 1    6   48    1 o  135.499   1.9998  185.725   5.0899  191.922   8.9356  182.748   6.1927  136.710   3.2681  134.289   2.3057 2.421326 3.999596 
1 1 1    6   48    2 o   47.650   3.5099   22.813   3.1856   28.571   5.6245   20.094   3.8654   51.543   5.4562   43.758   4.4168 7.784870 7.019821 
1 1 1    6   48    3 o   75.161   2.4103   58.185   3.6212   57.779   5.1953   58.568   5.0501   74.867   3.4697   75.454   3.3465 -0.5877457 4.820567 
1 1 1    6   48    4 o   47.427   4.0827   24.623   3.7149   23.672   6.0837   25.189   4.6911   46.113   6.5966   48.741   4.8123 -2.628723 8.165318 
1 1 1    6   48    5 o   66.588   2.9591   44.751   3.8390   53.852   6.3623   39.540   4.8142   71.530   4.4473   61.645   3.9048 9.884090 5.918250 
1 1 1    6   48    6 o   24.350   4.9466   6.1890   3.1218  -0.1472   4.4289   12.446   4.4010   15.969   7.0559   32.730   6.9348 -16.76113 9.893274 
1 1 1    6   48    7 o   16.569   5.0821   0.6188   3.1167   0.4860   4.3614   0.7574   4.4554   16.378   7.1268   16.761   7.2470 -0.3839130 10.16416 
1 1 1    6   48    8 o   28.122   5.7565   9.3575   3.4797   6.6084   4.5714   13.145   5.3656   23.617   8.0606   32.627   8.2206 -9.009424 11.51305 
1 1 1    6   48    9 o   68.456   3.1096   50.251   4.1183   46.474   6.5560   52.714   5.2929   65.768   4.9842   71.145   3.7198 -5.376442 6.219273 
1 1 1    6   48   10 o   22.004   5.7485   5.4971   3.2742   4.6016   5.7843   5.9193   3.9717   21.598   8.7024   22.410   7.5133 -0.8121147 11.49702 
1 1 1    6   48   11 o   81.940   2.6119   69.243   4.0918   72.986   6.9470   67.254   5.0632   83.135   4.1782   80.745   3.1353 2.389626 5.223704 
1 1 1    6   48   12 o   42.192   4.2934   19.249   3.4441   22.334   6.0122   17.743   4.2018   44.015   6.8298   40.368   5.2044 3.646214 8.586710 
1 1 1    6   48   13 o   82.577   2.7867   71.204   4.4589   73.754   7.3069   69.691   5.6284   83.261   4.3879   81.892   3.4365 1.369110 5.573432 
1 1 1    6   48   14 o   21.516   5.8701   5.0230   3.5324   5.8113   5.5664   4.4914   4.5706   22.513   8.6950   20.519   7.8885 1.993988 11.74020 
1 1 1    6   48   15 o   43.813   4.7050   22.287   3.8274   21.908   6.3337   22.506   4.8037   42.312   7.7752   45.313   5.3006 -3.000797 9.410063 
1 1 1    6   48   16 f   35.490   5.9438   18.000   4.1200   11.296   7.8983   20.506   4.8291   28.017   10.475   42.964   5.6199 -14.94666 11.88764 
1 1 1    6   48   17 o   45.367   5.1062   0.0000   0.0000  ?   ?    22.486   4.6331  ?   ?    45.367   5.1062      ?      ? 
1 1 1    6   48   18 o   34.409   6.4028   15.364   4.1672   17.408   7.8722   14.569   4.9118   34.304   10.496   34.513   7.3362 -0.2087822 12.80559 
1 1 1    6   48   19 o   16.879   5.4816  -0.6342   4.1198  -3.8904   7.3875   0.8357   4.9633   16.877   8.0312   16.881   7.4628 -0.4117966E-02 10.96323 
1 1 1    6   49    0 o   12.918   8.9618  -2.9793   7.4884  -2.9793   7.4884  -2.9793   7.4884   12.918   8.9618   12.918   8.9618 0.000000 0.000000 
1 1 1    6   49    1 o   55.702   5.1080   39.035   4.4584   42.442   5.2033   29.626   8.6473   63.492   4.0976   47.911   9.3582 15.58149 10.21596 
1 1 1    6   49    2 o   38.372   5.2655   18.569   3.8004   22.400   4.9297   12.958   5.9666   45.255   5.4467   31.489   9.0132 13.76603 10.53107 
1 1 1    6   49    3 o   57.980   3.5794   35.716   3.9881   34.070   4.9538   38.748   6.7231   56.672   4.3706   59.288   5.6699 -2.616184 7.158859 
1 1 1    6   49    4 o   50.475   3.4645   27.463   3.4129   20.485   4.6972   35.266   4.9673   43.258   5.4293   57.693   4.3050 -14.43434 6.928930 
1 1 1    6   49    5 o   32.566   5.2908   13.027   3.3977   10.616   4.9012   15.259   4.7144   29.038   8.1237   36.093   6.7805 -7.055138 10.58152 
1 1 1    6   49    6 o   32.584   5.7293   13.173   3.6607   13.992   5.8291   12.640   4.7040   32.902   8.7172   32.266   7.4369 0.6357574 11.45851 
1 1 1    6   49    7 o   62.703   3.2401   41.187   3.9955   46.764   6.3845   37.596   5.1226   65.882   4.8454   59.525   4.3029 6.356503 6.480226 
1 1 1    6   49    8 o   49.505   6.3729   33.339   4.7023   26.950   10.411   34.977   5.2706   41.852   11.883   57.159   4.6105 -15.30693 12.74579 
1 1 1    6   49    9 o   36.872   5.2693   16.967   3.7194   13.131   5.7915   19.660   4.8523   31.682   8.8201   42.062   5.7680 -10.38065 10.53869 
1 1 1    6   49   10 o   54.785   4.2750   33.690   4.6430   28.551   6.4521   39.209   6.6865   50.040   6.4470   59.530   5.6160 -9.490784 8.550087 
1 1 1    6   49   11 o   18.236   5.5259   1.6998   3.4822   3.1855   5.7541   0.8413   4.3742   20.025   8.4302   16.447   7.1467 3.578032 11.05188 
1 1 1    6   49   12 o   34.001   5.2505   12.875   3.6277   22.590   5.9340   7.0771   4.5841   44.173   6.7169   23.829   8.0718 20.34341 10.50097 
1 1 1    6   49   13 o   27.205   5.6048   9.7636   3.5006   5.4494   5.4239   12.844   4.5828   21.916   8.5584   32.494   7.2394 -10.57804 11.20965 
1 1 1    6   49   14 o   36.082   6.4773   16.490   4.1985   19.655   8.5970   15.499   4.8112   36.102   10.953   36.062   6.9176 0.4052734E-01 12.95458 
1 1 1    6   49   15 o   47.871   5.4720   27.703   4.2445   28.402   8.6685   27.482   4.8680   45.446   9.8158   50.295   4.8395 -4.848698 10.94400 
1 1 1    6   49   16 f   38.500   6.2085   0.0000   0.0000  ?   ?    17.174   4.7806  ?   ?    38.500   6.2085      ?      ? 
1 1 1    6   49   17 o   28.924   6.5337   12.235   4.0367   13.473   7.8786   11.795   4.7006   28.164   10.476   29.684   7.8113 -1.519772 13.06744 
1 1 1    6   50    0 o   51.788   7.0196   32.556   6.2109   45.520   9.4751   22.788   8.2242   63.221   7.6817   40.354   11.751 0.000000 0.000000 
1 1 1    6   50    1 o   40.757   5.7222   20.381   4.4749   23.265   6.8054   18.185   5.9395   43.263   8.1635   38.252   8.0206 5.011543 11.44435 
1 1 1    6   50    2 o   49.186   4.5108   27.310   4.4112   31.648   6.5388   23.687   5.9759   52.928   6.1770   45.444   6.5751 7.484749 9.021540 
1 1 1    6   50    3 o   25.314   6.5277   6.2842   3.3884   4.9149   3.7022   13.349   8.4097   20.655   7.2369   29.972   10.866 -9.316809 13.05541 
1 1 1    6   50    4 o   50.822   5.7166   30.236   4.5723   29.180   5.1544   34.134   9.9042   51.865   4.9691   49.780   10.297 2.084644 11.43327 
1 1 1    6   50    5 f   30.388   5.8589   11.562   3.5888   10.376   4.5811   13.446   5.7740   28.780   7.7750   31.996   8.7668 -3.216797 11.71788 
1 1 1    6   50    6 o   18.059   5.3712   1.6561   3.5222   4.4999   4.6207  -2.2882   5.4418   20.475   7.9190   15.642   7.2586 4.832541 10.74234 
1 1 1    6   50    7 o   21.093   5.7550   4.9204   3.5192   2.8092   5.6918   6.2269   4.4776   19.571   8.3182   22.616   7.9554 -3.045830 11.51002 
1 1 1    6   50    8 o   39.509   4.2401   17.542   3.3389   15.714   4.6014   19.575   4.8525   37.199   6.1849   41.819   5.8018 -4.620316 8.480196 
1 1 1    6   50    9 o   18.063   5.6274   0.9587   3.9785   2.2675   5.6328  -0.3442   5.6201   19.047   8.1907   17.078   7.7190 1.968716 11.25477 
1 1 1    6   50   10 o   17.225   5.1848   0.6179   3.5416  -6.6846   6.0785   4.3712   4.3578   14.338   6.9335   20.111   7.7109 -5.773111 10.36969 
1 1 1    6   50   11 o   19.288   5.6734   2.6292   3.5301   5.6832   5.8012   0.8333   4.4485   22.166   8.7953   16.411   7.1691 5.755848 11.34690 
1 1 1    6   50   12 o   38.501   5.8273   19.236   4.3478   19.016   6.2454   19.442   6.0565   38.065   8.4273   38.938   8.0506 -0.8721581 11.65470 
1 1 1    6   50   13 o   27.664   6.5368   12.057   4.7853   5.5767   8.3038   15.279   5.8553   22.189   9.7432   33.139   8.7171 -10.95002 13.07353 
1 1 1    6   51    0 o   19.087   8.4166   5.9037   6.3070   8.7104   9.6356   3.7999   8.3423   21.061   12.736   17.113   11.007 0.000000 0.000000 
1 1 1    6   51    1 o   17.917   5.5951   0.8638   3.9421  -0.4236   5.4441   2.2829   5.7158   16.758   7.5843   19.077   8.2278 -2.319862 11.19013 
1 1 1    6   51    2 o   21.134   6.1594   4.4078   4.2279   5.6038   6.0157   3.2404   5.9432   22.227   8.9083   20.042   8.5086 2.185278 12.31887 
1 1 1    6   51    3 o   25.911   6.4901   9.0461   4.2208   9.8335   6.0351   8.2921   5.9053   26.798   9.2541   25.024   9.1022 1.773865 12.98026 
1 1 1    6   51    4 o   25.305   6.2855   8.4175   3.9970   10.551   5.7800   6.4622   5.5333   27.750   9.0637   22.861   8.7110 4.888298 12.57105 
1 1 1    6   51    5 o   38.449   7.1693   18.825   5.2142   14.405   6.1500   30.125   9.8332   32.307   9.1199   44.592   11.064 -12.28526 14.33854 
1 1 1    6   51    6 o   35.566   7.1093   16.895   5.0132   13.103   6.0322   25.362   9.0138   30.518   9.1580   40.614   10.877 -10.09565 14.21861 
1 1 1    6   51    7 o   50.258   5.8932   30.975   4.4411   29.919   4.9375   35.448   10.163   52.227   4.7269   48.288   10.797 3.939816 11.78634 
1 1 1    6   51    8 o   49.869   6.1504   35.848   4.5753   38.041   5.1796   28.061   9.7603   59.087   4.3830   40.652   11.493 18.43539 12.30077 
1 1 1    7    0    1 o  321.314   2.8038  1045.40   15.794  1007.97   30.700  1058.87   18.419  317.291   4.8403  325.337   2.8312 0.000000 0.000000 
1 1 1    7    0    2 o  219.787   2.1660  495.587   8.4503  456.848   15.915  510.797   9.9722  213.610   3.7277  225.964   2.2071 0.000000 0.000000 
1 1 1    7    0    3 f  377.920   2.7686  1429.03   20.920  1441.67   29.783  1416.71   29.392  379.569   3.9242  376.270   3.9066 0.000000 0.000000 
1 1 1    7    0    4 o   55.239   3.0145   33.317   2.9225   25.803   5.1526   36.881   3.5485   49.968   5.2596   60.510   2.9471 0.000000 0.000000 
1 1 1    7    0    5 o  591.283   4.1383  3499.39   48.927  3486.45   68.931  3512.54   69.458  590.182   5.8411  592.384   5.8638 0.000000 0.000000 
1 1 1    7    0    6 o   14.152   5.4430   2.6987   2.2473   3.9159   3.1231   1.3919   3.2361   16.266   8.0511   12.038   7.3269 0.000000 0.000000 
1 1 1    7    0    7 o  103.636   1.6975  107.597   3.5138  106.675   4.9897  108.504   4.9492  103.194   2.4206  104.079   2.3804 0.000000 0.000000 
1 1 1    7    0    8 o   42.591   3.6006   19.216   2.8086   17.120   4.6557   20.416   3.5216   40.535   5.9848   44.647   4.0048 0.000000 0.000000 
1 1 1    7    0    9 o   74.534   2.9849   54.847   4.3448   49.760   5.5611   62.816   6.9608   70.195   3.9881   78.873   4.4422 0.000000 0.000000 
1 1 1    7    0   10 o  152.341   2.0415  236.454   5.9483  247.649   7.5060  217.553   9.7528  157.308   2.3870  147.374   3.3126 0.000000 0.000000 
1 1 1    7    0   11 o  287.885   2.2658  828.881   13.040  846.254   18.661  812.304   18.228  290.832   3.2091  284.937   3.1996 0.000000 0.000000 
1 1 1    7    0   12 o   32.719   5.6187   12.849   3.0949   14.352   3.9622   10.498   4.9567   37.006   5.6292   28.432   9.7259 0.000000 0.000000 
1 1 1    7    0   13 o   10.287   4.8813  -1.3059   2.7344  -2.6616   4.0111  -0.1288   3.7374   9.5247   6.5914   11.050   7.2014 0.000000 0.000000 
1 1 1    7    0   14 o  345.177   2.6061  1191.94   17.986  1204.48   25.614  1179.74   25.261  346.968   3.6921  343.386   3.6791 0.000000 0.000000 
1 1 1    7    0   15 o  387.319   2.8723  1500.97   22.244  1501.45   31.370  1500.49   31.547  387.382   4.0500  387.256   4.0741 0.000000 0.000000 
1 1 1    7    0   16 o  418.621   3.7329  1764.73   29.796  1717.67   50.032  1790.60   37.091  414.211   6.0423  423.030   4.3850 0.000000 0.000000 
1 1 1    7    0   17 o  290.753   2.8779  854.406   16.011  816.753   26.543  875.942   20.074  285.627   4.6492  295.878   3.3932 0.000000 0.000000 
1 1 1    7    0   18 o  646.331   4.5313  4180.99   58.556  4218.56   83.496  4144.63   82.141  649.187   6.4322  643.476   6.3840 0.000000 0.000000 
1 1 1    7    0   19 f  160.303   2.0599  257.050   6.5955  269.781   9.4668  245.042   9.1939  164.163   2.8854  156.444   2.9407 0.000000 0.000000 
1 1 1    7    0   20 o  251.875   2.8073  636.249   13.122  638.272   15.859  631.859   23.363  252.559   3.1408  251.190   4.6540 0.000000 0.000000 
1 1 1    7    0   21 o   48.134   5.5725   23.749   4.8398   28.201   8.1551   21.328   6.0133   51.363   8.5675   44.905   7.1280 0.000000 0.000000 
1 1 1    7    0   22 o   32.668   7.0897   13.337   4.0932   11.010   5.6588   15.892   5.9281   28.575   10.669   36.761   9.3393 0.000000 0.000000 
1 1 1    7    0   23 o   65.075   3.8679   42.105   4.7706   39.318   5.8912   47.413   8.1310   62.132   4.7973   68.017   6.0687 0.000000 0.000000 
1 1 1    7    0   24 o  146.979   2.0940  216.324   6.1487  214.795   8.5987  217.923   8.7958  146.448   2.9384  147.509   2.9842 0.000000 0.000000 
1 1 1    7    0   25 o   75.335   2.9281   57.223   4.3795   60.698   6.3206   54.014   6.0739   77.559   4.0989   73.112   4.1825 0.000000 0.000000 
1 1 1    7    0   26 o  397.222   2.9859  1579.82   23.715  1584.71   33.579  1574.95   33.499  397.836   4.2212  396.608   4.2242 0.000000 0.000000 
1 1 1    7    0   27 o   23.623   7.3583   8.0680   3.6198   8.1793   5.0423   7.9496   5.1997   23.875   10.323   23.370   10.489 0.000000 0.000000 
1 1 1    7    0   28 o   14.522   6.4030   1.4813   3.6967   0.8459   5.1835   2.1389   5.2734   13.855   8.8077   15.188   9.2961 0.000000 0.000000 
1 1 1    7    0   29 o   24.715   8.3737   8.3349   4.3649   11.159   8.2003   7.2184   5.1561   27.353   13.113   22.077   10.418 0.000000 0.000000 
1 1 1    7    0   30 o  217.226   2.1457  472.433   9.3155  469.902   13.010  475.094   13.344  216.632   3.0042  217.820   3.0644 0.000000 0.000000 
1 1 1    7    0   31 o   77.142   4.2953   59.487   6.4501   53.571   8.3003   68.505   10.248   72.391   5.8059   81.892   6.3318 0.000000 0.000000 
1 1 1    7    0   32 o   42.969   4.8398   19.601   3.9009   19.709   5.4504   19.487   5.5854   43.247   6.6462   42.691   7.0373 0.000000 0.000000 
1 1 1    7    0   33 o   94.116   2.9511   87.915   5.3534   84.172   6.7056   94.494   8.8897   91.460   3.6788   96.773   4.6155 0.000000 0.000000 
1 1 1    7    0   34 o  142.463   2.2017  203.419   6.2654  199.663   8.7598  207.353   8.9649  141.116   3.1071  143.810   3.1202 0.000000 0.000000 
1 1 1    7    0   35 o   20.781   6.8104   4.7159   4.0608   11.474   5.7857  -1.8459   5.7010   29.132   10.756   12.430   8.3570 0.000000 0.000000 
1 1 1    7    0   36 o   90.666   2.7787   82.886   5.0166   81.313   7.1377   84.423   7.0521   89.799   3.9913   91.532   3.8671 0.000000 0.000000 
1 1 1    7    0   37 o   84.861   3.0702   72.840   5.1774   76.336   7.3365   69.372   7.3076   86.927   4.2414   82.794   4.4400 0.000000 0.000000 
1 1 1    7    0   38 o   67.963   3.4666   46.399   4.6083   42.888   5.9915   51.485   7.2109   64.875   4.6661   71.051   5.1280 0.000000 0.000000 
1 1 1    7    0   39 o   68.648   3.8584   48.415   5.1260   37.326   7.0609   60.773   7.4537   59.989   5.9939   77.308   4.8603 0.000000 0.000000 
1 1 1    7    0   40 o   53.454   4.7396   30.176   4.8488   34.442   6.7819   25.715   6.9351   57.525   6.0119   49.384   7.3290 0.000000 0.000000 
1 1 1    7    0   41 o   17.586   7.7418   2.5455   5.1568   1.9519   6.4412   3.6051   8.6061   16.007   10.021   19.165   11.803 0.000000 0.000000 
1 1 1    7    0   42 o   67.795   3.7458   46.896   4.9901   40.878   6.7815   54.002   7.3692   62.941   5.4659   72.649   5.1231 0.000000 0.000000 
1 1 1    7    0   43 o  105.405   2.7998  112.305   5.8815  111.735   8.1899  112.913   8.4517  105.143   3.9064  105.667   4.0118 0.000000 0.000000 
1 1 1    7    0   44 f   15.909   7.3729  -0.3754   5.2863   3.0997   9.1168  -2.1357   6.4884   18.816   11.835   13.002   8.7962 0.000000 0.000000 
1 1 1    7    0   45 o   11.042   5.4933  -5.8445   4.4062  -9.2768   6.2418  -2.4352   6.2209   9.6253   6.9652   12.459   8.4966 0.000000 0.000000 
1 1 1    7    0   46 o   15.126   6.8041   1.4761   4.4277  -0.1023   6.3839   2.9392   6.1463   14.020   9.2448   16.232   9.9857 0.000000 0.000000 
1 1 1    7    0   47 f   23.270   11.406   8.7699   6.2442   8.7699   6.2442   8.7699   6.2442   23.270   11.406   23.270   11.406 0.000000 0.000000 
1 1 1    7    0   48 o   12.949   6.3251  -3.2496   5.1005  -4.8142   8.4501  -2.3529   6.3973   13.415   9.3297   12.483   8.5432 0.000000 0.000000 
1 1 1    7    0   49 o   14.986   10.175  -1.6670   8.7873  -1.6670   8.7873  -1.6670   8.7873   14.986   10.175   14.986   10.175 0.000000 0.000000 
1 1 1    7    0   50 o   22.404   8.4205   6.3289   6.3004  -3.6490   8.8438   16.612   8.9779   13.932   9.6769   30.877   13.783 0.000000 0.000000 
1 1 1    7    0   51 o   22.762   8.9898   9.5586   6.2119   5.9101   8.4319   13.889   9.1865   18.916   11.667   26.608   13.680 0.000000 0.000000 
1 1 1    7    0   52 o   19.477   8.2857   4.7564   6.4112  -2.9755   9.0667   12.488   9.0668   14.097   9.7919   24.857   13.369 0.000000 0.000000 
1 1 1    7    0   53 o   21.534   8.1103   3.5817   6.6977   18.733   9.1783 -13.6766   9.7958   31.695   13.936   11.372   8.3003 0.000000 0.000000 
1 1 1    7    1    0 o  217.953   2.0926  480.556   7.3217  484.120   8.2124  466.748   16.164  219.995   1.8668  215.912   3.7458 0.000000 0.000000 
1 1 1    7    1    1 o  475.375   2.4648  2274.62   22.894  2195.45   36.161  2327.58   29.577  468.400   3.8601  482.349   3.0660 -13.94891 4.929522 
1 1 1    7    1    2 o  419.494   2.1442  1760.45   17.989  1763.46   25.526  1757.47   25.357  419.850   3.0398  419.138   3.0249 0.7121277 4.288412 
1 1 1    7    1    3 o  292.871   1.6539  859.571   9.3878  851.264   15.259  864.630   11.908  291.722   2.6154  294.020   2.0250 -2.298370 3.307712 
1 1 1    7    1    4 o  190.933   1.2314  364.539   4.7019  370.171   6.6997  359.072   6.6004  192.387   1.7412  189.480   1.7417 2.906189 2.462812 
1 1 1    7    1    5 o  490.012   2.4598  2402.21   24.107  2407.72   34.157  2396.73   34.027  490.572   3.4814  489.451   3.4761 1.120850 4.919678 
1 1 1    7    1    6 o  559.930   3.0025  3142.46   33.358  3180.40   44.606  3094.33   50.245  563.794   3.9559  556.065   4.5179 7.728577 6.005063 
1 1 1    7    1    7 o  527.537   2.8470  2787.71   29.768  2809.40   39.617  2759.58   45.114  529.916   3.7380  525.158   4.2953 4.758118 5.694090 
1 1 1    7    1    8 o  596.758   3.4134  3563.02   40.733  3524.17   57.016  3603.51   58.213  593.439   4.8039  600.078   4.8505 -6.638733 6.826745 
1 1 1    7    1    9 o  121.500   1.3805  147.241   3.3498  139.918   4.5926  155.565   4.8967  118.281   1.9414  124.719   1.9631 -6.438217 2.760943 
1 1 1    7    1   10 o  188.094   1.2679  352.347   4.7579  374.737   7.0387  333.509   6.4563  193.573   1.8181  182.615   1.7677 10.95813 2.535821 
1 1 1    7    1   11 o  178.454   1.5980  319.108   5.6203  314.861   8.6945  322.157   7.3662  177.430   2.4501  179.478   2.0521 -2.047867 3.195981 
1 1 1    7    1   12 o  214.483   1.5500  460.089   6.6489  459.441   9.4274  460.730   9.3787  214.333   2.1992  214.633   2.1848 -0.3005066 3.100005 
1 1 1    7    1   13 o  376.527   1.9736  1417.62   14.859  1436.21   21.268  1399.90   20.770  378.937   2.8062  374.117   2.7758 4.820007 3.947157 
1 1 1    7    1   14 o  381.810   1.9971  1458.08   15.250  1456.61   21.562  1459.55   21.572  381.618   2.8250  382.003   2.8236 -0.3846130 3.994170 
1 1 1    7    1   15 o  328.283   1.9295  1076.29   12.519  1067.48   16.456  1088.38   19.289  326.697   2.5186  329.870   2.9238 -3.172913 3.859009 
1 1 1    7    1   16 o  150.963   1.4764  227.611   4.4118  225.759   5.8245  230.104   6.7572  150.245   1.9383  151.681   2.2274 -1.436279 2.952742 
1 1 1    7    1   17 f  235.931   1.4980  556.497   7.0672  545.673   9.8746  567.863   10.119  233.580   2.1138  238.282   2.1233 -4.701859 2.996061 
1 1 1    7    1   18 o  281.460   1.7822  792.360   9.9296  792.419   15.166  792.315   13.137  281.466   2.6941  281.456   2.3337 0.9979248E-02 3.564337 
1 1 1    7    1   19 o   60.934   2.6866   36.840   3.2371   39.121   5.0283   35.226   4.2303   62.530   4.0207   59.339   3.5645 3.190399 5.373235 
1 1 1    7    1   20 o  270.219   1.6326  730.052   8.8210  741.627   12.654  719.110   12.303  272.302   2.3235  268.137   2.2942 4.164948 3.265272 
1 1 1    7    1   21 f  403.224   2.7661  1628.19   21.854  1632.75   28.228  1621.36   34.527  403.959   3.4939  402.489   4.2891 1.469482 5.532102 
1 1 1    7    1   22 o  167.165   1.4501  279.485   4.8476  281.224   6.9088  277.798   6.8035  167.677   2.0601  166.652   2.0412 1.024292 2.900144 
1 1 1    7    1   23 o  182.848   1.6549  334.288   6.0496  340.338   8.6982  328.619   8.4195  184.449   2.3579  181.247   2.3227 3.202576 3.309734 
1 1 1    7    1   24 f  112.502   1.6058  126.530   3.6106  120.016   5.0416  133.388   5.1733  109.532   2.3015  115.473   2.2400 -5.941833 3.211607 
1 1 1    7    1   25 o   86.093   1.8269   74.145   3.1433   78.068   4.4838   70.354   4.4078   88.332   2.5380   83.853   2.6283 4.478943 3.653702 
1 1 1    7    1   26 o   52.747   2.6624   27.864   2.8075   26.796   3.9531   28.951   3.9878   51.726   3.8212   53.768   3.7084 -2.042225 5.324797 
1 1 1    7    1   27 o   89.899   1.7574   80.840   3.1591   82.857   4.5194   78.913   4.4175   90.995   2.4833   88.803   2.4873 2.191925 3.514743 
1 1 1    7    1   28 f   53.619   2.8084   28.991   2.9700   30.025   3.9293   27.614   4.5361   54.751   3.5884   52.487   4.3212 2.263882 5.616859 
1 1 1    7    1   29 o   85.151   1.8514   72.525   3.1518   74.893   4.5338   70.309   4.3845   86.496   2.6208   83.807   2.6158 2.688622 3.702882 
1 1 1    7    1   30 o  100.572   1.6726  101.197   3.3636   98.769   4.7042  103.736   4.8114   99.338   2.3678  101.805   2.3630 -2.467194 3.345170 
1 1 1    7    1   31 o   64.452   2.5045   40.908   3.1993   35.995   4.2011   47.691   4.9361   59.927   3.5052   68.976   3.5782 -9.049156 5.008963 
1 1 1    7    1   32 o  173.163   1.6303  300.715   5.5791  303.780   7.3651  296.590   8.5461  174.214   2.1138  172.111   2.4827 2.103439 3.260690 
1 1 1    7    1   33 o  123.995   1.7868  153.953   4.4310  154.437   6.2724  153.472   6.2603  124.189   2.5253  123.800   2.5284 0.3888702 3.573520 
1 1 1    7    1   34 o  102.270   1.7681  104.675   3.6147  109.160   5.1853  100.436   5.0416  104.400   2.4834  100.140   2.5173 4.260712 3.536104 
1 1 1    7    1   35 f   30.413   4.8668   9.7499   2.8970   10.906   4.0941   8.5904   4.0997   32.267   6.5721   28.559   7.1798 3.708504 9.733521 
1 1 1    7    1   36 o   76.318   2.3630   58.148   3.5825   56.023   4.7600   60.924   5.4408   74.731   3.1848   77.906   3.4919 -3.175232 4.726092 
1 1 1    7    1   37 o   27.404   5.3937   7.8889   3.0641   8.0952   4.3644   7.6883   4.3028   27.733   7.6322   27.075   7.6236 0.6581764 10.78750 
1 1 1    7    1   38 o  140.074   1.8453  195.927   5.1137  191.865   6.7222  201.507   7.8782  138.378   2.4289  141.770   2.7785 -3.391022 3.690517 
1 1 1    7    1   39 o   59.072   3.7092   35.864   4.0279   33.873   7.1954   36.773   4.8608   57.715   6.2335   60.429   4.0220 -2.713379 7.418418 
1 1 1    7    1   40 o   24.465   5.7632   5.6582   3.4563   8.2845   4.8022   2.8357   4.9784   28.016   8.1079   20.914   8.1928 7.101610 11.52650 
1 1 1    7    1   41 o   84.388   2.6849   72.117   4.3253   72.998   5.3880   70.521   7.2539   85.214   3.1614   83.562   4.3404 1.652184 5.369733 
1 1 1    7    1   42 o   53.134   3.2058   28.579   3.4049   29.576   4.9147   27.657   4.7215   54.022   4.5488   52.245   4.5187 1.777390 6.411691 
1 1 1    7    1   43 o   47.737   3.9520   23.473   3.7603   22.319   5.4556   24.518   5.1901   46.553   5.8596   48.921   5.3046 -2.368179 7.904013 
1 1 1    7    1   44 o   14.942   4.7441  -2.9763   3.1071  -6.4496   4.2939   0.8410   4.5015   12.120   5.8551   17.763   7.4662 -5.643374 9.488245 
1 1 1    7    1   45 o   29.345   5.2211   9.6042   3.2399   13.830   4.5548   5.2766   4.6095   35.722   6.6239   22.969   8.0725 12.75343 10.44223 
1 1 1    7    1   46 o   41.907   3.9103   18.331   3.2773   18.526   4.6609   18.141   4.6091   42.126   5.5321   41.688   5.5280 0.4378815 7.820661 
1 1 1    7    1   47 o   16.682   5.2490  -1.0666   3.5402  -1.1752   4.9269  -0.9507   5.0902   16.459   7.3405   16.906   7.5050 -0.4472198 10.49797 
1 1 1    7    1   48 o   40.407   5.2108   18.546   4.0298   17.378   6.2487   19.377   5.2728   38.449   8.3595   42.364   6.2232 -3.915390 10.42159 
1 1 1    7    1   49 f   21.236   6.2399   3.1117   4.3938   4.1172   6.1771   2.0820   6.2510   22.081   8.9532   20.392   8.6938 1.688271 12.47972 
1 1 1    7    1   50 o   20.905   6.1899   3.2572   4.3508   3.7632   6.1738   2.7580   6.1324   21.358   8.8460   20.452   8.6608 0.9063377 12.37985 
1 1 1    7    1   51 f   24.394   5.4944   2.0848   4.4245   16.816   6.4198 -11.2431   6.1064   35.927   8.9558   12.862   6.3675 23.06571 10.98871 
1 1 1    7    1   52 o   46.440   5.4495   26.111   4.9062   30.339   7.1183   22.285   6.7715   50.883   6.9947   41.998   8.3583 8.885468 10.89899 
1 1 1    7    1   53 f   33.842   6.7052   16.372   4.7953   19.423   6.8437   13.429   6.7211   37.501   9.1850   30.182   9.7711 7.319201 13.41041 
1 1 1    7    2    0 o  114.687   1.9707  134.080   3.8523  136.266   4.4371  127.387   7.7639  116.682   1.9025  112.693   3.4518 0.000000 0.000000 
1 1 1    7    2    1 o   45.096   2.1434   20.042   1.9143   24.467   2.8946   16.603   2.5522   49.454   2.9265   40.738   3.1325 8.716835 4.286825 
1 1 1    7    2    2 o  160.514   1.2099  257.792   3.7481  257.258   6.1681  258.104   4.7194  160.380   1.9230  160.649   1.4689 -0.2686768 2.419778 
1 1 1    7    2    3 o  355.526   1.9304  1260.40   13.223  1279.11   21.940  1249.73   16.570  357.576   3.0679  353.475   2.3439 4.101105 3.860776 
1 1 1    7    2    4 o  295.331   1.7395  874.856   10.206  895.191   13.752  849.928   15.226  299.166   2.2984  291.496   2.6118 7.670135 3.479079 
1 1 1    7    2    5 o  642.925   3.4212  4142.69   43.630  4092.82   65.867  4181.68   58.239  639.435   5.1504  646.414   4.5048 -6.978882 6.842499 
1 1 1    7    2    6 o  254.297   1.5596  644.870   7.8455  659.466   12.078  634.214   10.319  256.776   2.3518  251.818   2.0489 4.958344 3.119133 
1 1 1    7    2    7 o  274.356   1.6522  753.376   8.9815  756.783   11.931  748.919   13.645  275.076   2.1686  273.637   2.4932 1.439545 3.304392 
1 1 1    7    2    8 o  348.591   2.3587  1219.62   16.161  1238.19   21.079  1193.14   25.170  351.832   2.9956  345.350   3.6442 6.482330 4.717396 
1 1 1    7    2    9 o  592.694   3.5890  3516.00   40.158  3513.57   69.372  3517.22   49.249  592.470   5.8544  592.918   4.1531 -0.4483643 7.177906 
1 1 1    7    2   10 o  458.839   2.3268  2104.56   21.343  2148.69   30.760  2063.60   29.637  463.472   3.3185  454.205   3.2625 9.266998 4.653609 
1 1 1    7    2   11 o  629.738   3.3564  3961.72   41.762  4007.71   64.432  3928.40   54.840  632.858   5.0906  626.618   4.3759 6.240173 6.712836 
1 1 1    7    2   12 o  411.338   2.4445  1692.46   20.110  1697.44   28.538  1687.55   28.342  411.939   3.4638  410.737   3.4502 1.201721 4.888942 
1 1 1    7    2   13 o  263.584   1.5245  694.791   8.0357  698.737   11.453  690.964   11.278  264.321   2.1664  262.847   2.1453 1.474182 3.048908 
1 1 1    7    2   14 o  302.718   1.8029  917.430   10.830  923.889   14.470  909.202   16.331  303.934   2.3805  301.502   2.7083 2.431702 3.605738 
1 1 1    7    2   15 o  437.284   2.2478  1912.64   19.659  1918.66   27.900  1906.70   27.704  437.967   3.1852  436.601   3.1727 1.366638 4.495697 
1 1 1    7    2   16 o  627.689   3.1088  3942.00   39.026  3955.03   55.392  3929.15   54.993  628.719   4.4051  626.660   4.3878 2.059143 6.217540 
1 1 1    7    2   17 o  638.336   3.1624  4076.95   40.371  4106.83   57.498  4047.90   56.695  640.640   4.4876  636.031   4.4570 4.609741 6.324770 
1 1 1    7    2   18 o  316.265   1.9173  996.627   11.943  1022.22   18.692  978.968   15.526  319.677   2.9236  312.853   2.4814 6.824249 3.834694 
1 1 1    7    2   19 o  261.176   1.7270  679.442   8.8918  698.636   13.882  666.088   11.579  264.287   2.6263  258.065   2.2434 6.221741 3.453997 
1 1 1    7    2   20 o  185.333   1.4582  343.556   5.4045  338.937   7.6451  348.170   7.6411  184.088   2.0765  186.579   2.0477 -2.490860 2.916309 
1 1 1    7    2   21 o  251.039   1.7024  629.056   8.4524  621.675   11.123  639.144   13.003  249.305   2.2308  252.773   2.5721 -3.468536 3.404730 
1 1 1    7    2   22 o  276.416   1.8033  763.327   9.8379  758.088   12.886  770.646   15.232  275.289   2.3405  277.543   2.7440 -2.254089 3.606604 
1 1 1    7    2   23 o  143.008   1.6650  204.547   4.7617  201.085   6.6823  208.118   6.7871  141.779   2.3566  144.237   2.3528 -2.457870 3.330012 
1 1 1    7    2   24 o  148.384   1.4625  220.208   4.3398  224.036   6.1808  216.486   6.0949  149.656   2.0650  147.112   2.0715 2.543350 2.924965 
1 1 1    7    2   25 o  113.393   1.5957  128.547   3.6152  120.609   5.0460  136.919   5.1819  109.798   2.2979  116.988   2.2147 -7.190384 3.191432 
1 1 1    7    2   26 o   34.975   3.8713   12.287   2.7034   11.939   3.9053   12.607   3.7459   34.496   5.6605   35.455   5.2827 -0.9583664 7.742643 
1 1 1    7    2   27 o   97.592   1.8319   95.472   3.5532   96.807   4.7839   93.831   5.3065   98.358   2.4319   96.826   2.7402 1.532272 3.663724 
1 1 1    7    2   28 o  212.410   1.4968  451.434   6.3583  446.309   8.9746  456.599   9.0095  211.199   2.1247  213.621   2.1088 -2.421707 2.993510 
1 1 1    7    2   29 o  168.724   1.4566  284.740   4.9135  289.116   7.0660  280.644   6.8373  169.978   2.0785  167.471   2.0413 2.506973 2.913279 
1 1 1    7    2   30 o  196.410   2.1090   0.0000   0.0000  ?   ?   386.043   8.2845  ?   ?   196.410   2.1090      ?      ? 
1 1 1    7    2   31 o  155.102   1.6134  241.285   4.9593  244.507   6.6071  237.126   7.5054  156.301   2.1136  153.902   2.4384 2.398712 3.226895 
1 1 1    7    2   32 o  100.435   1.7472  100.951   3.5085   97.619   4.9099  104.428   5.0154   98.741   2.4863  102.128   2.4554 -3.387131 3.494373 
1 1 1    7    2   33 o  105.848   1.9995  112.378   4.2210  114.411   5.7871  110.066   6.1701  106.880   2.7073  104.816   2.9433 2.064125 3.999046 
1 1 1    7    2   34 o  108.691   1.7238  118.289   3.7463  122.211   5.3364  114.477   5.2605  110.469   2.4153  106.914   2.4602 3.555763 3.447651 
1 1 1    7    2   35 o   82.174   2.0772   67.651   3.4081   73.157   4.8825   62.420   4.7594   85.438   2.8573   78.910   3.0157 6.528252 4.154387 
1 1 1    7    2   36 o  100.803   1.8743  101.859   3.7766  106.211   5.3548   97.552   5.3270  102.950   2.6007   98.656   2.6998 4.293686 3.748661 
1 1 1    7    2   37 f   19.444   5.5026   1.3816   3.2914  -0.5176   4.3428   3.9450   5.0454   16.487   7.1420   22.400   8.3729 -5.912724 11.00518 
1 1 1    7    2   38 o   98.311   2.0936   97.104   4.0959   95.199   6.0716   98.695   5.5486   97.409   3.1165   99.213   2.7963 -1.804558 4.187138 
1 1 1    7    2   39 o   39.854   4.2297   16.142   3.3627   15.953   4.9195   16.308   4.6071   39.611   6.2096   40.097   5.7449 -0.4859467 8.459492 
1 1 1    7    2   40 o   40.178   4.9454   16.592   3.8709   19.247   5.8002   14.459   5.1977   43.403   6.6817   36.952   7.2927 6.451523 9.890848 
1 1 1    7    2   41 o   44.431   4.6298   21.030   3.8253   13.880   5.3879   28.297   5.4320   36.036   7.7009   52.826   5.1415 -16.78912 9.259542 
1 1 1    7    2   42 o   26.321   6.0775   6.9287   3.7407   5.0162   5.1966   8.9854   5.3889   23.625   8.5440   29.018   8.6454 -5.392660 12.15494 
1 1 1    7    2   43 o   49.799   3.3634   25.286   3.3407   27.823   4.7860   22.876   4.6652   52.270   4.5781   47.328   4.9286 4.941730 6.726826 
1 1 1    7    2   44 o   17.388   5.0885   0.7163   3.0200  -1.8231   4.4444   2.8947   4.1164   15.309   6.8947   19.467   7.4857 -4.157585 10.17706 
1 1 1    7    2   45 o   23.204   5.3024   5.0604   3.2076   9.3976   4.4261   0.2630   4.6550   29.073   7.5472   17.336   7.4500 11.73719 10.60484 
1 1 1    7    2   46 o   30.580   5.6418   10.293   3.4587   8.6768   4.4931   12.644   5.4187   27.799   7.7783   33.361   8.1743 -5.562035 11.28370 
1 1 1    7    2   47 o   18.995   5.4932   1.1473   3.4192   4.6894   5.2235  -1.5081   4.5228   22.506   8.4963   15.484   6.9653 7.021732 10.98646 
1 1 1    7    2   48 o   20.109   6.4053  -3.8611   5.0436   5.7497   9.2467  -7.9314   6.0175   25.917   10.786   14.301   6.9126 11.61596 12.81064 
1 1 1    7    2   49 o   32.612   7.2287   13.705   5.1209   13.261   9.0008   13.917   6.2268   31.653   11.264   33.571   9.0625 -1.917845 14.45742 
1 1 1    7    2   50 o   41.193   7.0073   21.628   5.5574   19.515   6.9821   25.280   9.1800   39.296   9.0627   43.090   10.690 -3.793457 14.01454 
1 1 1    7    2   51 o   19.617   6.0396   1.9983   4.4349   1.9260   6.3179   2.0686   6.2269   19.607   8.5548   19.627   8.5278 -0.1949501E-01 12.07923 
1 1 1    7    2   52 o   21.412   6.2910   4.4208   4.4363   4.1240   6.1893   4.7343   6.3620   21.092   8.8037   21.731   8.9889 -0.6398659 12.58197 
1 1 1    7    2   53 o   22.330   6.9248   4.2337   5.5092   1.8621   6.6273   9.5381   9.9114   19.200   8.5396   25.459   10.904 -6.259657 13.84965 
1 1 1    7    3    0 o  516.445   4.2228  2670.04   37.764  2669.83   43.612  2670.65   75.500  516.555   4.2221  516.334   7.3145 0.000000 0.000000 
1 1 1    7    3    1 o  244.919   1.4603  598.084   6.9144  607.254   11.379  592.717   8.7059  246.397   2.3092  243.441   1.7881 2.956131 2.920524 
1 1 1    7    3    2 o  627.413   3.5710  3938.78   38.807  3944.34   77.624  3936.94   44.809  627.542   6.1848  627.284   3.5716 0.2581177 7.141976 
1 1 1    7    3    3 o  288.806   1.6427  834.091   9.1690  834.957   15.049  833.580   11.563  288.917   2.6044  288.695   2.0026 0.2221985 3.285337 
1 1 1    7    3    4 o  483.837   2.8127  2341.53   27.211  2304.68   37.971  2380.43   39.014  479.927   3.9559  487.748   3.9994 -7.820618 5.625359 
1 1 1    7    3    5 f  183.048   1.3069  335.920   4.7527  342.649   6.4002  327.648   7.0962  185.098   1.7289  180.998   1.9603 4.099808 2.613773 
1 1 1    7    3    6 o  257.026   1.4651  660.692   7.5313  658.191   10.592  663.250   10.710  256.534   2.0645  257.518   2.0795 -0.9836731 2.930296 
1 1 1    7    3    7 o   25.577   3.4374   7.2897   1.6759   10.604   2.2796   3.3913   2.4722   32.558   3.5009   18.595   5.9167 13.96324 6.874847 
1 1 1    7    3    8 o  198.172   1.3743  392.041   5.3830  388.126   7.0725  397.432   8.2991  197.000   1.7951  199.344   2.0816 -2.344406 2.748688 
1 1 1    7    3    9 o  463.715   2.5321  2157.50   23.351  2084.59   34.584  2218.59   31.656  456.483   3.7881  470.947   3.3609 -14.46381 5.064147 
1 1 1    7    3   10 o  184.709   1.2594  341.078   4.6515  349.154   6.6506  333.344   6.5082  186.849   1.7797  182.570   1.7824 4.279419 2.518766 
1 1 1    7    3   11 o  675.163   3.5818  4564.44   47.940  4537.98   72.678  4584.82   63.784  673.400   5.3964  676.925   4.7113 -3.525330 7.163609 
1 1 1    7    3   12 o  314.443   2.0779  998.411   12.529  1023.55   15.741  954.943   20.697  319.906   2.4602  308.979   3.3493 10.92725 4.155791 
1 1 1    7    3   13 o  344.007   1.9765  1186.21   13.509  1207.36   18.183  1160.15   20.183  347.441   2.6167  340.573   2.9630 6.868317 3.953020 
1 1 1    7    3   14 o  380.218   2.1464  1449.59   16.217  1412.46   24.184  1479.92   21.859  375.778   3.2179  384.659   2.8413 -8.880249 4.292790 
1 1 1    7    3   15 o  247.264   1.6071  611.888   7.8740  608.421   11.961  614.540   10.461  246.643   2.4247  247.885   2.1100 -1.241745 3.214190 
1 1 1    7    3   16 o  362.966   1.9352  1315.84   14.035  1277.01   19.336  1359.08   20.403  357.315   2.7058  368.617   2.7675 -11.30231 3.870389 
1 1 1    7    3   17 o  270.000   1.7231  729.885   9.2108  723.836   14.031  734.466   12.210  269.013   2.6079  270.988   2.2528 -1.975769 3.446248 
1 1 1    7    3   18 o  443.163   2.2884  1963.97   20.278  1992.50   29.070  1936.92   28.300  446.296   3.2568  440.029   3.2157 6.266174 4.576879 
1 1 1    7    3   19 o  249.236   1.5663  621.298   7.8073  619.553   11.061  623.031   11.022  248.888   2.2221  249.585   2.2080 -0.6977692 3.132533 
1 1 1    7    3   20 o  131.955   1.8889  173.049   4.6674  177.337   8.2437  171.027   5.6624  133.144   3.0958  130.766   2.1651 2.378082 3.777760 
1 1 1    7    3   21 o  119.859   1.7164  144.336   4.0922  151.330   5.5920  136.273   6.0045  123.001   2.2731  116.717   2.5722 6.283424 3.432728 
1 1 1    7    3   22 o  213.348   1.4906  455.203   6.3594  460.669   9.0852  449.952   8.9047  214.603   2.1167  212.093   2.0992 2.510483 2.981178 
1 1 1    7    3   23 o  298.270   2.2285  890.083   12.973  889.558   16.621  890.901   20.754  298.179   2.7871  298.361   3.4780 -0.1825256 4.456916 
1 1 1    7    3   24 o  150.368   1.4643  226.176   4.4033  222.567   6.2149  229.813   6.2396  149.164   2.0833  151.573   2.0583 -2.409302 2.928567 
1 1 1    7    3   25 o  231.066   1.5310  533.958   7.0740  523.901   9.8979  544.459   10.114  228.842   2.1626  233.289   2.1676 -4.446625 3.061954 
1 1 1    7    3   26 o  108.168   1.7286  117.135   3.7059  117.517   4.9263  116.637   5.6248  108.376   2.2728  107.960   2.6050 0.4160461 3.457147 
1 1 1    7    3   27 o   81.120   1.9011   65.803   3.0821   62.412   4.2976   69.395   4.4226   78.969   2.7211   83.271   2.6556 -4.301910 3.802147 
1 1 1    7    3   28 o  123.419   1.5415  152.328   3.8038  155.864   5.4655  149.007   5.2971  124.807   2.1896  122.031   2.1704 2.775612 3.083008 
1 1 1    7    3   29 f  104.050   1.8191  108.966   3.7339  104.567   5.7120  112.247   4.9340  102.197   2.7946  105.903   2.3295 -3.705940 3.638196 
1 1 1    7    3   30 o   17.769   5.0842   1.0728   2.8203   2.5628   4.2695  -0.0806   3.7564   19.748   7.6175   15.789   6.7357 3.958920 10.16843 
1 1 1    7    3   31 o  113.734   1.8610  129.281   4.2261  133.589   6.1927  125.526   5.7817  115.501   2.6808  111.967   2.5819 3.534424 3.721938 
1 1 1    7    3   32 o  146.801   1.6106  215.849   4.7011  216.825   6.3229  214.642   7.0298  147.182   2.1480  146.422   2.4005 0.7599030 3.221262 
1 1 1    7    3   33 o  101.388   1.9240  102.900   3.8999  106.803   5.5842   99.185   5.4489  103.264   2.7038   99.511   2.7378 3.753044 3.847917 
1 1 1    7    3   34 o   76.086   2.1426   58.079   3.2568   61.008   4.5924   55.115   4.6194   78.023   2.9430   74.150   3.1149 3.873650 4.285279 
1 1 1    7    3   35 o  149.709   1.5778  224.431   4.7242  222.719   6.6789  226.145   6.6832  149.137   2.2392  150.281   2.2236 -1.144104 3.155670 
1 1 1    7    3   36 f   83.591   2.1305   70.087   3.5563   75.313   5.0699   65.024   4.9897   86.666   2.9250   80.515   3.0986 6.150330 4.261087 
1 1 1    7    3   37 o   25.171   5.3133   6.2436   3.0863   9.6567   4.3746   2.8611   4.3549   30.201   7.3105   20.142   7.7124 10.05890 10.62663 
1 1 1    7    3   38 o   22.746   4.9258   3.0152   3.1892  -4.0344   4.4418   10.516   4.5818   13.981   6.5146   31.511   7.3902 -17.52977 9.851672 
1 1 1    7    3   39 o  131.610   2.1799  172.620   5.3231  177.419   9.5685  170.470   6.4059  132.827   3.6019  130.394   2.4563 2.432541 4.359719 
1 1 1    7    3   40 o   70.141   3.0196   49.414   4.2204   52.121   6.3010   47.213   5.6836   71.858   4.3843   68.424   4.1533 3.434380 6.039197 
1 1 1    7    3   41 o   22.733   5.3254   3.5351   3.4414   9.4549   4.7609  -2.9426   4.9801   29.725   7.8793   15.741   7.1662 13.98393 10.65070 
1 1 1    7    3   42 o   61.395   3.0334   38.470   3.6892   35.243   5.4587   41.184   5.0054   58.944   4.6305   63.847   3.9198 -4.902767 6.066816 
1 1 1    7    3   43 o   14.674   4.8485  -4.4761   3.4341  -5.3954   4.4220  -3.0790   5.4510   12.976   6.1886   16.373   7.4654 -3.396731 9.697022 
1 1 1    7    3   44 o   44.132   3.7599   20.045   3.3185   19.915   4.6675   20.178   4.7190   43.990   5.3052   44.274   5.3293 -0.2839584 7.519750 
1 1 1    7    3   45 o   20.023   5.5223   1.1694   3.4272  -2.4962   4.4110   6.7524   5.4439   14.647   6.6909   25.398   8.7873 -10.75074 11.04469 
1 1 1    7    3   46 o   21.223   5.8270   3.6292   3.5449   4.5365   5.1480   2.8111   4.8885   22.336   8.4339   20.110   8.0426 2.225981 11.65393 
1 1 1    7    3   47 o   19.755   5.8008   1.6774   3.5804   3.6463   6.2366   0.7095   4.3727   22.370   9.0267   17.140   7.2881 5.229984 11.60167 
1 1 1    7    3   48 o   21.332   6.4108   1.6711   4.3463   0.1127   5.1277   5.6475   8.1909   17.537   7.6787   25.127   10.268 -7.590414 12.82154 
1 1 1    7    3   49 o   23.831   6.7799   5.3592   5.0300   1.1373   8.9330   7.3193   6.0866   22.338   9.9260   25.325   9.2380 -2.987177 13.55970 
1 1 1    7    3   50 o   19.599   5.8719   1.3764   4.2047  -2.7154   5.9258   5.5255   5.9672   16.368   7.5873   22.830   8.9638 -6.462271 11.74383 
1 1 1    7    3   51 o   20.797   6.2124   3.4411   4.4677   2.1669   6.5058   4.5783   6.1460   19.949   8.6927   21.644   8.8777 -1.695436 12.42488 
1 1 1    7    3   52 o   23.443   6.5496   6.1879   4.6738   3.1072   6.5019   9.4819   6.7232   20.471   8.8012   26.415   9.7019 -5.944355 13.09914 
1 1 1    7    3   53 o   26.885   7.3622   10.827   5.4291   9.3828   6.7066   13.574   9.2475   25.457   9.6223   28.314   11.145 -2.856468 14.72444 
1 1 1    7    4    0 o  426.031   3.5725  1788.27   25.868  1763.36   29.510  1870.90   53.749  419.827   3.5151  432.235   6.2205 0.000000 0.000000 
1 1 1    7    4    1 o  321.204   1.7745  1027.79   10.998  1047.79   18.205  1016.30   13.801  323.644   2.8125  318.765   2.1647 4.878876 3.549069 
1 1 1    7    4    2 o  382.200   2.4305  1449.96   17.395  1494.00   30.764  1429.26   21.090  386.402   3.9808  377.997   2.7897 8.405304 4.860997 
1 1 1    7    4    3 o  234.482   1.6258  550.075   6.9132  549.581   12.853  550.277   8.2005  234.398   2.7417  234.566   1.7480 -0.1682281 3.251505 
1 1 1    7    4    4 o  330.687   1.8243  1095.02   11.671  1088.99   19.078  1098.63   14.754  329.948   2.8910  331.426   2.2258 -1.477661 3.648540 
1 1 1    7    4    5 o  160.490   1.2458  253.422   3.7805  270.260   6.6107  245.239   4.6085  164.384   2.0108  156.595   1.4715 7.788940 2.491652 
1 1 1    7    4    6 o  463.875   2.6958  2149.17   24.981  2225.44   36.418  2081.39   34.331  471.633   3.8608  456.118   3.7634 15.51437 5.391592 
1 1 1    7    4    7 o  450.013   2.6237  2025.94   23.614  2023.66   33.300  2028.26   33.491  449.758   3.7020  450.268   3.7190 -0.5101929 5.247482 
1 1 1    7    4    8 o  204.025   1.2948  416.302   5.2835  416.486   7.4718  416.119   7.4721  204.070   1.8307  203.980   1.8316 0.9010315E-01 2.589621 
1 1 1    7    4    9 f  454.340   2.4945  2060.59   22.363  2091.20   34.694  2038.83   29.251  457.208   3.7941  451.471   3.2395 5.737488 4.988920 
1 1 1    7    4   10 o  479.507   2.6064  2296.93   24.710  2320.71   38.012  2279.53   32.519  481.642   3.9460  477.373   3.4061 4.268555 5.212739 
1 1 1    7    4   11 o  155.779   1.3899  242.786   4.3286  250.272   6.1076  235.231   6.1356  158.193   1.9304  153.365   2.0003 4.827774 2.779894 
1 1 1    7    4   12 o  850.774   4.4854  7223.75   75.243  7119.98   98.145  7371.70  117.188  843.451   5.8181  858.097   6.8284 -14.64648 8.970889 
1 1 1    7    4   13 o  281.083   1.5922  790.139   8.9503  785.968   12.594  794.395   12.722  280.334   2.2462  281.833   2.2571 -1.498779 3.184319 
1 1 1    7    4   14 o  244.968   1.4765  599.207   7.2263  620.237   10.519  580.412   9.9442  249.032   2.1120  240.904   2.0639 8.127045 2.953002 
1 1 1    7    4   15 f  177.540   1.4412  315.271   5.0637  315.023   7.7411  315.456   6.6946  177.478   2.1809  177.602   1.8847 -0.1246338 2.882418 
1 1 1    7    4   16 o  306.324   1.8494  937.772   11.202  943.592   17.210  933.494   14.756  307.144   2.8016  305.505   2.4151 1.638763 3.698886 
1 1 1    7    4   17 o  616.968   3.0649  3808.40   37.816  3839.06   53.921  3778.72   53.050  619.410   4.3526  614.526   4.3163 4.883850 6.129890 
1 1 1    7    4   18 o   77.380   2.0064   59.960   3.1017   57.708   4.4333   62.120   4.3410   75.955   2.9184   78.806   2.7543 -2.851418 4.012836 
1 1 1    7    4   19 o  555.338   2.7892  3085.44   30.977  3102.97   44.090  3068.34   43.532  556.895   3.9585  553.780   3.9304 3.114685 5.578350 
1 1 1    7    4   20 o  313.945   1.9234  984.400   11.920  995.135   18.449  976.709   15.617  315.404   2.9247  312.485   2.4988 2.919342 3.846801 
1 1 1    7    4   21 o  222.734   1.7511  495.889   7.7937  504.706   11.301  487.893   10.762  224.620   2.5156  220.849   2.4366 3.770844 3.502202 
1 1 1    7    4   22 o  183.854   1.4572  338.132   5.3576  332.274   7.5735  343.999   7.5801  182.260   2.0777  185.449   2.0437 -3.188675 2.914357 
1 1 1    7    4   23 o   89.486   2.0514   80.276   3.6642   84.784   5.1330   75.592   5.2324   92.054   2.7880   86.918   3.0100 5.136909 4.102778 
1 1 1    7    4   24 o   41.381   4.0208   16.750   3.1335   11.581   4.0593   24.373   4.9294   33.438   6.3007   49.324   4.9969 -15.88608 8.041607 
1 1 1    7    4   25 o  182.793   1.5409  334.134   5.5957  333.057   7.4884  335.494   8.4205  182.464   2.0520  183.122   2.2992 -0.6575012 3.081701 
1 1 1    7    4   26 o  106.217   1.6251  112.611   3.4481  119.644   5.0181  106.321   4.7460  109.351   2.2945  103.083   2.3020 6.268066 3.250251 
1 1 1    7    4   27 o   38.852   3.4955   15.266   2.6911   13.184   3.8660   17.223   3.7484   36.252   5.3321   41.453   4.5213 -5.200661 6.990991 
1 1 1    7    4   28 o  137.721   1.6201  191.054   4.4030  181.520   6.7072  198.274   5.8368  134.673   2.4902  140.769   2.0732 -6.096191 3.240213 
1 1 1    7    4   29 o  217.846   1.5142  474.838   6.5951  477.524   9.4596  472.297   9.1996  218.444   2.1652  217.249   2.1173 1.195374 3.028403 
1 1 1    7    4   30 o  149.439   1.5876  223.307   4.6851  224.736   7.2335  222.274   6.1492  149.840   2.4137  149.037   2.0630 0.8037109 3.175220 
1 1 1    7    4   31 o  158.994   1.5905  252.974   5.0227  252.467   6.7177  253.617   7.5637  158.823   2.1148  159.166   2.3761 -0.3430939 3.180914 
1 1 1    7    4   32 o  102.000   1.9990  103.721   4.0665  110.643   6.0348   97.964   5.5036  105.100   2.8710   98.900   2.7824 6.200104 3.998050 
1 1 1    7    4   33 o   43.463   3.2350   18.943   2.8088   17.732   3.8885   20.264   4.0617   42.011   4.6279   44.915   4.5215 -2.904060 6.470056 
1 1 1    7    4   34 o   64.347   2.6670   41.822   3.3679   43.037   4.3966   40.097   5.2395   65.510   3.3557   63.185   4.1462 2.324875 5.333981 
1 1 1    7    4   35 o   74.580   2.3799   55.900   3.5213   54.933   5.3038   56.662   4.7087   73.987   3.5843   75.173   3.1319 -1.186501 4.759854 
1 1 1    7    4   36 o  125.466   1.8170  157.285   4.5331  153.622   6.0615  161.935   6.8283  123.825   2.4476  127.106   2.6861 -3.281090 3.633960 
1 1 1    7    4   37 o   64.119   2.6944   41.300   3.4515   43.984   4.9358   38.732   4.8283   66.163   3.7300   62.075   3.8891 4.088882 5.388722 
1 1 1    7    4   38 o  106.613   2.0617  112.666   4.3170  120.980   6.8813  107.271   5.5436  109.792   3.1338  103.435   2.6798 6.357315 4.123333 
1 1 1    7    4   39 o   72.639   2.7419   52.656   3.9168   55.520   6.1954   50.749   5.0553   74.233   4.1730   71.044   3.5579 3.188599 5.483815 
1 1 1    7    4   40 o   80.900   2.5172   66.044   4.0548   68.207   5.5375   63.545   5.9538   82.359   3.3619   79.441   3.7473 2.917442 5.034323 
1 1 1    7    4   41 o   91.540   2.3873   84.744   4.2824   82.092   6.7113   86.565   5.5618   90.266   3.7175   92.814   2.9962 -2.548210 4.774656 
1 1 1    7    4   42 o   14.900   4.8729  -4.3763   3.4050  -1.5019   5.2604  -6.4490   4.4670   17.231   7.6418   12.570   6.0483 4.661296 9.745739 
1 1 1    7    4   43 o   20.239   5.6789   2.6387   3.4218   3.1092   4.5114   2.0014   5.2505   20.332   7.8329   20.146   8.2247 0.1859226 11.35781 
1 1 1    7    4   44 o   33.330   5.1259   12.244   3.3632   9.7809   5.0846   14.161   4.4844   29.737   8.2596   36.923   6.0727 -7.185831 10.25177 
1 1 1    7    4   45 o   20.587   5.3089   3.2801   3.0677   6.5855   4.3623   0.0462   4.3149   24.652   7.8611   16.521   7.1373 8.131031 10.61786 
1 1 1    7    4   46 o   24.650   5.6696   6.6246   3.3482   3.8479   5.0844   8.7509   4.4492   21.436   8.3036   27.864   7.7220 -6.427866 11.33926 
1 1 1    7    4   47 o   21.220   5.4052   3.7459   3.3290  -1.2615   5.1113   7.4349   4.3871   16.683   7.4575   25.757   7.8264 -9.074104 10.81046 
1 1 1    7    4   48 o   25.065   6.2090   7.1123   3.9108   8.5315   5.2238   5.3024   5.8989   26.916   8.6043   23.214   8.9540 3.701431 12.41809 
1 1 1    7    4   49 o   21.729   6.1225   4.2327   4.0730   6.1678   4.7552  -1.0972   7.8917   23.431   8.2025   20.028   9.0918 3.403263 12.24506 
1 1 1    7    4   50 o   31.207   6.6970   12.822   4.5654   11.687   6.6245   13.849   6.3006   29.735   9.7033   32.679   9.2328 -2.944201 13.39399 
1 1 1    7    4   51 o   26.406   7.1737   6.7764   5.1909   2.2590   6.2385   16.942   9.3586   19.768   8.5617   33.044   11.513 -13.27608 14.34745 
1 1 1    7    4   52 o   17.660   5.9707  -5.3195   5.4173  -7.5517   6.5939  -0.6845   9.5019   14.724   7.1420   20.596   9.5703 -5.871805 11.94146 
1 1 1    7    4   53 o   21.654   6.3689   4.4985   5.2625   9.8369   6.4990  -5.6677   8.9685   25.824   9.5325   17.483   8.4488 8.340509 12.73778 
1 1 1    7    5    0 o  191.494   2.5798  367.174   9.8721  364.667   13.901  369.725   14.022  190.834   3.6453  192.154   3.6516 0.000000 0.000000 
1 1 1    7    5    1 o   85.752   1.2805   73.229   2.1353   74.872   3.4684   72.226   2.7096   86.522   2.0043   84.982   1.5942 1.540169 2.561037 
1 1 1    7    5    2 f   90.290   1.3803   80.094   2.1830   84.519   4.3483   78.603   2.5241   91.925   2.3651   88.655   1.4235 3.269508 2.760506 
1 1 1    7    5    3 o  160.498   1.3881  258.482   4.0699  255.534   7.4530  259.735   4.8581  159.839   2.3314  161.156   1.5073 -1.317596 2.776218 
1 1 1    7    5    4 o  170.343   1.3133  289.762   4.4117  292.821   6.8520  287.595   5.7659  171.109   2.0023  169.578   1.7001 1.530579 2.626638 
1 1 1    7    5    5 o  164.019   1.6316  269.013   5.3514  275.248   7.6254  262.961   7.5120  165.892   2.2983  162.147   2.3164 3.745239 3.263131 
1 1 1    7    5    6 o   65.808   1.8189   43.363   2.2146   43.442   2.6674   43.189   3.9728   65.906   2.0236   65.709   3.0231 0.1971817 3.637854 
1 1 1    7    5    7 o  325.000   1.8842  1059.30   12.143  1079.42   16.236  1033.75   18.292  328.517   2.4711  321.483   2.8450 7.034027 3.768316 
1 1 1    7    5    8 f  278.440   1.6911  773.217   9.2719  763.166   12.058  787.757   14.503  276.237   2.1825  280.644   2.5839 -4.407806 3.382293 
1 1 1    7    5    9 o  522.373   3.3688  2746.10   34.843  2856.40   46.666  2607.15   52.378  534.320   4.3669  510.427   5.1308 23.89206 6.737586 
1 1 1    7    5   10 o  603.070   3.8442  3654.90   45.685  3733.44   60.054  3547.01   70.385  610.833   4.9158  595.307   5.9117 15.52618 7.688482 
1 1 1    7    5   11 o  557.226   2.7757  3106.18   30.934  3110.37   43.788  3102.00   43.706  557.602   3.9265  556.851   3.9244 0.7505493 5.551366 
1 1 1    7    5   12 o  435.530   2.4067  1896.33   20.732  1890.25   27.338  1904.56   31.805  434.718   3.1444  436.342   3.6445 -1.624146 4.813426 
1 1 1    7    5   13 o  443.304   2.4388  1966.91   21.433  1974.54   28.516  1957.01   32.495  444.301   3.2091  442.307   3.6733 1.993530 4.877663 
1 1 1    7    5   14 o  625.912   3.3479  3911.07   41.355  3973.54   64.141  3866.63   54.101  630.152   5.0893  621.672   4.3513 8.479980 6.695870 
1 1 1    7    5   15 o  381.733   2.0117  1457.36   15.358  1444.38   21.560  1470.74   21.882  380.008   2.8367  383.459   2.8532 -3.451324 4.023435 
1 1 1    7    5   16 o  618.494   3.0692  3827.37   37.964  3847.34   53.983  3807.83   53.401  620.089   4.3529  616.899   4.3282 3.190613 6.138451 
1 1 1    7    5   17 o  194.339   1.5193  377.220   5.8254  380.844   9.0299  374.637   7.6240  195.135   2.3138  193.543   1.9696 1.591995 3.038551 
1 1 1    7    5   18 o  343.990   1.8756  1183.56   12.904  1185.06   18.328  1182.08   18.170  344.206   2.6624  343.774   2.6427 0.4326782 3.751297 
1 1 1    7    5   19 o  498.252   2.5345  2483.45   25.256  2463.55   35.502  2503.84   35.936  496.232   3.5771  500.272   3.5916 -4.039764 5.069074 
1 1 1    7    5   20 o   48.166   3.3070   22.769   3.1533   26.675   4.8991   20.007   4.1202   51.623   4.7450   44.710   4.6077 6.913734 6.614091 
1 1 1    7    5   21 o  208.063   1.5989  433.055   6.6000  433.282   8.7953  432.763   9.9850  208.129   2.1129  207.997   2.4003 0.1319427 3.197793 
1 1 1    7    5   22 o   91.856   2.0440   84.267   3.6776   85.163   5.8369   83.677   4.7359   92.255   3.1634   91.456   2.5891 0.7991028 4.087917 
1 1 1    7    5   23 o  152.579   1.5547  232.353   4.6875  236.229   7.2368  229.551   6.1528  153.669   2.3547  151.488   2.0308 2.180450 3.109413 
1 1 1    7    5   24 o  174.036   1.4398  303.013   5.0094  301.820   7.1802  304.145   6.9922  173.702   2.0668  174.371   2.0050 -0.6694489 2.879515 
1 1 1    7    5   25 o  227.641   1.6245  519.018   7.3577  524.123   9.9382  512.826   10.945  228.887   2.1710  226.394   2.4173 2.492310 3.249089 
1 1 1    7    5   26 o   80.095   1.9211   64.264   3.0738   60.966   4.3598   67.523   4.3344   78.048   2.7930   82.141   2.6384 -4.093384 3.842134 
1 1 1    7    5   27 o  272.338   1.7916  742.188   9.6346  742.469   14.857  741.984   12.656  272.367   2.7275  272.310   2.3239 0.5712891E-01 3.583236 
1 1 1    7    5   28 o  269.069   1.6443  724.544   8.8485  718.571   12.515  730.513   12.512  267.959   2.3353  270.178   2.3155 -2.219147 3.288650 
1 1 1    7    5   29 o  215.808   1.5144  465.837   6.5339  474.272   9.3935  457.931   9.0945  217.699   2.1574  213.918   2.1257 3.780930 3.028723 
1 1 1    7    5   30 o  186.796   1.5957  348.652   5.8839  352.772   9.1079  345.701   7.7082  187.729   2.4258  185.863   2.0736 1.866165 3.191314 
1 1 1    7    5   31 o  124.158   1.6751  154.152   4.1373  152.706   5.5584  155.949   6.1952  123.512   2.2501  124.803   2.4820 -1.291084 3.350143 
1 1 1    7    5   32 o   65.960   2.4687   44.299   3.2049   50.878   4.4057   36.904   4.6707   71.261   3.0913   60.658   3.8500 10.60223 4.937479 
1 1 1    7    5   33 o   67.935   2.3360   46.448   3.1400   38.173   4.3881   55.131   4.4951   61.697   3.5562   74.174   3.0301 -12.47701 4.672051 
1 1 1    7    5   34 o   23.635   5.3345   5.5230   2.8744   4.4224   4.1050   6.5818   4.0262   21.990   7.6284   25.281   7.4589 -3.290665 10.66900 
1 1 1    7    5   35 o  121.037   2.0852  148.709   4.7907  152.999   5.9544  140.834   8.0671  123.592   2.4089  118.481   3.4044 5.111359 4.170441 
1 1 1    7    5   36 o   99.753   1.9110   99.722   3.8108  100.424   5.4819   99.066   5.3012  100.089   2.7385   99.416   2.6662 0.6731262 3.822022 
1 1 1    7    5   37 o   45.638   3.8555   20.437   3.4683   25.593   5.4483   16.923   4.4973   50.344   5.4110   40.932   5.4937 9.412701 7.711017 
1 1 1    7    5   38 o  100.290   1.9496  100.795   3.9086  103.757   5.6339   98.046   5.4272  101.708   2.7697   98.872   2.7445 2.835953 3.899173 
1 1 1    7    5   39 o  122.509   1.7833  150.574   4.3595  149.392   6.3696  151.616   5.9795  122.045   2.6095  122.974   2.4312 -0.9289703 3.566580 
1 1 1    7    5   40 o   20.939   5.3749   3.1436   3.1617  -0.4505   4.6069   6.3437   4.3471   16.990   7.3578   24.889   7.8372 -7.898880 10.74987 
1 1 1    7    5   41 o  125.267   1.8272  157.480   4.5768  152.896   6.4358  162.170   6.5100  123.419   2.6073  127.115   2.5607 -3.696404 3.654429 
1 1 1    7    5   42 o   25.195   6.1519   4.1651   3.8011   11.333   6.7644   0.8574   4.5951   32.299   9.6990   18.091   7.5707 14.20852 12.30386 
1 1 1    7    5   43 o   72.834   2.4432   53.615   3.5589   53.894   5.0345   53.336   5.0317   73.025   3.4471   72.642   3.4633 0.3828125 4.886428 
1 1 1    7    5   44 o   57.843   3.9987   36.647   4.1898   40.415   5.1340   29.135   7.2494   63.019   4.0734   52.667   6.8823 10.35237 7.997405 
1 1 1    7    5   45 o   29.710   5.1368   9.7111   3.1659   5.6217   4.3624   14.262   4.6017   23.210   7.8742   36.209   6.5988 -12.99860 10.27361 
1 1 1    7    5   46 o   29.381   5.6490   10.630   3.6663   4.5404   6.2374   13.845   4.5318   23.238   9.1516   35.523   6.6252 -12.28558 11.29796 
1 1 1    7    5   47 o   25.007   5.6952   6.9284   3.4035   3.9137   5.1517   9.2633   4.5338   21.480   8.3506   28.533   7.7466 -7.052904 11.39042 
1 1 1    7    5   48 o   42.983   5.0788   20.178   4.1642   14.633   5.4617   27.877   6.4356   35.356   7.9217   50.610   6.3580 -15.25481 10.15766 
1 1 1    7    5   49 o   30.113   6.3487   11.251   4.1096   11.841   5.4548   10.477   6.2498   31.202   8.5086   29.024   9.4248 2.177807 12.69740 
1 1 1    7    5   50 o   18.839   6.1853  -1.9405   5.3152  -4.5842   9.7103  -0.8096   6.3512   19.684   9.2930   17.994   8.1654 1.689407 12.37068 
1 1 1    7    5   51 o   18.714   5.8716  -0.1960   4.6019  -4.9827   6.6290   4.2567   6.3935   15.927   7.5914   21.501   8.9594 -5.574098 11.74313 
1 1 1    7    5   52 o   20.039   8.7648   2.3524   6.6659   2.3524   6.6659  ?   ?    20.039   8.7648  ?   ?       ?      ? 
1 1 1    7    5   53 o   27.578   7.7249   12.969   6.3958   9.5985   8.7231   16.888   9.4056   24.836   10.414   30.321   11.412 -5.484791 15.44977 
1 1 1    7    6    0 o  205.308   1.8026  421.756   7.3989  425.526   10.474  418.001   10.453  206.224   2.5403  204.391   2.5581 0.000000 0.000000 
1 1 1    7    6    1 o  387.842   2.0598  1510.70   15.593  1476.48   24.789  1533.10   20.057  384.181   3.2262  391.504   2.5616 -7.323212 4.119507 
1 1 1    7    6    2 o  445.116   3.5801  2005.70   25.734  1944.59   56.379  2021.79   28.923  440.668   6.3970  449.563   3.2168 -8.895813 7.160299 
1 1 1    7    6    3 o  277.642   1.8825  767.395   9.8133  781.560   17.218  760.580   11.943  279.520   3.0800  275.765   2.1654 3.755219 3.764990 
1 1 1    7    6    4 o  434.721   2.6028  1904.76   20.638  1856.09   37.752  1925.51   24.648  430.691   4.3827  438.751   2.8089 -8.059662 5.205530 
1 1 1    7    6    5 o  475.746   2.5921  2259.10   24.300  2294.15   37.881  2234.59   31.677  478.858   3.9554  472.634   3.3511 6.224518 5.184105 
1 1 1    7    6    6 o  348.041   2.1074  1211.13   14.657  1223.59   21.210  1199.75   20.278  349.752   3.0321  346.330   2.9275 3.421295 4.214726 
1 1 1    7    6    7 f  139.013   1.9924  193.268   5.5393  193.268   5.5393  ?   ?   139.013   1.9924  ?   ?       ?      ? 
1 1 1    7    6    8 o  276.037   1.6619  761.102   9.0686  755.752   11.929  768.427   13.958  274.892   2.1698  277.182   2.5179 -2.289795 3.323845 
1 1 1    7    6    9 o  587.351   3.5655  3443.99   39.392  3475.70   68.712  3428.47   48.077  589.295   5.8300  585.406   4.1063 3.889526 7.130998 
1 1 1    7    6   10 o  145.506   1.4045  211.298   4.0711  207.014   5.4923  216.522   6.0649  143.873   1.9087  147.139   2.0609 -3.265945 2.809056 
1 1 1    7    6   11 o  450.825   2.4881  2034.91   22.209  2046.45   29.440  2019.68   33.832  452.318   3.2543  449.331   3.7647 2.987152 4.976267 
1 1 1    7    6   12 o  412.215   2.7693  1702.83   22.354  1714.69   28.872  1685.07   35.323  414.026   3.4867  410.403   4.3034 3.623077 5.538627 
1 1 1    7    6   13 o  105.709   1.4475  111.397   3.0280  114.177   4.6568  109.361   3.9857  106.847   2.1792  104.571   1.9057 2.276009 2.894945 
1 1 1    7    6   14 o  540.993   2.7093  2927.67   29.313  2944.87   41.714  2910.89   41.199  542.562   3.8442  539.424   3.8188 3.137756 5.418606 
1 1 1    7    6   15 o  868.881   4.2368  7557.26   73.626  7565.22  104.262  7549.33  103.984  869.337   5.9966  868.425   5.9870 0.9122314 8.473683 
1 1 1    7    6   16 o  673.064   3.3230  4532.94   44.728  4565.98   63.707  4500.83   62.813  675.481   4.7157  670.647   4.6830 4.833740 6.645934 
1 1 1    7    6   17 o  691.006   3.4072  4776.69   47.074  4850.14   67.596  4707.53   65.594  696.157   4.8549  685.854   4.7819 10.30334 6.814471 
1 1 1    7    6   18 o   66.749   2.2182   44.566   2.9607   44.731   4.2303   44.408   4.1452   66.870   3.1631   66.629   3.1107 0.2413864 4.436353 
1 1 1    7    6   19 o  413.988   2.3412  1711.66   19.137  1732.40   29.600  1696.77   25.085  416.126   3.5567  411.850   3.0454 4.275879 4.682315 
1 1 1    7    6   20 o  153.847   1.6744  236.856   5.1482  226.171   7.2758  247.569   7.2854  150.370   2.4193  157.324   2.3154 -6.954163 3.348753 
1 1 1    7    6   21 f  337.295   1.8623  1137.62   12.557  1153.73   18.087  1122.64   17.448  339.597   2.6630  334.993   2.6042 4.604095 3.724683 
1 1 1    7    6   22 o  437.493   2.4603  1910.28   21.258  1883.32   27.846  1947.92   32.910  433.830   3.2093  441.156   3.7300 -7.326599 4.920647 
1 1 1    7    6   23 o  404.744   2.6172  1643.07   20.051  1629.33   34.385  1650.15   24.681  403.397   4.2619  406.091   3.0389 -2.694031 5.234354 
1 1 1    7    6   24 o   70.478   2.2675   49.352   3.1829   45.859   4.2704   53.719   4.7742   67.693   3.1542   73.263   3.2583 -5.569954 4.534945 
1 1 1    7    6   25 o  196.124   1.6119  385.963   6.2496  392.554   8.2744  377.210   9.5357  198.087   2.0886  194.161   2.4556 3.925903 3.223704 
1 1 1    7    6   26 o  153.182   1.5734  233.932   4.7459  239.502   7.4300  230.093   6.1683  154.710   2.4013  151.654   2.0337 3.055634 3.146730 
1 1 1    7    6   27 o   89.299   1.8016   79.888   3.2111   78.383   4.6679   81.240   4.4244   88.498   2.6373   90.101   2.4552 -1.603264 3.603261 
1 1 1    7    6   28 o  106.084   1.7257  111.932   3.6344  107.192   4.8139  118.214   5.5425  103.493   2.3257  108.675   2.5500 -5.181915 3.451302 
1 1 1    7    6   29 o  214.811   1.5110  461.779   6.4904  451.287   9.1567  472.373   9.2011  212.358   2.1560  217.265   2.1175 -4.907135 3.021910 
1 1 1    7    6   30 o  113.067   1.5921  127.957   3.5983  127.851   5.1725  128.057   5.0091  113.020   2.2883  113.114   2.2142 -0.9407043E-01 3.184170 
1 1 1    7    6   31 o   72.049   2.2395   51.759   3.2074   49.834   4.2727   54.243   4.8546   70.529   3.0291   73.570   3.2993 -3.041023 4.478948 
1 1 1    7    6   32 o   35.661   4.4582   13.243   3.0531   9.8287   4.3087   16.687   4.3268   30.588   7.1620   40.734   5.3112 -10.14547 8.916397 
1 1 1    7    6   33 o   36.267   4.7048   14.639   3.1533   9.5840   4.9846   18.012   4.0715   30.206   8.0877   42.327   4.8095 -12.12063 9.409697 
1 1 1    7    6   34 o   82.811   2.2229   68.317   3.6593   65.081   4.8680   72.522   5.5484   80.578   3.0207   85.043   3.2621 -4.464996 4.445890 
1 1 1    7    6   35 o   82.268   2.1283   67.526   3.4922   74.742   5.1327   61.305   4.7652   86.344   2.9722   78.193   3.0471 8.150810 4.256640 
1 1 1    7    6   36 o   79.271   2.4771   63.620   3.8089   60.876   6.1190   65.356   4.8667   77.822   3.9314   80.720   3.0145 -2.898338 4.954134 
1 1 1    7    6   37 o   58.541   3.1751   34.151   3.6643   36.471   5.7612   32.575   4.7486   60.169   4.7876   56.914   4.1717 3.254265 6.350140 
1 1 1    7    6   38 o   69.831   2.6823   48.428   3.7139   53.825   5.7294   44.516   4.8774   73.130   3.9173   66.533   3.6654 6.597305 5.364694 
1 1 1    7    6   39 o   84.683   2.4076   72.089   4.0323   72.130   5.3219   72.034   6.1785   84.743   3.1400   84.622   3.6507 0.1212997 4.815281 
1 1 1    7    6   40 o   51.921   3.2962   27.334   3.4042   24.009   4.8018   30.694   4.8268   48.704   4.9296   55.138   4.3769 -6.434650 6.592329 
1 1 1    7    6   41 o   94.400   2.0795   89.528   3.9233   90.184   5.6659   88.924   5.4380   94.724   2.9907   94.076   2.8902 0.6483078 4.159072 
1 1 1    7    6   42 o   54.208   3.3796   29.914   3.6265   29.710   5.5257   30.068   4.8065   53.979   5.1184   54.437   4.4147 -0.4585609 6.759231 
1 1 1    7    6   43 o   36.550   4.3895   13.782   3.0618   19.208   4.6525   9.6360   4.0665   43.263   5.3769   29.836   6.9396 13.42787 8.778922 
1 1 1    7    6   44 f   23.862   4.8750   4.9624   3.0883  -1.6395   4.3933   11.411   4.3421   15.331   6.8821   32.393   6.9065 -17.06206 9.750024 
1 1 1    7    6   45 o   33.283   4.6144   11.911   2.9406   10.654   3.8873   13.593   4.4961   31.242   6.4414   35.323   6.6090 -4.081892 9.228752 
1 1 1    7    6   46 o   40.452   4.1798   16.991   3.3518   20.024   5.1526   14.766   4.4131   43.524   5.9193   37.381   5.9028 6.142860 8.359533 
1 1 1    7    6   47 f   37.065   4.9499   15.274   3.5350   15.030   4.9943   15.519   5.0042   36.739   7.0483   37.390   6.9518 -0.6508293 9.899805 
1 1 1    7    6   48 o   45.249   4.6104   22.501   4.1265   23.108   5.5086   21.726   6.2290   46.274   5.9522   44.225   7.0424 2.048820 9.220869 
1 1 1    7    6   49 o   21.003   5.5203   2.4367   3.8979   9.0127   5.1183  -6.6435   6.0144   27.298   8.4858   14.708   7.0630 12.58950 11.04060 
1 1 1    7    6   50 o   17.415   5.6003  -2.2621   4.4061  -6.4269   6.0876   2.3199   6.3853   14.676   7.0617   20.153   8.6941 -5.477098 11.20066 
1 1 1    7    6   51 o   20.772   6.5006   2.2357   5.0667   2.1226   6.1399   2.4773   8.9703   19.551   8.4810   21.993   9.8540 -2.441381 13.00114 
1 1 1    7    6   52 o   18.104   5.8228  -0.3972   4.6205  -0.5564   6.3800  -0.2217   6.7005   17.833   8.1165   18.375   8.3511 -0.5421829 11.64558 
1 1 1    7    6   53 o   19.796   6.5200   0.8698   6.2894  -1.8734   8.4339   4.3064   9.4398   18.126   8.6045   21.466   9.7983 -3.340000 13.04006 
1 1 1    7    7    0 o  479.556   4.7757  2301.69   45.762  2269.39   63.560  2336.46   65.940  476.070   6.6784  483.043   6.8286 0.000000 0.000000 
1 1 1    7    7    1 o  501.039   3.2313  2513.81   31.747  2503.22   50.038  2520.96   41.072  500.121   5.0026  501.957   4.0912 -1.835846 6.462508 
1 1 1    7    7    2 f  718.543   4.5432  5160.58   63.797  5212.78  101.920  5126.95   81.805  721.427   7.0638  715.658   5.7154 5.769470 9.086422 
1 1 1    7    7    3 o  282.493   1.6604  795.503   9.2400  813.268   14.442  783.190   12.023  285.150   2.5323  279.835   2.1482 5.314941 3.320732 
1 1 1    7    7    4 f  412.641   3.2778  1744.10   20.589  1642.07   48.364  1766.68   22.754  405.009   5.9707  420.273   2.7070 -15.26431 6.555686 
1 1 1    7    7    5 o  143.827   1.3638  204.915   3.4864  211.179   6.7502  202.637   4.0715  145.309   2.3227  142.346   1.4301 2.962357 2.727679 
1 1 1    7    7    6 o  517.703   2.6835  2675.10   26.770  2704.01   44.363  2658.55   33.570  519.870   4.2668  515.536   3.2558 4.334534 5.367090 
1 1 1    7    7    7 o  137.735   1.2328  190.646   3.2285  186.731   5.4682  192.741   4.0001  136.642   2.0009  138.827   1.4407 -2.185181 2.465601 
1 1 1    7    7    8 o  372.765   2.0900  1386.81   15.404  1409.73   23.728  1370.11   20.251  375.416   3.1603  370.114   2.7358 5.301666 4.179972 
1 1 1    7    7    9 o  338.651   2.3152  1148.22   15.415  1141.29   24.085  1153.02   20.063  337.777   3.5652  339.525   2.9545 -1.748016 4.630311 
1 1 1    7    7   10 o  315.356   1.7111  994.000   10.787  1014.59   15.547  974.887   14.979  318.503   2.4406  312.210   2.3989 6.292847 3.422210 
1 1 1    7    7   11 o  524.121   3.1889  2750.57   31.683  2741.58   54.241  2755.22   39.034  523.429   5.1813  524.813   3.7188 -1.384277 6.377708 
1 1 1    7    7   12 o  188.941   1.4771  356.918   5.5763  354.651   7.7056  359.411   8.0798  188.312   2.0460  189.571   2.1311 -1.258820 2.954243 
1 1 1    7    7   13 f  343.898   2.0080  1182.02   13.640  1177.28   17.918  1188.54   21.035  343.086   2.6114  344.711   3.0511 -1.625092 4.016032 
1 1 1    7    7   14 o  289.627   1.7922  835.336   10.198  820.054   13.180  858.134   16.098  286.345   2.3015  292.909   2.7479 -6.563965 3.584393 
1 1 1    7    7   15 o  372.869   1.9749  1389.47   14.719  1357.05   20.406  1424.64   21.252  368.340   2.7700  377.399   2.8156 -9.059784 3.949747 
1 1 1    7    7   16 o   77.811   1.9615   60.513   3.0448   59.923   4.1508   61.201   4.4799   77.401   2.6814   78.221   2.8636 -0.8200455 3.923010 
1 1 1    7    7   17 o  204.331   1.4288  417.511   5.8385  421.614   8.3238  413.538   8.1915  205.318   2.0270  203.343   2.0142 1.975815 2.857612 
1 1 1    7    7   18 o  408.637   2.1426  1669.94   17.507  1691.05   25.058  1649.80   24.471  411.159   3.0472  406.115   3.0128 5.043884 4.285165 
1 1 1    7    7   19 o  370.289   1.9918  1371.50   14.750  1375.77   21.011  1367.36   20.711  370.855   2.8328  369.722   2.8008 1.133209 3.983679 
1 1 1    7    7   20 o  102.419   1.8968  104.930   3.8839  105.082   5.5710  104.786   5.4175  102.490   2.7178  102.347   2.6466 0.1432343 3.793559 
1 1 1    7    7   21 o   90.521   1.7891   81.968   3.2389   82.776   4.5960   81.171   4.5652   90.964   2.5263   90.078   2.5340 0.8859177 3.578168 
1 1 1    7    7   22 o  149.120   1.5592  222.004   4.6224  218.589   6.1847  226.325   6.9573  147.826   2.0919  150.415   2.3127 -2.588089 3.118423 
1 1 1    7    7   23 o  171.162   1.8491  294.333   6.1723  287.482   9.8337  298.786   7.9286  169.502   2.9007  172.822   2.2939 -3.319702 3.698135 
1 1 1    7    7   24 o  387.141   2.0726  1499.87   16.048  1499.90   22.771  1499.84   22.619  387.144   2.9409  387.139   2.9213 0.5187988E-02 4.145228 
1 1 1    7    7   25 o   81.846   1.8421   67.037   3.0150   68.544   4.2728   65.544   4.2549   82.763   2.5813   80.930   2.6288 1.832466 3.684247 
1 1 1    7    7   26 o  174.085   1.9252  302.736   6.5333  300.786   8.3397  305.835   10.512  173.376   2.4051  174.794   3.0069 -1.417633 3.850433 
1 1 1    7    7   27 o  183.734   1.4511  337.798   5.3302  336.248   7.6337  339.272   7.4459  183.321   2.0821  184.146   2.0217 -0.8251953 2.902122 
1 1 1    7    7   28 o   66.400   2.1842   44.135   2.8977   46.973   4.1448   41.421   4.0527   68.489   3.0259   64.311   3.1508 4.177963 4.368466 
1 1 1    7    7   29 o  180.197   1.5795  324.760   5.6196  326.266   8.6777  323.673   7.3750  180.545   2.4032  179.849   2.0503 0.6964264 3.158989 
1 1 1    7    7   30 o  188.306   1.5655  354.908   5.8546  354.921   8.8159  354.898   7.8306  188.299   2.3409  188.313   2.0791 -0.1391602E-01 3.130939 
1 1 1    7    7   31 o   84.376   1.9852   71.311   3.3410   71.367   4.5614   71.247   4.9072   84.417   2.7017   84.336   2.9093 0.8053589E-01 3.970315 
1 1 1    7    7   32 o  104.461   1.6914  109.220   3.5323  113.516   5.0373  105.064   4.9547  106.483   2.3653  102.439   2.4184 4.043411 3.382764 
1 1 1    7    7   33 o   20.613   5.2519   3.6027   2.7745   3.9562   3.9374   3.2540   3.9102   21.127   7.4572   20.099   7.3973 1.027863 10.50381 
1 1 1    7    7   34 o  106.531   2.1244  111.268   4.2232  120.622   7.6046  107.097   5.0783  109.656   3.4675  103.407   2.4555 6.249649 4.248869 
1 1 1    7    7   35 o   43.730   3.5309   19.277   3.0799   21.093   4.3923   17.519   4.3201   45.770   4.7981   41.689   5.1813 4.081253 7.061713 
1 1 1    7    7   36 o   93.948   2.3579   88.548   4.4280   90.103   6.3865   87.107   6.1449   94.738   3.3706   93.157   3.2981 1.580704 4.715785 
1 1 1    7    7   37 o  115.739   1.8030  134.250   4.1722  133.497   5.9673  134.969   5.8357  115.419   2.5851  116.060   2.5141 -0.6409683 3.605993 
1 1 1    7    7   38 o  173.932   1.7496  302.636   6.0088  307.660   9.3021  299.038   7.8713  175.133   2.6557  172.732   2.2785 2.401382 3.499195 
1 1 1    7    7   39 o   65.527   2.6436   43.241   3.4612   42.507   4.9812   43.927   4.8127   64.978   3.8330   66.076   3.6418 -1.097511 5.287242 
1 1 1    7    7   40 o   67.473   2.8000   46.622   3.7157   53.877   5.1171   38.529   5.4041   73.174   3.4965   61.772   4.3742 11.40207 5.599944 
1 1 1    7    7   41 o   25.802   5.5757   6.8892   3.2495   4.5075   4.7061   9.0593   4.4922   22.534   8.1325   29.071   7.6299 -6.537432 11.15137 
1 1 1    7    7   42 o   18.628   5.1868   1.0747   3.0785   4.8640   4.4975  -2.2659   4.2229   22.646   7.9723   14.610   6.6372 8.036398 10.37356 
1 1 1    7    7   43 o   54.418   3.7391   30.908   3.9902   26.671   5.9798   34.309   5.3574   50.834   5.8817   58.002   4.6182 -7.168671 7.478135 
1 1 1    7    7   44 o   59.635   2.8359   36.205   3.3812   35.293   4.7983   37.104   4.7652   58.872   4.0752   60.398   3.9448 -1.525650 5.671773 
1 1 1    7    7   45 o   48.007   4.4688   24.373   4.2452   23.920   6.4447   24.720   5.6421   47.416   6.7960   48.598   5.8048 -1.182678 8.937631 
1 1 1    7    7   46 o   25.899   5.7728   7.4052   3.3256   8.5954   5.0255   6.4779   4.4358   27.480   8.3818   24.318   7.9401 3.161077 11.54557 
1 1 1    7    7   47 o   33.944   5.4864   13.223   3.6499   14.040   5.1084   12.370   5.2167   35.174   7.4852   32.714   8.0234 2.460209 10.97285 
1 1 1    7    7   48 o   45.751   4.5979   22.103   4.1290   18.217   5.2792   28.226   6.6263   40.781   6.4726   50.721   6.5321 -9.940369 9.195869 
1 1 1    7    7   49 o   17.789   5.5281  -1.0069   3.8539  -4.1550   5.0011   3.5959   6.0471   14.250   6.7104   21.329   8.7869 -7.079457 11.05613 
1 1 1    7    7   50 o   48.254   6.3566   29.499   5.5641   29.915   6.7908   28.649   9.7057   51.290   6.6199   45.219   10.854 6.071529 12.71316 
1 1 1    7    7   51 o   22.491   7.0539   2.8675   6.4943  -1.6995   9.4759   6.9128   8.9182   20.288   9.4774   24.694   10.450 -4.406343 14.10773 
1 1 1    7    7   52 o   18.477   6.1842  -5.1579   6.2258   0.8500   8.8303 -11.0962   8.7790   20.811   9.4926   16.142   7.9288 4.669167 12.36834 
1 1 1    7    8    0 o  516.857   3.6515  2673.27   37.737  2673.41   53.241  2673.14   53.496  516.871   5.1515  516.844   5.1764 0.000000 0.000000 
1 1 1    7    8    1 o  201.315   1.4750  405.304   5.9386  409.342   8.4364  401.339   8.3609  202.309   2.0850  200.322   2.0869 1.987396 2.949991 
1 1 1    7    8    2 o  268.757   1.5501  721.557   8.1049  726.039   13.099  718.777   10.317  269.428   2.4308  268.086   1.9242 1.342163 3.100255 
1 1 1    7    8    3 f  581.003   2.9693  3376.85   33.453  3379.41   54.449  3375.30   42.399  581.144   4.6847  580.863   3.6496 0.2808838 5.938530 
1 1 1    7    8    4 o  495.441   2.8595  2466.07   24.719  2434.59   48.730  2476.98   28.683  493.247   4.9397  497.635   2.8819 -4.387787 5.718915 
1 1 1    7    8    5 o  239.722   1.6560  582.102   7.2203  556.972   13.209  592.810   8.6223  235.977   2.7989  243.467   1.7707 -7.489075 3.311975 
1 1 1    7    8    6 o  273.255   1.6719  749.278   9.0605  726.389   13.613  767.482   12.140  269.493   2.5257  277.017   2.1912 -7.523712 3.343722 
1 1 1    7    8    7 o  422.873   2.6436  1797.86   21.231  1759.90   36.041  1818.04   26.273  419.413   4.2966  426.333   3.0813 -6.920013 5.287227 
1 1 1    7    8    8 o  417.119   2.6350  1724.41   20.468  1784.34   36.619  1697.18   24.683  422.316   4.3355  411.922   2.9961 10.39420 5.270037 
1 1 1    7    8    9 o  594.088   4.7643  3459.17   43.565  3650.35  103.810  3418.31   47.996  603.634   8.5988  584.542   4.1054 19.09204 9.528562 
1 1 1    7    8   10 o  136.662   1.3872  186.141   3.7847  175.955   5.1666  197.935   5.5598  132.642   1.9476  140.683   1.9760 -8.040665 2.774455 
1 1 1    7    8   11 f  152.307   1.3208  231.047   3.9722  226.253   5.1930  237.807   6.1666  150.411   1.7263  154.202   1.9995 -3.790787 2.641603 
1 1 1    7    8   12 o  285.958   1.7378  817.409   9.8315  814.907   12.975  820.783   15.065  285.447   2.2728  286.468   2.6295 -1.020905 3.475604 
1 1 1    7    8   13 o  311.838   1.7184  972.519   10.717  977.941   15.254  967.235   15.060  312.696   2.4391  310.980   2.4214 1.716095 3.436882 
1 1 1    7    8   14 o  145.299   1.4939  211.029   4.2633  210.535   5.5275  211.754   6.6984  145.091   1.9048  145.507   2.3017 -0.4160156 2.987712 
1 1 1    7    8   15 o  287.989   1.8022  829.538   10.247  829.492   13.458  829.602   15.808  287.984   2.3366  287.993   2.7444 -0.9613037E-02 3.604384 
1 1 1    7    8   16 o  488.994   2.4838  2391.85   24.289  2410.99   34.645  2373.35   34.062  490.917   3.5286  487.072   3.4966 3.845367 4.967653 
1 1 1    7    8   17 o  398.384   2.0940  1586.46   16.677  1552.05   23.167  1623.48   24.026  393.904   2.9406  402.864   2.9819 -8.960510 4.187936 
1 1 1    7    8   18 o  307.386   1.8623  944.554   11.353  940.971   15.096  949.221   17.226  306.720   2.4609  308.052   2.7959 -1.332184 3.724658 
1 1 1    7    8   19 o  277.038   1.6487  767.688   9.1347  767.026   12.971  768.339   12.867  276.920   2.3420  277.157   2.3212 -0.2373962 3.297401 
1 1 1    7    8   20 o  378.704   2.3421  1435.05   17.739  1422.97   25.080  1447.15   25.093  377.108   3.3253  380.300   3.2992 -3.192505 4.684208 
1 1 1    7    8   21 o  303.937   1.7495  924.127   10.635  916.201   15.022  932.092   15.058  302.630   2.4818  305.244   2.4665 -2.613983 3.499043 
1 1 1    7    8   22 o  199.858   1.8292  400.068   7.2572  403.436   9.7113  395.809   10.921  200.818   2.4179  198.899   2.7454 1.918655 3.658410 
1 1 1    7    8   23 o  162.439   1.5338  264.416   4.9277  260.808   7.5245  267.125   6.5206  161.463   2.3301  163.415   1.9951 -1.952423 3.067533 
1 1 1    7    8   24 o  136.579   1.6845  188.501   4.4512  179.023   7.1850  194.404   5.6703  133.755   2.6859  139.402   2.0338 -5.646896 3.369011 
1 1 1    7    8   25 o  122.907   1.6495  149.956   3.9782  157.163   6.3312  145.254   5.1139  125.322   2.5260  120.493   2.1221 4.829704 3.299045 
1 1 1    7    8   26 o  245.918   1.5681  604.839   7.7073  611.653   11.133  598.567   10.681  247.246   2.2514  244.591   2.1834 2.654892 3.136233 
1 1 1    7    8   27 o  147.129   1.6243  216.531   4.7228  216.031   6.2141  217.216   7.2667  146.936   2.1146  147.323   2.4663 -0.3868713 3.248662 
1 1 1    7    8   28 o   86.998   1.9084   76.007   3.2820   74.171   5.0071   77.391   4.3458   86.066   2.9089   87.931   2.4712 -1.864243 3.816813 
1 1 1    7    8   29 o   42.825   3.3530   17.941   2.8290   22.953   4.3823   14.360   3.7043   47.828   4.5813   37.821   4.8972 10.00749 6.706050 
1 1 1    7    8   30 o  124.403   1.5416  154.983   3.8333  151.854   5.4800  157.980   5.3642  123.171   2.2246  125.635   2.1348 -2.464653 3.083196 
1 1 1    7    8   31 o  104.289   1.9728  108.702   3.9602  108.088   4.9601  109.782   6.5774  103.906   2.3868  104.673   3.1419 -0.7667313 3.945656 
1 1 1    7    8   32 o   28.218   4.8465   8.3385   2.7081   8.8280   3.9605   7.9087   3.7114   28.989   6.9175   27.447   6.7898 1.541721 9.692924 
1 1 1    7    8   33 o   75.775   2.2331   56.736   3.3342   53.090   4.3033   62.213   5.2739   72.785   2.9562   78.766   3.3479 -5.981400 4.466213 
1 1 1    7    8   34 o  124.076   1.7593  154.148   4.3371  154.673   6.5228  153.731   5.8065  124.254   2.6248  123.898   2.3433 0.3559265 3.518591 
1 1 1    7    8   35 o   20.366   5.4585   1.8569   3.1859   5.9652   5.0592  -0.8427   4.1012   25.011   8.4797   15.721   6.8756 9.290267 10.91692 
1 1 1    7    8   36 o   59.168   2.7102   34.992   3.1978   38.675   4.7194   31.865   4.3481   62.033   3.8039   56.303   3.8614 5.729630 5.420340 
1 1 1    7    8   37 o  141.370   1.8161  200.189   5.0836  199.597   6.7264  200.977   7.7630  141.148   2.3827  141.593   2.7413 -0.4446411 3.632122 
1 1 1    7    8   38 o   41.453   4.2610   18.205   3.3138   13.096   4.7709   22.967   4.6061   35.225   7.0209   47.681   4.8302 -12.45588 8.521968 
1 1 1    7    8   39 o   27.392   5.5458   7.9148   3.1953   7.4100   4.5331   8.4133   4.5047   26.627   7.9286   28.157   7.7562 -1.529623 11.09152 
1 1 1    7    8   40 o   50.011   3.3175   25.311   3.2930   21.390   4.5754   29.524   4.7432   45.955   4.9781   54.067   4.3864 -8.111752 6.634953 
1 1 1    7    8   41 f   41.508   4.0097   17.666   3.2900   20.920   4.6877   14.507   4.6186   45.365   5.1667   37.652   6.1333 7.713039 8.019494 
1 1 1    7    8   42 o   28.755   5.6271   8.8809   3.3680   7.2863   4.5998   10.724   4.9450   26.167   8.0265   31.343   7.8887 -5.175817 11.25419 
1 1 1    7    8   43 o   29.997   4.9056   9.8680   3.1470   4.2729   4.5367   15.057   4.3690   21.789   7.9728   38.204   5.7179 -16.41488 9.811275 
1 1 1    7    8   44 o   23.454   5.5636   5.5618   3.3558   1.1859   5.3879   8.3352   4.2894   19.395   8.1610   27.513   7.5640 -8.117447 11.12728 
1 1 1    7    8   45 o   20.644   5.4641   3.3585   3.1563   5.8569   4.5825   1.1035   4.3536   23.680   8.0703   17.607   7.3687 6.072897 10.92828 
1 1 1    7    8   46 o   17.332   5.2746   0.2001   3.3070   1.5115   4.9622  -0.8478   4.4357   18.810   7.8692   15.853   7.0257 2.957447 10.54918 
1 1 1    7    8   47 o   47.104   4.0519   23.590   3.8123   23.365   5.5122   23.798   5.2783   46.810   5.8878   47.398   5.5681 -0.5878868 8.103738 
1 1 1    7    8   48 o   15.948   5.2029  -2.6301   3.8290  -1.8798   4.9616  -3.7349   6.0209   15.687   7.1448   16.209   7.5651 -0.5214090 10.40572 
1 1 1    7    8   49 o   30.260   5.3908   11.308   4.0247   18.355   5.3235   1.9070   6.1490   40.607   6.5549   19.913   8.5602 20.69320 10.78168 
1 1 1    7    8   50 o   34.524   7.1819   16.405   5.1634   15.912   6.4284   17.301   8.6681   34.856   9.1175   34.192   11.099 0.6645889 14.36386 
1 1 1    7    8   51 o   22.753   6.7419   3.8426   5.1002   0.1091   6.4148   10.258   8.4090   18.369   8.2773   27.137   10.644 -8.768347 13.48389 
1 1 1    7    8   52 o   22.137   6.9239   3.3452   6.1257   0.4931   8.5340   6.3766   8.7982   20.339   9.2974   23.934   10.262 -3.595129 13.84776 
1 1 1    7    9    0 o  108.811   2.1790  120.686   4.1725  123.004   4.8898  114.475   8.0027  110.838   2.2078  106.785   3.7573 0.000000 0.000000 
1 1 1    7    9    1 o  281.322   1.6839  791.604   9.3587  791.151   14.404  791.934   12.311  281.249   2.5607  281.395   2.1876 -0.1459656 3.367887 
1 1 1    7    9    2 o  552.335   2.7436  3051.85   30.307  3069.12   43.072  3034.92   42.652  553.882   3.8882  550.788   3.8719 3.093994 5.487176 
1 1 1    7    9    3 o   50.123   1.7492   25.404   1.7243   23.415   2.6317   26.899   2.2825   48.385   2.7196   51.861   2.2006 -3.476364 3.498394 
1 1 1    7    9    4 o  714.876   3.6143  5110.60   50.040  5127.64   81.758  5100.39   63.276  715.767   5.7112  713.985   4.4312 1.782166 7.228669 
1 1 1    7    9    5 o  181.597   2.0260   0.0000   0.0000  ?   ?   329.809   7.3583  ?   ?   181.597   2.0260      ?      ? 
1 1 1    7    9    6 o  633.927   3.8355  4003.13   45.560  4074.37   80.234  3969.23   55.348  637.990   6.2881  629.865   4.3937 8.124878 7.670986 
1 1 1    7    9    7 o  267.603   2.2506  705.447   9.0618  732.837   22.145  699.938   9.9313  270.654   4.0911  264.552   1.8770 6.101715 4.501101 
1 1 1    7    9    8 o  244.107   1.7312  590.184   7.4106  608.000   14.653  584.061   8.5902  246.550   2.9715  241.664   1.7773 4.885849 3.462493 
1 1 1    7    9    9 o  345.570   1.9854  1198.15   13.638  1157.69   20.253  1231.71   18.447  340.211   2.9766  350.928   2.6283 -10.71655 3.970857 
1 1 1    7    9   10 o  242.751   1.5858  589.406   7.5902  589.044   11.763  589.663   9.9353  242.685   2.4235  242.817   2.0458 -0.1324158 3.171562 
1 1 1    7    9   11 o  387.486   2.1956  1504.06   16.846  1485.65   25.620  1518.07   22.359  385.388   3.3239  389.585   2.8695 -4.197205 4.391181 
1 1 1    7    9   12 o  419.396   2.5106  1759.52   21.058  1749.05   29.787  1769.98   29.775  418.148   3.5617  420.643   3.5393 -2.495209 5.021195 
1 1 1    7    9   13 o  264.250   1.5455  698.148   8.1654  706.548   11.728  690.246   11.375  265.792   2.2063  262.708   2.1650 3.083588 3.091100 
1 1 1    7    9   14 o  262.411   1.5512  688.722   8.1408  683.779   11.533  693.631   11.493  261.472   2.2053  263.349   2.1821 -1.877258 3.102425 
1 1 1    7    9   15 o  220.822   1.4358  487.667   6.3382  488.406   9.1117  486.974   8.8223  220.984   2.0616  220.660   1.9991 0.3233643 2.871694 
1 1 1    7    9   16 f  187.667   1.5576  351.867   5.7371  350.289   7.4224  354.209   9.0424  187.148   1.9830  188.186   2.4025 -1.038467 3.115184 
1 1 1    7    9   17 o  432.868   2.2423  1874.05   19.411  1851.98   27.205  1896.93   27.703  430.273   3.1613  435.463   3.1809 -5.189453 4.484665 
1 1 1    7    9   18 o  375.813   2.0101  1412.73   15.108  1417.80   21.501  1407.79   21.232  376.479   2.8555  375.147   2.8298 1.331360 4.020216 
1 1 1    7    9   19 o  256.882   1.7144  660.754   8.7001  655.662   13.366  664.497   11.460  256.016   2.6104  257.747   2.2231 -1.731018 3.428801 
1 1 1    7    9   20 o  207.527   1.5742  430.750   6.5019  430.270   8.7695  431.335   9.6894  207.402   2.1141  207.653   2.3331 -0.2504120 3.148453 
1 1 1    7    9   21 o  203.263   1.5544  413.729   6.2989  419.103   8.6023  407.516   9.2488  204.691   2.1013  201.836   2.2912 2.854828 3.108850 
1 1 1    7    9   22 o  181.706   1.5471  330.038   5.5954  327.843   7.5398  332.729   8.3479  181.037   2.0824  182.376   2.2887 -1.338547 3.094241 
1 1 1    7    9   23 o  336.438   2.1399  1132.39   14.395  1147.43   20.636  1118.14   20.091  338.611   3.0471  334.265   3.0052 4.345886 4.279727 
1 1 1    7    9   24 o  165.019   1.5397  271.275   5.0086  279.191   7.8222  265.774   6.5207  167.045   2.3413  162.993   2.0003 4.051376 3.079450 
1 1 1    7    9   25 o  123.894   1.6984  150.764   4.0498  163.795   6.8382  143.724   5.0261  127.933   2.6726  119.856   2.0967 8.076645 3.396894 
1 1 1    7    9   26 o  163.672   1.4447  268.063   4.7227  267.090   6.8526  268.944   6.5178  163.387   2.0971  163.957   1.9877 -0.5701904 2.889368 
1 1 1    7    9   27 o  239.478   1.6576  573.441   7.8520  577.375   12.048  570.537   10.353  240.178   2.5081  238.779   2.1679 1.399384 3.315148 
1 1 1    7    9   28 f  201.590   1.6248  405.849   6.4729  401.174   8.4987  412.306   9.9887  200.223   2.1223  202.957   2.4608 -2.734238 3.249582 
1 1 1    7    9   29 o   38.407   3.6998   14.534   2.8141   17.118   4.3580   12.687   3.6854   41.276   5.2790   35.538   5.1852 5.738468 7.399636 
1 1 1    7    9   30 o  175.121   1.4670  306.787   5.1349  311.024   7.4126  302.878   7.1200  176.281   2.1025  173.962   2.0464 2.319855 2.934007 
1 1 1    7    9   31 o   32.656   4.8846   12.061   3.0783   15.347   3.9307   6.8485   4.9504   39.076   5.0295   26.235   8.3750 12.84087 9.769207 
1 1 1    7    9   32 o  109.025   1.9850  118.503   4.2904  123.242   6.5695  114.978   5.6654  110.906   2.9617  107.145   2.6438 3.761635 3.970080 
1 1 1    7    9   33 o   82.899   1.9917   68.824   3.3002   69.830   4.7651   67.897   4.5751   83.478   2.8541   82.319   2.7789 1.158829 3.983490 
1 1 1    7    9   34 o   84.753   2.4659   70.638   3.9493   76.403   6.9336   67.870   4.8049   87.220   3.9748   82.287   2.9196 4.932838 4.931864 
1 1 1    7    9   35 o   49.916   3.8790   24.969   3.8282   30.747   5.6681   20.122   5.1910   55.217   5.1326   44.616   5.8175 10.60069 7.757970 
1 1 1    7    9   36 o   35.062   4.5461   12.854   3.0519   18.341   4.4453   7.9624   4.1974   42.628   5.2141   27.497   7.4485 15.13129 9.092122 
1 1 1    7    9   37 o   42.476   4.0968   18.077   3.4628   20.520   5.2013   16.132   4.6407   45.030   5.7754   39.922   5.8121 5.107380 8.193675 
1 1 1    7    9   38 o   20.177   5.3059   2.2164   3.1910  -1.9744   4.6031   6.0932   4.4274   15.740   7.0555   24.614   7.9266 -8.874401 10.61188 
1 1 1    7    9   39 o   88.987   2.2706   78.638   4.0165   69.100   5.3639   90.811   6.0599   82.915   3.2346   95.059   3.1874 -12.14481 4.541150 
1 1 1    7    9   40 o   26.082   5.4520   6.8609   3.2422   3.4017   4.5604   10.396   4.6104   20.991   7.9346   31.174   7.4793 -10.18218 10.90398 
1 1 1    7    9   41 f   49.216   3.5197   24.604   3.4606   24.342   4.7716   24.895   5.0263   48.956   4.8734   49.476   5.0796 -0.5198898 7.039366 
1 1 1    7    9   42 o   38.186   4.1324   15.015   3.1557   15.338   4.4859   14.699   4.4401   38.599   5.8110   37.774   5.8771 0.8246536 8.264868 
1 1 1    7    9   43 o   19.290   5.2472   2.0338   3.0339   5.2432   4.4260  -0.8108   4.1670   22.966   7.9255   15.614   6.8788 7.351882 10.49438 
1 1 1    7    9   44 o   23.499   5.8791   5.4872   3.3982   5.4155   5.4752   5.5322   4.3340   23.843   8.7555   23.155   7.8485 0.6880817 11.75826 
1 1 1    7    9   45 o   46.305   3.7629   22.401   3.4120   21.771   5.3504   22.833   4.4295   45.559   5.8719   47.050   4.7072 -1.491150 7.525793 
1 1 1    7    9   46 f   16.762   5.2660  -0.9679   3.5216  -1.2053   4.7300  -0.6726   5.2749   16.096   7.1853   17.427   7.7002 -1.330456 10.53191 
1 1 1    7    9   47 o   29.773   5.5612   10.328   3.6075   5.4726   5.1197   15.116   5.0840   23.012   8.4649   36.533   7.2147 -13.52117 11.12234 
1 1 1    7    9   48 o   12.951   4.4493  -7.7946   3.6634 -10.0074   5.2358  -5.6724   5.1276   12.145   5.9845   13.757   6.5857 -1.612543 8.898640 
1 1 1    7    9   49 o   22.162   6.1836   4.8301   4.2225   7.0549   5.0556  -0.3019   7.6783   24.388   8.4652   19.936   9.0159 4.451426 12.36711 
1 1 1    7    9   50 o   28.261   7.1216   8.9685   5.0667   4.2675   6.2090   18.338   8.7655   21.447   8.8763   35.076   11.139 -13.62864 14.24312 
1 1 1    7    9   51 o   18.925   6.2493  -2.4261   5.9004  -3.7935   8.4082  -1.0994   8.2822   18.368   8.6648   19.482   9.0075 -1.114132 12.49853 
1 1 1    7    9   52 o   17.479   8.3406   0.0000   0.0000  ?   ?   -4.5069   8.0571  ?   ?    17.479   8.3406      ?      ? 
1 1 1    7   10    0 o  783.125   6.6248  6184.12   98.607  6279.75  122.329  6006.72  166.621  792.028   7.7242  774.222   10.765 0.000000 0.000000 
1 1 1    7   10    1 o  228.856   1.3530  523.802   6.1926  523.786   8.7489  523.818   8.7665  228.853   1.9115  228.860   1.9153 -0.6774902E-02 2.705906 
1 1 1    7   10    2 o  304.821   1.6458  929.118   10.032  939.891   14.324  918.745   14.055  306.555   2.3362  303.087   2.3187 3.467773 3.291542 
1 1 1    7   10    3 o  382.219   2.3860  1450.40   17.174  1493.63   30.036  1429.40   20.933  386.400   3.8866  378.038   2.7686 8.362640 4.771899 
1 1 1    7   10    4 o  168.718   1.6174  283.935   5.3958  279.775   7.0907  289.657   8.3169  167.255   2.1197  170.180   2.4436 -2.924805 3.234830 
1 1 1    7   10    5 o  351.189   2.7529  1260.31   15.097  1191.58   34.358  1276.75   16.806  345.086   4.9782  357.292   2.3519 -12.20609 5.505755 
1 1 1    7   10    6 o  513.083   3.9394  2620.05   30.118  2656.35   74.051  2612.86   32.968  515.071   7.1884  511.096   3.2252 3.974731 7.878791 
1 1 1    7   10    7 o  319.296   1.9965  1008.52   10.873  1041.14   22.420  998.486   12.433  322.620   3.4746  315.973   1.9673 6.646332 3.992944 
1 1 1    7   10    8 o  410.611   2.1953  1689.19   17.401  1675.70   28.575  1697.15   21.938  409.292   3.4908  411.929   2.6629 -2.637329 4.390529 
1 1 1    7   10    9 f  513.214   3.0809  2638.44   28.360  2627.59   53.653  2642.65   33.409  512.427   5.2351  514.000   3.2499 -1.572876 6.161864 
1 1 1    7   10   10 o   64.430   1.6458   41.479   2.1198   42.967   3.0532   40.094   2.9454   65.545   2.3291   63.315   2.3260 2.229538 3.291656 
1 1 1    7   10   11 o  607.066   3.2532  3685.62   39.064  3675.98   51.532  3698.64   59.896  606.157   4.2507  607.974   4.9259 -1.816589 6.506363 
1 1 1    7   10   12 o  263.421   1.5304  693.974   8.0623  686.944   11.373  701.078   11.431  262.079   2.1697  264.762   2.1588 -2.682556 3.060709 
1 1 1    7   10   13 o  496.347   2.7287  2459.32   26.690  2495.86   41.598  2433.76   34.797  499.456   4.1643  493.239   3.5274 6.217133 5.457462 
1 1 1    7   10   14 o  512.887   2.7959  2624.94   28.290  2590.64   36.966  2673.43   43.951  508.874   3.6322  516.900   4.2514 -8.026520 5.591710 
1 1 1    7   10   15 o  136.174   1.3549  185.460   3.6853  185.403   5.3485  185.511   5.0850  136.154   1.9641  136.195   1.8668 -0.4051208E-01 2.709764 
1 1 1    7   10   16 o  539.427   2.7126  2910.95   29.264  2885.07   41.110  2937.53   41.665  536.997   3.8277  541.856   3.8447 -4.858826 5.425252 
1 1 1    7   10   17 o  359.975   2.1186  1296.02   15.064  1294.84   19.802  1297.64   23.208  359.790   2.7519  360.160   3.2218 -0.3706970 4.237101 
1 1 1    7   10   18 o  357.958   1.9365  1281.74   13.863  1283.77   19.705  1279.74   19.506  358.239   2.7503  357.677   2.7268 0.5621033 3.872912 
1 1 1    7   10   19 o  458.930   2.5580  2111.24   23.275  2079.97   35.179  2135.58   31.040  455.880   3.8584  461.980   3.3595 -6.099976 5.115950 
1 1 1    7   10   20 o  133.428   1.6619  177.957   4.3276  177.484   5.5404  178.698   6.9306  133.205   2.0797  133.650   2.5928 -0.4450226 3.323819 
1 1 1    7   10   21 o  187.200   1.6652  348.160   6.0290  341.352   7.5770  359.910   9.9538  184.731   2.0508  189.669   2.6240 -4.938049 3.330354 
1 1 1    7   10   22 o  277.522   1.6575  769.823   9.1929  786.843   13.313  754.314   12.709  280.449   2.3736  274.594   2.3142 5.855469 3.314994 
1 1 1    7   10   23 o  150.713   1.6708  229.502   4.8013  219.676   8.0333  234.963   5.9887  148.167   2.7109  153.259   1.9538 -5.092255 3.341581 
1 1 1    7   10   24 o  117.969   1.5232  139.352   3.5863  137.310   5.2225  141.173   4.9334  117.149   2.2290  118.790   2.0765 -1.640678 3.046367 
1 1 1    7   10   25 o  145.733   1.5162  213.076   4.3717  208.336   6.6512  216.682   5.8006  144.296   2.3047  147.169   1.9707 -2.873459 3.032411 
1 1 1    7   10   26 o  131.207   1.6804  171.447   4.2464  175.322   7.0645  169.255   5.3135  132.350   2.6689  130.064   2.0427 2.285889 3.360853 
1 1 1    7   10   27 o  109.334   1.5876  119.778   3.4664  116.219   4.9927  123.090   4.8164  107.761   2.3166  110.907   2.1714 -3.145332 3.175113 
1 1 1    7   10   28 o   36.203   3.6194   13.284   2.5939   12.022   3.8329   14.351   3.5234   34.588   5.5408   37.818   4.6583 -3.229744 7.238827 
1 1 1    7   10   29 o  165.498   1.4733  274.133   4.8745  273.305   6.9896  274.918   6.8014  165.253   2.1148  165.743   2.0518 -0.4907532 2.946568 
1 1 1    7   10   30 o  145.011   1.5025  210.642   4.3540  204.671   6.2264  216.356   6.0908  142.995   2.1771  147.027   2.0713 -4.031799 3.005056 
1 1 1    7   10   31 o  153.021   1.7711  236.181   5.2581  241.879   6.7134  227.139   8.4572  155.451   2.1593  150.591   2.8080 4.860016 3.542263 
1 1 1    7   10   32 o  151.968   1.5373  231.277   4.6708  227.266   6.6578  235.165   6.5544  150.667   2.2094  153.269   2.1382 -2.601349 3.074674 
1 1 1    7   10   33 o   90.700   1.9054   82.271   3.4528   85.631   5.0263   79.269   4.7512   92.449   2.7184   88.951   2.6707 3.498039 3.810810 
1 1 1    7   10   34 o  118.502   2.0526  143.643   4.5909  131.759   7.7506  150.066   5.6981  114.597   3.3817  122.406   2.3275 -7.808586 4.105273 
1 1 1    7   10   35 o   23.998   5.2582   5.6256   3.0005   2.2200   4.3840   8.6265   4.1153   19.425   7.6653   28.571   7.1998 -9.145918 10.51636 
1 1 1    7   10   36 o  125.136   1.8921  156.702   4.5921  157.999   7.4839  155.919   5.8156  125.516   2.9813  124.757   2.3308 0.7588959 3.784243 
1 1 1    7   10   37 o   94.611   2.1221   89.442   3.9459   91.968   6.2226   87.744   5.1032   95.692   3.2513   93.529   2.7281 2.163467 4.244275 
1 1 1    7   10   38 o   37.557   4.8435   14.593   3.5247   14.367   4.6604   14.895   5.3879   37.588   6.1993   37.526   7.4435 0.6199265E-01 9.687005 
1 1 1    7   10   39 o   69.999   2.6740   49.552   3.7276   53.392   5.1899   45.459   5.3574   72.841   3.5625   67.158   3.9886 5.682358 5.347979 
1 1 1    7   10   40 o   23.770   4.8230   3.6199   3.2195   12.065   4.6550  -4.1234   4.4575   33.651   7.1338   13.889   6.4927 19.76240 9.646015 
1 1 1    7   10   41 o   55.272   3.1795   30.759   3.5016   28.002   4.7209   34.132   5.2207   52.540   4.4926   58.005   4.5002 -5.465008 6.358903 
1 1 1    7   10   42 o   34.887   4.7470   13.480   3.2016   7.0470   4.5406   19.841   4.5149   25.745   7.9905   44.029   5.1273 -18.28392 9.494087 
1 1 1    7   10   43 o   19.689   5.7407   1.5400   3.4994   3.1424   5.9794   0.7052   4.3156   22.086   8.8692   17.292   7.2912 4.794571 11.48145 
1 1 1    7   10   44 o   59.613   2.7767   36.367   3.3000   35.025   4.8063   37.563   4.5390   58.513   4.1070   60.714   3.7380 -2.200268 5.553405 
1 1 1    7   10   45 o   28.245   5.8800   9.5868   3.6725   5.1554   6.5442   11.624   4.4371   24.157   9.4075   32.333   7.0568 -8.176130 11.76005 
1 1 1    7   10   46 o   24.210   5.6426   5.7030   3.5432   1.0477   5.0352   10.269   4.9869   18.469   7.8358   29.951   8.1213 -11.48230 11.28518 
1 1 1    7   10   47 o   30.612   5.9847   9.0532   4.0897   3.2803   5.0634   19.887   6.9363   20.386   8.1718   40.838   8.7458 -20.45191 11.96946 
1 1 1    7   10   48 o   16.355   5.1662  -0.9863   3.5084  -2.9285   5.1266   0.7245   4.8117   15.255   7.0658   17.455   7.5388 -2.200141 10.33239 
1 1 1    7   10   49 o   20.927   6.2830   3.0081   4.2310   2.7414   5.0018   3.6790   7.9329   19.293   7.9747   22.561   9.7113 -3.268023 12.56607 
1 1 1    7   10   50 o   37.342   7.7317   20.395   6.1377   20.152   8.5321   20.655   8.8358   37.249   10.816   37.436   11.051 -0.1876144 15.46331 
1 1 1    7   10   51 o   21.597   6.7447   2.8824   5.7777   0.5880   8.2059   5.1382   8.1364   20.234   9.2081   22.961   9.8579 -2.727697 13.48950 
1 1 1    7   10   52 o   17.695   5.9543  -4.7996   5.9040 -10.4356   8.4411   0.5981   8.2607   15.662   7.7148   19.727   9.0717 -4.065309 11.90857 
1 1 1    7   11    0 o  493.501   4.9420  2438.34   48.749  2492.47   69.160  2384.90   68.726  498.952   6.9335  488.051   7.0442 0.000000 0.000000 
1 1 1    7   11    1 o  700.983   3.9557  4916.86   55.452  4965.45   79.142  4870.00   77.720  704.382   5.6178  697.584   5.5706 6.798340 7.911492 
1 1 1    7   11    2 o  272.526   1.7193  742.495   9.3683  730.458   13.057  755.268   13.450  270.250   2.4156  274.801   2.4472 -4.550629 3.438601 
1 1 1    7   11    3 o   47.111   2.2643   22.162   2.1159   21.909   2.8096   22.494   3.2161   46.801   3.0016   47.421   3.3910 -0.6199265 4.528628 
1 1 1    7   11    4 o  208.346   1.5708  438.707   6.2650  417.970   10.378  450.597   7.8585  204.427   2.5384  212.264   1.8511 -7.836838 3.141644 
1 1 1    7   11    5 o  383.562   2.2944  1466.83   15.190  1480.98   30.610  1462.21   17.496  384.761   3.9778  382.364   2.2879 2.397339 4.588833 
1 1 1    7   11    6 o  423.142   2.4965  1790.53   18.291  1792.05   36.606  1790.02   21.115  423.229   4.3246  423.054   2.4956 0.1753845 4.993004 
1 1 1    7   11    7 o  200.987   1.4939  410.933   5.2125  390.022   10.250  418.227   6.0536  197.473   2.5953  204.501   1.4801 -7.027054 2.987719 
1 1 1    7   11    8 o  223.639   1.5955  507.920   6.1891  484.702   12.204  515.960   7.1811  220.138   2.7719  227.141   1.5808 -7.002014 3.190940 
1 1 1    7   11    9 o  351.924   2.2652  1246.29   14.166  1222.54   27.100  1255.21   16.617  349.582   3.8760  354.266   2.3452 -4.683502 4.530310 
1 1 1    7   11   10 o  176.179   1.3424  313.175   4.4634  302.011   7.6456  318.947   5.4975  173.774   2.1999  178.585   1.5392 -4.811676 2.684855 
1 1 1    7   11   11 o  494.871   2.8947  2449.40   28.643  2479.81   41.059  2420.57   39.976  497.861   4.1236  491.882   4.0636 5.978638 5.789335 
1 1 1    7   11   12 o  109.023   1.3008  118.994   2.8299  116.917   4.1227  120.844   3.8915  108.122   1.9065  109.924   1.7701 -1.801651 2.601527 
1 1 1    7   11   13 o  246.611   1.4883  608.248   7.3392  608.599   10.485  607.911   10.277  246.680   2.1252  246.541   2.0842 0.1388550 2.976600 
1 1 1    7   11   14 o  236.810   1.5703  559.227   7.3746  548.595   9.7705  573.303   11.242  234.204   2.0859  239.416   2.3479 -5.211563 3.140602 
1 1 1    7   11   15 o  417.493   2.6637  1747.64   20.986  1732.27   36.209  1755.42   25.753  416.074   4.3513  418.912   3.0738 -2.838135 5.327489 
1 1 1    7   11   16 o  328.789   1.9569  1080.84   12.738  1078.05   16.850  1084.57   19.461  328.299   2.5662  329.279   2.9551 -0.9793701 3.913831 
1 1 1    7   11   17 o  385.362   2.0443  1485.11   15.753  1461.63   22.035  1509.65   22.531  382.248   2.8823  388.477   2.8999 -6.228241 4.088609 
1 1 1    7   11   18 o  196.881   1.8460  391.717   6.7901  399.131   8.2846  376.542   11.852  199.761   2.0736  194.001   3.0545 5.760040 3.691900 
1 1 1    7   11   19 o  511.644   3.3314  2614.29   33.423  2586.38   43.096  2656.42   52.944  508.291   4.2393  514.997   5.1402 -6.705872 6.662851 
1 1 1    7   11   20 o  216.172   1.4741  467.531   6.3699  464.348   9.1417  470.535   8.8808  215.456   2.1215  216.889   2.0473 -1.432816 2.948246 
1 1 1    7   11   21 o  152.204   1.5191  231.302   4.6068  226.979   6.2241  236.539   6.8508  150.636   2.0659  153.772   2.2276 -3.136002 3.038125 
1 1 1    7   11   22 o  102.603   1.7243  106.125   3.4939   99.687   5.2877  111.114   4.6548   99.816   2.6487  105.390   2.2084 -5.574234 3.448576 
1 1 1    7   11   23 o   98.212   1.7709   96.416   3.4760   99.047   5.0318   94.015   4.8076   99.491   2.5288   96.932   2.4799 2.559036 3.541809 
1 1 1    7   11   24 o  124.471   1.4737  154.925   3.6594  156.066   5.3789  153.943   4.9929  124.895   2.1534  124.047   2.0125 0.8482666 2.947420 
1 1 1    7   11   25 o   76.674   1.9274   58.930   2.9475   57.483   4.3005   60.211   4.0478   75.783   2.8374   77.566   2.6093 -1.783073 3.854774 
1 1 1    7   11   26 o  137.652   1.4645  189.224   4.0200  194.183   5.9491  185.058   5.4536  139.305   2.1353  135.998   2.0050 3.307327 2.929066 
1 1 1    7   11   27 o   60.758   3.0052   33.751   3.2818   44.646   6.5581   30.111   3.7905   66.692   4.9166   54.823   3.4571 11.86974 6.010383 
1 1 1    7   11   28 o  151.776   1.5588  229.699   4.6620  235.374   7.2837  225.760   6.0676  153.348   2.3749  150.203   2.0198 3.145035 3.117653 
1 1 1    7   11   29 o  169.489   1.7933  287.438   6.0666  290.435   8.8863  284.821   8.3025  170.310   2.6089  168.668   2.4612 1.641846 3.586593 
1 1 1    7   11   30 o  190.245   1.7727  360.828   6.5192  356.398   8.2009  368.433   10.745  188.695   2.1731  191.795   2.8013 -3.099243 3.545319 
1 1 1    7   11   31 o   96.171   1.9080   92.630   3.6631   92.595   5.0288   92.668   5.3467   96.157   2.6149   96.186   2.7793 -0.2885437E-01 3.816062 
1 1 1    7   11   32 o   61.259   2.7886   37.803   3.3659   38.477   4.4190   36.873   5.1946   61.933   3.5676   60.586   4.2869 1.346409 5.577235 
1 1 1    7   11   33 o  105.168   1.9103  111.754   3.9349  105.910   6.1381  115.831   5.1271  102.792   2.9857  107.544   2.3837 -4.752464 3.820524 
1 1 1    7   11   34 o   19.493   5.2755   1.4824   3.0263   5.4061   4.7271  -1.2426   3.9394   23.966   8.1967   15.021   6.6436 8.944390 10.55098 
1 1 1    7   11   35 o  143.168   1.6002  204.866   4.5670  210.914   6.7767  199.833   6.1816  145.092   2.3353  141.245   2.1882 3.846741 3.200344 
1 1 1    7   11   36 o   49.432   3.2982   24.778   3.2374   22.457   4.7140   26.849   4.4537   47.202   4.9935   51.663   4.3103 -4.461662 6.596484 
1 1 1    7   11   37 o   53.063   3.0772   28.441   3.2580   26.295   4.6198   30.565   4.5954   51.050   4.5247   55.076   4.1718 -4.025837 6.154452 
1 1 1    7   11   38 o   16.841   4.9950  -1.4624   3.1556   3.3648   4.5437  -5.9602   4.3860   20.970   7.9219   12.711   6.0863 8.259161 9.989993 
1 1 1    7   11   39 f   65.066   3.0868   43.548   3.9218   47.436   5.1723   38.290   6.0152   68.627   3.7684   61.506   4.8899 7.120434 6.173501 
1 1 1    7   11   40 o   57.426   3.1222   33.335   3.5758   33.099   4.8700   33.612   5.2673   57.228   4.2549   57.623   4.5704 -0.3951683 6.244428 
1 1 1    7   11   41 o   21.595   5.3555   3.5475   3.2821   7.5900   4.3982  -1.5329   4.9305   26.630   7.7764   16.560   7.3657 10.06943 10.71099 
1 1 1    7   11   42 o   27.771   5.5201   7.7422   3.3162   12.419   5.1608   4.4525   4.3280   33.692   7.8055   21.849   7.8076 11.84233 11.04015 
1 1 1    7   11   43 o   68.618   2.6720   48.123   3.6060   45.980   5.5610   49.677   4.7368   67.187   4.1384   70.049   3.3811 -2.861694 5.343987 
1 1 1    7   11   44 o   18.821   5.2317   1.4529   3.0561   5.2899   4.6704  -1.4203   4.0415   22.941   8.1193   14.702   6.6001 8.239167 10.46345 
1 1 1    7   11   45 f   21.495   5.8556   2.8341   3.4999   7.4125   6.0556   0.5376   4.2888   26.173   9.2470   16.818   7.1865 9.354876 11.71124 
1 1 1    7   11   46 o   34.908   5.1486   13.615   3.5451   10.815   5.0045   16.435   5.0226   30.642   8.0582   39.173   6.4109 -8.530127 10.29727 
1 1 1    7   11   47 o   25.997   5.8752   7.9190   4.0105   12.198   5.0675   0.7470   6.5607   32.175   7.9182   19.820   8.6819 12.35513 11.75044 
1 1 1    7   11   48 o   29.594   6.1542   10.002   3.9282   6.7377   5.0261   15.125   6.2970   24.214   8.4371   34.974   8.9618 -10.76014 12.30847 
1 1 1    7   11   49 o   18.353   5.8729  -0.0966   4.2665   0.4069   5.0099  -1.4257   8.1394   17.139   7.5467   19.566   9.0006 -2.426680 11.74578 
1 1 1    7   11   50 o   31.896   7.0335   14.069   4.8601   13.769   6.0161   14.633   8.2460   32.319   8.9869   31.473   10.822 0.8458920 14.06702 
1 1 1    7   11   51 o   32.383   7.4453   15.478   5.9527   9.1578   8.4326   21.755   8.4043   26.025   10.499   38.741   10.560 -12.71609 14.89069 
1 1 1    7   11   52 o   22.070   6.7989   5.1568   5.8732   9.3079   8.0047   0.3159   8.6441   24.702   10.132   19.437   9.0690 5.264570 13.59771 
1 1 1    7   12    0 o  641.697   5.4856  4157.75   66.969  4240.34   83.266  4006.49  112.692  650.922   6.3974  632.473   8.9128 0.000000 0.000000 
1 1 1    7   12    1 o  368.326   1.9151  1356.33   14.103  1378.06   20.256  1335.88   19.648  371.189   2.7285  365.464   2.6881 5.725037 3.830227 
1 1 1    7   12    2 o  189.291   1.4152  357.742   5.3415  365.762   7.9050  351.004   7.2461  191.239   2.0668  187.342   1.9339 3.896835 2.830473 
1 1 1    7   12    3 o  703.425   3.7314  4955.25   51.986  4979.31   68.975  4923.62   79.097  705.437   4.8888  701.413   5.6384 4.024048 7.462733 
1 1 1    7   12    4 o  214.395   1.3529  457.842   5.6467  467.670   9.1432  451.783   7.1795  216.245   2.1141  212.544   1.6889 3.700668 2.705885 
1 1 1    7   12    5 o  515.507   2.6513  2670.50   26.713  2600.04   42.263  2717.38   34.472  509.798   4.1450  521.215   3.3069 -11.41711 5.302564 
1 1 1    7   12    6 o  346.249   2.1099  1206.06   12.706  1185.13   25.141  1213.25   14.726  344.200   3.6520  348.298   2.1139 -4.097565 4.219721 
1 1 1    7   12    7 o  799.221   4.4815  6464.99   63.063  6243.74  121.897  6545.85   73.691  789.586   7.7190  808.855   4.5553 -19.26849 8.962920 
1 1 1    7   12    8 o   56.044   2.3393   28.362   1.8943   36.013   5.0986   27.137   2.0403   59.997   4.2491   52.091   1.9584 7.906101 4.678655 
1 1 1    7   12    9 o  563.238   3.2417  3177.01   31.631  3168.33   63.192  3179.92   36.538  562.646   5.6156  563.830   3.2402 -1.183777 6.483387 
1 1 1    7   12   10 o  177.823   1.3801  312.536   4.4874  325.370   8.3086  307.251   5.3319  180.367   2.3033  175.280   1.5210 5.086746 2.760130 
1 1 1    7   12   11 o   67.549   1.9799   45.490   2.2222   45.907   4.7301   45.372   2.5172   67.742   3.4912   67.355   1.8686 0.3868027 3.959854 
1 1 1    7   12   12 o  160.195   1.2631  256.756   4.0453  251.061   5.7584  262.305   5.6841  158.441   1.8172  161.950   1.7549 -3.509781 2.526253 
1 1 1    7   12   13 o  266.467   1.6938  707.691   8.8749  723.593   13.956  696.895   11.499  268.967   2.5945  263.967   2.1782 5.000000 3.387585 
1 1 1    7   12   14 o  205.293   1.3921  421.560   5.7141  419.119   8.1637  423.903   8.0006  204.710   1.9940  205.876   1.9431 -1.165695 2.784124 
1 1 1    7   12   15 o  383.445   2.0325  1470.71   15.587  1462.78   22.024  1478.68   22.062  382.408   2.8797  384.481   2.8691 -2.073242 4.065007 
1 1 1    7   12   16 o  175.539   1.5708  308.286   5.2832  307.884   8.8442  308.509   6.5877  175.445   2.5205  175.633   1.8754 -0.1875305 3.141682 
1 1 1    7   12   17 o  470.295   2.5963  2206.12   24.126  2168.91   31.623  2257.94   37.317  465.587   3.3961  475.003   3.9281 -9.415131 5.192572 
1 1 1    7   12   18 o  277.183   1.9568  770.034   10.427  773.712   13.070  763.596   17.292  278.112   2.3497  276.254   3.1298 1.858185 3.913647 
1 1 1    7   12   19 o  194.481   2.3673  378.364   9.2079  378.364   9.2079  ?   ?   194.481   2.3673  ?   ?       ?      ? 
1 1 1    7   12   20 o  192.223   1.4392  369.573   5.5312  357.108   7.7802  382.312   7.8650  188.946   2.0588  195.501   2.0115 -6.555344 2.878360 
1 1 1    7   12   21 o   66.817   2.3182   44.526   3.0830   46.199   4.6262   43.189   4.1350   67.940   3.4046   65.694   3.1472 2.246231 4.636373 
1 1 1    7   12   22 o  160.456   1.4663  257.404   4.6464  258.555   7.1695  256.570   6.1011  160.761   2.2299  160.152   1.9048 0.6084442 2.932669 
1 1 1    7   12   23 o  147.887   1.4258  218.914   4.2145  214.886   6.0350  222.747   5.8880  146.557   2.0589  149.217   1.9730 -2.659317 2.851626 
1 1 1    7   12   24 f   48.171   2.7432   23.209   2.6407   24.517   3.8137   22.003   3.6600   49.474   3.8542   46.868   3.9046 2.606155 5.486453 
1 1 1    7   12   25 o   22.041   4.9511   4.7285   2.5276   2.9753   3.6822   6.2909   3.4759   19.440   7.1754   24.641   6.8242 -5.201342 9.902299 
1 1 1    7   12   26 o  183.323   1.4527  336.095   5.3198  340.065   7.7331  332.529   7.3298  184.348   2.0974  182.299   2.0104 2.049347 2.905301 
1 1 1    7   12   27 o   71.474   1.9263   51.208   2.7421   51.875   3.7255   50.419   4.0505   71.986   2.5877   70.961   2.8541 1.025085 3.852509 
1 1 1    7   12   28 o  151.335   1.5772  229.385   4.6946  228.321   7.3280  230.126   6.1140  151.025   2.4261  151.645   2.0159 -0.6200867 3.154312 
1 1 1    7   12   29 o  118.789   1.5624  141.162   3.6992  142.252   5.4726  140.245   5.0196  119.207   2.2954  118.372   2.1203 0.8351059 3.124848 
1 1 1    7   12   30 f   54.622   3.2755   30.113   3.4117   30.466   4.2430   29.466   5.7385   55.114   3.8493   54.130   5.3007 0.9845848 6.550926 
1 1 1    7   12   31 o   25.357   5.1600   6.5623   2.8322   4.5350   3.9808   8.6402   4.0303   22.047   7.5219   28.667   7.0655 -6.619619 10.31992 
1 1 1    7   12   32 o   69.423   2.3637   48.649   3.2218   46.590   5.0044   50.107   4.2104   68.140   3.6721   70.707   2.9773 -2.567085 4.727494 
1 1 1    7   12   33 o   75.376   2.1672   56.958   3.2661   57.160   4.6780   56.767   4.5622   75.504   3.0979   75.248   3.0314 0.2560806 4.334313 
1 1 1    7   12   34 o  102.206   1.9325  105.005   3.8756  103.160   6.0738  106.272   5.0334  101.422   2.9943  102.990   2.4437 -1.567650 3.864899 
1 1 1    7   12   35 o  123.122   1.7012  151.995   4.1733  150.689   6.1608  153.102   5.6732  122.622   2.5121  123.622   2.2946 -1.000160 3.402346 
1 1 1    7   12   36 o   58.368   2.7133   34.223   3.1664   35.127   4.5468   33.371   4.4122   59.115   3.8457   57.620   3.8288 1.495625 5.426666 
1 1 1    7   12   37 o   56.148   3.3010   31.803   3.5957   31.907   5.8453   31.739   4.5607   56.158   5.2044   56.137   4.0621 0.2095032E-01 6.601984 
1 1 1    7   12   38 o  114.911   1.9196  132.823   4.4005  138.337   6.0948  126.817   6.3602  117.426   2.5952  112.396   2.8294 5.029961 3.839298 
1 1 1    7   12   39 o   48.050   3.4519   23.053   3.2164   31.984   4.8611   16.098   4.2897   56.279   4.3187   39.820   5.3862 16.45864 6.903835 
1 1 1    7   12   40 o   42.231   3.7860   18.180   3.1933   17.266   4.5463   19.070   4.4862   41.158   5.5230   43.304   5.1800 -2.146038 7.572063 
1 1 1    7   12   41 o   40.643   4.3357   17.070   3.5186   16.246   5.0272   17.862   4.9263   39.636   6.3418   41.650   5.9139 -2.014191 8.671340 
1 1 1    7   12   42 o   51.662   3.0796   27.241   3.1708   26.359   4.6360   28.017   4.3464   50.829   4.5603   52.495   4.1398 -1.665527 6.159138 
1 1 1    7   12   43 o   31.278   5.2330   10.943   3.2159   9.4145   4.9024   12.097   4.2608   29.116   8.1178   33.439   6.6061 -4.323324 10.46609 
1 1 1    7   12   44 o   28.741   5.0054   9.3855   3.1516   4.1511   4.7499   13.502   4.2125   21.574   8.1122   35.907   5.8659 -14.33235 10.01082 
1 1 1    7   12   45 o   15.472   4.8853  -1.2838   3.1202  -2.7683   4.6065  -0.0253   4.2414   14.726   6.7729   16.219   7.0423 -1.492620 9.770690 
1 1 1    7   12   46 o   69.441   3.2290   52.528   4.2413   39.768   6.6109   61.453   5.5292   61.412   5.3824   77.470   3.5686 -16.05837 6.457984 
1 1 1    7   12   47 o   13.875   4.6822  -6.8300   3.8217  -2.3614   5.0203 -12.9880   5.8933   15.466   7.0952   12.285   6.1113 3.180316 9.364309 
1 1 1    7   12   48 o   17.333   5.7418  -2.2638   4.2910  -0.5522   4.7394 -10.0480   10.107   16.181   7.2086   18.486   8.9393 -2.304407 11.48364 
1 1 1    7   12   49 f   19.545   6.2145   0.5434   4.9464   0.9353   6.1491  -0.1752   8.3260   18.824   8.3161   20.267   9.2371 -1.442884 12.42904 
1 1 1    7   12   50 o   22.736   6.7884   5.0228   5.1416   4.9841   6.3632   5.0958   8.7268   22.076   9.0403   23.396   10.129 -1.319967 13.57683 
1 1 1    7   12   51 o   24.897   7.2750   7.7766   5.9087   8.3232   8.1007   7.1552   8.6374   25.279   10.252   24.516   10.325 0.7631931 14.55007 
1 1 1    7   13    0 f  405.374   3.6874  1624.10   27.415  1593.99   32.648  1696.09   50.490  399.145   4.0907  411.604   6.1363 0.000000 0.000000 
1 1 1    7   13    1 o  550.986   2.7390  3036.95   30.183  3043.31   42.768  3030.64   42.603  551.560   3.8770  550.411   3.8701 1.149048 5.478036 
1 1 1    7   13    2 o  458.722   2.3169  2104.00   21.250  2136.78   30.503  2073.08   29.620  462.192   3.2998  455.251   3.2532 6.940308 4.633758 
1 1 1    7   13    3 o  295.175   1.7615  872.693   10.279  879.999   13.576  862.879   15.736  296.629   2.2884  293.722   2.6787 2.906464 3.523083 
1 1 1    7   13    4 o  419.576   2.2124  1760.82   18.038  1761.09   29.197  1760.65   22.940  419.590   3.4792  419.562   2.7338 0.2777100E-01 4.424749 
1 1 1    7   13    5 o  620.857   3.1617  3858.55   38.093  3848.32   61.830  3864.81   48.362  620.155   4.9851  621.558   3.8904 -1.402893 6.323428 
1 1 1    7   13    6 o  277.276   1.7957  775.507   8.6561  755.667   17.103  782.339   10.036  274.860   3.1112  279.692   1.7942 -4.831757 3.591494 
1 1 1    7   13    7 o  659.449   3.7561  4350.69   42.865  4354.37   85.846  4349.47   49.475  659.513   6.5083  659.384   3.7516 0.1291504 7.512112 
1 1 1    7   13    8 o  683.362   5.1762  4681.94   49.254  4669.12  130.979  4684.05   53.155  682.461   9.5961  684.262   3.8841 -1.801025 10.35238 
1 1 1    7   13    9 o  792.356   4.4653  6318.72   61.715  6217.36  121.602  6353.88   71.625  787.830   7.7175  796.882   4.4941 -9.051636 8.930696 
1 1 1    7   13   10 o  569.748   2.9416  3260.50   32.521  3195.03   52.557  3301.12   41.398  565.058   4.6505  574.439   3.6033 -9.381470 5.883144 
1 1 1    7   13   11 o  266.001   1.7040  705.741   8.7915  715.669   14.347  699.772   11.125  267.489   2.6817  264.513   2.1029 2.975647 3.407919 
1 1 1    7   13   12 o  490.220   2.3521  2403.88   22.893  2405.41   34.532  2402.68   30.577  490.348   3.5212  490.092   3.1196 0.2564697 4.704290 
1 1 1    7   13   13 o  471.454   2.4059  2223.37   22.684  2207.43   31.886  2239.71   32.277  469.743   3.3940  473.164   3.4107 -3.420227 4.811704 
1 1 1    7   13   14 o  366.827   1.9585  1345.55   14.366  1324.11   20.082  1368.02   20.559  363.836   2.7598  369.819   2.7797 -5.983246 3.917018 
1 1 1    7   13   15 o  285.762   1.7799  816.783   10.045  816.867   15.477  816.722   13.205  285.769   2.7079  285.755   2.3105 0.1452637E-01 3.559700 
1 1 1    7   13   16 o  232.635   1.7078  538.445   7.7068  529.723   9.7364  553.078   12.611  230.133   2.1154  235.137   2.6817 -5.003708 3.415563 
1 1 1    7   13   17 o  121.511   1.7202  146.924   3.8852  149.789   6.9504  145.621   4.6857  122.361   2.8401  120.661   1.9417 1.699982 3.440400 
1 1 1    7   13   18 o  159.149   1.5703  253.818   4.9875  244.696   7.2114  262.181   6.9052  156.402   2.3054  161.897   2.1326 -5.495590 3.140518 
1 1 1    7   13   19 f  169.759   1.5836  288.378   5.3624  286.895   7.8657  289.665   7.3297  169.350   2.3223  170.169   2.1536 -0.8197021 3.167239 
1 1 1    7   13   20 o  168.605   2.0373  284.801   6.7577  286.436   8.8101  282.464   10.533  169.203   2.6034  168.008   3.1345 1.195572 4.074689 
1 1 1    7   13   21 o  133.754   1.4126  177.769   3.7579  189.851   5.6847  168.391   5.0084  137.762   2.0632  129.746   1.9301 8.016296 2.825259 
1 1 1    7   13   22 o  185.588   1.4966  345.550   5.4977  337.573   8.3467  351.662   7.3066  183.684   2.2720  187.491   1.9485 -3.806656 2.993129 
1 1 1    7   13   23 o  144.889   1.3981  209.950   4.0436  211.104   5.9118  208.937   5.5431  145.261   2.0349  144.517   1.9178 0.7437744 2.796200 
1 1 1    7   13   24 o  219.092   1.4858  480.313   6.5061  478.720   9.3644  481.800   9.0460  218.739   2.1405  219.445   2.0611 -0.7067413 2.971548 
1 1 1    7   13   25 o   69.478   1.9947   48.331   2.7700   48.152   3.9837   48.499   3.8543   69.352   2.8721   69.604   2.7687 -0.2522125 3.989307 
1 1 1    7   13   26 o  208.419   1.7396  434.718   7.1879  435.358   10.913  434.227   9.5527  208.541   2.6165  208.296   2.2931 0.2452087 3.479115 
1 1 1    7   13   27 o  120.873   1.5292  145.812   3.6836  150.754   5.4827  141.745   4.9733  122.732   2.2336  119.015   2.0893 3.717598 3.058476 
1 1 1    7   13   28 o  139.021   1.7144  192.117   4.5417  197.964   7.7520  189.061   5.6042  140.598   2.7568  137.445   2.0387 3.152618 3.428749 
1 1 1    7   13   29 o  105.325   2.1180  111.309   4.2117  111.669   5.1695  110.599   7.2634  105.610   2.4475  105.039   3.4575 0.5704117 4.236053 
1 1 1    7   13   30 o  132.872   1.7653  176.636   4.6780  178.621   6.8960  174.944   6.3670  133.557   2.5817  132.187   2.4083 1.370102 3.530607 
1 1 1    7   13   31 o   90.776   2.4766   83.119   4.2883   84.252   5.3373   81.056   7.2029   91.695   2.9103   89.857   4.0080 1.838356 4.953175 
1 1 1    7   13   32 o  110.776   1.7036  123.015   3.7578  121.618   5.5642  124.187   5.0954  110.189   2.5248  111.363   2.2877 -1.174202 3.407118 
1 1 1    7   13   33 f  109.839   1.7137  120.541   3.7448  123.821   5.6233  117.927   5.0200  111.170   2.5291  108.509   2.3132 2.661331 3.427423 
1 1 1    7   13   34 o   91.750   2.0344   83.969   3.6737   86.878   5.7744   81.990   4.7616   93.057   3.1026   90.442   2.6324 2.614532 4.068874 
1 1 1    7   13   35 o   58.761   2.7836   34.776   3.2590   33.735   4.7800   35.680   4.4550   57.923   4.1261   59.599   3.7375 -1.675991 5.567230 
1 1 1    7   13   36 o   33.265   5.0374   11.539   3.2077   12.781   5.0591   10.704   4.1482   34.698   7.5028   31.833   6.7238 2.864759 10.07479 
1 1 1    7   13   37 o   63.046   2.6660   39.316   3.3270   48.175   5.0614   32.575   4.4149   69.205   3.6568   56.887   3.8804 12.31821 5.331978 
1 1 1    7   13   38 o   91.060   2.4647   83.534   4.4445   82.585   6.7556   84.259   5.9016   90.564   3.7297   91.557   3.2229 -0.9927826 4.929307 
1 1 1    7   13   39 o   77.351   2.3016   60.258   3.5558   57.495   5.0731   62.926   4.9855   75.591   3.3556   79.110   3.1510 -3.518349 4.603109 
1 1 1    7   13   40 o   24.082   5.4048   3.7858   3.3750  -1.1822   4.3364   11.419   5.3751   15.749   6.9674   32.414   8.2645 -16.66444 10.80958 
1 1 1    7   13   41 o   27.710   5.5995   8.2348   3.2697   6.9328   4.4535   9.7573   4.8159   25.546   7.9105   29.875   7.9273 -4.328630 11.19896 
1 1 1    7   13   42 o   31.743   4.8393   11.048   3.0617   7.3594   4.4155   14.463   4.2491   26.079   7.8371   37.408   5.6795 -11.32827 9.678670 
1 1 1    7   13   43 o   28.494   4.5165   8.7001   3.2140  -1.0254   4.7117   17.163   4.3952   16.327   7.2378   40.661   5.4047 -24.33383 9.033086 
1 1 1    7   13   44 o   15.319   4.8438  -1.3716   3.0701  -2.6646   4.5632  -0.3021   4.1499   14.773   6.7720   15.865   6.9275 -1.091882 9.687610 
1 1 1    7   13   45 o   26.176   5.6622   7.4236   3.3615   10.496   4.8987   4.6892   4.6212   30.355   7.9679   21.996   8.0470 8.358955 11.32440 
1 1 1    7   13   46 f   45.700   3.8788   22.261   3.5182   25.138   4.9613   19.350   4.9898   48.874   5.0756   42.527   5.8667 6.347740 7.757570 
1 1 1    7   13   47 o   36.947   5.5747   15.790   3.9675   13.968   5.2404   18.238   6.0731   34.487   7.7822   39.407   7.9842 -4.920334 11.14946 
1 1 1    7   13   48 f   37.838   6.1150   17.879   4.5761   21.767   6.4462   13.930   6.4973   42.824   7.8164   32.851   9.4062 9.972893 12.23001 
1 1 1    7   13   49 o   22.475   6.4428   4.5434   5.0310   8.9634   6.3257  -3.0658   8.2997   26.220   9.4320   18.729   8.7792 7.491135 12.88557 
1 1 1    7   13   50 o   29.418   6.7645   12.595   5.1417   16.576   6.3860   5.2590   8.6695   35.450   8.9901   23.385   10.110 12.06589 13.52890 
1 1 1    7   13   51 o   24.000   7.1527   6.7220   5.8335   5.2099   7.8127   8.6272   8.7697   22.621   9.6839   25.380   10.529 -2.759861 14.30539 
1 1 1    7   14    0 o  208.702   2.4401  430.410   9.0641  423.905   10.589  448.241   17.532  205.833   2.5732  211.572   4.1467 0.000000 0.000000 
1 1 1    7   14    1 o  474.202   2.3914  2249.09   22.679  2230.52   31.847  2268.20   32.303  472.216   3.3721  476.187   3.3918 -3.971222 4.782805 
1 1 1    7   14    2 o  220.824   1.3420  487.542   5.9255  493.557   8.4915  481.833   8.2727  222.151   1.9112  219.497   1.8845 2.653931 2.684009 
1 1 1    7   14    3 o  379.632   2.1459  1444.76   16.144  1466.35   21.515  1416.95   24.422  382.891   2.8096  376.373   3.2444 6.517731 4.291842 
1 1 1    7   14    4 o  149.138   1.1702  222.444   3.4902  221.746   4.9613  223.128   4.9109  148.906   1.6659  149.370   1.6439 -0.4635773 2.340435 
1 1 1    7   14    5 o  349.561   1.8953  1224.44   12.928  1211.67   20.638  1232.69   16.585  348.050   2.9647  351.071   2.3621 -3.021149 3.790670 
1 1 1    7   14    6 o  411.060   2.1063  1685.87   16.302  1702.64   28.387  1677.62   19.912  412.564   3.4403  409.555   2.4310 3.009277 4.212550 
1 1 1    7   14    7 o  452.319   2.6626  2060.30   20.964  2019.20   41.401  2074.47   24.311  449.220   4.6081  455.417   2.6691 -6.197205 5.325260 
1 1 1    7   14    8 o  234.399   2.3862  523.621   6.8352  583.149   21.737  517.089   7.2005  241.411   4.5020  227.387   1.5833 14.02382 4.772339 
1 1 1    7   14    9 o  297.629   1.9286  890.492   9.8731  877.309   19.877  894.810   11.376  296.141   3.3560  299.116   1.9016 -2.975555 3.857283 
1 1 1    7   14   10 o  497.784   2.9172  2475.05   24.995  2487.59   50.516  2470.99   28.763  498.546   5.0663  497.022   2.8935 1.524292 5.834372 
1 1 1    7   14   11 o   93.613   2.0524   87.661   3.8399   87.600   5.5369   87.718   5.3298   93.581   2.9583   93.645   2.8458 -0.6398773E-01 4.104900 
1 1 1    7   14   12 o  328.160   1.8783  1078.54   11.772  1072.42   19.824  1081.88   14.632  327.428   3.0272  328.892   2.2244 -1.464661 3.756617 
1 1 1    7   14   13 o  130.623   1.1453  170.602   2.9180  170.802   4.6769  170.474   3.7338  130.684   1.7894  130.561   1.4299 0.1229248 2.290541 
1 1 1    7   14   14 o  267.520   1.8469  715.776   9.8336  716.637   14.653  715.070   13.264  267.663   2.7371  267.377   2.4805 0.2859192 3.693879 
1 1 1    7   14   15 o  277.377   1.7247  767.803   9.4960  755.487   12.631  783.816   14.402  274.828   2.2979  279.925   2.5724 -5.096741 3.449326 
1 1 1    7   14   16 o  162.696   1.3434  264.734   4.3671  249.615   6.1279  280.336   6.2253  157.976   1.9395  167.417   1.8592 -9.440735 2.686708 
1 1 1    7   14   17 o  403.139   2.3009  1625.77   18.325  1629.49   28.225  1623.05   24.093  403.518   3.4974  402.760   2.9909 0.7574463 4.601889 
1 1 1    7   14   18 o  146.254   2.8026  214.255   5.5298  213.940   15.275  214.302   5.9322  146.136   5.2261  146.371   2.0264 -0.2349091 5.605258 
1 1 1    7   14   19 o  315.171   1.9181  995.218   11.959  984.353   18.262  1003.37   15.823  313.651   2.9112  316.692   2.4981 -3.040436 3.836120 
1 1 1    7   14   20 o   37.897   3.3959   14.432   2.5588   16.324   3.6346   12.573   3.6030   40.371   4.5015   35.423   5.0857 4.948647 6.791793 
1 1 1    7   14   21 o   84.196   2.0514   69.126   3.3145   64.878   4.0870   77.288   5.6655   80.522   2.5378   87.870   3.2238 -7.347557 4.102812 
1 1 1    7   14   22 o  251.398   1.7712  632.143   8.9016  642.023   12.811  622.920   12.378  253.295   2.5289  249.501   2.4805 3.793365 3.542325 
1 1 1    7   14   23 o  134.760   1.4139  181.422   3.8005  185.101   5.6091  178.299   5.1675  136.019   2.0619  133.501   1.9354 2.518631 2.827899 
1 1 1    7   14   24 o  200.704   1.6281  399.209   6.2770  416.886   10.557  389.543   7.8067  204.090   2.5864  197.319   1.9782 6.771271 3.256186 
1 1 1    7   14   25 o  101.000   1.5658  101.877   3.1486  104.220   4.7044   99.975   4.2376  102.047   2.3050   99.954   2.1198 2.093300 3.131549 
1 1 1    7   14   26 f   62.725   2.1777   39.327   2.7292   41.422   3.9616   37.435   3.7653   64.312   3.0800   61.138   3.0793 3.173790 4.355304 
1 1 1    7   14   27 o  142.049   1.5643  202.441   4.3754  199.128   6.7841  204.802   5.7253  141.041   2.4050  143.058   2.0010 -2.017776 3.128632 
1 1 1    7   14   28 o   94.949   1.8265   90.527   3.4587   96.095   4.8230   84.631   4.9626   97.969   2.4615   91.928   2.6992 6.040688 3.653009 
1 1 1    7   14   29 o   34.183   4.8775   11.948   3.1366   13.333   5.1667   11.139   3.9473   35.651   7.4845   32.715   6.2562 2.936310 9.754929 
1 1 1    7   14   30 o   49.039   3.1058   24.097   2.9882   24.432   4.7219   23.874   3.8594   49.303   4.7887   48.775   3.9563 0.5272102 6.211592 
1 1 1    7   14   31 o   27.867   5.8373   6.4100   3.3045   4.0494   3.8815   12.627   6.2989   21.191   7.4115   34.544   9.0203 -13.35250 11.67458 
1 1 1    7   14   32 o   80.891   2.1863   64.486   3.4533   70.627   5.6232   60.768   4.3755   83.912   3.3507   77.871   2.8095 6.041527 4.372661 
1 1 1    7   14   33 o   55.962   2.7372   31.320   3.0551   33.408   4.5322   29.581   4.1360   57.660   3.9301   54.265   3.8109 3.395073 5.474412 
1 1 1    7   14   34 o   85.935   2.0040   73.925   3.4352   75.779   5.0720   72.354   4.6691   86.922   2.9176   84.949   2.7482 1.973099 4.008078 
1 1 1    7   14   35 o   37.405   4.1590   14.323   2.9767   18.418   4.3787   10.804   4.0587   42.734   5.1233   32.077   6.5531 10.65649 8.318092 
1 1 1    7   14   36 f   89.044   2.0206   79.585   3.5926   79.355   5.2288   79.790   4.9445   88.913   2.9404   89.175   2.7724 -0.2621002 4.041296 
1 1 1    7   14   37 o   99.351   1.9256   99.029   3.8150   99.322   5.6178   98.778   5.1972   99.475   2.8237   99.228   2.6188 0.2470398 3.851184 
1 1 1    7   14   38 o   70.790   2.9883   50.124   4.1680   53.094   6.5562   48.110   5.3996   72.488   4.5222   69.092   3.9075 3.396095 5.976567 
1 1 1    7   14   39 o  119.761   1.8002  143.856   4.3087  146.917   6.2404  141.066   5.9563  120.972   2.5793  118.550   2.5121 2.421371 3.600485 
1 1 1    7   14   40 o   19.577   5.4886   2.3802   3.1697   2.7053   4.8099   2.1306   4.2143   20.339   8.0281   18.816   7.4867 1.523687 10.97730 
1 1 1    7   14   41 o   56.270   3.0830   32.156   3.4575   28.602   4.7855   36.037   5.0008   52.989   4.5156   59.552   4.1986 -6.563511 6.165977 
1 1 1    7   14   42 o   20.912   5.0384   2.4704   3.0823   8.4921   4.4404  -3.1294   4.2820   27.805   7.7172   14.019   6.4797 13.78599 10.07682 
1 1 1    7   14   43 o   44.937   4.0674   21.446   3.5018   19.876   5.7131   22.392   4.4319   43.285   6.5994   46.589   4.7563 -3.304226 8.134746 
1 1 1    7   14   44 o   49.701   3.4496   26.021   3.3562   23.424   5.1378   27.953   4.4326   47.286   5.4327   52.116   4.2526 -4.829571 6.899200 
1 1 1    7   14   45 o   24.645   5.8240   6.4676   3.4295   8.5722   5.0009   4.5993   4.7120   27.405   8.3617   21.885   8.1092 5.519804 11.64800 
1 1 1    7   14   46 o   21.704   5.8977   4.3785   3.6003   3.3312   4.8841   5.6248   5.3279   20.218   8.0550   23.190   8.6168 -2.972244 11.79545 
1 1 1    7   14   47 o   31.962   6.4912   12.967   4.5108   9.6169   6.7741   15.636   6.0463   27.968   9.7902   35.956   8.5262 -7.988329 12.98246 
1 1 1    7   14   48 o   19.296   5.9216   1.4428   4.2814  -0.0775   6.1248   2.8955   5.9871   18.238   8.1578   20.355   8.5856 -2.117285 11.84323 
1 1 1    7   14   49 o   12.966   6.4214 -11.4304   6.2223 -11.4304   6.2223  ?   ?    12.966   6.4214  ?   ?       ?      ? 
1 1 1    7   14   50 o   21.800   6.4606   4.2836   5.0212   7.3318   6.1907  -1.5778   8.5846   24.140   9.2094   19.460   9.0635 4.680082 12.92128 
1 1 1    7   14   51 o   23.601   7.1536   6.9838   6.0450   6.1854   8.4923   7.8039   8.6068   23.043   9.9847   24.159   10.247 -1.115870 14.30725 
1 1 1    7   15    0 o   79.125   3.8813   63.383   6.0727   58.888   8.3792   68.357   8.8134   76.119   5.5634   82.131   5.4135 0.000000 0.000000 
1 1 1    7   15    1 o  558.679   2.7798  3122.51   31.060  3125.06   43.957  3119.97   43.895  558.907   3.9324  558.451   3.9301 0.4553833 5.559607 
1 1 1    7   15    2 o  211.785   1.3250  448.575   5.6122  448.337   7.9731  448.808   7.9011  211.730   1.8828  211.841   1.8649 -0.1113434 2.650057 
1 1 1    7   15    3 o  717.275   3.5163  5148.19   50.442  5168.88   71.622  5127.84   71.052  718.703   4.9827  715.846   4.9628 2.856934 7.032544 
1 1 1    7   15    4 f  243.799   1.4377  594.297   7.0091  583.686   9.8204  605.314   10.007  241.582   2.0325  246.017   2.0338 -4.435226 2.875326 
1 1 1    7   15    5 o  789.609   3.9802  6245.82   61.011  6218.86   98.892  6262.39   77.524  788.144   6.2737  791.075   4.8999 -2.931030 7.960448 
1 1 1    7   15    6 o  359.302   1.9464  1291.76   13.620  1289.14   21.902  1293.41   17.393  358.996   3.0505  359.608   2.4183 -0.6125488 3.892763 
1 1 1    7   15    7 o  191.004   1.5532  360.677   4.8538  372.211   10.613  357.626   5.4581  192.905   2.7508  189.104   1.4432 3.800842 3.106423 
1 1 1    7   15    8 o  374.024   3.0984  1427.12   16.037  1362.24   42.501  1437.90   17.317  368.884   5.7608  379.164   2.2835 -10.27957 6.196887 
1 1 1    7   15    9 o  393.856   2.7165  1554.88   21.124  1533.49   32.466  1570.58   27.818  391.487   4.1465  396.225   3.5104 -4.737915 5.432906 
1 1 1    7   15   10 o  146.111   1.9403  213.781   5.6634  206.238   8.1086  220.965   7.9134  143.591   2.8235  148.631   2.6621 -5.040421 3.880575 
1 1 1    7   15   11 o  737.299   4.4493  5462.77   62.258  5381.25  105.999  5505.70   76.925  732.929   7.2312  741.670   5.1860 -8.741272 8.898582 
1 1 1    7   15   12 o  431.610   2.6205  1863.35   22.618  1840.73   31.656  1886.94   32.326  428.936   3.6901  434.284   3.7218 -5.347717 5.241053 
1 1 1    7   15   13 o  259.424   2.1061  673.700   10.754  675.854   14.025  670.626   16.751  259.935   2.6978  258.912   3.2349 1.023285 4.212243 
1 1 1    7   15   14 o  228.312   2.5848  521.427   11.803  521.427   11.803  ?   ?   228.312   2.5848  ?   ?       ?      ? 
1 1 1    7   15   15 o  105.982   1.3230  112.540   2.7991  105.961   3.9902  118.914   3.9277  102.927   1.9384  109.038   1.8011 -6.111084 2.645968 
1 1 1    7   15   16 o  148.335   1.3083  220.047   3.8693  220.472   5.7045  219.685   5.2658  148.466   1.9211  148.204   1.7766 0.2628632 2.616656 
1 1 1    7   15   17 o  253.020   1.8992  641.257   9.4550  636.211   14.731  644.793   12.330  252.162   2.9209  253.879   2.4283 -1.716934 3.798455 
1 1 1    7   15   18 o   93.641   1.6209   87.365   2.9968   89.874   4.6533   85.588   3.9174   94.782   2.4548   92.499   2.1175 2.282776 3.241873 
1 1 1    7   15   19 o  161.581   1.8844  259.106   5.1693  265.239   10.709  257.243   5.9026  162.794   3.2890  160.367   1.8403 2.427216 3.768858 
1 1 1    7   15   20 f   57.900   2.0922   33.408   2.4176   36.128   3.5552   31.070   3.2973   60.082   2.9586   55.718   2.9589 4.364418 4.184315 
1 1 1    7   15   21 o   97.465   1.6024   95.006   3.0708   95.265   4.8076   94.828   3.9910   97.573   2.4636   97.358   2.0497 0.2142715 3.204750 
1 1 1    7   15   22 o   38.466   3.8943   14.233   2.8132   9.8338   3.5776   21.361   4.5537   30.775   6.0274   46.156   4.9330 -15.38165 7.788684 
1 1 1    7   15   23 o   85.589   1.6650   72.914   2.8358   77.014   4.2722   69.685   3.7915   87.726   2.4350   83.452   2.2717 4.274689 3.330094 
1 1 1    7   15   24 o  118.564   1.4287  140.493   3.3700  142.228   5.0448  139.096   4.5287  119.220   2.1157  117.907   1.9205 1.313248 2.857356 
1 1 1    7   15   25 o  153.974   1.3942  236.874   4.2852  242.614   6.2884  231.896   5.8552  155.711   2.0193  152.237   1.9230 3.473663 2.788453 
1 1 1    7   15   26 o  103.533   1.8503  107.399   3.7315  107.693   4.7681  106.934   5.9941  103.730   2.2983  103.337   2.9003 0.3930893 3.700512 
1 1 1    7   15   27 o  199.360   1.6594  397.908   6.5997  397.330   9.6808  398.410   9.0208  199.217   2.4297  199.503   2.2608 -0.2859955 3.318857 
1 1 1    7   15   28 o  172.428   1.4579  297.532   5.0189  298.177   7.3214  296.961   6.8935  172.600   2.1209  172.256   2.0009 0.3437042 2.915823 
1 1 1    7   15   29 o  127.805   1.7470  163.622   4.4557  162.414   6.5073  164.687   6.1136  127.355   2.5548  128.255   2.3834 -0.8994904 3.493920 
1 1 1    7   15   30 o  149.859   1.7350  224.576   4.9649  226.006   8.3888  223.806   6.1595  150.194   2.7926  149.525   2.0597 0.6688080 3.470048 
1 1 1    7   15   31 o   66.441   2.4406   44.421   3.2317   46.477   4.4558   42.138   4.6941   68.079   3.2725   64.804   3.6218 3.275597 4.881238 
1 1 1    7   15   32 o   85.283   2.2196   73.485   3.7352   76.694   4.9603   69.282   5.6765   87.473   2.8353   83.094   3.4157 4.378166 4.439163 
1 1 1    7   15   33 o  132.195   1.9061  177.614   4.7653  167.521   8.0768  183.004   5.9019  129.219   3.1252  135.171   2.1831 -5.952515 3.812241 
1 1 1    7   15   34 o   77.864   2.1922   60.805   3.3948   60.963   5.0799   60.678   4.5634   77.943   3.2587   77.786   2.9333 0.1571655 4.384483 
1 1 1    7   15   35 o   48.877   3.3936   24.341   3.2406   22.926   5.0802   25.312   4.2079   47.616   5.3345   50.138   4.1963 -2.521988 6.787204 
1 1 1    7   15   36 o   70.329   2.4886   49.639   3.4817   50.554   5.2212   48.906   4.6722   70.894   3.6824   69.764   3.3486 1.130127 4.977264 
1 1 1    7   15   37 o  137.454   1.9159  190.420   5.1946  194.758   6.8483  184.543   7.9715  139.350   2.4572  135.559   2.9402 3.790192 3.831839 
1 1 1    7   15   38 o  110.975   1.8193  123.708   4.0310  121.354   5.8433  125.846   5.5679  109.953   2.6572  111.996   2.4858 -2.043221 3.638641 
1 1 1    7   15   39 o   53.740   3.9262   25.734   3.7634   38.261   7.7364   21.851   4.3074   61.060   6.3351   46.420   4.6396 14.64013 7.852378 
1 1 1    7   15   40 o   69.344   2.4503   48.584   3.3925   44.945   4.7537   52.362   4.8432   66.677   3.5647   72.011   3.3628 -5.334259 4.900551 
1 1 1    7   15   41 o   20.524   5.7673   2.7444   3.5656   4.2725   4.3706  -0.2964   6.1653   21.606   7.8334   19.441   8.4668 2.165789 11.53466 
1 1 1    7   15   42 o   67.470   2.5133   46.352   3.3782   42.204   4.8186   50.361   4.7374   64.439   3.7389   70.501   3.3598 -6.062180 5.026681 
1 1 1    7   15   43 f   16.711   5.1598  -0.2324   3.2124  -1.1260   5.2097   0.3158   4.0806   17.070   7.5834   16.351   6.9992 0.7191639 10.31969 
1 1 1    7   15   44 o   43.156   3.8454   19.126   3.2861   22.912   5.0684   16.380   4.3162   46.776   5.4177   39.537   5.4585 7.239738 7.690757 
1 1 1    7   15   45 o   54.646   3.6530   31.793   3.8630   41.148   5.5126   22.767   5.4150   63.033   4.3728   46.260   5.8528 16.77254 7.305945 
1 1 1    7   15   46 o   22.487   5.9819   4.5942   3.7709   1.8676   5.0570   8.0090   5.6593   18.864   7.9204   26.109   8.9666 -7.245136 11.96385 
1 1 1    7   15   47 o   59.816   4.0456   39.473   4.7204   31.655   6.8924   46.379   6.4781   53.515   6.4396   66.117   4.8990 -12.60150 8.091285 
1 1 1    7   15   48 o   25.547   6.1504   6.9358   4.3559   0.3450   6.0289   14.133   6.3004   18.294   8.1408   32.799   9.2217 -14.50432 12.30089 
1 1 1    7   15   49 o   15.313   5.1974  -6.2576   4.6561  -3.0799   5.8725 -11.6367   7.6405   15.842   7.4185   14.784   7.2814 1.058135 10.39480 
1 1 1    7   15   50 o   22.623   6.7567   4.7494   4.8522   3.5333   5.7717   7.6806   8.9605   20.252   8.4805   24.995   10.521 -4.742666 13.51343 
1 1 1    7   15   51 o   19.095   6.2583  -0.1365   5.6564  -4.1469   7.4563   5.3000   8.6814   16.411   7.8765   21.779   9.7277 -5.367744 12.51669 
1 1 1    7   16    0 o  286.894   2.8979  824.687   15.342  826.119   18.450  821.476   27.623  287.347   3.2113  286.442   4.8248 0.000000 0.000000 
1 1 1    7   16    1 o  293.267   1.6240  859.713   9.5218  878.230   13.687  842.346   13.255  296.325   2.3095  290.209   2.2837 6.116394 3.247928 
1 1 1    7   16    2 o  382.883   1.9943  1465.63   15.266  1491.33   21.958  1441.59   21.238  386.129   2.8434  379.637   2.7972 6.492706 3.988639 
1 1 1    7   16    3 o  355.708   1.8796  1265.57   13.372  1266.63   18.900  1264.50   18.921  355.858   2.6556  355.559   2.6608 0.2995300 3.759219 
1 1 1    7   16    4 o  392.587   2.0398  1541.65   16.016  1539.85   22.633  1543.46   22.667  392.357   2.8842  392.817   2.8851 -0.4599609 4.079535 
1 1 1    7   16    5 o  292.308   1.6802  852.335   9.5420  864.058   15.503  845.187   12.107  293.915   2.6374  290.700   2.0823 3.214874 3.360357 
1 1 1    7   16    6 o  526.525   2.7214  2775.24   27.854  2766.82   45.005  2780.47   35.463  525.847   4.2792  527.203   3.3633 -1.356201 5.442752 
1 1 1    7   16    7 o  543.236   3.1475  2957.16   29.609  2944.65   59.167  2961.34   34.199  542.378   5.4544  544.093   3.1428 -1.714355 6.295017 
1 1 1    7   16    8 o  211.965   2.4899  427.005   7.9327  484.143   19.819  416.105   8.6563  219.958   4.5052  203.971   2.1219 15.98706 4.979897 
1 1 1    7   16    9 o  356.746   2.3723  1279.96   16.181  1249.74   27.056  1296.79   20.190  353.430   3.8276  360.063   2.8036 -6.633179 4.744581 
1 1 1    7   16   10 o  183.694   2.1724  337.162   7.9351  334.071   10.640  341.036   11.911  182.750   2.9111  184.639   3.2254 -1.889206 4.344880 
1 1 1    7   16   11 o  203.070   2.0607  410.643   8.3471  387.901   11.310  437.853   12.371  196.923   2.8716  209.217   2.9565 -12.29378 4.121495 
1 1 1    7   16   12 o  677.354   4.3392  4599.03   57.704  4574.69   90.590  4615.64   74.854  675.744   6.7030  678.964   5.5123 -3.219482 8.678475 
1 1 1    7   16   13 o  134.366   1.8347  180.771   4.9256  186.724   6.8982  174.579   7.0356  136.626   2.5245  132.105   2.6629 4.520477 3.669324 
1 1 1    7   16   14 o  459.830   2.7787  2115.88   25.552  2090.89   35.805  2141.82   36.477  457.065   3.9168  462.595   3.9426 -5.530579 5.557482 
1 1 1    7   16   15 o  183.047   1.9354  336.957   6.9828  324.447   10.726  346.160   9.1995  180.075   2.9781  186.019   2.4727 -5.943680 3.870865 
1 1 1    7   16   16 o  283.685   2.2432  806.102   12.450  801.415   19.751  809.192   16.036  282.980   3.4899  284.389   2.8194 -1.408936 4.486465 
1 1 1    7   16   17 o  264.220   1.7884  698.335   9.4486  677.788   13.284  719.376   13.442  260.285   2.5518  268.154   2.5065 -7.868530 3.576862 
1 1 1    7   16   18 o   28.387   4.3806   11.224   2.3279   1.0303   5.0629   13.957   2.6215   19.433   8.0273   37.341   3.5102 -17.90804 8.761255 
1 1 1    7   16   19 o   88.396   1.4736   78.269   2.5717   77.536   3.9585   78.805   3.3827   88.035   2.2483   88.758   1.9056 -0.7229843 2.947206 
1 1 1    7   16   20 o  154.592   1.5906  235.868   4.5301  247.407   8.2915  230.958   5.4088  157.235   2.6367  151.948   1.7798 5.286911 3.181157 
1 1 1    7   16   21 o  195.904   2.3938  379.554   6.8437  391.192   17.334  377.405   7.4488  197.577   4.3867  194.230   1.9175 3.347198 4.787511 
1 1 1    7   16   22 o  149.008   1.3497  222.247   4.0133  220.268   5.8600  223.995   5.5078  148.381   1.9746  149.635   1.8404 -1.254471 2.699324 
1 1 1    7   16   23 o  193.742   1.6079  373.781   6.0986  366.843   7.8246  384.520   9.7344  191.476   2.0432  196.008   2.4832 -4.532074 3.215726 
1 1 1    7   16   24 o  139.568   1.3959  194.456   3.8863  200.878   5.7429  189.029   5.2786  141.686   2.0266  137.449   1.9202 4.237762 2.791844 
1 1 1    7   16   25 o   46.030   2.6530   21.078   2.4199   25.481   3.5802   17.375   3.2835   50.428   3.5498   41.631   3.9435 8.796417 5.305917 
1 1 1    7   16   26 o  232.639   1.6213  541.698   7.5267  541.256   10.304  542.203   11.021  232.544   2.2155  232.733   2.3677 -0.1884308 3.242581 
1 1 1    7   16   27 o  133.503   1.4509  178.523   3.8647  176.250   5.6459  180.527   5.3013  132.699   2.1273  134.308   1.9736 -1.608978 2.901808 
1 1 1    7   16   28 o  176.682   1.4600  312.518   5.1479  311.138   7.5234  313.734   7.0591  176.310   2.1336  177.054   1.9935 -0.7444916 2.919949 
1 1 1    7   16   29 o   85.612   1.9591   73.016   3.2749   75.265   5.2695   71.601   4.1802   86.664   3.0402   84.559   2.4718 2.105598 3.918185 
1 1 1    7   16   30 o   86.648   2.2789   74.379   3.8270   78.851   6.3197   71.789   4.8089   88.655   3.5642   84.642   2.8407 4.013496 4.557805 
1 1 1    7   16   31 o  142.831   1.7866  203.359   4.9847  199.800   6.3698  208.981   8.0063  141.253   2.2547  144.410   2.7721 -3.157791 3.573268 
1 1 1    7   16   32 o   75.746   2.1291   57.586   3.2227   55.671   4.5976   59.436   4.5187   74.501   3.0856   76.990   2.9346 -2.489098 4.258216 
1 1 1    7   16   33 o  134.057   1.9258  180.555   5.1509  187.295   7.1297  173.197   7.4498  136.693   2.6079  131.420   2.8343 5.273315 3.851596 
1 1 1    7   16   34 o   49.409   3.0863   24.567   3.0460   24.482   4.4159   24.644   4.2071   49.320   4.4767   49.499   4.2497 -0.1782608 6.172614 
1 1 1    7   16   35 o   58.834   3.2390   34.287   3.6222   36.996   6.2761   32.934   4.4355   60.468   5.1896   57.200   3.8772 3.268391 6.478027 
1 1 1    7   16   36 o  140.913   1.7279  199.181   4.8680  202.450   6.8293  195.803   6.9407  142.096   2.4031  139.731   2.4836 2.364777 3.455864 
1 1 1    7   16   37 o   67.137   2.7108   45.643   3.6206   49.435   5.0249   41.550   5.2214   70.083   3.5850   64.192   4.0670 5.890976 5.421534 
1 1 1    7   16   38 o  104.145   2.0636  110.465   4.1891  101.841   6.5686  116.378   5.4387  100.609   3.2644  107.682   2.5253 -7.072647 4.127190 
1 1 1    7   16   39 o   56.313   2.9252   32.061   3.2889   34.791   4.7486   29.544   4.5596   58.628   4.0498   53.998   4.2220 4.630318 5.850321 
1 1 1    7   16   40 o   25.659   5.4496   6.8498   3.0787   9.1471   4.5410   4.8957   4.1881   28.961   7.7036   22.357   7.7101 6.604221 10.89916 
1 1 1    7   16   41 o   26.377   5.5075   7.5762   3.1816   9.4072   4.3790   5.5289   4.6304   29.268   7.4578   23.486   8.1063 5.782726 11.01501 
1 1 1    7   16   42 o   34.935   5.1343   12.989   3.5531   8.2545   4.7221   19.167   5.3945   27.230   8.0889   42.640   6.3256 -15.41003 10.26862 
1 1 1    7   16   43 o   17.336   5.2196  -0.8159   3.2193   3.7102   5.2543  -3.5363   4.0735   21.487   8.4168   13.186   6.1754 8.300762 10.43928 
1 1 1    7   16   44 o   28.578   5.7322   9.2996   3.4301   8.7376   4.8700   9.8528   4.8320   27.750   8.2084   29.407   8.0033 -1.657227 11.46432 
1 1 1    7   16   45 o   26.650   5.9715   8.3370   3.7162   10.594   4.9537   5.4314   5.6201   30.043   8.0710   23.257   8.8032 6.786322 11.94305 
1 1 1    7   16   46 o   18.069   5.6523  -0.0809   4.0267  -0.1637   5.9184  -0.0095   5.4944   18.296   8.1110   17.842   7.8744 0.4541130 11.30462 
1 1 1    7   16   47 o   30.529   5.8105   10.686   4.2962   2.4486   5.8765   20.144   6.2966   20.001   8.4745   41.057   7.9518 -21.05618 11.62104 
1 1 1    7   16   48 o   26.514   7.5666   7.8364   6.1403   14.981   10.011   3.5277   7.7744   31.080   11.754   21.947   9.5322 9.132956 15.13315 
1 1 1    7   16   49 o   24.998   7.0165   7.1434   5.0573   4.7443   6.2762   11.585   8.5400   21.762   8.9562   28.235   10.803 -6.472408 14.03306 
1 1 1    7   16   50 o   26.371   9.5080   9.5454   6.4312   9.5454   6.4312  ?   ?    26.371   9.5080  ?   ?       ?      ? 
1 1 1    7   17    0 o  194.560   2.4673  380.668   8.6130  382.845   10.165  375.127   16.217  195.601   2.5995  193.518   4.1944 0.000000 0.000000 
1 1 1    7   17    1 o  574.293   2.8560  3299.53   32.800  3327.20   46.753  3272.71   46.029  576.662   4.0538  571.923   4.0240 4.739746 5.711908 
1 1 1    7   17    2 o  268.272   1.5391  719.118   8.2532  700.584   11.431  739.297   11.928  264.665   2.1596  271.879   2.1936 -7.213501 3.078284 
1 1 1    7   17    3 o  320.908   1.7350  1029.77   11.134  1042.41   15.937  1017.72   15.560  322.831   2.4684  318.985   2.4389 3.846039 3.470057 
1 1 1    7   17    4 o   98.030   1.3171   96.274   2.5777   90.877   3.6772  101.488   3.6143   95.324   1.9288  100.736   1.7940 -5.412140 2.634109 
1 1 1    7   17    5 f  342.866   1.8359  1175.30   12.586  1155.00   17.538  1196.85   18.073  339.816   2.5805  345.917   2.6123 -6.100800 3.671887 
1 1 1    7   17    6 o  176.448   1.2961  311.972   4.4999  307.989   7.0016  314.774   5.8735  175.484   1.9949  177.411   1.6553 -1.926208 2.592289 
1 1 1    7   17    7 o  491.732   2.8559  2431.27   24.576  2394.61   48.199  2444.15   28.569  489.149   4.9268  494.315   2.8898 -5.165924 5.711790 
1 1 1    7   17    8 o  141.207   1.8072  199.255   4.8593  200.039   8.2561  198.839   6.0106  141.415   2.9191  140.999   2.1314 0.4150696 3.614449 
1 1 1    7   17    9 o  191.594   1.8638  368.064   7.0442  361.673   10.852  372.718   9.2602  190.150   2.8535  193.039   2.3985 -2.889725 3.727684 
1 1 1    7   17   10 o  325.989   2.6366  1058.19   17.098  1017.41   22.844  1110.13   25.781  318.889   3.5818  333.090   3.8700 -14.20029 5.273182 
1 1 1    7   17   11 o   93.328   2.3324   87.007   4.2495   87.766   6.8071   86.523   5.4397   93.656   3.6341   93.000   2.9246 0.6560059 4.664735 
1 1 1    7   17   12 f  315.712   2.2133  1000.73   13.328  985.587   22.454  1008.97   16.561  313.836   3.5773  317.587   2.6073 -3.751160 4.426681 
1 1 1    7   17   13 o  277.223   2.0712  766.880   10.863  775.154   18.738  762.691   13.333  278.324   3.3662  276.122   2.4143 2.202148 4.142499 
1 1 1    7   17   14 o  166.017   1.7343  275.443   5.7554  286.944   8.2858  264.721   8.0004  169.363   2.4462  162.672   2.4591 6.691010 3.468523 
1 1 1    7   17   15 o  376.872   2.6708  1414.21   19.578  1453.26   31.816  1390.42   24.837  380.997   4.1754  372.747   3.3316 8.250671 5.341693 
1 1 1    7   17   16 o  217.625   1.9855  475.647   8.5874  491.944   11.632  456.125   12.731  221.745   2.6229  213.505   2.9814 8.240341 3.970928 
1 1 1    7   17   17 o  253.403   2.1558  643.130   10.568  640.432   17.282  644.742   13.355  252.956   3.4161  253.851   2.6306 -0.8954315 4.311557 
1 1 1    7   17   18 o   96.678   1.7693   93.545   3.2066   93.597   3.9059   93.438   5.6159   96.728   2.0190   96.627   2.9060 0.1009674 3.538514 
1 1 1    7   17   19 o  284.353   1.7743  807.665   9.9966  798.872   13.228  819.372   15.264  282.564   2.3407  286.142   2.6672 -3.578583 3.548653 
1 1 1    7   17   20 o  114.025   1.3965  129.913   3.1228  130.884   4.9354  129.264   4.0328  114.375   2.1575  113.675   1.7738 0.7005920 2.793094 
1 1 1    7   17   21 o  139.670   1.7931  196.759   4.3382  192.137   8.6219  198.326   5.0200  138.537   3.1118  140.803   1.7826 -2.265961 3.586224 
1 1 1    7   17   22 o   44.204   2.5585   19.724   2.2387   18.342   3.3449   20.845   3.0130   42.784   3.9090   45.624   3.3020 -2.839760 5.117018 
1 1 1    7   17   23 o   64.023   2.4723   40.637   3.1136   38.828   4.0146   43.367   4.9323   62.263   3.2239   65.783   3.7489 -3.519871 4.944510 
1 1 1    7   17   24 o   34.793   4.5026   13.997   2.7492   16.637   3.3613   8.6619   4.7782   40.733   4.1260   28.853   8.0044 11.88010 9.005251 
1 1 1    7   17   25 o  164.275   1.4673  269.867   4.8159  265.972   6.6403  274.188   6.9949  163.027   2.0366  165.522   2.1130 -2.494263 2.934666 
1 1 1    7   17   26 o  215.945   1.5972  466.430   6.8023  468.982   10.549  464.614   8.8998  216.432   2.4369  215.458   2.0653 0.9743195 3.194417 
1 1 1    7   17   27 f  130.271   1.4669  170.163   3.8134  164.039   5.5170  175.765   5.2770  128.018   2.1548  132.524   1.9910 -4.505646 2.933774 
1 1 1    7   17   28 f  100.263   1.8206  101.070   3.6359   94.289   5.2635  107.258   5.0284   97.026   2.7124  103.500   2.4292 -6.474007 3.641179 
1 1 1    7   17   29 o   79.935   1.8788   63.332   2.9872   70.992   4.5184   57.385   3.9814   84.182   2.6837   75.688   2.6301 8.493835 3.757618 
1 1 1    7   17   30 o  122.645   1.5389  150.294   3.7554  153.584   5.6300  147.656   5.0406  123.845   2.2730  121.445   2.0753 2.399666 3.077861 
1 1 1    7   17   31 o   77.558   2.3311   58.505   3.4086   65.810   6.0606   55.125   4.1224   80.955   3.7432   74.161   2.7794 6.794128 4.662210 
1 1 1    7   17   32 o  173.540   1.5408  301.778   5.3379  299.341   7.7713  303.954   7.3446  172.867   2.2478  174.212   2.1079 -1.344910 3.081538 
1 1 1    7   17   33 o   62.898   2.6032   39.744   3.2064   39.703   5.0776   39.771   4.1352   62.843   4.0399   62.954   3.2843 -0.1104774 5.206477 
1 1 1    7   17   34 o  102.525   1.8292  105.533   3.7451  102.066   5.3900  108.770   5.2075  100.886   2.6713  104.164   2.4997 -3.278648 3.658457 
1 1 1    7   17   35 o   86.385   2.1672   74.841   3.7417   71.269   5.1996   78.678   5.3887   84.248   3.0859   88.523   3.0436 -4.275612 4.334351 
1 1 1    7   17   36 o   65.238   2.5626   42.894   3.3387   41.098   4.7807   44.603   4.6646   63.890   3.7414   66.586   3.5027 -2.696163 5.125134 
1 1 1    7   17   37 o   24.923   5.5197   6.3318   3.1061   4.8585   4.4103   7.7818   4.3752   22.743   7.9053   27.104   7.7055 -4.361689 11.03940 
1 1 1    7   17   38 o  113.974   1.8064  130.762   4.1074  122.832   5.8883  138.278   5.7322  110.580   2.6625  117.369   2.4420 -6.788620 3.612746 
1 1 1    7   17   39 o   60.823   2.6727   37.397   3.2420   37.996   4.7838   36.888   4.4088   61.248   3.9053   60.397   3.6498 0.8515244 5.345343 
1 1 1    7   17   40 o   57.010   3.7260   31.729   4.0788   39.312   7.0603   27.931   4.9971   61.740   5.7178   52.281   4.7791 9.458801 7.452048 
1 1 1    7   17   41 o   70.883   2.5155   51.015   3.5433   51.507   4.7640   50.407   5.3009   71.324   3.3397   70.442   3.7626 0.8820801 5.030970 
1 1 1    7   17   42 o   18.085   5.2925   1.3619   3.0953   2.2866   4.7972   0.7024   4.0516   19.484   7.8943   16.686   7.0516 2.797758 10.58510 
1 1 1    7   17   43 o   32.792   5.3218   12.385   3.3561   10.905   5.4303   13.300   4.2691   30.700   8.5385   34.883   6.3544 -4.182434 10.64352 
1 1 1    7   17   44 o   17.954   5.3276  -0.2507   3.6536   4.2884   4.7527  -6.8090   5.7128   21.485   8.1062   14.422   6.9155 7.062326 10.65527 
1 1 1    7   17   45 o   26.940   6.0209   8.1471   3.5989   6.2163   4.6072   11.170   5.7644   23.567   8.0906   30.313   8.9189 -6.745865 12.04179 
1 1 1    7   17   46 o   35.134   6.0186   15.046   4.2369   11.847   5.9955   18.238   5.9883   30.880   9.0992   39.387   7.8802 -8.507629 12.03715 
1 1 1    7   17   47 o   22.186   5.9681   3.4700   4.1384   10.351   6.1310  -2.2890   5.6088   28.249   9.3349   16.124   7.4386 12.12525 11.93615 
1 1 1    7   17   48 o   17.741   5.5623  -0.3126   4.0654  -3.6375   5.6569   3.2388   5.8464   15.258   7.1709   20.225   8.5051 -4.966961 11.12469 
1 1 1    7   17   49 o   23.160   6.8465   3.9646   5.6882  -2.5582   7.7514   11.576   8.3731   18.209   8.5264   28.111   10.714 -9.901695 13.69300 
1 1 1    7   17   50 o   18.639   6.1883  -1.7795   5.9093  -1.8343   8.1178  -1.7177   8.6187   18.408   8.6383   18.870   8.8635 -0.4616089 12.37665 
1 1 1    7   18    0 o  402.405   2.9602  1620.04   23.815  1636.77   33.984  1603.90   33.384  404.445   4.2023  400.365   4.1703 0.000000 0.000000 
1 1 1    7   18    1 o  179.289   1.2848  321.417   4.6063  318.096   6.4442  324.887   6.5866  178.343   1.8067  180.236   1.8272 -1.893402 2.569600 
1 1 1    7   18    2 o  197.824   1.3256  391.332   5.2442  387.071   7.3589  395.730   7.4752  196.730   1.8703  198.918   1.8790 -2.188263 2.651142 
1 1 1    7   18    3 o  201.772   1.4863  408.178   5.8923  412.634   7.6700  401.762   9.2039  203.122   1.8880  200.422   2.2961 2.699600 2.972695 
1 1 1    7   18    4 o  229.094   1.4168  524.511   6.4887  512.458   9.0070  537.516   9.3556  226.360   1.9895  231.828   2.0178 -5.467682 2.833681 
1 1 1    7   18    5 o  118.099   1.2571  139.532   2.9680  137.729   4.2427  141.260   4.1535  117.352   1.8077  118.846   1.7474 -1.494888 2.514187 
1 1 1    7   18    6 o  100.007   1.3339  100.213   2.6244   98.968   4.0853  101.088   3.4244   99.476   2.0534  100.538   1.7031 -1.062004 2.667748 
1 1 1    7   18    7 o   92.471   2.0552   84.087   3.5580   81.549   4.2975   89.619   6.3442   90.295   2.3797   94.648   3.3515 -4.352592 4.110405 
1 1 1    7   18    8 o  182.763   1.8952  334.930   6.8208  329.378   10.572  338.889   8.9273  181.458   2.9131  184.068   2.4250 -2.610519 3.790352 
1 1 1    7   18    9 o  116.320   2.4462  135.508   5.6063  136.152   7.3339  134.601   8.6961  116.659   3.1433  115.982   3.7489 0.6770935 4.892307 
1 1 1    7   18   10 o  234.881   1.8867  556.254   8.5558  534.785   13.930  569.260   10.842  231.202   3.0125  238.561   2.2724 -7.359146 3.773391 
1 1 1    7   18   11 o  406.682   2.6580  1644.19   20.305  1687.19   35.657  1623.56   24.701  410.536   4.3427  402.827   3.0660 7.709045 5.315911 
1 1 1    7   18   12 o  384.241   2.5463  1464.30   18.349  1515.58   32.389  1440.06   22.267  389.100   4.1620  379.383   2.9346 9.717010 5.092572 
1 1 1    7   18   13 o  307.083   2.7320  948.084   13.914  936.404   29.529  951.417   15.776  305.779   4.8284  308.386   2.5578 -2.606720 5.464070 
1 1 1    7   18   14 o  220.268   2.3271  486.899   8.5762  483.038   17.998  488.033   9.7549  219.658   4.0969  220.879   2.2082 -1.220734 4.654127 
1 1 1    7   18   15 o  238.581   2.0554  566.991   9.6556  555.457   12.536  583.812   15.139  235.623   2.6603  241.538   3.1339 -5.915833 4.110722 
1 1 1    7   18   16 o  202.572   1.9704  412.809   7.9321  435.697   10.823  386.247   11.659  208.679   2.5932  196.465   2.9672 12.21452 3.940703 
1 1 1    7   18   17 o   99.599   2.4659   99.532   4.6445   98.615   7.9777  100.002   5.7125   99.233   4.0197   99.964   2.8572 -0.7314301 4.931721 
1 1 1    7   18   18 o  162.647   1.7636  264.303   5.7292  272.173   8.3646  257.348   7.8633  164.922   2.5359  160.371   2.4516 4.551147 3.527199 
1 1 1    7   18   19 o  103.552   2.3563  107.485   4.7669  107.944   6.1254  106.780   7.5906  103.847   2.9492  103.258   3.6756 0.5883942 4.712512 
1 1 1    7   18   20 o  166.792   1.3736  276.960   4.5281  286.917   7.0142  269.845   5.9291  169.345   2.0710  164.239   1.8050 5.105820 2.747201 
1 1 1    7   18   21 f   58.555   1.8533   31.870   2.0911   46.472   3.5340   24.003   2.5940   68.140   2.5932   48.970   2.6486 19.17004 3.706689 
1 1 1    7   18   22 o  325.039   2.0093  1051.04   12.725  1087.23   20.614  1028.77   16.174  329.488   3.1282  320.590   2.5225 8.898376 4.018566 
1 1 1    7   18   23 o  180.617   1.3815  326.483   4.9801  325.477   7.2769  327.369   6.8301  180.352   2.0174  180.883   1.8880 -0.5305634 2.763064 
1 1 1    7   18   24 o  182.715   1.4622  334.033   5.3402  332.524   7.4175  335.655   7.6943  182.289   2.0346  183.141   2.1007 -0.8520966 2.924415 
1 1 1    7   18   25 o  198.845   1.7332  396.046   6.8876  401.553   9.6003  390.204   9.8872  200.275   2.3968  197.415   2.5042 2.860474 3.466308 
1 1 1    7   18   26 o   79.441   1.8265   63.355   2.8478   62.346   4.4629   64.047   3.6986   78.896   2.8283   79.987   2.3120 -1.090446 3.653068 
1 1 1    7   18   27 o  187.999   1.5605  352.935   5.7641  358.338   9.0735  349.279   7.4636  189.186   2.3980  186.813   1.9976 2.372437 3.121066 
1 1 1    7   18   28 o  105.355   1.6422  111.139   3.4565  111.154   4.7783  111.122   5.0060  105.365   2.2675  105.344   2.3760 0.2114105E-01 3.284369 
1 1 1    7   18   29 o   24.241   4.7856   6.0014   2.5580   3.0988   3.6456   8.8164   3.5901   19.503   7.1460   28.979   6.3672 -9.476738 9.571141 
1 1 1    7   18   30 o   73.890   2.0886   54.682   3.0842   55.925   4.4665   53.549   4.2640   74.689   2.9900   73.090   2.9170 1.599602 4.177205 
1 1 1    7   18   31 o  121.968   1.6132  149.154   3.9268  146.665   5.7170  151.377   5.4029  120.997   2.3625  122.940   2.1974 -1.943085 3.226406 
1 1 1    7   18   32 o   36.797   5.0529   15.614   3.2484   10.540   5.9539   17.764   3.8761   31.601   8.9903   41.993   4.6152 -10.39136 10.10570 
1 1 1    7   18   33 o   57.525   2.8103   33.427   3.2024   31.967   4.8149   34.586   4.2884   56.369   4.2708   58.680   3.6541 -2.310642 5.620695 
1 1 1    7   18   34 o   89.146   2.6944   79.439   4.6389   77.952   5.8204   82.027   7.6809   88.080   3.3040   90.211   4.2572 -2.130676 5.388894 
1 1 1    7   18   35 o   78.006   2.2131   61.023   3.4498   63.900   5.0030   58.416   4.7634   79.755   3.1364   76.258   3.1232 3.497795 4.426271 
1 1 1    7   18   36 o   81.450   2.2661   66.195   3.6776   59.626   4.9703   74.141   5.4668   77.016   3.2268   85.885   3.1826 -8.869705 4.532249 
1 1 1    7   18   37 o   66.133   2.7584   45.221   3.5481   38.004   5.4098   50.670   4.7003   61.306   4.4121   70.960   3.3119 -9.653881 5.516809 
1 1 1    7   18   38 f   58.621   3.0038   34.353   3.4859   38.034   5.4157   31.750   4.5550   61.233   4.4222   56.008   4.0664 5.225758 6.007575 
1 1 1    7   18   39 o   37.458   4.1107   14.409   3.0625   14.887   4.6085   14.030   4.0982   37.963   6.0698   36.952   5.5453 1.011154 8.221435 
1 1 1    7   18   40 o   36.113   4.1761   13.491   3.0123   14.051   4.3992   12.997   4.1333   36.801   5.9769   35.424   5.8339 1.376801 8.352161 
1 1 1    7   18   41 o   29.822   5.8886   9.9109   3.6179   10.917   5.5328   9.1591   4.7819   31.033   8.6147   28.611   8.0306 2.422302 11.77727 
1 1 1    7   18   42 o   16.549   5.0298   0.2382   2.9763   0.5534   4.5296  -0.0014   3.9483   17.322   7.3932   15.776   6.8217 1.545229 10.05951 
1 1 1    7   18   43 o   39.916   6.4257   19.418   4.7212   21.006   5.5696   15.366   8.8992   44.483   6.2604   35.349   11.223 9.134232 12.85139 
1 1 1    7   18   44 o   36.432   5.3342   15.297   3.7949   17.460   5.1087   12.635   5.6683   40.215   6.3518   32.648   8.5715 7.566341 10.66848 
1 1 1    7   18   45 o   25.423   6.3158   7.4794   3.9880   7.5892   5.5281   7.3602   5.7588   25.535   8.8531   25.311   9.0100 0.2245235 12.63157 
1 1 1    7   18   46 o   26.009   6.4906   8.1739   4.2184   8.7471   6.0026   7.6146   5.9296   26.679   9.2276   25.338   9.1303 1.340609 12.98114 
1 1 1    7   18   47 f   17.775   5.5766  -1.2409   4.0430  -5.1665   5.2928   4.2585   6.2644   13.997   6.6982   21.554   8.9178 -7.556520 11.15315 
1 1 1    7   18   48 o   23.150   6.1626   6.3995   3.8417   6.5521   4.9089   6.1583   6.1710   23.212   8.3130   23.089   9.0996 0.1232224 12.32514 
1 1 1    7   18   49 o   19.497   6.4525  -4.9038   6.3723   5.0262   9.7282 -12.3666   8.4335   23.584   10.434   15.410   7.5937 8.173892 12.90493 
1 1 1    7   19    0 o  148.369   1.7983  220.389   5.3313  218.499   7.6052  222.215   7.4757  147.741   2.5756  148.997   2.5103 0.000000 0.000000 
1 1 1    7   19    1 o  174.494   1.4504  303.060   4.9427  311.240   7.9427  297.890   6.3142  176.404   2.2513  172.585   1.8293 3.819412 2.900787 
1 1 1    7   19    2 o  414.059   2.1421  1714.51   17.736  1691.77   24.772  1738.41   25.403  411.245   3.0118  416.874   3.0469 -5.628540 4.284249 
1 1 1    7   19    3 o  129.669   1.4712  165.149   3.6820  157.265   4.5866  179.437   6.1748  125.398   1.8288  133.941   2.3050 -8.543556 2.942409 
1 1 1    7   19    4 o  198.946   1.3353  395.706   5.3120  387.290   7.4315  404.498   7.5957  196.784   1.8882  201.108   1.8885 -4.324127 2.670535 
1 1 1    7   19    5 o  498.424   2.7087  2484.40   26.737  2476.37   35.392  2495.08   40.808  497.506   3.5569  499.342   4.0861 -1.835602 5.417403 
1 1 1    7   19    6 o  599.789   3.6393  3625.96   41.650  3518.99   69.834  3685.01   51.888  592.771   5.8904  606.806   4.2755 -14.03461 7.278557 
1 1 1    7   19    7 o  376.543   3.3618  1445.26   22.270  1364.64   42.847  1475.10   26.067  369.119   5.8040  383.967   3.3944 -14.84863 6.723691 
1 1 1    7   19    8 o  401.435   2.7550  1616.11   21.780  1593.24   33.771  1632.40   28.499  398.970   4.2323  403.899   3.5280 -4.929443 5.509908 
1 1 1    7   19    9 o  210.279   2.0012  440.451   8.3508  457.253   12.724  427.739   11.068  213.781   2.9760  206.777   2.6763 7.004623 4.002402 
1 1 1    7   19   10 o  537.970   3.3430  2911.73   34.244  2852.76   57.818  2943.59   42.501  533.642   5.4173  542.299   3.9186 -8.656921 6.685967 
1 1 1    7   19   11 o  131.472   1.9042  173.570   4.7787  170.765   8.0351  175.105   5.9441  130.638   3.0753  132.306   2.2464 -1.668045 3.808383 
1 1 1    7   19   12 o  335.338   2.9184  1121.59   15.992  1133.05   34.835  1118.53   18.000  336.312   5.1790  334.364   2.6917 1.947693 5.836735 
1 1 1    7   19   13 o  288.966   2.2112  837.705   12.600  822.534   19.430  848.715   16.552  286.686   3.3887  291.247   2.8416 -4.560699 4.422451 
1 1 1    7   19   14 o  201.559   1.9392  408.129   7.6786  397.466   11.964  415.599   10.013  199.300   3.0015  203.818   2.4564 -4.517578 3.878485 
1 1 1    7   19   15 o  228.365   2.0044  522.276   8.9789  519.609   14.133  524.080   11.627  227.861   3.1012  228.869   2.5401 -1.007355 4.008705 
1 1 1    7   19   16 o  117.951   2.2551  137.064   5.0419  146.046   8.7687  132.628   6.1624  120.775   3.6302  115.126   2.6764 5.649498 4.510123 
1 1 1    7   19   17 o  219.512   1.8163  482.266   7.9719  477.972   11.368  486.420   11.182  218.549   2.6009  220.475   2.5359 -1.926865 3.632530 
1 1 1    7   19   18 f  180.508   1.7565  325.154   6.3289  339.929   9.3108  312.464   8.6289  184.307   2.5259  176.709   2.4415 7.598251 3.513014 
1 1 1    7   19   19 o  197.520   1.9558  390.207   7.5593  391.803   12.015  389.161   9.7255  197.836   3.0365  197.203   2.4659 0.6328430 3.911610 
1 1 1    7   19   20 o  212.306   1.7976  450.255   7.6185  464.531   11.185  437.901   10.405  215.435   2.5960  209.176   2.4871 6.258728 3.595165 
1 1 1    7   19   21 o   67.525   1.6351   45.922   2.1901   42.945   3.2488   48.402   2.9651   65.502   2.4799   69.548   2.1317 -4.045837 3.270205 
1 1 1    7   19   22 o  102.256   1.3816  104.604   2.8190  104.950   4.1334  104.303   3.8545  102.412   2.0180  102.100   1.8876 0.3121262 2.763233 
1 1 1    7   19   23 o  105.977   1.8164  110.796   3.5866  116.917   6.4392  108.042   4.3185  108.049   2.9798  103.906   2.0781 4.142448 3.632817 
1 1 1    7   19   24 o   91.446   1.5288   83.500   2.7843   85.789   4.1558   81.635   3.7505   92.578   2.2445   90.315   2.0764 2.262825 3.057610 
1 1 1    7   19   25 o   71.224   1.9511   50.737   2.7542   51.321   4.1968   50.296   3.6503   71.577   2.9317   70.872   2.5753 0.7043457 3.902153 
1 1 1    7   19   26 o   99.328   1.6360   97.929   3.1819  102.785   5.0977   94.830   4.0728  101.318   2.5157   97.337   2.0921 3.980400 3.271930 
1 1 1    7   19   27 o   88.832   1.7302   78.679   3.0315   81.033   4.7252   77.032   3.9521   89.947   2.6266   87.717   2.2527 2.230537 3.460340 
1 1 1    7   19   28 o   53.929   2.4968   29.064   2.6875   31.602   3.9349   26.845   3.6795   56.128   3.5053   51.729   3.5565 4.398998 4.993534 
1 1 1    7   19   29 o   65.605   2.1386   43.179   2.7915   42.809   4.1549   43.484   3.7689   65.340   3.1795   65.869   2.8609 -0.5298004 4.277128 
1 1 1    7   19   30 o  127.882   1.6695  164.041   4.2603  167.541   5.8686  160.141   6.1945  129.335   2.2688  126.430   2.4498 2.905212 3.338965 
1 1 1    7   19   31 o  171.553   1.5135  295.002   5.1859  289.778   7.4926  299.807   7.1850  170.086   2.2026  173.020   2.0764 -2.934448 3.027006 
1 1 1    7   19   32 o  114.264   2.0174  130.910   4.3078  130.878   7.5906  130.926   5.2319  114.201   3.3233  114.327   2.2881 -0.1265717 4.034871 
1 1 1    7   19   33 o  172.512   1.6589  298.574   5.6563  296.430   8.6751  300.159   7.4600  171.942   2.5227  173.082   2.1550 -1.140640 3.317862 
1 1 1    7   19   34 o   22.957   5.7544   4.7264   3.3158   5.3799   4.8126   4.1359   4.5750   23.903   8.2629   22.012   8.0111 1.890638 11.50887 
1 1 1    7   19   35 o   22.542   5.5597   3.2607   3.2343   0.1702   4.0731   8.5355   5.3213   16.556   7.0367   28.528   8.6097 -11.97247 11.11942 
1 1 1    7   19   36 o   88.907   2.3089   80.579   4.0491   69.406   5.9433   90.256   5.5313   83.026   3.5792   94.787   2.9177 -11.76148 4.617777 
1 1 1    7   19   37 o   68.479   2.4770   47.273   3.3860   47.142   4.9386   47.389   4.6514   68.373   3.6115   68.586   3.3910 -0.2131577 4.953932 
1 1 1    7   19   38 o   72.091   2.3437   52.724   3.3610   47.698   4.8330   57.431   4.6772   68.705   3.5173   75.477   3.0984 -6.771828 4.687374 
1 1 1    7   19   39 o   23.611   5.2864   5.4552   2.9479   8.5547   4.3244   2.7643   4.0293   28.004   7.5488   19.218   7.4028 8.786102 10.57289 
1 1 1    7   19   40 f   18.382   5.1642   1.8945   2.8949   3.5834   4.1802   0.3380   4.0130   20.406   7.6225   16.357   6.9695 4.049015 10.32842 
1 1 1    7   19   41 o   25.126   5.3285   6.8467   2.9187   8.4587   4.2635   5.4249   4.0041   27.542   7.5275   22.710   7.5439 4.832262 10.65709 
1 1 1    7   19   42 o   26.154   5.3004   7.2333   3.3586   1.6439   4.7833   12.669   4.7169   18.670   7.7627   33.638   7.2193 -14.96856 10.60084 
1 1 1    7   19   43 o   55.339   3.9284   32.310   4.3343   33.774   6.0002   30.713   6.2679   56.784   5.2833   53.893   5.8151 2.891258 7.856771 
1 1 1    7   19   44 o   22.614   8.8838   4.7774   5.8643   4.7774   5.8643  ?   ?    22.614   8.8838  ?   ?       ?      ? 
1 1 1    7   19   45 o   52.092   5.7358   0.0000   0.0000  ?   ?    29.256   5.9759  ?   ?    52.092   5.7358      ?      ? 
1 1 1    7   19   46 o   59.556   3.9530   38.968   4.5152   26.659   6.2472   52.431   6.5334   48.848   6.3945   70.265   4.6492 -21.41672 7.906011 
1 1 1    7   19   47 o   26.650   6.4588   9.1745   4.2947   6.2015   6.0979   12.101   6.0497   23.179   9.0699   30.121   9.1980 -6.941458 12.91770 
1 1 1    7   19   48 o   34.063   6.8608   17.804   5.3320   10.160   9.7268   21.088   6.3752   26.947   11.129   41.179   8.0272 -14.23237 13.72152 
1 1 1    7   19   49 o   15.023   7.3939 -10.3291   7.6981 -10.3291   7.6981  ?   ?    15.023   7.3939  ?   ?       ?      ? 
1 1 1    7   20    0 o   89.041   2.1309   79.524   3.7839   76.990   5.2827   82.194   5.4226   87.579   3.0239   90.503   3.0031 0.000000 0.000000 
1 1 1    7   20    1 o   44.589   3.0074   20.185   2.5607   18.899   4.2438   20.922   3.2112   43.450   4.8835   45.728   3.5113 -2.277611 6.014771 
1 1 1    7   20    2 o  299.400   1.6753  895.973   10.027  876.977   13.911  916.511   14.465  296.100   2.3491  302.700   2.3893 -6.599243 3.350661 
1 1 1    7   20    3 o  399.823   2.5684  1595.06   19.261  1586.62   23.439  1612.61   33.801  398.242   2.9428  401.404   4.2103 -3.161713 5.136808 
1 1 1    7   20    4 f   77.501   1.7311   60.159   2.6702   59.266   3.9614   60.903   3.6148   76.971   2.5733   78.030   2.3163 -1.058411 3.462215 
1 1 1    7   20    5 o  561.019   3.0232  3146.06   33.540  3121.47   44.158  3179.58   51.564  558.471   3.9535  563.567   4.5747 -5.095825 6.046364 
1 1 1    7   20    6 o  352.800   2.2926  1253.10   15.451  1219.15   25.861  1271.94   19.267  349.029   3.7047  356.571   2.7018 -7.541199 4.585253 
1 1 1    7   20    7 o  396.986   2.6048  1575.15   19.588  1583.71   33.656  1570.76   24.087  397.750   4.2308  396.221   3.0396 1.529663 5.209516 
1 1 1    7   20    8 o  450.871   2.8858  2022.98   24.477  2069.95   42.830  2000.19   29.827  454.659   4.7101  447.083   3.3358 7.575470 5.771665 
1 1 1    7   20    9 o  203.590   1.9922  414.508   8.0718  416.576   12.041  412.821   10.878  204.046   2.9505  203.134   2.6776 0.9118195 3.984335 
1 1 1    7   20   10 o  283.047   2.5702  803.045   12.200  799.648   25.543  804.049   13.887  282.592   4.5194  283.502   2.4491 -0.9102783 5.140324 
1 1 1    7   20   11 o  431.436   3.5250  1870.04   24.931  1854.81   53.816  1874.20   28.132  430.105   6.2561  432.766   3.2503 -2.660461 7.050082 
1 1 1    7   20   12 o   86.089   2.4682   72.309   4.1368   82.149   6.8324   66.613   5.1979   90.591   3.7710   81.588   3.1854 9.003044 4.936345 
1 1 1    7   20   13 o  309.432   2.3103  959.510   14.048  951.479   21.973  965.063   18.269  308.311   3.5634  310.552   2.9414 -2.240845 4.620622 
1 1 1    7   20   14 o  168.601   1.8011  285.488   5.7684  280.985   9.8012  287.875   7.1349  167.565   2.9246  169.637   2.1030 -2.071884 3.602204 
1 1 1    7   20   15 o  109.951   2.0756  120.811   4.3244  121.567   7.4269  120.423   5.3191  110.196   3.3698  109.706   2.4242 0.4903564 4.151240 
1 1 1    7   20   16 o   60.747   4.0472   35.746   3.8679   39.137   9.0328   34.985   4.2801   62.386   7.2394   59.107   3.6206 3.278938 8.094349 
1 1 1    7   20   17 o  139.085   1.7733  193.461   4.9303  197.154   7.1109  190.043   6.8418  140.362   2.5331  137.809   2.4823 2.552704 3.546607 
1 1 1    7   20   18 f  217.781   2.2311  472.872   9.6667  456.875   12.931  493.134   14.554  213.633   3.0265  221.928   3.2790 -8.295074 4.462196 
1 1 1    7   20   19 o  139.492   1.9455  194.296   5.3528  197.624   8.3207  191.947   6.9915  140.497   2.9612  138.486   2.5243 2.010849 3.891058 
1 1 1    7   20   20 o  157.551   1.7677  248.566   5.5659  245.402   8.0009  251.534   7.7478  156.576   2.5550  158.527   2.4437 -1.950775 3.535463 
1 1 1    7   20   21 o  148.776   1.7770  221.347   5.2805  225.594   7.6964  217.570   7.2583  150.120   2.5634  147.432   2.4616 2.687820 3.553924 
1 1 1    7   20   22 o  138.619   1.7073  187.430   4.3019  180.957   5.0702  204.069   8.1286  134.481   1.8851  142.757   2.8470 -8.276459 3.414521 
1 1 1    7   20   23 o  215.811   1.4493  465.384   6.2452  478.162   9.1455  454.220   8.5488  218.579   2.0920  213.043   2.0064 5.535294 2.898640 
1 1 1    7   20   24 o   92.997   1.9804   88.388   3.4178   81.785   5.9775   91.595   4.1660   90.335   3.3085   95.660   2.1775 -5.324364 3.960779 
1 1 1    7   20   25 o  160.202   1.6373  254.543   4.9545  264.120   8.6269  249.829   6.0522  162.402   2.6560  158.001   1.9152 4.400742 3.274546 
1 1 1    7   20   26 f   53.276   2.3030   28.346   2.4483   31.136   3.5762   25.885   3.3589   55.736   3.2082   50.815   3.3050 4.920757 4.605984 
1 1 1    7   20   27 f  117.079   1.5749  137.315   3.6838  138.890   5.1095  135.611   5.3158  117.782   2.1691  116.376   2.2839 1.405922 3.149758 
1 1 1    7   20   28 o  152.988   1.4703  234.326   4.4945  234.176   6.4959  234.463   6.2251  152.937   2.1237  153.038   2.0338 -0.1013794 2.940538 
1 1 1    7   20   29 o   58.282   2.4655   33.805   2.8610   38.422   4.2621   30.019   3.8600   61.876   3.4440   54.688   3.5291 7.188454 4.931090 
1 1 1    7   20   30 o   75.772   2.3631   57.431   3.5518   56.138   4.7063   59.142   5.4135   74.801   3.1459   76.743   3.5271 -1.941948 4.726161 
1 1 1    7   20   31 o  149.600   1.5425  224.112   4.6100  225.103   6.6860  223.214   6.3650  149.910   2.2300  149.291   2.1317 0.6198578 3.084992 
1 1 1    7   20   32 o   57.673   2.6199   33.252   3.0080   38.089   4.4177   29.072   4.1073   61.571   3.5875   53.774   3.8190 7.796925 5.239717 
1 1 1    7   20   33 o  139.523   2.7867  202.414   6.2042  185.269   13.584  206.933   6.9741  135.377   5.0170  143.668   2.4272 -8.291428 5.573313 
1 1 1    7   20   34 o   16.709   4.9135  -0.3227   2.9402  -3.8838   4.2464   2.9570   4.0751   13.618   6.3549   19.799   7.4956 -6.180790 9.826942 
1 1 1    7   20   35 o  104.232   2.0955  109.454   4.3484   97.399   6.1471  121.529   6.1520   98.445   3.1221  110.020   2.7959 -11.57468 4.190958 
1 1 1    7   20   36 o   23.218   4.9948   4.6208   2.9818   9.7997   4.2413  -0.4412   4.1931   30.272   7.1171   16.163   7.0099 14.10963 9.989542 
1 1 1    7   20   37 o   38.521   4.1262   15.322   3.0404   19.806   4.5049   11.571   4.1204   44.070   5.1111   32.973   6.4791 11.09754 8.252378 
1 1 1    7   20   38 o   73.071   2.3190   53.988   3.3835   50.905   4.8131   56.999   4.7573   70.982   3.3904   75.160   3.1648 -4.177605 4.637951 
1 1 1    7   20   39 o   74.929   2.2626   56.734   3.3870   57.080   4.9117   56.421   4.6769   75.129   3.2688   74.728   3.1293 0.4005585 4.525202 
1 1 1    7   20   40 o   31.004   4.7115   10.641   2.9075   7.1317   4.1983   13.876   4.0304   25.486   7.6385   36.523   5.5177 -11.03719 9.422946 
1 1 1    7   20   41 o   20.009   5.1328  -2.3880   3.3096   9.8761   5.6145  -8.9187   4.0971   29.451   8.8347   10.567   5.2279 18.88356 10.26563 
1 1 1    7   20   42 o   20.366   5.7229   2.8290   3.6591  -1.6855   6.3097   5.1166   4.4915   18.276   8.2239   22.455   7.9607 -4.178694 11.44577 
1 1 1    7   20   43 o   34.778   5.7077   13.943   3.8706   13.050   5.1315   15.122   5.8954   33.632   7.7779   35.925   8.3555 -2.292866 11.41538 
1 1 1    7   20   44 o   19.859   6.1965   0.7826   4.6308   2.2314   5.4754  -2.8568   8.6783   19.687   8.2528   20.030   9.2454 -0.3427734 12.39294 
1 1 1    7   20   45 o   21.330   6.0692   3.1534   4.3767  -2.6869   6.8042   7.2751   5.7162   17.719   8.1816   24.940   8.9667 -7.221081 12.13836 
1 1 1    7   20   46 o   15.808   5.4807  -8.1339   4.7994  -6.2384   9.4349  -8.7956   5.5745   18.681   8.9406   12.934   6.3418 5.747496 10.96140 
1 1 1    7   20   47 o   24.361   7.0316   6.6397   5.0309   8.5270   9.4166   5.8858   5.9515   25.973   10.851   22.749   8.9456 3.223730 14.06322 
1 1 1    7   20   48 o   21.735   7.0194   1.3669   6.8154  -1.0233   9.4070   4.0077   9.8878   20.364   9.4857   23.106   10.349 -2.741837 14.03887 
1 1 1    7   20   49 o   19.385   9.1677  -1.0385   9.4940  -1.0385   9.4940  ?   ?    19.385   9.1677  ?   ?       ?      ? 
1 1 1    7   21    0 o  308.224   2.8393  954.180   16.897  963.618   21.349  938.354   27.645  310.312   3.4409  306.136   4.5173 0.000000 0.000000 
1 1 1    7   21    1 o  177.745   1.6023  315.940   5.6950  320.205   8.1528  311.876   7.9585  178.916   2.2784  176.574   2.2536 2.341690 3.204636 
1 1 1    7   21    2 o  448.770   2.4730  2013.27   21.965  2000.84   29.001  2029.99   33.639  447.170   3.2427  450.370   3.7346 -3.200684 4.945905 
1 1 1    7   21    3 o  270.331   1.9492  726.167   9.7940  717.871   11.804  744.492   17.545  267.892   2.2032  272.770   3.2161 -4.877472 3.898356 
1 1 1    7   21    4 o  372.146   1.9742  1385.58   14.694  1386.16   20.773  1385.01   20.788  372.224   2.7904  372.069   2.7935 0.1551514 3.948411 
1 1 1    7   21    5 o   46.043   2.2774   21.198   2.0835   24.606   3.0119   18.072   2.8852   49.590   3.0368   42.496   3.3948 7.094376 4.554815 
1 1 1    7   21    6 o  390.635   2.9013   0.0000   0.0000  ?   ?   1526.77   22.667  ?   ?   390.635   2.9013      ?      ? 
1 1 1    7   21    7 o  480.501   3.0411  2305.64   27.587  2329.58   47.783  2293.66   33.787  482.274   4.9539  478.729   3.5288 3.545380 6.082274 
1 1 1    7   21    8 o  373.322   3.2530  1401.41   21.912  1382.24   40.943  1409.11   25.939  371.410   5.5118  375.233   3.4564 -3.821930 6.505904 
1 1 1    7   21    9 o  327.480   2.9648  1050.00   16.746  1120.71   34.232  1027.75   19.200  334.472   5.1173  320.487   2.9954 13.98431 5.929556 
1 1 1    7   21   10 o  110.054   2.0873  121.603   4.5062  119.045   7.0624  123.360   5.8523  109.067   3.2377  111.040   2.6352 -1.973419 4.174555 
1 1 1    7   21   11 o   24.743   5.8451   5.4750   3.4255   7.7602   5.2090   3.7337   4.5471   27.789   8.5450   21.697   7.9778 6.091822 11.69028 
1 1 1    7   21   12 o   68.773   2.8591   46.520   3.8426   51.203   6.2475   43.670   4.8733   71.500   4.3689   66.046   3.6893 5.453491 5.718257 
1 1 1    7   21   13 o   51.610   3.5836   27.972   3.3437   23.608   5.9596   29.977   4.0395   48.503   6.1435   54.716   3.6913 -6.213036 7.167157 
1 1 1    7   21   14 o  143.366   1.8532  205.705   5.0105  205.620   8.6743  205.747   6.1381  143.327   3.0260  143.405   2.1401 -0.7812500E-01 3.706345 
1 1 1    7   21   15 o  297.435   2.1505  896.457   12.308  844.210   20.082  927.888   15.576  290.365   3.4581  304.505   2.5576 -14.13965 4.301077 
1 1 1    7   21   16 o  250.610   1.9957  624.756   9.4059  639.890   16.471  617.433   11.458  252.811   3.2577  248.408   2.3063 4.402649 3.991378 
1 1 1    7   21   17 o  284.843   2.2264  807.900   12.383  832.417   19.921  792.460   15.809  288.312   3.4547  281.375   2.8092 6.937073 4.452703 
1 1 1    7   21   18 o  243.694   2.3044  594.864   11.228  607.939   15.842  581.666   15.917  246.390   3.2149  240.998   3.3023 5.392227 4.608736 
1 1 1    7   21   19 o  300.652   2.0770  905.146   12.487  902.443   17.808  907.761   17.513  300.206   2.9660  301.097   2.9083 -0.8909607 4.153926 
1 1 1    7   21   20 o  140.048   1.7713  196.255   4.9553  197.771   7.1989  194.890   6.8313  140.558   2.5608  139.537   2.4479 1.021179 3.542564 
1 1 1    7   21   21 o  165.121   1.9197  272.913   6.3073  272.294   8.4965  273.672   9.4135  164.923   2.5759  165.319   2.8471 -0.3968506 3.839407 
1 1 1    7   21   22 o  104.734   2.0370  109.912   4.2621  108.797   6.1590  110.937   5.9041  104.219   2.9548  105.248   2.8048 -1.028854 4.074079 
1 1 1    7   21   23 o   98.934   1.7627   96.932   3.2979   94.796   4.0300  101.260   5.7380   97.321   2.0704  100.546   2.8534 -3.224281 3.525440 
1 1 1    7   21   24 o  140.284   1.4542  195.913   4.0249  203.190   6.2771  190.834   5.2449  142.475   2.2029  138.092   1.8991 4.382584 2.908468 
1 1 1    7   21   25 o   74.271   2.2705   53.713   3.0644   59.049   5.8045   51.651   3.6082   76.723   3.7828   71.819   2.5120 4.904221 4.540903 
1 1 1    7   21   26 o   48.475   2.4769   23.604   2.3976   22.761   3.4485   24.392   3.3357   47.632   3.6199   49.319   3.3818 -1.686661 4.953842 
1 1 1    7   21   27 o   38.647   4.2824   15.872   2.9204   16.749   3.5278   13.962   5.2058   40.826   4.3205   36.469   7.3952 4.357220 8.564824 
1 1 1    7   21   28 f  147.961   1.4673  219.241   4.3398  217.791   6.2312  220.607   6.0476  147.482   2.1125  148.440   2.0371 -0.9572296 2.934688 
1 1 1    7   21   29 o   80.778   1.9832   65.241   3.1918   63.492   4.3063   67.374   4.7548   79.587   2.7054   81.969   2.9004 -2.382782 3.966302 
1 1 1    7   21   30 o  130.761   1.5498  170.965   4.0484  177.502   5.8991  165.146   5.5660  133.117   2.2158  128.405   2.1674 4.711777 3.099539 
1 1 1    7   21   31 o   57.552   2.7182   33.438   3.0940   32.175   4.6906   34.410   4.1165   56.563   4.1464   58.541   3.5159 -1.978039 5.436370 
1 1 1    7   21   32 o  107.172   1.9131  115.344   4.0924  113.211   5.9468  117.263   5.6405  106.218   2.7993  108.127   2.6083 -1.908684 3.826155 
1 1 1    7   21   33 o   28.541   5.2714   8.4213   3.0347   10.559   4.6872   6.8781   3.9820   31.475   7.5348   25.606   7.3742 5.868307 10.54286 
1 1 1    7   21   34 o   26.678   5.9519   7.6296   3.5575   3.7627   6.6852   9.1571   4.2018   24.046   9.4730   29.309   7.2084 -5.262934 11.90376 
1 1 1    7   21   35 o   39.991   3.9068   16.283   3.1183   15.102   4.4106   17.464   4.4094   38.514   5.7260   41.468   5.3166 -2.954296 7.813674 
1 1 1    7   21   36 o   84.775   2.2949   71.716   3.7857   69.600   4.7936   75.222   6.1712   83.192   2.8810   86.357   3.5730 -3.164818 4.589883 
1 1 1    7   21   37 o   23.843   5.3604   5.9278   2.8867   5.2507   4.1968   6.5358   3.9769   22.902   7.7232   24.784   7.4357 -1.881563 10.72088 
1 1 1    7   21   38 o   70.660   2.3408   50.469   3.3077   50.275   4.7028   50.658   4.6531   70.520   3.3344   70.799   3.2861 -0.2791672 4.681516 
1 1 1    7   21   39 o   16.219   4.9540  -1.4183   3.0834  -4.4582   4.1174   2.4633   4.6527   12.804   6.0468   19.635   7.8489 -6.830771 9.908042 
1 1 1    7   21   40 o   25.124   5.5480   6.6225   3.2594   3.6224   4.5427   9.8058   4.6793   20.694   7.8906   29.553   7.8014 -8.859018 11.09608 
1 1 1    7   21   41 o   20.648   5.6450   2.4556   3.4846  -0.6876   4.5845   6.7560   5.3624   16.235   7.1755   25.060   8.7164 -8.824562 11.29002 
1 1 1    7   21   42 o   19.004   5.3451  -0.1090   3.3559  -4.4344   4.2858   6.7464   5.3956   13.018   6.1580   24.989   8.7384 -11.97136 10.69020 
1 1 1    7   21   43 o   18.855   8.0755   0.0000   0.0000  ?   ?    1.2487   5.4370  ?   ?    18.855   8.0755      ?      ? 
1 1 1    7   21   44 o   36.840   8.3332   16.249   5.9970   16.249   5.9970  ?   ?    36.840   8.3332  ?   ?       ?      ? 
1 1 1    7   21   45 o   35.994   8.1461   19.137   6.7538   16.317   10.249   21.301   8.9793   33.029   11.993   38.959   11.027 -5.929871 16.29218 
1 1 1    7   21   46 o   20.047   6.4257   0.2626   5.0228   3.4297   9.4633  -0.9796   5.9264   22.903   10.195   17.192   7.8243 5.710739 12.85143 
1 1 1    7   21   47 o   28.453   7.9264   11.921   6.6934   9.2594   9.3561   14.711   9.5797   26.314   10.894   30.591   11.517 -4.277424 15.85279 
1 1 1    7   21   48 o   27.758   7.6046   9.4420   7.0210   20.868   9.9459  -1.9076   9.9125   35.342   11.889   20.174   9.4846 15.16809 15.20913 
1 1 1    7   22    0 o  299.120   2.7759  897.730   16.104  904.386   20.470  886.922   26.085  300.616   3.4057  297.623   4.3844 0.000000 0.000000 
1 1 1    7   22    1 o  291.983   1.7614  852.099   10.208  859.163   15.447  846.623   13.600  293.049   2.6356  290.916   2.3374 2.132477 3.522768 
1 1 1    7   22    2 o  157.337   1.6316  247.166   4.7532  248.875   8.5375  246.399   5.7220  157.720   2.7065  156.954   1.8228 0.7662048 3.263131 
1 1 1    7   22    3 o   55.793   2.1108   31.100   2.3519   31.967   3.4371   30.336   3.2253   56.523   3.0405   55.063   2.9288 1.460129 4.221612 
1 1 1    7   22    4 o  415.246   2.3200  1722.40   19.065  1746.76   29.250  1704.41   25.139  417.773   3.5007  412.719   3.0455 5.054596 4.640080 
1 1 1    7   22    5 o  334.405   1.9473  1118.61   12.921  1120.70   19.547  1116.98   17.220  334.673   2.9203  334.138   2.5767 0.5348511 3.894550 
1 1 1    7   22    6 o  211.345   1.5575  448.745   6.4504  436.934   10.127  456.807   8.3673  208.988   2.4229  213.702   1.9577 -4.714783 3.114976 
1 1 1    7   22    7 o  152.469   2.1592  237.075   6.0867  220.741   10.738  244.807   7.3882  148.505   3.6154  156.432   2.3615 -7.927002 4.318313 
1 1 1    7   22    8 o  230.532   2.2529  532.584   10.367  545.571   14.322  518.293   15.024  233.494   3.0669  227.570   3.3011 5.924438 4.505852 
1 1 1    7   22    9 o  306.451   2.2902  937.438   13.760  952.125   21.804  927.716   17.739  308.417   3.5348  304.485   2.9130 3.931946 4.580419 
1 1 1    7   22   10 o  175.467   1.7841  307.057   6.0322  311.740   10.007  304.384   7.5602  176.502   2.8347  174.432   2.1671 2.070404 3.568178 
1 1 1    7   22   11 o  498.163   3.1492  2477.41   29.539  2512.33   51.479  2460.26   36.067  500.619   5.1415  495.707   3.6379 4.912323 6.298413 
1 1 1    7   22   12 o   86.084   2.3171   72.742   3.7913   78.760   6.5787   69.750   4.6392   88.685   3.7090   83.484   2.7785 5.201530 4.634290 
1 1 1    7   22   13 o  148.016   1.8026  217.034   5.0497  226.013   8.7652  212.573   6.1780  150.269   2.9165  145.764   2.1192 4.504929 3.605124 
1 1 1    7   22   14 o  201.702   1.8552  405.627   7.0882  411.862   12.209  402.457   8.7056  202.843   3.0095  200.561   2.1703 2.281235 3.710459 
1 1 1    7   22   15 o   67.413   3.5306   43.545   3.7821   48.969   8.7726   42.306   4.1917   69.821   6.2822   65.005   3.2241 4.816010 7.061236 
1 1 1    7   22   16 o  146.136   1.9345  213.921   5.5646  212.832   8.6640  214.685   7.2598  145.807   2.9710  146.465   2.4784 -0.6578674 3.869019 
1 1 1    7   22   17 o   48.790   4.2109   24.478   3.9786   31.189   5.5954   17.614   5.6583   55.747   5.0186   41.832   6.7631 13.91429 8.421708 
1 1 1    7   22   18 o  251.921   1.9960  635.901   9.5418  633.897   16.300  636.946   11.769  251.570   3.2396  252.272   2.3326 -0.7024536 3.992030 
1 1 1    7   22   19 o  248.289   2.2626  617.422   11.233  619.740   16.073  615.210   15.705  248.740   3.2308  247.837   3.1685 0.9029388 4.525182 
1 1 1    7   22   20 f  232.126   2.2409  539.367   10.378  544.916   15.256  534.587   14.159  233.224   3.2707  231.029   3.0643 2.195526 4.481898 
1 1 1    7   22   21 o  199.394   1.7988  397.910   7.1615  400.818   10.449  395.333   9.8351  200.074   2.6112  198.714   2.4747 1.360474 3.597553 
1 1 1    7   22   22 o  135.095   1.8592  182.593   5.0191  186.684   7.2774  178.882   6.9313  136.535   2.6650  133.656   2.5930 2.878128 3.718314 
1 1 1    7   22   23 o  158.380   2.0593  249.861   6.2723  256.367   10.478  246.229   7.8302  159.942   3.2757  156.818   2.4966 3.123764 4.118604 
1 1 1    7   22   24 o  214.698   1.7394  462.103   7.4563  472.497   10.319  450.746   10.786  217.237   2.3750  212.158   2.5421 5.078186 3.478880 
1 1 1    7   22   25 o  217.367   1.4933  472.508   6.4844  482.637   9.4401  463.458   8.9224  219.566   2.1497  215.168   2.0734 4.398193 2.986643 
1 1 1    7   22   26 o  195.440   1.5755  382.021   6.1195  378.631   8.1882  386.310   9.2101  194.473   2.1052  196.408   2.3446 -1.935089 3.151094 
1 1 1    7   22   27 o  121.104   1.4845  146.999   3.5910  143.028   5.1658  150.712   4.9955  119.515   2.1611  122.693   2.0358 -3.177414 2.968977 
1 1 1    7   22   28 o   49.715   3.3168   25.912   3.0658   28.052   3.7977   21.909   5.1946   52.855   3.5926   46.576   5.5765 6.278839 6.633548 
1 1 1    7   22   29 o  105.594   1.7462  111.616   3.6677  110.589   4.9252  112.894   5.4953  105.060   2.3440  106.128   2.5890 -1.067230 3.492474 
1 1 1    7   22   30 o   22.693   5.0945   5.0232   2.6695   6.7900   3.7901   3.2837   3.7606   25.488   7.1480   19.898   7.2611 5.590034 10.18905 
1 1 1    7   22   31 o   18.860   5.2470   2.1714   2.8913   2.3914   3.8486   1.8863   4.3809   18.735   7.2311   18.985   7.6049 -0.2498493 10.49399 
1 1 1    7   22   32 o  106.673   1.8145  114.283   3.8534  112.348   5.7049  115.908   5.2255  105.825   2.6954  107.521   2.4300 -1.695610 3.629086 
1 1 1    7   22   33 o   61.422   2.6698   38.387   3.1794   27.096   4.4023   50.697   4.5966   51.825   4.2473   71.019   3.2362 -19.19439 5.339692 
1 1 1    7   22   34 o   96.980   1.7978   94.316   3.4858   91.214   4.8656   97.587   4.9964   95.342   2.5517   98.619   2.5332 -3.276756 3.595550 
1 1 1    7   22   35 o   38.941   3.7765   15.429   2.9405   15.635   4.2162   15.234   4.1030   39.189   5.3793   38.693   5.3020 0.4962540 7.553066 
1 1 1    7   22   36 o   66.627   2.4222   44.812   3.2275   45.103   4.5864   44.526   4.5427   66.840   3.4309   66.413   3.4200 0.4273224 4.844315 
1 1 1    7   22   37 o   18.682   4.9930   1.0114   3.1365   5.9113   4.0673  -6.1774   4.9264   23.789   7.5911   13.575   6.4881 10.21391 9.985988 
1 1 1    7   22   38 f   37.783   3.9338   14.771   2.9677   15.501   4.1605   14.016   4.2343   38.776   5.3648   36.790   5.7548 1.986629 7.867546 
1 1 1    7   22   39 o   27.717   5.2544   8.5176   2.9698   7.8274   4.0688   9.3046   4.3447   26.558   7.3926   28.876   7.4688 -2.318729 10.50874 
1 1 1    7   22   40 o   21.323   5.7706   2.5783   3.5730  -0.5767   4.5806   7.4814   5.7102   16.384   7.2150   26.262   9.0080 -9.878050 11.54125 
1 1 1    7   22   41 o   25.168   5.5844   6.5733   3.3203   3.2822   4.5354   10.375   4.8742   20.153   7.8351   30.183   7.9596 -10.02979 11.16887 
1 1 1    7   22   42 o   62.441   3.4049   40.632   4.2407   36.775   5.8206   44.996   6.1912   59.238   4.9129   65.643   4.7157 -6.405399 6.809885 
1 1 1    7   22   43 o   20.837   6.5275   1.2800   4.7486  -0.4874   10.038   1.7896   5.3899   22.489   10.221   19.186   8.1218 3.302994 13.05493 
1 1 1    7   22   44 o   33.608   6.8664   15.909   5.0374   9.3980   9.9667   18.143   5.8379   27.977   11.362   39.239   7.7137 -11.26172 13.73286 
1 1 1    7   22   45 o   34.018   7.4017   14.927   5.0988   20.606   9.6625   12.735   6.0025   36.830   11.695   31.206   9.0756 5.624138 14.80339 
1 1 1    7   22   46 o   30.155   8.0635   13.542   6.9792   8.0387   9.8786   19.026   9.8615   25.744   10.951   34.566   11.839 -8.822443 16.12701 
1 1 1    7   22   47 o   28.085   7.8292   10.752   6.8576   4.2380   9.4127   18.121   10.011   23.004   10.210   33.167   11.872 -10.16331 15.65835 
1 1 1    7   22   48 o   17.203   5.9659  -8.9902   6.8753 -12.3551   9.2351  -4.8065   10.298   15.715   7.7924   18.691   9.0358 -2.975657 11.93175 
1 1 1    7   23    0 o  105.786   1.8906  112.159   3.9898  111.957   5.7799  112.343   5.5143  105.689   2.7385  105.883   2.6075 0.000000 0.000000 
1 1 1    7   23    1 o  114.256   1.3262  130.317   3.0273  122.803   4.1819  138.590   4.3880  110.802   1.8871  117.710   1.8639 -6.907349 2.652399 
1 1 1    7   23    2 o  225.500   2.1267  508.912   8.0154  508.677   16.879  508.980   9.1079  225.426   3.7438  225.573   2.0188 -0.1468201 4.253435 
1 1 1    7   23    3 o   99.912   1.3633   99.736   2.7226   96.384   3.7726  103.380   3.9332   98.163   1.9216  101.662   1.9344 -3.499565 2.726663 
1 1 1    7   23    4 o  423.032   2.5391  1790.61   21.465  1775.91   29.711  1806.66   31.045  421.224   3.5267  424.841   3.6538 -3.616760 5.078178 
1 1 1    7   23    5 o  344.337   2.2591  1187.23   14.751  1184.59   25.241  1188.60   18.179  344.004   3.6687  344.671   2.6372 -0.6668091 4.518194 
1 1 1    7   23    6 o  228.458   1.4262  522.093   6.5167  523.955   9.2309  520.242   9.2011  228.864   2.0167  228.052   2.0173 0.8125458 2.852473 
1 1 1    7   23    7 o   90.086   2.3810   81.238   4.2896   80.615   6.0913   81.851   6.0419   89.743   3.3937   90.430   3.3407 -0.6870270 4.762081 
1 1 1    7   23    8 o  330.007   2.2809  1092.95   14.344  1080.50   24.234  1099.66   17.797  328.510   3.6884  331.505   2.6843 -2.994720 4.561753 
1 1 1    7   23    9 o  155.447   1.7706  239.262   5.2562  250.177   8.9605  233.536   6.4902  158.109   2.8337  152.786   2.1239 5.322739 3.541297 
1 1 1    7   23   10 o  205.807   1.8170  424.972   7.1713  419.881   11.948  427.839   8.9661  204.820   2.9166  206.793   2.1679 -1.972244 3.634047 
1 1 1    7   23   11 o   93.373   2.1034   86.953   3.7868   88.447   6.2757   86.098   4.7487   93.990   3.3385   92.757   2.5597 1.233421 4.206898 
1 1 1    7   23   12 o  130.221   1.9134  170.880   4.9294  160.782   7.4135  178.882   6.5996  126.741   2.9247  133.702   2.4680 -6.961578 3.826873 
1 1 1    7   23   13 f  281.959   2.0854  799.476   11.240  783.122   18.818  808.547   14.015  279.665   3.3643  284.252   2.4652 -4.587524 4.170854 
1 1 1    7   23   14 o   42.850   3.7195   14.944   2.8611   28.265   5.8102   10.681   3.2873   53.069   5.4742   32.631   5.0370 20.43763 7.438925 
1 1 1    7   23   15 o  495.568   3.3050  2468.99   32.255  2428.82   49.982  2497.66   42.225  491.973   5.0797  499.162   4.2296 -7.189514 6.610073 
1 1 1    7   23   16 o  188.626   1.9325  355.380   7.1323  360.095   11.364  352.315   9.1615  189.634   2.9962  187.617   2.4415 2.017380 3.865048 
1 1 1    7   23   17 o  369.495   2.6603  1369.44   19.386  1361.23   29.976  1375.35   25.416  368.473   4.0676  370.517   3.4299 -2.043793 5.320614 
1 1 1    7   23   18 o  154.739   1.9207  240.802   5.8324  233.975   9.1109  245.542   7.5919  152.854   2.9803  156.624   2.4236 -3.770126 3.841333 
1 1 1    7   23   19 o   82.886   2.3457   69.248   3.6313   67.659   6.3683   70.014   4.4204   82.148   3.8761   83.623   2.6430 -1.475243 4.691457 
1 1 1    7   23   20 o   67.181   2.7295   43.995   3.4979   49.424   6.0651   41.289   4.2817   70.174   4.3215   64.187   3.3353 5.987488 5.458912 
1 1 1    7   23   21 o   30.164   5.1600   9.2110   3.1369   6.0736   4.1619   13.338   4.7733   24.568   7.6550   35.760   6.9212 -11.19207 10.31998 
1 1 1    7   23   22 o   57.167   3.3927   31.605   3.7514   37.619   6.3459   28.374   4.6512   61.169   5.1872   53.165   4.3743 8.004036 6.785425 
1 1 1    7   23   23 o   64.365   2.9329   41.714   3.7624   38.201   5.3667   45.110   5.2763   61.679   4.3505   67.051   3.9345 -5.371708 5.865783 
1 1 1    7   23   24 o   78.536   2.5448   61.799   3.9827   62.746   5.9094   61.011   5.3910   79.077   3.7365   77.995   3.4560 1.081833 5.089673 
1 1 1    7   23   25 o   83.669   2.0261   68.527   3.1089   66.207   3.6885   74.219   5.7775   81.314   2.2681   86.025   3.3581 -4.710892 4.052248 
1 1 1    7   23   26 o   22.197   4.7550   5.0077   2.3958   6.7507   3.2242   2.8591   3.5799   25.344   6.3645   19.050   7.0663 6.294302 9.509937 
1 1 1    7   23   27 o  112.444   1.5236  126.622   3.4263  125.539   4.8416  127.708   4.8495  111.962   2.1622  112.926   2.1472 -0.9642105 3.047205 
1 1 1    7   23   28 o   13.511   4.2476  -2.1453   2.4413   0.6095   3.4333  -4.9628   3.4721   15.814   6.5761   11.207   5.3780 4.607097 8.495154 
1 1 1    7   23   29 o   72.154   2.8503   53.382   3.6103   54.586   4.2244   50.119   6.9531   73.786   2.8626   70.522   4.9297 3.263855 5.700585 
1 1 1    7   23   30 o   87.966   1.9788   77.666   3.4600   77.984   4.6487   77.272   5.1808   88.183   2.6358   87.749   2.9521 0.4347534 3.957547 
1 1 1    7   23   31 o  121.458   1.6180  147.861   3.9303  146.438   5.5657  149.277   5.5508  120.873   2.3023  122.043   2.2741 -1.169189 3.236077 
1 1 1    7   23   32 o   53.198   3.0571   28.492   3.1966   28.905   5.0223   28.211   4.1445   53.479   4.6956   52.918   3.9159 0.5612602 6.114211 
1 1 1    7   23   33 o   72.730   2.2501   53.240   3.2666   49.431   4.6191   57.051   4.6203   70.111   3.2941   75.350   3.0659 -5.238464 4.500140 
1 1 1    7   23   34 o   52.318   3.1405   28.186   3.2161   33.921   4.4776   22.075   4.6222   57.988   3.8609   46.648   4.9543 11.33935 6.281007 
1 1 1    7   23   35 o   37.070   4.5820   14.820   3.1635   12.862   5.1255   16.026   4.0207   34.488   7.6337   39.653   5.0699 -5.164894 9.163936 
1 1 1    7   23   36 o   89.649   1.9220   80.862   3.4453   82.827   4.9371   78.998   4.8102   90.709   2.7214   88.589   2.7149 2.120155 3.844005 
1 1 1    7   23   37 o   90.054   1.9745   81.709   3.5545   85.405   5.0855   78.178   4.9701   92.051   2.7623   88.056   2.8221 3.995659 3.949009 
1 1 1    7   23   38 o   38.989   4.1087   15.825   3.1895   15.729   4.3084   15.940   4.7443   38.932   5.5333   39.046   6.0753 -0.1142426 8.217448 
1 1 1    7   23   39 o   66.090   2.6785   45.360   3.4704   50.827   4.6740   38.643   5.1808   70.764   3.3026   61.416   4.2178 9.347561 5.356953 
1 1 1    7   23   40 o   30.990   5.4486   10.904   3.3669   10.816   4.7455   10.992   4.7778   30.865   7.7034   31.115   7.7077 -0.2493534 10.89724 
1 1 1    7   23   41 o   30.140   5.9556   10.843   4.0787   5.0536   6.1494   15.391   5.4499   23.474   9.1239   36.806   7.6572 -13.33173 11.91127 
1 1 1    7   23   42 o   28.163   5.8882   9.2555   3.4646   8.6314   4.3728   10.308   5.6788   27.165   7.6971   29.161   8.9129 -1.996092 11.77650 
1 1 1    7   23   43 o   37.338   6.4097   20.336   5.0760   7.5428   9.9948   24.783   5.8925   27.032   11.229   47.643   6.1840 -20.61091 12.81945 
1 1 1    7   23   44 o   23.897   7.3190   4.5555   6.4558   3.6628   9.2266   5.4118   9.0361   23.406   10.274   24.388   10.427 -0.9821453 14.63800 
1 1 1    7   23   45 o   48.857   7.1166   31.983   6.8702   22.671   9.3403   42.959   10.141   38.985   11.316   58.728   8.6337 -19.74365 14.23328 
1 1 1    7   23   46 o   20.831   6.7502  -0.3207   6.5315   4.4176   8.9473  -5.7263   9.5567   22.968   10.099   18.694   8.9589 4.274761 13.50037 
1 1 1    7   23   47 o   21.576   6.7030  -1.9654   6.5957   11.854   9.0765 -17.4284   9.6010   27.847   11.016   15.305   7.6394 12.54148 13.40606 
1 1 1    7   24    0 o  206.230   2.4341  425.506   10.026  434.680   14.526  417.162   13.854  208.349   3.4882  204.111   3.3959 0.000000 0.000000 
1 1 1    7   24    1 o  272.351   1.6815  743.253   9.1206  728.900   13.463  755.429   12.400  269.911   2.4939  274.792   2.2562 -4.881012 3.363049 
1 1 1    7   24    2 o  226.273   1.7755  514.893   7.5764  504.351   13.050  520.253   9.3052  224.496   2.9065  228.050   2.0402 -3.553436 3.551057 
1 1 1    7   24    3 f  243.008   1.5712  590.331   7.5861  594.692   11.419  586.887   10.149  243.804   2.3419  242.211   2.0951 1.593597 3.142318 
1 1 1    7   24    4 o  358.721   2.2282  1287.24   15.960  1275.63   21.909  1300.37   23.297  357.008   3.0684  360.435   3.2318 -3.427673 4.456427 
1 1 1    7   24    5 o  204.456   1.4727  418.240   5.9596  417.877   9.1047  418.512   7.8829  204.372   2.2275  204.540   1.9270 -0.1674194 2.945320 
1 1 1    7   24    6 o   78.132   1.4075   61.059   2.1992   59.816   3.0896   62.336   3.1311   77.326   1.9978   78.938   1.9833 -1.611992 2.815063 
1 1 1    7   24    7 o  459.050   3.4132  2112.49   31.330  2121.23   43.904  2103.43   44.721  460.029   4.7719  458.070   4.8814 1.959320 6.826339 
1 1 1    7   24    8 o  233.402   1.8802  548.617   8.4287  532.658   13.929  557.837   10.587  230.682   3.0191  236.123   2.2418 -5.440353 3.760464 
1 1 1    7   24    9 o   20.839   5.5403   2.9697   2.9973   4.3024   5.1896   2.3027   3.6716   23.195   8.5234   18.484   7.0804 4.711035 11.08064 
1 1 1    7   24   10 o  243.931   1.9405  591.272   8.9648  608.662   15.497  582.526   10.990  246.576   3.1425  241.286   2.2774 5.289841 3.880965 
1 1 1    7   24   11 o  240.175   1.9259  583.411   8.9193  553.669   14.512  601.467   11.307  235.175   3.0853  245.174   2.3059 -9.999374 3.851828 
1 1 1    7   24   12 o  250.994   2.0682  626.839   10.141  648.017   16.305  613.478   12.951  254.405   3.2045  247.583   2.6154 6.821732 4.136311 
1 1 1    7   24   13 o  125.251   2.0021  156.057   4.9236  162.118   7.8064  152.054   6.3447  127.246   3.0674  123.256   2.5738 3.990242 4.004197 
1 1 1    7   24   14 o   93.013   3.1600   82.043   4.8617   95.312   10.757   78.636   5.4501   97.411   5.5214   88.616   3.0751 8.794693 6.319979 
1 1 1    7   24   15 o   51.803   3.3249   26.894   3.2782   27.037   5.5754   26.819   4.0528   51.882   5.3732   51.725   3.9177 0.1560974 6.649771 
1 1 1    7   24   16 o  148.321   1.9801  220.718   5.8332  216.217   8.7321  224.345   7.8388  146.941   2.9713  149.701   2.6182 -2.759781 3.960230 
1 1 1    7   24   17 o  245.320   2.0850  603.216   10.045  599.826   15.751  605.539   13.042  244.705   3.2184  245.935   2.6515 -1.229767 4.169964 
1 1 1    7   24   18 o  118.775   1.9437  141.373   4.3941  140.936   7.4590  141.605   5.4378  118.610   3.1443  118.941   2.2859 -0.3317871 3.887455 
1 1 1    7   24   19 o  229.589   1.9408  534.635   8.5512  503.169   14.034  553.214   10.784  224.096   3.1313  235.082   2.2937 -10.98599 3.881526 
1 1 1    7   24   20 o  104.624   2.5993  114.484   4.6065  100.833   9.1994  119.053   5.3217  100.203   4.5904  109.046   2.4401 -8.843216 5.198627 
1 1 1    7   24   21 o  225.024   1.9559  506.867   8.3149  507.991   14.353  506.299   10.201  225.154   3.1873  224.893   2.2680 0.2611389 3.911855 
1 1 1    7   24   22 o   19.412   5.5402   1.6810   3.3074   2.1025   4.9045   1.3293   4.4792   20.182   8.0621   18.641   7.6012 1.540909 11.08040 
1 1 1    7   24   23 o  134.747   2.1652  181.931   5.5858  182.178   9.3710  181.795   6.9568  134.773   3.4766  134.721   2.5819 0.5194092E-01 4.330482 
1 1 1    7   24   24 o  116.264   2.0762  135.011   4.8191  143.884   7.0731  127.322   6.5837  119.816   2.9516  112.712   2.9206 7.103874 4.152344 
1 1 1    7   24   25 o   61.219   3.5997   37.824   4.3328   38.161   5.6480   37.341   6.7546   61.593   4.5849   60.845   5.5507 0.7485161 7.199417 
1 1 1    7   24   26 o   59.412   2.6110   34.720   2.8753   33.567   3.4410   37.386   5.2341   57.857   2.9737   60.967   4.2926 -3.110352 5.222008 
1 1 1    7   24   27 o   55.001   3.1837   31.111   3.1730   28.905   5.7887   32.058   3.7937   53.492   5.4108   56.509   3.3567 -3.017731 6.367424 
1 1 1    7   24   28 o   85.788   1.8553   74.080   3.1622   77.007   4.2851   70.579   4.6857   87.670   2.4439   83.907   2.7922 3.763031 3.710664 
1 1 1    7   24   29 o   84.749   2.1304   72.507   3.5062   73.942   4.4787   70.234   5.6354   85.876   2.6076   83.621   3.3696 2.255104 4.260759 
1 1 1    7   24   30 o  125.301   1.8316  157.335   4.4454  156.961   5.6226  157.959   7.2600  125.147   2.2464  125.455   2.8935 -0.3074112 3.663146 
1 1 1    7   24   31 o   92.687   1.9218   86.131   3.5586   87.843   5.1739   84.593   4.9024   93.555   2.7652   91.819   2.6696 1.735664 3.843562 
1 1 1    7   24   32 f   88.037   2.0342   78.333   3.5450   73.847   5.3208   81.914   4.7538   85.725   3.1034   90.348   2.6309 -4.622536 4.068488 
1 1 1    7   24   33 o   40.157   3.5758   16.361   2.8562   14.199   3.9754   18.668   4.1065   37.384   5.3170   42.930   4.7828 -5.545795 7.151603 
1 1 1    7   24   34 o   65.465   2.3642   43.180   3.0950   43.785   4.4273   42.602   4.3282   65.911   3.3586   65.019   3.3284 0.8915634 4.728452 
1 1 1    7   24   35 o   91.308   1.9133   83.998   3.4901   86.962   4.8836   80.904   4.9897   92.973   2.6264   89.643   2.7831 3.329781 3.826667 
1 1 1    7   24   36 o  117.080   2.0298  136.989   4.5311  142.148   7.7331  134.292   5.5915  118.608   3.2600  115.553   2.4195 3.055550 4.059682 
1 1 1    7   24   37 o  111.440   1.7585  124.807   3.9154  130.816   5.6940  119.417   5.3928  113.976   2.4979  108.904   2.4759 5.072189 3.517043 
1 1 1    7   24   38 o   39.750   4.8219   16.419   3.4447   15.448   4.0994   18.754   6.3544   38.553   5.3165   40.947   8.0460 -2.394093 9.643809 
1 1 1    7   24   39 f   19.648   5.4571   2.9666   3.1350   3.2498   4.4679   2.6919   4.4001   20.014   7.7774   19.283   7.6572 0.7303200 10.91424 
1 1 1    7   24   40 o   49.942   3.9871   26.373   3.9575   24.056   5.7312   28.484   5.4712   47.666   6.0118   52.218   5.2388 -4.551991 7.974160 
1 1 1    7   24   41 o   75.177   5.1739   72.406   5.6837   46.183   12.036   79.932   6.4479   62.167   9.6806   88.187   3.6558 -26.01963 10.34786 
1 1 1    7   24   42 o   45.297   6.1682   0.0000   0.0000  ?   ?    22.332   5.5880  ?   ?    45.297   6.1682      ?      ? 
1 1 1    7   24   43 o   37.253   7.8354   19.967   6.5997   14.132   10.164   24.222   8.6780   31.563   11.867   42.942   10.235 -11.37958 15.67082 
1 1 1    7   24   44 o   23.736   7.1381   3.8374   6.2508   11.166   9.1139  -2.6715   8.5892   28.224   11.079   19.247   9.0035 8.977219 14.27617 
1 1 1    7   24   45 o   23.480   7.1756   4.2469   6.3181  -0.3170   8.5806   9.6515   9.3377   20.213   9.2742   26.748   10.952 -6.535091 14.35126 
1 1 1    7   24   46 o   24.368   7.0382   2.8668   6.6022   16.096   9.2186 -11.0638   9.4598   31.875   11.394   16.861   8.2653 15.01450 14.07639 
1 1 1    7   24   47 o   29.589   8.0179   15.930   6.7206   12.678   9.2284   19.603   9.8065   26.934   10.935   32.245   11.730 -5.310921 16.03580 
1 1 1    7   25    0 o  148.554   1.9883  220.889   5.7661  221.584   9.2027  220.439   7.3985  148.723   3.0969  148.385   2.4946 0.000000 0.000000 
1 1 1    7   25    1 o  105.850   1.3828  111.917   2.9189  109.980   3.9639  114.212   4.3143  104.852   1.8903  106.847   2.0189 -1.995300 2.765695 
1 1 1    7   25    2 o  301.617   1.9940  904.024   11.481  889.234   14.196  932.000   19.523  298.112   2.3809  305.123   3.1992 -7.011261 3.987948 
1 1 1    7   25    3 o  376.746   2.3278  1421.25   17.537  1403.03   24.930  1439.09   24.673  374.351   3.3298  379.141   3.2538 -4.789673 4.655583 
1 1 1    7   25    4 f  323.689   2.3724  1055.24   14.888  1023.12   24.042  1075.21   18.962  319.620   3.7610  327.758   2.8926 -8.137390 4.744715 
1 1 1    7   25    5 o  448.895   2.6855  2017.67   24.095  2033.34   34.750  2003.15   33.439  450.563   3.8563  447.227   3.7384 3.335815 5.370944 
1 1 1    7   25    6 o  194.817   1.4684  379.701   5.7211  378.381   8.0435  381.052   8.1392  194.475   2.0680  195.159   2.0853 -0.6845093 2.936823 
1 1 1    7   25    7 o  120.600   1.7199  151.104   3.6720  158.183   4.3453  133.419   6.8680  125.750   1.7277  115.451   2.9744 10.29954 3.439801 
1 1 1    7   25    8 o  227.701   1.9802  519.489   8.9061  515.374   13.688  522.510   11.728  226.902   3.0163  228.500   2.5663 -1.597763 3.960311 
1 1 1    7   25    9 o   34.809   4.9223   12.485   3.2609   13.343   5.1288   11.903   4.2247   35.754   7.4205   33.864   6.4692 1.889378 9.844540 
1 1 1    7   25   10 o  199.569   1.9049  397.424   7.4889  405.546   11.699  391.786   9.7480  201.276   2.9062  197.861   2.4633 3.414825 3.809710 
1 1 1    7   25   11 o   92.674   2.2260   87.223   4.0510   78.385   6.1578   93.965   5.3789   88.463   3.4805   96.885   2.7759 -8.422310 4.451903 
1 1 1    7   25   12 o  182.918   2.4193   0.0000   0.0000  ?   ?   334.876   8.8508  ?   ?   182.918   2.4193      ?      ? 
1 1 1    7   25   13 o   77.364   2.4923   59.317   3.6354   61.899   6.3616   58.065   4.4300   78.577   4.0480   76.151   2.9087 2.425758 4.984647 
1 1 1    7   25   14 o  178.760   2.4734  319.574   6.9475  321.126   15.922  319.209   7.7212  178.922   4.4495  178.599   2.1616 0.3229370 4.946812 
1 1 1    7   25   15 f   45.567   3.8790   21.712   3.2785   18.452   5.5915   23.420   4.0471   42.808   6.5309   48.326   4.1873 -5.518055 7.757933 
1 1 1    7   25   16 o   38.817   5.3405   15.653   4.0307   9.9150   5.5550   22.034   5.8574   30.853   8.6540   46.781   6.2605 -15.92813 10.68106 
1 1 1    7   25   17 o  159.161   1.8510  248.250   5.5509  269.599   9.8132  238.205   6.7313  164.054   2.9908  154.268   2.1817 9.785431 3.702011 
1 1 1    7   25   18 o  103.748   2.0930  109.997   4.1118  100.817   6.8943  115.065   5.1225  100.288   3.4372  107.207   2.3891 -6.918648 4.185945 
1 1 1    7   25   19 o  274.373   2.6419  762.146   12.075  741.824   25.363  768.102   13.731  271.770   4.6663  276.975   2.4788 -5.205444 5.283865 
1 1 1    7   25   20 o  170.735   1.9224  289.841   6.1038  297.667   10.927  286.292   7.3590  172.352   3.1700  169.119   2.1757 3.232574 3.844779 
1 1 1    7   25   21 o  213.574   1.9471  452.010   7.7781  470.769   13.819  443.311   9.4103  216.720   3.1882  210.429   2.2360 6.290924 3.894158 
1 1 1    7   25   22 f   61.060   3.1028   38.146   3.5080   35.616   6.1732   39.353   4.2632   59.479   5.1894   62.642   3.4029 -3.162426 6.205592 
1 1 1    7   25   23 o   95.342   2.1608   91.076   4.1181   86.953   5.7591   95.390   5.8907   93.132   3.0919   97.552   3.0193 -4.419403 4.321567 
1 1 1    7   25   24 o   99.496   2.1761   99.319   4.3244   98.054   6.2595  100.475   5.9812   98.882   3.1651  100.110   2.9873 -1.228645 4.352255 
1 1 1    7   25   25 o  100.256   2.5794  101.367   5.0509  103.007   6.5088   98.884   8.0080  101.327   3.2118   99.185   4.0369 2.141991 5.158746 
1 1 1    7   25   26 o   53.328   3.7221   28.647   3.9592   29.571   5.8523   27.866   5.3763   54.105   5.4083   52.550   5.1155 1.555454 7.444280 
1 1 1    7   25   27 o   97.234   1.9093   96.509   3.5320  100.831   4.4213   88.886   5.8718  100.336   2.2032   94.132   3.1189 6.204193 3.818638 
1 1 1    7   25   28 o  110.618   3.2859  122.867   7.2696  122.867   7.2696  ?   ?   110.618   3.2859  ?   ?       ?      ? 
1 1 1    7   25   29 o   75.810   2.0153   57.674   3.0533   57.659   4.2365   57.690   4.4045   75.805   2.7944   75.815   2.9048 -0.1024628E-01 4.030646 
1 1 1    7   25   30 o   43.387   3.2627   18.991   2.8294   18.153   3.9311   19.892   4.0757   42.393   4.6364   44.381   4.5917 -1.988068 6.525302 
1 1 1    7   25   31 o   46.317   3.7996   22.812   3.3351   17.574   5.2422   26.374   4.3228   41.508   6.3147   51.127   4.2275 -9.619003 7.599190 
1 1 1    7   25   32 o  139.728   1.5853  195.773   4.4302  196.983   6.2887  194.581   6.2420  140.156   2.2435  139.300   2.2405 0.8564148 3.170621 
1 1 1    7   25   33 o   63.375   2.5660   40.005   3.2294   36.302   4.2688   44.959   4.9380   60.000   3.5573   66.749   3.6989 -6.749416 5.131904 
1 1 1    7   25   34 o  149.043   1.5872  222.814   4.7282  213.329   6.5609  233.063   6.8200  145.745   2.2508  152.341   2.2384 -6.595505 3.174362 
1 1 1    7   25   35 o   86.194   2.1361   75.640   3.6321   80.107   4.8467   69.918   5.4856   89.194   2.7170   83.194   3.2969 6.000092 4.272167 
1 1 1    7   25   36 o   16.427   4.8288   0.7074   2.6665  -0.7710   3.7949   2.1489   3.7475   14.883   6.5594   17.971   7.0884 -3.088086 9.657656 
1 1 1    7   25   37 o   32.305   4.4349   11.231   2.7968   13.834   4.0171   8.7816   3.8962   36.437   5.5125   28.174   6.9488 8.262789 8.869795 
1 1 1    7   25   38 o   14.443   4.6443  -2.4345   3.0066  -4.5803   4.3172  -0.4137   4.1896   13.058   6.1787   15.828   6.9355 -2.769045 9.288572 
1 1 1    7   25   39 o   31.703   5.4017   12.163   3.7436   17.032   4.8286   4.8268   5.9273   40.145   6.0139   23.260   8.9747 16.88517 10.80337 
1 1 1    7   25   40 o   46.866   6.9970   28.706   6.0037   20.676   10.750   32.346   7.2375   39.127   12.325   54.605   6.6272 -15.47775 13.99410 
1 1 1    7   25   41 o   46.061   6.6128   30.257   4.8424   18.125   10.677   33.399   5.4334   35.811   12.314   56.311   4.8244 -20.50001 13.22553 
1 1 1    7   25   42 o   37.461   10.627   0.0000   0.0000  ?   ?    18.712   8.3301  ?   ?    37.461   10.627      ?      ? 
1 1 1    7   25   43 o   22.538   7.0675   2.0384   6.4938  -2.3811   9.2184   6.3918   9.1492   20.132   9.3826   24.944   10.572 -4.811844 14.13491 
1 1 1    7   25   44 o   45.119   7.5774   28.801   6.7443   27.234   9.7251   30.253   9.3610   43.220   11.172   47.017   10.240 -3.796471 15.15484 
1 1 1    7   25   45 o   26.878   7.7198   9.8345   6.6155   6.2959   9.2065   13.612   9.5123   24.188   10.437   29.569   11.378 -5.380659 15.43969 
1 1 1    7   25   46 o   24.766   7.5116   7.7128   6.6853   5.3259   9.2030   10.380   9.7277   23.108   10.196   26.423   11.034 -3.314774 15.02319 
1 1 1    7   26    0 f  166.086   1.8256  276.129   6.0575  276.672   8.7171  275.621   8.4235  166.241   2.6233  165.930   2.5396 0.000000 0.000000 
1 1 1    7   26    1 o  235.534   1.4607  554.914   6.8799  548.977   9.6266  561.111   9.8360  234.247   2.0548  236.821   2.0767 -2.573578 2.921429 
1 1 1    7   26    2 o  275.765   1.6034  760.448   8.8389  747.295   12.272  774.628   12.742  273.290   2.2452  278.240   2.2897 -4.949890 3.206806 
1 1 1    7   26    3 o  319.631   1.9457  1021.58   12.255  1027.96   19.060  1017.08   16.002  320.458   2.9739  318.804   2.5097 1.653778 3.891320 
1 1 1    7   26    4 o  246.157   1.6338  604.334   7.9257  617.635   12.370  595.072   10.323  248.435   2.4896  243.879   2.1164 4.556015 3.267587 
1 1 1    7   26    5 o  186.918   1.4896  351.356   5.4438  358.403   7.0346  340.834   8.5952  189.277   1.8583  184.559   2.3286 4.718765 2.979190 
1 1 1    7   26    6 o  288.826   2.0100  835.506   10.969  836.519   13.467  833.510   18.907  289.132   2.3288  288.519   3.2766 0.6126709 4.019912 
1 1 1    7   26    7 o  282.802   2.0254  794.719   10.600  785.281   12.729  816.074   19.147  280.137   2.2719  285.467   3.3537 -5.329742 4.050770 
1 1 1    7   26    8 o  133.497   2.1331  178.897   4.9567  177.487   9.8178  179.379   5.7422  133.102   3.6881  133.891   2.1444 -0.7890015 4.266176 
1 1 1    7   26    9 f  228.814   1.8927  526.256   8.2997  516.494   13.824  531.759   10.378  227.114   3.0434  230.515   2.2511 -3.401245 3.785480 
1 1 1    7   26   10 f  187.695   1.9640  353.578   7.3398  342.504   10.809  363.055   9.9988  184.949   2.9220  190.441   2.6252 -5.491516 3.928067 
1 1 1    7   26   11 o  153.764   1.8004  235.233   5.2678  241.315   9.0095  232.074   6.4935  155.242   2.9018  152.286   2.1320 2.955658 3.600792 
1 1 1    7   26   12 o   85.663   2.2373   71.966   3.6956   79.143   6.2253   68.061   4.5923   88.877   3.5022   82.449   2.7850 6.428062 4.474547 
1 1 1    7   26   13 o   61.335   3.9399   36.497   3.7282   39.900   8.9241   35.777   4.1034   62.912   7.0926   59.758   3.4334 3.154247 7.879899 
1 1 1    7   26   14 o   77.954   2.4743   60.195   3.8061   65.048   5.9751   56.882   4.9374   80.557   3.7086   75.351   3.2763 5.206215 4.948522 
1 1 1    7   26   15 o  102.770   2.4381  105.904   4.9820  106.337   6.7013  105.369   7.4491  103.018   3.2525  102.522   3.6329 0.4951859 4.876144 
1 1 1    7   26   16 o   78.055   2.4509   62.514   3.6138   56.482   6.0632   65.839   4.5006   75.032   4.0404   81.079   2.7755 -6.046539 4.901838 
1 1 1    7   26   17 o   66.548   2.8778   47.448   3.5450   35.009   5.7761   54.965   4.4901   59.026   4.8929   74.070   3.0310 -15.04399 5.755601 
1 1 1    7   26   18 o   42.696   5.0888   20.348   3.5744   15.738   6.9670   21.995   4.1643   38.586   9.1540   46.805   4.4485 -8.218822 10.17767 
1 1 1    7   26   19 o   20.718   5.6171   2.8985   3.1451   3.3228   5.3389   2.6731   3.8920   22.146   8.5232   19.290   7.3187 2.855335 11.23430 
1 1 1    7   26   20 o  100.202   2.2281  102.480   4.2265   94.743   7.1078  106.712   5.2569   97.182   3.6569  103.222   2.5464 -6.039787 4.456143 
1 1 1    7   26   21 o   21.918   5.6880   2.5234   3.1959   7.3618   5.7585   0.3697   3.8419   27.428   9.0468   16.408   6.8970 11.02043 11.37600 
1 1 1    7   26   22 o  140.485   2.6054  193.622   5.7883  205.405   13.325  190.882   6.4263  142.909   4.6621  138.061   2.3273 4.848114 5.210727 
1 1 1    7   26   23 o   43.997   4.4115   20.601   3.4791   17.758   5.9853   22.052   4.2757   41.176   7.5495   46.818   4.5663 -5.641853 8.822996 
1 1 1    7   26   24 o  146.807   2.3593  216.331   6.9146  216.899   9.5033  215.692   10.080  147.028   3.2318  146.586   3.4381 0.4421082 4.718603 
1 1 1    7   26   25 o   51.222   3.8103   26.506   3.9029   26.132   5.5354   26.875   5.5037   50.858   5.4420   51.585   5.3345 -0.7276344 7.620553 
1 1 1    7   26   26 o  118.344   2.1361  140.395   5.0460  141.515   7.3821  139.413   6.9134  118.776   3.1075  117.911   2.9316 0.8654404 4.272131 
1 1 1    7   26   27 o   56.059   4.5999   32.917   4.8398   35.140   6.0223   28.862   8.1328   58.986   5.1049   53.132   7.6534 5.853844 9.199712 
1 1 1    7   26   28 o  150.504   1.7032  225.441   4.9599  220.756   6.2362  233.506   8.1827  148.436   2.1006  152.571   2.6816 -4.134323 3.406411 
1 1 1    7   26   29 o   84.072   2.3759   71.759   3.5785   69.443   6.7277   72.673   4.2260   83.016   4.0520   85.127   2.4822 -2.110268 4.751843 
1 1 1    7   26   30 o   61.556   2.4358   38.116   2.9982   37.101   4.2241   39.145   4.2562   60.727   3.4779   62.385   3.4112 -1.657856 4.871578 
1 1 1    7   26   31 o   71.451   2.2979   51.568   3.2530   60.270   4.6363   43.130   4.5654   77.446   2.9933   65.457   3.4873 11.98817 4.595747 
1 1 1    7   26   32 o   54.262   2.7038   29.821   2.9217   31.110   4.0089   28.360   4.2671   55.544   3.6087   52.979   4.0272 2.565731 5.407538 
1 1 1    7   26   33 o   21.674   5.1700   4.6121   2.6852   5.5873   3.7541   3.5904   3.8424   23.167   7.2807   20.182   7.3421 2.984205 10.34001 
1 1 1    7   26   34 o  103.553   1.7571  107.928   3.6353  110.315   5.0635  105.390   5.2224  104.752   2.4169  102.355   2.5511 2.396019 3.514197 
1 1 1    7   26   35 o   37.635   3.6649   14.594   2.7528   15.110   3.8191   14.035   3.9715   38.371   4.9766   36.900   5.3814 1.470535 7.329828 
1 1 1    7   26   36 o   27.240   4.8077   8.1543   2.6551   6.0376   3.7215   10.349   3.7892   23.618   7.2145   30.861   6.3566 -7.242693 9.615414 
1 1 1    7   26   37 o   25.459   5.4429   7.2670   3.3930   1.5650   5.5078   10.754   4.3075   19.746   8.2772   31.172   7.0704 -11.42564 10.88589 
1 1 1    7   26   38 o   29.784   6.0995   7.8224   3.8522   17.752   7.1259   3.7225   4.5789   38.857   9.2830   20.710   7.9146 18.14718 12.19901 
1 1 1    7   26   39 o   36.990   6.6291   9.0276   3.7966   32.257   10.763   5.7261   4.0574   51.036   10.868   22.945   7.5939 28.09074 13.25821 
1 1 1    7   26   40 o   18.470   6.2582  -8.9934   6.5096  -4.4830   9.8375 -12.5069   8.6824   20.576   9.6291   16.364   7.9963 4.212290 12.51644 
1 1 1    7   26   41 o   22.292   7.0410   0.9068   6.3987  -0.5860   9.7581   2.0328   8.4751   22.121   10.060   22.464   9.8538 -0.3434963 14.08196 
1 1 1    7   26   42 o   22.962   9.9514   0.0000   0.0000  ?   ?    3.6578   8.4387  ?   ?    22.962   9.9514      ?      ? 
1 1 1    7   26   43 o   32.265   8.0167   15.632   6.4064   13.662   8.6375   18.040   9.5514   30.440   11.015   34.090   11.651 -3.650402 16.03349 
1 1 1    7   26   44 o   22.816   6.9999   2.9680   6.2642  -3.4764   8.7127   9.8638   9.0127   18.826   8.8631   26.806   10.837 -7.979275 13.99989 
1 1 1    7   26   45 o   22.310   7.0605   3.2897   6.4915   3.9306   9.0371   2.6066   9.3306   22.596   10.019   22.025   9.9506 0.5711536 14.12094 
1 1 1    7   27    0 o   80.904   2.1261   65.289   3.3991   69.173   5.2258   62.441   4.4751   82.964   3.1594   78.845   2.8460 0.000000 0.000000 
1 1 1    7   27    1 f  138.936   1.4553  192.069   3.9312  197.654   6.3973  188.680   4.9831  140.541   2.2759  137.331   1.8143 3.210144 2.910577 
1 1 1    7   27    2 f  192.260   1.3467  369.786   5.1781  376.506   7.3578  363.191   7.2885  193.991   1.8964  190.529   1.9127 3.461914 2.693474 
1 1 1    7   27    3 o  250.337   1.5137  626.841   7.5771  637.928   10.860  616.325   10.577  252.493   2.1506  248.182   2.1309 4.310715 3.027477 
1 1 1    7   27    4 o  159.291   1.2917  253.742   4.1141  248.816   5.7409  258.942   5.8988  157.702   1.8202  160.879   1.8333 -3.176605 2.583405 
1 1 1    7   27    5 o  243.747   1.6485  595.828   7.9099  601.719   10.339  587.511   12.283  245.221   2.1081  242.274   2.5350 2.947067 3.296976 
1 1 1    7   27    6 o  240.218   1.6295  576.540   7.6891  572.432   9.9595  582.602   12.098  239.178   2.0820  241.259   2.5073 -2.080368 3.259026 
1 1 1    7   27    7 o  303.710   1.7104  923.220   10.389  922.348   14.661  924.099   14.725  303.567   2.4147  303.854   2.4231 -0.2871094 3.420833 
1 1 1    7   27    8 o  214.751   1.8358  462.215   7.5495  459.748   12.640  463.583   9.4129  214.273   2.9495  215.230   2.1867 -0.9572144 3.671688 
1 1 1    7   27    9 o  110.399   1.9300  124.466   4.0791  113.094   6.6627  131.284   5.1589  106.263   3.1350  114.534   2.2521 -8.270218 3.860097 
1 1 1    7   27   10 o  182.413   2.2391  330.622   6.8329  338.129   14.449  328.460   7.7548  183.657   3.9336  181.169   2.1402 2.488159 4.478183 
1 1 1    7   27   11 o  145.060   1.8127  211.285   5.0165  208.527   8.4514  212.785   6.2335  144.303   2.9283  145.817   2.1374 -1.513794 3.625429 
1 1 1    7   27   12 f  138.388   1.8631  193.145   4.9271  186.923   8.2276  196.624   6.1522  136.612   3.0113  140.164   2.1947 -3.552002 3.726182 
1 1 1    7   27   13 o  256.212   2.7699  665.229   12.186  644.883   24.479  671.932   14.051  253.388   4.8304  259.036   2.7121 -5.648911 5.539726 
1 1 1    7   27   14 o  100.097   2.1430  101.390   4.0520   97.250   6.9164  103.553   4.9999   98.495   3.5111  101.700   2.4582 -3.205154 4.286024 
1 1 1    7   27   15 o   77.412   2.7402   60.043   4.2099   60.622   6.3742   59.595   5.6066   77.728   4.1003   77.095   3.6362 0.6332855 5.480381 
1 1 1    7   27   16 o   94.222   2.2054   90.904   3.9835   81.613   6.4612   96.600   5.0594   90.224   3.5806   98.220   2.5755 -7.996216 4.410712 
1 1 1    7   27   17 o  222.492   2.4028  499.715   9.0116  489.691   18.649  502.768   10.293  220.881   4.2214  224.102   2.2966 -3.221039 4.805684 
1 1 1    7   27   18 o  154.290   1.8804  237.843   5.5139  240.345   9.4200  236.539   6.8007  154.868   3.0413  153.713   2.2122 1.155411 3.760742 
1 1 1    7   27   19 o  174.997   1.9147  307.104   6.3628  305.796   10.850  307.790   7.8555  174.663   3.1058  175.331   2.2402 -0.6683960 3.829453 
1 1 1    7   27   20 o  183.934   1.8903  338.399   6.6001  340.659   11.293  337.226   8.1341  184.347   3.0629  183.521   2.2161 0.8256226 3.780511 
1 1 1    7   27   21 o   72.855   2.7264   51.360   3.7896   59.655   6.6067   47.293   4.6264   77.045   4.2875   68.664   3.3689 8.380714 5.452728 
1 1 1    7   27   22 o  137.641   2.6482  189.068   5.8022  192.199   13.103  188.304   6.4712  138.172   4.7417  137.110   2.3599 1.062134 5.296498 
1 1 1    7   27   23 o   78.130   2.8046   60.008   4.0610   64.940   7.4020   57.884   4.8574   80.306   4.6086   75.954   3.1975 4.351372 5.609241 
1 1 1    7   27   24 o  140.369   2.1898  196.548   6.0861  205.543   9.3772  190.001   8.0000  143.100   3.2764  137.638   2.9062 5.461823 4.379601 
1 1 1    7   27   25 o   19.086   5.3844   0.7392   3.5438  -6.9717   6.0990   4.6691   4.3542   15.608   7.3678   22.563   7.8537 -6.955025 10.76871 
1 1 1    7   27   26 o   18.167   5.8263  -3.0067   4.4008  -1.5949   5.3463  -5.9735   7.7503   17.476   7.7331   18.858   8.7169 -1.382425 11.65267 
1 1 1    7   27   27 o   57.652   3.8959   34.065   4.4222   36.426   5.8948   31.026   6.6880   60.041   4.9090   55.264   6.0509 4.776505 7.791770 
1 1 1    7   27   28 o   23.389   6.0352   4.6146   3.7594   2.3057   5.7474   6.3411   4.9700   21.462   8.6634   25.316   8.4047 -3.854372 12.07036 
1 1 1    7   27   29 o  119.472   1.8584  142.816   4.3850  140.682   5.7440  145.797   6.7889  118.436   2.4249  120.508   2.8168 -2.072136 3.716797 
1 1 1    7   27   30 o   47.297   3.1095   22.618   2.8945   22.527   4.5078   22.681   3.7757   47.173   4.7780   47.422   3.9809 -0.2496872 6.219074 
1 1 1    7   27   31 o  139.904   1.5512  195.854   4.3351  185.406   5.9640  207.559   6.3125  135.958   2.1933  143.851   2.1941 -7.893066 3.102387 
1 1 1    7   27   32 f   22.003   6.4490   2.6736   3.3530   2.8869   3.5695   1.0736   9.7768   18.839   7.0424   25.168   10.806 -6.329054 12.89791 
1 1 1    7   27   33 o   54.659   2.7011   30.688   2.9096   33.972   3.9451   26.773   4.3085   57.983   3.4019   51.335   4.1964 6.647305 5.402101 
1 1 1    7   27   34 f   29.982   4.5766   9.7794   2.6611   10.558   3.6233   8.8677   3.9210   31.441   5.9778   28.523   6.9316 2.917130 9.153213 
1 1 1    7   27   35 o   27.038   5.0319   8.0365   2.7585   7.6481   3.8504   8.4460   3.9537   26.381   7.1284   27.696   7.1038 -1.314400 10.06375 
1 1 1    7   27   36 o   60.475   2.6315   37.270   3.1633   37.286   4.2478   37.249   4.7397   60.553   3.5076   60.397   3.9238 0.1560020 5.263014 
1 1 1    7   27   37 o   64.103   2.9970   42.188   3.8048   43.093   5.8240   41.514   5.0255   64.581   4.5091   63.625   3.9493 0.9554482 5.994070 
1 1 1    7   27   38 o   21.750   5.8477   3.7398   4.1065 -13.5491   9.6325   7.5800   4.5397   17.563   8.5521   25.936   7.9776 -8.373444 11.69536 
1 1 1    7   27   39 o   81.326   7.4106   73.826   12.054   73.826   12.054  ?   ?    81.326   7.4106  ?   ?       ?      ? 
1 1 1    7   27   40 o   30.131   7.9478   11.286   6.4214   14.350   9.7414   8.9318   8.5395   32.579   11.706   27.683   10.753 4.896341 15.89561 
1 1 1    7   27   41 o   32.047   7.7438   14.177   6.2859   9.0506   9.3476   18.409   8.4929   27.449   11.062   36.645   10.840 -9.195242 15.48752 
1 1 1    7   27   42 o   23.796   10.316   0.0000   0.0000  ?   ?    5.0229   9.0751  ?   ?    23.796   10.316      ?      ? 
1 1 1    7   27   43 o   22.522   6.9277   1.3649   6.2368  -6.6088   8.4762   10.779   9.2098   17.411   8.3667   27.632   11.044 -10.22070 13.85544 
1 1 1    7   27   44 o   27.073   7.6522   10.401   6.3359   12.337   8.8529   8.3694   9.0719   28.633   10.987   25.512   10.654 3.121231 15.30438 
1 1 1    7   27   45 o   38.168   7.6902   23.140   6.6126   14.566   8.9724   33.334   9.7832   29.248   11.108   47.088   10.638 -17.83996 15.38031 
1 1 1    7   28    0 f  187.628   1.9244  352.688   7.2133  344.270   10.310  360.758   10.095  185.427   2.7815  189.829   2.6603 0.000000 0.000000 
1 1 1    7   28    1 f  210.927   1.5539  444.760   6.4305  442.812   8.3131  447.663   10.147  210.367   1.9759  211.486   2.3989 -1.118896 3.107885 
1 1 1    7   28    2 o  191.818   1.3507  368.150   5.1818  368.915   7.3304  367.387   7.3259  192.017   1.9088  191.619   1.9116 0.3983459 2.701416 
1 1 1    7   28    3 o   72.984   1.9791   53.133   2.8739   51.491   3.8473   55.205   4.3227   71.717   2.6823   74.251   2.9109 -2.533691 3.958267 
1 1 1    7   28    4 o  209.435   1.5637  438.927   6.4253  439.175   10.123  438.760   8.3152  209.469   2.4162  209.401   1.9855 0.6776428E-01 3.127354 
1 1 1    7   28    5 o   65.740   1.8271   43.511   2.3416   44.418   3.0108   42.122   3.7253   66.620   2.2597   64.860   2.8718 1.760345 3.654218 
1 1 1    7   28    6 o   44.067   2.2004   19.622   1.9199   21.078   2.6029   17.884   2.8432   45.882   2.8365   42.251   3.3647 3.630371 4.400780 
1 1 1    7   28    7 o  159.885   1.3232  255.438   4.2039  252.867   5.6212  258.700   6.3324  158.978   1.7679  160.791   1.9692 -1.813293 2.646334 
1 1 1    7   28    8 o   44.238   2.5007   19.730   2.0293   19.914   2.4328   19.310   3.6791   44.597   2.7275   43.879   4.1923 0.7178421 5.001449 
1 1 1    7   28    9 f  154.515   1.8036  239.771   5.3257  236.438   8.9366  241.607   6.6321  153.653   2.9081  155.376   2.1342 -1.722931 3.607164 
1 1 1    7   28   10 o  124.362   1.8917  155.572   4.4955  152.442   7.5324  157.303   5.6027  123.362   3.0530  125.363   2.2346 -2.001564 3.783388 
1 1 1    7   28   11 o   35.457   4.7481   12.934   3.2249   14.627   4.9030   11.643   4.2813   37.506   6.7852   33.408   6.6436 4.098816 9.496167 
1 1 1    7   28   12 o  145.150   2.4392   0.0000   0.0000  ?   ?   210.935   7.0810  ?   ?   145.150   2.4392      ?      ? 
1 1 1    7   28   13 o   72.775   2.5285   52.719   3.4896   54.285   6.0152   51.925   4.2842   73.554   4.0890   71.995   2.9754 1.559517 5.056911 
1 1 1    7   28   14 f  162.942   2.0092  266.235   6.5240  262.173   9.6031  269.716   8.8908  161.774   2.9680  164.109   2.7088 -2.334854 4.018314 
1 1 1    7   28   15 o  161.121   2.3509  262.185   6.3358  256.551   13.251  263.855   7.2138  159.889   4.1439  162.354   2.2216 -2.464279 4.701864 
1 1 1    7   28   16 o  100.638   2.5809   0.0000   0.0000  ?   ?   101.430   5.1947  ?   ?   100.638   2.5809      ?      ? 
1 1 1    7   28   17 o  290.611   2.1758  849.368   12.066  836.731   20.304  856.269   15.003  288.834   3.5148  292.389   2.5656 -3.555359 4.351550 
1 1 1    7   28   18 o  118.318   2.1038  142.847   4.7044  132.287   7.9425  148.554   5.8388  114.842   3.4580  121.794   2.3970 -6.952164 4.207556 
1 1 1    7   28   19 o  147.169   1.9472  218.633   5.4617  211.616   9.1725  222.488   6.7982  145.280   3.1568  149.059   2.2804 -3.778412 3.894312 
1 1 1    7   28   20 o  101.598   2.2310  104.698   4.2674   99.935   7.3221  107.147   5.2515   99.778   3.6692  103.418   2.5390 -3.639908 4.461977 
1 1 1    7   28   21 o  197.982   2.5404  398.160   8.1429  385.644   17.760  401.492   9.1627  195.754   4.5363  200.210   2.2883 -4.456085 5.080806 
1 1 1    7   28   22 o  133.107   2.0644  177.012   5.1865  179.723   8.9969  175.663   6.3474  133.805   3.3619  132.410   2.3969 1.395767 4.128876 
1 1 1    7   28   23 o  114.283   2.3641  130.689   5.3715  134.820   8.1004  127.446   7.1761  115.869   3.4955  112.696   3.1838 3.172913 4.728138 
1 1 1    7   28   24 o  170.426   2.0892  287.465   6.9341  307.556   11.326  275.420   8.7697  175.080   3.2346  165.772   2.6451 9.307434 4.178444 
1 1 1    7   28   25 o   53.038   4.0847   27.921   4.2408   31.385   6.8796   25.798   5.3857   55.582   6.1887   50.494   5.3330 5.088142 8.169463 
1 1 1    7   28   26 o   90.028   2.8126   83.235   4.9512   71.730   7.5058   92.099   6.5878   84.333   4.4500   95.724   3.4411 -11.39017 5.625289 
1 1 1    7   28   27 o  100.958   2.5318  103.424   4.9939   98.168   7.8488  106.999   6.4733   98.713   3.9756  103.202   3.1362 -4.488647 5.063687 
1 1 1    7   28   28 o   81.102   3.0621   65.904   4.7805   68.193   7.9792   64.622   5.9707   82.095   4.8598   80.110   3.7266 1.985039 6.124124 
1 1 1    7   28   29 o  152.109   2.2289  228.572   6.5260  247.271   11.003  218.424   8.1057  156.727   3.5102  147.490   2.7479 9.235947 4.457803 
1 1 1    7   28   30 o   31.394   4.9716   9.6065   2.8807   7.8667   3.4496   13.615   5.2362   27.166   6.4391   35.622   7.5767 -8.455725 9.943213 
1 1 1    7   28   31 o  124.721   1.8091  155.086   4.3384  151.843   5.4075  160.943   7.2677  122.990   2.1983  126.451   2.8737 -3.461456 3.618132 
1 1 1    7   28   32 o   17.348   4.8642   1.8486   2.5003   1.7740   3.3920   1.9372   3.7000   16.985   6.7298   17.710   7.0251 -0.7251606 9.728430 
1 1 1    7   28   33 o   24.647   5.5851   5.8334   2.9655   4.5746   3.5883   8.5450   5.2667   21.304   7.1415   27.990   8.5892 -6.686054 11.17029 
1 1 1    7   28   34 o   73.402   2.0960   54.462   3.0730   57.973   4.3643   51.011   4.3276   75.770   2.8800   71.034   3.0462 4.736145 4.192052 
1 1 1    7   28   35 o   33.118   4.4089   11.675   2.7775   10.673   3.5995   13.151   4.3667   31.460   5.9378   34.777   6.5190 -3.317175 8.817859 
1 1 1    7   28   36 o   68.973   2.8437   49.289   3.8394   46.264   5.9695   51.423   5.0141   66.949   4.4582   70.997   3.5312 -4.047501 5.687305 
1 1 1    7   28   37 o   27.110   7.0032   7.2601   4.1687   8.7104   9.6860   6.9304   4.6184   29.172   11.428   25.048   8.0988 4.123512 14.00648 
1 1 1    7   28   38 o   41.409   7.3377   20.503   5.5110   23.990   10.889   19.302   6.3897   42.019   12.225   40.798   8.1190 1.221264 14.67537 
1 1 1    7   28   39 o   21.751   9.7650   0.1591   8.8473   0.1591   8.8473  ?   ?    21.751   9.7650  ?   ?       ?      ? 
1 1 1    7   28   40 o   22.318   6.9278   0.8883   6.0605   6.8229   9.0980  -3.8460   8.1259   25.898   10.733   18.738   8.7623 7.160038 13.85567 
1 1 1    7   28   41 o   24.397   7.1287   3.5136   6.3765  -6.2133   8.9719   13.442   9.0642   18.301   8.7491   30.494   11.257 -12.19233 14.25745 
1 1 1    7   28   42 o   46.450   6.7173   29.770   6.8536   10.388   9.4655   51.128   9.9365   27.377   11.090   65.524   7.5824 -38.14668 13.43460 
1 1 1    7   28   43 o   23.921   7.4209   5.5633   6.8103   5.1716   10.301   5.8674   9.0770   23.965   10.653   23.876   10.334 0.8907509E-01 14.84190 
1 1 1    7   28   44 f   25.970   7.6041   9.4873   6.4752   8.0814   9.0020   10.994   9.3209   24.916   10.519   27.024   10.983 -2.108044 15.20816 
1 1 1    7   29    0 o  262.144   2.2201  688.132   11.634  682.232   16.561  693.881   16.348  261.030   3.1733  263.257   3.1058 0.000000 0.000000 
1 1 1    7   29    1 o  313.089   1.9202  981.949   11.864  984.602   15.572  978.278   18.316  313.625   2.4826  312.554   2.9300 1.071106 3.840356 
1 1 1    7   29    2 o  247.953   1.5206  615.284   7.5407  615.899   10.629  614.661   10.700  248.079   2.1422  247.828   2.1587 0.2507477 3.041240 
1 1 1    7   29    3 o  311.239   1.9151  968.378   11.730  961.518   15.257  978.297   18.345  309.926   2.4614  312.551   2.9347 -2.625549 3.830279 
1 1 1    7   29    4 o   59.525   1.8070   35.034   2.1335   32.245   2.8066   38.852   3.2839   56.755   2.4726   62.295   2.6358 -5.539482 3.613985 
1 1 1    7   29    5 o  150.913   1.2898  227.898   3.8920  233.657   5.5126  222.174   5.4958  152.815   1.8037  149.010   1.8441 3.804169 2.579525 
1 1 1    7   29    6 o  185.154   1.5019  344.645   5.4266  350.365   6.9814  335.915   8.6255  187.121   1.8655  183.187   2.3543 3.933716 3.003772 
1 1 1    7   29    7 f  391.824   2.0823  1537.57   16.317  1555.95   23.251  1519.74   22.903  394.130   2.9497  389.519   2.9399 4.611511 4.164618 
1 1 1    7   29    8 o  111.436   1.5678  122.832   3.3123  119.819   4.0561  128.865   5.7388  109.425   1.8534  113.447   2.5293 -4.022507 3.135631 
1 1 1    7   29    9 o  302.544   2.3086  916.075   13.677  923.196   21.710  911.390   17.612  303.453   3.5772  301.635   2.9194 1.817719 4.617252 
1 1 1    7   29   10 o  113.423   2.0651  130.122   4.5781  122.602   7.1738  135.290   5.9465  110.608   3.2429  116.237   2.5579 -5.628967 4.130275 
1 1 1    7   29   11 o  222.754   1.9112  500.740   8.1760  482.986   13.489  511.051   10.280  219.561   3.0718  225.947   2.2748 -6.385681 3.822372 
1 1 1    7   29   12 o  192.701   2.5623  365.201   7.6256  383.624   18.065  361.206   8.4118  195.442   4.6215  189.960   2.2141 5.482162 5.124529 
1 1 1    7   29   13 o  104.958   2.1263  109.144   4.2152  114.074   7.3524  106.731   5.1447  106.673   3.4462  103.244   2.4915 3.429382 4.252558 
1 1 1    7   29   14 o   57.109   4.1487   33.912   4.3666   30.057   7.6301   35.790   5.3247   54.527   6.9967   59.692   4.4601 -5.165852 8.297389 
1 1 1    7   29   15 o  107.442   2.1190  115.745   4.2799  115.514   7.4524  115.859   5.2280  107.322   3.4720  107.562   2.4302 -0.2394714 4.237982 
1 1 1    7   29   16 o  103.306   2.1314  104.979   4.2552  114.529   7.1179   99.667   5.3082  106.869   3.3302   99.744   2.6609 7.124268 4.262738 
1 1 1    7   29   17 o  117.450   2.0559  138.787   4.6040  136.449   7.7574  140.059   5.7203  116.644   3.3253  118.257   2.4186 -1.612885 4.111834 
1 1 1    7   29   18 o  149.732   1.9848  223.434   5.5920  228.351   9.7766  221.043   6.8173  150.896   3.2395  148.568   2.2943 2.328201 3.969686 
1 1 1    7   29   19 o   25.531   5.8176   6.6603   3.3582   4.1138   6.0041   7.8196   4.0511   23.790   9.0713   27.273   7.2861 -3.482544 11.63513 
1 1 1    7   29   20 o  179.439   1.9435  320.387   6.5884  330.006   11.448  315.623   8.0564  181.368   3.1559  177.510   2.2693 3.858505 3.887079 
1 1 1    7   29   21 o   96.151   2.3786   93.951   4.3891   88.629   7.2063   97.090   5.5339   93.903   3.8371   98.399   2.8120 -4.496025 4.757153 
1 1 1    7   29   22 o  182.895   1.9776  337.536   6.8924  328.120   11.593  342.684   8.5719  180.835   3.2053  184.954   2.3173 -4.118576 3.955273 
1 1 1    7   29   23 o   62.339   3.6486   39.398   4.5189   37.278   6.6764   41.191   6.1387   60.746   5.4953   63.931   4.8010 -3.185295 7.297166 
1 1 1    7   29   24 o  103.745   2.4614  108.566   4.9576  106.628   8.0027  109.773   6.3153  102.923   3.8877  104.566   3.0198 -1.642334 4.922716 
1 1 1    7   29   25 o  126.610   2.2941  161.015   5.7235  161.145   8.8904  160.922   7.4797  126.605   3.5111  126.616   2.9537 -0.1078796E-01 4.588233 
1 1 1    7   29   26 o  117.096   2.3006  135.806   5.0759  143.757   8.9204  131.998   6.1727  119.501   3.7323  114.692   2.6910 4.808907 4.601292 
1 1 1    7   29   27 o  219.242   2.7224  478.278   9.3491  493.992   21.633  474.668   10.367  220.928   4.8958  217.557   2.3827 3.370132 5.444848 
1 1 1    7   29   28 f   60.199   3.7018   38.780   3.9897   32.035   7.1604   41.817   4.8047   55.977   6.3959   64.422   3.7291 -8.445210 7.403594 
1 1 1    7   29   29 o  187.911   2.9389  354.582   10.234  363.414   18.410  350.632   12.311  189.216   4.8648  186.607   3.2987 2.608505 5.877726 
1 1 1    7   29   30 o   73.906   2.8440   55.066   4.1894   58.335   6.2448   52.390   5.6493   75.869   4.1155   71.942   3.9263 3.926765 5.687965 
1 1 1    7   29   31 o  100.590   2.6356  102.581   5.1877  103.120   6.6911  101.770   8.2138  101.052   3.3108  100.128   4.1017 0.9241943 5.271113 
1 1 1    7   29   32 o  104.240   1.9308  109.137   3.8581  108.255   4.8050  110.737   6.4727  103.761   2.3154  104.719   3.0905 -0.9588699 3.861657 
1 1 1    7   29   33 o   61.361   2.3685   38.223   2.8969   41.774   4.0956   34.668   4.0981   64.256   3.1870   58.465   3.5047 5.790276 4.737062 
1 1 1    7   29   34 o   40.286   5.1730   17.730   3.9937   16.604   5.3286   19.173   6.0324   38.902   7.1134   41.671   7.5126 -2.769142 10.34601 
1 1 1    7   29   35 o   28.911   5.6453   9.0834   3.3841   12.515   5.3077   6.7330   4.3928   33.103   8.0771   24.718   7.8892 8.385658 11.29064 
1 1 1    7   29   36 o   30.946   6.9710   11.225   4.8474   11.186   7.1447   11.259   6.5985   30.896   10.077   30.996   9.6350 -0.9991646E-01 13.94203 
1 1 1    7   29   37 o   16.299   5.5151  -8.1497   5.2047 -17.6988   9.0610  -3.4477   6.3582   15.540   7.7089   17.059   7.8890 -1.518614 11.03010 
1 1 1    7   29   38 o   37.184   7.8346   18.425   6.5144   12.960   9.1410   24.064   9.2862   31.463   11.336   42.905   10.817 -11.44244 15.66921 
1 1 1    7   29   39 o   36.435   11.613   18.551   9.5205   18.551   9.5205  ?   ?    36.435   11.613  ?   ?       ?      ? 
1 1 1    7   29   40 o   23.450   7.1179   4.2508   6.0849   1.3744   8.7108   6.9920   8.5036   21.660   9.7076   25.240   10.413 -3.579742 14.23579 
1 1 1    7   29   41 o   25.634   10.526   0.0000   0.0000  ?   ?    8.1386   8.6506  ?   ?    25.634   10.526      ?      ? 
1 1 1    7   29   42 o   26.778   7.4309   8.3119   6.3899   0.5203   8.8355   16.856   9.2524   20.772   9.4807   32.783   11.445 -12.01084 14.86172 
1 1 1    7   29   43 o   18.435   6.1359  -6.0791   6.1927   3.0906   8.6340 -15.7942   8.8871   21.857   9.7335   15.014   7.4738 6.842443 12.27186 
1 1 1    7   30    0 o   29.591   5.7146   10.484   2.9247   12.196   4.3136   9.0268   3.9789   32.487   7.6499   26.696   8.4915 0.000000 0.000000 
1 1 1    7   30    1 o   28.403   4.1776   8.3619   2.2785   8.9284   3.4781   7.9361   3.0156   29.224   6.1452   27.583   5.6610 1.640453 8.355262 
1 1 1    7   30    2 o  158.061   1.4294  249.360   4.4696  254.536   6.8764  245.574   5.8816  159.468   2.1560  156.653   1.8773 2.815140 2.858784 
1 1 1    7   30    3 o  235.786   1.4899  556.443   7.0255  556.618   9.8954  556.265   9.9763  235.824   2.0981  235.748   2.1159 0.7655334E-01 2.979733 
1 1 1    7   30    4 o  259.434   1.7128  673.775   8.7485  673.422   11.408  674.278   13.631  259.378   2.1991  259.489   2.6266 -0.1112366 3.425636 
1 1 1    7   30    5 o  324.582   2.1469  1055.34   13.936  1041.19   19.577  1069.88   19.842  322.376   3.0363  326.788   3.0359 -4.411774 4.293701 
1 1 1    7   30    6 o  132.140   1.2884  174.677   3.4024  184.107   4.8568  165.589   4.7679  135.642   1.7903  128.637   1.8532 7.005264 2.576735 
1 1 1    7   30    7 o  264.735   1.5871  701.593   8.4026  706.511   11.852  696.624   11.915  265.669   2.2306  263.801   2.2583 1.868683 3.174146 
1 1 1    7   30    8 o   76.029   1.5378   58.045   2.3309   61.549   3.2394   54.284   3.3564   78.419   2.0655   73.639   2.2789 4.779922 3.075649 
1 1 1    7   30    9 o   74.159   2.4645   56.222   3.4748   51.457   5.7739   58.927   4.3509   71.616   4.0312   76.702   2.8362 -5.085335 4.928946 
1 1 1    7   30   10 o  181.620   1.8512  331.165   6.4258  327.456   10.787  333.204   8.0000  180.791   2.9834  182.448   2.1924 -1.656830 3.702338 
1 1 1    7   30   11 o   18.026   5.7747  -1.9318   3.7557  -4.8780   8.2319  -1.1574   4.2206   20.325   9.2425   15.727   6.9257 4.598427 11.54944 
1 1 1    7   30   12 o   49.341   4.1895   26.378   3.5621   20.803   6.7032   28.572   4.2049   45.325   7.3946   53.357   3.9404 -8.032017 8.378951 
1 1 1    7   30   13 o  134.187   2.5015  184.234   6.3611  168.807   10.646  192.800   7.9329  129.659   4.1053  138.714   2.8595 -9.054626 5.003024 
1 1 1    7   30   14 o  179.455   1.9019  325.567   6.5474  312.029   10.811  333.408   8.2278  176.434   3.0638  182.477   2.2545 -6.043457 3.803896 
1 1 1    7   30   15 o  208.864   1.9568  436.755   7.7489  438.237   13.282  435.990   9.5411  209.067   3.1764  208.662   2.2863 0.4049072 3.913620 
1 1 1    7   30   16 f  128.323   1.9454  165.675   4.8515  162.129   7.8053  167.907   6.1932  127.167   3.0689  129.479   2.3916 -2.311363 3.890736 
1 1 1    7   30   17 o  170.220   1.9402  292.720   6.2839  282.696   10.584  298.176   7.8091  167.891   3.1522  172.548   2.2629 -4.657043 3.880317 
1 1 1    7   30   18 o   71.968   2.7936   52.289   3.8245   51.267   6.4694   52.839   4.7418   71.369   4.5324   72.568   3.2672 -1.198593 5.587195 
1 1 1    7   30   19 o  224.623   2.0050  507.683   8.5723  500.197   14.504  511.702   10.627  223.250   3.2485  225.996   2.3511 -2.745651 4.010041 
1 1 1    7   30   20 o   61.457   4.4061   40.308   4.1887   35.048   9.4010   41.611   4.6788   58.554   8.0276   64.360   3.6349 -5.805557 8.812164 
1 1 1    7   30   21 o  273.230   2.5415   0.0000   0.0000  ?   ?   748.080   13.888  ?   ?   273.230   2.5415      ?      ? 
1 1 1    7   30   22 o   55.536   4.0473   30.414   4.4323   38.403   6.8952   24.789   5.7861   61.604   5.5964   49.468   5.8483 12.13586 8.094628 
1 1 1    7   30   23 o  161.650   2.1425  259.904   6.7402  272.830   10.987  252.102   8.5350  164.775   3.3338  158.526   2.6920 6.249329 4.285003 
1 1 1    7   30   24 o  128.917   2.2898  164.416   5.7416  177.694   9.4280  156.588   7.2388  132.931   3.5462  124.903   2.8978 8.028717 4.579586 
1 1 1    7   30   25 o   27.219   6.0558   7.8750   3.7946   3.8380   6.5449   9.9190   4.6572   23.963   9.3924   30.474   7.6469 -6.511501 12.11168 
1 1 1    7   30   26 o   87.324   3.2613   67.706   4.5879   93.789   10.900   62.089   5.0578   96.058   5.6735   78.589   3.2178 17.46911 6.522505 
1 1 1    7   30   27 o   42.604   5.5200   19.231   4.5198   20.416   6.6705   18.224   6.1456   43.811   7.9016   41.398   7.7101 2.413315 11.03999 
1 1 1    7   30   28 o   78.705   2.9723   62.536   4.4927   63.098   7.4928   62.221   5.6137   78.856   4.7510   78.554   3.5732 0.3023529 5.944670 
1 1 1    7   30   29 o   95.432   2.6477   90.539   4.8922   98.269   8.1337   86.157   6.1236   98.453   4.1307   92.411   3.3133 6.042274 5.295340 
1 1 1    7   30   30 o   96.430   2.6049   94.391   4.8573   93.051   7.9228   95.198   6.1483   95.727   4.1382   97.132   3.1649 -1.404510 5.209768 
1 1 1    7   30   31 o   39.169   4.8849   16.182   3.7394   17.893   5.5924   14.798   5.0290   41.338   6.7643   37.000   7.0494 4.338131 9.769877 
1 1 1    7   30   32 f   47.569   4.0178   23.091   3.7905   27.412   5.7831   19.836   5.0189   51.425   5.6228   43.713   5.7407 7.712040 8.035640 
1 1 1    7   30   33 o   29.867   5.8015   9.7633   3.8801   4.5444   5.3891   15.381   5.5911   22.635   8.6048   37.100   7.7837 -14.46551 11.60299 
1 1 1    7   30   34 o   37.839   4.8668   16.515   3.3751   12.531   5.5246   18.887   4.2631   33.039   8.3518   42.639   4.9991 -9.600365 9.733619 
1 1 1    7   30   35 o   74.323   3.6088   57.295   5.3546   61.337   7.8560   53.788   7.3179   76.755   5.1176   71.892   5.0895 4.863350 7.217521 
1 1 1    7   30   36 o   43.737   6.8053   20.433   5.3913   31.379   10.195   16.184   6.3521   50.456   10.455   37.017   8.7144 13.43895 13.61066 
1 1 1    7   30   37 o   51.677   6.5815   33.986   5.7476   27.691   10.770   36.493   6.7963   45.146   11.798   58.209   5.8378 -13.06340 13.16300 
1 1 1    7   30   38 o   25.455   10.658   5.9024   9.1148   5.9024   9.1148  ?   ?    25.455   10.658  ?   ?       ?      ? 
1 1 1    7   30   39 o   39.723   8.0143   22.376   6.6801   24.433   9.7191   20.534   9.1968   41.496   11.376   37.951   11.292 3.545605 16.02858 
1 1 1    7   30   40 o   31.363   7.9547   14.713   6.3655   16.589   9.1708   12.970   8.8426   32.986   11.406   29.741   11.091 3.245462 15.90934 
1 1 1    7   30   41 o   23.186   9.9855   0.0000   0.0000  ?   ?    5.0535   8.3958  ?   ?    23.186   9.9855      ?      ? 
1 1 1    7   30   42 f   23.729   7.0889  -0.2348   6.5805   16.753   10.210 -12.3054   8.6065   31.836   11.909   15.622   7.6936 16.21360 14.17775 
1 1 1    7   30   43 o   19.455   6.4150  -0.0961   6.1874   2.2208   8.4426  -2.7846   9.0943   20.353   9.2830   18.557   8.8563 1.795404 12.82999 
1 1 1    7   31    0 o  499.146   3.6306  2497.10   36.213  2546.59   52.317  2451.57   50.175  503.875   5.1927  494.416   5.0754 0.000000 0.000000 
1 1 1    7   31    1 o  101.457   1.4363  102.971   2.9114  109.708   4.1665   96.543   4.0699  104.700   1.9897   98.214   2.0720 6.485931 2.872641 
1 1 1    7   31    2 o  364.504   1.9800  1330.73   14.435  1332.15   20.429  1329.31   20.399  364.699   2.8007  364.310   2.7996 0.3890076 3.960061 
1 1 1    7   31    3 o   82.947   1.6970   67.936   2.7900   75.915   4.3119   62.189   3.6592   87.076   2.4760   78.817   2.3213 8.258095 3.393950 
1 1 1    7   31    4 o  158.074   1.3232  250.068   4.1830  251.361   5.8844  248.747   5.9472  158.488   1.8564  157.661   1.8861 0.8278961 2.646440 
1 1 1    7   31    5 o   68.694   2.1141   47.443   2.8135   46.590   4.5675   47.964   3.5715   68.179   3.3496   69.209   2.5803 -1.030670 4.228209 
1 1 1    7   31    6 o  172.961   1.4075  299.337   4.8363  298.854   6.4745  299.948   7.2744  172.811   1.8733  173.111   2.1011 -0.2995911 2.814915 
1 1 1    7   31    7 o  115.344   2.5718  124.482   3.8289  121.894   4.0579  145.488   11.560  110.366   1.8384  120.322   4.8039 -9.956001 5.143661 
1 1 1    7   31    8 f  184.842   1.3534  341.986   5.0024  348.553   7.0698  335.403   7.0791  186.621   1.8942  183.064   1.9335 3.557343 2.706702 
1 1 1    7   31    9 o   55.563   3.2307   32.310   3.3896   26.618   5.5205   35.755   4.2943   51.420   5.3680   59.706   3.5963 -8.285526 6.461345 
1 1 1    7   31   10 o   42.750   4.3475   20.127   3.2799   14.813   5.4945   23.069   4.0881   37.576   7.5770   47.924   4.2652 -10.34844 8.695019 
1 1 1    7   31   11 o  181.797   2.2175  333.911   7.0331  325.997   13.823  336.675   8.1695  180.221   3.8351  183.373   2.2276 -3.151566 4.435092 
1 1 1    7   31   12 o   36.890   4.9164   14.451   3.3774   12.652   5.6098   15.474   4.2299   34.589   8.2195   39.190   5.3965 -4.601654 9.832775 
1 1 1    7   31   13 o  120.280   2.4284  145.316   5.8078  146.994   7.8286  143.262   8.6612  121.075   3.2330  119.486   3.6243 1.588669 4.856748 
1 1 1    7   31   14 o   99.359   2.2719   97.962   4.3230  102.570   7.3248   95.499   5.3551  101.094   3.6227   97.623   2.7428 3.471687 4.543894 
1 1 1    7   31   15 o  113.622   2.1117  128.943   4.5484  130.999   7.8219  127.892   5.5908  114.257   3.4229  112.987   2.4741 1.269920 4.223454 
1 1 1    7   31   16 o  140.255   1.9769  195.238   5.2869  203.641   9.0361  190.865   6.5193  142.477   3.1711  138.032   2.3615 4.444580 3.953780 
1 1 1    7   31   17 o   99.200   2.2675   97.668   4.3344  102.728   7.2469   94.850   5.4084  101.136   3.5827   97.264   2.7803 3.871902 4.534958 
1 1 1    7   31   18 o  167.239   1.9583  279.854   6.3106  282.613   10.453  278.272   7.9157  167.827   3.1143  166.651   2.3749 1.176331 3.916554 
1 1 1    7   31   19 f  207.337   2.0283  430.781   7.9581  431.794   13.689  430.263   9.7807  207.432   3.2996  207.242   2.3597 0.1907349 4.056540 
1 1 1    7   31   20 o   74.449   2.9336   55.537   4.1208   56.405   7.1517   55.106   5.0418   74.812   4.7798   74.087   3.4026 0.7250595 5.867258 
1 1 1    7   31   21 o  154.259   2.0266  241.022   5.9742  231.102   9.9484  246.616   7.4713  151.670   3.2796  156.849   2.3817 -5.179001 4.053197 
1 1 1    7   31   22 o  115.079   2.5650  132.291   5.8813  143.734   8.7962  123.040   7.9091  119.540   3.6792  110.619   3.5749 8.921364 5.129971 
1 1 1    7   31   23 o   74.341   3.1813   54.546   4.6243   61.552   7.5326   50.309   5.8581   78.035   4.8264   70.648   4.1460 7.387047 6.362632 
1 1 1    7   31   24 o  102.676   2.3979  105.592   4.7278  107.572   7.9098  104.491   5.8972  103.343   3.8270  102.010   2.8905 1.332733 4.795895 
1 1 1    7   31   25 o   65.770   3.3594   43.316   4.3713   46.742   6.7907   40.893   5.7121   67.927   4.9985   63.614   4.4897 4.313187 6.718814 
1 1 1    7   31   26 o  124.813   2.2496  157.429   5.2662  154.539   9.1678  158.852   6.4334  123.826   3.7019  125.800   2.5570 -1.973579 4.499128 
1 1 1    7   31   27 o   16.685   5.4108  -3.1096   3.7231  -2.8550   6.8506  -3.2163   4.4352   18.968   8.5502   14.403   6.6334 4.564311 10.82162 
1 1 1    7   31   28 o  120.184   3.0856  149.618   6.2201  141.333   12.801  152.178   7.1166  117.436   5.4503  122.931   2.8946 -5.494942 6.171225 
1 1 1    7   31   29 o   58.628   3.4865   36.090   3.7598   32.549   6.6107   37.784   4.5711   56.175   5.8840   61.081   3.7418 -4.905724 6.972966 
1 1 1    7   31   30 f   67.279   3.3263   45.808   4.4252   49.556   6.8900   43.177   5.7735   69.513   4.9559   65.046   4.4380 4.467010 6.652592 
1 1 1    7   31   31 o   25.698   6.0337   6.6858   3.4445   8.1853   6.0600   5.9702   4.1866   27.620   9.2806   23.777   7.7131 3.842522 12.06742 
1 1 1    7   31   32 o   17.161   5.4954  -3.0328   4.1242   0.3086   6.0847  -5.8724   5.6092   19.498   8.4501   14.825   7.0279 4.672506 10.99072 
1 1 1    7   31   33 o   26.887   5.5275   7.4926   3.9564   14.404   5.2602  -1.5115   6.0038   35.824   7.5752   17.950   8.0517 17.87333 11.05503 
1 1 1    7   31   34 o   46.310   5.2964   23.860   4.6983   19.381   6.7243   28.133   6.5674   41.200   8.4512   51.419   6.3862 -10.21896 10.59272 
1 1 1    7   31   35 o   41.944   5.8838   20.340   4.7556   20.537   6.9097   20.163   6.5552   42.006   8.5217   41.883   8.1152 0.1226082 11.76755 
1 1 1    7   31   36 o   23.281   6.8166   4.2822   5.2394   0.2483   9.0944   6.2862   6.4101   22.108   9.9134   24.455   9.3590 -2.346807 13.63329 
1 1 1    7   31   37 o   28.271   7.7497   9.5691   6.3120   7.7922   9.2552   11.114   8.6304   26.941   10.946   29.601   10.973 -2.660423 15.49938 
1 1 1    7   31   38 o   23.309   10.556   1.5830   10.560   1.5830   10.560  ?   ?    23.309   10.556  ?   ?       ?      ? 
1 1 1    7   31   39 o   31.866   8.0092   15.263   6.4631   13.329   9.1861   17.160   9.0949   30.035   11.284   33.697   11.369 -3.661364 16.01839 
1 1 1    7   31   40 o   24.661   7.4431   6.5551   6.6371   2.8022   10.259   9.2565   8.7040   22.926   10.392   26.396   10.659 -3.469852 14.88612 
1 1 1    7   31   41 o   26.664   10.755   0.0000   0.0000  ?   ?    9.9403   8.8474  ?   ?    26.664   10.755      ?      ? 
1 1 1    7   31   42 f   21.736   6.8004   3.0634   6.0478   8.8650   8.7707  -2.1956   8.3505   24.986   10.458   18.487   8.6956 6.498949 13.60074 
1 1 1    7   32    0 o   61.410   3.0016   38.782   3.6026   34.255   5.3116   42.638   4.9026   57.907   4.6447   64.914   3.8034 0.000000 0.000000 
1 1 1    7   32    1 o   44.173   2.8207   19.554   2.4419   19.722   3.8666   19.443   3.1495   44.314   4.3627   44.031   3.5765 0.2834129 5.641305 
1 1 1    7   32    2 o  101.734   1.4530  103.596   2.9561  103.489   4.1447  103.707   4.2172  101.681   2.0381  101.787   2.0716 -0.1055984 2.906087 
1 1 1    7   32    3 o   68.640   1.9636   47.521   2.6412   48.914   3.4376   45.514   4.1266   69.890   2.4593   67.391   3.0617 2.498825 3.927112 
1 1 1    7   32    4 o  146.289   1.3988  214.516   4.0745  217.746   5.5325  210.687   6.0232  147.501   1.8754  145.077   2.0759 2.424149 2.797577 
1 1 1    7   32    5 o   52.920   2.2626   28.333   2.3636   29.995   3.1578   26.215   3.5642   54.713   2.8858   51.126   3.4857 3.587585 4.525269 
1 1 1    7   32    6 o  123.684   1.6043  153.960   3.8449  149.927   6.2256  156.446   4.8887  122.348   2.5442  125.020   1.9552 -2.672195 3.208697 
1 1 1    7   32    7 o  102.685   1.6513  105.085   3.1871  104.133   3.8828  107.050   5.5798  101.999   1.9033  103.371   2.6989 -1.371666 3.302574 
1 1 1    7   32    8 o  190.626   1.4768  363.124   5.5954  369.577   8.4286  358.039   7.4819  192.126   2.1935  189.125   1.9780 3.001328 2.953657 
1 1 1    7   32    9 f  235.762   1.7965  557.109   8.3878  554.292   12.773  559.245   11.122  235.210   2.7152  236.315   2.3533 -1.104401 3.593035 
1 1 1    7   32   10 o   86.134   3.0927   73.585   4.1246   76.121   9.6971   73.025   4.5574   86.892   5.5799   85.375   2.6691 1.517303 6.185438 
1 1 1    7   32   11 o  214.933   1.9545  461.486   7.9870  467.540   13.642  458.328   9.8520  215.934   3.1589  213.932   2.3026 2.002121 3.909037 
1 1 1    7   32   12 o   65.866   3.2419   43.906   4.2436   40.413   6.1931   46.997   5.8263   63.355   4.8876   68.377   4.2604 -5.022213 6.483841 
1 1 1    7   32   13 o  100.116   2.2551  100.798   4.2573   99.772   7.3520  101.315   5.2219   99.680   3.6878  100.552   2.5966 -0.8721313 4.510217 
1 1 1    7   32   14 o   59.166   3.2912   35.770   3.7154   33.443   6.1617   37.100   4.6572   57.566   5.3519   60.766   3.8321 -3.200790 6.582418 
1 1 1    7   32   15 o   48.103   4.0701   23.081   3.8215   24.829   6.2071   22.015   4.8495   49.499   6.2700   46.707   5.1915 2.792027 8.140240 
1 1 1    7   32   16 o   77.405   2.7234   59.007   4.0179   64.195   6.9351   56.386   4.9296   79.860   4.3420   74.949   3.2886 4.910698 5.446840 
1 1 1    7   32   17 o  103.810   2.2769  108.015   4.5463  108.546   7.5531  107.713   5.6931  103.963   3.6326  103.658   2.7461 0.3048782 4.553782 
1 1 1    7   32   18 o  181.393   1.9778  329.808   6.8231  330.130   11.612  329.638   8.4324  181.389   3.2008  181.398   2.3243 -0.9338379E-02 3.955662 
1 1 1    7   32   19 o  107.759   3.2654  122.771   5.4282  108.281   12.290  126.282   6.0502  103.310   5.9483  112.208   2.6960 -8.897774 6.530783 
1 1 1    7   32   20 o   69.217   3.3757   49.594   4.4931   43.455   7.1696   53.563   5.7658   65.494   5.4735   72.939   3.9525 -7.444626 6.751368 
1 1 1    7   32   21 o   56.666   4.8676   34.174   5.0752   21.889   7.1532   46.627   7.2020   45.472   8.1619   67.861   5.3064 -22.38928 9.735245 
1 1 1    7   32   22 o   67.042   3.3921   45.770   4.3581   44.286   7.2240   46.619   5.4645   66.072   5.4668   68.013   4.0172 -1.941742 6.784119 
1 1 1    7   32   23 o   48.094   5.9438   26.266   4.3024   21.324   9.6211   27.501   4.8101   44.026   10.957   52.163   4.6107 -8.137192 11.88757 
1 1 1    7   32   24 o   31.035   5.8232   11.020   4.0813   3.1131   6.6416   15.818   5.1734   23.350   9.3594   38.721   6.9310 -15.37097 11.64634 
1 1 1    7   32   25 o   81.136   2.8207   66.651   4.2511   65.946   7.5486   66.979   5.1445   80.676   4.6784   81.596   3.1524 -0.9206696 5.641347 
1 1 1    7   32   26 f   67.760   3.3109   46.920   4.0759   45.953   7.4983   47.326   4.8559   67.035   5.5928   68.484   3.5453 -1.448334 6.621836 
1 1 1    7   32   27 o   50.055   4.0017   26.098   3.9058   23.963   6.0962   27.585   5.0871   48.125   6.3337   51.986   4.8928 -3.861286 8.003464 
1 1 1    7   32   28 o   70.364   2.9809   49.513   3.9330   52.676   6.9781   48.040   4.7613   71.796   4.8596   68.931   3.4537 2.865364 5.961863 
1 1 1    7   32   29 o   26.016   5.6152   7.7098   3.2514   3.6834   6.0771   9.3246   3.8485   22.727   9.0070   29.305   6.7080 -6.577396 11.23044 
1 1 1    7   32   30 o   66.712   3.1100   44.185   3.9287   49.796   6.9158   41.511   4.7737   69.532   4.9731   63.891   3.7358 5.641048 6.219968 
1 1 1    7   32   31 o   37.213   5.3494   15.372   3.8344   14.271   6.0402   16.116   4.9626   35.359   8.6097   39.068   6.3513 -3.709511 10.69887 
1 1 1    7   32   32 o   60.473   3.5336   37.425   4.1174   40.194   6.9006   35.894   5.1308   61.904   5.5736   59.041   4.3451 2.862473 7.067165 
1 1 1    7   32   33 o   36.771   6.7721   12.704   4.9474   27.220   9.3195   7.0079   5.8379   47.883   10.052   25.658   9.0778 22.22569 13.54411 
1 1 1    7   32   34 o   54.944   4.1522   32.106   4.5555   32.856   6.6599   31.447   6.2450   55.470   6.0031   54.417   5.7381 1.053215 8.304432 
1 1 1    7   32   35 o   25.548   7.0916   6.6797   4.9527   6.9575   9.3323   6.5707   5.8435   26.593   10.929   24.502   9.0401 2.090689 14.18324 
1 1 1    7   32   36 o   65.221   5.1366   50.079   5.8604   41.747   10.675   53.673   7.0114   59.185   9.0184   71.257   4.9198 -12.07202 10.27311 
1 1 1    7   32   37 o   17.979   5.8398  -4.4816   5.3410 -17.5153   9.0505   2.4831   6.6159   15.203   7.5644   20.755   8.8992 -5.551494 11.67969 
1 1 1    7   32   38 o   23.278   10.264   3.9728   9.3045   3.9728   9.3045  ?   ?    23.278   10.264  ?   ?       ?      ? 
1 1 1    7   32   39 o   25.934   7.2604   6.4319   6.4152   16.405   9.1121  -3.3693   9.0334   32.645   11.362   19.223   9.0425 13.42227 14.52075 
1 1 1    7   32   40 o   20.532   9.4182   0.0000   0.0000  ?   ?    0.2219   8.8418  ?   ?    20.532   9.4182      ?      ? 
1 1 1    7   32   41 o   30.140   7.0852   11.289   6.2360  -1.1320   8.5339   25.521   9.1348   19.305   9.0086   40.976   10.938 -21.67176 14.17041 
1 1 1    7   33    0 o  259.079   2.2663  672.448   11.737  670.501   16.758  674.321   16.443  258.706   3.2400  259.452   3.1698 0.000000 0.000000 
1 1 1    7   33    1 o  197.842   1.5134  392.279   5.9543  395.796   8.0244  387.969   8.8822  198.842   2.0178  196.841   2.2562 2.001556 3.026844 
1 1 1    7   33    2 o  206.543   1.6085  426.988   6.6429  439.790   9.4988  414.732   9.2936  209.574   2.2662  203.513   2.2833 6.060226 3.217012 
1 1 1    7   33    3 o  225.469   1.4951  508.052   6.7360  531.351   9.7808  487.031   9.2904  230.377   2.1228  220.562   2.1061 9.815033 2.990294 
1 1 1    7   33    4 o   57.057   2.0979   32.639   2.3932   33.530   3.3780   31.741   3.3910   57.841   2.9201   56.273   3.0130 1.568653 4.195857 
1 1 1    7   33    5 o  181.706   1.3974  330.478   5.0777  337.587   7.2149  323.501   7.1475  183.643   1.9644  179.768   1.9880 3.874207 2.794790 
1 1 1    7   33    6 o  196.482   1.9398  374.857   6.6203  411.074   13.473  363.328   7.6013  202.452   3.3274  190.511   1.9950 11.94119 3.879658 
1 1 1    7   33    7 o   71.424   1.9402   49.910   2.7376   59.696   4.2936   43.207   3.5537   77.182   2.7815   65.667   2.7059 11.51511 3.880482 
1 1 1    7   33    8 o  134.024   1.5197  178.362   3.9914  187.152   6.3792  172.707   5.1168  136.699   2.3333  131.348   1.9478 5.351151 3.039419 
1 1 1    7   33    9 o  122.503   1.5678  150.300   3.7866  150.371   4.9560  150.201   5.8693  122.553   2.0220  122.454   2.3965 0.9886932E-01 3.135567 
1 1 1    7   33   10 o   95.539   2.3016   90.359   4.2098   95.712   7.1562   87.526   5.2058   97.633   3.6649   93.445   2.7855 4.187843 4.603294 
1 1 1    7   33   11 o   62.233   2.9855   39.181   3.5787   38.074   5.8736   39.834   4.5131   61.481   4.7767   62.985   3.5826 -1.504131 5.970958 
1 1 1    7   33   12 o   94.744   2.5225   90.279   4.7692   87.796   6.9218   92.523   6.5805   93.486   3.7020   96.001   3.4273 -2.514587 5.044945 
1 1 1    7   33   13 o  114.558   2.1523  132.519   4.6468  129.055   7.9994  134.282   5.7087  113.358   3.5284  115.758   2.4658 -2.400421 4.304590 
1 1 1    7   33   14 o  115.688   2.1461  134.800   4.7971  132.138   7.8347  136.397   6.0675  114.722   3.4147  116.654   2.6006 -1.931786 4.292227 
1 1 1    7   33   15 o   54.808   3.7098   31.394   3.8297   26.756   6.3392   34.059   4.8059   51.414   6.1648   58.201   4.1287 -6.787270 7.419659 
1 1 1    7   33   16 o   93.577   2.4702   88.528   4.3813   86.002   7.4501   89.863   5.4170   92.487   4.0276   94.667   2.8611 -2.179840 4.940410 
1 1 1    7   33   17 o  131.512   2.1942  174.283   5.6723  170.014   8.8222  177.292   7.4060  130.084   3.3909  132.941   2.7855 -2.856384 4.388319 
1 1 1    7   33   18 f   70.816   3.0548   51.605   4.1204   46.924   6.8014   54.318   5.1790   68.131   4.9914   73.502   3.5231 -5.370697 6.109535 
1 1 1    7   33   19 o  116.460   2.4729  136.275   5.7525  137.859   8.3697  134.856   7.9195  117.087   3.5742  115.832   3.4185 1.254646 4.945807 
1 1 1    7   33   20 o   99.039   2.5565   96.898   4.9629  107.503   8.0033   90.272   6.3260  103.317   3.8732   94.762   3.3378 8.554886 5.113007 
1 1 1    7   33   21 o   53.817   4.0437   28.583   4.2362   33.099   7.0142   25.990   5.3150   56.998   6.1530   50.635   5.2483 6.363503 8.087314 
1 1 1    7   33   22 o   58.028   4.4447   33.767   4.7460   35.907   8.7123   32.865   5.6595   59.093   7.3717   56.963   4.9677 2.129921 8.889311 
1 1 1    7   33   23 o   94.478   2.6037   88.633   4.6290   93.810   8.1534   86.170   5.6232   96.369   4.2303   92.587   3.0367 3.782669 5.207386 
1 1 1    7   33   24 o   56.888   3.7731   32.366   3.9140   34.423   7.3012   31.536   4.6365   57.930   6.3017   55.846   4.1511 2.084515 7.546107 
1 1 1    7   33   25 o   71.891   3.0367   53.022   4.1047   50.625   7.0512   54.251   5.0483   70.466   5.0033   73.317   3.4428 -2.850815 6.073330 
1 1 1    7   33   26 f   74.537   3.0824   55.688   4.5295   61.166   7.1503   52.017   5.8538   77.481   4.6142   71.594   4.0882 5.886642 6.164755 
1 1 1    7   33   27 o   43.273   6.0315   19.149   4.6839   23.588   8.8862   17.442   5.5118   45.667   10.003   40.878   6.7418 4.789238 12.06306 
1 1 1    7   33   28 o   58.894   3.4380   32.713   3.8403   45.147   6.9093   27.154   4.6196   66.231   5.2161   51.557   4.4801 14.67407 6.875970 
1 1 1    7   33   29 o   74.064   3.1931   55.505   4.6593   60.747   7.3681   52.011   6.0145   76.817   4.7959   71.311   4.2171 5.505890 6.386244 
1 1 1    7   33   30 o   31.038   5.7868   11.549   3.8832   5.7849   6.2009   15.268   4.9808   24.710   9.2732   37.365   6.9250 -12.65503 11.57358 
1 1 1    7   33   31 o   28.482   6.1981   8.3924   3.9398   13.722   6.3678   5.0869   5.0149   34.180   9.1364   22.785   8.3782 11.39450 12.39629 
1 1 1    7   33   32 o   47.712   5.5431   23.138   4.3421   29.522   9.3653   21.390   4.9007   50.210   9.6712   45.214   5.4194 4.996120 11.08610 
1 1 1    7   33   33 o   42.526   5.9387   18.246   4.2963   26.596   9.1022   15.853   4.8734   46.683   10.037   38.369   6.3507 8.313816 11.87746 
1 1 1    7   33   34 o   42.747   5.8700   0.0000   0.0000  ?   ?    19.683   5.0186  ?   ?    42.747   5.8700      ?      ? 
1 1 1    7   33   35 o   80.752   4.2132   0.0000   0.0000  ?   ?    67.939   6.8046  ?   ?    80.752   4.2132      ?      ? 
1 1 1    7   33   36 o   27.137   7.6689   8.8598   6.3132   7.6948   8.9848   9.9959   8.8728   26.238   10.743   28.036   10.947 -1.797407 15.33775 
1 1 1    7   33   37 o   38.337   11.529   21.989   9.5526   21.989   9.5526  ?   ?    38.337   11.529  ?   ?       ?      ? 
1 1 1    7   33   38 o   18.638   6.2008  -5.0606   6.0696 -11.5072   8.4330   1.8683   8.7427   15.765   7.7524   21.510   9.6798 -5.745633 12.40151 
1 1 1    7   33   39 o   22.734   7.0160   4.4978   6.0177   4.9421   8.3043   4.0065   8.7325   22.914   9.9005   22.553   9.9439 0.3611565 14.03210 
1 1 1    7   33   40 o   18.709   8.8757   0.0000   0.0000  ?   ?   -3.6295   8.9611  ?   ?    18.709   8.8757      ?      ? 
1 1 1    7   34    0 o   18.876   7.7596   4.6123   4.5190   3.0176   8.5273   5.2351   5.3288   18.817   11.670   18.935   10.230 0.000000 0.000000 
1 1 1    7   34    1 o  198.929   1.5314  396.034   6.0531  398.224   9.1067  394.302   8.1018  199.406   2.2835  198.452   2.0413 0.9546814 3.062828 
1 1 1    7   34    2 o  176.978   1.6407  312.235   5.7544  303.386   7.5916  324.186   8.8222  174.060   2.1808  179.895   2.4520 -5.835114 3.281489 
1 1 1    7   34    3 o  108.848   1.4888  118.293   3.2352  113.196   4.4160  124.197   4.7531  106.327   2.0766  111.369   2.1340 -5.042854 2.977610 
1 1 1    7   34    4 o  137.607   1.3959  189.637   3.8404  192.947   5.3951  186.238   5.4680  138.827   1.9431  136.387   2.0046 2.439758 2.791783 
1 1 1    7   34    5 o  240.853   1.6448  580.363   7.8710  587.022   11.859  575.121   10.523  242.065   2.4496  239.641   2.1955 2.423294 3.289517 
1 1 1    7   34    6 o   43.270   2.7589   18.834   2.3655   22.293   3.4095   15.623   3.2845   47.120   3.6180   39.420   4.1660 7.699284 5.517735 
1 1 1    7   34    7 o  176.935   1.6111  312.673   5.5345  317.327   9.0105  309.854   7.0134  177.955   2.5317  175.915   1.9934 2.039597 3.222281 
1 1 1    7   34    8 o  162.743   1.5799  264.419   4.9342  262.238   6.1517  268.353   8.2619  161.842   1.9005  163.644   2.5244 -1.801910 3.159810 
1 1 1    7   34    9 f  121.212   1.4874  144.394   3.5024  158.430   5.7868  136.280   4.3997  125.756   2.3008  116.669   1.8856 9.087288 2.974741 
1 1 1    7   34   10 o  203.794   2.6344  413.057   8.4281  424.270   19.431  410.458   9.3537  205.178   4.7352  202.410   2.3106 2.768585 5.268846 
1 1 1    7   34   11 o  147.870   2.1628  219.984   6.3753  209.519   9.2571  229.427   8.7929  144.492   3.2033  151.248   2.9068 -6.755829 4.325568 
1 1 1    7   34   12 o   43.770   4.7339   22.164   3.6088   12.461   5.7179   28.588   4.6525   34.237   8.4019   53.303   4.3642 -19.06571 9.467738 
1 1 1    7   34   13 o  152.195   1.9555  233.886   5.7507  225.502   9.3491  238.989   7.2938  149.935   3.1177  154.455   2.3612 -4.520416 3.910909 
1 1 1    7   34   14 o   58.651   4.2227   35.400   4.8704   40.710   6.6904   29.413   7.1037   63.488   5.2690   53.814   6.6002 9.674553 8.445461 
1 1 1    7   34   15 o   22.139   5.8550   2.9616   3.5588   6.7702   5.6797   0.4997   4.5664   26.441   8.9847   17.838   7.5098 8.602310 11.70991 
1 1 1    7   34   16 o  135.983   2.1427  186.520   5.7560  179.767   8.7704  191.630   7.6288  133.764   3.2783  138.201   2.7601 -4.436905 4.285456 
1 1 1    7   34   17 o  140.685   2.1806  199.976   6.0253  191.906   9.3530  205.701   7.8778  138.184   3.3843  143.186   2.7509 -5.001663 4.361279 
1 1 1    7   34   18 o  131.621   3.0556  179.621   7.3261  162.655   13.147  187.262   8.8229  126.735   5.1869  136.508   3.2316 -9.773277 6.111240 
1 1 1    7   34   19 o  128.321   2.4481  165.677   6.2812  163.398   8.9453  167.893   8.8219  127.440   3.5096  129.202   3.4140 -1.761993 4.896190 
1 1 1    7   34   20 o   86.282   3.2922   76.151   5.6007   82.065   7.5146   68.761   8.4005   90.189   4.1660   82.375   5.0989 7.814102 6.584441 
1 1 1    7   34   21 f  184.681   2.6357  344.291   7.9441  342.564   17.243  344.757   8.9506  183.981   4.6862  185.381   2.4141 -1.399231 5.271427 
1 1 1    7   34   22 o  102.950   2.3543  104.929   4.6079  112.368   7.9694  101.193   5.6476  105.547   3.7753  100.353   2.8139 5.193413 4.708582 
1 1 1    7   34   23 o  101.325   2.4466  104.744   4.6425  100.046   8.0442  107.091   5.6848   99.444   4.0446  103.205   2.7541 -3.761772 4.893239 
1 1 1    7   34   24 o   87.379   2.6671   78.167   4.3374   74.753   7.6027   79.814   5.2811   85.750   4.4331   89.008   2.9667 -3.258171 5.334140 
1 1 1    7   34   25 o   69.735   3.1820   46.776   4.2672   59.820   7.3778   40.218   5.2310   76.543   4.8194   62.927   4.1564 13.61559 6.364082 
1 1 1    7   34   26 o   72.025   3.8821   53.524   4.3818   53.331   9.9840   53.570   4.8765   71.272   7.0041   72.778   3.3503 -1.505295 7.764169 
1 1 1    7   34   27 o   35.187   5.3402   14.781   3.4577   9.7349   6.2188   17.038   4.1600   29.678   9.3780   40.695   5.1112 -11.01724 10.68045 
1 1 1    7   34   28 o   50.662   4.1076   26.963   4.0708   26.240   6.4024   27.453   5.2742   49.842   6.4227   51.482   5.1223 -1.640224 8.215172 
1 1 1    7   34   29 o   72.171   3.0961   53.386   4.3511   53.822   7.0057   53.113   5.5516   72.198   4.8517   72.144   3.8476 0.5415344E-01 6.192214 
1 1 1    7   34   30 o   22.966   5.9604   4.0115   3.6654   8.9888   5.9970   1.0433   4.6311   28.080   9.2323   17.852   7.5414 10.22806 11.92089 
1 1 1    7   34   31 o   82.523   3.6861   72.450   5.1192   68.289   10.416   73.775   5.8782   79.963   6.5128   85.082   3.4544 -5.119362 7.372263 
1 1 1    7   34   32 o   27.890   5.5140   9.7349   4.3129  -6.6778   8.2384   15.931   5.0620   18.069   8.5428   37.711   6.9741 -19.64174 11.02802 
1 1 1    7   34   33 o   28.541   7.0045   8.9801   4.3279   12.541   8.9715   7.9001   4.9408   31.138   11.230   25.945   8.3755 5.193590 14.00901 
1 1 1    7   34   34 o   17.255   7.3462   0.0000   0.0000  ?   ?    1.0792   4.4526  ?   ?    17.255   7.3462      ?      ? 
1 1 1    7   34   35 o   26.120   8.3029   0.0000   0.0000  ?   ?    8.3022   4.8693  ?   ?    26.120   8.3029      ?      ? 
1 1 1    7   34   36 o   19.336   8.3665   0.0000   0.0000  ?   ?    1.9059   5.9468  ?   ?    19.336   8.3665      ?      ? 
1 1 1    7   34   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   34   38 o   28.539   7.5835   11.239   6.2074   5.4590   8.5204   17.777   9.0619   23.369   10.062   33.710   11.349 -10.34100 15.16691 
1 1 1    7   34   39 o   21.153   6.7390   1.4146   6.1695  -2.9586   8.6636   5.9140   8.7876   18.767   8.8361   23.538   10.177 -4.770704 13.47794 
1 1 1    7   35    0 o  203.305   2.1084  413.742   8.5473  420.641   12.585  407.835   11.645  204.864   3.0731  201.746   2.8874 0.000000 0.000000 
1 1 1    7   35    1 o   66.186   2.3265   44.331   2.9893   45.570   3.8250   42.388   4.7914   67.414   2.8369   64.957   3.6882 2.457115 4.653028 
1 1 1    7   35    2 o  177.660   1.4432  315.940   5.1263  311.333   7.1361  320.852   7.3688  176.324   2.0236  178.995   2.0584 -2.670914 2.886487 
1 1 1    7   35    3 o   47.758   2.7008   23.088   2.5556   19.631   3.6358   26.464   3.5931   44.180   4.1148   51.336   3.4995 -7.156563 5.401686 
1 1 1    7   35    4 o   93.785   1.7683   88.446   3.2647   86.401   5.0558   89.908   4.2756   92.833   2.7230   94.736   2.2566 -1.903221 3.536521 
1 1 1    7   35    5 o   42.955   3.0631   18.458   2.5877   23.527   3.8293   14.198   3.5104   48.373   3.9581   37.537   4.6760 10.83547 6.126294 
1 1 1    7   35    6 o   62.522   2.1472   39.108   2.6811   41.305   3.9225   37.181   3.6730   64.164   3.0566   60.880   3.0166 3.284935 4.294477 
1 1 1    7   35    7 o   68.107   2.7251   49.320   3.2790   40.669   6.0234   52.963   3.9090   63.529   4.7407   72.686   2.6890 -9.157192 5.450223 
1 1 1    7   35    8 o  161.301   1.6101  255.059   4.9906  280.320   8.4764  241.658   6.1741  167.251   2.5341  155.352   1.9871 11.89838 3.220274 
1 1 1    7   35    9 o   94.589   1.5739   89.517   2.9755   94.181   4.2806   85.156   4.1389   96.972   2.2071   92.206   2.2444 4.765923 3.147816 
1 1 1    7   35   10 o   79.468   2.1467   65.904   3.0952   69.957   3.7366   57.044   5.5250   83.573   2.2356   75.363   3.6656 8.209152 4.293497 
1 1 1    7   35   11 o   79.541   2.7853   63.295   4.3685   65.537   6.8231   61.737   5.6869   80.695   4.2277   78.387   3.6274 2.307846 5.570583 
1 1 1    7   35   12 o   62.493   3.2858   39.507   4.0579   38.717   6.2030   40.098   5.3652   61.901   5.0105   63.086   4.2523 -1.185265 6.571668 
1 1 1    7   35   13 f   99.084   2.4927  100.210   4.8184   91.134   7.5032  106.579   6.2857   95.140   3.9432  103.027   3.0505 -7.887077 4.985442 
1 1 1    7   35   14 o   82.951   2.7385   68.867   4.5058   72.180   6.8915   66.393   5.9549   84.656   4.0703   81.247   3.6647 3.409470 5.476970 
1 1 1    7   35   15 o  150.727   2.1504  228.607   6.3494  225.699   10.013  230.563   8.2112  149.859   3.3409  151.594   2.7083 -1.735336 4.300740 
1 1 1    7   35   16 o  157.857   2.2733  250.664   7.1693  243.655   10.290  257.276   9.9947  155.689   3.3045  160.026   3.1228 -4.336975 4.546653 
1 1 1    7   35   17 o   22.917   6.7679   1.4927   5.0395   2.3579   8.1899   0.9655   6.3931   24.669   10.201   21.165   8.8970 3.503994 13.53586 
1 1 1    7   35   18 o  158.075   2.1340  251.032   6.6834  251.124   10.172  250.962   8.8656  158.050   3.2180  158.100   2.8038 -0.4949951E-01 4.268094 
1 1 1    7   35   19 o   33.645   6.2747   11.969   4.3067   15.113   6.4736   9.4731   5.7684   37.386   8.7950   29.904   8.9518 7.481770 12.54937 
1 1 1    7   35   20 o  102.163   2.9265  101.776   5.0268  112.303   10.730   98.816   5.6898  105.163   5.1017   99.164   2.8689 5.999146 5.853030 
1 1 1    7   35   21 o   28.263   5.5306   9.4086   3.5971   1.4723   6.4841   12.937   4.3234   21.560   9.0058   34.966   6.4223 -13.40581 11.06124 
1 1 1    7   35   22 o   55.571   3.6474   30.248   3.8924   36.180   6.7080   27.237   4.7793   59.394   5.6470   51.748   4.6179 7.646248 7.294769 
1 1 1    7   35   23 o   22.830   6.0682   3.4135   3.7939   7.6036   6.1728   0.8698   4.8096   27.291   9.3653   18.368   7.7188 8.922558 12.13630 
1 1 1    7   35   24 o   46.862   4.2956   22.027   3.9475   26.429   6.4000   19.323   5.0151   50.453   6.3426   43.272   5.7949 7.180763 8.591216 
1 1 1    7   35   25 o   42.756   5.0798   22.312   3.6515   13.499   6.4608   26.449   4.4262   34.592   9.1831   50.921   4.3462 -16.32806 10.15965 
1 1 1    7   35   26 o   26.808   5.9537   7.5871   3.4203   8.8123   5.8456   6.9493   4.2177   28.326   9.1068   25.290   7.6716 3.035803 11.90740 
1 1 1    7   35   27 o   18.963   5.5587   1.8084   3.3476  -0.4598   6.0799   2.7952   4.0102   18.917   8.3215   19.009   7.3722 -0.9268570E-01 11.11743 
1 1 1    7   35   28 o   17.630   5.4689  -1.0690   3.6198   1.9584   5.9387  -2.8587   4.5661   20.618   8.6160   14.642   6.7379 5.976570 10.93777 
1 1 1    7   35   29 f   40.693   4.9950   16.997   3.8685   23.930   6.4542   13.110   4.8327   47.167   6.8419   34.220   7.2792 12.94738 9.989947 
1 1 1    7   35   30 o   25.257   6.5017   6.8946   4.2537  -0.0152   9.3360   8.7049   4.7786   22.878   10.159   27.637   8.1170 -4.759060 13.00350 
1 1 1    7   35   31 o   44.464   5.7127   21.032   4.2612   26.082   8.8848   19.524   4.8562   46.109   9.9188   42.818   5.6707 3.291374 11.42544 
1 1 1    7   35   32 o   17.510   5.7106  -2.0202   4.0984  -2.4106   8.1583  -1.8884   4.7399   19.702   9.0412   15.319   6.9786 4.383121 11.42125 
1 1 1    7   35   33 o   60.805   4.5957   0.0000   0.0000  ?   ?    38.845   5.5888  ?   ?    60.805   4.5957      ?      ? 
1 1 1    7   35   34 o   17.765   7.5487   0.0000   0.0000  ?   ?    1.4862   4.6852  ?   ?    17.765   7.5487      ?      ? 
1 1 1    7   35   35 o   17.287   7.8485   0.0000   0.0000  ?   ?   -0.8356   5.8833  ?   ?    17.287   7.8485      ?      ? 
1 1 1    7   35   36 o   55.228   8.6053   0.0000   0.0000  ?   ?    38.040   9.5051  ?   ?    55.228   8.6053      ?      ? 
1 1 1    7   35   37 o   27.461   9.4683   0.0000   0.0000  ?   ?    10.297   6.3157  ?   ?    27.461   9.4683      ?      ? 
1 1 1    7   35   38 o   60.014   5.8115   0.0000   0.0000  ?   ?    40.509   6.9753  ?   ?    60.014   5.8115      ?      ? 
1 1 1    7   36    0 o   51.980   4.8660   30.687   4.2257   22.213   6.8873   35.802   5.3513   44.745   8.5910   59.215   4.5724 0.000000 0.000000 
1 1 1    7   36    1 o  135.516   2.0950  184.290   5.1448  184.468   6.1016  183.852   9.5699  135.709   2.2480  135.322   3.5360 0.3875122 4.190089 
1 1 1    7   36    2 o   40.725   3.2999   16.731   2.6806   16.217   3.8996   17.191   3.6910   40.119   4.8600   41.331   4.4651 -1.211880 6.599774 
1 1 1    7   36    3 o  140.123   1.4386  196.660   4.0304  200.426   5.6705  192.814   5.7295  141.482   2.0040  138.764   2.0645 2.718109 2.877154 
1 1 1    7   36    4 o   73.805   1.8860   54.665   2.7797   57.876   3.9181   51.411   3.9443   75.996   2.5778   71.615   2.7538 4.381287 3.772082 
1 1 1    7   36    5 o  148.211   1.4327  220.013   4.2455  222.703   5.9564  217.235   6.0529  149.135   1.9970  147.287   2.0548 1.847977 2.865334 
1 1 1    7   36    6 o  123.805   1.4557  153.541   3.6035  157.319   5.0852  149.730   5.1072  125.338   2.0286  122.272   2.0884 3.065567 2.911497 
1 1 1    7   36    7 o   27.583   4.4225   8.0408   2.3864   8.5652   3.3257   7.4842   3.4263   28.544   6.0141   26.623   6.4857 1.921257 8.844969 
1 1 1    7   36    8 o  165.092   1.9600  275.455   5.7607  268.913   10.969  277.946   6.7693  163.609   3.3522  166.576   2.0319 -2.967453 3.919938 
1 1 1    7   36    9 o  134.843   1.6113  181.735   4.3099  178.438   5.7169  186.076   6.5601  133.447   2.1420  136.238   2.4076 -2.790375 3.222530 
1 1 1    7   36   10 o  150.525   1.7995  229.606   5.1343  234.967   6.3619  219.592   8.6945  153.142   2.0771  147.907   2.9392 5.234558 3.599063 
1 1 1    7   36   11 o   71.773   2.7959   52.498   3.8757   49.292   6.2582   54.492   4.9362   69.907   4.4761   73.640   3.3516 -3.733559 5.591847 
1 1 1    7   36   12 o  124.662   2.0875  156.261   5.0038  155.075   8.2929  156.940   6.2747  124.222   3.3379  125.101   2.5079 -0.8790283 4.175053 
1 1 1    7   36   13 o   87.668   2.5367   75.967   4.2586   81.957   7.2620   72.827   5.2575   90.187   4.0261   85.148   3.0873 5.038849 5.073497 
1 1 1    7   36   14 o  106.694   2.2965  115.353   4.6141  111.615   7.9399  117.259   5.6698  105.283   3.7707  108.105   2.6224 -2.821945 4.592963 
1 1 1    7   36   15 o   30.673   7.1627   8.2093   4.5048   13.276   9.2947   6.6537   5.1500   35.509   11.490   25.837   8.5555 9.671606 14.32545 
1 1 1    7   36   16 o   96.558   2.6000   94.920   4.9631   84.457   7.3232  103.808   6.7495   91.521   4.0009  101.596   3.3217 -10.07485 5.200085 
1 1 1    7   36   17 o  143.990   2.8517  210.931   7.1578  205.561   14.061  212.810   8.3159  142.425   4.9364  145.554   2.8566 -3.129456 5.703380 
1 1 1    7   36   18 o  175.241   2.5939  310.110   7.4844  308.574   16.049  310.536   8.4607  174.566   4.5969  175.917   2.4048 -1.351563 5.187861 
1 1 1    7   36   19 o  129.569   2.9526  173.070   6.9742  161.824   12.606  178.031   8.3722  126.153   4.9962  132.985   3.1478 -6.832047 5.905177 
1 1 1    7   36   20 o  159.733   2.0165  256.614   6.1330  257.291   10.412  256.254   7.5892  159.740   3.2591  159.727   2.3757 0.1280212E-01 4.033079 
1 1 1    7   36   21 o   93.723   2.5974   89.273   4.7736   86.796   7.4703   90.982   6.2059   92.505   4.0378   94.941   3.2683 -2.435730 5.194740 
1 1 1    7   36   22 o   44.025   4.8153   20.575   4.0153   19.947   6.4171   20.979   5.1474   42.917   7.7608   45.132   5.7027 -2.214531 9.630697 
1 1 1    7   36   23 o   24.737   5.9212   4.1049   3.6784   11.685   6.3067   0.1971   4.5284   32.293   9.2741   17.181   7.3645 15.11180 11.84246 
1 1 1    7   36   24 o   35.740   5.5212   14.322   3.6109   12.617   6.6343   15.040   4.3044   33.362   9.4898   38.117   5.6462 -4.755707 11.04244 
1 1 1    7   36   25 o   36.636   6.3757   13.452   3.7006   18.661   9.1738   12.440   4.0442   39.320   11.151   33.952   6.1847 5.368511 12.75137 
1 1 1    7   36   26 o   69.863   3.1725   49.699   4.0570   51.315   7.4570   49.020   4.8352   70.288   5.3045   69.438   3.4817 0.8504715 6.345100 
1 1 1    7   36   27 o   48.183   4.8051   25.066   4.5927   27.779   6.3926   22.171   6.6027   51.148   6.2491   45.217   7.3011 5.930977 9.610274 
1 1 1    7   36   28 o   30.449   5.7002   9.3745   3.7026   17.097   6.0172   4.6687   4.6972   38.866   8.0147   22.032   8.1077 16.83468 11.40047 
1 1 1    7   36   29 o   24.132   6.0791   6.3047   3.9485  -0.8868   7.9047   8.6957   4.5579   20.703   9.2640   27.560   7.8741 -6.856869 12.15827 
1 1 1    7   36   30 o   41.484   6.0147   19.993   4.3295   20.305   8.5129   19.884   5.0283   39.894   10.519   43.074   5.8368 -3.180408 12.02946 
1 1 1    7   36   31 o   36.926   6.4909   16.384   4.3398   17.588   8.6271   15.976   5.0215   36.350   10.961   37.503   6.9557 -1.152969 12.98173 
1 1 1    7   36   32 o   34.592   6.7072   13.364   4.2141   19.458   8.7962   11.548   4.8009   37.969   10.968   31.215   7.7226 6.754108 13.41438 
1 1 1    7   36   33 o   27.816   8.4329   0.0000   0.0000  ?   ?    9.6058   5.0973  ?   ?    27.816   8.4329      ?      ? 
1 1 1    7   36   34 o   20.872   8.8056   0.0000   0.0000  ?   ?    3.4706   6.3000  ?   ?    20.872   8.8056      ?      ? 
1 1 1    7   36   35 o   71.062   7.1700   0.0000   0.0000  ?   ?    59.186   10.190  ?   ?    71.062   7.1700      ?      ? 
1 1 1    7   36   36 o   22.207   9.8694   0.0000   0.0000  ?   ?    3.3479   8.8351  ?   ?    22.207   9.8694      ?      ? 
1 1 1    7   36   37 o   35.506   8.8362   0.0000   0.0000  ?   ?    16.749   6.2573  ?   ?    35.506   8.8362      ?      ? 
1 1 1    7   37    0 o  119.805   3.2801  144.481   6.8208  144.105   7.8999  145.582   13.520  119.766   3.3036  119.845   5.6676 0.000000 0.000000 
1 1 1    7   37    1 o  121.819   1.6508  148.703   3.9843  148.408   5.2826  149.092   6.0679  121.698   2.1704  121.939   2.4881 -0.2407532 3.301668 
1 1 1    7   37    2 o   60.215   2.3783   36.570   2.8519   40.035   4.0052   33.007   4.0617   63.135   3.1720   57.295   3.5446 5.840393 4.756601 
1 1 1    7   37    3 o  126.352   1.5828  160.178   3.9709  161.527   5.3184  158.477   5.9691  126.971   2.0943  125.732   2.3737 1.238914 3.165571 
1 1 1    7   37    4 f   78.755   1.8536   62.226   2.9135   67.573   4.1581   57.068   4.0837   82.087   2.5327   75.423   2.7072 6.664673 3.707240 
1 1 1    7   37    5 f   94.140   1.6776   88.991   3.1530   93.858   4.4226   83.961   4.4963   96.770   2.2851   91.510   2.4567 5.260201 3.355180 
1 1 1    7   37    6 o  124.186   1.5709  154.228   3.8958  160.237   5.7019  148.967   5.3352  126.446   2.2547  121.926   2.1879 4.520157 3.141741 
1 1 1    7   37    7 o   61.708   2.3121   38.302   2.8457   37.560   4.1580   38.956   3.9030   61.133   3.4008   62.283   3.1333 -1.149864 4.624174 
1 1 1    7   37    8 o   68.611   2.4432   46.653   3.1862   49.461   5.5016   45.236   3.9085   70.090   3.9247   67.131   2.9111 2.958366 4.886424 
1 1 1    7   37    9 o  149.385   1.8166  224.543   5.1900  226.288   6.4700  221.395   8.6921  150.268   2.1528  148.501   2.9266 1.767441 3.633130 
1 1 1    7   37   10 o   24.116   4.4963   6.0924   2.1807   6.5094   3.3514   5.7862   2.8719   24.819   6.6256   23.412   6.0802 1.406527 8.992573 
1 1 1    7   37   11 o   97.235   2.3314   94.505   4.3577   97.021   7.2858   93.103   5.4375   98.168   3.7109   96.302   2.8232 1.866219 4.662713 
1 1 1    7   37   12 o  240.532   2.0752  584.021   9.5689  570.462   15.901  591.719   11.981  238.180   3.3380  242.883   2.4664 -4.702927 4.150371 
1 1 1    7   37   13 o  120.946   2.0961  147.552   4.8494  144.822   8.1083  149.072   6.0508  119.991   3.3787  121.902   2.4818 -1.911926 4.192286 
1 1 1    7   37   14 o  153.261   2.0960  237.852   6.3351  223.633   9.6368  248.673   8.4069  149.128   3.2311  157.394   2.6707 -8.265976 4.191919 
1 1 1    7   37   15 o  102.872   2.4905  108.027   4.9945   99.457   7.8242  113.920   6.4883   99.292   3.9400  106.453   3.0475 -7.161392 4.981066 
1 1 1    7   37   16 o   63.558   4.5433   42.103   4.4420   40.320   10.271   42.513   4.9265   62.201   8.2563   64.914   3.7947 -2.712749 9.086592 
1 1 1    7   37   17 o   71.773   3.8792   54.330   4.5153   49.537   9.6289   55.681   5.1122   69.231   6.9542   74.315   3.4395 -5.084541 7.758312 
1 1 1    7   37   18 o   87.975   2.7179   77.950   4.7540   81.451   7.1834   75.221   6.3415   89.681   4.0050   86.269   3.6755 3.412308 5.435877 
1 1 1    7   37   19 o   20.155   5.5708   1.2691   3.8458  -7.3663   6.3905   6.1722   4.8154   15.670   7.4630   24.640   8.2729 -8.970291 11.14165 
1 1 1    7   37   20 o   41.133   4.9604   18.135   3.8582   17.035   6.1376   18.854   4.9610   39.497   8.0488   42.769   5.7998 -3.271805 9.920758 
1 1 1    7   37   21 o   60.338   3.5606   37.739   4.2128   35.020   6.4918   39.718   5.5371   58.271   5.5703   62.405   4.4364 -4.133503 7.121119 
1 1 1    7   37   22 o   61.330   3.6160   38.424   4.3935   40.478   6.7582   36.921   5.7821   62.645   5.3940   60.014   4.8173 2.630627 7.231995 
1 1 1    7   37   23 o   51.157   3.9390   28.398   3.7187   23.582   6.3130   30.957   4.6018   47.269   6.6777   55.045   4.1800 -7.775677 7.878064 
1 1 1    7   37   24 o   97.970   2.3981   96.179   4.4306  101.562   7.7603   93.576   5.3966   99.731   3.8906   96.209   2.8046 3.522339 4.796117 
1 1 1    7   37   25 o   62.400   3.2636   39.288   3.8085   42.561   6.8104   37.798   4.5939   63.943   5.3254   60.857   3.7743 3.085213 6.527296 
1 1 1    7   37   26 o  100.214   2.4979  102.491   4.8757  102.377   7.8302  102.563   6.2311   99.939   3.9175  100.489   3.1004 -0.5501556 4.995879 
1 1 1    7   37   27 o   66.959   3.2994   47.486   4.2502   41.749   6.7596   51.238   5.4659   63.179   5.3495   70.739   3.8634 -7.559689 6.598769 
1 1 1    7   37   28 o   64.491   4.1418   42.681   4.5557   47.568   9.4624   41.206   5.1977   65.801   7.1901   63.180   4.1134 2.620792 8.283608 
1 1 1    7   37   29 o   21.021   6.4284   1.0714   4.1352   5.7664   8.8960  -0.2227   4.6705   25.528   10.599   16.514   7.2779 9.013968 12.85685 
1 1 1    7   37   30 o   50.858   5.3683   29.942   4.4604   28.392   8.8856   30.464   5.1572   47.940   9.6063   53.776   4.7951 -5.835865 10.73662 
1 1 1    7   37   31 o   27.548   6.8345   7.9815   4.1517   13.657   8.4043   6.1494   4.7751   31.810   10.927   23.286   8.2129 8.524305 13.66907 
1 1 1    7   37   32 o   44.973   5.7918   0.0000   0.0000  ?   ?    22.204   5.2095  ?   ?    44.973   5.7918      ?      ? 
1 1 1    7   37   33 o   40.717   6.5141   0.0000   0.0000  ?   ?    18.865   5.3046  ?   ?    40.717   6.5141      ?      ? 
1 1 1    7   37   34 o   15.674   7.3764   0.0000   0.0000  ?   ?   -3.8005   6.0256  ?   ?    15.674   7.3764      ?      ? 
1 1 1    7   37   35 o   50.358   9.3250   0.0000   0.0000  ?   ?    33.409   9.0387  ?   ?    50.358   9.3250      ?      ? 
1 1 1    7   37   36 o   47.571   6.9102   0.0000   0.0000  ?   ?    26.726   6.5745  ?   ?    47.571   6.9102      ?      ? 
1 1 1    7   38    0 o  162.816   2.8819  265.453   8.4871  263.898   10.048  269.322   15.853  162.181   3.1004  163.451   4.8590 0.000000 0.000000 
1 1 1    7   38    1 o   89.733   1.7803   80.740   3.1939   83.822   4.5509   77.747   4.4836   91.424   2.4889   88.043   2.5463 3.381088 3.560638 
1 1 1    7   38    2 o  153.052   1.6361  234.735   4.8917  234.371   6.2760  235.299   7.8081  152.942   2.0518  153.163   2.5489 -0.2210999 3.272128 
1 1 1    7   38    3 o   70.045   2.0758   49.313   2.9043   51.932   4.0948   46.661   4.1200   71.927   2.8465   68.163   3.0222 3.764008 4.151633 
1 1 1    7   38    4 o  125.726   1.5020  158.355   3.7760  162.801   5.3940  154.082   5.2876  127.457   2.1160  123.995   2.1322 3.462257 3.003942 
1 1 1    7   38    5 o  124.523   1.5759  155.352   3.8886  154.837   5.1576  156.031   5.9195  124.304   2.0746  124.743   2.3727 -0.4388046 3.151734 
1 1 1    7   38    6 o  102.387   1.6984  105.994   3.4473  114.352   4.7024   96.284   5.0685  106.809   2.2013   97.964   2.5869 8.844490 3.396768 
1 1 1    7   38    7 o  146.363   1.6099  214.714   4.7111  222.532   6.7177  207.148   6.6088  148.988   2.2544  143.738   2.2989 5.249405 3.219846 
1 1 1    7   38    8 o   94.004   1.7520   89.193   3.2664   93.866   4.4181   83.560   4.8509   96.758   2.2831   91.250   2.6580 5.508072 3.503903 
1 1 1    7   38    9 o  108.633   1.6997  117.856   3.6564  114.924   4.8158  121.848   5.6186  107.065   2.2490  110.202   2.5492 -3.137596 3.399473 
1 1 1    7   38   10 o   40.867   2.7475   16.209   2.2002   21.557   3.4925   12.691   2.8330   46.257   3.7751   35.477   3.9928 10.78042 5.494919 
1 1 1    7   38   11 o   51.617   2.8288   26.791   2.9148   25.559   3.9756   28.224   4.2862   50.343   3.9485   52.891   4.0518 -2.548252 5.657571 
1 1 1    7   38   12 o  102.426   2.6306  105.710   5.3850  106.397   7.7739  105.077   7.4666  102.731   3.7836  102.120   3.6558 0.6115341 5.261234 
1 1 1    7   38   13 o   58.226   3.4134   33.206   3.7779   38.151   6.6246   30.823   4.5992   61.224   5.4101   55.228   4.1638 5.995892 6.826865 
1 1 1    7   38   14 o   47.381   4.3472   22.872   4.0615   23.858   6.3490   22.188   5.2841   48.153   6.5925   46.608   5.6686 1.544949 8.694469 
1 1 1    7   38   15 o   74.795   3.0195   56.224   4.4367   59.206   7.0384   54.258   5.7152   76.345   4.6096   73.246   3.9014 3.098358 6.038999 
1 1 1    7   38   16 o   18.315   5.4943  -1.6250   4.0694 -11.9697   6.9097   3.8686   5.0353   14.704   7.1750   21.927   8.3229 -7.222485 10.98868 
1 1 1    7   38   17 o  123.125   2.6527  152.366   6.5023  142.235   8.7008  165.180   9.7856  118.556   3.6695  127.694   3.8317 -9.137474 5.305367 
1 1 1    7   38   18 o   37.813   5.3977   16.117   3.8635   12.310   6.2206   18.507   4.9295   33.262   9.0933   42.363   5.8182 -9.100327 10.79534 
1 1 1    7   38   19 o  137.311   2.7749   0.0000   0.0000  ?   ?   190.016   7.6204  ?   ?   137.311   2.7749      ?      ? 
1 1 1    7   38   20 o   34.490   6.1576   14.583   3.9616   8.4701   8.6214   16.219   4.4603   29.377   10.952   39.602   5.6315 -10.22427 12.31520 
1 1 1    7   38   21 f  103.540   2.3007  109.393   4.5633  105.634   7.5654  111.543   5.7213  101.934   3.7109  105.145   2.7207 -3.210770 4.601419 
1 1 1    7   38   22 o   65.204   3.1756   44.860   3.8768   40.167   6.5762   47.360   4.7994   62.175   5.2885   68.232   3.5170 -6.056286 6.351126 
1 1 1    7   38   23 o   46.658   3.9947   21.398   3.5673   27.517   6.2459   18.436   4.3458   51.150   6.1055   42.167   5.1530 8.982624 7.989435 
1 1 1    7   38   24 o   50.407   5.8959   31.238   4.4600   23.887   9.5878   33.268   5.0383   44.033   10.925   56.780   4.4367 -12.74718 11.79182 
1 1 1    7   38   25 o   25.297   5.4970   7.4313   3.2211   3.3674   5.5827   9.4591   3.9437   21.433   8.5852   29.160   6.8675 -7.727083 10.99404 
1 1 1    7   38   26 o   72.069   3.4146   54.167   4.9102   56.329   6.8140   51.831   7.0818   73.686   4.6237   70.452   5.0259 3.233307 6.829245 
1 1 1    7   38   27 f   18.106   5.7979  -2.5479   3.9488   2.8199   7.7570  -4.4256   4.5878   22.698   9.6811   13.514   6.3826 9.183920 11.59572 
1 1 1    7   38   28 o   58.472   4.8549   38.101   4.6776   37.127   9.7494   38.392   5.3313   56.305   8.6577   60.638   4.3960 -4.333668 9.709835 
1 1 1    7   38   29 o   41.885   5.9231   18.448   4.2342   25.913   8.8623   16.240   4.8198   45.214   10.063   38.555   6.2506 6.658787 11.84628 
1 1 1    7   38   30 o   89.830   3.3703   81.197   5.1509   94.330   10.851   77.378   5.8522   93.001   5.8340   86.659   3.3766 6.341797 6.740699 
1 1 1    7   38   31 o   39.067   6.2898   0.0000   0.0000  ?   ?    17.094   4.9145  ?   ?    39.067   6.2898      ?      ? 
1 1 1    7   38   32 o   46.828   5.7291   0.0000   0.0000  ?   ?    24.296   5.3656  ?   ?    46.828   5.7291      ?      ? 
1 1 1    7   38   33 f   14.379   6.8816   0.0000   0.0000  ?   ?   -5.1652   5.5897  ?   ?    14.379   6.8816      ?      ? 
1 1 1    7   38   34 o   21.937   9.7211   0.0000   0.0000  ?   ?    3.2728   8.4892  ?   ?    21.937   9.7211      ?      ? 
1 1 1    7   38   35 o   21.326   8.9154   0.0000   0.0000  ?   ?    4.6927   6.3627  ?   ?    21.326   8.9154      ?      ? 
1 1 1    7   39    0 o  222.279   2.2346  495.181   9.9131  503.294   14.491  488.046   13.591  223.972   3.2364  220.585   3.0820 0.000000 0.000000 
1 1 1    7   39    1 o  197.822   1.6978  390.870   6.5625  400.009   10.521  385.050   8.3960  199.647   2.6349  195.997   2.1419 3.650574 3.395634 
1 1 1    7   39    2 o  173.060   1.4949  300.147   5.1738  302.974   7.3768  297.410   7.2585  173.860   2.1215  172.259   2.1069 1.601227 2.989888 
1 1 1    7   39    3 o  135.838   1.6642  184.830   4.4352  183.931   5.7335  186.170   6.9986  135.464   2.1162  136.212   2.5690 -0.7473145 3.328408 
1 1 1    7   39    4 f  102.523   1.6441  105.418   3.3678  105.656   4.6643  105.159   4.8680  102.651   2.2719  102.396   2.3770 0.2547836 3.288142 
1 1 1    7   39    5 o   75.626   1.9061   57.382   2.8783   56.874   3.9510   57.955   4.2016   75.278   2.6243   75.974   2.7652 -0.6967926 3.812229 
1 1 1    7   39    6 o   74.128   2.0601   54.685   3.0375   60.227   4.5988   50.396   4.0456   77.422   2.9700   70.834   2.8557 6.587875 4.120185 
1 1 1    7   39    7 o  111.214   1.5428  124.109   3.4286  129.335   4.8299  118.800   4.8678  113.583   2.1261  108.844   2.2361 4.738731 3.085577 
1 1 1    7   39    8 o   87.324   1.8845   75.423   3.2307   70.971   4.1376   82.377   5.1713   84.098   2.4600   90.550   2.8555 -6.451530 3.768989 
1 1 1    7   39    9 f   29.748   4.9856   10.983   2.8618   4.2718   5.7071   13.238   3.3077   23.339   8.8602   36.157   4.5742 -12.81808 9.971269 
1 1 1    7   39   10 o   58.992   2.8079   35.298   3.1152   35.592   3.8159   34.711   5.3944   59.464   3.2086   58.521   4.6089 0.9430809 5.615789 
1 1 1    7   39   11 o   23.634   5.8923   4.4646   2.7085   4.0160   2.9443   6.9336   6.9074   19.992   6.4666   27.275   9.8518 -7.282698 11.78454 
1 1 1    7   39   12 f   82.834   2.7729   70.175   4.4988   65.233   6.9702   73.704   5.8900   80.199   4.3456   85.470   3.4456 -5.271286 5.545845 
1 1 1    7   39   13 o   74.595   2.9115   56.845   4.2876   53.433   6.4930   59.484   5.7094   72.501   4.4779   76.689   3.7224 -4.188126 5.823040 
1 1 1    7   39   14 o   18.825   5.8336   0.0043   3.7726  -3.2621   7.7826   1.0075   4.3132   19.964   9.0500   17.686   7.3636 2.278118 11.66724 
1 1 1    7   39   15 o   43.696   6.1362   26.115   4.1202   12.143   9.3226   29.506   4.5932   33.513   11.508   53.879   4.2625 -20.36645 12.27246 
1 1 1    7   39   16 o   70.611   4.2801   0.0000   0.0000  ?   ?    50.736   6.0444  ?   ?    70.611   4.2801      ?      ? 
1 1 1    7   39   17 o   70.829   3.1748   50.493   4.4488   56.114   6.9335   46.559   5.8002   74.069   4.6804   67.589   4.2908 6.480392 6.349602 
1 1 1    7   39   18 o   19.618   5.5879   2.3033   3.3649  -0.1150   5.7438   3.5669   4.1520   18.872   8.1950   20.364   7.5988 -1.491905 11.17587 
1 1 1    7   39   19 o   20.484   5.5462   3.4292   3.1920   1.5889   5.2856   4.4856   4.0048   19.573   8.1506   21.395   7.5239 -1.821909 11.09240 
1 1 1    7   39   20 o   27.954   5.6779   8.4791   3.2043   9.7318   5.5482   7.8522   3.9250   29.300   8.7810   26.607   7.2007 2.693787 11.35588 
1 1 1    7   39   21 o   26.939   5.8228   8.1880   3.3443   6.7596   6.0378   8.8202   4.0168   25.681   9.2172   28.197   7.1177 -2.515472 11.64554 
1 1 1    7   39   22 o   57.510   3.3713   34.393   3.6417   33.865   6.3043   34.658   4.4613   56.824   5.5472   58.197   3.8330 -1.373283 6.742671 
1 1 1    7   39   23 o   21.754   6.4119   2.8218   4.1278   2.0265   8.5078   3.0667   4.7207   23.392   10.063   20.116   7.9491 3.276102 12.82382 
1 1 1    7   39   24 o   77.388   2.8499   60.333   4.2792   66.298   7.0876   56.912   5.3680   80.133   4.4224   74.643   3.5958 5.489464 5.699732 
1 1 1    7   39   25 o   49.938   4.8523   27.124   4.5909   36.266   6.8616   19.715   6.1772   58.288   5.8860   41.588   7.7160 16.70031 9.704679 
1 1 1    7   39   26 o   28.684   6.9762   8.8028   4.1467   12.953   9.1692   7.7358   4.6493   31.614   11.357   25.755   8.1041 5.858957 13.95238 
1 1 1    7   39   27 o   27.699   7.2565   7.5732   5.0046   14.625   9.2683   4.6708   5.9459   32.945   11.459   22.452   8.9057 10.49226 14.51297 
1 1 1    7   39   28 o   32.077   6.7458   12.558   4.2408   13.990   8.6556   12.106   4.8647   32.180   11.085   31.974   7.6899 0.2058964 13.49155 
1 1 1    7   39   29 o   67.947   4.0191   47.574   4.7219   56.258   9.7177   44.890   5.4026   70.442   6.8977   65.451   4.1272 4.990570 8.038113 
1 1 1    7   39   30 o   54.778   4.6672   29.722   4.4915   44.599   9.4258   25.351   5.1089   61.299   7.6884   48.258   5.2933 13.04089 9.334387 
1 1 1    7   39   31 o   55.018   5.0453   0.0000   0.0000  ?   ?    32.829   5.5516  ?   ?    55.018   5.0453      ?      ? 
1 1 1    7   39   32 o   31.595   7.7159   0.0000   0.0000  ?   ?    12.405   4.8403  ?   ?    31.595   7.7159      ?      ? 
1 1 1    7   39   33 o   20.020   9.1497   0.0000   0.0000  ?   ?    0.1441   8.2605  ?   ?    20.020   9.1497      ?      ? 
1 1 1    7   39   34 o   18.614   8.6911   0.0000   0.0000  ?   ?   -1.0897   7.9560  ?   ?    18.614   8.6911      ?      ? 
1 1 1    7   40    0 f   20.213   7.3165   6.2396   3.7404   5.3294   5.7067   6.9251   4.9526   19.039   10.495   21.386   10.197 0.000000 0.000000 
1 1 1    7   40    1 o   80.179   1.9701   64.586   3.1588   64.192   4.4284   64.994   4.5072   79.933   2.7701   80.426   2.8021 -0.4930191 3.940195 
1 1 1    7   40    2 o   24.819   5.0017   6.5110   2.6054   6.9669   3.6907   6.0580   3.6786   25.592   7.0077   24.045   7.1386 1.546076 10.00342 
1 1 1    7   40    3 o  121.190   1.7686  147.518   4.1861  147.782   5.3736  147.111   6.6764  121.379   2.2136  121.000   2.7588 0.3787537 3.537104 
1 1 1    7   40    4 o  139.753   1.5008  195.917   4.1931  203.047   5.9395  188.832   5.9204  142.296   2.0870  137.211   2.1574 5.084366 3.001686 
1 1 1    7   40    5 o   86.673   1.8000   75.757   3.1042   79.319   4.2458   71.666   4.5499   88.893   2.3881   84.452   2.6938 4.440819 3.599949 
1 1 1    7   40    6 o  124.956   1.5133  156.979   3.7735  164.401   5.2512  149.055   5.4261  128.033   2.0507  121.880   2.2260 6.153336 3.026648 
1 1 1    7   40    7 o   44.424   2.7806   19.910   2.4674   19.001   3.3883   20.936   3.6001   43.350   3.9081   45.497   3.9564 -2.147556 5.561159 
1 1 1    7   40    8 o   35.147   3.7041   13.250   2.4065   17.884   3.3884   8.5344   3.4184   42.027   4.0313   28.266   6.2152 13.76054 7.408120 
1 1 1    7   40    9 o   20.155   4.7757   3.4549   2.5136   6.5420   3.5391   0.3122   3.5708   24.721   6.8990   15.589   6.6057 9.131290 9.551460 
1 1 1    7   40   10 o   35.886   3.3330   13.294   2.3593   11.285   3.4316   15.095   3.2489   33.213   5.1660   38.559   4.2129 -5.345623 6.666078 
1 1 1    7   40   11 o   35.698   3.4411   12.743   2.2730   12.321   2.7185   13.725   4.1436   34.867   3.8984   36.529   5.6717 -1.662113 6.882247 
1 1 1    7   40   12 o   94.890   2.4138   91.791   4.3488   88.389   7.3452   93.627   5.3963   93.361   3.9338   96.418   2.7984 -3.057465 4.827582 
1 1 1    7   40   13 o   62.229   3.9455   39.275   4.0098   40.938   8.7549   38.833   4.5107   62.534   7.0002   61.924   3.6421 0.6092300 7.890977 
1 1 1    7   40   14 o   33.091   5.3213   16.166   4.0033  -5.3371   9.0607   21.382   4.4626   20.497   9.4556   45.685   4.8841 -25.18727 10.64250 
1 1 1    7   40   15 f   34.603   5.0846   13.405   3.2958   11.083   5.5731   14.653   4.0871   31.515   8.6032   37.690   5.4220 -6.174620 10.16920 
1 1 1    7   40   16 o   43.964   5.1059   22.178   4.0984   13.500   6.1033   29.305   5.5309   34.603   8.7969   53.324   5.1861 -18.72113 10.21186 
1 1 1    7   40   17 o   61.020   3.4333   37.740   4.1364   42.406   6.5078   34.577   5.3579   64.044   5.0807   57.995   4.6193 6.048607 6.866698 
1 1 1    7   40   18 o   21.469   5.5852   4.2655   3.2414   1.7868   5.2347   5.8068   4.1281   19.584   8.1305   23.355   7.6598 -3.770552 11.17032 
1 1 1    7   40   19 o   38.799   4.7385   16.906   3.3265   14.160   5.6325   18.378   4.1222   35.425   8.1195   42.173   4.8873 -6.748039 9.476961 
1 1 1    7   40   20 o   31.020   5.5646   10.860   3.3602   11.176   5.6181   10.685   4.1927   31.061   8.7001   30.979   6.9404 0.8189392E-01 11.12928 
1 1 1    7   40   21 o   60.927   3.2527   39.028   3.6883   36.456   6.4029   40.306   4.5120   59.010   5.4253   62.844   3.5898 -3.834518 6.505454 
1 1 1    7   40   22 o   20.764   5.8766   2.0197   3.5804   6.4347   6.2749  -0.1115   4.3597   25.193   9.3533   16.336   7.1171 8.857267 11.75320 
1 1 1    7   40   23 o   70.940   3.1676   52.212   4.3380   52.303   7.1191   52.159   5.4710   70.645   5.0386   71.235   3.8401 -0.5900497 6.335134 
1 1 1    7   40   24 o   30.539   5.9368   10.815   3.6543   12.625   5.9485   9.7177   4.6313   32.272   8.9231   28.806   7.8333 3.466105 11.87355 
1 1 1    7   40   25 o   21.530   6.2533   3.6964   4.1854  -1.1160   8.5668   5.2052   4.7969   20.796   9.4492   22.264   8.1933 -1.468046 12.50665 
1 1 1    7   40   26 o   30.629   7.7782   0.0000   0.0000  ?   ?    11.107   4.7754  ?   ?    30.629   7.7782      ?      ? 
1 1 1    7   40   27 o   26.404   6.6695   8.2003   4.0981   8.9663   8.1857   7.9441   4.7341   27.119   10.530   25.689   8.1890 1.429632 13.33906 
1 1 1    7   40   28 o   17.844   5.7578  -0.6500   4.0064  -0.5034   8.0573  -0.6981   4.6177   19.989   9.1043   15.699   7.0512 4.290330 11.51555 
1 1 1    7   40   29 o   20.288   6.2161   2.6161   4.1721   2.6450   8.4923   2.6069   4.7900   21.869   9.7027   18.708   7.7728 3.160055 12.43219 
1 1 1    7   40   30 o   17.305   7.8285   0.0000   0.0000  ?   ?   -0.4802   5.7937  ?   ?    17.305   7.8285      ?      ? 
1 1 1    7   40   31 o   26.682   8.1838   0.0000   0.0000  ?   ?    9.1253   4.7819  ?   ?    26.682   8.1838      ?      ? 
1 1 1    7   40   32 o   33.392   11.184   0.0000   0.0000  ?   ?    17.429   8.8004  ?   ?    33.392   11.184      ?      ? 
1 1 1    7   40   33 o   21.057   9.4060   0.0000   0.0000  ?   ?    3.9582   8.1176  ?   ?    21.057   9.4060      ?      ? 
1 1 1    7   41    0 o   41.733   4.7410   18.758   3.6662   17.773   5.4049   19.598   4.9894   39.929   7.5249   43.538   5.7694 0.000000 0.000000 
1 1 1    7   41    1 o   12.825   4.1751  -2.5607   2.4826  -2.3303   3.5874  -2.7724   3.4391   13.168   6.0230   12.481   5.7834 0.6872311 8.350108 
1 1 1    7   41    2 o   51.675   2.9917   27.699   2.9875   24.501   4.7217   29.834   3.8580   49.018   4.8162   54.331   3.5504 -5.312321 5.983446 
1 1 1    7   41    3 o   28.963   4.5257   9.0368   2.5589   7.7591   3.6425   10.282   3.5957   26.818   6.7830   31.108   5.9933 -4.290274 9.051435 
1 1 1    7   41    4 o   63.019   2.5182   39.606   3.0748   38.040   3.8596   42.326   5.0872   61.413   3.1423   64.624   3.9360 -3.211025 5.036496 
1 1 1    7   41    5 o   45.800   3.0442   21.336   2.7816   21.050   4.0636   21.588   3.8156   45.482   4.4672   46.117   4.1368 -0.6343842 6.088470 
1 1 1    7   41    6 o  130.541   1.5253  171.233   3.9794  175.587   5.5723  166.701   5.6847  132.248   2.1068  128.833   2.2062 3.414597 3.050570 
1 1 1    7   41    7 o   60.456   2.6173   38.404   2.9407   41.296   3.6346   32.922   5.0038   64.029   2.8382   56.883   4.3984 7.146244 5.234592 
1 1 1    7   41    8 o  147.351   1.4628  217.809   4.3048  214.932   5.9147  221.048   6.2772  146.331   2.0210  148.372   2.1154 -2.040817 2.925638 
1 1 1    7   41    9 o   96.362   1.6884   93.200   3.2488   96.137   4.7570   90.632   4.4475   97.773   2.4327   94.952   2.3420 2.821243 3.376817 
1 1 1    7   41   10 o   94.786   2.1910   93.334   3.5487   85.599   7.0645   95.944   4.1041   91.837   3.8462   97.734   2.0996 -5.896843 4.382003 
1 1 1    7   41   11 o   74.984   1.9550   55.135   2.7801   52.066   3.3848   61.497   4.8736   71.947   2.3523   78.021   3.1233 -6.073380 3.909986 
1 1 1    7   41   12 o   97.184   2.3595   91.389   4.3076  107.819   7.7792   84.123   5.1730  103.045   3.7747   91.323   2.8323 11.72161 4.719090 
1 1 1    7   41   13 o   30.443   5.2507   11.246   3.4790   3.7101   5.8846   15.296   4.3135   22.462   8.8753   38.423   5.6131 -15.96190 10.50135 
1 1 1    7   41   14 o   28.943   5.2022   9.8312   3.2661   4.5394   5.3832   12.914   4.1087   22.713   8.6102   35.172   5.8407 -12.45947 10.40435 
1 1 1    7   41   15 f   65.955   2.9383   44.026   3.7485   46.605   6.2107   42.548   4.7015   67.275   4.6159   64.635   3.6369 2.640213 5.876542 
1 1 1    7   41   16 o   94.674   2.3455   90.498   4.2758   92.798   7.1134   89.198   5.3503   95.425   3.7272   93.922   2.8483 1.502708 4.690917 
1 1 1    7   41   17 o   36.861   5.0332   14.132   3.4580   18.629   5.8934   11.771   4.2704   41.012   7.4607   32.710   6.7578 8.302139 10.06630 
1 1 1    7   41   18 o   73.484   2.8114   56.498   3.9572   51.154   6.4278   59.760   5.0217   70.333   4.5696   76.636   3.2764 -6.303055 5.622771 
1 1 1    7   41   19 o   53.565   3.5002   29.878   3.5931   29.509   5.9727   30.088   4.4981   53.011   5.6335   54.120   4.1557 -1.109074 7.000451 
1 1 1    7   41   20 o   69.714   3.1374   52.622   4.0123   43.308   6.8725   57.439   4.9420   64.309   5.3434   75.120   3.2894 -10.81104 6.274724 
1 1 1    7   41   21 o   19.889   5.7148   2.6137   3.6153   0.4030   5.7333   4.0730   4.6582   18.744   8.1640   21.034   7.9990 -2.289930 11.42957 
1 1 1    7   41   22 o   42.610   6.3959   19.846   4.3010   24.886   10.092   18.727   4.7544   43.357   11.462   41.864   5.6784 1.492584 12.79172 
1 1 1    7   41   23 o   18.236   5.5771   0.8762   3.7030  -0.3578   5.9946   1.6376   4.7087   18.278   8.1258   18.194   7.6411 0.8399010E-01 11.15415 
1 1 1    7   41   24 o   20.332   6.2188   1.6651   4.4144   1.9889   7.6952   1.5063   5.3894   21.753   9.4663   18.910   8.0675 2.843517 12.43769 
1 1 1    7   41   25 o   16.956   5.4959  -1.5151   3.9595  -4.9740   7.6581  -0.2531   4.6257   17.658   8.3119   16.253   7.1925 1.404276 10.99182 
1 1 1    7   41   26 o   40.668   6.0367   17.086   4.2570   29.269   8.7624   13.322   4.8703   47.913   9.4813   33.423   7.4748 14.48990 12.07347 
1 1 1    7   41   27 o   24.830   5.9681   8.1344   4.0811  -1.5985   8.4940   11.056   4.6535   19.677   9.1068   29.984   7.7163 -10.30746 11.93627 
1 1 1    7   41   28 o   37.276   6.4852   14.614   4.1203   27.168   9.1559   11.426   4.6139   44.073   10.518   30.478   7.5893 13.59508 12.97044 
1 1 1    7   41   29 o   26.026   8.1067   0.0000   0.0000  ?   ?    8.5833   4.6680  ?   ?    26.026   8.1067      ?      ? 
1 1 1    7   41   30 o   45.972   5.4909   0.0000   0.0000  ?   ?    23.395   5.0486  ?   ?    45.972   5.4909      ?      ? 
1 1 1    7   41   31 o   31.899   11.305   0.0000   0.0000  ?   ?    16.648   9.0569  ?   ?    31.899   11.305      ?      ? 
1 1 1    7   42    0 o   98.896   2.4060   98.663   4.7061   99.029   7.1392   98.381   6.2583   99.000   3.6162   98.792   3.1746 0.000000 0.000000 
1 1 1    7   42    1 o   76.194   1.9903   58.528   3.0319   59.981   4.2729   57.054   4.3029   77.156   2.7690   75.231   2.8598 1.924904 3.980658 
1 1 1    7   42    2 o  120.305   1.5740  145.417   3.7868  147.963   5.3972  142.949   5.3143  121.342   2.2240  119.267   2.2279 2.074745 3.147964 
1 1 1    7   42    3 o  105.849   2.1010  109.341   4.0752  122.289   7.6311  104.175   4.8201  109.919   3.4712  101.779   2.3679 8.140312 4.201947 
1 1 1    7   42    4 o   57.977   2.9027   34.489   3.3204   36.349   4.4272   32.096   5.0201   59.872   3.6972   56.081   4.4758 3.791470 5.805321 
1 1 1    7   42    5 o   72.770   2.1197   53.853   3.0516   56.731   4.0965   50.265   4.5741   75.028   2.7300   70.512   3.2435 4.516647 4.239464 
1 1 1    7   42    6 o   76.538   2.0605   58.599   3.0590   57.078   3.8570   61.178   5.0223   75.289   2.5615   77.788   3.2282 -2.499435 4.120952 
1 1 1    7   42    7 o   70.798   1.9032   50.445   2.6930   48.316   3.7308   52.761   3.8912   69.240   2.6941   72.356   2.6889 -3.116135 3.806399 
1 1 1    7   42    8 o   47.769   2.6506   23.204   2.5282   22.462   3.6439   23.892   3.5105   47.007   3.8759   48.532   3.6167 -1.524708 5.301273 
1 1 1    7   42    9 o   86.286   1.8422   74.339   3.1487   79.914   4.8631   70.314   4.1317   89.012   2.7317   83.559   2.4723 5.452675 3.684379 
1 1 1    7   42   10 o   49.077   2.5377   24.509   2.4420   24.298   3.8421   24.651   3.1630   48.821   3.9349   49.333   3.2058 -0.5114098 5.075460 
1 1 1    7   42   11 o   69.547   2.8224   49.766   3.7222   48.286   6.3081   50.556   4.6103   68.503   4.6043   70.591   3.2655 -2.087120 5.644705 
1 1 1    7   42   12 o   50.222   3.5640   25.580   3.4566   28.182   5.7939   24.142   4.3070   51.972   5.5741   48.472   4.4428 3.500591 7.128020 
1 1 1    7   42   13 o   28.350   6.5863   8.7475   3.8284   7.8689   8.6724   8.9602   4.2667   28.346   10.875   28.353   7.4333 -0.7364273E-02 13.17265 
1 1 1    7   42   14 o   42.257   4.1523   17.918   3.4282   23.221   5.6158   14.767   4.3284   46.983   5.9764   37.531   5.7663 9.451420 8.304688 
1 1 1    7   42   15 o   22.767   5.9289   4.8230   3.6526   7.0201   5.1947   2.6746   5.1369   25.358   8.5926   20.177   8.1716 5.180407 11.85776 
1 1 1    7   42   16 o   21.278   5.4619   4.3513   3.1516   1.0223   5.2574   6.2185   3.9374   18.770   7.9867   23.786   7.4526 -5.016230 10.92377 
1 1 1    7   42   17 o   63.756   3.0585   40.332   3.7370   47.172   6.4486   36.874   4.5854   67.475   4.7785   60.036   3.8189 7.439453 6.117048 
1 1 1    7   42   18 o   65.808   2.9272   43.133   3.6962   49.780   6.3460   39.720   4.5471   69.307   4.5782   62.309   3.6488 6.998180 5.854357 
1 1 1    7   42   19 f   33.104   5.7612   13.336   3.8121   9.9376   6.0980   15.516   4.8840   28.914   9.3018   37.294   6.8001 -8.379978 11.52238 
1 1 1    7   42   20 o   88.212   2.7872   80.004   4.7334   81.982   7.8656   78.881   5.9267   88.682   4.4347   87.742   3.3774 0.9402542 5.574319 
1 1 1    7   42   21 o   37.531   6.7564   17.497   4.5174   16.785   10.085   17.676   5.0527   34.798   11.968   40.263   6.2745 -5.465561 13.51273 
1 1 1    7   42   22 o   86.384   3.7366   82.481   5.2526   73.771   10.966   85.075   5.9837   81.678   6.7129   91.090   3.2845 -9.411530 7.473300 
1 1 1    7   42   23 o   39.926   6.6078   18.769   5.0079   25.263   8.5774   15.411   6.1685   44.500   9.8967   35.351   8.7583 9.148521 13.21566 
1 1 1    7   42   24 o   50.961   5.3657   31.332   4.3503   27.856   8.7602   32.470   5.0120   46.511   9.7318   55.411   4.5226 -8.899666 10.73135 
1 1 1    7   42   25 o   22.154   6.4966   4.1619   3.9373   6.6303   8.9360   3.5673   4.3860   24.867   10.489   19.442   7.6686 5.425322 12.99323 
1 1 1    7   42   26 o   19.487   5.9156   2.5535   3.8631   0.0290   7.8407   3.3628   4.4393   19.819   9.0143   19.155   7.6628 0.6635609 11.83115 
1 1 1    7   42   27 o   27.896   6.6610   10.236   4.0810   10.293   8.6415   10.220   4.6298   27.224   10.756   28.568   7.8604 -1.344093 13.32193 
1 1 1    7   42   28 o   25.904   6.8483   7.3844   4.2044   13.912   8.6341   5.3553   4.8137   30.218   11.005   21.589   8.1544 8.629496 13.69661 
1 1 1    7   42   29 o   25.858   8.1133   0.0000   0.0000  ?   ?    8.5622   4.6643  ?   ?    25.858   8.1133      ?      ? 
1 1 1    7   42   30 o   14.295   6.9630   0.0000   0.0000  ?   ?   -7.1732   6.4050  ?   ?    14.295   6.9630      ?      ? 
1 1 1    7   43    0 o   89.509   2.5613   81.827   4.5218   75.128   6.7127   87.391   6.1182   86.014   3.9195   93.004   3.2983 0.000000 0.000000 
1 1 1    7   43    1 o   82.258   1.8722   68.226   3.0788   67.695   4.2858   68.792   4.4257   81.936   2.6153   82.581   2.6796 -0.6441498 3.744354 
1 1 1    7   43    2 o   67.081   2.1855   45.557   2.9246   45.926   4.0054   45.136   4.2803   67.402   2.9713   66.760   3.2057 0.6417313 4.370948 
1 1 1    7   43    3 o   34.356   4.5006   12.591   2.9612   14.144   4.5191   11.423   3.9200   36.183   6.4793   32.529   6.2483 3.653831 9.001204 
1 1 1    7   43    4 o   41.610   3.0418   17.682   2.5278   16.710   3.4664   18.786   3.6942   40.395   4.2906   42.826   4.3130 -2.431351 6.083699 
1 1 1    7   43    5 o   45.111   3.2417   21.027   2.8531   21.409   3.6759   20.449   4.5252   45.773   4.0153   44.448   5.0904 1.325096 6.483423 
1 1 1    7   43    6 o   81.350   1.8952   66.457   3.0682   70.520   4.6226   63.258   4.1020   83.534   2.7669   79.167   2.5907 4.366676 3.790463 
1 1 1    7   43    7 o   27.728   4.1846   8.3912   2.2937   10.297   3.1584   6.2650   3.3364   31.541   5.0068   23.914   6.7064 7.626797 8.369269 
1 1 1    7   43    8 o   61.621   2.1668   38.395   2.6608   39.252   3.9520   37.684   3.5987   62.220   3.1758   61.022   2.9487 1.197659 4.333677 
1 1 1    7   43    9 o   21.812   5.4589   4.2179   2.7396   6.3536   5.2084   3.4009   3.2212   24.697   8.5903   18.927   6.7384 5.770073 10.91789 
1 1 1    7   43   10 o   91.067   2.2173   81.549   3.4032   88.939   7.2146   79.434   3.8596   93.310   3.8659   88.825   2.1726 4.484909 4.434563 
1 1 1    7   43   11 o   40.514   4.4463   16.683   3.4612   20.164   5.9585   14.911   4.2521   43.336   6.8747   37.692   5.6407 5.644409 8.892637 
1 1 1    7   43   12 o  137.236   2.7876  188.056   6.0129  201.520   13.918  184.966   6.6672  139.140   5.0016  135.332   2.4633 3.807297 5.575243 
1 1 1    7   43   13 o   43.661   4.1957   20.345   3.4824   19.367   5.8171   20.891   4.3475   42.448   6.8520   44.875   4.8440 -2.426891 8.391346 
1 1 1    7   43   14 o  114.107   2.3413  132.875   5.3158  127.685   7.8309  137.311   7.2392  111.921   3.4984  116.293   3.1125 -4.372246 4.682576 
1 1 1    7   43   15 o   37.599   4.7533   15.567   3.3455   14.932   5.5058   15.938   4.2123   36.230   7.8207   38.968   5.4048 -2.737507 9.506610 
1 1 1    7   43   16 o   92.166   2.4357   87.402   4.2602   84.994   7.2129   88.691   5.2794   90.854   3.9695   93.477   2.8239 -2.622368 4.871476 
1 1 1    7   43   17 o   20.053   5.3888   0.6714   3.1819   8.7220   5.6206  -3.1255   3.8600   27.242   8.9379   12.865   6.0226 14.37684 10.77764 
1 1 1    7   43   18 o   86.002   2.7339   77.008   4.4985   74.295   7.4606   78.557   5.6388   84.377   4.4210   87.627   3.2175 -3.250687 5.467847 
1 1 1    7   43   19 o   23.065   5.9924   5.6353   3.5618   6.0428   5.7533   5.3820   4.5354   23.791   8.9315   22.338   7.9915 1.452610 11.98476 
1 1 1    7   43   20 o   57.384   3.5845   34.646   4.0098   36.253   6.4828   33.650   5.1030   58.106   5.5785   56.663   4.5030 1.442982 7.169092 
1 1 1    7   43   21 o   30.524   6.0964   12.397   3.9602   7.5400   7.5517   14.240   4.6510   25.794   10.093   35.254   6.8405 -9.460781 12.19289 
1 1 1    7   43   22 o   33.597   6.3344   11.454   3.9523   22.596   8.0588   7.9260   4.5351   41.617   9.8273   25.578   7.9952 16.03975 12.66882 
1 1 1    7   43   23 o   15.737   5.2582  -3.1299   3.8299  -4.5902   7.6717  -2.6452   4.4201   17.506   8.2634   13.968   6.5047 3.537862 10.51640 
1 1 1    7   43   24 o   32.187   6.9073   11.088   3.9697   21.470   9.3686   8.8156   4.3826   37.708   11.433   26.666   7.7548 11.04204 13.81461 
1 1 1    7   43   25 o   23.550   6.0165   7.0149   4.0127  -0.9599   8.3028   9.4452   4.5835   19.663   9.0635   27.436   7.9150 -7.772694 12.03308 
1 1 1    7   43   26 o   66.956   4.3859   44.105   4.8326   64.262   11.090   39.380   5.3691   73.189   7.5763   60.724   4.4210 12.46523 8.771858 
1 1 1    7   43   27 o   17.449   5.6887  -0.8875   4.0631  -0.5359   8.0910  -1.0061   4.6984   19.522   8.9777   15.375   6.9892 4.147249 11.37749 
1 1 1    7   43   28 o   40.467   6.1887   0.0000   0.0000  ?   ?    18.856   5.0088  ?   ?    40.467   6.1887      ?      ? 
1 1 1    7   44    0 o   19.235   6.9169   3.6246   4.2956  -3.7827   6.1103   10.863   6.0401   11.569   8.0362   26.901   11.260 0.000000 0.000000 
1 1 1    7   44    1 o   54.512   2.5823   30.498   2.7914   32.611   3.8005   28.024   4.1132   56.655   3.3540   52.368   3.9272 4.287304 5.164526 
1 1 1    7   44    2 f   23.997   4.6364   6.1626   2.3867   3.7827   3.2822   8.8330   3.4768   19.575   6.8183   28.419   6.2846 -8.844286 9.272820 
1 1 1    7   44    3 o   84.718   1.9730   73.128   3.3001   68.766   4.9977   76.501   4.3944   82.374   3.0335   87.061   2.5238 -4.687180 3.946091 
1 1 1    7   44    4 o   23.466   4.8986   4.3333   2.6329   11.060   4.5909   1.0366   3.2140   31.416   7.4167   15.516   6.4013 15.89997 9.797122 
1 1 1    7   44    5 o  146.449   2.0843  219.433   5.7295  223.583   7.0265  211.200   9.8976  148.885   2.3597  144.013   3.4363 4.871323 4.168537 
1 1 1    7   44    6 o   35.853   3.6260   13.351   2.5954   14.421   3.7979   12.413   3.5550   37.204   5.1041   34.503   5.1518 2.700935 7.252091 
1 1 1    7   44    7 o   63.304   2.4487   41.021   3.0112   40.157   4.8440   41.564   3.8443   62.608   3.8685   64.000   3.0034 -1.391899 4.897495 
1 1 1    7   44    8 o   67.122   2.3741   44.514   3.0677   50.858   5.2194   41.166   3.7918   70.538   3.6997   63.706   2.9760 6.832050 4.748138 
1 1 1    7   44    9 f   21.812   5.2125   4.9784   2.3467   3.2912   5.7730   5.3124   2.5685   21.554   8.6901   22.069   5.7587 -0.5151730 10.42498 
1 1 1    7   44   10 o   51.209   3.6585   28.475   3.4867   23.707   5.8278   31.134   4.3514   47.294   6.1612   55.124   3.9469 -7.829681 7.316968 
1 1 1    7   44   11 o   53.384   3.6253   30.516   3.6084   27.336   6.1561   32.180   4.4537   50.767   6.0631   56.002   3.9763 -5.235161 7.250680 
1 1 1    7   44   12 o   95.912   2.3261   95.268   4.3210   87.096   6.8624  100.636   5.5622   92.195   3.7216   99.628   2.7915 -7.433266 4.652202 
1 1 1    7   44   13 f   62.383   3.1493   39.528   3.7267   43.210   6.4888   37.717   4.5524   64.171   5.0558   60.595   3.7564 3.576412 6.298603 
1 1 1    7   44   14 o   79.165   2.6285   61.979   3.9232   71.998   7.0061   57.402   4.7352   83.337   4.2035   74.992   3.1571 8.344597 5.257045 
1 1 1    7   44   15 o   21.918   5.6175   2.7738   3.1565   10.140   5.8935  -0.1892   3.7378   28.897   9.1293   14.938   6.5484 13.95805 11.23501 
1 1 1    7   44   16 o   20.681   5.7159   3.8894   3.3307   2.8470   5.8728   4.3836   4.0439   20.681   8.6004   20.682   7.5314 -0.4673004E-03 11.43189 
1 1 1    7   44   17 o   57.059   3.9551   35.106   4.4833   32.745   6.5652   37.170   6.1371   54.981   5.9704   59.137   5.1889 -4.155682 7.910115 
1 1 1    7   44   18 o   32.505   5.7308   12.479   3.6606   13.837   5.7943   11.577   4.7225   33.680   8.5769   31.330   7.6029 2.349691 11.46157 
1 1 1    7   44   19 o   59.899   3.5670   38.383   4.1491   37.873   6.6692   38.705   5.2995   59.098   5.6425   60.700   4.3653 -1.601341 7.133973 
1 1 1    7   44   20 f   43.828   5.6592   0.0000   0.0000  ?   ?    20.983   4.9606  ?   ?    43.828   5.6592      ?      ? 
1 1 1    7   44   21 f   51.936   4.7543   28.680   4.1879   35.100   8.8668   26.836   4.7513   53.802   8.2403   50.069   4.7447 3.732197 9.508615 
1 1 1    7   44   22 o   26.879   6.0986   9.4805   4.6019  -0.6462   7.7611   14.971   5.7149   19.388   8.8643   34.369   8.3783 -14.98098 12.19720 
1 1 1    7   44   23 o   20.369   6.2635   2.2790   3.9336   5.3594   8.7477   1.4983   4.4039   23.608   10.180   17.130   7.2999 6.477995 12.52699 
1 1 1    7   44   24 o   49.639   5.3882   29.481   4.4127   29.677   8.7375   29.413   5.1126   47.172   9.5948   52.106   4.9060 -4.934429 10.77631 
1 1 1    7   44   25 o   34.009   5.8841   17.359   4.2142   7.8572   8.3310   20.627   4.8854   24.994   10.308   43.024   5.6776 -18.02938 11.76817 
1 1 1    7   44   26 o   17.758   5.7539   0.2421   4.0164  -4.4584   9.3066   1.3180   4.4524   18.691   8.9294   16.826   7.2593 1.865108 11.50789 
1 1 1    7   44   27 o   26.538   7.1157   10.284   4.8079   15.264   9.0118   8.3021   5.6844   29.000   11.097   24.077   8.9096 4.922562 14.23138 
1 1 1    7   45    0 o   74.321   2.7874   56.437   4.0966   55.679   6.0897   57.063   5.5367   73.779   4.1546   74.864   3.7173 0.000000 0.000000 
1 1 1    7   45    1 o   57.692   2.5685   34.524   2.9063   30.367   4.3908   37.765   3.8773   54.413   4.0347   60.970   3.1797 -6.556660 5.137010 
1 1 1    7   45    2 o   16.728   4.9041   1.2587   2.6446   0.7008   4.3031   1.5974   3.3524   17.022   7.2337   16.434   6.6237 0.5877457 9.808190 
1 1 1    7   45    3 o   42.274   3.3535   18.516   2.7371   18.481   4.4873   18.537   3.4540   42.048   5.3359   42.500   4.0636 -0.4521370 6.707089 
1 1 1    7   45    4 o   79.104   2.6074   63.659   4.0151   65.214   6.4973   62.699   5.1070   79.693   4.0765   78.515   3.2523 1.177887 5.214866 
1 1 1    7   45    5 o   46.993   3.1896   23.050   2.8561   22.038   4.7656   23.618   3.5679   45.932   5.1876   48.053   3.7125 -2.120594 6.379167 
1 1 1    7   45    6 o  113.403   2.0270  129.723   4.5848  142.738   6.7618  118.647   6.2376  118.650   2.8495  108.157   2.8836 10.49332 4.053947 
1 1 1    7   45    7 f   43.766   3.6630   20.092   3.2000   19.787   4.6500   20.367   4.4105   43.379   5.3597   44.153   4.9946 -0.7735977 7.326099 
1 1 1    7   45    8 o   99.003   2.1710   99.326   4.2818  104.448   6.4009   95.178   5.7604  101.252   3.1609   96.755   2.9768 4.496460 4.341951 
1 1 1    7   45    9 o   27.368   5.0028   9.3508   3.2023   1.8846   5.5804   13.017   3.9103   19.723   8.3025   35.014   5.5839 -15.29111 10.00553 
1 1 1    7   45   10 o   62.103   3.0577   38.207   3.6270   46.450   6.3420   34.200   4.4214   66.601   4.7612   57.605   3.8377 8.996380 6.115321 
1 1 1    7   45   11 o   50.012   5.4501   26.876   3.9231   30.947   9.6604   26.072   4.2930   49.959   10.022   50.066   4.2874 -0.1068802 10.90015 
1 1 1    7   45   12 o   25.437   5.7861   7.4243   3.2636   8.0918   5.3657   7.0323   4.1116   26.203   8.7328   24.672   7.5929 1.531460 11.57212 
1 1 1    7   45   13 o   32.481   5.9714   12.094   3.8531   16.131   6.3013   9.6831   4.8696   36.465   8.7407   28.497   8.1381 7.968220 11.94270 
1 1 1    7   45   14 o   40.832   4.6557   17.844   3.4487   20.592   6.2485   16.640   4.1357   42.118   7.7045   39.546   5.2289 2.571438 9.311367 
1 1 1    7   45   15 o   25.260   5.9698   7.6115   3.6312   5.4200   5.7622   9.0551   4.6766   22.982   8.8527   27.538   8.0114 -4.556726 11.93954 
1 1 1    7   45   16 f   18.962   5.6663   1.7604   3.5433   3.4218   5.9853   0.8640   4.3964   21.065   8.7164   16.859   7.2425 4.206184 11.33265 
1 1 1    7   45   17 o   25.174   6.0940   7.5277   3.5983   8.3569   5.9900   7.0595   4.5010   26.023   9.1965   24.325   7.9983 1.697868 12.18801 
1 1 1    7   45   18 o   33.445   6.6609   12.005   3.9705   21.308   8.7709   9.6074   4.4529   38.841   10.868   28.049   7.7049 10.79185 13.32183 
1 1 1    7   45   19 o   24.605   7.9494   0.0000   0.0000  ?   ?    7.4517   4.4503  ?   ?    24.605   7.9494      ?      ? 
1 1 1    7   45   20 o   18.517   5.8059   0.9922   3.8292   1.7203   7.5284   0.7381   4.4474   20.527   9.1180   16.506   7.1900 4.020603 11.61176 
1 1 1    7   45   21 o   45.860   6.1083   25.330   5.0104   29.600   9.3054   23.587   5.9459   46.319   10.313   45.401   6.5482 0.9171982 12.21658 
1 1 1    7   45   22 o   31.445   6.7087   12.769   4.0074   15.110   9.1511   12.214   4.4575   31.142   11.331   31.749   7.1864 -0.6061115 13.41738 
1 1 1    7   45   23 o   47.123   5.4047   23.745   4.3011   34.276   9.0725   20.692   4.8849   51.146   9.2047   43.100   5.6669 8.045521 10.80931 
1 1 1    7   45   24 o   52.416   4.9679   30.653   4.4701   36.477   9.1922   28.849   5.1158   53.451   8.5987   51.381   4.9783 2.070038 9.935818 
1 1 1    7   45   25 o   39.424   6.9727   21.890   5.2635   27.878   9.0944   18.875   6.4543   42.056   10.766   36.792   8.8635 5.264393 13.94536 
1 1 1    7   46    0 o   27.059   7.2827   10.648   3.6939   10.539   5.4126   10.744   5.0539   26.587   10.580   27.531   10.011 0.000000 0.000000 
1 1 1    7   46    1 o   74.107   2.2672   56.097   3.3549   52.031   4.7041   60.306   4.7861   71.329   3.2975   76.885   3.1125 -5.555649 4.534439 
1 1 1    7   46    2 o   39.048   5.6760   23.292   3.5748   8.1214   8.4270   26.621   3.9475   27.299   10.666   50.797   3.8856 -23.49787 11.35201 
1 1 1    7   46    3 f   19.392   4.8049   3.1277   2.7609  -2.2687   4.3582   6.7451   3.5682   14.430   6.6161   24.354   6.9697 -9.924557 9.609889 
1 1 1    7   46    4 o   21.029   5.9981   3.2873   3.4810   4.7465   6.9122   2.7914   4.0293   23.408   9.4793   18.650   7.3521 4.757496 11.99627 
1 1 1    7   46    5 o   12.276   4.2306  -7.2395   3.2244  -5.6998   5.0852  -8.2747   4.1697   13.710   6.5619   10.841   5.3417 2.868778 8.461230 
1 1 1    7   46    6 o   25.007   5.8654   7.2277   3.3839   6.7807   5.5321   7.4949   4.2775   24.613   8.8238   25.401   7.7299 -0.7882595 11.73079 
1 1 1    7   46    7 f   16.521   4.9470   0.8683   2.8213   0.0185   3.7971   1.9156   4.2155   15.217   6.6359   17.824   7.3386 -2.606823 9.893906 
1 1 1    7   46    8 o   64.715   2.7753   43.725   3.5556   39.953   5.2606   46.897   4.8244   61.934   4.2469   67.495   3.5739 -5.560566 5.550544 
1 1 1    7   46    9 o   52.599   3.4877   27.470   3.4721   34.873   6.2301   24.134   4.1817   57.115   5.4540   48.083   4.3484 9.032001 6.975347 
1 1 1    7   46   10 o   67.470   3.9345   42.526   4.0736   59.717   10.246   39.298   4.4395   73.182   7.0002   61.758   3.5943 11.42324 7.869057 
1 1 1    7   46   11 o   32.142   5.4211   11.075   3.3579   17.177   5.7739   7.9559   4.1278   38.239   7.8198   26.046   7.5103 12.19302 10.84225 
1 1 1    7   46   12 o   74.327   3.1031   58.058   4.5673   56.978   6.9155   58.894   6.0825   73.452   4.7075   75.201   4.0441 -1.749474 6.206112 
1 1 1    7   46   13 o   26.692   5.7552   8.3089   3.2317   10.015   5.4832   7.4005   4.0003   28.360   8.7765   25.025   7.4473 3.335094 11.51043 
1 1 1    7   46   14 o   54.240   3.7028   31.701   3.8758   31.694   6.3421   31.705   4.8965   53.703   5.9047   54.776   4.4696 -1.072487 7.405571 
1 1 1    7   46   15 o   33.549   4.8414   15.371   3.7188   1.6448   5.8274   24.802   4.8302   19.097   8.2729   48.002   5.0313 -28.90445 9.682714 
1 1 1    7   46   16 o   60.382   3.4058   39.530   3.9576   37.535   6.4219   40.751   5.0252   58.524   5.4866   62.241   4.0369 -3.717438 6.811692 
1 1 1    7   46   17 o   16.299   5.3413  -1.6850   3.6131  -1.0561   7.2104  -1.8959   4.1751   18.613   8.5241   13.985   6.4388 4.628152 10.68262 
1 1 1    7   46   18 o   21.713   6.1431   4.3944   3.6516   7.2866   7.0558   3.3364   4.2676   24.479   9.7039   18.947   7.5355 5.531704 12.28615 
1 1 1    7   46   19 o   22.728   6.3086   5.8758   3.8600   4.1346   8.4492   6.3350   4.3393   22.601   9.8769   22.854   7.8513 -0.2522278 12.61723 
1 1 1    7   46   20 o   59.745   4.3954   38.762   4.5594   44.335   9.1968   36.945   5.2499   60.737   7.5709   58.753   4.4678 1.984123 8.790889 
1 1 1    7   46   21 o   30.450   6.5578   11.050   3.6624   16.116   8.5298   9.9054   4.0552   32.402   11.011   28.498   7.1263 3.903868 13.11556 
1 1 1    7   46   22 o   53.293   5.1315   32.854   5.0839   37.818   9.1871   30.663   6.1036   54.532   8.4236   52.054   5.8628 2.477871 10.26304 
1 1 1    7   46   23 o   18.672   5.8068   1.5416   4.6010  -6.7994   8.0859   5.5354   5.5951   16.160   7.8605   21.183   8.5491 -5.023384 11.61358 
1 1 1    7   47    0 o   68.006   4.3409   49.937   4.9956   50.602   5.8039   48.037   9.8135   70.065   4.1725   65.946   7.6134 0.000000 0.000000 
1 1 1    7   47    1 o   41.592   5.3139   20.617   4.1575   15.393   6.3194   24.603   5.5204   35.424   8.9190   47.760   5.7793 -12.33646 10.62776 
1 1 1    7   47    2 o   82.587   2.5455   70.328   4.1717   70.586   5.5727   69.999   6.2919   82.918   3.3604   82.257   3.8245 0.6604538 5.091097 
1 1 1    7   47    3 o   31.938   5.9267   14.177   4.0815   16.879   4.6274   4.7072   8.6621   39.506   5.8566   24.371   10.305 15.13496 11.85338 
1 1 1    7   47    4 o   90.931   2.2575   84.410   4.0947   88.683   6.0645   80.830   5.5509   92.992   3.2608   88.871   3.1230 4.120964 4.515096 
1 1 1    7   47    5 o   31.619   5.0942   11.765   3.1645   9.5950   4.6088   13.700   4.3527   28.386   7.8568   34.853   6.4866 -6.467077 10.18846 
1 1 1    7   47    6 o   67.137   2.7407   47.083   3.6519   42.310   5.2955   51.411   5.0429   63.687   4.1575   70.586   3.5722 -6.899590 5.481327 
1 1 1    7   47    7 o   63.319   3.0190   41.417   3.7248   44.436   6.0666   39.589   4.7191   64.864   4.6764   61.773   3.8196 3.090412 6.038075 
1 1 1    7   47    8 o   55.717   3.4318   32.614   3.7130   34.562   6.0803   31.456   4.6888   56.664   5.3653   54.769   4.2805 1.894341 6.863567 
1 1 1    7   47    9 o   68.896   2.9844   50.719   3.8476   46.889   6.5768   52.712   4.7442   66.264   4.9626   71.527   3.3163 -5.263474 5.968715 
1 1 1    7   47   10 o   29.944   6.6568   11.478   4.1265   11.414   8.5481   11.498   4.7119   29.029   10.889   30.860   7.6603 -1.830866 13.31357 
1 1 1    7   47   11 o   65.221   3.2607   45.735   4.1542   42.550   6.4581   47.982   5.4257   62.786   5.1429   67.656   4.0098 -4.870029 6.521389 
1 1 1    7   47   12 o   37.211   5.7576   17.107   4.1671   17.852   5.9773   16.402   5.8126   38.061   8.0947   36.361   8.1899 1.700630 11.51514 
1 1 1    7   47   13 o   31.292   6.1919   12.695   4.0288   12.333   5.7002   13.057   5.6950   30.790   8.8085   31.795   8.7044 -1.005367 12.38372 
1 1 1    7   47   14 o   49.430   4.2907   27.339   4.2360   26.181   5.8080   28.655   6.1916   48.371   6.0037   50.489   6.1316 -2.118546 8.581388 
1 1 1    7   47   15 o   52.669   5.7034   35.663   5.0867   28.166   9.0096   39.171   6.1628   45.340   10.185   59.999   5.1358 -14.65862 11.40677 
1 1 1    7   47   16 o   22.188   6.4274   5.1137   4.3845   3.9633   8.0419   5.6002   5.2303   22.257   9.6812   22.118   8.4571 0.1385822 12.85488 
1 1 1    7   47   17 o   51.116   5.9370   34.944   5.1905   25.303   8.9392   39.848   6.3754   41.985   10.630   60.246   5.2911 -18.26102 11.87405 
1 1 1    7   47   18 o   34.080   8.8355   0.0000   0.0000  ?   ?    15.321   6.0711  ?   ?    34.080   8.8355      ?      ? 
1 1 1    7   47   19 o   40.626   6.2950   21.721   4.9219   20.653   8.0660   22.355   6.2126   37.825   10.361   43.427   7.1529 -5.601818 12.59010 
1 1 1    7   47   20 o   27.519   7.7379   12.147   6.3672   12.268   8.8641   12.017   9.1519   27.661   10.905   27.377   10.981 0.2843800 15.47573 
1 1 1    7   48    0 o   38.891   8.6522   21.815   6.0760   26.973   8.7776   17.069   8.4190   45.645   11.107   32.138   13.269 0.000000 0.000000 
1 1 1    7   48    1 o   79.071   2.7617   63.899   4.1269   61.140   5.0258   69.611   7.2312   77.013   3.2630   81.130   4.4566 -4.117126 5.523404 
1 1 1    7   48    2 o   74.852   3.1037   60.802   4.4794   67.867   5.8671   50.929   6.9360   80.842   3.6287   68.861   5.0362 11.98140 6.207344 
1 1 1    7   48    3 o   95.067   3.4059   93.011   5.4345   90.056   6.1620  103.357   11.529   93.411   3.2983   96.723   5.9599 -3.312683 6.811728 
1 1 1    7   48    4 o   71.331   2.7157   52.703   3.8586   48.111   5.1862   58.397   5.7749   67.895   3.8193   74.767   3.8619 -6.871544 5.431500 
1 1 1    7   48    5 o   72.444   3.7309   54.709   5.4056   54.709   5.4056  ?   ?    72.444   3.7309  ?   ?       ?      ? 
1 1 1    7   48    6 o   36.959   4.5713   15.598   3.3006   15.291   4.7886   15.875   4.5556   36.155   6.8705   37.763   6.0318 -1.608284 9.142539 
1 1 1    7   48    7 o   59.381   2.9390   37.145   3.4879   38.868   5.0425   35.564   4.8297   60.702   4.1534   58.060   4.1592 2.641846 5.877915 
1 1 1    7   48    8 o   24.214   5.4337   6.9988   3.1349   10.011   4.4348   3.9898   4.4321   28.526   7.6244   19.903   7.7438 8.622478 10.86733 
1 1 1    7   48    9 o   27.112   7.1648   0.0000   0.0000  ?   ?    8.8915   3.9442  ?   ?    27.112   7.1648      ?      ? 
1 1 1    7   48   10 o   21.131   5.3521   1.5102   3.3932   11.447   5.6150  -4.2059   4.2587   29.580   8.8275   12.683   6.0546 16.89719 10.70430 
1 1 1    7   48   11 f   16.045   5.2025  -2.1832   3.8542  -5.1631   5.3934   0.9266   5.5097   14.100   6.7508   17.990   7.9178 -3.890334 10.40507 
1 1 1    7   48   12 o   32.199   5.8637   12.824   3.7145   15.148   6.0542   11.420   4.7040   34.076   8.8179   30.322   7.7315 3.754620 11.72740 
1 1 1    7   48   13 o   22.386   5.9925   5.4800   3.6179   7.9767   5.8467   3.9307   4.6056   24.929   9.0580   19.843   7.8483 5.086294 11.98506 
1 1 1    7   48   14 f   52.699   5.0775   33.466   4.3244   31.051   8.5871   34.286   5.0054   48.758   9.1433   56.639   4.4187 -7.880474 10.15504 
1 1 1    7   48   15 o   25.276   6.0936   8.8107   3.9618   2.2379   8.3782   10.704   4.4963   21.248   9.5218   29.304   7.6067 -8.056183 12.18713 
1 1 1    7   48   16 o   18.671   5.8216   1.5880   3.9009   1.2333   7.4955   1.7198   4.5683   19.929   8.9658   17.413   7.4282 2.515911 11.64319 
1 1 1    7   48   17 o   35.780   7.1652   0.0000   0.0000  ?   ?    15.691   4.9464  ?   ?    35.780   7.1652      ?      ? 
1 1 1    7   48   18 o   27.905   6.7255   11.088   4.1792   14.343   7.9566   9.8476   4.9112   29.174   10.570   26.635   8.3190 2.538847 13.45103 
1 1 1    7   49    0 o   14.963   6.9714  -0.5111   5.4946  -6.9628   7.9825   5.2982   7.5747   11.801   8.4144   18.125   11.118 0.000000 0.000000 
1 1 1    7   49    1 o   20.823   6.1110   3.8559   4.1723   3.7101   6.2493   3.9732   5.6044   20.941   8.7992   20.704   8.4824 0.2366562 12.22196 
1 1 1    7   49    2 o   28.611   6.2889   10.739   4.1121   7.7843   5.8446   13.635   5.7867   24.825   9.0528   32.397   8.7321 -7.572493 12.57789 
1 1 1    7   49    3 o   67.731   3.6476   49.967   4.9362   47.619   6.9827   52.312   6.9791   65.998   5.2901   69.465   5.0235 -3.467278 7.295251 
1 1 1    7   49    4 o   31.720   5.8831   13.168   3.7216   14.051   4.5644   11.417   6.4280   34.484   6.8617   28.956   9.5583 5.527485 11.76619 
1 1 1    7   49    5 o   70.117   3.3002   53.323   4.4083   54.892   5.5267   50.578   7.3090   72.340   3.8199   67.895   5.3826 4.444984 6.600311 
1 1 1    7   49    6 o   35.711   6.1419   18.844   4.1572   20.848   4.6613   11.054   9.1908   43.606   5.3448   27.817   11.060 15.78952 12.28371 
1 1 1    7   49    7 o   38.566   4.9536   17.636   3.7041   18.832   5.0415   16.234   5.4603   40.827   6.1742   36.305   7.7482 4.522545 9.907292 
1 1 1    7   49    8 o   53.176   4.2301   28.014   3.9778   24.133   4.5444   40.731   8.2260   47.278   4.8060   59.074   6.9625 -11.79560 8.460125 
1 1 1    7   49    9 o   21.079   5.9935   4.4494   3.9148   6.0453   5.5998   2.9238   5.4750   22.655   8.7270   19.504   8.2176 3.151825 11.98706 
1 1 1    7   49   10 o   47.076   4.7677   25.620   4.3090   31.956   6.3718   20.281   5.8493   53.257   5.9821   40.895   7.4255 12.36262 9.535398 
1 1 1    7   49   11 o   24.095   5.4969   4.1911   3.5261   14.968   5.9720  -1.5768   4.3691   33.730   8.7716   14.459   6.6273 19.27167 10.99371 
1 1 1    7   49   12 o   50.557   4.6439   26.366   4.1948   37.362   8.4796   22.803   4.8268   55.601   7.6254   45.513   5.3026 10.08784 9.287827 
1 1 1    7   49   13 f   16.728   5.3752  -5.3780   3.7782   6.1983   6.8512 -10.4370   4.5291   22.971   9.3893   10.486   5.2359 12.48443 10.75050 
1 1 1    7   49   14 o   40.078   6.1126   19.465   4.2526   25.815   8.6964   17.469   4.8753   41.463   10.477   38.693   6.3001 2.770718 12.22515 
1 1 1    7   49   15 o   37.777   6.0457   22.305   4.3145   14.644   8.5129   24.952   5.0049   28.729   10.846   46.824   5.3443 -18.09480 12.09142 
1 1 1    7   50    0 o   14.296   6.9418  -1.4783   5.7775  -0.3573   9.6734  -2.0999   7.2034   15.638   10.639   12.953   8.9201 0.000000 0.000000 
1 1 1    7   50    1 o   50.431   4.4668   29.122   4.4796   26.373   6.4000   31.762   6.2722   47.689   6.7102   53.174   5.8978 -5.485779 8.933667 
1 1 1    7   50    2 o   15.326   5.0625  -3.8405   3.9601   0.2343   5.6446  -7.7902   5.5572   17.509   7.8317   13.143   6.4172 4.365951 10.12504 
1 1 1    7   50    3 o   48.934   4.7657   27.702   4.6506   29.150   6.8970   26.495   6.2976   49.932   6.9064   47.935   6.5689 1.996944 9.531466 
1 1 1    7   50    4 o   31.187   6.3747   13.117   4.2275   14.385   5.8413   11.722   6.1262   33.102   8.7063   29.272   9.3139 3.829592 12.74947 
1 1 1    7   50    5 o   22.047   6.1142   4.3725   4.4569   9.7674   6.0349  -2.1000   6.6103   26.888   9.2569   17.206   7.9901 9.681976 12.22836 
1 1 1    7   50    6 o   68.029   3.6488   50.688   4.9630   49.064   6.9703   52.358   7.0684   66.864   5.2123   69.194   5.1076 -2.330475 7.297678 
1 1 1    7   50    7 o   23.724   6.4083   6.9611   3.9647   7.1914   4.5335   6.2125   8.1748   23.876   8.0271   23.572   9.9917 0.3046093 12.81670 
1 1 1    7   50    8 o   70.344   4.4124   51.859   5.6285   45.489   6.5492   69.858   11.008   64.339   5.0896   76.349   7.2093 -12.01041 8.824844 
1 1 1    7   50    9 o   44.059   5.3733   24.173   4.5781   20.494   6.4579   27.889   6.4911   39.541   8.4171   48.576   6.6814 -9.034779 10.74658 
1 1 1    7   50   10 o   30.393   6.6967   11.971   4.0427   18.477   8.1063   9.8174   4.6641   33.738   10.712   27.047   8.0399 6.691587 13.39339 
1 1 1    7   51    0 o   17.019   7.6410   2.5761   5.7284   10.269   8.7759  -3.1347   7.5614   21.576   12.560   12.462   8.7055 0.000000 0.000000 
1 1 1    7   51    1 o   26.173   6.4979   10.177   4.2274   10.765   5.8772   9.5453   6.0853   26.964   9.1396   25.382   9.2391 1.582806 12.99590 
1 1 1    7   51    2 o   27.506   6.6222   11.416   4.3515   12.451   6.4515   10.552   5.8942   28.400   9.5757   26.612   9.1497 1.787571 13.24430 
1 1 1    7   51    3 o   16.984   5.4805  -0.3913   4.2211   2.9670   5.9897  -3.7048   5.9496   19.003   8.3100   14.966   7.1473 4.037192 10.96090 
1 1 1    8    0    0 o  856.706   8.3536  7345.28  143.101  7345.28  143.101  7345.28  143.101  856.706   8.3536  856.706   8.3536 0.000000 0.000000 
1 1 1    8    0    1 o  345.458   2.9960  1197.11   18.051  1188.43   35.634  1200.11   20.936  344.553   5.1736  346.364   3.0228 0.000000 0.000000 
1 1 1    8    0    2 o  127.818   2.0297  160.658   4.4674  169.531   9.1108  157.849   5.1259  130.051   3.5085  125.584   2.0420 0.000000 0.000000 
1 1 1    8    0    3 o  311.606   2.7992  967.653   15.041  979.604   30.350  963.763   17.317  312.822   4.8537  310.391   2.7901 0.000000 0.000000 
1 1 1    8    0    4 o  257.361   2.9695  661.159   15.247  633.675   20.803  693.060   22.413  251.598   4.1367  263.124   4.2614 0.000000 0.000000 
1 1 1    8    0    5 o  593.632   5.0919  3548.26   57.535  3461.06   97.030  3595.54   71.451  587.867   8.2564  599.397   5.9616 0.000000 0.000000 
1 1 1    8    0    6 o  453.386   4.0486  2029.67   33.897  1986.57   40.557  2129.56   61.739  445.580   4.5521  461.192   6.6966 0.000000 0.000000 
1 1 1    8    0    7 o  252.033   2.1080  635.254   10.620  653.438   15.196  617.896   14.847  255.558   2.9741  248.507   2.9883 0.000000 0.000000 
1 1 1    8    0    8 f   35.123   4.7732   13.592   2.9887   14.365   4.1384   12.750   4.3208   36.711   6.0680   33.536   7.3698 0.000000 0.000000 
1 1 1    8    0    9 o  169.709   2.2211  289.885   7.1206  293.144   8.7707  283.582   12.196  171.150   2.5636  168.268   3.6278 0.000000 0.000000 
1 1 1    8    0   10 o  211.782   1.9627  448.505   8.3063  457.953   11.964  439.715   11.541  213.933   2.7974  209.630   2.7537 0.000000 0.000000 
1 1 1    8    0   11 o  300.228   2.3791  901.430   14.277  885.976   19.898  917.830   20.498  297.577   3.3442  302.879   3.3848 0.000000 0.000000 
1 1 1    8    0   12 o  129.319   1.9076  167.260   4.9259  175.087   7.1056  160.018   6.8349  132.232   2.6892  126.406   2.7063 0.000000 0.000000 
1 1 1    8    0   13 o  148.263   1.9509  220.031   5.7777  218.906   8.0367  221.235   8.3121  147.872   2.7195  148.653   2.7980 0.000000 0.000000 
1 1 1    8    0   14 o   71.035   3.6251   48.300   4.8508   60.966   8.5995   42.389   5.8745   77.459   5.6099   64.612   4.5927 0.000000 0.000000 
1 1 1    8    0   15 f  348.858   3.2866  1228.20   21.893  1183.42   36.544  1253.26   27.343  343.808   5.3175  353.909   3.8641 0.000000 0.000000 
1 1 1    8    0   16 o  101.589   2.5055  104.062   5.0470  116.138   7.1088   91.789   7.1667  107.605   3.3101   95.574   3.7620 0.000000 0.000000 
1 1 1    8    0   17 o   66.909   3.2638   45.844   4.2805   51.124   5.9224   40.069   6.1939   71.122   4.1939   62.696   5.0020 0.000000 0.000000 
1 1 1    8    0   18 o  385.043   3.6276  1482.38   26.097  1479.32   31.682  1488.83   46.025  384.494   4.1210  385.592   5.9713 0.000000 0.000000 
1 1 1    8    0   19 o  638.139   5.5059  4099.53   66.691  4015.24  113.251  4144.28   82.516  632.907   8.9509  643.371   6.4143 0.000000 0.000000 
1 1 1    8    0   20 o  140.786   2.1665  198.381   6.0879  195.128   8.3982  201.983   8.8376  139.573   3.0117  141.999   3.1152 0.000000 0.000000 
1 1 1    8    0   21 o   48.808   5.3436   24.524   4.7295   23.388   5.8821   26.602   7.9546   48.076   6.0558   49.540   8.8058 0.000000 0.000000 
1 1 1    8    0   22 o  307.831   2.5083  948.236   15.434  942.157   21.565  954.619   22.099  306.821   3.5154  308.840   3.5789 0.000000 0.000000 
1 1 1    8    0   23 o   78.492   2.9038   61.960   4.5161   55.219   6.2145   69.505   6.5741   73.923   4.2324   83.060   3.9769 0.000000 0.000000 
1 1 1    8    0   24 f  158.384   2.0753  251.206   6.5671  250.861   9.1796  251.569   9.3988  158.275   2.9021  158.493   2.9674 0.000000 0.000000 
1 1 1    8    0   25 o  386.835   2.9426  1497.03   22.745  1465.48   31.472  1531.53   32.908  382.576   4.1142  391.095   4.2083 0.000000 0.000000 
1 1 1    8    0   26 o   43.140   5.1447   20.682   3.8477   25.644   5.3778   15.477   5.5074   49.695   5.5296   36.584   8.6772 0.000000 0.000000 
1 1 1    8    0   27 f  181.307   2.0922  329.182   7.5819  327.822   10.716  330.545   10.729  180.932   2.9631  181.683   2.9544 0.000000 0.000000 
1 1 1    8    0   28 o  133.641   2.6358  180.187   6.6395  176.215   11.395  182.229   8.1697  132.441   4.3118  134.842   3.0328 0.000000 0.000000 
1 1 1    8    0   29 o  203.570   2.5963  420.880   10.085  395.812   16.730  435.186   12.639  198.672   4.2148  208.467   3.0328 0.000000 0.000000 
1 1 1    8    0   30 o  135.831   2.1901  184.959   5.9426  186.738   8.4139  183.189   8.3944  136.485   3.0859  135.177   3.1086 0.000000 0.000000 
1 1 1    8    0   31 o  115.509   3.1294  137.839   6.4211  142.495   7.6069  126.300   11.976  119.182   3.1964  111.836   5.3810 0.000000 0.000000 
1 1 1    8    0   32 o  223.577   2.2447  500.555   10.031  509.880   14.339  491.617   14.038  225.616   3.1791  221.537   3.1697 0.000000 0.000000 
1 1 1    8    0   33 o  126.969   2.2631  161.812   5.7355  165.584   8.0424  157.907   8.1818  128.487   3.1338  125.451   3.2659 0.000000 0.000000 
1 1 1    8    0   34 o   83.334   2.8777   70.118   4.7701   71.494   6.7066   68.708   6.7861   84.181   4.0028   82.488   4.1355 0.000000 0.000000 
1 1 1    8    0   35 o   44.373   5.5760   21.941   4.3169   16.749   6.0679   27.263   6.1427   37.769   9.2861   50.977   6.1755 0.000000 0.000000 
1 1 1    8    0   36 o   17.768   7.2975   4.0428   4.2110   4.9180   5.8258   3.0851   6.0939   18.701   10.483   16.834   10.155 0.000000 0.000000 
1 1 1    8    0   37 o   36.649   6.5968   16.818   4.5971   26.046   6.5423   7.8172   6.4611   50.548   6.4261   22.751   11.523 0.000000 0.000000 
1 1 1    8    0   38 o   94.727   4.1369   90.575   7.8052   90.575   7.8052   90.575   7.8052   94.727   4.1369   94.727   4.1369 0.000000 0.000000 
1 1 1    8    0   39 o   79.608   3.3055   64.316   5.2235   62.546   7.2826   66.191   7.4963   78.469   4.6749   80.747   4.6746 0.000000 0.000000 
1 1 1    8    0   40 o   60.039   4.8660   36.719   5.5662   42.947   9.1959   33.118   6.9926   63.865   7.3666   56.214   6.3597 0.000000 0.000000 
1 1 1    8    0   41 o   24.176   7.9572   8.6314   4.6059   12.165   6.4725   5.0068   6.5558   29.315   11.547   19.037   10.952 0.000000 0.000000 
1 1 1    8    0   42 o   27.898   8.7880   8.9457   5.3444   20.245   9.8257   4.1983   6.3690   37.856   14.032   17.939   10.585 0.000000 0.000000 
1 1 1    8    0   43 o   69.100   3.6509   49.124   4.9811   52.883   7.1409   45.562   6.9515   71.767   5.0248   66.433   5.2979 0.000000 0.000000 
1 1 1    8    0   44 o   34.200   7.7965   15.573   4.7743   12.948   6.6766   18.321   6.8299   29.914   11.714   38.486   10.292 0.000000 0.000000 
1 1 1    8    0   45 o   34.743   7.5470   16.076   4.7749   11.528   6.6628   20.877   6.8464   27.447   11.866   42.039   9.3291 0.000000 0.000000 
1 1 1    8    0   46 o   15.669   7.2234   0.8903   5.1322   1.4088   8.4953   0.5923   6.4403   16.833   10.925   14.505   9.4531 0.000000 0.000000 
1 1 1    8    0   47 o   16.053   10.066   2.6540   6.5334   2.6540   6.5334   2.6540   6.5334   16.053   10.066   16.053   10.066 0.000000 0.000000 
1 1 1    8    0   48 o   31.742   9.4744   16.710   6.3601   12.900   9.2774   20.089   8.7361   26.618   13.734   36.867   13.055 0.000000 0.000000 
1 1 1    8    0   49 o   24.525   13.153   11.219   8.7551   11.219   8.7551   11.219   8.7551   24.525   13.153   24.525   13.153 0.000000 0.000000 
1 1 1    8    0   50 o   34.966   7.4172   17.619   6.4639   2.7932   8.8997   34.172   9.4039   17.002   11.094   52.930   9.8484 0.000000 0.000000 
1 1 1    8    0   51 o   22.699   8.9548   9.1576   6.2893   4.3404   8.4399   15.173   9.4312   17.668   11.235   27.730   13.947 0.000000 0.000000 
1 1 1    8    0   52 o   15.012   7.2509  -0.9394   6.4048  -2.6108   8.6319   1.1079   9.5534   13.842   9.6092   16.183   10.861 0.000000 0.000000 
1 1 1    8    1    0 o   21.256   6.5780   5.6429   2.4416   5.6429   2.4416   5.6429   2.4416   21.256   6.5780   21.256   6.5780 0.000000 0.000000 
1 1 1    8    1    1 o  272.943   1.6789  743.664   9.0526  754.184   13.984  736.076   11.877  274.598   2.5463  271.288   2.1890 3.309906 3.357894 
1 1 1    8    1    2 o  499.009   2.5204  2490.97   25.154  2482.67   35.469  2499.36   35.677  498.173   3.5599  499.845   3.5688 -1.671692 5.040777 
1 1 1    8    1    3 f  135.066   1.2574  182.346   3.2798  182.829   5.3960  182.062   4.1303  135.207   1.9955  134.926   1.5306 0.2806091 2.514862 
1 1 1    8    1    4 o  590.253   3.5886  3502.57   40.192  3538.19   49.677  3435.06   68.384  594.685   4.1768  585.821   5.8366 8.864075 7.177116 
1 1 1    8    1    5 o  361.875   2.2198  1309.88   16.066  1312.74   22.718  1307.03   22.722  362.270   3.1355  361.481   3.1429 0.7884521 4.439541 
1 1 1    8    1    6 o  331.503   1.9365  1099.28   12.705  1098.28   19.418  1100.04   16.799  331.366   2.9300  331.641   2.5328 -0.2749023 3.872913 
1 1 1    8    1    7 o  455.417   2.5102  2073.48   22.616  2066.41   29.844  2083.01   34.662  454.516   3.2830  456.317   3.7980 -1.800781 5.020307 
1 1 1    8    1    8 o  334.288   2.2024  1115.45   13.899  1124.72   24.067  1110.82   17.025  335.315   3.5887  333.262   2.5543 2.052185 4.404865 
1 1 1    8    1    9 o  422.446   2.5131  1784.35   21.226  1755.77   29.556  1814.79   30.501  418.956   3.5274  425.937   3.5804 -6.981171 5.026148 
1 1 1    8    1   10 o  234.480   1.4550  549.844   6.8233  546.675   9.6118  553.063   9.6878  233.799   2.0556  235.161   2.0598 -1.361954 2.910019 
1 1 1    8    1   11 o  167.941   1.3275  281.781   4.4563  269.939   6.1971  294.462   6.4128  164.291   1.8860  171.592   1.8686 -7.300461 2.654945 
1 1 1    8    1   12 o  644.725   3.4480  4157.65   43.985  4148.50   58.083  4169.94   67.349  643.923   4.5101  645.528   5.2166 -1.605530 6.895911 
1 1 1    8    1   13 o  118.975   1.5588  142.376   3.6680  147.572   4.8902  135.691   5.5462  121.473   2.0129  116.478   2.3808 4.994934 3.117667 
1 1 1    8    1   14 o  628.364   3.1217  3950.59   39.230  3937.99   55.294  3963.37   55.669  627.355   4.4069  629.372   4.4226 -2.016724 6.243370 
1 1 1    8    1   15 o  475.909   2.6340  2262.50   24.767  2287.61   38.212  2244.32   32.522  478.167   3.9957  473.652   3.4331 4.514648 5.268011 
1 1 1    8    1   16 o  463.824   2.5813  2149.57   23.655  2169.59   36.480  2135.04   31.072  465.670   3.9170  461.979   3.3629 3.691589 5.162554 
1 1 1    8    1   17 o  246.812   1.7081  611.237   8.3447  595.042   12.658  623.684   11.097  243.907   2.5949  249.716   2.2220 -5.808670 3.416292 
1 1 1    8    1   18 o  486.824   2.4959  2370.89   24.301  2354.51   34.179  2387.64   34.557  485.124   3.5227  488.524   3.5369 -3.400116 4.991876 
1 1 1    8    1   19 o  353.841   2.5234  1256.71   17.535  1274.28   22.824  1231.40   27.393  356.888   3.1976  350.794   3.9045 6.094421 5.046733 
1 1 1    8    1   20 o   37.592   4.5202   14.782   3.2299   16.593   4.2809   12.388   4.9212   40.703   5.2588   34.481   7.3535 6.222000 9.040361 
1 1 1    8    1   21 o  196.432   1.6690  385.824   6.5551  379.108   9.1407  392.936   9.4055  194.673   2.3477  198.191   2.3728 -3.517807 3.337989 
1 1 1    8    1   22 o  172.343   1.4673  297.111   5.0574  296.942   7.1939  297.277   7.1113  172.294   2.0877  172.392   2.0625 -0.9780884E-01 2.934692 
1 1 1    8    1   23 o  180.472   1.4632  325.729   5.2808  318.361   7.4082  333.340   7.5295  178.398   2.0763  182.547   2.0623 -4.149124 2.926497 
1 1 1    8    1   24 o  227.195   1.5310  516.295   6.9559  510.160   9.7387  522.684   9.9386  225.818   2.1563  228.572   2.1741 -2.754166 3.062071 
1 1 1    8    1   25 o  104.057   1.6504  108.299   3.4330  103.498   4.8072  113.297   4.9042  101.703   2.3633  106.410   2.3044 -4.707031 3.300813 
1 1 1    8    1   26 o   39.133   3.4409   15.407   2.6786   13.560   3.7851   17.260   3.7911   36.769   5.1471   41.496   4.5680 -4.727554 6.881829 
1 1 1    8    1   27 o   86.811   1.9718   75.746   3.3811   77.499   4.4735   73.411   5.1635   87.995   2.5419   85.627   3.0151 2.368126 3.943622 
1 1 1    8    1   28 o  109.929   1.6338  120.874   3.5911  124.139   5.1532  117.792   5.0070  111.371   2.3135  108.487   2.3077 2.884300 3.267675 
1 1 1    8    1   29 o  115.614   2.0622  133.250   4.6484  136.528   7.5001  131.206   5.9232  116.746   3.2121  114.482   2.5870 2.263939 4.124339 
1 1 1    8    1   30 o   65.152   2.5032   42.119   3.2110   44.929   5.0706   40.239   4.1489   66.936   3.7876   63.368   3.2737 3.567703 5.006321 
1 1 1    8    1   31 o  136.345   1.9066  185.986   4.9184  185.600   6.0422  186.744   8.4676  136.168   2.2187  136.522   3.1012 -0.3546295 3.813109 
1 1 1    8    1   32 o   57.113   2.6466   32.708   3.0208   34.499   4.3128   30.983   4.2325   58.651   3.6767   55.576   3.8079 3.075100 5.293179 
1 1 1    8    1   33 o   36.170   4.1012   13.442   2.8670   15.886   4.1003   11.104   4.0102   39.726   5.1608   32.614   6.3754 7.112053 8.202407 
1 1 1    8    1   34 o   89.387   1.9622   80.055   3.5074   81.833   4.9894   78.318   4.9315   90.369   2.7606   88.405   2.7892 1.963928 3.924309 
1 1 1    8    1   35 o   88.060   1.9729   77.734   3.4747   77.991   4.9252   77.481   4.9029   88.205   2.7919   87.916   2.7884 0.2884903 3.945870 
1 1 1    8    1   36 o   67.711   2.4965   46.022   3.3798   47.441   4.8442   44.676   4.7178   68.728   3.5241   66.694   3.5369 2.033966 4.992912 
1 1 1    8    1   37 o   36.306   4.5684   13.632   3.2081   16.765   4.6316   10.742   4.4478   40.725   5.6864   31.886   7.1517 8.839401 9.136829 
1 1 1    8    1   38 o  110.531   2.1549  122.636   4.7600  116.247   6.6734  129.252   6.7914  107.593   3.1012  113.468   2.9926 -5.875092 4.309700 
1 1 1    8    1   39 o   57.976   3.3464   33.971   3.8211   33.993   5.9433   33.955   4.9888   57.938   5.1290   58.013   4.2997 -0.7516479E-01 6.692832 
1 1 1    8    1   40 o   39.119   4.8950   16.175   3.6837   19.783   5.1840   12.495   5.2355   44.082   5.8800   34.157   7.8275 9.924908 9.790009 
1 1 1    8    1   41 o   37.110   5.0507   14.479   3.5591   13.703   4.6048   15.631   5.6093   35.985   6.6481   38.235   7.6053 -2.249073 10.10137 
1 1 1    8    1   42 f   24.514   5.8394   6.1058   3.5594   2.4287   5.8658   8.2489   4.4781   21.425   8.7112   27.604   7.7789 -6.178493 11.67890 
1 1 1    8    1   43 o   55.841   3.0820   31.759   3.4398   30.214   4.8271   33.353   4.9029   54.444   4.4331   57.239   4.2829 -2.794502 6.164041 
1 1 1    8    1   44 o   29.055   5.3857   9.3509   3.2119   11.379   4.5408   7.3198   4.5437   32.177   7.2324   25.932   7.9821 6.244699 10.77135 
1 1 1    8    1   45 o   37.746   4.6578   15.403   3.3838   15.978   4.4849   14.642   5.1558   39.095   5.7359   36.396   7.3403 2.699425 9.315630 
1 1 1    8    1   46 o   31.648   6.6181   11.727   4.4755   11.959   6.4479   11.510   6.2170   31.914   9.4464   31.383   9.2715 0.5304127 13.23618 
1 1 1    8    1   47 o   16.722   5.2603  -0.9734   3.5810  -2.3600   5.0864   0.3894   5.0425   15.726   7.1841   17.719   7.6859 -1.992730 10.52065 
1 1 1    8    1   48 f   19.499   6.2049  -0.9073   5.1477  -6.2590   8.8420   1.8366   6.3312   18.696   8.8444   20.302   8.7053 -1.605795 12.40988 
1 1 1    8    1   49 o   20.161   6.1088   2.1316   4.3979   2.5805   6.3944   1.7287   6.0583   20.670   8.8020   19.653   8.4733 1.017458 12.21767 
1 1 1    8    1   50 o   18.861   5.9274   0.6997   4.5052   1.9537   6.2605  -0.6472   6.4882   19.624   8.5390   18.098   8.2232 1.526236 11.85477 
1 1 1    8    1   51 o   22.757   6.3931   5.7558   4.3809   4.2767   6.0901   7.3419   6.3065   21.242   8.7910   24.271   9.2847 -3.029762 12.78628 
1 1 1    8    1   52 o   21.096   6.1807   3.4787   4.5905   7.9695   6.3370  -1.4802   6.6590   24.669   9.3448   17.522   8.0919 7.147108 12.36140 
1 1 1    8    2    0 o  875.542   7.3962  7708.86  122.766  7769.69  151.574  7592.86  209.315  880.865   8.6055  870.219   12.032 0.000000 0.000000 
1 1 1    8    2    1 o  456.858   2.4093  2083.11   21.244  2106.03   35.072  2069.83   26.700  458.819   3.8219  454.898   2.9347 3.921204 4.818686 
1 1 1    8    2    2 o  248.171   1.5829  615.329   7.7597  620.074   11.971  611.890   10.190  248.993   2.4039  247.349   2.0599 1.643311 3.165776 
1 1 1    8    2    3 o  991.771   5.5661  9849.54  110.375  9994.26  158.343  9712.76  153.938  998.843   7.9263  984.700   7.8165 14.14349 11.13214 
1 1 1    8    2    4 o  413.182   2.3119  1704.45   18.854  1727.52   29.214  1687.98   24.682  415.565   3.5150  410.800   3.0042 4.764526 4.623844 
1 1 1    8    2    5 o  358.896   2.0594  1288.11   14.621  1286.70   19.299  1289.99   22.400  358.672   2.6903  359.119   3.1188 -0.4461670 4.118824 
1 1 1    8    2    6 o  313.047   1.8570  980.466   11.510  977.987   17.556  982.334   15.243  312.696   2.8071  313.398   2.4319 -0.7021790 3.714068 
1 1 1    8    2    7 o  702.748   3.7308  4945.83   51.971  4912.97   78.795  4971.12   69.142  700.648   5.6230  704.849   4.9048 -4.201355 7.461548 
1 1 1    8    2    8 o  134.885   1.3507  182.186   3.6244  179.649   5.3921  184.277   4.8953  134.027   2.0116  135.743   1.8032 -1.716476 2.701446 
1 1 1    8    2    9 o  110.647   1.6915  124.134   3.4653  127.044   4.2003  117.932   6.1320  112.709   1.8633  108.586   2.8235 4.122879 3.382955 
1 1 1    8    2   10 o  253.348   1.7362  641.517   8.7918  653.432   12.703  630.562   12.180  255.604   2.4849  251.092   2.4255 4.512146 3.472427 
1 1 1    8    2   11 o  423.231   2.3655  1792.14   19.828  1794.62   26.280  1788.87   30.211  423.579   3.1021  422.883   3.5721 0.6955566 4.731027 
1 1 1    8    2   12 o  248.285   1.6470  614.416   8.0559  604.582   10.482  628.610   12.592  245.868   2.1315  250.701   2.5114 -4.832718 3.294021 
1 1 1    8    2   13 o  177.473   1.3697  315.011   4.8613  310.180   6.8693  319.857   6.8806  176.110   1.9503  178.836   1.9237 -2.726044 2.739396 
1 1 1    8    2   14 o  129.827   1.4497  168.565   3.7642  169.755   5.3420  167.392   5.3050  130.282   2.0502  129.372   2.0503 0.9096985 2.899448 
1 1 1    8    2   15 o  240.443   1.6546  577.716   7.8732  581.785   12.058  574.692   10.395  241.178   2.4997  239.709   2.1683 1.468582 3.309118 
1 1 1    8    2   16 o  342.921   2.0427  1177.80   13.871  1165.26   21.101  1187.34   18.406  341.305   3.0913  344.537   2.6712 -3.232269 4.085462 
1 1 1    8    2   17 o  269.227   1.7777  724.716   9.4614  726.736   14.537  723.231   12.462  269.548   2.6965  268.905   2.3172 0.6423035 3.555392 
1 1 1    8    2   18 o  258.341   1.6167  667.507   8.3529  663.167   11.775  671.903   11.851  257.496   2.2865  259.186   2.2862 -1.690491 3.233342 
1 1 1    8    2   19 o  130.489   1.7654  170.243   4.6062  166.437   6.4307  174.254   6.6009  128.992   2.4927  131.986   2.5006 -2.994400 3.530775 
1 1 1    8    2   20 o  151.341   1.4733  228.887   4.4563  234.434   6.4508  223.823   6.1634  153.093   2.1068  149.589   2.0601 3.504044 2.946659 
1 1 1    8    2   21 o  189.342   1.9005  357.860   7.0004  355.219   8.9034  362.136   11.330  188.439   2.3624  190.245   2.9776 -1.806091 3.800948 
1 1 1    8    2   22 o  372.899   2.0198  1390.99   15.062  1372.96   21.085  1409.79   21.523  370.432   2.8460  375.366   2.8669 -4.933868 4.039626 
1 1 1    8    2   23 o  263.891   1.6286  696.246   8.5929  679.903   11.967  713.639   12.346  260.697   2.2953  267.085   2.3112 -6.388641 3.257298 
1 1 1    8    2   24 o  241.670   1.5656  584.285   7.5670  588.579   10.752  580.072   10.651  242.550   2.2165  240.791   2.2117 1.759018 3.131202 
1 1 1    8    2   25 o  118.580   1.5524  140.583   3.6801  134.959   5.1337  146.529   5.2782  116.141   2.2101  121.018   2.1807 -4.877228 3.104867 
1 1 1    8    2   26 o  121.548   1.6653  147.205   4.0164  143.083   5.3217  152.660   6.1220  119.584   2.2251  123.512   2.4783 -3.928642 3.330623 
1 1 1    8    2   27 o  219.188   1.5176  480.252   6.6489  494.265   9.6127  467.399   9.2063  222.249   2.1626  216.126   2.1298 6.122543 3.035299 
1 1 1    8    2   28 o  183.821   1.4764  338.141   5.4264  337.646   7.7581  338.616   7.5929  183.688   2.1118  183.954   2.0638 -0.2666931 2.952751 
1 1 1    8    2   29 o  254.885   2.1305  649.700   10.567  654.680   17.070  646.605   13.455  255.632   3.3388  254.137   2.6472 1.494614 4.260921 
1 1 1    8    2   30 o  219.217   1.6844  482.388   7.3096  471.716   11.098  490.565   9.7146  217.051   2.5564  221.383   2.1941 -4.331467 3.368873 
1 1 1    8    2   31 o  135.039   1.6428  182.983   4.4128  187.038   5.9765  178.122   6.5432  136.696   2.1860  133.382   2.4528 3.314209 3.285594 
1 1 1    8    2   32 o   51.564   3.2899   26.735   3.3796   26.970   4.5929   26.458   4.9910   51.822   4.4314   51.306   4.8639 0.5163918 6.579883 
1 1 1    8    2   33 o   93.058   1.8642   86.859   3.4598   78.927   4.8704   94.939   4.9158   88.757   2.7437   97.359   2.5246 -8.601593 3.728438 
1 1 1    8    2   34 o   21.733   5.2956   4.3257   2.8081   3.5188   3.9662   5.1368   3.9764   20.531   7.4604   22.935   7.5177 -2.403706 10.59118 
1 1 1    8    2   35 o   68.662   2.3469   47.277   3.2144   52.103   4.6186   42.744   4.4765   72.066   3.2044   65.258   3.4299 6.807297 4.693843 
1 1 1    8    2   36 o   47.727   3.3306   23.011   3.1537   26.762   4.5148   19.437   4.4072   51.560   4.3782   43.895   5.0202 7.664879 6.661142 
1 1 1    8    2   37 o   40.506   4.1969   16.564   3.3926   15.098   4.6849   18.180   4.9194   38.616   6.0660   42.395   5.8018 -3.779778 8.393869 
1 1 1    8    2   38 o   53.585   3.4654   29.484   3.6430   25.965   5.5078   32.221   4.8572   50.632   5.4391   56.538   4.2955 -5.905708 6.930720 
1 1 1    8    2   39 o   46.541   4.0912   21.808   3.7512   23.164   5.9049   20.890   4.8572   47.690   6.1910   45.393   5.3502 2.296341 8.182461 
1 1 1    8    2   40 o   87.010   2.5101   76.224   4.3645   72.329   6.1454   80.189   6.1998   84.754   3.6254   89.266   3.4727 -4.511497 5.020251 
1 1 1    8    2   41 o   55.870   3.0880   31.537   3.4400   35.115   4.9749   28.258   4.7620   58.924   4.2214   52.817   4.5080 6.107197 6.176001 
1 1 1    8    2   42 o   64.895   2.9451   42.669   3.7812   42.256   4.9847   43.228   5.8031   64.594   3.8585   65.196   4.4505 -0.6024780 5.890230 
1 1 1    8    2   43 o   33.271   5.2294   12.051   3.3801   12.478   5.0145   11.695   4.5758   33.758   7.6090   32.784   7.1757 0.9738083 10.45887 
1 1 1    8    2   44 o   35.653   4.5523   13.522   3.1660   11.864   4.3892   15.320   4.5712   32.973   6.8808   38.333   5.9624 -5.360481 9.104688 
1 1 1    8    2   45 o   22.044   5.0426   3.6789   3.1370   9.5775   4.4043  -2.3946   4.4691   29.281   7.4901   14.807   6.7536 14.47472 10.08525 
1 1 1    8    2   46 o   41.078   4.4680   17.925   3.6687   17.128   5.1221   18.764   5.2570   40.115   6.3843   42.040   6.2524 -1.925018 8.935970 
1 1 1    8    2   47 o   23.770   6.1385   4.7620   4.3027  -1.2578   6.2179   10.293   5.9600   18.172   8.1713   29.368   9.1626 -11.19531 12.27694 
1 1 1    8    2   48 o   20.355   6.3081   0.9746   4.9317  -4.2474   8.7765   3.3843   5.9619   19.468   9.1047   21.243   8.7335 -1.774420 12.61624 
1 1 1    8    2   49 o   15.957   5.2780  -5.0534   4.3743 -10.2773   6.2954  -0.1769   6.0824   13.650   6.7077   18.265   8.1508 -4.615312 10.55592 
1 1 1    8    2   50 o   14.502   5.0350 -10.5176   5.0267  -7.2301   6.3053 -16.2505   8.3265   14.571   7.0488   14.433   7.1916 0.1375580 10.06995 
1 1 1    8    2   51 o   34.233   6.1495   15.704   4.6117   22.798   6.4528   8.2986   6.5934   43.175   7.7546   25.291   9.5461 17.88402 12.29892 
1 1 1    8    2   52 o   17.766   5.6984  -0.2462   4.4023  -0.7774   6.1394   0.3160   6.3160   17.332   7.9081   18.199   8.2065 -0.8676128 11.39675 
1 1 1    8    3    0 o   92.418   2.4279   88.169   4.1136   92.273   4.9960   79.530   7.2487   95.948   2.6078   88.887   4.0961 0.000000 0.000000 
1 1 1    8    3    1 f  136.453   1.5976  187.684   4.3028  196.516   5.7236  176.204   6.5251  140.176   2.0416  132.731   2.4580 7.445374 3.195291 
1 1 1    8    3    2 o  555.362   3.2797  3086.14   32.902  3086.01   61.582  3086.19   38.924  555.283   5.5451  555.441   3.5038 -0.1580200 6.559364 
1 1 1    8    3    3 o  192.607   1.3583  368.180   5.0208  380.953   8.4459  361.198   6.2438  195.168   2.1638  190.045   1.6427 5.122574 2.716670 
1 1 1    8    3    4 o  529.171   2.8699  2799.44   30.024  2814.65   46.147  2788.27   39.535  530.399   4.3503  527.943   3.7443 2.456299 5.739716 
1 1 1    8    3    5 o  139.312   1.1606  193.087   3.2040  201.251   4.9170  187.063   4.2238  141.857   1.7331  136.767   1.5441 5.090546 2.321211 
1 1 1    8    3    6 o  156.141   1.3446  244.075   4.1585  241.986   6.3229  245.668   5.5205  155.551   2.0324  156.732   1.7611 -1.181076 2.689292 
1 1 1    8    3    7 o  149.019   1.4153  222.052   4.2162  231.242   6.0060  213.123   5.9201  152.059   1.9749  145.980   2.0277 6.078934 2.830521 
1 1 1    8    3    8 o  451.472   2.9722  2031.30   26.152  2004.84   33.318  2073.76   42.208  447.679   3.7212  455.265   4.6355 -7.586334 5.944355 
1 1 1    8    3    9 o  389.019   2.2024  1508.35   16.888  1482.93   22.001  1544.82   26.350  385.049   2.8570  392.988   3.3525 -7.938629 4.404732 
1 1 1    8    3   10 o  602.032   3.2363  3616.09   38.421  3566.67   50.137  3686.41   59.802  597.087   4.1985  606.977   4.9263 -9.890076 6.472666 
1 1 1    8    3   11 o  377.637   1.9953  1426.37   15.070  1429.74   21.355  1423.03   21.270  378.081   2.8242  377.193   2.8195 0.8878174 3.990652 
1 1 1    8    3   12 o  387.348   2.0412  1500.20   15.810  1476.46   22.087  1525.15   22.640  384.207   2.8743  390.489   2.8990 -6.282379 4.082359 
1 1 1    8    3   13 o  239.854   1.5026  575.125   7.2065  563.465   10.063  587.402   10.325  237.360   2.1197  242.349   2.1303 -4.989105 3.005208 
1 1 1    8    3   14 o  363.086   2.1092  1320.84   15.189  1301.43   22.923  1336.03   20.280  360.698   3.1776  365.474   2.7745 -4.776367 4.218393 
1 1 1    8    3   15 o  466.745   2.5882  2180.06   23.921  2175.18   36.472  2183.75   31.688  466.271   3.9111  467.218   3.3911 -0.9476013 5.176482 
1 1 1    8    3   16 o  304.599   1.7420  927.277   10.607  950.446   15.295  905.810   14.723  308.262   2.4809  300.937   2.4462 7.324799 3.484017 
1 1 1    8    3   17 o  116.055   1.6169  134.729   3.7518  133.946   5.3664  135.478   5.2473  115.725   2.3186  116.385   2.2543 -0.6605835 3.233828 
1 1 1    8    3   18 o  193.120   1.6060  373.473   6.0898  370.655   9.5523  375.403   7.9044  192.502   2.4811  193.738   2.0400 -1.236206 3.212049 
1 1 1    8    3   19 o  107.667   1.9191  116.020   4.1296  111.280   5.8460  120.742   5.8344  105.470   2.7714  109.864   2.6553 -4.394341 3.838129 
1 1 1    8    3   20 o  173.342   1.4834  300.179   5.1383  309.328   7.4561  291.905   7.0909  175.854   2.1200  170.831   2.0754 5.023453 2.966755 
1 1 1    8    3   21 o   42.502   3.8682   18.133   3.2708   15.844   4.5856   20.503   4.6667   39.763   5.7663   45.242   5.1576 -5.479027 7.736309 
1 1 1    8    3   22 o  165.251   1.6217  273.806   5.2859  277.077   6.9458  269.305   8.1482  166.431   2.0867  164.070   2.4831 2.360870 3.243491 
1 1 1    8    3   23 o   84.182   1.9344   70.985   3.2517   66.475   4.6019   75.482   4.5951   81.507   2.8230   86.857   2.6452 -5.349953 3.868704 
1 1 1    8    3   24 o   52.538   2.7539   27.649   2.8926   26.738   4.0864   28.564   4.0950   51.670   3.9544   53.407   3.8338 -1.737358 5.507725 
1 1 1    8    3   25 o  122.478   1.6522  149.818   4.0187  147.810   5.3574  152.401   6.0769  121.545   2.2039  123.410   2.4621 -1.865227 3.304369 
1 1 1    8    3   26 o  169.674   1.4546  287.974   4.9356  281.447   6.9290  294.697   7.0322  167.723   2.0656  171.626   2.0487 -3.903275 2.909286 
1 1 1    8    3   27 o   56.368   2.5122   31.833   2.8301   31.779   4.0786   31.883   3.9303   56.320   3.6209   56.416   3.4833 -0.9589386E-01 5.024370 
1 1 1    8    3   28 o   43.092   3.4255   18.468   2.9160   19.682   4.5485   17.621   3.7996   44.273   5.1368   41.910   4.5331 2.363228 6.850938 
1 1 1    8    3   29 o   86.274   2.1372   74.586   3.6842   70.801   5.2055   78.386   5.2150   84.076   3.0958   88.471   2.9473 -4.395729 4.274369 
1 1 1    8    3   30 o  166.334   1.4894  276.880   4.9543  273.289   6.9657  280.557   7.0479  165.242   2.1077  167.425   2.1048 -2.183228 2.978713 
1 1 1    8    3   31 o  125.730   1.6691  158.168   4.1666  157.516   5.5621  159.001   6.2898  125.443   2.2170  126.017   2.4956 -0.5733414 3.338123 
1 1 1    8    3   32 o   16.218   4.7910  -0.5955   2.8543  -4.5608   4.2655   2.6199   3.8410   13.299   6.2447   19.137   7.2677 -5.837611 9.582021 
1 1 1    8    3   33 o   99.391   1.9639   96.883   3.8270   89.147   4.8734  109.326   6.1813   94.339   2.5829  104.444   2.9591 -10.10538 3.927865 
1 1 1    8    3   34 o   83.133   2.0297   69.278   3.3741   70.022   4.7413   68.515   4.8027   83.588   2.8361   82.679   2.9044 0.9089355 4.059469 
1 1 1    8    3   35 o   72.583   2.4326   52.701   3.4996   51.587   4.6259   54.193   5.3512   71.705   3.2257   73.460   3.6422 -1.755081 4.865242 
1 1 1    8    3   36 o   74.488   2.5487   56.635   3.7101   60.799   4.8716   50.884   5.7249   77.842   3.1292   71.134   4.0240 6.708115 5.097485 
1 1 1    8    3   37 o   60.535   2.8065   36.834   3.3972   37.528   4.8640   36.173   4.7468   61.091   3.9810   59.979   3.9570 1.111591 5.613032 
1 1 1    8    3   38 o  107.313   2.5881   0.0000   0.0000  ?   ?   115.495   5.5547  ?   ?   107.313   2.5881      ?      ? 
1 1 1    8    3   39 f   55.568   3.0685   31.144   3.3992   27.878   4.7324   34.624   4.8857   52.541   4.5036   58.595   4.1690 -6.054276 6.137016 
1 1 1    8    3   40 o   21.121   5.8273   2.5963   3.5085   4.7270   5.6334   1.2461   4.4844   23.839   8.8600   18.403   7.5717 5.435703 11.65457 
1 1 1    8    3   41 f   17.731   5.4163  -0.2230   3.4775  -0.1030   4.5706  -0.3881   5.3589   17.159   7.3784   18.304   7.9313 -1.144295 10.83266 
1 1 1    8    3   42 o   43.988   3.5681   19.764   3.1341   21.331   4.4930   18.280   4.3739   45.709   4.9148   42.267   5.1742 3.442394 7.136294 
1 1 1    8    3   43 o   41.348   3.9549   17.626   3.2692   16.961   4.5723   18.321   4.6762   40.540   5.6393   42.156   5.5464 -1.616100 7.909726 
1 1 1    8    3   44 o   17.782   5.2124   1.0467   3.0904  -0.6080   4.3658   2.7084   4.3751   16.084   7.0637   19.480   7.6669 -3.395727 10.42482 
1 1 1    8    3   45 o   23.148   5.9835   5.1874   3.6197   5.6335   4.9835   4.6892   5.2662   23.609   8.3838   22.686   8.5394 0.9236336 11.96703 
1 1 1    8    3   46 o   23.169   6.2325   4.8544   3.9173   4.3641   5.0022   5.6320   6.2993   21.929   8.3038   24.410   9.2963 -2.480520 12.46494 
1 1 1    8    3   47 o   21.686   6.2136   3.3973   4.2720   1.3801   6.0891   5.3526   5.9950   19.904   8.5360   23.468   9.0318 -3.564104 12.42726 
1 1 1    8    3   48 o   43.705   5.3135   21.739   4.5062   25.440   6.5548   18.423   6.2050   47.905   6.8415   39.505   8.1318 8.399647 10.62697 
1 1 1    8    3   49 o   23.266   6.6281   5.0702   5.1178  -3.0513   9.4315   8.4594   6.0927   20.298   9.4716   26.233   9.2746 -5.935184 13.25630 
1 1 1    8    3   50 o   25.479   6.6682   8.2160   4.5393   9.7582   6.5633   6.8018   6.2849   27.073   9.6206   23.884   9.2361 3.189026 13.33647 
1 1 1    8    3   51 o   20.436   6.1414   3.1160   4.4043   1.5362   6.1228   4.8100   6.3401   19.029   8.3610   21.843   8.9977 -2.814299 12.28276 
1 1 1    8    3   52 o   18.526   5.8038   0.0379   4.5169   4.8105   6.2839  -5.0645   6.4973   21.533   8.9219   15.519   7.4253 6.014226 11.60757 
1 1 1    8    4    0 o  512.143   4.4693  2610.32   42.796  2583.06   51.880  2668.36   75.706  508.071   5.1067  516.216   7.3361 0.000000 0.000000 
1 1 1    8    4    1 o  525.433   3.7218  2752.61   38.995  2890.61   57.899  2638.04   52.754  537.432   5.3866  513.434   5.1374 23.99744 7.443688 
1 1 1    8    4    2 o  565.331   3.3300  3207.41   34.176  3175.22   63.275  3220.66   40.610  563.251   5.6170  567.411   3.5785 -4.159363 6.660019 
1 1 1    8    4    3 o  250.220   1.7388  629.580   7.8939  618.161   14.600  634.297   9.3838  248.600   2.9364  251.841   1.8630 -3.241058 3.477552 
1 1 1    8    4    4 o  164.440   1.3548  270.910   4.3769  267.846   6.8449  273.030   5.6929  163.651   2.0913  165.230   1.7227 -1.579147 2.709507 
1 1 1    8    4    5 o  321.930   2.0287  1036.53   13.062  1025.86   18.378  1047.42   18.568  320.256   2.8692  323.605   2.8689 -3.348450 4.057491 
1 1 1    8    4    6 o  186.278   1.7852  346.561   6.6401  338.937   9.0963  355.259   9.7152  184.088   2.4706  188.467   2.5774 -4.379059 3.570306 
1 1 1    8    4    7 o  242.496   1.7690  586.112   8.1073  594.298   14.026  582.005   9.9352  243.757   2.8770  241.235   2.0592 2.522293 3.538056 
1 1 1    8    4    8 o  422.395   2.3557  1785.61   19.700  1791.46   26.097  1777.86   30.037  423.208   3.0832  421.582   3.5624 1.625946 4.711370 
1 1 1    8    4    9 o  409.790   2.1268  1678.98   17.426  1707.07   25.006  1652.45   24.298  413.121   3.0264  406.459   2.9889 6.662262 4.253580 
1 1 1    8    4   10 o  464.167   2.5567  2156.90   23.516  2167.86   31.251  2142.58   35.707  465.538   3.3564  462.796   3.8577 2.742554 5.113498 
1 1 1    8    4   11 f  639.647   3.4171  4094.31   43.289  4090.82   65.971  4096.96   57.366  639.381   5.1590  639.913   4.4824 -0.5319824 6.834215 
1 1 1    8    4   12 o  609.700   3.2764  3708.52   39.395  3783.85   61.313  3655.55   51.412  614.930   4.9853  604.469   4.2526 10.46191 6.552749 
1 1 1    8    4   13 o  432.313   2.4159  1870.05   20.683  1866.06   31.522  1873.07   27.408  431.898   3.6492  432.728   3.1669 -0.8297424 4.831784 
1 1 1    8    4   14 o  164.811   1.3905  271.601   4.5824  274.495   6.5580  268.839   6.4057  165.669   1.9792  163.953   1.9535 1.715378 2.780932 
1 1 1    8    4   15 o  140.553   1.4392  197.542   4.0453  194.130   5.6782  201.058   5.7646  139.321   2.0378  141.785   2.0329 -2.464462 2.878403 
1 1 1    8    4   16 o  469.056   2.6064  2206.56   24.281  2250.17   32.654  2152.63   36.313  474.266   3.4426  463.846   3.9143 10.42014 5.212774 
1 1 1    8    4   17 o  483.878   2.4780  2342.30   23.981  2349.88   34.056  2334.86   33.773  484.653   3.5135  483.103   3.4954 1.550385 4.956054 
1 1 1    8    4   18 f  113.640   1.7429  129.346   3.9376  130.846   5.3041  127.506   5.8771  114.376   2.3187  112.904   2.6027 1.472244 3.485769 
1 1 1    8    4   19 o  321.453   2.2520  1035.54   13.578  1028.95   23.726  1038.75   16.558  320.662   3.6995  322.243   2.5691 -1.581299 4.504059 
1 1 1    8    4   20 o   91.726   2.0521   84.229   3.7189   83.848   5.7159   84.509   4.8973   91.542   3.1220   91.909   2.6642 -0.3674469 4.104240 
1 1 1    8    4   21 o  214.522   1.7007  460.301   7.2961  454.088   10.243  466.698   10.395  213.053   2.4039  215.991   2.4063 -2.937912 3.401373 
1 1 1    8    4   22 o  116.632   1.6245  135.911   3.7864  143.632   5.4549  128.733   5.2600  119.825   2.2762  113.439   2.3184 6.385612 3.249039 
1 1 1    8    4   23 o  229.855   1.6857  528.774   7.6479  529.810   10.042  527.342   11.801  230.132   2.1819  229.578   2.5701 0.5538788 3.371336 
1 1 1    8    4   24 o  175.566   1.5659  309.084   5.4660  315.310   7.3840  301.536   8.1298  177.531   2.0796  173.600   2.3415 3.931030 3.131723 
1 1 1    8    4   25 o  230.524   1.5365  531.571   7.0831  523.022   9.9303  540.426   10.106  228.638   2.1716  232.410   2.1742 -3.772766 3.072930 
1 1 1    8    4   26 o  156.543   1.4597  245.208   4.5686  244.013   6.5355  246.350   6.3890  156.169   2.0924  156.917   2.0358 -0.7483368 2.919381 
1 1 1    8    4   27 o  141.245   1.6196  201.002   4.5028  191.564   6.9266  207.909   5.9258  138.344   2.5034  144.146   2.0555 -5.802368 3.239136 
1 1 1    8    4   28 o  120.382   1.5615  145.109   3.7571  139.842   5.3294  150.312   5.2975  118.208   2.2542  122.557   2.1612 -4.349205 3.122910 
1 1 1    8    4   29 o  140.259   1.7230  196.628   4.8233  179.368   6.6906  215.303   6.9598  133.857   2.4991  146.662   2.3727 -12.80466 3.446096 
1 1 1    8    4   30 o   99.426   1.7293   98.516   3.4304  107.906   5.0423   90.425   4.6804  103.817   2.4285   95.035   2.4625 8.782227 3.458512 
1 1 1    8    4   31 o  225.009   1.7975  506.375   8.0768  516.929   11.799  497.068   11.080  227.207   2.5964  222.812   2.4864 4.394867 3.594941 
1 1 1    8    4   32 o  125.771   1.6976  158.368   4.2487  158.574   6.3365  158.200   5.7269  125.837   2.5178  125.704   2.2779 0.1324234 3.395296 
1 1 1    8    4   33 o  102.411   1.7821  104.941   3.6480  108.370   5.2682  101.782   5.0565  104.016   2.5324  100.806   2.5080 3.209831 3.564149 
1 1 1    8    4   34 o   19.722   5.5038   2.0225   3.1721   1.0495   4.1116   3.4533   4.9860   17.659   7.2552   21.786   8.2784 -4.126879 11.00767 
1 1 1    8    4   35 o   86.520   2.2371   74.971   3.8343   74.183   5.0715   76.022   5.8581   86.009   2.9482   87.031   3.3655 -1.022728 4.474226 
1 1 1    8    4   36 o   31.588   4.8140   10.433   3.0841   15.689   4.4468   5.5606   4.2812   39.396   5.6437   23.781   7.8005 15.61492 9.628044 
1 1 1    8    4   37 o   93.861   2.1348   89.209   3.9660   81.136   5.8768   95.961   5.3743   89.899   3.2686   97.824   2.7469 -7.925217 4.269584 
1 1 1    8    4   38 o   90.393   2.1241   82.153   3.8341   78.748   5.4995   85.373   5.3482   88.556   3.1051   92.230   2.8994 -3.674179 4.248286 
1 1 1    8    4   39 o   30.091   5.6413   9.7411   3.4768   11.117   4.7434   8.1436   5.1111   32.282   7.4860   27.901   8.4414 4.381273 11.28263 
1 1 1    8    4   40 o   33.558   5.0173   11.953   3.3643   17.103   4.8251   7.0809   4.6932   40.976   5.8876   26.140   8.1258 14.83637 10.03461 
1 1 1    8    4   41 o   23.643   5.6338   5.0379   3.7370  -3.4555   6.5288   9.1764   4.5574   18.097   8.2296   29.190   7.6961 -11.09295 11.26754 
1 1 1    8    4   42 o   31.788   5.0486   10.939   3.1479   8.8882   4.3945   13.099   4.5114   28.586   7.5668   34.990   6.6857 -6.404936 10.09729 
1 1 1    8    4   43 o   19.578   5.5813   1.9234   3.3807   0.5466   4.4970   3.7128   5.1268   17.459   7.4062   21.696   8.3518 -4.236523 11.16263 
1 1 1    8    4   44 o   21.254   5.7563   3.6560   3.3952   2.9268   4.4906   4.6291   5.1875   19.861   7.7809   22.648   8.4852 -2.787199 11.51261 
1 1 1    8    4   45 o   19.212   5.4280   1.5876   3.3227   5.0226   4.8994  -1.3378   4.5213   22.751   8.2893   15.674   7.0100 7.076808 10.85598 
1 1 1    8    4   46 o   32.884   5.8080   12.454   3.7090   11.861   6.2281   12.780   4.6170   31.846   9.2391   33.922   7.0406 -2.075895 11.61598 
1 1 1    8    4   47 o   22.814   6.1806   4.8239   4.2943   7.8582   5.0282  -3.3554   8.2554   26.082   8.4521   19.546   9.0200 6.536055 12.36120 
1 1 1    8    4   48 o   54.434   4.3079   32.605   4.5834   25.544   6.5373   39.432   6.4278   48.018   6.8072   60.850   5.2816 -12.83236 8.615864 
1 1 1    8    4   49 o   34.667   7.3271   13.173   5.1651   26.261   9.9776   8.3822   6.0370   43.242   11.381   26.092   9.2313 17.15029 14.65425 
1 1 1    8    4   50 o   17.720   5.5207  -3.2588   4.3730 -12.2164   6.1838   5.7020   6.1849   12.689   6.3051   22.750   9.0642 -10.06062 11.04149 
1 1 1    8    4   51 o   35.816   7.1019   18.903   5.3776   20.670   6.5841   15.363   9.3203   40.349   8.4329   31.283   11.430 9.065762 14.20384 
1 1 1    8    4   52 o   42.419   7.1474   23.705   5.6347   19.955   6.7513   32.316   10.229   38.657   8.9091   46.181   11.179 -7.523273 14.29490 
1 1 1    8    5    0 o  276.833   2.5862  766.632   14.316  766.632   14.316  766.632   14.316  276.833   2.5862  276.833   2.5862 0.000000 0.000000 
1 1 1    8    5    1 o  113.235   1.2672  127.712   2.8149  130.860   4.4623  125.632   3.6278  114.388   1.9505  112.082   1.6184 2.306282 2.534488 
1 1 1    8    5    2 o  549.383   3.1598  3035.94   30.319  2986.64   59.625  3053.14   35.211  546.288   5.4573  552.478   3.1866 -6.190186 6.319561 
1 1 1    8    5    3 o  340.500   2.8461  1173.78   14.463  1139.09   35.105  1180.87   15.873  337.385   5.2025  343.614   2.3097 -6.228729 5.692204 
1 1 1    8    5    4 o  731.320   4.2451  5363.90   56.287  5327.89  104.522  5378.61   66.801  729.445   7.1645  733.195   4.5555 -3.749939 8.490142 
1 1 1    8    5    5 o  222.287   1.6381  490.239   6.5373  503.112   12.441  485.329   7.6835  224.280   2.7736  220.293   1.7439 3.986557 3.276296 
1 1 1    8    5    6 o  380.998   2.3670  1444.98   16.195  1467.93   30.731  1436.15   19.055  383.059   4.0112  378.936   2.5143 4.122955 4.734093 
1 1 1    8    5    7 o   99.547   1.4532   97.923   2.8643  107.216   4.4434   91.315   3.7466  103.540   2.1458   95.554   1.9605 7.985092 2.906487 
1 1 1    8    5    8 o  375.577   1.9818  1410.80   14.886  1418.80   21.142  1402.92   20.963  376.634   2.8066  374.521   2.7986 2.113190 3.963528 
1 1 1    8    5    9 o  291.785   1.8793  850.148   10.957  885.175   15.910  818.547   15.112  297.493   2.6741  286.078   2.6412 11.41455 3.758556 
1 1 1    8    5   10 o  606.675   3.8754  3692.62   46.268  3736.92   60.469  3630.06   71.862  611.118   4.9474  602.233   5.9663 8.884521 7.750713 
1 1 1    8    5   11 o  357.592   2.0631  1275.83   14.570  1298.68   22.552  1259.47   19.088  360.326   3.1294  354.857   2.6895 5.469452 4.126278 
1 1 1    8    5   12 o  340.876   1.8549  1161.97   12.644  1173.97   18.066  1150.45   17.701  342.600   2.6366  339.152   2.6096 3.447662 3.709710 
1 1 1    8    5   13 o  149.786   1.3827  224.329   4.1416  219.096   5.8098  229.736   5.9055  148.010   1.9626  151.562   1.9482 -3.551346 2.765408 
1 1 1    8    5   14 o  157.202   1.3928  247.084   4.3782  240.993   6.1378  253.393   6.2469  155.230   1.9770  159.173   1.9623 -3.943756 2.785542 
1 1 1    8    5   15 o   66.674   2.3394   44.342   3.0991   45.566   4.6854   43.389   4.1322   67.489   3.4712   65.860   3.1372 1.629662 4.678784 
1 1 1    8    5   16 f  425.190   2.2208  1808.46   18.885  1808.81   26.741  1808.12   26.674  425.231   3.1443  425.150   3.1370 0.8096313E-01 4.441565 
1 1 1    8    5   17 o  309.817   1.7650  960.001   10.936  965.920   15.573  954.242   15.360  310.759   2.5056  308.875   2.4865 1.883728 3.529932 
1 1 1    8    5   18 o  294.888   1.8525  871.427   10.856  884.569   14.611  855.232   16.219  297.380   2.4565  292.397   2.7735 4.982971 3.705015 
1 1 1    8    5   19 o  166.013   1.5918  275.844   5.2295  274.527   7.9884  276.831   6.9178  165.663   2.4110  166.363   2.0791 -0.7004395 3.183694 
1 1 1    8    5   20 o   67.950   2.2068   46.001   2.9915   43.485   4.0582   48.995   4.4270   65.924   3.0779   69.975   3.1632 -4.051247 4.413568 
1 1 1    8    5   21 o  163.761   1.8674  270.257   5.9829  258.483   9.3908  278.300   7.7621  160.729   2.9213  166.793   2.3269 -6.064529 3.734762 
1 1 1    8    5   22 o  224.299   1.5292  503.264   6.8599  501.634   9.6841  504.907   9.7188  223.934   2.1623  224.664   2.1630 -0.7294769 3.058400 
1 1 1    8    5   23 o  359.297   2.1205  1292.90   15.114  1299.62   20.159  1284.27   22.839  360.382   2.7968  358.213   3.1880 2.169708 4.240901 
1 1 1    8    5   24 f  123.788   1.7335  152.941   4.2100  151.363   5.4342  155.310   6.6580  122.999   2.2091  124.578   2.6722 -1.578880 3.467097 
1 1 1    8    5   25 o   96.949   1.7119   94.019   3.3185   95.473   4.7585   92.643   4.6303   97.678   2.4358   96.221   2.4061 1.457664 3.423769 
1 1 1    8    5   26 o  249.698   1.7252  622.941   8.4880  629.752   13.221  618.164   11.071  250.842   2.6354  248.554   2.2271 2.288406 3.450343 
1 1 1    8    5   27 o   96.592   1.7309   93.538   3.3376   90.086   4.8113   96.740   4.6337   94.868   2.5358   98.316   2.3566 -3.447441 3.461743 
1 1 1    8    5   28 o  160.304   1.4617  257.159   4.6861  254.640   6.6353  259.667   6.6190  159.520   2.0798  161.088   2.0545 -1.568146 2.923409 
1 1 1    8    5   29 o  196.867   1.4936  387.863   5.8789  388.145   8.4257  387.596   8.2067  196.935   2.1392  196.799   2.0851 0.1353607 2.987243 
1 1 1    8    5   30 f  163.153   1.4823  266.444   4.8365  263.835   6.8582  269.026   6.8215  162.357   2.1121  163.949   2.0804 -1.591537 2.964607 
1 1 1    8    5   31 f  149.300   1.6168  223.064   4.8016  222.419   6.4584  223.861   7.1795  149.066   2.1663  149.533   2.4006 -0.4665833 3.233559 
1 1 1    8    5   32 o   48.140   3.7960   22.707   3.5840   26.488   5.8001   20.372   4.5585   51.278   5.6555   45.002   5.0648 6.275959 7.591917 
1 1 1    8    5   33 o   67.259   2.3811   45.335   3.2018   46.938   4.5977   43.826   4.4613   68.412   3.3603   66.105   3.3744 2.307816 4.762198 
1 1 1    8    5   34 f   42.267   3.5912   18.145   3.0037   15.274   4.2778   20.937   4.2186   38.916   5.4962   45.619   4.6238 -6.702747 7.182455 
1 1 1    8    5   35 o   81.355   2.1394   66.435   3.4780   67.934   4.8556   64.856   4.9841   82.304   2.9498   80.406   3.0994 1.897842 4.278708 
1 1 1    8    5   36 o   19.954   5.4386   2.7113   3.0735   2.5561   4.3961   2.8596   4.2986   19.840   7.7137   20.069   7.6689 -0.2295589 10.87715 
1 1 1    8    5   37 o  101.802   2.3947  102.175   4.5044  109.134   8.2319   99.201   5.3815  104.148   3.9520   99.457   2.7054 4.691437 4.789353 
1 1 1    8    5   38 o   85.871   2.3513   73.123   4.0034   67.093   5.2577   81.444   6.1759   81.727   3.2166   90.016   3.4304 -8.289307 4.702611 
1 1 1    8    5   39 o  126.045   2.0976  159.398   5.1108  158.915   6.4443  160.216   8.3905  125.858   2.5601  126.232   3.3234 -0.3744354 4.195178 
1 1 1    8    5   40 o   52.809   3.2573   28.712   3.3684   22.582   4.8446   34.448   4.6867   47.182   5.1340   58.435   4.0101 -11.25367 6.514524 
1 1 1    8    5   41 o   43.656   4.0441   19.996   3.4290   16.640   5.2179   22.546   4.5493   40.209   6.4885   47.104   4.8290 -6.894604 8.088247 
1 1 1    8    5   42 o   60.005   2.8827   36.986   3.4082   30.324   4.8847   43.306   4.7577   54.585   4.4744   65.424   3.6360 -10.83991 5.765497 
1 1 1    8    5   43 o   22.569   5.5035   4.8544   3.0774   6.8229   4.4808   3.0968   4.2340   25.270   7.9568   19.869   7.6056 5.401142 11.00706 
1 1 1    8    5   44 o   53.744   3.3959   29.511   3.6041   28.212   4.6947   31.375   5.6240   52.421   4.4779   55.068   5.1065 -2.646229 6.791713 
1 1 1    8    5   45 o   26.411   5.6054   7.9013   3.3483   4.8028   5.1194   10.217   4.4262   22.623   8.4385   30.199   7.3806 -7.575960 11.21079 
1 1 1    8    5   46 o   32.245   5.3421   11.733   3.3694   11.701   5.0862   11.757   4.4979   32.035   7.9629   32.455   7.1236 -0.4193382 10.68425 
1 1 1    8    5   47 o   27.028   5.4611   7.9294   3.9476   15.211   5.2608  -1.4540   5.9720   36.432   7.4771   17.624   7.9617 18.80788 10.92226 
1 1 1    8    5   48 o   42.840   5.0266   20.202   4.1468   16.056   5.4429   25.936   6.4020   37.165   7.5851   48.515   6.5979 -11.34971 10.05315 
1 1 1    8    5   49 o   31.706   6.5849   12.989   4.4586   14.150   6.3866   11.886   6.2274   33.115   9.2762   30.297   9.3486 2.818466 13.16979 
1 1 1    8    5   50 o   27.331   7.2924   8.6579   5.1882   16.015   9.2863   5.3194   6.2555   32.265   11.446   22.397   9.0393 9.868618 14.58474 
1 1 1    8    5   51 o   23.946   7.0576   6.3430   5.3422   5.5956   6.4791   7.9299   9.4413   22.554   9.1603   25.338   10.739 -2.783676 14.11516 
1 1 1    8    5   52 o   24.699   9.4835   8.3722   6.5995   8.3722   6.5995  ?   ?    24.699   9.4835  ?   ?       ?      ? 
1 1 1    8    6    0 o  728.331   5.0559  5309.26   73.626  5274.21  103.419  5345.29  104.843  725.896   7.1251  730.767   7.1750 0.000000 0.000000 
1 1 1    8    6    1 o  418.116   2.2191  1752.74   18.053  1730.85   29.027  1766.54   23.054  415.970   3.4891  420.262   2.7428 -4.291473 4.438114 
1 1 1    8    6    2 o  229.618   1.5106  524.776   6.8419  542.252   10.670  512.573   8.9162  232.847   2.2912  226.389   1.9692 6.457993 3.021155 
1 1 1    8    6    3 o  736.473   4.2682  5440.04   56.969  5402.60  105.859  5455.31   67.592  734.541   7.2058  738.405   4.5769 -3.863281 8.536484 
1 1 1    8    6    4 o  180.058   1.5441  323.156   5.1868  327.267   9.2009  321.241   6.2797  180.891   2.5432  179.225   1.7519 1.665497 3.088210 
1 1 1    8    6    5 o  285.192   1.8854  815.187   9.7613  809.435   18.088  817.550   11.595  284.470   3.1792  285.914   2.0276 -1.443756 3.770740 
1 1 1    8    6    6 o  442.638   2.3539  1954.40   20.048  1979.57   33.352  1940.16   25.087  444.847   3.7487  440.429   2.8480 4.417999 4.707879 
1 1 1    8    6    7 o  737.222   4.2870  5481.55   57.588  5338.22  105.503  5542.38   68.730  730.166   7.2246  744.278   4.6173 -14.11188 8.574005 
1 1 1    8    6    8 o  172.303   1.3765  297.318   4.7211  292.556   6.9970  301.298   6.3968  171.034   2.0455  173.572   1.8427 -2.538162 2.753087 
1 1 1    8    6    9 f  839.460   4.7342  7046.98   79.414  6879.56  109.587  7232.13  115.243  828.984   6.6097  849.937   6.7795 -20.95300 9.468358 
1 1 1    8    6   10 o  307.324   1.8509  944.417   11.251  943.109   14.843  946.184   17.249  307.078   2.4168  307.571   2.8041 -0.4924316 3.701825 
1 1 1    8    6   11 o  293.857   1.6668  862.890   9.7897  843.337   13.557  884.193   14.151  290.382   2.3344  297.332   2.3797 -6.949982 3.333534 
1 1 1    8    6   12 o  103.057   1.5468  106.591   3.1720  110.540   4.3239  101.989   4.6676  105.132   2.0564  100.982   2.3111 4.149788 3.093539 
1 1 1    8    6   13 o  320.136   1.7796  1024.98   11.394  1033.91   16.216  1016.27   16.013  321.513   2.5218  318.759   2.5117 2.754242 3.559210 
1 1 1    8    6   14 o  408.005   2.1402  1664.86   17.462  1683.22   24.950  1647.24   24.447  410.208   3.0412  405.802   3.0121 4.405945 4.280384 
1 1 1    8    6   15 o  210.626   1.4620  443.699   6.1585  441.041   8.7047  446.363   8.7141  209.995   2.0726  211.258   2.0624 -1.263351 2.923913 
1 1 1    8    6   16 o  254.458   1.5823  647.591   8.0524  649.235   11.425  645.967   11.351  254.779   2.2421  254.137   2.2333 0.6419678 3.164575 
1 1 1    8    6   17 f  198.051   1.4684  392.206   5.8151  396.626   8.3318  388.007   8.1197  199.139   2.0920  196.964   2.0612 2.175003 2.936831 
1 1 1    8    6   18 o  113.946   1.6978  130.236   3.8322  132.653   5.1059  127.119   5.7992  115.162   2.2168  112.730   2.5721 2.431824 3.395626 
1 1 1    8    6   19 o  325.814   1.8333  1061.94   11.946  1055.75   16.867  1068.17   16.922  324.862   2.5960  326.766   2.5893 -1.904449 3.666566 
1 1 1    8    6   20 o  282.564   1.6893  798.701   9.5465  791.745   13.476  805.709   13.526  281.329   2.3951  283.799   2.3830 -2.470642 3.378584 
1 1 1    8    6   21 o  220.064   1.7204  484.452   7.5713  482.804   10.635  486.146   10.781  219.685   2.4205  220.443   2.4453 -0.7580566 3.440741 
1 1 1    8    6   22 o  425.100   2.5823  1808.71   21.950  1817.09   31.395  1800.70   30.700  426.058   3.6843  424.141   3.6191 1.917267 5.164505 
1 1 1    8    6   23 o   19.206   4.7269   1.1972   2.7195   6.8280   3.9923  -3.6776   3.7146   25.764   7.3721   12.648   5.9182 13.11608 9.453730 
1 1 1    8    6   24 o   86.920   1.8552   75.555   3.2239   77.719   4.6327   73.522   4.4894   88.126   2.6284   85.714   2.6188 2.412712 3.710371 
1 1 1    8    6   25 f  190.041   1.7292  361.398   6.5722  361.868   9.2785  360.924   9.3105  190.165   2.4396  189.916   2.4512 0.2488708 3.458332 
1 1 1    8    6   26 o   36.362   4.1750   14.137   2.8312   10.244   4.2615   17.212   3.7879   31.293   6.9876   41.432   4.5713 -10.13906 8.350032 
1 1 1    8    6   27 f  224.968   1.5311  506.472   6.8872  506.235   9.8535  506.699   9.6304  224.915   2.1905  225.021   2.1399 -0.1068268 3.062258 
1 1 1    8    6   28 o  212.316   1.6343  448.719   6.8203  464.104   10.767  438.409   8.8143  215.323   2.5002  209.308   2.1056 6.015182 3.268674 
1 1 1    8    6   29 o  152.270   1.4658  232.007   4.4588  232.824   6.4692  231.268   6.1540  152.523   2.1207  152.018   2.0241 0.5048981 2.931637 
1 1 1    8    6   30 o  142.407   1.6172  202.928   4.5845  202.153   6.1848  203.874   6.8299  142.113   2.1760  142.702   2.3931 -0.5894012 3.234492 
1 1 1    8    6   31 o  111.887   1.6548  125.325   3.7031  124.636   5.2221  126.022   5.2519  111.578   2.3401  112.197   2.3405 -0.6184464 3.309682 
1 1 1    8    6   32 o   94.500   1.9210   89.453   3.5996   89.501   5.4593   89.417   4.7878   94.511   2.8882   94.489   2.5335 0.2285004E-01 3.841899 
1 1 1    8    6   33 o   50.438   3.3187   25.183   3.2975   27.846   5.2254   23.422   4.2507   52.601   4.9670   48.275   4.4026 4.326538 6.637316 
1 1 1    8    6   34 o  111.238   2.3091  122.285   4.9761  131.382   8.2480  117.080   6.2395  114.405   3.6048  108.072   2.8868 6.332901 4.618184 
1 1 1    8    6   35 o   25.399   5.7680   6.2796   3.2967   5.2484   4.3110   7.7321   5.1162   23.344   7.8276   27.455   8.4740 -4.110607 11.53601 
1 1 1    8    6   36 o  141.487   1.8225  200.978   5.0754  198.534   7.8885  202.705   6.6298  140.724   2.8028  142.250   2.3303 -1.526031 3.645038 
1 1 1    8    6   37 o  151.756   1.9213  231.025   5.8310  232.774   8.2238  229.256   8.2689  152.337   2.6992  151.175   2.7349 1.161591 3.842575 
1 1 1    8    6   38 o   81.846   2.2582   67.294   3.6964   66.932   5.2440   67.652   5.2111   81.625   3.2122   82.067   3.1749 -0.4423828 4.516463 
1 1 1    8    6   39 f   71.052   2.9305   51.183   4.0349   52.032   5.1336   49.810   6.5263   71.905   3.5697   70.199   4.6484 1.706314 5.860935 
1 1 1    8    6   40 o   28.445   5.2656   8.5117   3.2544   12.993   4.6117   4.0664   4.5931   35.033   6.8255   21.857   8.0199 13.17574 10.53117 
1 1 1    8    6   41 o   37.895   4.5930   15.017   3.3706   14.996   5.1184   15.034   4.4789   37.489   7.0849   38.300   5.8471 -0.8116646 9.186046 
1 1 1    8    6   42 o   66.369   2.8996   45.540   3.7352   40.830   5.8641   48.756   4.8452   63.292   4.6326   69.447   3.4884 -6.155373 5.799108 
1 1 1    8    6   43 o   29.322   5.5520   9.7407   3.4690   12.665   4.6190   5.9572   5.2538   34.154   7.0031   24.489   8.6171 9.664738 11.10391 
1 1 1    8    6   44 o   46.436   3.3675   21.601   3.0794   27.565   4.8158   17.476   4.0052   51.735   4.6543   41.137   4.8681 10.59822 6.735066 
1 1 1    8    6   45 f   19.776   5.6497  -0.5475   3.5910   7.3314   6.2855  -4.3652   4.3753   26.274   9.4069   13.278   6.2599 12.99519 11.29938 
1 1 1    8    6   46 o   18.465   5.5202   1.1547   3.5143   1.3969   4.9631   0.9111   4.9769   18.682   7.8453   18.249   7.7679 0.4331932 11.04039 
1 1 1    8    6   47 o   49.531   4.2068   26.121   4.1435   23.795   5.5127   29.142   6.2821   47.078   5.8548   51.984   6.0423 -4.905857 8.413513 
1 1 1    8    6   48 o   47.310   4.4655   24.567   4.1732   25.029   5.5365   23.959   6.3505   48.178   5.7459   46.442   6.8371 1.736454 8.930907 
1 1 1    8    6   49 f   25.710   6.2240   7.3200   4.3625   13.329   6.1681   1.3058   6.1709   32.128   9.1539   19.292   8.4357 12.83617 12.44807 
1 1 1    8    6   50 o   36.439   6.4105   17.393   4.6547   17.609   6.7371   17.196   6.4386   36.506   9.2196   36.372   8.9094 0.1337662 12.82105 
1 1 1    8    6   51 o   33.825   7.5774   16.707   5.5661   15.823   6.7940   18.511   9.7070   33.848   9.5955   33.801   11.730 0.4627228E-01 15.15485 
1 1 1    8    6   52 o   30.707   7.7297   15.291   6.0658   19.915   9.0231   11.479   8.1935   34.417   11.324   26.997   10.524 7.419428 15.45947 
1 1 1    8    7    0 o  440.748   3.8737  1927.90   32.003  1990.89   56.475  1898.10   38.841  445.947   6.3349  435.550   4.4599 0.000000 0.000000 
1 1 1    8    7    1 o  367.222   2.3375  1350.88   16.322  1342.45   27.744  1355.35   20.184  366.329   3.7867  368.116   2.7416 -1.786438 4.674983 
1 1 1    8    7    2 o  556.924   3.3827  3109.69   35.750  3083.49   60.987  3123.40   44.127  555.083   5.4935  558.765   3.9486 -3.682556 6.765397 
1 1 1    8    7    3 o  778.251   5.8303  6166.80   69.568  5911.86  162.634  6223.90   76.965  767.819   10.591  788.684   4.8793 -20.86517 11.66059 
1 1 1    8    7    4 o  499.520   3.8489  2511.07   29.127  2475.52   69.648  2518.61   32.066  497.246   7.0034  501.794   3.1952 -4.548523 7.697819 
1 1 1    8    7    5 o  898.762   6.6336  8200.41   85.324  7944.72  217.885  8246.72   92.730  889.699   12.245  907.825   5.1072 -18.12524 13.26730 
1 1 1    8    7    6 o  232.612   1.7870   0.0000   0.0000  ?   ?   541.124   8.3135  ?   ?   232.612   1.7870      ?      ? 
1 1 1    8    7    7 o  517.547   4.1606  2588.83   30.193  2811.62   81.320  2553.21   32.518  529.865   7.6736  505.228   3.2181 24.63663 8.321138 
1 1 1    8    7    8 o  133.096   1.2092  177.062   3.1980  177.995   4.8097  176.322   4.2816  133.410   1.8026  132.782   1.6122 0.6272888 2.418410 
1 1 1    8    7    9 o  379.840   2.0027  1443.06   15.214  1447.09   21.539  1439.05   21.492  380.369   2.8314  379.310   2.8331 1.058624 4.005356 
1 1 1    8    7   10 o  678.281   3.6172  4607.47   48.614  4631.52   64.595  4576.06   73.827  680.356   4.7472  676.206   5.4589 4.149414 7.234301 
1 1 1    8    7   11 o  256.913   1.6600  657.975   8.4090  647.562   10.965  672.840   13.102  254.456   2.1547  259.369   2.5258 -4.912781 3.319957 
1 1 1    8    7   12 o  390.847   2.0607  1527.96   16.108  1534.48   22.849  1521.53   22.712  391.675   2.9168  390.020   2.9116 1.655334 4.121330 
1 1 1    8    7   13 o  341.570   1.8637  1166.93   12.732  1161.31   17.939  1172.63   18.072  340.742   2.6323  342.398   2.6390 -1.656158 3.727415 
1 1 1    8    7   14 o  288.082   1.7965  831.708   10.277  844.285   13.795  816.021   15.406  290.539   2.3740  285.626   2.6969 4.912415 3.592958 
1 1 1    8    7   15 o  576.930   2.8900  3330.18   33.346  3347.06   47.397  3313.65   46.923  578.376   4.0975  575.484   4.0768 2.892029 5.780101 
1 1 1    8    7   16 o  609.450   3.0411  3716.41   37.067  3692.10   52.121  3741.28   52.725  607.435   4.2903  611.465   4.3113 -4.030334 6.082289 
1 1 1    8    7   17 o  265.187   1.6243  703.395   8.6148  702.262   12.212  704.518   12.154  264.975   2.3045  265.400   2.2898 -0.4254761 3.248620 
1 1 1    8    7   18 o  462.190   3.0884  2134.05   27.847  2157.07   44.717  2119.47   35.590  464.174   4.8168  460.206   3.8667 3.968475 6.176849 
1 1 1    8    7   19 o  172.114   1.4554  296.351   5.0092  292.689   7.1164  299.947   7.0522  171.060   2.0801  173.169   2.0362 -2.108856 2.910842 
1 1 1    8    7   20 o  182.540   1.4598  333.036   5.3274  322.497   7.4144  344.284   7.6597  179.557   2.0646  185.523   2.0643 -5.966339 2.919622 
1 1 1    8    7   21 o  223.622   1.8952  499.517   8.3353  495.970   10.826  504.680   13.063  222.658   2.4310  224.585   2.9082 -1.926895 3.790419 
1 1 1    8    7   22 o  221.627   1.5210  491.316   6.7387  492.902   9.6863  489.830   9.3808  221.973   2.1819  221.282   2.1196 0.6905212 3.041957 
1 1 1    8    7   23 o  398.369   2.3058  1588.52   18.141  1589.10   27.958  1588.10   23.841  398.400   3.5088  398.338   2.9926 0.6225586E-01 4.611653 
1 1 1    8    7   24 o  170.785   1.5588  291.167   5.2453  295.618   8.1802  288.060   6.8355  171.883   2.3796  169.686   2.0142 2.196716 3.117579 
1 1 1    8    7   25 f  135.181   1.4731  183.025   3.9730  179.805   5.7958  185.880   5.4569  134.056   2.1617  136.307   2.0017 -2.250809 2.946148 
1 1 1    8    7   26 o  129.506   1.7042  167.918   4.3288  168.195   5.6016  167.508   6.8206  129.649   2.1603  129.363   2.6362 0.2852325 3.408309 
1 1 1    8    7   27 o   48.356   2.8635   23.395   2.7665   24.734   4.0172   22.186   3.8155   49.670   4.0439   47.042   4.0554 2.628078 5.727035 
1 1 1    8    7   28 o  182.614   1.5867  333.329   5.7093  336.195   8.8882  331.315   7.4493  183.269   2.4249  181.959   2.0470 1.310013 3.173376 
1 1 1    8    7   29 o   79.035   1.8996   62.236   2.9939   66.703   4.4468   58.533   4.0492   81.614   2.7243   76.455   2.6481 5.158539 3.799224 
1 1 1    8    7   30 o   86.475   1.9883   75.059   3.4233   76.757   4.6564   73.061   5.0500   87.549   2.6593   85.401   2.9567 2.148285 3.976662 
1 1 1    8    7   31 o  160.462   1.5115  257.637   4.8477  260.085   6.9979  255.378   6.7217  161.192   2.1707  159.731   2.1041 1.460403 3.023077 
1 1 1    8    7   32 f   30.257   5.1051   9.5238   3.0457   11.230   4.5493   8.1383   4.1001   32.676   7.1573   27.837   7.2815 4.839436 10.21016 
1 1 1    8    7   33 o   82.429   2.2022   68.135   3.6166   68.298   4.9077   67.941   5.3501   82.547   2.9727   82.312   3.2499 0.2349319 4.404356 
1 1 1    8    7   34 o   48.547   3.1502   23.756   3.0526   25.072   4.2745   22.386   4.3610   49.933   4.2802   47.162   4.6235 2.771866 6.300493 
1 1 1    8    7   35 o   30.366   5.4569   9.7435   3.2880   9.8304   5.1213   9.6825   4.2887   30.479   8.2146   30.252   7.1854 0.2272491 10.91371 
1 1 1    8    7   36 o   56.641   3.2245   31.298   3.5958   26.240   4.6311   38.975   5.7059   51.059   4.5351   62.223   4.5851 -11.16410 6.449066 
1 1 1    8    7   37 o   82.455   2.3579   68.204   3.8525   69.151   5.8783   67.490   5.1006   82.930   3.5441   81.979   3.1109 0.9506912 4.715807 
1 1 1    8    7   38 o   87.943   2.1578   77.771   3.7885   72.592   5.3663   82.917   5.3491   85.007   3.1564   90.879   2.9430 -5.871796 4.315550 
1 1 1    8    7   39 o  170.300   1.9526  290.828   6.3779  290.038   7.9583  292.245   10.664  170.070   2.3397  170.531   3.1266 -0.4609528 3.905110 
1 1 1    8    7   40 o   53.163   3.1989   28.864   3.3677   25.033   4.8631   32.394   4.6682   49.689   4.8936   56.637   4.1211 -6.948582 6.397713 
1 1 1    8    7   41 o  152.113   1.7707  232.526   5.3300  232.298   8.1473  232.697   7.0474  151.995   2.6801  152.231   2.3147 -0.2364502 3.541320 
1 1 1    8    7   42 o   19.023   5.2127   0.8911   3.3146   5.7539   4.5084  -4.8295   4.8899   23.824   8.0048   14.221   6.6791 9.603099 10.42533 
1 1 1    8    7   43 o   87.426   2.3960   75.806   4.0923   84.584   6.6717   70.511   5.1815   91.314   3.6532   83.538   3.1013 7.775948 4.792034 
1 1 1    8    7   44 o   38.029   5.0758   15.406   3.5763   16.836   6.2321   14.704   4.3668   38.591   8.3123   37.467   5.8276 1.123596 10.15161 
1 1 1    8    7   45 o   58.286   3.4402   35.032   3.9777   29.316   5.4085   41.766   5.8705   53.037   5.0988   63.536   4.6198 -10.49864 6.880447 
1 1 1    8    7   46 o   63.529   3.0990   41.877   3.9130   37.017   5.5732   46.602   5.4952   59.743   4.6643   67.316   4.0817 -7.572823 6.198076 
1 1 1    8    7   47 o   26.440   5.5832   7.6239   3.8664   14.015   5.2356  -0.0427   5.7343   34.666   7.7482   18.214   8.0408 16.45174 11.16641 
1 1 1    8    7   48 o   20.285   5.9641   2.7960   3.9786   3.4949   5.1610   1.7723   6.2463   20.501   8.2369   20.069   8.6275 0.4319038 11.92811 
1 1 1    8    7   49 o   25.027   6.5381   7.6521   4.3568   8.3295   5.9565   6.8728   6.3892   25.797   9.1653   24.257   9.3265 1.540302 13.07617 
1 1 1    8    7   50 o   30.444   5.8542   12.558   5.1715   22.228   6.4408  -4.9861   8.6757   42.647   7.8451   18.242   8.6915 24.40474 11.70846 
1 1 1    8    7   51 o   18.994   6.3510  -3.6286   6.3940  -6.0649   9.2652  -1.4132   8.8352   18.253   8.7653   19.736   9.1929 -1.482933 12.70200 
1 1 1    8    7   52 o   23.617   7.1969   6.4604   6.3501   0.9756   8.5334   13.267   9.5059   19.761   9.1388   27.474   11.120 -7.713364 14.39386 
1 1 1    8    8    0 o  628.815   5.3799  3916.05   63.054  4075.70  112.688  3843.28   76.079  637.922   8.8362  619.707   6.1397 0.000000 0.000000 
1 1 1    8    8    1 o  360.481   2.0537  1296.64   14.642  1320.17   22.538  1279.46   19.260  363.299   3.1018  357.663   2.6924 5.635529 4.107349 
1 1 1    8    8    2 o  366.480   2.2622  1330.75   14.968  1372.80   28.258  1314.35   17.647  370.447   3.8140  362.513   2.4339 7.934204 4.524446 
1 1 1    8    8    3 o  260.387   1.7442  675.720   8.3522  684.200   15.208  672.058   9.9942  261.545   2.9074  259.229   1.9277 2.316132 3.488371 
1 1 1    8    8    4 o  403.321   2.4009  1634.13   16.922  1612.77   33.278  1641.57   19.652  401.508   4.1442  405.134   2.4254 -3.626007 4.801731 
1 1 1    8    8    5 o  368.146   2.3101  1340.57   15.205  1389.32   29.200  1322.43   17.811  372.666   3.9177  363.625   2.4491 9.041107 4.620181 
1 1 1    8    8    6 o  187.564   1.5461  353.333   5.2979  348.170   9.6923  355.533   6.3268  186.578   2.5974  188.549   1.6777 -1.971588 3.092133 
1 1 1    8    8    7 o  421.186   3.0876   0.0000   0.0000  ?   ?   1774.39   26.009  ?   ?   421.186   3.0876      ?      ? 
1 1 1    8    8    8 o  172.365   1.7258  299.118   5.4107  292.372   9.9529  301.947   6.4465  170.971   2.9107  173.759   1.8550 -2.787964 3.451544 
1 1 1    8    8    9 o  173.742   1.4739  303.108   5.0347  308.771   6.5782  295.099   7.8228  175.711   1.8719  171.773   2.2771 3.937988 2.947725 
1 1 1    8    8   10 o  152.938   1.7597  228.298   4.9856  219.540   5.9562  248.799   9.1126  148.161   2.0100  157.716   2.8889 -9.555023 3.519399 
1 1 1    8    8   11 o  491.287   2.7067  2416.40   26.327  2427.19   34.887  2402.13   40.124  492.577   3.5413  489.998   4.0943 2.578827 5.413326 
1 1 1    8    8   12 f  128.481   1.5771  167.289   3.9572  176.526   5.1564  154.054   6.1723  132.855   1.9406  124.106   2.4867 8.748856 3.154293 
1 1 1    8    8   13 o   63.878   2.3018   41.160   2.9076   43.578   3.9037   38.149   4.3575   66.004   2.9572   61.752   3.5283 4.251682 4.603664 
1 1 1    8    8   14 o  405.242   2.1303  1642.69   17.265  1637.70   24.359  1647.72   24.475  404.625   3.0101  405.860   3.0152 -1.235901 4.260536 
1 1 1    8    8   15 o   62.634   2.2971   39.194   2.8731   42.384   4.1384   36.226   3.9919   65.092   3.1789   60.177   3.3168 4.915611 4.594192 
1 1 1    8    8   16 o  133.096   1.4946  177.293   3.9754  173.285   5.6931  181.107   5.5538  131.627   2.1626  134.566   2.0636 -2.938873 2.989172 
1 1 1    8    8   17 f  258.189   1.7121  667.708   8.7824  675.049   11.796  658.578   13.155  259.788   2.2704  256.591   2.5634 3.196777 3.424246 
1 1 1    8    8   18 o  195.530   1.6977  382.505   6.6341  380.760   9.5606  384.126   9.2130  195.099   2.4502  195.962   2.3507 -0.8628235 3.395485 
1 1 1    8    8   19 o  361.903   1.9734  1310.07   14.280  1323.66   20.450  1297.14   19.950  363.732   2.8112  360.073   2.7702 3.659607 3.946745 
1 1 1    8    8   20 o  235.484   1.7654  554.370   8.3053  562.603   12.070  546.967   11.446  237.142   2.5448  233.827   2.4475 3.314789 3.530808 
1 1 1    8    8   21 o  249.292   1.7967  621.510   8.9560  633.274   12.831  610.333   12.507  251.591   2.5499  246.992   2.5318 4.598267 3.593349 
1 1 1    8    8   22 o   49.393   2.8904   24.419   2.8490   26.703   4.0866   22.259   3.9738   51.641   3.9567   47.144   4.2146 4.497543 5.780884 
1 1 1    8    8   23 f   70.946   2.2550   49.755   3.1282   53.304   5.0536   47.550   3.9829   72.965   3.4630   68.927   2.8892 4.037926 4.510011 
1 1 1    8    8   24 o  145.481   1.6479  213.014   4.6863  205.729   7.3944  217.905   6.0584  143.380   2.5786  147.582   2.0526 -4.201508 3.295776 
1 1 1    8    8   25 o  143.064   1.4683  204.814   4.2003  202.567   5.9795  207.003   5.9015  142.289   2.1012  143.840   2.0514 -1.551453 2.936531 
1 1 1    8    8   26 o  216.352   1.6705  467.879   7.1240  465.069   9.3034  471.863   11.077  215.582   2.1577  217.122   2.5508 -1.539932 3.341043 
1 1 1    8    8   27 o   45.360   3.1840   20.361   2.8674   17.514   3.8226   24.023   4.3361   41.781   4.5745   48.938   4.4302 -7.157150 6.368099 
1 1 1    8    8   28 o  212.828   1.6439  453.759   6.9056  450.939   10.647  455.807   9.0726  212.241   2.5083  213.415   2.1256 -1.174377 3.287794 
1 1 1    8    8   29 o   63.796   2.1632   39.970   2.7322   47.162   4.2373   34.852   3.5746   68.610   3.0879   58.982   3.0303 9.627895 4.326427 
1 1 1    8    8   30 o   74.165   2.2480   55.099   3.3265   54.871   4.5462   55.363   4.8805   74.005   3.0715   74.325   3.2832 -0.3208923 4.495954 
1 1 1    8    8   31 o   54.936   2.8508   29.290   3.0776   37.990   4.8573   23.455   3.9779   61.531   3.9470   48.341   4.1145 13.19072 5.701553 
1 1 1    8    8   32 o   58.979   2.8558   34.921   3.3548   30.827   4.6710   39.283   4.8213   55.399   4.2158   62.559   3.8534 -7.160774 5.711503 
1 1 1    8    8   33 o   35.223   4.2793   12.802   2.9290   11.610   4.2343   13.895   4.0560   33.318   6.5889   37.127   5.4623 -3.809250 8.558604 
1 1 1    8    8   34 o   74.885   2.6659   56.340   3.9907   58.589   5.6554   54.108   5.6320   76.380   3.7021   73.390   3.8371 2.990570 5.331871 
1 1 1    8    8   35 o  119.556   1.7522  143.185   4.1857  144.514   6.0656  141.977   5.7834  120.080   2.5256  119.031   2.4293 1.049232 3.504361 
1 1 1    8    8   36 o  152.177   1.6372  232.124   4.9796  223.151   7.0632  240.991   7.0213  149.245   2.3663  155.108   2.2634 -5.863235 3.274494 
1 1 1    8    8   37 o  179.510   1.7793  323.295   6.3296  324.367   8.4094  321.895   9.6137  179.887   2.3374  179.132   2.6834 0.7547607 3.558676 
1 1 1    8    8   38 o   85.396   2.1722   73.478   3.6979   67.926   5.2925   78.773   5.1688   82.216   3.2187   88.575   2.9178 -6.359619 4.344333 
1 1 1    8    8   39 o   34.293   5.1693   12.385   3.4137   11.434   4.5072   13.665   5.2282   32.784   7.0754   35.803   7.5382 -3.019169 10.33859 
1 1 1    8    8   40 o   45.807   3.5808   21.328   3.2769   20.271   4.6478   22.373   4.6207   44.657   5.2039   46.956   4.9202 -2.298988 7.161653 
1 1 1    8    8   41 o   24.092   5.7777   5.6471   3.3064   7.0173   5.0533   4.6214   4.3722   25.998   8.4748   22.185   7.8554 3.813383 11.55549 
1 1 1    8    8   42 o   20.108   5.2675   2.2823   3.1109   6.5232   4.5395  -1.4730   4.2717   24.935   8.0260   15.280   6.8243 9.655847 10.53507 
1 1 1    8    8   43 o   43.932   3.7538   20.141   3.2542   17.119   4.7198   22.880   4.4929   40.620   5.8097   47.243   4.7550 -6.622944 7.507527 
1 1 1    8    8   44 f   23.987   5.5644   6.1326   3.2067   3.6822   4.8422   8.0467   4.2796   21.087   8.1168   26.887   7.6135 -5.799772 11.12872 
1 1 1    8    8   45 o   44.790   3.8790   21.492   3.3899   17.882   5.0664   24.418   4.5613   41.030   6.1740   48.549   4.6976 -7.518581 7.757942 
1 1 1    8    8   46 o   29.731   5.6724   10.266   3.5317   7.5944   5.0638   12.796   4.9282   25.926   8.4836   33.537   7.5322 -7.611572 11.34485 
1 1 1    8    8   47 o   31.428   6.0519   11.609   3.8747   9.7616   5.0429   14.272   6.0540   28.586   8.3202   34.269   8.7908 -5.682430 12.10390 
1 1 1    8    8   48 o   16.325   5.3033  -2.1747   3.9164  -1.4597   5.0949  -3.2075   6.1231   16.097   7.3069   16.553   7.6883 -0.4562206 10.60660 
1 1 1    8    8   49 o   29.804   7.1096   10.305   4.9038   6.2380   5.9384   19.024   8.6948   23.348   8.9884   36.260   11.018 -12.91249 14.21923 
1 1 1    8    8   50 o   27.146   7.1822   9.9577   5.1391   9.6456   6.4074   10.521   8.6046   26.858   9.5095   27.435   10.766 -0.5765705 14.36449 
1 1 1    8    8   51 o   17.490   5.9567  -6.7439   6.1583  -7.6656   8.5118  -5.7314   8.9211   16.933   8.1911   18.047   8.6507 -1.114462 11.91340 
1 1 1    8    8   52 o   19.429   6.3907  -0.8957   6.2615   6.8353   8.8735  -8.5630   8.8368   22.684   10.010   16.175   7.9481 6.508907 12.78149 
1 1 1    8    9    0 o  106.357   2.1485  116.486   4.2450  122.464   5.2121  104.708   7.3163  110.584   2.3590  102.130   3.5916 0.000000 0.000000 
1 1 1    8    9    1 o   23.340   4.0371   5.6451   1.8826   6.7969   2.7180   4.5829   2.6100   25.565   5.4744   21.114   5.9351 4.451334 8.074283 
1 1 1    8    9    2 o  497.219   2.5860  2470.71   24.913  2482.61   40.673  2463.56   31.518  498.156   4.0823  496.281   3.1754 1.875122 5.171923 
1 1 1    8    9    3 o  525.400   2.8415  2757.50   29.510  2787.77   45.445  2735.43   38.804  527.874   4.3046  522.925   3.7103 4.948486 5.682933 
1 1 1    8    9    4 o  406.491   2.5826  1634.94   19.561  1702.02   35.009  1604.49   23.586  412.465   4.2438  400.518   2.9445 11.94681 5.165257 
1 1 1    8    9    5 o  544.536   3.2275  2961.61   31.751  2978.63   59.505  2954.84   37.542  545.568   5.4534  543.505   3.4537 2.063965 6.455091 
1 1 1    8    9    6 o  673.634   3.8192  4578.34   45.119  4463.54   87.969  4619.33   52.559  667.738   6.5871  679.530   3.8673 -11.79211 7.638413 
1 1 1    8    9    7 o  152.824   2.1332  234.484   4.4522  232.400   12.102  234.811   4.7880  152.417   3.9700  153.231   1.5624 -0.8139496 4.266386 
1 1 1    8    9    8 o  673.407   3.4468  4512.34   44.549  4626.40   74.759  4449.54   55.474  679.912   5.4977  666.901   4.1591 13.01135 6.893690 
1 1 1    8    9    9 o  316.639   1.8343  992.131   11.020  1036.14   19.043  969.972   13.513  321.853   2.9583  311.424   2.1696 10.42938 3.668624 
1 1 1    8    9   10 o  190.514   1.5702  362.991   5.9820  355.031   8.4275  371.075   8.4925  188.409   2.2365  192.620   2.2045 -4.210602 3.140313 
1 1 1    8    9   11 o   11.362   3.7818  -3.7269   2.2329  -4.8916   3.0904  -2.4548   3.2297   10.330   4.9855   12.393   5.6879 -2.063031 7.563528 
1 1 1    8    9   12 f  202.406   1.5664  408.855   6.2316  404.995   8.0775  414.530   9.7940  201.232   2.0070  203.581   2.4054 -2.349319 3.132765 
1 1 1    8    9   13 o  501.714   2.7639  2523.49   27.498  2558.64   36.714  2478.57   41.500  505.719   3.6299  497.709   4.1691 8.010010 5.527873 
1 1 1    8    9   14 o  246.135   1.7095  606.024   8.2707  606.391   10.748  605.491   12.950  246.230   2.1825  246.039   2.6318 0.1915436 3.419010 
1 1 1    8    9   15 f  106.262   1.6851  113.213   3.5624  115.854   4.8301  110.061   5.2753  107.626   2.2439  104.898   2.5145 2.727776 3.370148 
1 1 1    8    9   16 o  533.136   2.6971  2843.96   28.758  2849.62   40.765  2838.35   40.577  533.664   3.8194  532.608   3.8092 1.055542 5.394233 
1 1 1    8    9   17 o  150.685   1.6754  227.987   4.8936  230.703   6.2187  223.568   7.9308  151.873   2.0473  149.496   2.6525 2.377502 3.350719 
1 1 1    8    9   18 o  324.935   1.9820  1054.76   12.703  1065.65   19.711  1047.03   16.613  326.355   3.0199  323.515   2.5676 2.839447 3.963906 
1 1 1    8    9   19 o   20.334   5.0668   2.6742   2.8421  -0.8085   3.9542   6.3965   4.0879   15.531   6.7722   25.136   7.5382 -9.604381 10.13352 
1 1 1    8    9   20 o  146.457   1.6163  214.646   4.7313  212.360   6.7957  216.797   6.5911  145.699   2.3321  147.215   2.2386 -1.516373 3.232637 
1 1 1    8    9   21 o  151.861   1.4445  230.733   4.3864  226.513   6.2195  234.909   6.1872  150.479   2.0666  153.244   2.0187 -2.764587 2.888928 
1 1 1    8    9   22 o  230.794   1.6546  531.652   7.5185  540.087   11.756  525.815   9.7800  232.329   2.5301  229.259   2.1330 3.070633 3.309198 
1 1 1    8    9   23 o   74.708   1.9900   55.974   2.9667   53.639   4.2836   58.126   4.1128   73.206   2.9257   76.211   2.6983 -3.005432 3.980049 
1 1 1    8    9   24 o   79.056   1.8990   62.492   3.0003   63.948   4.3441   61.165   4.1488   79.934   2.7173   78.177   2.6535 1.756889 3.797980 
1 1 1    8    9   25 o  102.820   1.9233  106.291   3.8907  103.108   6.0262  108.566   5.0948  101.485   2.9690  104.155   2.4458 -2.670135 3.846693 
1 1 1    8    9   26 f  155.397   1.4645  241.805   4.5475  236.992   6.5320  246.331   6.3347  153.893   2.1223  156.901   2.0187 -3.008057 2.929025 
1 1 1    8    9   27 f   32.897   4.6053   10.589   2.9370   8.2311   3.7461   14.351   4.7313   28.029   6.7526   37.765   6.2641 -9.735292 9.210675 
1 1 1    8    9   28 o   98.765   1.6865   97.600   3.3304   99.387   4.7822   95.918   4.6408   99.642   2.3997   97.889   2.3705 1.752937 3.373095 
1 1 1    8    9   29 o   98.356   1.9448   96.783   3.8232   99.748   5.5284   94.065   5.2930   99.797   2.7698   96.915   2.7307 2.882126 3.889575 
1 1 1    8    9   30 o  126.680   1.6919  160.516   4.2691  159.058   5.7704  162.279   6.3453  126.052   2.2889  127.309   2.4921 -1.257233 3.383733 
1 1 1    8    9   31 o   18.785   4.8650   1.5554   2.8418   5.6758   3.7849  -3.7691   4.3025   23.675   7.2847   13.895   6.4503 9.779552 9.729967 
1 1 1    8    9   32 o  132.801   1.6950  176.017   4.4555  180.742   6.8490  172.550   5.8665  134.329   2.5493  131.275   2.2344 3.054153 3.389960 
1 1 1    8    9   33 o  171.081   1.5288  293.069   5.2243  293.080   7.5818  293.058   7.2088  171.078   2.2159  171.083   2.1068 -0.4776001E-02 3.057585 
1 1 1    8    9   34 o   78.010   2.4532   60.355   3.7147   64.105   6.1119   58.158   4.6778   79.876   3.8259   76.145   3.0716 3.730843 4.906340 
1 1 1    8    9   35 o   59.999   3.0876   36.802   3.5745   33.924   5.7532   38.612   4.5619   58.002   4.9595   61.995   3.6792 -3.993328 6.175225 
1 1 1    8    9   36 o   60.722   2.9151   36.622   3.5021   40.277   5.4524   34.055   4.5693   63.251   4.3101   58.193   3.9259 5.057205 5.830118 
1 1 1    8    9   37 o   71.367   2.3911   51.450   3.3675   49.450   5.1466   52.947   4.4531   70.117   3.6700   72.617   3.0662 -2.500465 4.782292 
1 1 1    8    9   38 o   97.164   2.1548   95.289   4.1567   99.236   5.6222   90.531   6.1732   99.424   2.8274   94.903   3.2524 4.520500 4.309516 
1 1 1    8    9   39 o   19.428   5.3768   0.9844   3.3222  -2.8023   4.5297   5.3928   4.8873   14.945   6.8120   23.911   8.3209 -8.966303 10.75363 
1 1 1    8    9   40 o   67.593   2.5736   46.063   3.4725   46.339   5.0773   45.820   4.7597   67.767   3.7462   67.420   3.5299 0.3465195 5.147223 
1 1 1    8    9   41 o   69.500   2.8162   49.011   3.9101   46.799   5.5633   51.171   5.4968   67.921   4.0954   71.079   3.8667 -3.157211 5.632371 
1 1 1    8    9   42 o   31.685   4.9301   10.782   3.2282   16.683   4.6660   5.3628   4.4711   40.181   5.8063   23.189   7.9693 16.99153 9.860162 
1 1 1    8    9   43 o   39.003   4.6260   16.395   3.4100   15.311   5.4142   17.108   4.3901   37.339   7.5142   40.667   5.3976 -3.328815 9.251904 
1 1 1    8    9   44 o   20.825   5.4551   3.3064   3.4802  -3.9534   6.0839   6.8375   4.2430   16.666   7.7111   24.984   7.7181 -8.317917 10.91014 
1 1 1    8    9   45 o   51.739   3.4157   28.442   3.4349   22.019   5.0189   34.101   4.7109   45.843   5.4740   57.635   4.0869 -11.79134 6.831333 
1 1 1    8    9   46 o   23.337   6.1289   5.5456   3.8606   6.8172   4.8996   3.4633   6.2699   24.727   8.3449   21.948   8.9785 2.778784 12.25773 
1 1 1    8    9   47 o   33.598   5.9382   13.722   3.9829   14.858   5.2849   12.229   6.0594   35.708   7.6242   31.488   9.1060 4.220018 11.87636 
1 1 1    8    9   48 o   18.899   5.7501   1.4087   3.9499   2.5799   5.1431  -0.2755   6.1675   19.447   8.0653   18.352   8.1980 1.094995 11.50024 
1 1 1    8    9   49 o   16.877   5.6405  -4.7627   4.7151  -6.9857   5.8320  -0.5673   8.0119   14.002   6.7746   19.751   9.0202 -5.748450 11.28093 
1 1 1    8    9   50 o   20.543   6.3504   2.4646   4.9737   3.9644   6.2491  -0.1276   8.2152   21.100   8.8292   19.985   9.1299 1.115578 12.70078 
1 1 1    8    9   51 f   26.646   6.9072   5.5175   6.2937   20.486   8.8911  -9.5162   8.9104   36.566   11.148   16.725   8.1588 19.84030 13.81442 
1 1 1    8   10    0 o   47.057   3.1726   22.147   2.8619   16.621   3.7462   29.893   4.4353   39.915   4.8089   54.199   4.1394 0.000000 0.000000 
1 1 1    8   10    1 o  164.953   1.2385  272.095   4.0857  275.709   5.8049  268.547   5.7517  166.039   1.7481  163.868   1.7550 2.170975 2.477025 
1 1 1    8   10    2 o  258.087   1.5382  666.972   7.7589  662.348   12.340  669.995   9.9779  257.343   2.3976  258.831   1.9275 -1.487793 3.076321 
1 1 1    8   10    3 o  437.395   2.6483  1916.99   21.062  1906.15   38.936  1921.47   25.042  436.488   4.4602  438.302   2.8567 -1.814545 5.296625 
1 1 1    8   10    4 o  133.824   1.4833  180.742   3.6329  175.039   6.5961  183.225   4.3526  132.292   2.4930  135.356   1.6078 -3.064041 2.966503 
1 1 1    8   10    5 o  249.254   1.7088  615.770   7.3106  632.282   14.916  610.550   8.3870  251.424   2.9663  247.084   1.6972 4.340317 3.417528 
1 1 1    8   10    6 o  267.003   1.7866  718.634   8.3108  701.590   16.376  724.547   9.6452  264.843   3.0916  269.163   1.7917 -4.319672 3.573265 
1 1 1    8   10    7 o  217.218   2.2786  476.239   6.5675  466.264   18.410  477.694   7.0300  215.881   4.2640  218.555   1.6083 -2.674088 4.557249 
1 1 1    8   10    8 o  509.254   2.6687  2588.89   26.157  2614.55   43.455  2574.31   32.756  511.202   4.2502  507.306   3.2284 3.896515 5.337333 
1 1 1    8   10    9 o  231.589   1.6086  536.678   7.3316  534.933   11.427  537.899   9.5582  231.266   2.4706  231.912   2.0607 -0.6463776 3.217201 
1 1 1    8   10   10 o  235.065   1.6152  553.039   7.4382  550.685   11.757  554.610   9.6046  234.644   2.5053  235.486   2.0393 -0.8423462 3.230401 
1 1 1    8   10   11 f  176.320   1.3452  310.710   4.7417  318.113   6.8298  303.820   6.5883  178.347   1.9148  174.294   1.8900 4.052429 2.690415 
1 1 1    8   10   12 o  444.947   2.4876  1976.51   21.836  2005.13   33.896  1956.21   28.550  447.680   3.7857  442.214   3.2281 5.465546 4.975189 
1 1 1    8   10   13 o  455.254   2.3456  2073.32   21.357  2071.93   30.217  2074.71   30.190  455.101   3.3198  455.407   3.3146 -0.3059692 4.691250 
1 1 1    8   10   14 o  452.211   2.3332  2045.62   21.101  2055.36   29.994  2036.06   29.692  453.276   3.3086  451.145   3.2907 2.131897 4.666432 
1 1 1    8   10   15 o  140.003   1.6395  195.097   4.4538  192.207   5.6305  199.927   7.2797  138.628   2.0308  141.378   2.5745 -2.750229 3.279088 
1 1 1    8   10   16 o  181.717   1.4885  330.642   5.4025  339.197   7.5125  321.480   7.7747  184.155   2.0397  179.279   2.1683 4.876053 2.976926 
1 1 1    8   10   17 o  428.156   2.7334  1835.75   22.147  1837.96   27.233  1831.45   38.057  428.593   3.1771  427.719   4.4488 0.8743896 5.466786 
1 1 1    8   10   18 o  138.200   1.6602  191.126   4.5813  189.842   6.6616  192.278   6.3105  137.758   2.4179  138.642   2.2758 -0.8836365 3.320468 
1 1 1    8   10   19 o  201.278   1.5624  405.474   6.2644  407.719   8.5000  402.805   9.2682  201.891   2.1051  200.665   2.3094 1.226212 3.124857 
1 1 1    8   10   20 o  314.438   2.0462  989.283   12.868  987.210   18.102  991.401   18.295  314.106   2.8815  314.770   2.9062 -0.6644592 4.092498 
1 1 1    8   10   21 o  146.939   1.5686  216.784   4.5396  211.343   7.0161  220.703   5.9539  145.341   2.4136  148.536   2.0042 -3.194839 3.137279 
1 1 1    8   10   22 o  102.845   1.6262  105.965   3.3399  102.618   4.8078  109.085   4.6432  101.272   2.3737  104.418   2.2234 -3.145798 3.252355 
1 1 1    8   10   23 o  108.883   1.6930  117.437   3.5910  123.774   5.8439  113.593   4.5517  111.212   2.6274  106.553   2.1359 4.658340 3.385997 
1 1 1    8   10   24 o   87.150   1.7997   76.163   3.1304   72.023   4.4843   80.099   4.3721   84.832   2.6430   89.467   2.4434 -4.635300 3.599418 
1 1 1    8   10   25 o   64.797   2.5095   41.180   3.1112   45.033   5.3317   39.191   3.8311   67.033   3.9769   62.562   3.0618 4.470768 5.019030 
1 1 1    8   10   26 o  124.332   1.5272  154.825   3.7917  152.148   5.4898  157.266   5.2433  123.301   2.2262  125.363   2.0912 -2.062225 3.054368 
1 1 1    8   10   27 o   31.076   4.6328   10.317   2.8104   7.5484   4.2732   12.427   3.7308   26.981   7.5974   35.171   5.3038 -8.190840 9.265545 
1 1 1    8   10   28 o   22.182   5.6260   3.6038   3.4203   0.0012   4.9466   6.9040   4.7344   18.178   7.7413   26.185   8.1658 -8.006769 11.25201 
1 1 1    8   10   29 o   45.992   3.2936   21.488   2.9852   23.003   3.9878   19.556   4.5021   47.878   4.1646   44.106   5.1038 3.772343 6.587267 
1 1 1    8   10   30 o   83.523   2.1103   70.015   3.5029   71.053   4.7157   68.736   5.2319   84.225   2.7995   82.822   3.1586 1.403076 4.220621 
1 1 1    8   10   31 o  101.144   1.7418  102.060   3.5111  106.901   5.2323   98.095   4.7356  103.313   2.5323   98.975   2.3923 4.338486 3.483610 
1 1 1    8   10   32 o   64.547   2.5056   41.380   3.2162   45.839   4.8761   37.948   4.2789   67.590   3.6071   61.505   3.4785 6.084984 5.011138 
1 1 1    8   10   33 o  127.598   1.8128  162.578   4.5344  165.874   7.1952  160.406   5.8401  128.644   2.7966  126.552   2.3074 2.091805 3.625563 
1 1 1    8   10   34 o   78.171   2.2040   61.237   3.4372   62.289   5.0612   60.336   4.6828   78.786   3.2120   77.557   3.0189 1.229301 4.408046 
1 1 1    8   10   35 o  109.641   1.8220  119.992   3.9715  124.668   5.9996  116.346   5.2985  111.524   2.6898  107.758   2.4585 3.765732 3.644087 
1 1 1    8   10   36 o   31.332   5.8186   7.6410   3.6961   18.728   7.0128   3.3768   4.3492   41.903   8.6622   20.761   7.7711 21.14252 11.63722 
1 1 1    8   10   37 o   43.600   3.7809   19.263   3.2687   22.668   4.7120   16.104   4.5381   47.354   4.9754   39.847   5.6943 7.506321 7.561720 
1 1 1    8   10   38 o   49.773   4.2155   23.757   3.9812   20.955   4.8070   29.878   7.1039   45.462   5.2868   54.085   6.5674 -8.622303 8.430950 
1 1 1    8   10   39 o   50.724   3.4848   25.977   3.5084   21.826   4.8112   30.690   5.1271   46.376   5.1872   55.071   4.6550 -8.695343 6.969655 
1 1 1    8   10   40 o   25.305   5.7825   6.5870   3.3514   7.3335   4.6065   5.7475   4.8849   26.354   8.0220   24.256   8.3305 2.098133 11.56504 
1 1 1    8   10   41 o   70.999   2.6348   50.859   3.7075   52.275   5.6690   49.801   4.9008   71.807   3.9473   70.191   3.4910 1.615959 5.269615 
1 1 1    8   10   42 o   61.902   2.9989   38.321   3.6530   42.957   5.8205   35.308   4.6921   64.866   4.4866   58.937   3.9806 5.928944 5.997854 
1 1 1    8   10   43 o   74.299   2.3619   56.066   3.4993   55.153   5.1272   56.862   4.7876   73.688   3.4790   74.911   3.1955 -1.223457 4.723878 
1 1 1    8   10   44 o   42.695   4.3423   18.608   3.3408   31.770   5.3120   9.9953   4.2971   55.451   4.7898   29.939   7.2444 25.51238 8.684692 
1 1 1    8   10   45 o   50.829   4.0703   27.790   3.9783   24.522   6.3283   29.926   5.1155   47.903   6.6053   53.756   4.7581 -5.852654 8.140611 
1 1 1    8   10   46 o   48.751   3.8673   25.238   3.7009   31.542   5.3661   19.519   5.1109   54.847   4.8920   42.655   5.9910 12.19197 7.734543 
1 1 1    8   10   47 o   24.227   6.7387   5.7260   4.2918   5.5874   4.8980   6.1843   8.9061   22.790   8.2896   25.663   10.627 -2.873781 13.47747 
1 1 1    8   10   48 o   55.393   4.8266   35.804   4.7892   38.048   5.7921   30.954   8.5156   59.796   4.8432   50.990   8.3503 8.806156 9.653144 
1 1 1    8   10   49 o   25.817   7.0121   7.0984   4.8962   3.8441   5.9432   13.972   8.6375   20.890   8.6672   30.744   11.025 -9.854490 14.02427 
1 1 1    8   10   50 o   25.301   7.1902   8.1659   5.5570   7.6151   7.6594   8.7781   8.0746   24.775   10.001   25.827   10.333 -1.052345 14.38049 
1 1 1    8   10   51 o   28.734   7.5913   12.554   5.9496   14.683   8.2866   10.290   8.5475   30.790   10.823   26.678   10.647 4.112555 15.18262 
1 1 1    8   11    0 o   19.989   6.1859   5.6795   2.6143   4.5269   3.5998   6.9658   3.8029   17.491   8.6459   22.487   8.8492 0.000000 0.000000 
1 1 1    8   11    1 o  300.185   1.6555  900.822   9.9363  917.955   14.264  884.671   13.849  302.957   2.3541  297.414   2.3283 5.542603 3.311031 
1 1 1    8   11    2 o   95.937   1.3514   92.081   2.5901   86.707   3.6473   97.548   3.6788   93.112   1.9586   98.762   1.8625 -5.649940 2.702735 
1 1 1    8   11    3 o  223.286   1.7046  498.415   7.2721  499.391   12.260  497.885   9.0328  223.449   2.7433  223.122   2.0242 0.3275757 3.409261 
1 1 1    8   11    4 o  480.976   2.5099  2316.76   23.479  2302.77   37.859  2325.50   29.930  479.776   3.9455  482.176   3.1036 -2.399231 5.019866 
1 1 1    8   11    5 o  466.042   2.7326  2178.59   22.157  2161.02   43.921  2184.59   25.662  464.734   4.7254  467.350   2.7455 -2.616852 5.465123 
1 1 1    8   11    6 o  405.216   2.4483  1613.62   16.797  1696.96   35.164  1588.99   19.119  411.842   4.2691  398.591   2.3983 13.25159 4.896637 
1 1 1    8   11    7 o  189.709   2.2488  360.760   6.0549  358.908   15.732  361.082   6.5603  189.403   4.1531  190.014   1.7263 -0.6104584 4.497600 
1 1 1    8   11    8 o  661.144   3.8895  4329.43   45.829  4475.32   88.401  4275.81   53.594  668.551   6.6114  653.736   4.0990 14.81549 7.778979 
1 1 1    8   11    9 f  212.053   1.5595  450.768   6.5072  443.856   10.115  455.648   8.4995  210.660   2.4008  213.446   1.9910 -2.785843 3.118996 
1 1 1    8   11   10 o  290.215   1.9496  842.097   11.310  852.981   16.301  831.992   15.706  292.021   2.7910  288.408   2.7229 3.613373 3.899205 
1 1 1    8   11   11 f  305.892   1.8869  936.781   11.393  930.565   17.562  941.297   14.970  305.010   2.8789  306.775   2.4399 -1.765717 3.773726 
1 1 1    8   11   12 o  311.580   2.1412  972.646   12.601  966.462   21.717  975.785   15.472  310.817   3.4936  312.344   2.4767 -1.527039 4.282425 
1 1 1    8   11   13 o  469.068   2.4046  2199.40   22.546  2250.16   32.553  2152.61   31.255  474.263   3.4319  463.873   3.3689 10.39038 4.809144 
1 1 1    8   11   14 o  173.208   1.5138  300.958   5.1607  294.906   8.0051  305.262   6.7509  171.711   2.3310  174.706   1.9321 -2.994339 3.027602 
1 1 1    8   11   15 o  254.233   1.5717  646.498   7.9910  645.423   11.375  647.545   11.229  254.024   2.2389  254.442   2.2065 -0.4180145 3.143487 
1 1 1    8   11   16 o   49.798   2.8917   24.938   2.8193   31.846   4.0875   18.669   3.8936   56.413   3.6228   43.184   4.5082 13.22867 5.783475 
1 1 1    8   11   17 o  319.200   2.2381  1019.73   13.434  1020.18   16.411  1018.83   23.389  319.339   2.5695  319.061   3.6653 0.2774048 4.476205 
1 1 1    8   11   18 o  386.991   2.5117  1497.50   18.370  1502.96   31.697  1494.73   22.543  387.470   4.0902  386.511   2.9162 0.9590759 5.023310 
1 1 1    8   11   19 o  200.161   1.5598  399.464   6.1963  390.620   8.2260  411.065   9.4209  197.611   2.0814  202.710   2.3237 -5.098328 3.119581 
1 1 1    8   11   20 o  128.407   1.7786  164.458   4.4747  167.457   7.1091  162.490   5.7585  129.368   2.7476  127.447   2.2592 1.921005 3.557141 
1 1 1    8   11   21 o   54.937   2.4535   30.468   2.6732   27.237   3.8945   33.346   3.6758   52.155   3.7336   57.719   3.1842 -5.563938 4.907009 
1 1 1    8   11   22 o   43.016   2.9994   18.318   2.5305   23.999   3.7976   13.782   3.3937   48.949   3.8791   37.084   4.5757 11.86570 5.998707 
1 1 1    8   11   23 o  139.851   1.4523  195.816   4.0559  192.905   5.8777  198.462   5.6038  138.856   2.1165  140.846   1.9894 -1.989838 2.904655 
1 1 1    8   11   24 o  174.211   1.4491  303.818   5.0426  300.119   7.2911  307.210   6.9815  173.191   2.1049  175.231   1.9921 -2.039200 2.898122 
1 1 1    8   11   25 o  142.326   1.4543  202.859   4.1339  199.288   5.9774  206.133   5.7232  141.122   2.1178  143.531   1.9937 -2.408432 2.908635 
1 1 1    8   11   26 o  138.986   1.8464  192.548   4.6659  195.372   8.6693  191.396   5.5361  139.670   3.1035  138.302   2.0014 1.367325 3.692894 
1 1 1    8   11   27 o  157.626   1.5965  249.020   4.9456  246.811   7.7322  250.549   6.4338  157.020   2.4622  158.231   2.0330 -1.210938 3.193027 
1 1 1    8   11   28 o  163.380   1.4836  267.305   4.8418  264.099   6.9992  270.247   6.7050  162.436   2.1545  164.324   2.0402 -1.887619 2.967146 
1 1 1    8   11   29 o   58.667   3.6618   34.511   4.2965   34.511   4.2965  ?   ?    58.667   3.6618  ?   ?       ?      ? 
1 1 1    8   11   30 o  165.032   1.6801  272.510   5.4761  271.544   7.1917  273.844   8.4477  164.700   2.1833  165.364   2.5543 -0.6640778 3.360213 
1 1 1    8   11   31 o   34.334   4.2904   12.375   2.8048   8.2231   3.9331   16.672   4.0008   27.959   7.0344   40.708   4.9140 -12.74893 8.580813 
1 1 1    8   11   32 o   28.801   5.4297   9.0682   3.1971   6.3666   5.3069   10.607   4.0056   25.783   8.6848   31.819   6.5191 -6.035170 10.85932 
1 1 1    8   11   33 o   61.947   2.6029   38.301   3.2150   42.132   4.7649   35.099   4.3561   64.774   3.6781   59.120   3.6841 5.653721 5.205873 
1 1 1    8   11   34 o  118.603   1.7437  140.428   4.1257  148.294   6.1059  133.820   5.5965  121.643   2.5098  115.563   2.4214 6.080147 3.487446 
1 1 1    8   11   35 o   62.725   2.6320   39.274   3.2908   42.638   4.9044   36.519   4.4382   65.150   3.7639   60.300   3.6801 4.850315 5.264075 
1 1 1    8   11   36 o   59.010   3.0285   34.979   3.5377   35.947   5.4362   34.268   4.6593   59.685   4.5540   58.336   3.9936 1.349705 6.057047 
1 1 1    8   11   37 o  108.046   1.8871  117.342   4.0620  114.430   5.9731  119.848   5.5404  106.779   2.7969  109.313   2.5342 -2.533867 3.774232 
1 1 1    8   11   38 o  120.985   1.8210  146.875   4.3973  146.715   6.4263  147.017   6.0299  120.910   2.6575  121.060   2.4905 -0.1506653 3.642058 
1 1 1    8   11   39 o   88.134   3.5517   72.854   4.7614   69.874   5.1988   88.365   11.860   83.356   3.1185   92.912   6.3823 -9.556076 7.103388 
1 1 1    8   11   40 o   70.005   2.5142   49.482   3.5200   49.208   4.9992   49.751   4.9570   69.809   3.5806   70.202   3.5306 -0.3932877 5.028494 
1 1 1    8   11   41 o   30.931   5.2748   10.262   3.2229   12.350   4.8629   8.6261   4.3038   33.705   7.4147   28.156   7.5044 5.548203 10.54955 
1 1 1    8   11   42 o   26.180   5.4057   7.4383   3.0737   5.5025   4.4009   9.2820   4.2949   23.280   7.9088   29.080   7.3715 -5.800198 10.81147 
1 1 1    8   11   43 o   16.729   5.1219  -0.2108   3.1539   1.1901   4.7695  -1.2995   4.2044   18.335   7.6949   15.124   6.7621 3.211083 10.24387 
1 1 1    8   11   44 o   35.659   4.7827   13.987   3.2834   12.941   5.0382   14.760   4.3290   33.876   7.6210   37.442   5.7808 -3.566238 9.565399 
1 1 1    8   11   45 o   31.877   5.1628   11.588   3.4302   16.500   4.7695   6.3241   4.9368   39.456   6.0441   24.298   8.3718 15.15770 10.32562 
1 1 1    8   11   46 o   42.550   4.5116   20.059   3.6865   16.702   5.2785   23.256   5.1510   38.375   7.1441   46.725   5.5120 -8.350266 9.023256 
1 1 1    8   11   47 o   17.296   5.3925  -0.0406   3.6405   0.9132   4.7980  -1.3349   5.5890   17.597   7.5629   16.996   7.6888 0.6006527 10.78497 
1 1 1    8   11   48 o   16.640   5.5225  -3.1470   4.3052  -2.5345   5.0968  -4.6722   8.0433   15.242   7.0544   18.037   8.4987 -2.795104 11.04506 
1 1 1    8   11   49 o   22.563   6.7982   4.4174   5.4379   6.5372   7.7287   2.3392   7.6526   24.094   9.9312   21.032   9.2863 3.062401 13.59649 
1 1 1    8   11   50 o   35.258   7.5450   18.219   6.0848   25.212   8.8837   12.038   8.3515   41.934   10.585   28.582   10.755 13.35192 15.08994 
1 1 1    8   11   51 o   20.053   6.4920   0.9989   5.8763  -0.3822   8.6668   2.1740   7.9945   19.635   9.1302   20.471   9.2316 -0.8353996 12.98397 
1 1 1    8   12    0 o   59.208   4.0068   35.342   3.9027   37.269   8.2332   34.784   4.4322   59.813   7.0474   58.602   3.8147 0.000000 0.000000 
1 1 1    8   12    1 o  604.333   2.9965  3653.77   36.217  3668.64   51.435  3639.16   51.005  605.551   4.2470  603.114   4.2285 2.436707 5.993067 
1 1 1    8   12    2 o  192.989   1.4988  371.984   5.7726  379.862   8.4843  365.194   7.8768  194.888   2.1767  191.090   2.0610 3.798355 2.997633 
1 1 1    8   12    3 o  545.424   3.2244  2982.14   31.934  2963.06   59.158  2989.98   37.936  544.128   5.4361  546.720   3.4694 -2.592346 6.448871 
1 1 1    8   12    4 o  364.904   1.9866  1330.98   14.094  1335.49   22.801  1328.19   17.930  365.396   3.1200  364.413   2.4601 0.9823608 3.973216 
1 1 1    8   12    5 o  305.664   1.9542  934.221   10.349  935.065   20.693  933.940   11.951  305.740   3.3840  305.588   1.9554 0.1514893 3.908365 
1 1 1    8   12    6 o  333.249   2.1485  1106.90   12.937  1120.06   24.276  1101.67   15.289  334.609   3.6275  331.889   2.3033 2.719727 4.296967 
1 1 1    8   12    7 o  267.344   2.5897  712.381   10.627  719.147   25.143  710.910   11.726  268.079   4.6894  266.609   2.1991 1.470123 5.179451 
1 1 1    8   12    8 o  575.787   3.3211  3316.44   33.092  3320.03   66.280  3315.25   38.193  575.893   5.7545  575.681   3.3172 0.2116089 6.642187 
1 1 1    8   12    9 o  197.641   1.6142  394.951   5.4681  382.413   11.017  399.049   6.2987  195.528   2.8172  199.754   1.5766 -4.225571 3.228373 
1 1 1    8   12   10 o  135.702   1.4914  182.523   3.8171  189.111   6.6648  179.308   4.6565  137.504   2.4235  133.899   1.7388 3.605164 2.982739 
1 1 1    8   12   11 o  149.684   1.4641  225.946   4.0363  219.283   7.2518  228.936   4.8583  148.067   2.4488  151.300   1.6055 -3.232803 2.928211 
1 1 1    8   12   12 o  458.911   2.4361  2107.62   21.611  2103.80   35.426  2109.88   27.274  458.556   3.8628  459.265   2.9693 -0.7088013 4.872118 
1 1 1    8   12   13 o  160.113   1.5552  253.994   4.7481  264.316   8.1128  248.617   5.8557  162.560   2.4953  157.666   1.8570 4.893784 3.110472 
1 1 1    8   12   14 o  285.905   1.8412  819.066   10.346  809.947   16.165  825.392   13.464  284.547   2.8404  287.263   2.3435 -2.715637 3.682430 
1 1 1    8   12   15 o  377.267   2.4176  1425.98   17.477  1430.56   21.808  1417.76   29.218  378.147   2.8835  376.386   3.8814 1.760925 4.835280 
1 1 1    8   12   16 o  259.361   1.8250  672.738   9.4548  676.956   13.741  668.945   13.030  260.130   2.6411  258.591   2.5194 1.539032 3.650030 
1 1 1    8   12   17 o  301.421   1.8804  907.879   11.175  915.339   17.357  902.597   14.605  302.466   2.8693  300.376   2.4311 2.090302 3.760723 
1 1 1    8   12   18 o   19.852   5.3457   2.6949   2.8802   2.5100   3.6659   2.9931   4.6556   18.787   7.1102   20.918   7.9845 -2.131350 10.69145 
1 1 1    8   12   19 o  150.656   1.6167  223.920   4.6204  236.847   8.0105  217.476   5.6561  153.860   2.6032  147.451   1.9180 6.409393 3.233455 
1 1 1    8   12   20 o   27.808   4.9448   8.0434   2.7488   7.4490   3.7852   8.7067   3.9984   26.747   6.9964   28.870   6.9895 -2.123133 9.889532 
1 1 1    8   12   21 o   94.132   1.6078   88.784   3.0074   87.490   4.4991   89.829   4.0435   93.509   2.4057   94.756   2.1336 -1.247375 3.215546 
1 1 1    8   12   22 o  269.905   1.7428  728.826   9.3563  727.606   12.584  730.335   13.991  269.661   2.3333  270.148   2.5895 -0.4865417 3.485669 
1 1 1    8   12   23 o  161.303   1.4173  259.891   4.5646  267.116   6.6864  253.585   6.2467  163.397   2.0460  159.208   1.9618 4.189255 2.834609 
1 1 1    8   12   24 o  171.042   1.5235  293.376   5.1501  288.509   7.8799  297.004   6.8046  169.792   2.3205  172.292   1.9747 -2.499268 3.046978 
1 1 1    8   12   25 o  218.761   1.6839  479.507   7.1890  476.578   11.485  481.394   9.2182  218.190   2.6319  219.332   2.1014 -1.142212 3.367901 
1 1 1    8   12   26 o  105.743   1.7302  111.632   3.5839  113.360   5.6941  110.499   4.6120  106.409   2.6756  105.077   2.1946 1.331924 3.460486 
1 1 1    8   12   27 o   67.119   2.9098   44.467   3.4286   46.710   6.7957   43.701   3.9711   68.187   4.9831   66.051   3.0061 2.135414 5.819637 
1 1 1    8   12   28 o  162.415   1.4743  263.763   4.7785  267.746   7.0144  260.315   6.5275  163.553   2.1444  161.276   2.0237 2.277496 2.948508 
1 1 1    8   12   29 o   40.292   3.9317   15.367   3.0729   12.006   3.8423   21.333   5.1185   34.540   5.5621   46.043   5.5584 -11.50278 7.863346 
1 1 1    8   12   30 o   98.852   1.9537   97.809   3.8105   97.382   4.9906   98.405   5.9008   98.609   2.5305   99.096   2.9773 -0.4877701 3.907413 
1 1 1    8   12   31 o   67.103   2.5070   45.637   3.2854   42.883   5.1551   47.520   4.2633   65.355   3.9440   68.850   3.0961 -3.495422 5.014041 
1 1 1    8   12   32 o  113.282   1.8235  129.749   4.0683  121.050   6.2038  136.313   5.3888  109.899   2.8225  116.665   2.3095 -6.765923 3.646959 
1 1 1    8   12   33 o   55.235   3.0073   30.633   3.3131   27.597   4.5874   33.944   4.7901   52.369   4.3798   58.101   4.1222 -5.731266 6.014613 
1 1 1    8   12   34 o  101.283   1.8666  102.967   3.7617  101.373   5.5882  104.288   5.0867  100.552   2.7788  102.014   2.4931 -1.461876 3.733284 
1 1 1    8   12   35 o   71.047   2.3652   50.654   3.3563   54.366   4.8059   47.120   4.6892   73.593   3.2652   68.501   3.4228 5.092239 4.730414 
1 1 1    8   12   36 o   81.254   2.2687   66.599   3.6593   63.734   5.4523   68.948   4.9361   79.632   3.4234   82.876   2.9780 -3.244156 4.537457 
1 1 1    8   12   37 o   34.490   5.0586   10.187   3.3637   21.345   6.1486   5.4220   4.0183   45.703   6.7267   23.278   7.5570 22.42546 10.11719 
1 1 1    8   12   38 o   81.591   2.2356   66.847   3.6451   70.786   5.2420   63.160   5.0720   83.921   3.1232   79.261   3.1996 4.659470 4.471213 
1 1 1    8   12   39 o   46.642   3.6763   22.298   3.3990   24.009   4.6346   20.307   4.9999   48.656   4.7626   44.628   5.6016 4.027588 7.352607 
1 1 1    8   12   40 o   59.228   2.8184   35.508   3.3368   37.125   4.8000   33.996   4.6418   60.536   3.9646   57.920   4.0070 2.615353 5.636878 
1 1 1    8   12   41 o   62.951   3.1953   39.835   3.7826   42.062   6.6604   38.775   4.5956   64.037   5.2005   61.865   3.7142 2.172070 6.390656 
1 1 1    8   12   42 o   83.515   2.1772   70.347   3.6240   72.109   5.3793   68.883   4.9039   84.440   3.1853   82.590   2.9688 1.849747 4.354300 
1 1 1    8   12   43 o   49.225   3.4866   25.318   3.3614   23.498   5.1959   26.627   4.4082   47.503   5.4690   50.947   4.3263 -3.443451 6.973289 
1 1 1    8   12   44 f   63.393   2.8192   41.432   3.5356   39.700   5.3412   42.782   4.7170   62.077   4.3021   64.710   3.6447 -2.632496 5.638442 
1 1 1    8   12   45 o   44.930   3.9903   21.249   3.5776   23.292   5.2334   19.457   4.9018   46.981   5.5697   42.879   5.7157 4.101433 7.980659 
1 1 1    8   12   46 o   23.850   6.0573   6.3149   3.8198   2.9974   6.3707   8.1770   4.7729   21.345   8.9222   26.355   8.1949 -5.009214 12.11455 
1 1 1    8   12   47 o   56.853   4.3354   33.424   4.6066   30.217   5.5036   40.926   8.4191   53.245   5.1682   60.462   6.9623 -7.217041 8.670859 
1 1 1    8   12   48 o   26.064   8.5630   8.4967   5.1590   8.4967   5.1590  ?   ?    26.064   8.5630  ?   ?       ?      ? 
1 1 1    8   12   49 o   20.326   6.4671   1.0563   5.5132   0.7607   7.6371   1.3781   7.9672   20.007   9.0228   20.644   9.2674 -0.6370640 12.93429 
1 1 1    8   12   50 o   27.516   6.8102   7.7510   5.5839  -2.2784   7.5211   20.069   8.3352   18.107   8.4526   36.926   10.680 -18.81910 13.62043 
1 1 1    8   12   51 o   26.021   7.2345   9.6346   5.8341   3.7431   7.8292   16.991   8.7486   20.839   9.2749   31.204   11.105 -10.36433 14.46907 
1 1 1    8   13    0 o  312.096   2.4219  973.622   15.102  951.832   20.876  997.541   21.872  308.437   3.3851  315.755   3.4644 0.000000 0.000000 
1 1 1    8   13    1 o  969.433   4.7128  9409.33   91.372  9360.96  128.600  9458.64  129.848  966.920   6.6500  971.946   6.6798 -5.026123 9.425577 
1 1 1    8   13    2 o  523.673   2.8484  2744.90   29.518  2734.55   45.099  2752.67   39.042  522.791   4.3133  524.555   3.7214 -1.764404 5.696795 
1 1 1    8   13    3 o  501.455   2.5284  2515.34   25.357  2531.24   36.077  2499.82   35.647  503.021   3.5860  499.890   3.5655 3.130646 5.056877 
1 1 1    8   13    4 f  124.736   1.3047  155.965   3.2044  153.526   4.9698  157.700   4.1922  123.898   2.0056  125.574   1.6692 -1.675560 2.609355 
1 1 1    8   13    5 f  340.120   1.9864  1157.36   13.450  1154.31   19.987  1159.88   18.184  339.706   2.9418  340.533   2.6699 -0.8275146 3.972718 
1 1 1    8   13    6 o  383.733   2.3899  1477.55   16.704  1462.12   30.750  1484.01   19.896  382.278   4.0219  385.188   2.5826 -2.909729 4.779760 
1 1 1    8   13    7 o  347.769   2.9395  1218.65   14.036  1198.41   37.833  1221.89   15.115  346.011   5.4670  349.528   2.1621 -3.517365 5.879055 
1 1 1    8   13    8 o  362.849   2.2486  1315.05   14.041  1320.93   28.382  1313.15   16.157  363.354   3.9056  362.344   2.2295 1.010040 4.497120 
1 1 1    8   13    9 o  332.043   2.2477  1095.95   14.022  1123.06   24.607  1082.91   17.063  335.047   3.6722  329.040   2.5929 6.007019 4.495370 
1 1 1    8   13   10 o  126.841   1.6677  164.669   3.5345  154.095   7.3213  167.883   4.0360  124.117   2.9493  129.564   1.5575 -5.447189 3.335335 
1 1 1    8   13   11 o  584.951   3.0235  3434.54   34.305  3379.39   55.556  3468.52   43.612  581.099   4.7802  588.804   3.7035 -7.704895 6.046998 
1 1 1    8   13   12 o  252.837   1.8851  638.489   9.5247  616.165   13.149  663.131   13.815  248.195   2.6490  257.479   2.6828 -9.284592 3.770205 
1 1 1    8   13   13 f  364.513   1.9411  1328.86   14.143  1336.18   20.391  1322.08   19.632  365.478   2.7896  363.548   2.7000 1.929138 3.882283 
1 1 1    8   13   14 o  361.779   2.0947  1306.94   15.007  1292.09   19.824  1326.88   22.968  359.387   2.7581  364.171   3.1534 -4.784058 4.189388 
1 1 1    8   13   15 o  181.689   1.6638  330.347   5.9479  329.491   9.2782  330.944   7.7498  181.484   2.5562  181.895   2.1303 -0.4101257 3.327506 
1 1 1    8   13   16 o  252.522   1.7446  635.252   8.5859  649.657   13.863  626.287   10.936  254.824   2.7200  250.220   2.1853 4.604675 3.489128 
1 1 1    8   13   17 o  175.913   1.6762  308.512   5.5236  312.583   9.7230  306.572   6.7119  176.755   2.7504  175.071   1.9169 1.684891 3.352500 
1 1 1    8   13   18 o  168.313   1.7248  281.457   5.6217  291.125   9.2542  275.803   7.0772  170.579   2.7126  166.046   2.1311 4.532608 3.449582 
1 1 1    8   13   19 o  181.328   1.6857  329.156   6.0883  331.270   8.2589  326.639   9.0104  181.970   2.2693  180.686   2.4934 1.284073 3.371454 
1 1 1    8   13   20 o  125.145   1.6931  157.045   4.1032  158.096   5.1992  155.309   6.6812  125.710   2.0679  124.579   2.6815 1.130905 3.386268 
1 1 1    8   13   21 o  201.338   1.4514  405.174   5.8336  411.565   8.5405  399.584   7.9873  202.822   2.1054  199.853   1.9983 2.969315 2.902744 
1 1 1    8   13   22 o  119.966   1.4706  143.963   3.5203  144.378   5.1602  143.601   4.8146  120.126   2.1478  119.807   2.0093 0.3197403 2.941177 
1 1 1    8   13   23 o   53.001   2.4211   28.535   2.5248   25.326   3.7940   31.086   3.3825   50.279   3.7729   55.723   3.0351 -5.443302 4.842225 
1 1 1    8   13   24 o   92.323   1.7628   85.206   3.2529   89.012   4.6971   81.697   4.5093   94.303   2.4904   90.344   2.4956 3.958221 3.525649 
1 1 1    8   13   25 o  141.622   1.4549  200.958   4.1129  195.998   5.9619  205.463   5.6814  139.949   2.1300  143.295   1.9824 -3.346191 2.909803 
1 1 1    8   13   26 o   30.711   4.2904   9.8029   2.5399   10.419   3.6726   9.2382   3.5164   31.665   6.0164   29.757   6.1183 1.908609 8.580834 
1 1 1    8   13   27 o  104.454   1.8754  108.992   3.8512  107.826   4.9935  110.703   6.0503  103.780   2.4058  105.129   2.8776 -1.349907 3.750776 
1 1 1    8   13   28 o  105.676   2.2969  112.220   4.4765  111.112   8.0624  112.714   5.3824  105.255   3.8300  106.098   2.5365 -0.8435898 4.593748 
1 1 1    8   13   29 o  114.231   1.8839  129.447   4.1968  125.333   5.3311  136.152   6.8059  111.884   2.3824  116.577   2.9191 -4.693443 3.767868 
1 1 1    8   13   30 o   27.010   5.2400   7.5719   2.8938   8.0965   4.4149   7.1768   3.8317   27.823   7.6847   26.196   7.1258 1.626879 10.48008 
1 1 1    8   13   31 o   32.755   4.8683   11.357   3.0818   12.477   3.9905   9.7008   4.8510   35.174   5.6726   30.336   7.9134 4.837736 9.736547 
1 1 1    8   13   32 o   50.356   2.9940   25.170   2.9899   30.283   4.4963   21.117   4.0033   54.891   4.0956   45.821   4.3684 9.069702 5.988060 
1 1 1    8   13   33 o   79.557   2.1347   62.963   3.3801   68.942   5.0955   58.265   4.5171   82.897   3.0734   76.217   2.9633 6.680122 4.269302 
1 1 1    8   13   34 o   53.294   2.9606   28.651   3.1455   26.559   4.5079   30.636   4.3911   51.378   4.3870   55.210   3.9767 -3.832382 5.921158 
1 1 1    8   13   35 o   70.692   2.5162   50.114   3.4997   50.944   5.4843   49.543   4.5455   71.152   3.8539   70.232   3.2361 0.9205856 5.032378 
1 1 1    8   13   36 o   92.998   2.0283   87.137   3.7568   81.707   5.4531   92.044   5.1832   90.210   3.0224   95.785   2.7056 -5.574715 4.056535 
1 1 1    8   13   37 o   57.047   3.0755   32.877   3.5055   33.687   4.8905   32.022   5.0274   57.785   4.2316   56.310   4.4641 1.474693 6.150984 
1 1 1    8   13   38 o   20.664   5.8114   2.2353   3.6195   3.9896   5.4066   0.8106   4.8724   22.722   8.6245   18.606   7.7916 4.116514 11.62289 
1 1 1    8   13   39 o   41.235   4.1148   17.354   3.3890   16.310   4.6646   18.521   4.9323   39.921   5.8422   42.549   5.7960 -2.627529 8.229550 
1 1 1    8   13   40 o   40.071   4.8756   16.892   3.7897   14.073   5.1854   20.125   5.5524   36.045   7.4466   44.097   6.2956 -8.052574 9.751250 
1 1 1    8   13   41 f   50.688   3.3820   25.841   3.3941   29.589   5.2768   23.196   4.4327   53.737   4.9098   47.638   4.6525 6.099766 6.764073 
1 1 1    8   13   42 o   36.884   4.3958   14.962   3.0471   10.012   4.3708   19.642   4.2503   30.086   7.3228   43.681   4.8651 -13.59569 8.791601 
1 1 1    8   13   43 o   23.626   5.6134   5.5904   3.1448   7.8143   4.8436   3.9697   4.1349   26.544   8.2557   20.708   7.6083 5.836473 11.22685 
1 1 1    8   13   44 o   50.950   3.8086   26.628   3.8423   31.216   5.9612   23.368   5.0255   54.602   5.4588   47.299   5.3125 7.303261 7.617166 
1 1 1    8   13   45 o   18.262   5.3524   1.6802   3.2261   0.6230   4.5911   2.7116   4.5344   17.239   7.4032   19.285   7.7321 -2.046597 10.70480 
1 1 1    8   13   46 o   22.369   5.9536   4.1453   3.8352   0.5333   5.1363   8.6968   5.7658   17.778   7.7352   26.960   9.0526 -9.181318 11.90721 
1 1 1    8   13   47 o   58.032   4.2656   35.615   4.6128   33.448   5.5341   40.548   8.3494   56.075   4.9346   59.989   6.9592 -3.913746 8.531129 
1 1 1    8   13   48 o   22.239   6.5925   3.8405   4.6889   1.9014   5.7232   7.7993   8.1775   19.085   8.2321   25.393   10.299 -6.308895 13.18504 
1 1 1    8   13   49 o   24.809   10.025   7.5495   7.7063   7.5495   7.7063  ?   ?    24.809   10.025  ?   ?       ?      ? 
1 1 1    8   13   50 o   24.046   7.1279   6.2687   5.8709   2.9291   8.1227   9.9216   8.4951   21.472   9.5128   26.620   10.618 -5.147669 14.25588 
1 1 1    8   14    0 o   89.831   2.0866   80.116   3.7108   74.571   4.8923   87.628   5.6941   86.208   2.8443   93.453   3.0537 0.000000 0.000000 
1 1 1    8   14    1 o  464.408   2.3634  2157.40   21.951  2144.98   30.889  2170.06   31.201  463.059   3.3353  465.758   3.3495 -2.698914 4.726878 
1 1 1    8   14    2 o  872.148   4.6061  7582.61   79.038  7802.60  124.223  7432.97  102.451  882.632   7.0371  861.665   5.9450 20.96704 9.212108 
1 1 1    8   14    3 o  353.729   1.8845  1251.46   13.332  1244.75   18.752  1258.33   18.958  352.770   2.6578  354.689   2.6725 -1.919159 3.769076 
1 1 1    8   14    4 o  749.166   3.9588  5631.76   58.970  5484.44   87.644  5753.61   79.710  740.147   5.9207  758.185   5.2566 -18.03729 7.917538 
1 1 1    8   14    5 o  360.168   2.0891  1298.68   14.984  1285.45   22.184  1309.77   20.319  358.475   3.0942  361.861   2.8076 -3.385925 4.178125 
1 1 1    8   14    6 o  326.555   2.0729  1056.32   11.572  1086.67   23.762  1046.89   13.250  329.575   3.6049  323.534   2.0476 6.040894 4.145850 
1 1 1    8   14    7 o  438.534   3.5243  1939.10   21.393  1904.81   57.089  1944.70   23.074  436.131   6.5449  440.938   2.6165 -4.806671 7.048545 
1 1 1    8   14    8 o   56.607   2.5401   33.865   2.2285   29.229   4.9982   35.015   2.4897   54.045   4.6241   59.169   2.1039 -5.124542 5.080206 
1 1 1    8   14    9 o  377.624   2.3759  1426.40   16.157  1426.86   30.400  1426.22   19.074  377.635   4.0251  377.612   2.5256 0.2252197E-01 4.751867 
1 1 1    8   14   10 o  287.936   1.9250  835.139   9.5328  817.806   19.164  840.838   10.989  285.917   3.3513  289.954   1.8949 -4.036713 3.849917 
1 1 1    8   14   11 o  403.195   2.4477  1631.14   17.072  1616.94   34.130  1635.87   19.716  401.976   4.2453  404.414   2.4376 -2.437683 4.895309 
1 1 1    8   14   12 o  229.564   1.6130  530.139   7.1420  515.528   11.692  538.835   9.0204  227.020   2.5752  232.109   1.9431 -5.089386 3.226037 
1 1 1    8   14   13 o  281.278   1.7403  786.864   9.1967  804.656   16.132  778.297   11.194  283.605   2.8440  278.951   2.0065 4.654663 3.480576 
1 1 1    8   14   14 o  184.189   1.3199  340.099   4.8388  330.790   7.1494  347.968   6.5729  181.856   1.9657  186.522   1.7620 -4.666397 2.639791 
1 1 1    8   14   15 o  100.984   1.4891  102.118   3.0040   98.718   4.3045  105.347   4.1944   99.342   2.1665  102.625   2.0435 -3.283157 2.978208 
1 1 1    8   14   16 f  140.736   1.4395  197.930   3.9951  199.263   6.1994  196.982   5.2248  141.138   2.1962  140.334   1.8616 0.8036804 2.879011 
1 1 1    8   14   17 o  121.495   1.9906  150.074   4.0651  143.305   8.3938  152.148   4.6463  119.658   3.5074  123.333   1.8837 -3.674522 3.981202 
1 1 1    8   14   18 o   23.534   4.7545   5.7128   2.3131   5.3304   3.7513   5.9474   2.9381   23.171   7.2772   23.896   6.1206 -0.7247982 9.508965 
1 1 1    8   14   19 o  203.705   1.6212  415.133   6.6037  416.472   9.4420  413.852   9.2393  204.026   2.3139  203.385   2.2714 0.6408691 3.242441 
1 1 1    8   14   20 o  187.450   1.5320  351.790   5.6340  350.301   8.8667  352.799   7.2964  187.108   2.3694  187.792   1.9427 -0.6842499 3.064002 
1 1 1    8   14   21 o  163.398   1.6474  267.091   5.3667  266.435   7.3010  267.861   7.9155  163.183   2.2371  163.612   2.4190 -0.4282990 3.294837 
1 1 1    8   14   22 o  132.965   1.6873  177.018   4.2319  176.620   7.3203  177.218   5.1863  132.838   2.7553  133.093   1.9484 -0.2547760 3.374634 
1 1 1    8   14   23 o   34.504   3.5382   11.814   2.4278   13.538   3.6593   10.458   3.2447   36.728   4.9816   32.280   5.0258 4.447899 7.076405 
1 1 1    8   14   24 o  176.598   1.4260  312.225   5.0308  308.495   7.2684  315.655   6.9703  175.582   2.0698  177.613   1.9622 -2.031830 2.852083 
1 1 1    8   14   25 o   29.320   4.1631   8.6711   2.3262   10.845   3.6879   7.2350   2.9978   32.333   5.9238   26.307   5.8509 6.026127 8.326102 
1 1 1    8   14   26 o   84.549   1.8758   71.784   3.1127   70.503   4.8752   72.666   4.0443   83.899   2.9054   85.199   2.3734 -1.299652 3.751584 
1 1 1    8   14   27 o   24.129   4.8536   5.7775   2.7959   9.7372   3.7909   1.0542   4.1403   30.506   6.4159   17.752   7.2847 12.75462 9.707287 
1 1 1    8   14   28 o   34.688   3.6996   12.018   2.5534   12.880   3.8553   11.344   3.4079   35.783   5.3870   33.593   5.0723 2.189983 7.399184 
1 1 1    8   14   29 o   22.499   6.1579   3.5247   3.5930   2.0054   7.2941   4.0114   4.1287   23.554   9.6680   21.443   7.6293 2.111383 12.31573 
1 1 1    8   14   30 o  123.685   1.6091  153.224   3.9715  152.551   5.8072  153.816   5.4434  123.424   2.3526  123.946   2.1959 -0.5219879 3.218135 
1 1 1    8   14   31 o   49.361   3.0358   23.595   2.9309   28.927   4.7997   20.425   3.7010   53.635   4.4744   45.088   4.1042 8.546715 6.071653 
1 1 1    8   14   32 o  110.102   1.7486  121.473   3.8400  121.307   5.6409  121.615   5.2423  110.024   2.5635  110.179   2.3790 -0.1557541 3.497278 
1 1 1    8   14   33 o   74.570   2.2936   55.946   3.3934   54.670   5.1007   56.960   4.5451   73.787   3.4564   75.353   3.0159 -1.566048 4.587165 
1 1 1    8   14   34 f   37.687   4.2851   14.935   3.0732   11.809   4.4902   17.690   4.2150   33.492   6.9374   41.882   5.0320 -8.390270 8.570202 
1 1 1    8   14   35 o  167.531   1.7128  282.537   5.6504  274.578   8.7300  288.275   7.4123  165.452   2.6382  169.610   2.1851 -4.157425 3.425642 
1 1 1    8   14   36 o   85.430   2.1688   73.137   3.7001   76.284   5.4180   70.387   5.0651   87.143   3.1087   83.717   3.0252 3.425606 4.337698 
1 1 1    8   14   37 o   53.994   3.4390   29.115   3.6801   26.762   4.8256   32.385   5.6892   51.444   4.6901   56.543   5.0308 -5.099209 6.877962 
1 1 1    8   14   38 o   87.520   2.0840   76.795   3.6412   80.089   5.3489   73.950   4.9709   89.257   2.9963   85.783   2.8973 3.474541 4.168032 
1 1 1    8   14   39 o  147.707   1.9204  219.323   5.6562  220.553   8.3388  218.275   7.6978  148.059   2.8160  147.355   2.6120 0.7040405 3.840895 
1 1 1    8   14   40 o   24.508   5.4883   6.3075   3.0211   5.8249   4.3095   6.7738   4.2363   23.805   7.8263   25.212   7.6966 -1.407547 10.97670 
1 1 1    8   14   41 o   49.205   3.7767   24.887   3.7113   23.761   5.0846   26.171   5.4296   48.030   5.2931   50.380   5.3886 -2.349712 7.553440 
1 1 1    8   14   42 o   51.410   3.3259   27.018   3.3937   29.002   5.1919   25.538   4.4843   52.979   4.9000   49.841   4.4987 3.138874 6.651884 
1 1 1    8   14   43 o   46.750   3.5956   22.820   3.3216   22.095   5.0523   23.373   4.4082   45.940   5.4988   47.559   4.6344 -1.619183 7.191238 
1 1 1    8   14   44 o   16.332   5.0884  -0.9480   3.2996   1.0213   4.7055  -2.8532   4.6283   17.957   7.5945   14.707   6.7743 3.249953 10.17680 
1 1 1    8   14   45 o   54.354   3.6677   31.339   3.9663   32.993   5.4466   29.471   5.7874   56.067   4.8572   52.642   5.4969 3.424690 7.335419 
1 1 1    8   14   46 o   13.433   4.5690  -7.0952   3.7048  -3.3059   5.0077 -11.6767   5.5064   14.827   6.9121   12.038   5.9772 2.788763 9.138083 
1 1 1    8   14   47 o   48.857   6.4555   29.597   6.0916   29.827   9.3620   29.429   8.0220   47.776   10.108   49.938   8.0320 -2.162590 12.91099 
1 1 1    8   14   48 o   20.933   6.3820   1.3339   4.7942  -2.4448   5.9876   8.0835   8.0024   16.400   7.6115   25.465   10.246 -9.065578 12.76391 
1 1 1    8   14   49 o   20.860   6.1664   2.2958   4.9162  -6.4509   7.7660   8.1449   6.3507   16.626   7.9941   25.093   9.3910 -8.466555 12.33273 
1 1 1    8   14   50 o   28.277   7.0868   10.570   5.7434   19.280   8.2147   2.2405   8.0332   35.763   10.678   20.792   9.3203 14.97128 14.17353 
1 1 1    8   15    0 o   23.859   6.6875   7.4245   3.0882   5.5501   3.9310   10.447   4.9913   19.432   9.1025   28.286   9.7997 0.000000 0.000000 
1 1 1    8   15    1 o  206.693   1.3630  426.931   5.6316  437.883   8.1226  416.795   7.8147  209.243   1.9410  204.143   1.9140 5.100266 2.725951 
1 1 1    8   15    2 o  157.949   1.5352  248.660   4.8388  262.123   7.1402  237.225   6.5803  161.889   2.2053  154.010   2.1363 7.879715 3.070372 
1 1 1    8   15    3 o  130.749   1.2855  170.387   3.3543  179.686   4.9466  162.472   4.5639  134.039   1.8452  127.458   1.7904 6.581726 2.571045 
1 1 1    8   15    4 o  263.209   1.9338  690.787   9.7432  700.432   16.406  685.532   12.110  264.615   3.1000  261.803   2.3128 2.811005 3.867672 
1 1 1    8   15    5 o  138.351   1.4745  190.772   4.0670  183.623   5.4973  199.415   6.0448  135.498   2.0286  141.204   2.1404 -5.705185 2.948994 
1 1 1    8   15    6 o  264.267   1.5378  699.100   7.6939  696.554   13.205  700.408   9.4667  263.896   2.5020  264.638   1.7886 -0.7424011 3.075535 
1 1 1    8   15    7 o  315.484   2.8073  983.287   11.693  1012.61   33.386  979.186   12.484  318.069   5.2482  312.899   1.9949 5.170197 5.614571 
1 1 1    8   15    8 o  139.708   1.6321  194.528   3.5496  196.324   8.2469  194.119   3.9326  140.095   2.9433  139.322   1.4113 0.7729645 3.264191 
1 1 1    8   15    9 o  151.095   1.6163  228.155   4.0868  228.675   8.5978  228.003   4.6451  151.198   2.8432  150.991   1.5382 0.2066650 3.232641 
1 1 1    8   15   10 o  370.998   2.3494  1378.03   15.569  1374.71   29.664  1379.29   18.290  370.653   4.0017  371.343   2.4627 -0.6905518 4.698738 
1 1 1    8   15   11 o  154.198   1.6586  237.235   4.2860  238.921   9.0089  236.742   4.8728  154.540   2.9147  153.855   1.5836 0.6851807 3.317115 
1 1 1    8   15   12 o   94.757   2.0281   88.534   2.5755   91.584   7.2343   88.091   2.7561   95.663   3.7812   93.852   1.4683 1.811180 4.056250 
1 1 1    8   15   13 o  263.610   1.7301  697.939   8.8173  684.133   14.382  706.254   11.161  261.501   2.7499  265.720   2.1001 -4.218933 3.460127 
1 1 1    8   15   14 o   94.042   1.8200   89.568   2.7313   86.669   6.0774   90.302   3.0574   93.065   3.2651   95.020   1.6088 -1.954926 3.639971 
1 1 1    8   15   15 o  157.064   1.3355  248.921   4.0705  237.493   6.5297  256.185   5.2058  154.085   2.1189  160.044   1.6264 -5.958710 2.671077 
1 1 1    8   15   16 o  196.617   1.3933  386.765   5.4779  380.376   7.7787  393.051   7.7156  195.005   1.9945  198.229   1.9461 -3.223709 2.786645 
1 1 1    8   15   17 o  229.657   1.6112  530.036   7.3246  509.643   11.066  545.938   9.7714  225.701   2.4515  233.614   2.0914 -7.913193 3.222337 
1 1 1    8   15   18 o   88.212   1.6071   78.630   2.7802   73.553   4.3033   82.267   3.6424   85.739   2.5095   90.685   2.0083 -4.946060 3.214172 
1 1 1    8   15   19 o  153.893   1.8799  238.169   5.3770  233.838   9.5302  240.191   6.5127  152.840   3.1177  154.945   2.1016 -2.104965 3.759877 
1 1 1    8   15   20 o  296.722   1.9092  882.292   11.087  875.522   17.559  886.782   14.298  295.749   2.9685  297.695   2.4015 -1.945374 3.818311 
1 1 1    8   15   21 o  173.475   1.3867  300.451   4.7946  308.211   7.1197  294.013   6.4857  175.517   2.0282  171.432   1.8916 4.085083 2.773408 
1 1 1    8   15   22 o  109.301   1.8549  119.002   4.0321  114.458   5.3819  124.815   6.0877  106.939   2.5163  111.664   2.7259 -4.725342 3.709793 
1 1 1    8   15   23 o  186.504   1.4301  348.225   5.3288  344.109   7.6918  352.025   7.3893  185.440   2.0739  187.567   1.9698 -2.126907 2.860273 
1 1 1    8   15   24 o   81.401   2.0950   66.592   3.2911   67.280   4.1536   65.433   5.3946   81.982   2.5333   80.819   3.3374 1.163017 4.189964 
1 1 1    8   15   25 o  187.460   1.4598  351.668   5.4693  351.986   7.8843  351.374   7.5935  187.539   2.1020  187.381   2.0262 0.1578522 2.919604 
1 1 1    8   15   26 o  197.534   1.6545  390.384   6.5161  393.598   9.6208  387.660   8.8568  198.276   2.4261  196.791   2.2503 1.485214 3.309073 
1 1 1    8   15   27 o   77.423   1.9583   60.075   3.0282   59.217   4.3815   60.859   4.1900   76.890   2.8492   77.956   2.6874 -1.065948 3.916633 
1 1 1    8   15   28 o  107.683   1.9371  116.141   4.1714  113.481   5.8759  118.842   5.9228  106.439   2.7602  108.927   2.7187 -2.487701 3.874286 
1 1 1    8   15   29 o  116.162   1.8771  135.660   4.3005  138.251   5.6618  132.126   6.6117  117.496   2.4094  114.828   2.8790 2.667458 3.754127 
1 1 1    8   15   30 o   39.995   4.7931   18.890   3.2829   10.951   5.6529   22.931   4.0327   32.215   8.6070   47.774   4.2206 -15.55931 9.586132 
1 1 1    8   15   31 o  102.727   2.0395  106.984   4.0013  101.671   6.6566  109.990   5.0068  100.667   3.3062  104.786   2.3890 -4.119354 4.079053 
1 1 1    8   15   32 o   89.027   2.2538   79.418   3.9624   78.818   5.1980   80.250   6.1221   88.649   2.9318   89.404   3.4238 -0.7546539 4.507547 
1 1 1    8   15   33 o   90.828   1.9299   82.553   3.5004   85.152   5.1222   80.276   4.7947   92.163   2.7789   89.493   2.6788 2.669594 3.859808 
1 1 1    8   15   34 o   22.688   5.4391   4.8891   2.9734   3.7051   4.3022   5.9718   4.1140   21.134   7.7610   24.241   7.6225 -3.107119 10.87822 
1 1 1    8   15   35 o   97.261   1.9393   94.987   3.7524   94.097   5.5877   95.719   5.0643   96.829   2.8853   97.693   2.5919 -0.8647995 3.878585 
1 1 1    8   15   36 o   30.634   5.2104   9.9902   3.2173   13.174   4.6119   6.9720   4.4904   35.347   6.7650   25.920   7.9263 9.427366 10.42071 
1 1 1    8   15   37 o   58.506   2.8029   34.465   3.2680   35.118   4.8498   33.922   4.4228   58.994   4.1104   58.018   3.8116 0.9766808 5.605703 
1 1 1    8   15   38 o   42.339   3.5765   18.194   2.9885   14.484   4.1046   22.379   4.3596   37.698   5.4440   46.980   4.6398 -9.282269 7.152997 
1 1 1    8   15   39 o   15.476   5.0213  -3.3653   3.5788  -6.3666   5.7080  -1.4214   4.5938   14.969   7.0929   15.983   7.1094 -1.014515 10.04255 
1 1 1    8   15   40 o   61.793   2.6438   38.709   3.2642   38.527   4.7137   38.876   4.5248   61.635   3.8239   61.951   3.6519 -0.3161659 5.287597 
1 1 1    8   15   41 o   20.809   5.1059   2.1532   3.0974   8.4751   4.6400  -2.9280   4.1599   27.731   7.9518   13.888   6.4068 13.84254 10.21170 
1 1 1    8   15   42 o   23.779   5.4660   5.5761   3.1124   8.9174   4.6596   2.8842   4.1823   28.203   7.9308   19.354   7.5240 8.849478 10.93199 
1 1 1    8   15   43 o   32.487   5.0204   11.711   3.1739   13.581   4.6653   10.099   4.3306   35.022   6.9063   29.951   7.2883 5.071012 10.04073 
1 1 1    8   15   44 o   20.454   5.4879   3.1433   3.3381   6.3323   4.5976  -0.4119   4.8544   24.055   8.0836   16.853   7.4243 7.202696 10.97570 
1 1 1    8   15   45 o   18.372   5.5322   1.3420   3.5452   1.6200   4.6665   0.9625   5.4519   18.146   7.6132   18.598   8.0285 -0.4521675 11.06430 
1 1 1    8   15   46 o   49.102   4.1952   26.410   4.0722   28.676   5.5473   23.763   5.9967   51.765   5.3582   46.439   6.4566 5.325798 8.390322 
1 1 1    8   15   47 o   22.231   6.5256   3.9961   4.6829   1.9924   5.9911   7.1427   7.5077   19.561   8.4300   24.901   9.9635 -5.339254 13.05128 
1 1 1    8   15   48 o   29.664   7.9668   12.694   6.4106   16.429   10.209   10.262   8.2371   32.057   11.925   27.271   10.568 4.785656 15.93353 
1 1 1    8   15   49 o   46.558   6.7308   29.077   6.2455   17.521   8.5168   42.521   9.1859   33.912   11.001   59.204   7.7579 -25.29187 13.46152 
1 1 1    8   15   50 o   25.342   10.199   9.5409   7.9327   9.5409   7.9327  ?   ?    25.342   10.199  ?   ?       ?      ? 
1 1 1    8   16    0 o  255.031   2.1488  650.522   10.949  644.287   15.161  657.317   15.828  253.757   2.9883  256.306   3.0886 0.000000 0.000000 
1 1 1    8   16    1 o  138.324   1.2783  191.369   3.5361  189.167   5.0082  193.559   4.9935  137.530   1.8208  139.118   1.7947 -1.587708 2.556596 
1 1 1    8   16    2 o  225.908   1.5597  512.043   6.9690  499.103   10.606  521.875   9.2448  223.385   2.3740  228.430   2.0235 -5.044968 3.119354 
1 1 1    8   16    3 o  123.134   1.3292  151.348   3.2702  158.409   4.7557  145.014   4.5041  125.853   1.8894  120.415   1.8703 5.438286 2.658489 
1 1 1    8   16    4 o  364.540   2.1207  1325.33   15.193  1308.43   19.671  1350.33   23.916  361.677   2.7195  367.402   3.2548 -5.725525 4.241340 
1 1 1    8   16    5 o  557.093   2.8788  3104.90   31.127  3106.84   50.546  3103.71   39.506  557.195   4.5358  556.990   3.5464 0.2048950 5.757637 
1 1 1    8   16    6 o  313.687   2.0563  983.779   11.723  985.493   21.729  983.075   13.924  313.860   3.4616  313.513   2.2206 0.3467102 4.112647 
1 1 1    8   16    7 o  413.935   2.5032  1715.38   17.865  1711.90   35.954  1716.52   20.586  413.609   4.3464  414.262   2.4846 -0.6530457 5.006472 
1 1 1    8   16    8 o  510.112   3.0445  2627.80   28.300  2546.11   51.774  2662.61   33.796  504.328   5.1329  515.896   3.2755 -11.56787 6.088994 
1 1 1    8   16    9 o   88.607   1.9798   80.253   2.6371   75.954   6.3025   81.166   2.9035   87.127   3.6169   90.087   1.6115 -2.960373 3.959631 
1 1 1    8   16   10 o  314.649   2.0787  992.396   11.631  986.258   22.299  994.690   13.632  313.948   3.5514  315.350   2.1614 -1.402161 4.157384 
1 1 1    8   16   11 o  145.466   1.9212  211.241   5.4876  214.046   8.6506  209.352   7.0988  146.267   2.9571  144.665   2.4535 1.601883 3.842452 
1 1 1    8   16   12 o  105.675   2.1512  110.946   4.4706  115.951   7.0610  107.597   5.7757  107.645   3.2798  103.704   2.7847 3.940811 4.302492 
1 1 1    8   16   13 o  169.920   2.4251  289.591   7.9470  286.492   13.071  291.407   10.009  169.180   3.8631  170.660   2.9326 -1.479523 4.850113 
1 1 1    8   16   14 o  136.649   2.0919  185.616   5.5687  192.149   9.0268  181.602   7.0755  138.569   3.2572  134.729   2.6258 3.839859 4.183805 
1 1 1    8   16   15 o  240.746   1.8975  579.929   9.1353  576.038   12.992  583.734   12.847  239.946   2.7074  241.546   2.6594 -1.599731 3.795021 
1 1 1    8   16   16 o  289.573   1.7155  843.815   9.5779  820.159   15.691  857.864   12.092  286.301   2.7402  292.845   2.0646 -6.543884 3.430970 
1 1 1    8   16   17 o   44.552   2.3469   19.568   2.0565   21.473   3.2739   18.326   2.6431   46.313   3.5346   42.791   3.0883 3.521641 4.693737 
1 1 1    8   16   18 o  327.412   1.8212  1072.71   11.925  1073.77   16.992  1071.67   16.739  327.571   2.5936  327.253   2.5574 0.3178711 3.642452 
1 1 1    8   16   19 o   85.963   1.5232   74.048   2.5820   73.246   3.9895   74.626   3.3870   85.559   2.3315   86.368   1.9608 -0.8097687 3.046359 
1 1 1    8   16   20 o  249.650   1.7321  623.794   8.4315  623.166   13.520  624.194   10.786  249.528   2.7091  249.772   2.1592 -0.2438354 3.464262 
1 1 1    8   16   21 o  114.263   1.4129  130.767   3.2080  129.383   4.8051  131.880   4.3089  113.714   2.1128  114.813   1.8765 -1.099121 2.825808 
1 1 1    8   16   22 o  188.909   1.6186  357.822   5.9912  360.558   7.7479  353.754   9.4486  189.824   2.0408  187.994   2.5130 1.830215 3.237287 
1 1 1    8   16   23 o   48.606   2.9984   23.102   2.8456   21.170   3.5922   26.357   4.6625   45.956   3.9082   51.255   4.5483 -5.299217 5.996777 
1 1 1    8   16   24 o  112.912   1.5767  127.962   3.4771  125.885   5.5272  129.322   4.4731  112.141   2.4644  113.683   1.9674 -1.541573 3.153389 
1 1 1    8   16   25 o  112.834   1.5951  127.413   3.5981  132.554   5.1290  122.432   5.0490  115.076   2.2285  110.593   2.2827 4.483604 3.190148 
1 1 1    8   16   26 o   88.015   1.7009   77.435   2.9814   78.836   4.4436   76.288   4.0207   88.734   2.5039   87.296   2.3029 1.437317 3.401893 
1 1 1    8   16   27 o  213.574   1.6387  457.559   6.8943  451.292   10.681  462.035   9.0265  212.297   2.5156  214.852   2.1006 -2.554398 3.277307 
1 1 1    8   16   28 o   99.116   1.8341   97.841   3.6185   93.076   4.8428  103.864   5.4446   96.404   2.5117  101.827   2.6735 -5.423615 3.668266 
1 1 1    8   16   29 o  241.267   1.5970  582.067   7.6930  595.820   11.265  570.049   10.531  243.927   2.3092  238.607   2.2068 5.319366 3.194048 
1 1 1    8   16   30 o  147.618   1.5308  218.499   4.5018  214.599   6.6344  221.826   6.1286  146.386   2.2661  148.850   2.0587 -2.463409 3.061545 
1 1 1    8   16   31 o   56.075   2.8221   31.832   3.1265   29.975   4.7267   33.278   4.1687   54.584   4.3297   57.565   3.6209 -2.980751 5.644227 
1 1 1    8   16   32 o   28.588   5.0997   8.6759   2.9167   7.9883   4.2937   9.2651   3.9744   27.552   7.5648   29.623   6.8413 -2.070860 10.19950 
1 1 1    8   16   33 o   23.865   5.7016   5.3102   3.3991   7.6535   4.4958   2.1834   5.1933   27.094   7.8463   20.636   8.2744 6.457428 11.40311 
1 1 1    8   16   34 o   29.677   4.9520   9.6885   3.0657   5.0693   4.6912   13.132   4.0502   23.365   8.1502   35.989   5.6270 -12.62381 9.903997 
1 1 1    8   16   35 o  121.438   1.8425  147.848   4.4719  145.645   6.1909  150.251   6.4667  120.499   2.5689  122.378   2.6421 -1.879639 3.685067 
1 1 1    8   16   36 o   61.799   2.7962   38.573   3.4487   40.683   4.8218   36.364   4.9344   63.552   3.7936   60.046   4.1089 3.505699 5.592323 
1 1 1    8   16   37 o   51.890   3.1335   27.382   3.2325   25.257   4.7109   29.272   4.4438   49.939   4.7166   53.842   4.1267 -3.902718 6.267077 
1 1 1    8   16   38 o   30.339   5.0649   9.9085   3.0186   9.9769   4.4669   9.8510   4.0952   30.391   7.4064   30.287   6.9107 0.1038265 10.12972 
1 1 1    8   16   39 o   54.421   3.2305   30.259   3.5052   31.988   4.8712   28.402   5.0476   56.086   4.3426   52.756   4.7840 3.330441 6.460979 
1 1 1    8   16   40 o   75.017   2.6814   57.696   3.8499   55.077   6.3734   59.202   4.8309   73.491   4.3362   76.543   3.1557 -3.051804 5.362880 
1 1 1    8   16   41 f   38.199   4.4793   16.423   3.1683   11.109   4.7466   20.693   4.2550   31.567   7.5985   44.832   4.7456 -13.26480 8.958698 
1 1 1    8   16   42 o   49.379   3.8174   25.930   3.6709   31.420   5.0879   19.970   5.3016   55.216   4.6073   43.542   6.0879 11.67487 7.634785 
1 1 1    8   16   43 o   24.598   5.7542   6.3842   3.3554   8.5789   4.9037   4.4521   4.6011   27.521   8.2568   21.675   8.0168 5.845642 11.50842 
1 1 1    8   16   44 o   41.204   4.7615   18.989   3.7501   22.035   5.1648   15.593   5.4538   45.516   5.6736   36.892   7.6484 8.624485 9.523033 
1 1 1    8   16   45 o   24.421   5.9649   6.6523   3.7150   9.2848   5.0911   3.6539   5.4332   27.838   8.4253   21.003   8.4460 6.834913 11.92986 
1 1 1    8   16   46 o   29.927   6.3681   11.297   4.2291   8.6312   6.0866   13.785   5.8804   26.532   9.2808   33.321   8.7222 -6.789349 12.73618 
1 1 1    8   16   47 o   22.667   6.4536   3.2790   4.6806  -1.5166   5.9457   11.094   7.5903   16.944   7.7518   28.390   10.320 -11.44519 12.90713 
1 1 1    8   16   48 o   19.466   6.0993   0.2747   4.4969  -2.3875   5.5303   5.4700   7.7257   15.760   7.3147   23.171   9.7622 -7.411507 12.19859 
1 1 1    8   16   49 o   22.585   9.7935   0.0000   0.0000  ?   ?    4.6079   8.1814  ?   ?    22.585   9.7935      ?      ? 
1 1 1    8   17    0 o  227.985   2.0354  520.110   9.2773  524.662   13.116  515.550   13.125  228.985   2.8649  226.986   2.8921 0.000000 0.000000 
1 1 1    8   17    1 o  379.354   2.0034  1438.81   15.194  1415.30   21.146  1463.91   21.847  376.153   2.8108  382.556   2.8554 -6.403381 4.006730 
1 1 1    8   17    2 o   92.370   1.6982   85.879   3.0754   82.502   4.8036   88.225   4.0034   90.819   2.6446   93.920   2.1313 -3.101280 3.396490 
1 1 1    8   17    3 o  441.827   2.2734  1952.83   20.089  1953.99   28.464  1951.69   28.356  441.957   3.2202  441.697   3.2099 0.2596436 4.546777 
1 1 1    8   17    4 o  317.250   1.9270  1006.46   12.050  1005.00   15.755  1008.51   18.707  316.981   2.4851  317.519   2.9458 -0.5373535 3.854017 
1 1 1    8   17    5 o  233.577   1.5590  545.970   7.2296  543.330   10.892  548.049   9.6661  233.070   2.3366  234.085   2.0646 -1.015381 3.118061 
1 1 1    8   17    6 o  294.315   2.0319  865.092   11.321  870.889   19.484  862.138   13.910  295.041   3.3019  293.588   2.3690 1.453827 4.063825 
1 1 1    8   17    7 o   86.440   2.0828   75.037   3.1257   74.164   6.2105   75.333   3.6172   86.093   3.6069   86.786   2.0840 -0.6927261 4.165625 
1 1 1    8   17    8 o  101.939   1.7609  100.082   2.6105  109.657   6.7413   98.393   2.8314  104.690   3.2196   99.188   1.4273 5.501862 3.521835 
1 1 1    8   17    9 o  110.819   2.0263  122.241   4.2932  124.979   7.2624  120.770   5.3229  111.761   3.2491  109.877   2.4222 1.883957 4.052596 
1 1 1    8   17   10 o  356.240   2.5507  1262.95   17.733  1301.99   28.577  1238.51   22.614  360.663   3.9618  351.816   3.2138 8.847076 5.101385 
1 1 1    8   17   11 o  327.401   2.6016  1072.91   17.032  1078.71   23.915  1066.95   24.264  328.301   3.6422  326.500   3.7158 1.800629 5.203139 
1 1 1    8   17   12 o  254.362   2.4557  653.430   10.596  636.328   21.701  658.783   12.141  252.103   4.3041  256.621   2.3656 -4.517639 4.911326 
1 1 1    8   17   13 f  168.795   1.8250  280.944   5.8579  298.125   10.111  272.264   7.1869  172.613   2.9289  164.978   2.1781 7.635239 3.650031 
1 1 1    8   17   14 o  191.431   1.9342  366.811   7.3178  365.639   11.238  367.674   9.6418  191.158   2.9396  191.705   2.5148 -0.5471497 3.868477 
1 1 1    8   17   15 o  163.212   1.8110  266.327   5.8985  269.327   8.6567  263.726   8.0588  164.067   2.6382  162.357   2.4818 1.709610 3.622074 
1 1 1    8   17   16 o  111.223   2.8415  125.902   5.2474  120.277   11.023  127.551   5.9669  109.544   5.0312  112.902   2.6425 -3.358109 5.682920 
1 1 1    8   17   17 o   66.925   3.1088   44.120   4.0527   48.139   6.6409   41.735   5.1158   69.300   4.7914   64.550   3.9626 4.750031 6.217687 
1 1 1    8   17   18 o  116.869   1.3565  136.496   3.1690  131.398   4.4016  141.982   4.5663  114.606   1.9203  119.132   1.9165 -4.526436 2.713027 
1 1 1    8   17   19 o  198.795   1.3958  395.468   5.5473  391.504   7.9356  399.257   7.7577  197.819   2.0058  199.771   1.9416 -1.951935 2.791605 
1 1 1    8   17   20 o  143.180   1.3265  205.162   3.7890  204.183   5.5532  206.016   5.1828  142.858   1.9436  143.502   1.8058 -0.6444550 2.653044 
1 1 1    8   17   21 o   16.937   4.9692   0.3485   2.4297   2.3925   4.8982  -0.3186   2.7982   20.535   8.1027   13.339   5.7548 7.196683 9.938390 
1 1 1    8   17   22 o  161.558   1.3595  261.017   4.3792  262.980   6.4626  259.349   5.9549  162.116   1.9932  161.000   1.8493 1.116058 2.718985 
1 1 1    8   17   23 o  111.476   1.4813  123.554   3.2851  131.880   4.9622  117.058   4.3831  114.795   2.1613  108.157   2.0263 6.638458 2.962635 
1 1 1    8   17   24 o  184.638   1.8048  345.811   6.3486  356.778   7.9291  326.221   10.597  188.807   2.0998  180.469   2.9360 8.338150 3.609576 
1 1 1    8   17   25 f  169.489   1.5353  288.055   5.1260  284.508   7.9452  290.585   6.7091  168.579   2.3565  170.399   1.9686 -1.819855 3.070630 
1 1 1    8   17   26 o   55.699   2.5654   31.529   2.7382   29.578   4.5044   32.672   3.4485   54.292   4.1483   57.107   3.0193 -2.815075 5.130789 
1 1 1    8   17   27 o  202.721   1.6014  411.389   6.4752  410.813   8.8369  412.058   9.5153  202.576   2.1811  202.866   2.3452 -0.2895813 3.202730 
1 1 1    8   17   28 o   55.805   2.5363   31.308   2.8187   27.837   3.9679   34.844   4.0048   52.666   3.7671   58.943   3.3972 -6.276497 5.072664 
1 1 1    8   17   29 o   21.075   4.8791   4.2748   2.4833   2.0090   3.8092   5.9496   3.2749   18.258   7.1636   23.893   6.6262 -5.634916 9.758266 
1 1 1    8   17   30 o   41.287   3.3705   16.973   2.7530   20.910   4.1158   13.786   3.7034   45.585   4.5145   36.988   5.0062 8.597248 6.741090 
1 1 1    8   17   31 o   57.098   3.4125   31.382   3.5168   36.329   6.8085   29.582   4.1071   59.941   5.6794   54.255   3.7850 5.685440 6.825054 
1 1 1    8   17   32 o   66.520   2.3227   44.255   3.0610   45.449   4.6882   43.367   4.0412   67.286   3.4838   65.754   3.0729 1.531181 4.645445 
1 1 1    8   17   33 o   84.559   2.0739   72.076   3.4817   68.782   5.1787   74.793   4.7034   82.768   3.1285   86.351   2.7234 -3.583122 4.147802 
1 1 1    8   17   34 o   39.028   5.3267   16.144   4.0191   14.174   6.0732   17.678   5.3608   36.383   8.4926   41.672   6.4322 -5.289089 10.65348 
1 1 1    8   17   35 o   40.207   4.1887   16.782   3.1641   22.803   4.6256   11.488   4.3376   47.477   4.8714   32.937   6.8154 14.54022 8.377418 
1 1 1    8   17   36 o   58.838   2.7139   34.738   3.1864   37.865   4.6806   32.036   4.3501   61.297   3.8179   56.378   3.8580 4.919575 5.427772 
1 1 1    8   17   37 o  100.987   1.9767  102.653   3.9072  101.692   6.1820  103.293   5.0420  100.541   3.0744  101.434   2.4854 -0.8931580 3.953329 
1 1 1    8   17   38 o   34.971   4.6407   13.551   3.0920   8.2244   4.4969   18.328   4.2582   27.577   7.8030   42.365   5.0257 -14.78756 9.281375 
1 1 1    8   17   39 o   63.891   2.7835   41.652   3.5296   47.168   4.9687   36.033   5.0149   68.252   3.6400   59.530   4.2121 8.722118 5.567019 
1 1 1    8   17   40 o   21.855   4.7196   3.7873   2.9930  -4.0959   4.5925   9.6073   3.9461   14.007   6.5593   29.704   6.7878 -15.69672 9.439272 
1 1 1    8   17   41 o   47.469   3.7881   24.204   3.4066   20.609   5.5406   26.389   4.3196   44.204   6.2671   50.734   4.2571 -6.530075 7.576249 
1 1 1    8   17   42 o   40.535   3.8527   16.997   3.1004   19.177   4.7486   15.378   4.0933   42.732   5.5562   38.337   5.3386 4.395580 7.705354 
1 1 1    8   17   43 o   21.548   6.4864   2.0275   4.1335   1.7019   4.6507   3.2522   9.0187   18.516   7.6738   24.580   10.460 -6.064140 12.97288 
1 1 1    8   17   44 o   22.713   5.7867   5.1867   3.5906   8.1156   4.8616   1.6717   5.3259   26.329   8.2876   19.096   8.0782 7.232672 11.57332 
1 1 1    8   17   45 o   36.143   5.9675   15.648   4.2327   16.978   6.2253   14.504   5.7723   37.578   8.4837   34.709   8.3949 2.868874 11.93510 
1 1 1    8   17   46 o   21.772   6.1581   4.5059   4.0980   5.7479   5.7684   3.2404   5.8228   22.975   8.8559   20.568   8.5593 2.407003 12.31619 
1 1 1    8   17   47 o   23.365   6.6422   5.1692   4.6750   2.2951   5.8757   10.128   7.7175   19.477   8.3702   27.254   10.316 -7.776279 13.28449 
1 1 1    8   17   48 o   27.817   7.2865   10.180   6.3727  -0.7049   9.8467   18.025   8.3595   20.901   9.7237   34.733   10.854 -13.83198 14.57291 
1 1 1    8   17   49 o   28.525   10.567   0.0000   0.0000  ?   ?    12.323   7.9997  ?   ?    28.525   10.567      ?      ? 
1 1 1    8   18    0 o  231.023   2.0579  534.070   9.5042  534.421   13.362  533.711   13.522  231.101   2.8919  230.945   2.9286 0.000000 0.000000 
1 1 1    8   18    1 o  118.879   1.3463  140.812   3.1949  151.252   4.6899  131.770   4.3643  122.975   1.9068  114.782   1.9011 8.192802 2.692640 
1 1 1    8   18    2 o  364.893   2.2480  1330.44   16.376  1357.55   23.996  1306.80   22.403  368.365   3.2571  361.422   3.0993 6.942932 4.496030 
1 1 1    8   18    3 o  129.759   1.5208  167.066   3.9145  178.522   6.0033  158.592   5.1632  133.597   2.2468  125.921   2.0502 7.675858 3.041597 
1 1 1    8   18    4 o  120.498   1.7317  141.905   3.8304  137.119   4.5473  153.596   7.1072  117.087   1.9418  123.910   2.8679 -6.822372 3.463461 
1 1 1    8   18    5 o  208.551   1.7198  426.133   6.3449  454.202   12.475  416.340   7.3692  213.074   2.9275  204.027   1.8059 9.046890 3.439672 
1 1 1    8   18    6 o  113.265   1.5367  128.320   3.2445  128.329   5.7458  128.315   3.9312  113.263   2.5365  113.267   1.7354 -0.4089355E-02 3.073314 
1 1 1    8   18    7 o  158.618   1.2617  252.069   3.8298  250.169   6.4186  253.120   4.7725  158.149   2.0293  159.087   1.5000 -0.9384308 2.523463 
1 1 1    8   18    8 o   66.923   2.2773   41.000   2.1876   50.481   5.8954   39.486   2.3557   71.014   4.1509   62.831   1.8746 8.182209 4.554548 
1 1 1    8   18    9 o  197.367   2.0608  389.736   8.1336  381.782   11.467  397.789   11.539  195.340   2.9351  199.395   2.8934 -4.054520 4.121515 
1 1 1    8   18   10 o  275.676   2.6352  762.972   13.007  755.442   24.640  765.882   15.315  274.675   4.4852  276.677   2.7676 -2.002686 5.270378 
1 1 1    8   18   11 o   88.060   2.8340   78.189   4.2018   76.590   8.7115   78.673   4.7967   87.443   4.9812   88.676   2.7046 -1.233063 5.668091 
1 1 1    8   18   12 o  135.322   1.9559  183.279   5.2062  182.892   8.1311  183.547   6.7776  135.195   3.0072  135.450   2.5019 -0.2552643 3.911846 
1 1 1    8   18   13 o  320.144   2.2459  1026.98   13.668  1021.53   23.250  1029.86   16.896  319.457   3.6390  320.832   2.6332 -1.374695 4.491776 
1 1 1    8   18   14 o  174.296   1.8478  303.851   6.0889  304.302   10.493  303.622   7.4764  174.378   3.0088  174.214   2.1457 0.1632233 3.695528 
1 1 1    8   18   15 o  267.834   2.1602  720.680   11.420  700.587   17.499  735.590   15.073  264.549   3.3072  271.119   2.7799 -6.569244 4.320349 
1 1 1    8   18   16 o  181.170   2.5144  324.836   7.6955  335.822   16.092  321.579   8.7625  183.070   4.3949  179.270   2.4439 3.799484 5.028756 
1 1 1    8   18   17 o   75.124   2.5951   56.613   3.8797   55.531   5.7520   57.517   5.2551   74.458   3.8626   75.790   3.4669 -1.331635 5.190269 
1 1 1    8   18   18 o  211.861   2.0935  448.496   8.6231  445.903   10.960  452.710   13.970  211.083   2.5961  212.639   3.2850 -1.556137 4.186998 
1 1 1    8   18   19 o  113.557   1.9810  128.925   4.4928  131.880   6.5580  126.311   6.1675  114.779   2.8568  112.334   2.7452 2.445160 3.961975 
1 1 1    8   18   20 o  104.064   1.3205  107.811   2.7311  112.967   4.1367  103.827   3.6362  106.256   1.9466  101.872   1.7847 4.384361 2.640905 
1 1 1    8   18   21 o  164.109   1.3360  269.505   4.3780  268.830   6.3715  270.108   6.0258  163.912   1.9436  164.306   1.8337 -0.3944855 2.672070 
1 1 1    8   18   22 o   64.539   2.4086   38.753   2.7586   48.282   5.5743   35.662   3.1746   69.394   4.0164   59.683   2.6595 9.710712 4.817110 
1 1 1    8   18   23 o  142.824   1.3693  203.657   3.8956  209.176   5.8081  199.144   5.2522  144.575   2.0087  141.073   1.8615 3.501953 2.738622 
1 1 1    8   18   24 o  109.962   1.4561  120.854   3.1738  122.242   4.8339  119.801   4.2078  110.510   2.1871  109.413   1.9229 1.097076 2.912195 
1 1 1    8   18   25 o  157.236   1.8724  247.698   5.8804  245.174   8.5150  250.000   8.1306  156.464   2.7211  158.009   2.5728 -1.544647 3.744815 
1 1 1    8   18   26 o  105.936   1.5315  111.893   3.2284  116.569   4.8553  108.188   4.3222  107.908   2.2498  103.965   2.0787 3.942711 3.063075 
1 1 1    8   18   27 o   95.175   1.7305   90.702   3.2933   91.351   4.7130   90.082   4.6039   95.506   2.4674   94.843   2.4271 0.6632080 3.461033 
1 1 1    8   18   28 o   78.017   2.0297   60.390   3.1421   65.696   4.8221   56.475   4.1422   80.959   2.9781   75.075   2.7587 5.884056 4.059491 
1 1 1    8   18   29 o   67.314   2.1678   45.439   2.9097   45.407   4.2836   45.466   3.9648   67.285   3.1832   67.344   2.9437 -0.5854797E-01 4.335676 
1 1 1    8   18   30 o  113.429   1.6330  129.091   3.6938  125.963   5.3971  131.846   5.0662  112.126   2.4067  114.732   2.2078 -2.606056 3.265985 
1 1 1    8   18   31 f   55.548   2.8223   31.722   3.0626   26.535   4.5994   35.854   4.1049   51.338   4.4795   59.759   3.4346 -8.420883 5.644685 
1 1 1    8   18   32 o   61.943   3.2294   38.027   3.9419   42.186   6.2419   35.268   5.0839   64.689   4.8245   59.197   4.2941 5.492130 6.458731 
1 1 1    8   18   33 o   79.514   2.1370   63.709   3.3791   55.891   4.7766   71.541   4.7810   74.594   3.2017   84.434   2.8312 -9.840622 4.273957 
1 1 1    8   18   34 o   98.883   2.0264   97.262   3.9889   86.897   5.3627  110.098   5.9681   93.037   2.8820  104.728   2.8494 -11.69076 4.052768 
1 1 1    8   18   35 o   60.040   2.8582   36.352   3.4311   36.571   4.8039   36.123   4.9022   60.231   3.9879   59.848   4.0955 0.3829727 5.716346 
1 1 1    8   18   36 o   70.308   2.5886   50.338   3.5558   47.165   5.5656   52.527   4.6221   68.352   4.0713   72.263   3.1981 -3.911690 5.177189 
1 1 1    8   18   37 o   90.090   2.0194   81.416   3.6245   84.169   5.4038   79.164   4.8867   91.451   2.9545   88.728   2.7538 2.723534 4.038838 
1 1 1    8   18   38 o   80.770   2.1410   65.717   3.4515   66.597   5.0587   64.952   4.7212   81.256   3.1128   80.283   2.9403 0.9728928 4.281950 
1 1 1    8   18   39 o   90.230   2.1468   82.156   3.8721   81.001   5.3748   83.402   5.5829   89.581   3.0000   90.879   3.0716 -1.297897 4.293563 
1 1 1    8   18   40 o   66.053   2.4596   44.506   3.2312   41.841   4.7341   46.830   4.4212   64.131   3.6910   67.976   3.2520 -3.845413 4.919267 
1 1 1    8   18   41 o   69.187   3.9073   50.638   4.1367   48.677   9.5942   51.086   4.5847   67.418   7.1155   70.957   3.2306 -3.539246 7.814541 
1 1 1    8   18   42 o   23.402   5.7678   5.7056   3.3197   6.1278   4.8020   5.3191   4.5945   24.013   8.2583   22.790   8.0543 1.222536 11.53568 
1 1 1    8   18   43 o   16.483   5.1891  -1.3748   3.4467  -3.2062   4.5287   1.1464   5.3135   14.188   6.5983   18.777   8.0106 -4.588823 10.37825 
1 1 1    8   18   44 o   26.363   6.1958   8.0448   4.0099   4.6690   5.7487   11.244   5.5962   22.319   8.7871   30.407   8.7372 -8.087387 12.39161 
1 1 1    8   18   45 o   26.538   6.2512   8.3944   4.0002   11.045   5.6784   5.7834   5.6361   29.840   8.8714   23.235   8.8096 6.604891 12.50247 
1 1 1    8   18   46 o   23.866   6.3531   6.7135   4.1449   7.5319   5.7990   5.8588   5.9265   24.773   9.0190   22.960   8.9502 1.812975 12.70626 
1 1 1    8   18   47 o   21.588   6.7734  -1.5747   5.9571   10.833   9.7758  -8.9031   7.5131   27.671   11.247   15.506   7.5509 12.16492 13.54688 
1 1 1    8   18   48 o   14.179   4.9909 -14.8078   5.5968 -13.3458   7.9115 -16.2726   7.9187   14.540   7.2105   13.817   6.9025 0.7228975 9.981750 
1 1 1    8   18   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   19    0 o  224.915   2.3389  506.045   10.169  505.162   12.835  507.534   16.668  224.679   2.8573  225.152   3.7037 0.000000 0.000000 
1 1 1    8   19    1 o  761.096   4.3074  5804.49   65.568  5804.32   92.698  5804.66   92.755  761.086   6.0899  761.107   6.0935 -0.2130127E-01 8.614899 
1 1 1    8   19    2 o  502.200   3.1232  2527.15   29.598  2517.67   51.133  2531.92   36.297  501.401   5.0990  503.000   3.6080 -1.598297 6.246447 
1 1 1    8   19    3 o  119.982   1.4054  143.999   3.3603  143.880   4.9660  144.099   4.5639  119.935   2.0703  120.029   1.9012 -0.9363556E-01 2.810784 
1 1 1    8   19    4 o  146.409   1.5704  213.647   4.5448  209.534   5.9606  219.359   7.0243  144.735   2.0591  148.083   2.3718 -3.348312 3.140891 
1 1 1    8   19    5 o  142.732   1.3811  203.730   3.9127  204.115   5.9102  203.429   5.2205  142.850   2.0687  142.614   1.8303 0.2362061 2.762131 
1 1 1    8   19    6 o   61.757   2.2048   40.719   2.5315   29.751   4.0743   47.616   3.2309   54.521   3.7365   68.992   2.3415 -14.47131 4.409502 
1 1 1    8   19    7 o   82.568   1.4166   68.126   2.1677   68.365   3.8837   68.018   2.6125   82.668   2.3490   82.467   1.5840 0.2017365 2.833136 
1 1 1    8   19    8 o  208.062   2.5229  435.217   10.414  416.100   15.553  450.754   14.022  203.889   3.8142  212.234   3.3033 -8.345413 5.045768 
1 1 1    8   19    9 o  213.289   2.2750  462.400   8.3639  441.096   16.645  469.595   9.6738  209.913   3.9648  216.665   2.2324 -6.752701 4.550090 
1 1 1    8   19   10 o  285.565   2.1039  813.410   11.429  824.250   19.504  807.742   14.104  286.983   3.3981  284.148   2.4817 2.835571 4.207860 
1 1 1    8   19   11 o  277.135   2.0660  770.753   10.959  760.739   18.332  776.323   13.671  275.705   3.3245  278.565   2.4538 -2.860352 4.132003 
1 1 1    8   19   12 o  349.764   2.3842  1233.75   15.942  1192.25   26.590  1257.04   19.918  345.090   3.8526  354.439   2.8099 -9.349121 4.768436 
1 1 1    8   19   13 o  236.063   1.9349  557.122   8.6756  559.219   14.817  556.028   10.702  236.376   3.1342  235.749   2.2698 0.6269531 3.869764 
1 1 1    8   19   14 o  372.637   2.6415  1390.58   19.319  1390.04   30.396  1390.95   25.023  372.527   4.0797  372.747   3.3565 -0.2206421 5.283031 
1 1 1    8   19   15 o  265.570   2.9679  714.730   15.212  674.375   24.651  739.549   19.332  259.376   4.7520  271.764   3.5568 -12.38773 5.935730 
1 1 1    8   19   16 f  196.474   1.9594  384.001   7.5218  397.141   12.091  375.705   9.6073  199.183   3.0351  193.766   2.4791 5.417389 3.918863 
1 1 1    8   19   17 o  209.026   1.8035  437.311   7.5382  433.236   10.734  441.276   10.589  208.064   2.5794  209.989   2.5213 -1.925293 3.606987 
1 1 1    8   19   18 o  241.848   1.8655  582.635   8.9890  616.206   13.438  555.445   12.093  248.117   2.7079  235.578   2.5667 12.53903 3.731046 
1 1 1    8   19   19 o  194.969   1.7925  380.553   6.9862  378.376   10.024  382.609   9.7423  194.423   2.5778  195.514   2.4915 -1.090683 3.585024 
1 1 1    8   19   20 o   40.369   4.3836   16.873   3.3886   15.063   5.1213   18.283   4.5193   38.072   6.9867   42.665   5.2963 -4.592442 8.767216 
1 1 1    8   19   21 f   97.506   1.9358   93.572   3.2569   92.037   3.7390   98.398   6.6303   95.907   1.9493   99.106   3.3451 -3.199387 3.871588 
1 1 1    8   19   22 o   79.258   1.5423   62.520   2.4266   65.651   3.6991   60.154   3.2152   80.987   2.2837   77.529   2.0735 3.458145 3.084649 
1 1 1    8   19   23 o  105.400   1.3739  111.177   2.8898  111.169   4.2284  111.184   3.9586  105.394   2.0060  105.407   1.8778 -0.1203918E-01 2.747730 
1 1 1    8   19   24 o  104.263   1.5757  109.417   3.2155  105.803   5.0563  111.871   4.1667  102.798   2.4593  105.728   1.9705 -2.929291 3.151360 
1 1 1    8   19   25 o   84.909   1.6803   71.390   2.8227   77.399   4.3875   67.146   3.6871   87.919   2.4952   81.899   2.2510 6.019897 3.360506 
1 1 1    8   19   26 o  110.316   1.8194  120.891   3.8893  117.976   4.8970  125.870   6.4005  108.550   2.2557  112.082   2.8553 -3.531975 3.638777 
1 1 1    8   19   27 o   96.128   1.7128   92.525   3.2923   95.100   4.6918   90.028   4.6210   97.446   2.4074   94.810   2.4370 2.636032 3.425550 
1 1 1    8   19   28 o   79.033   1.9256   62.598   3.0364   62.508   4.4507   62.676   4.1529   78.974   2.8178   79.092   2.6253 -0.1179352 3.851297 
1 1 1    8   19   29 o   71.114   2.1135   50.888   2.9887   48.934   4.4223   52.530   4.0549   69.842   3.1659   72.387   2.8009 -2.545280 4.227052 
1 1 1    8   19   30 o  109.805   1.9024  122.394   4.0113  115.249   6.5743  126.632   5.0629  107.178   3.0670  112.431   2.2515 -5.253151 3.804721 
1 1 1    8   19   31 f   66.657   2.3461   44.440   3.1219   48.224   4.5569   41.093   4.2857   69.324   3.2867   63.989   3.3487 5.334568 4.692146 
1 1 1    8   19   32 o  138.964   1.6240  193.788   4.5060  188.718   6.5123  198.444   6.2412  137.207   2.3732  140.720   2.2176 -3.513000 3.248019 
1 1 1    8   19   33 o   85.252   2.9010   78.273   4.3984   61.526   7.8688   85.883   5.3044   78.000   5.0441   92.505   2.8671 -14.50506 5.802004 
1 1 1    8   19   34 o   79.961   2.1069   63.737   3.3513   68.757   5.0676   59.835   4.4678   82.728   3.0628   77.193   2.8939 5.535027 4.213750 
1 1 1    8   19   35 o  136.967   2.2845  187.365   6.0168  184.056   7.5061  193.314   10.064  135.387   2.7721  138.546   3.6319 -3.158661 4.568945 
1 1 1    8   19   36 o   81.497   2.2170   66.841   3.6087   62.368   5.0611   71.466   5.1470   78.710   3.2150   84.283   3.0534 -5.573227 4.433915 
1 1 1    8   19   37 o   89.435   2.1431   80.107   3.7751   83.436   5.9260   77.834   4.8974   90.935   3.2584   87.935   2.7847 2.999969 4.286175 
1 1 1    8   19   38 o   52.504   2.9816   27.855   3.1200   31.196   4.6129   25.039   4.2359   55.398   4.1634   49.611   4.2692 5.787853 5.963185 
1 1 1    8   19   39 o   23.079   5.4014   5.2996   2.9454   7.2302   4.3674   3.6890   3.9891   25.823   7.8012   20.336   7.4728 5.486828 10.80285 
1 1 1    8   19   40 o   32.988   4.5911   12.172   2.9360   7.5508   4.2265   16.482   4.0815   26.100   7.6236   39.876   5.1178 -13.77626 9.182146 
1 1 1    8   19   41 o   18.032   5.1806   1.5689   3.0921  -2.1523   5.0694   3.7735   3.9020   15.979   7.2625   20.084   7.3897 -4.105779 10.36110 
1 1 1    8   19   42 o   33.972   6.3021   12.612   4.3143   18.532   7.0541   9.0750   5.4532   39.809   9.0607   28.134   8.7617 11.67497 12.60412 
1 1 1    8   19   43 o   20.008   5.5654   2.7590   3.5487   5.8839   4.6759  -1.4860   5.4498   23.205   8.1328   16.811   7.5996 6.393377 11.13083 
1 1 1    8   19   44 o   20.295   6.2174   1.5750   4.6134   3.6648   5.4429  -3.7575   8.6945   21.002   8.4501   19.588   9.1224 1.413425 12.43476 
1 1 1    8   19   45 o   16.742   5.4053  -2.1917   4.0868  -4.8685   5.6844   0.6723   5.8798   14.902   7.0693   18.583   8.1790 -3.680869 10.81068 
1 1 1    8   19   46 o   18.391   6.1152  -3.6387   5.2380   0.8773   9.3740  -5.6889   6.3161   21.543   9.8139   15.240   7.2986 6.302985 12.23037 
1 1 1    8   19   47 o   23.787   7.1623   4.0589   5.9794   12.289   9.7224  -0.9476   7.5831   28.635   11.379   18.939   8.7019 9.696095 14.32466 
1 1 1    8   19   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20    0 o   45.146   3.9167   21.311   3.3814   17.687   4.8090   24.856   4.7555   41.185   6.0857   49.107   4.9322 0.000000 0.000000 
1 1 1    8   20    1 o  203.593   1.6000  412.713   6.4618  429.159   9.8656  400.357   8.5513  207.125   2.3816  200.060   2.1372 7.064270 3.199903 
1 1 1    8   20    2 o  211.069   1.5615  446.590   6.4809  440.353   10.101  450.955   8.4495  209.808   2.4071  212.331   1.9897 -2.522888 3.122997 
1 1 1    8   20    3 o  253.553   1.5320  642.951   7.7678  634.463   10.885  651.761   11.089  251.848   2.1610  255.258   2.1721 -3.409775 3.063937 
1 1 1    8   20    4 o  419.587   2.3887  1754.23   19.680  1722.95   25.408  1801.15   31.116  414.958   3.0615  424.216   3.6675 -9.257111 4.777384 
1 1 1    8   20    5 o  128.076   1.3738  164.156   3.4989  163.300   5.2284  164.851   4.7088  127.771   2.0460  128.380   1.8339 -0.6088257 2.747621 
1 1 1    8   20    6 o  512.585   3.1364  2632.51   30.569  2625.59   52.006  2636.16   37.785  511.966   5.0790  513.204   3.6813 -1.238525 6.272850 
1 1 1    8   20    7 o  317.479   2.0142  1012.06   11.948  998.428   20.993  1018.60   14.530  315.861   3.3232  319.098   2.2768 -3.237823 4.028303 
1 1 1    8   20    8 o  350.217   2.5372  1228.41   17.568  1222.41   26.927  1232.85   23.182  349.448   3.8528  350.986   3.3024 -1.537262 5.074445 
1 1 1    8   20    9 o  195.359   1.8288  386.521   6.8811  363.833   11.201  400.275   8.7208  190.684   2.9370  200.034   2.1798 -9.349899 3.657542 
1 1 1    8   20   10 f  271.650   2.1474  739.854   11.488  730.415   17.824  746.561   15.024  270.148   3.2989  273.152   2.7502 -3.004761 4.294894 
1 1 1    8   20   11 o  163.559   1.8116  267.867   5.6977  266.931   9.4545  268.401   7.1400  163.322   2.8944  163.796   2.1795 -0.4742279 3.623263 
1 1 1    8   20   12 o  189.158   1.9263  359.267   7.1632  351.352   11.148  364.832   9.3482  187.365   2.9751  190.951   2.4478 -3.586319 3.852620 
1 1 1    8   20   13 o   49.361   3.8116   25.177   3.6083   21.486   5.7475   27.578   4.6358   46.260   6.2122   52.461   4.4183 -6.201305 7.623123 
1 1 1    8   20   14 o  114.168   2.1801  131.986   4.8667  122.735   7.5868  138.454   6.3439  110.716   3.4262  117.620   2.6968 -6.904510 4.360252 
1 1 1    8   20   15 o  108.385   2.6738  114.726   4.5976  122.519   10.562  112.904   5.1069  110.548   4.7769  106.222   2.4039 4.326126 5.347643 
1 1 1    8   20   16 o   45.643   3.9501   22.183   3.2917   17.527   5.6439   24.583   4.0522   41.753   6.7588   49.532   4.0905 -7.779640 7.900196 
1 1 1    8   20   17 o  125.928   2.0520  158.301   5.1146  161.873   7.8560  155.673   6.7383  127.148   3.0893  124.708   2.7016 2.440056 4.103988 
1 1 1    8   20   18 o   99.794   2.1122   99.813   4.2118   96.400   6.0125  103.101   5.9019   98.114   3.0640  101.474   2.9081 -3.359810 4.224353 
1 1 1    8   20   19 o   42.534   3.8473   18.239   3.2515   17.552   4.8301   18.809   4.3971   41.786   5.7796   43.282   5.0796 -1.495880 7.694573 
1 1 1    8   20   20 o  123.493   2.0936  152.893   5.1253  154.043   6.8250  151.405   7.7616  124.038   2.7512  122.948   3.1565 1.090340 4.187163 
1 1 1    8   20   21 o  111.468   1.9797  124.595   4.4075  119.733   6.3155  129.212   6.1539  109.340   2.8880  113.595   2.7087 -4.255737 3.959496 
1 1 1    8   20   22 o  138.814   1.8804  192.934   5.2061  193.407   7.6577  192.527   7.0992  138.965   2.7553  138.663   2.5599 0.3018341 3.760895 
1 1 1    8   20   23 o   57.965   1.9566   33.454   2.2469   35.035   3.4545   32.295   2.9581   59.140   2.9206   56.790   2.6044 2.349972 3.913179 
1 1 1    8   20   24 o  174.648   1.5027  304.795   5.1800  308.450   8.0225  302.181   6.7836  175.532   2.2852  173.764   1.9519 1.767288 3.005366 
1 1 1    8   20   25 o   39.351   2.9499   15.431   2.3128   17.092   3.4520   14.078   3.1154   41.257   4.1835   37.444   4.1601 3.813408 5.899846 
1 1 1    8   20   26 o   50.018   2.7063   25.361   2.6651   20.219   3.7641   30.529   3.7740   44.865   4.1949   55.171   3.4203 -10.30576 5.412582 
1 1 1    8   20   27 o   69.609   2.8499   49.931   3.4394   51.285   4.0031   46.116   6.7219   71.537   2.7979   67.681   4.9659 3.855698 5.699842 
1 1 1    8   20   28 o   24.506   4.8664   6.1298   2.5426   8.2039   3.7038   4.2813   3.4966   27.896   6.7105   21.115   7.0496 6.780430 9.732806 
1 1 1    8   20   29 o   61.095   2.3656   37.654   2.8763   34.514   4.1533   40.547   3.9873   58.622   3.5425   63.569   3.1362 -4.946815 4.731260 
1 1 1    8   20   30 o   78.250   2.0864   61.399   3.2282   61.424   4.9518   61.381   4.2573   78.247   3.1642   78.253   2.7202 -0.5622864E-02 4.172725 
1 1 1    8   20   31 o   54.748   2.6488   29.976   2.8921   33.077   4.2662   27.338   3.9341   57.356   3.7191   52.139   3.7727 5.216766 5.297601 
1 1 1    8   20   32 o   89.412   2.0631   79.908   3.6788   84.524   5.4580   76.065   4.9801   91.762   2.9740   87.062   2.8601 4.699867 4.126114 
1 1 1    8   20   33 o  109.385   1.7942  119.824   3.9136  122.525   5.7865  117.547   5.3131  110.508   2.6181  108.262   2.4538 2.246292 3.588302 
1 1 1    8   20   34 o  106.750   2.5275  108.244   4.5351  126.864   9.8221  103.199   5.1127  112.079   4.3818  101.421   2.5205 10.65836 5.055010 
1 1 1    8   20   35 o   44.410   3.5982   20.046   3.1689   23.520   4.5613   16.805   4.4058   48.179   4.7337   40.641   5.4203 7.537636 7.196409 
1 1 1    8   20   36 o   55.982   3.1870   32.154   3.4820   33.492   4.5167   30.193   5.4667   57.536   3.9251   54.427   5.0221 3.108265 6.373983 
1 1 1    8   20   37 o  104.337   1.8342  109.719   3.8106  107.244   5.6237  111.821   5.1815  103.215   2.7243  105.460   2.4566 -2.244774 3.668334 
1 1 1    8   20   38 o   43.315   3.8705   19.383   3.3291   19.615   4.4687   19.093   4.9906   43.692   5.1139   42.939   5.8113 0.7531700 7.741002 
1 1 1    8   20   39 o   54.299   2.9458   30.109   3.1970   31.215   4.6259   29.098   4.4232   55.246   4.1866   53.351   4.1454 1.895039 5.891682 
1 1 1    8   20   40 o   17.997   5.2047   1.3041   3.0171   3.3514   4.5344  -0.3223   4.0415   20.333   7.8488   15.661   6.8376 4.671572 10.40940 
1 1 1    8   20   41 o   34.376   5.2101   13.123   3.4592   14.478   5.1988   12.047   4.6338   35.940   7.4799   32.811   7.2547 3.129002 10.42017 
1 1 1    8   20   42 o   27.159   5.8872   8.5547   3.5012   9.0119   4.7001   7.9847   5.2479   27.911   8.0030   26.407   8.6364 1.504087 11.77433 
1 1 1    8   20   43 o   52.136   3.9407   29.207   4.0921   27.168   5.8965   31.100   5.6835   50.183   5.8749   54.089   5.2539 -3.905499 7.881496 
1 1 1    8   20   44 o   18.725   5.7567   0.2257   4.2808   3.7346   5.3636  -5.9311   7.1048   20.883   8.3941   16.568   7.8803 4.315033 11.51346 
1 1 1    8   20   45 o   19.617   6.5392  -4.2422   6.7509  -4.2603   9.5630  -4.2243   9.5315   19.625   9.2526   19.610   9.2431 0.1506424E-01 13.07840 
1 1 1    8   20   46 f   24.566   7.4902   5.6523   6.8769   1.1054   9.6325   10.379   9.8211   21.754   9.9205   27.378   11.225 -5.623926 14.98032 
1 1 1    8   20   47 o   18.320   8.8275  -6.7400   9.5981  -6.7400   9.5981  ?   ?    18.320   8.8275  ?   ?       ?      ? 
1 1 1    8   20   48 o   30.140   11.601   16.106   9.8914   16.106   9.8914  ?   ?    30.140   11.601  ?   ?       ?      ? 
1 1 1    8   21    0 o  139.164   1.8402  193.822   5.1162  190.239   7.1298  197.625   7.3458  137.839   2.5883  140.490   2.6164 0.000000 0.000000 
1 1 1    8   21    1 o  267.414   1.5792  715.298   8.4458  721.209   12.002  709.499   11.887  268.508   2.2349  266.319   2.2318 2.188721 3.158429 
1 1 1    8   21    2 o  121.340   1.6599  147.787   3.7698  145.871   6.6028  148.713   4.5917  120.746   2.7342  121.933   1.8829 -1.186806 3.319763 
1 1 1    8   21    3 o  256.764   1.9023  653.204   9.0604  676.651   16.332  642.779   10.890  260.037   3.1403  253.491   2.1480 6.546585 3.804632 
1 1 1    8   21    4 o  162.011   1.7069  261.260   5.2514  258.427   6.4624  266.768   9.0106  160.734   2.0103  163.287   2.7591 -2.553085 3.413796 
1 1 1    8   21    5 o  410.794   2.3312  1693.41   19.002  1650.34   28.533  1727.73   25.472  406.067   3.5133  415.522   3.0650 -9.455322 4.662346 
1 1 1    8   21    6 o  228.592   1.4834  521.074   6.6135  530.049   10.643  515.428   8.4412  230.183   2.3118  227.002   1.8593 3.181305 2.966704 
1 1 1    8   21    7 o  337.554   1.9952  1140.83   13.413  1132.20   19.868  1148.06   18.181  336.371   2.9533  338.737   2.6836 -2.366394 3.990472 
1 1 1    8   21    8 o  129.511   1.8456  170.892   4.5711  156.854   7.5077  179.161   5.7623  125.196   2.9984  133.826   2.1529 -8.630020 3.691249 
1 1 1    8   21    9 o  210.934   1.8378  444.610   7.4540  447.320   12.398  443.076   9.3281  211.420   2.9322  210.449   2.2162 0.9713440 3.675509 
1 1 1    8   21   10 o  201.926   1.9248  407.159   7.6387  412.680   12.006  403.404   9.9009  203.061   2.9564  200.791   2.4655 2.269699 3.849504 
1 1 1    8   21   11 o   57.141   3.1541   33.126   3.5108   30.788   5.5303   34.704   4.5439   55.417   4.9898   58.865   3.8596 -3.448509 6.308282 
1 1 1    8   21   12 o  205.854   2.1125  422.893   8.6773  442.218   12.806  406.487   11.799  210.185   3.0463  201.522   2.9275 8.662628 4.224920 
1 1 1    8   21   13 o  210.230   1.8691  445.249   7.5011  432.317   12.567  452.406   9.3492  207.818   3.0235  212.642   2.1984 -4.823944 3.738260 
1 1 1    8   21   14 o  175.416   1.8090  310.327   6.0660  299.675   10.117  316.307   7.5798  173.027   2.9234  177.804   2.1315 -4.777130 3.617957 
1 1 1    8   21   15 o  145.389   2.4746  199.688   5.6145  231.283   13.430  192.996   6.1805  151.897   4.4208  138.880   2.2251 13.01607 4.949172 
1 1 1    8   21   16 o  120.251   1.9926  146.955   4.5999  136.614   7.5169  153.146   5.8161  116.797   3.2179  123.704   2.3508 -6.906952 3.985131 
1 1 1    8   21   17 o  260.987   2.1845  682.063   11.254  682.602   17.375  681.673   14.771  261.046   3.3280  260.929   2.8305 0.1167603 4.368917 
1 1 1    8   21   18 o  182.018   1.8393  330.964   6.3239  333.773   10.937  329.553   7.7511  182.566   2.9952  181.471   2.1356 1.094971 3.678648 
1 1 1    8   21   19 o   16.795   5.1894  -1.1526   3.3507   0.4580   4.3478  -3.5082   5.2582   17.523   7.3501   16.067   7.3278 1.455833 10.37887 
1 1 1    8   21   20 o  290.025   2.0608  841.631   11.943  860.706   17.337  824.406   16.475  293.142   2.9571  286.907   2.8712 6.234955 4.121692 
1 1 1    8   21   21 o  154.426   1.8145  238.654   5.5921  240.798   8.1966  236.788   7.6487  155.068   2.6429  153.784   2.4868 1.284286 3.628956 
1 1 1    8   21   22 o   53.044   3.7928   28.946   3.7813   26.328   6.4184   30.338   4.6796   51.108   6.2793   54.980   4.2558 -3.871601 7.585571 
1 1 1    8   21   23 o  134.052   1.8902  179.962   5.0673  180.357   7.2130  179.578   7.1203  134.196   2.6875  133.908   2.6586 0.2879486 3.780339 
1 1 1    8   21   24 o   69.344   2.3407   47.566   3.1037   46.091   3.8328   50.375   5.2898   67.827   2.8254   70.860   3.7326 -3.032921 4.681352 
1 1 1    8   21   25 o   48.056   2.5268   23.270   2.4156   21.961   3.5417   24.409   3.3031   46.777   3.7857   49.335   3.3477 -2.557434 5.053533 
1 1 1    8   21   26 o   47.290   2.8387   22.335   2.6762   20.927   3.6120   24.048   3.9849   45.650   3.9562   48.930   4.0721 -3.280354 5.677422 
1 1 1    8   21   27 o   59.573   2.2260   35.794   2.6305   33.817   3.9158   37.419   3.5510   58.053   3.3727   61.093   2.9062 -3.040001 4.452060 
1 1 1    8   21   28 o   73.944   2.4327   54.654   3.4502   54.051   4.2961   55.749   5.7903   73.413   2.9260   74.475   3.8874 -1.062141 4.865487 
1 1 1    8   21   29 o  111.859   1.6323  125.369   3.6488  118.879   5.1355  131.987   5.1853  108.931   2.3572  114.788   2.2586 -5.857170 3.264653 
1 1 1    8   21   30 o   34.186   4.3368   12.167   2.8641   11.129   4.2891   13.003   3.8477   32.497   6.8171   35.876   5.3626 -3.379009 8.673532 
1 1 1    8   21   31 o   82.010   2.0836   67.479   3.4154   64.245   4.7779   70.857   4.8840   79.998   2.9863   84.022   2.9064 -4.024254 4.167115 
1 1 1    8   21   32 o  106.884   1.8341  114.384   3.8718  115.952   5.9848  113.256   5.0775  107.487   2.7840  106.281   2.3887 1.206650 3.668294 
1 1 1    8   21   33 o  105.657   1.9136  112.335   3.9779  110.398   6.1821  113.703   5.1966  104.841   2.9483  106.472   2.4404 -1.631065 3.827281 
1 1 1    8   21   34 o   70.139   2.5881   49.567   3.6297   49.405   5.1853   49.721   5.0827   70.021   3.7026   70.257   3.6172 -0.2357178 5.176277 
1 1 1    8   21   35 o   46.330   3.3051   21.952   3.0373   19.262   4.3718   24.462   4.2229   43.512   5.0236   49.148   4.2961 -5.635830 6.610115 
1 1 1    8   21   36 o   46.335   3.2331   21.903   2.9881   21.164   4.3411   22.569   4.1193   45.555   4.7646   47.116   4.3715 -1.560768 6.466172 
1 1 1    8   21   37 o   73.095   2.5977   53.303   3.7574   48.725   4.8992   59.842   5.8551   69.379   3.5308   76.811   3.8113 -7.431847 5.195446 
1 1 1    8   21   38 o   49.392   3.1584   24.928   3.1184   23.876   4.3520   26.039   4.4707   48.312   4.5040   50.472   4.4289 -2.159409 6.316766 
1 1 1    8   21   39 o   37.459   3.8654   14.573   2.8881   16.130   4.1931   13.168   3.9838   39.396   5.3218   35.522   5.6075 3.873859 7.730800 
1 1 1    8   21   40 o   64.013   3.1321   42.777   3.9096   39.807   6.1260   44.817   5.0782   61.869   4.9508   66.156   3.8380 -4.287380 6.264240 
1 1 1    8   21   41 o   46.825   4.0648   22.856   3.7615   21.422   4.8976   24.917   5.8735   45.192   5.4187   48.457   6.0605 -3.264565 8.129656 
1 1 1    8   21   42 o   40.472   5.1721   18.580   4.0270   19.534   5.8993   17.747   5.5107   41.413   7.3884   39.531   7.2398 1.881218 10.34420 
1 1 1    8   21   43 o   28.132   7.3208   8.6111   4.6680   12.225   10.294   7.6755   5.2375   30.684   11.830   25.580   8.6279 5.103867 14.64164 
1 1 1    8   21   44 o   25.730   7.2385   6.5146   4.8699   11.640   10.046   4.9402   5.5678   29.378   11.600   22.083   8.6614 7.295013 14.47701 
1 1 1    8   21   45 o   20.603   9.4115   0.0000   0.0000  ?   ?   -0.0230   8.7273  ?   ?    20.603   9.4115      ?      ? 
1 1 1    8   21   46 o   33.857   8.2180   18.027   6.7404   20.235   9.8061   16.050   9.2805   35.649   11.806   32.066   11.435 3.582714 16.43603 
1 1 1    8   21   47 o   22.831   10.198   3.9123   9.5408   3.9123   9.5408  ?   ?    22.831   10.198  ?   ?       ?      ? 
1 1 1    8   22    0 f   24.464   6.8188   8.5174   3.3301   6.5027   5.2915   9.8387   4.2852   20.929   10.460   27.998   8.7507 0.000000 0.000000 
1 1 1    8   22    1 o  176.591   1.4477  311.948   5.1128  309.614   7.2323  314.280   7.2287  175.930   2.0555  177.251   2.0391 -1.320908 2.895319 
1 1 1    8   22    2 o  133.150   1.5475  179.325   4.0631  163.349   6.1178  191.933   5.4348  127.780   2.3939  138.520   1.9617 -10.73949 3.094996 
1 1 1    8   22    3 o  261.436   1.6529  683.182   8.5764  679.005   11.426  688.571   12.979  260.528   2.1929  262.344   2.4737 -1.815338 3.305796 
1 1 1    8   22    4 o   99.453   1.8309   98.494   3.3621   97.755   4.0339  100.175   6.0845   98.855   2.0403  100.050   3.0407 -1.195480 3.661837 
1 1 1    8   22    5 o  200.768   1.5706  403.614   6.2805  399.037   9.2854  407.474   8.5271  199.714   2.3247  201.822   2.1125 -2.108353 3.141151 
1 1 1    8   22    6 o  148.127   1.3205  219.738   3.8901  217.016   5.7994  221.964   5.2450  147.290   1.9687  148.964   1.7605 -1.674789 2.641056 
1 1 1    8   22    7 o  269.736   2.0909  730.965   11.034  714.454   17.425  742.017   14.256  267.159   3.2611  272.312   2.6176 -5.152863 4.181725 
1 1 1    8   22    8 o  288.753   2.2125  837.990   12.625  811.483   19.242  858.028   16.730  284.704   3.3793  292.802   2.8569 -8.098663 4.425085 
1 1 1    8   22    9 o  332.063   2.4045  1108.78   15.805  1068.25   23.894  1140.31   21.073  326.612   3.6579  337.513   3.1218 -10.90131 4.808976 
1 1 1    8   22   10 o  221.693   1.9629  492.422   8.5786  488.682   13.278  495.100   11.239  220.954   3.0048  222.432   2.5264 -1.477966 3.925723 
1 1 1    8   22   11 o   46.100   4.0849   23.695   3.2892   15.598   5.3574   28.595   4.1671   38.770   7.1791   53.429   3.8997 -14.65963 8.169847 
1 1 1    8   22   12 o   87.294   2.2788   76.825   3.7361   74.725   6.4751   77.874   4.5743   86.375   3.7483   88.213   2.5928 -1.837303 4.557610 
1 1 1    8   22   13 o  149.418   1.8328  224.273   5.1968  220.773   8.8492  226.115   6.4205  148.505   2.9794  150.330   2.1355 -1.824936 3.665679 
1 1 1    8   22   14 o   31.082   6.2871   8.2678   3.5080   13.832   7.7667   6.8417   3.9320   36.429   10.238   25.736   7.3010 10.69319 12.57424 
1 1 1    8   22   15 o  187.942   1.8396  353.156   6.5682  354.910   11.217  352.240   8.1027  188.267   2.9789  187.616   2.1594 0.6512604 3.679253 
1 1 1    8   22   16 o  181.871   1.8396  329.411   6.3899  336.836   10.834  325.451   7.9128  183.407   2.9535  180.335   2.1939 3.071686 3.679211 
1 1 1    8   22   17 o   39.054   4.6157   15.784   3.4273   14.739   5.3841   16.496   4.4439   37.590   7.4260   40.518   5.4838 -2.928684 9.231389 
1 1 1    8   22   18 o  113.979   2.1203  130.084   4.7430  130.229   7.4654  129.986   6.1419  114.015   3.2738  113.942   2.6952 0.7347107E-01 4.240513 
1 1 1    8   22   19 o  105.747   2.0499  113.840   4.0906  106.310   6.9449  117.840   5.0618  102.997   3.3714  108.498   2.3326 -5.501816 4.099705 
1 1 1    8   22   20 o   26.057   5.3444   6.7620   3.2118   2.6128   4.6336   10.599   4.4558   20.345   7.9175   31.769   7.1809 -11.42396 10.68887 
1 1 1    8   22   21 f   20.672   5.7106   2.4624   3.5355  -1.5783   6.0365   4.5723   4.3620   18.832   8.2879   22.512   7.8584 -3.680183 11.42123 
1 1 1    8   22   22 o   19.594   5.4792   1.1449   3.3979   4.6700   4.9028  -2.1131   4.7133   23.239   8.3093   15.948   7.1445 7.290875 10.95849 
1 1 1    8   22   23 o   65.856   3.1084   41.634   3.9626   51.328   6.7108   36.445   4.9100   71.459   4.6955   60.252   4.0745 11.20706 6.216852 
1 1 1    8   22   24 o  107.789   2.1122  116.140   4.5439  120.977   6.6928  112.005   6.1887  109.860   3.0461  105.717   2.9270 4.142677 4.224443 
1 1 1    8   22   25 f   48.762   3.2681   25.396   2.8898   28.008   3.5348   20.131   5.0181   52.844   3.3446   44.680   5.6156 8.163292 6.536128 
1 1 1    8   22   26 o   37.669   3.2824   14.283   2.4713   14.348   3.4389   14.213   3.5538   37.762   4.5533   37.575   4.7290 0.1876144 6.564798 
1 1 1    8   22   27 o   95.934   1.6135   91.742   3.0845   97.286   4.6066   87.236   4.1530   98.544   2.3373   93.323   2.2250 5.220535 3.227064 
1 1 1    8   22   28 f   57.049   2.4211   32.632   2.7550   36.093   3.9735   29.428   3.8230   59.965   3.3132   54.133   3.5312 5.832424 4.842167 
1 1 1    8   22   29 o   66.042   2.8038   45.146   3.5672   49.944   4.6292   38.131   5.5969   70.545   3.2811   61.539   4.5474 9.005966 5.607553 
1 1 1    8   22   30 o   99.984   1.8201  100.347   3.6363  103.198   5.0842   97.362   5.2027  101.447   2.5058   98.522   2.6404 2.925316 3.640181 
1 1 1    8   22   31 o   67.405   2.2923   45.696   3.0836   42.118   4.3473   49.320   4.3747   64.735   3.3578   70.075   3.1214 -5.339951 4.584538 
1 1 1    8   22   32 o  130.843   1.8746  171.462   4.6571  172.860   7.9661  170.736   5.7402  131.177   3.0364  130.509   2.1991 0.6672516 3.749127 
1 1 1    8   22   33 o   43.201   3.4686   18.835   2.9797   21.834   4.3499   16.183   4.0899   46.454   4.6819   39.948   5.1190 6.505993 6.937152 
1 1 1    8   22   34 o   80.181   2.0354   64.619   3.2522   64.738   4.8090   64.519   4.4149   80.231   2.9970   80.131   2.7548 0.1005859 4.070761 
1 1 1    8   22   35 o   58.548   3.2397   35.072   3.5698   34.255   6.1564   35.486   4.3816   57.858   5.3202   59.238   3.6983 -1.379898 6.479369 
1 1 1    8   22   36 o   27.610   5.2760   8.3389   2.9808   7.5957   4.5208   8.9105   3.9646   26.558   7.9198   28.663   6.9728 -2.104784 10.55194 
1 1 1    8   22   37 o   53.052   2.9206   28.757   3.0862   27.259   4.4950   30.093   4.2448   51.688   4.3482   54.415   3.9004 -2.726631 5.841278 
1 1 1    8   22   38 o   24.934   6.2897   6.6121   3.8146   8.0085   4.2454   0.7606   8.6906   26.839   7.5777   23.030   10.041 3.808340 12.57942 
1 1 1    8   22   39 o   42.506   3.9171   19.015   3.3026   16.866   4.7685   20.997   4.5786   40.037   5.9550   44.974   5.0903 -4.936035 7.834132 
1 1 1    8   22   40 o   55.165   3.3286   31.277   3.6316   32.907   5.6224   30.111   4.7572   56.272   4.9957   54.057   4.4001 2.214699 6.657199 
1 1 1    8   22   41 o   28.518   6.1569   9.5079   3.8435   10.848   5.5799   8.2977   5.3018   30.248   8.7353   26.788   8.6789 3.459286 12.31372 
1 1 1    8   22   42 o   58.422   6.1601   41.103   5.5226   37.972   11.744   41.992   6.2576   53.801   11.276   63.044   4.9629 -9.242390 12.32025 
1 1 1    8   22   43 o   28.619   6.9986   10.649   4.8341   6.4192   10.010   11.935   5.5206   26.070   11.054   31.167   8.5868 -5.096735 13.99714 
1 1 1    8   22   44 f   30.026   7.3754   10.743   5.7888   4.0772   7.4757   20.725   9.1486   22.344   9.5161   37.707   11.271 -15.36285 14.75084 
1 1 1    8   22   45 o   21.748   6.9597   1.7144   6.4943   1.3088   9.1781   2.1211   9.1904   21.532   9.7829   21.963   9.9017 -0.4306831 13.91936 
1 1 1    8   22   46 o   24.055   7.3238   5.6168   6.5327   10.074   9.3799   1.4187   9.1037   26.790   10.974   21.319   9.7012 5.470795 14.64753 
1 1 1    8   22   47 o   28.795   11.272   13.977   9.4211   13.977   9.4211  ?   ?    28.795   11.272  ?   ?       ?      ? 
1 1 1    8   23    0 o   83.683   2.3774   70.577   3.8837   69.534   6.1177   71.281   5.0264   83.115   3.6960   84.252   2.9912 0.000000 0.000000 
1 1 1    8   23    1 o  171.067   1.3079  292.687   4.4743  288.658   6.2818  296.834   6.3744  169.872   1.8490  172.261   1.8502 -2.388901 2.615727 
1 1 1    8   23    2 o  143.592   1.2854  206.026   3.6888  195.843   5.1299  216.930   5.3082  139.921   1.8331  147.263   1.8023 -7.341217 2.570739 
1 1 1    8   23    3 o  107.123   1.3563  114.834   2.9039  109.839   4.1005  119.858   4.1130  104.785   1.9567  109.461   1.8787 -4.676620 2.712597 
1 1 1    8   23    4 o  320.371   1.9571  1023.65   12.305  1009.35   15.883  1045.12   19.463  317.604   2.5004  323.137   3.0115 -5.533722 3.914253 
1 1 1    8   23    5 o  260.539   1.6894  678.914   8.6865  680.982   13.430  677.426   11.390  260.868   2.5741  260.210   2.1885 0.6575317 3.378750 
1 1 1    8   23    6 o  291.965   2.1427  851.919   11.442  856.569   20.996  849.955   13.646  292.474   3.5895  291.456   2.3411 1.017914 4.285423 
1 1 1    8   23    7 o   24.491   5.1552   6.0156   2.5595   6.0224   3.0490   5.9996   4.7098   24.046   6.2742   24.935   8.1817 -0.8886337 10.31046 
1 1 1    8   23    8 o  423.440   2.7447  1805.44   22.190  1763.80   37.218  1828.41   27.641  419.525   4.4357  427.355   3.2339 -7.830200 5.489452 
1 1 1    8   23    9 o   27.731   5.4771   8.0321   3.0868   7.2175   5.1888   8.4783   3.8402   26.987   8.5702   28.475   6.8224 -1.487432 10.95420 
1 1 1    8   23   10 o   85.834   2.1939   75.454   3.6205   67.047   5.8138   80.779   4.6272   81.824   3.5527   89.844   2.5751 -8.019737 4.387788 
1 1 1    8   23   11 o  133.986   1.8599  178.605   4.7368  183.084   8.1187  176.293   5.8324  135.235   3.0017  132.737   2.1970 2.498550 3.719806 
1 1 1    8   23   12 o   80.578   2.3189   63.259   3.5777   71.005   6.1511   59.299   4.3982   84.191   3.6531   76.964   2.8573 7.226479 4.637816 
1 1 1    8   23   13 o  122.580   1.9381  149.945   4.5019  151.913   7.7436  148.940   5.5330  123.165   3.1436  121.996   2.2677 1.169044 3.876173 
1 1 1    8   23   14 o  141.039   2.6017  192.692   5.5581  209.634   13.613  189.302   6.0887  144.542   4.7091  137.536   2.2135 7.006165 5.203406 
1 1 1    8   23   15 o  131.811   1.9023  173.665   4.7472  174.788   8.1680  173.092   5.8336  132.108   3.0914  131.514   2.2179 0.5945587 3.804693 
1 1 1    8   23   16 o  189.894   2.1883  360.931   8.2950  357.672   11.359  364.654   12.141  188.984   3.0053  190.803   3.1817 -1.818970 4.376655 
1 1 1    8   23   17 o  209.727   1.8934  443.288   7.6074  430.233   12.643  450.698   9.5247  207.252   3.0500  212.203   2.2442 -4.951370 3.786736 
1 1 1    8   23   18 o  162.221   1.8607  264.793   5.7499  259.266   9.6977  267.789   7.1403  160.876   3.0140  163.567   2.1827 -2.691574 3.721362 
1 1 1    8   23   19 o  131.949   1.9364  172.132   4.7898  180.744   8.4890  168.109   5.8014  134.306   3.1603  129.592   2.2384 4.714310 3.872713 
1 1 1    8   23   20 o  120.016   2.6020  146.776   4.9971  140.521   11.042  148.387   5.6039  118.283   4.6674  121.750   2.3014 -3.466896 5.203969 
1 1 1    8   23   21 o  107.903   2.0199  116.685   4.3565  114.729   6.2356  118.549   6.0889  107.016   2.9134  108.790   2.7985 -1.774559 4.039736 
1 1 1    8   23   22 o  121.480   2.0218  147.391   4.8990  153.974   7.2538  141.870   6.6430  123.961   2.9258  119.000   2.7912 4.961044 4.043658 
1 1 1    8   23   23 f   44.852   4.7000   20.109   3.9983   21.081   6.9136   19.620   4.9010   45.582   7.5837   44.122   5.5540 1.460697 9.399930 
1 1 1    8   23   24 o  115.715   2.0496  134.235   4.7382  133.461   6.8540  134.943   6.5575  115.390   2.9699  116.041   2.8255 -0.6518326 4.099269 
1 1 1    8   23   25 o   42.878   6.4766   17.233   4.7815   14.921   5.4667   24.762   9.8644   37.677   7.5209   48.079   10.546 -10.40225 12.95329 
1 1 1    8   23   26 o   88.570   2.5284   78.490   4.4495   81.215   6.7359   76.380   5.9266   89.911   3.7459   87.230   3.3971 2.681534 5.056873 
1 1 1    8   23   27 o   81.546   1.7893   66.619   2.9176   68.167   4.1746   65.141   4.0792   82.472   2.5309   80.621   2.5299 1.851219 3.578507 
1 1 1    8   23   28 o   96.871   1.6595   94.026   3.2112   93.610   4.6520   94.404   4.4381   96.662   2.4063   97.080   2.2858 -0.4180298 3.318922 
1 1 1    8   23   29 o   63.119   2.4893   40.054   3.1424   40.230   4.4418   39.878   4.4463   63.258   3.5109   62.979   3.5300 0.2791443 4.978659 
1 1 1    8   23   30 o  104.845   2.0195  110.762   4.0827  112.025   5.1487  108.623   6.7012  105.704   2.4354  103.986   3.2222 1.718719 4.039006 
1 1 1    8   23   31 o   77.095   2.0873   59.708   3.2144   55.950   4.5208   63.549   4.5713   74.632   3.0287   79.557   2.8730 -4.924782 4.174568 
1 1 1    8   23   32 o   65.366   2.4104   42.669   3.1391   47.874   4.6651   38.362   4.2436   68.985   3.3812   61.747   3.4363 7.238136 4.820853 
1 1 1    8   23   33 o  124.344   1.7490  155.049   4.3291  153.829   5.8352  156.543   6.4564  123.821   2.3563  124.867   2.5853 -1.045364 3.498024 
1 1 1    8   23   34 o   21.465   5.0865   4.2701   2.7091   6.6467   3.8368   1.9073   3.8256   24.992   7.2519   17.938   7.1345 7.053825 10.17310 
1 1 1    8   23   35 o   72.319   2.2288   52.899   3.2143   48.727   4.5754   56.964   4.5165   69.468   3.2932   75.171   3.0042 -5.703590 4.457610 
1 1 1    8   23   36 o   48.872   3.6566   23.699   3.3581   27.055   6.0173   22.181   4.0470   51.101   5.8876   46.643   4.3383 4.458447 7.313288 
1 1 1    8   23   37 o  116.445   1.7124  136.437   3.9807  138.760   5.8281  134.405   5.4501  117.352   2.4832  115.538   2.3586 1.813744 3.424750 
1 1 1    8   23   38 o   32.983   5.1266   11.768   3.2497   10.326   4.1992   13.919   5.1311   30.569   7.0135   35.397   7.4792 -4.828230 10.25316 
1 1 1    8   23   39 o   24.929   5.6715   6.8760   3.2099   6.6064   4.6083   7.1300   4.4736   24.566   8.0931   25.293   7.9476 -0.7271595 11.34298 
1 1 1    8   23   40 o   30.289   6.1264   9.7000   4.0348   16.282   6.4796   5.5317   5.1566   37.255   8.8216   23.324   8.5035 13.93052 12.25274 
1 1 1    8   23   41 o   27.201   7.1264   8.3161   4.5173   7.1292   10.745   8.5710   4.9787   27.458   11.538   26.944   8.3680 0.5133648 14.25283 
1 1 1    8   23   42 o   25.481   6.4843   7.8578   4.3127  -1.4160   10.407   9.7808   4.7388   22.301   10.224   28.662   7.9780 -6.361311 12.96867 
1 1 1    8   23   43 f   26.630   7.6730   8.0744   6.6608   3.7012   9.9456   11.631   8.9695   23.972   10.585   29.287   11.111 -5.314436 15.34593 
1 1 1    8   23   44 f   20.438   6.6436  -0.9982   6.3327   2.7251   8.9032  -4.8108   9.0093   22.186   9.8820   18.691   8.8824 3.494896 13.28724 
1 1 1    8   23   45 o   31.478   7.7986   14.094   6.8558   24.084   9.8264   4.6194   9.5698   39.497   11.652   23.459   10.368 16.03724 15.59715 
1 1 1    8   23   46 o   22.053   7.0188   2.7569   6.5331   1.6278   9.1520   3.9300   9.3288   21.389   9.7314   22.717   10.117 -1.327860 14.03759 
1 1 1    8   24    0 o   75.496   2.2653   57.351   3.4032   60.848   4.8387   53.928   4.7873   77.798   3.1207   73.194   3.2845 0.000000 0.000000 
1 1 1    8   24    1 o   52.994   2.0457   28.110   2.1678   28.732   3.0716   27.493   3.0600   53.579   2.8665   52.409   2.9193 1.169178 4.091329 
1 1 1    8   24    2 o  148.717   1.3458  220.963   3.9812  223.985   5.9674  218.540   5.3444  149.629   1.9941  147.805   1.8079 1.824417 2.691654 
1 1 1    8   24    3 o  140.025   1.4582  196.311   3.9530  195.560   6.4523  196.763   5.0016  139.802   2.3077  140.248   1.7831 -0.4458466 2.916305 
1 1 1    8   24    4 o  277.678   2.1020  772.505   10.638  770.085   19.597  773.516   12.667  277.314   3.5334  278.042   2.2778 -0.7281494 4.203993 
1 1 1    8   24    5 o   64.058   1.7298   41.054   2.2137   43.686   3.1601   38.517   3.1020   66.075   2.3913   62.041   2.5000 4.033722 3.459505 
1 1 1    8   24    6 o  345.079   2.0409  1191.35   13.907  1188.48   18.260  1195.32   21.460  344.608   2.6493  345.549   3.1053 -0.9402771 4.081878 
1 1 1    8   24    7 o  207.238   1.6402  430.724   6.7808  461.949   9.5291  398.694   9.6510  214.870   2.2174  199.607   2.4175 15.26317 3.280435 
1 1 1    8   24    8 o  243.881   2.3232   0.0000   0.0000  ?   ?   595.157   11.332  ?   ?   243.881   2.3232      ?      ? 
1 1 1    8   24    9 o   59.377   2.8749   36.817   3.2005   30.663   5.3129   40.323   4.0097   55.294   4.8042   63.461   3.1592 -8.166641 5.749866 
1 1 1    8   24   10 o  168.629   1.7980  285.410   5.8067  281.798   9.7008  287.427   7.2487  167.773   2.8910  169.484   2.1385 -1.710800 3.595985 
1 1 1    8   24   11 o  220.459   1.8900  486.019   7.9014  488.135   13.541  484.927   9.7293  220.786   3.0666  220.132   2.2099 0.6540375 3.779938 
1 1 1    8   24   12 o   62.079   2.9220   38.239   3.4167   39.819   5.9873   37.476   4.1606   62.994   4.7523   61.164   3.4012 1.830074 5.844048 
1 1 1    8   24   13 o  257.824   2.0239  671.151   9.9914  645.950   16.587  685.503   12.517  253.943   3.2658  261.704   2.3915 -7.760513 4.047812 
1 1 1    8   24   14 o  145.523   2.1643   0.0000   0.0000  ?   ?   211.927   6.2990  ?   ?   145.523   2.1643      ?      ? 
1 1 1    8   24   15 o  206.182   1.9829  422.229   7.9608  440.495   12.942  411.110   10.097  209.712   3.0856  202.652   2.4912 7.059021 3.965707 
1 1 1    8   24   16 o  183.049   2.0350  335.652   7.3804  335.089   11.226  336.081   9.7948  182.894   3.0690  183.203   2.6732 -0.3091431 4.069949 
1 1 1    8   24   17 o  257.565   2.0439  663.558   9.9440  667.379   17.184  661.635   12.193  258.052   3.3296  257.079   2.3714 0.9731750 4.087788 
1 1 1    8   24   18 o   57.762   3.8915   34.911   3.7038   31.190   7.7151   36.025   4.2222   55.579   6.9407   59.946   3.5216 -4.367565 7.783000 
1 1 1    8   24   19 o   67.425   3.7859   46.897   3.9905   43.843   9.0289   47.638   4.4486   65.903   6.8502   68.948   3.2261 -3.045242 7.571855 
1 1 1    8   24   20 o  197.345   1.9123  387.755   7.1116  396.955   12.402  383.248   8.6806  199.028   3.1155  195.663   2.2183 3.365051 3.824559 
1 1 1    8   24   21 o  136.182   1.9344  182.919   4.9817  194.525   8.7015  177.260   6.0760  139.309   3.1231  133.055   2.2833 6.253326 3.868730 
1 1 1    8   24   22 o  233.652   2.1211  547.555   9.7042  545.386   15.362  548.996   12.518  233.211   3.2937  234.092   2.6737 -0.8810425 4.242296 
1 1 1    8   24   23 o   87.084   2.5114   76.734   4.3357   69.374   6.3615   83.117   5.9248   83.128   3.8263   91.039   3.2540 -7.911392 5.022890 
1 1 1    8   24   24 o  110.922   2.1007  123.199   4.6417  125.139   6.9025  121.598   6.2713  111.706   3.0896  110.138   2.8470 1.568115 4.201337 
1 1 1    8   24   25 o   31.472   6.1546   10.493   4.1968   14.295   5.7681   6.2172   6.1177   36.716   8.0738   26.228   9.2915 10.48850 12.30923 
1 1 1    8   24   26 o   69.638   3.1945   46.535   4.3368   60.234   7.1719   38.639   5.4451   77.323   4.6376   61.953   4.3946 15.36980 6.389030 
1 1 1    8   24   27 o  104.384   2.3422  110.058   4.8542   96.458   6.9473  123.032   6.7854   98.016   3.5440  110.753   3.0633 -12.73772 4.684409 
1 1 1    8   24   28 o  113.003   2.1493  127.648   4.5375  126.663   5.4994  129.748   8.0308  112.401   2.4463  113.604   3.5345 -1.203438 4.298551 
1 1 1    8   24   29 o   82.388   1.8964   68.180   3.1202   65.848   4.4848   70.368   4.3438   81.012   2.7680   83.764   2.5929 -2.751434 3.792731 
1 1 1    8   24   30 o   70.291   2.1292   49.659   2.9887   50.266   4.1279   48.990   4.3328   70.753   2.9171   69.830   3.1024 0.9225311 4.258462 
1 1 1    8   24   31 o   71.016   2.6633   50.172   3.7291   47.297   4.8258   54.432   5.8753   68.555   3.5196   73.476   3.9981 -4.921547 5.326566 
1 1 1    8   24   32 o   58.794   2.5473   34.814   2.9945   33.788   4.1936   35.882   4.2775   57.908   3.6209   59.680   3.5837 -1.771912 5.094503 
1 1 1    8   24   33 o   31.616   4.5899   10.292   2.8636   6.6206   3.8253   14.973   4.3190   24.973   7.2393   38.259   5.6444 -13.28630 9.179760 
1 1 1    8   24   34 o   65.342   2.3572   43.087   3.0788   45.163   4.4098   41.113   4.3004   66.884   3.2966   63.801   3.3702 3.082985 4.714470 
1 1 1    8   24   35 o   45.243   3.1645   21.037   2.8258   17.169   3.9902   24.930   4.0025   40.956   4.8713   49.530   4.0405 -8.574722 6.328918 
1 1 1    8   24   36 o   46.174   3.2791   21.838   3.0251   23.121   4.3073   20.590   4.2496   47.537   4.5305   44.811   4.7417 2.725796 6.558145 
1 1 1    8   24   37 o  107.084   2.0902  114.278   4.1923  121.173   7.4513  111.084   5.0711  109.198   3.4119  104.971   2.4155 4.226463 4.180334 
1 1 1    8   24   38 o   65.657   2.7002   44.066   3.5404   47.553   5.0923   40.803   4.9256   68.202   3.7332   63.112   3.9022 5.089478 5.400418 
1 1 1    8   24   39 o   81.089   2.9720   69.869   4.1875   62.865   8.0563   72.462   4.9017   77.624   5.1894   84.555   2.8985 -6.931305 5.943979 
1 1 1    8   24   40 o   55.377   5.1588   0.0000   0.0000  ?   ?    32.337   5.7136  ?   ?    55.377   5.1588      ?      ? 
1 1 1    8   24   41 o   19.787   9.2181   0.0000   0.0000  ?   ?   -3.8261   8.8880  ?   ?    19.787   9.2181      ?      ? 
1 1 1    8   24   42 f   23.084   7.1990   1.7157   6.5161   6.7027   9.9263  -2.0607   8.6378   26.076   11.030   20.092   9.2548 5.984598 14.39801 
1 1 1    8   24   43 o   22.370   6.9726   2.7424   6.2286  -1.0373   9.2987   5.8184   8.3885   20.697   9.5597   24.043   10.153 -3.345375 13.94520 
1 1 1    8   24   44 f   32.347   8.1440   16.324   6.7416   18.859   9.3935   13.632   9.6812   34.839   11.555   29.855   11.480 4.984562 16.28806 
1 1 1    8   24   45 o   18.877   6.3107  -4.2141   6.4050  -0.1060   8.9062  -8.6148   9.2178   20.407   9.3991   17.347   8.4237 3.060486 12.62147 
1 1 1    8   24   46 o   25.629   7.6249   9.9466   6.6933   12.098   9.4838   7.8115   9.4478   27.076   11.054   24.182   10.506 2.894304 15.24971 
1 1 1    8   25    0 o   89.771   2.0499   80.875   3.6706   77.893   5.1627   83.923   5.2199   88.089   2.9376   91.454   2.8600 0.000000 0.000000 
1 1 1    8   25    1 o  321.129   1.8993  1032.25   12.103  1030.85   18.287  1033.34   16.145  320.918   2.8492  321.339   2.5121 -0.4208984 3.798512 
1 1 1    8   25    2 o  103.041   1.3025  106.054   2.6791  103.741   3.6621  108.719   3.9299  101.834   1.7981  104.247   1.8849 -2.412956 2.604953 
1 1 1    8   25    3 o  382.939   2.2270  1465.96   16.797  1480.53   26.194  1455.79   21.890  384.515   3.4061  381.364   2.8699 3.151001 4.454026 
1 1 1    8   25    4 o  171.888   1.5523  293.448   5.0568  302.397   8.7320  288.932   6.2027  173.830   2.5116  169.946   1.8249 3.884048 3.104618 
1 1 1    8   25    5 o  207.148   1.3700  429.014   5.6736  438.984   8.1706  419.730   7.8845  209.470   1.9503  204.826   1.9247 4.643906 2.740089 
1 1 1    8   25    6 o  164.180   1.8180  262.657   5.0580  256.637   5.7496  283.262   10.637  160.165   1.7949  168.195   3.1621 -8.029251 3.636003 
1 1 1    8   25    7 o   79.232   1.7208   63.311   2.6330   64.757   3.3374   60.926   4.2849   80.448   2.0743   78.015   2.7462 2.433220 3.441566 
1 1 1    8   25    8 o  139.929   1.7794  197.998   4.7726  188.740   7.8838  203.354   5.9960  137.301   2.8710  142.557   2.1030 -5.255798 3.558859 
1 1 1    8   25    9 o  262.265   2.0133  686.962   10.034  694.148   17.147  683.220   12.373  263.256   3.2567  261.274   2.3679 1.982117 4.026536 
1 1 1    8   25   10 o   53.920   3.1992   29.833   3.2435   27.132   5.5033   31.270   4.0149   51.976   5.2941   55.864   3.5935 -3.888107 6.398475 
1 1 1    8   25   11 o   59.438   3.0511   36.624   3.4055   31.742   5.7084   39.322   4.2433   56.226   5.0763   62.650   3.3865 -6.424488 6.102221 
1 1 1    8   25   12 o   95.354   2.1876   92.270   3.9194   87.474   6.7402   94.721   4.8177   93.430   3.6071   97.277   2.4763 -3.846542 4.375281 
1 1 1    8   25   13 f   48.998   5.3163   25.352   3.9643   23.498   8.8474   25.818   4.4343   47.265   9.6928   50.731   4.3705 -3.465370 10.63256 
1 1 1    8   25   14 o  104.882   2.0970  106.794   4.1663  120.592   7.3418  100.240   5.0599  109.702   3.3462  100.061   2.5284 9.641098 4.194072 
1 1 1    8   25   15 o  112.313   2.1605  125.976   4.8336  130.620   7.2163  122.197   6.5095  114.177   3.1601  110.448   2.9469 3.728867 4.320944 
1 1 1    8   25   16 o  139.619   1.8996  196.299   5.0985  191.249   8.4158  199.227   6.4083  138.164   3.0456  141.074   2.2713 -2.910538 3.799238 
1 1 1    8   25   17 o  257.483   2.5970  648.275   10.768  692.833   24.247  637.328   12.019  262.655   4.6158  252.310   2.3817 10.34544 5.194068 
1 1 1    8   25   18 o  134.672   1.9933  181.621   5.0531  181.790   8.7825  181.537   6.1782  134.682   3.2604  134.663   2.2940 0.1945496E-01 3.986573 
1 1 1    8   25   19 o  232.505   1.9865  541.019   8.7836  543.267   14.963  539.838   10.850  232.809   3.2136  232.201   2.3362 0.6084290 3.973084 
1 1 1    8   25   20 o  105.205   2.1599  110.056   4.3571  114.000   7.3439  107.914   5.4126  106.615   3.4441  103.795   2.6074 2.820511 4.319771 
1 1 1    8   25   21 f  133.099   2.0298  178.675   5.0964  174.049   8.7583  181.043   6.2666  131.740   3.3241  134.458   2.3303 -2.718155 4.059544 
1 1 1    8   25   22 o  104.130   2.8671  103.987   4.8254  117.425   10.948  100.747   5.3758  107.985   5.0690  100.274   2.6805 7.710388 5.734122 
1 1 1    8   25   23 o  149.864   2.0988  224.607   6.1892  228.428   9.6979  221.982   8.0393  150.902   3.2133  148.826   2.7009 2.076248 4.197628 
1 1 1    8   25   24 o   72.979   4.4079   57.417   5.2951   60.474   6.0747   47.747   10.804   77.567   3.9158   68.391   7.8984 9.175751 8.815797 
1 1 1    8   25   25 o   42.810   4.7789   18.980   3.9747   17.465   5.7825   20.337   5.4724   40.811   7.3529   44.809   6.1064 -3.997536 9.557866 
1 1 1    8   25   26 o  187.968   1.9108  353.043   7.1629  368.096   10.618  340.470   9.7037  191.622   2.7705  184.314   2.6324 7.308960 3.821662 
1 1 1    8   25   27 o   88.441   2.7320   78.520   4.8248   75.383   6.6008   82.119   7.0699   86.557   3.8130   90.326   3.9135 -3.769264 5.463937 
1 1 1    8   25   28 o  112.191   2.4579  127.257   5.3782  123.122   8.5411  129.974   6.9232  110.604   3.8611  113.778   3.0424 -3.174400 4.915738 
1 1 1    8   25   29 o   24.481   5.4539   5.9054   2.8518   5.4343   3.4890   6.8535   4.9498   22.959   6.9801   26.003   8.3820 -3.043961 10.90781 
1 1 1    8   25   30 o   62.123   2.3288   38.834   2.8886   36.083   4.0696   41.627   4.1007   59.893   3.3974   64.353   3.1861 -4.459476 4.657630 
1 1 1    8   25   31 o   93.741   1.8327   88.161   3.4348   84.904   4.8020   91.573   4.9150   91.966   2.6107   95.515   2.5729 -3.548721 3.665477 
1 1 1    8   25   32 o   17.869   5.0140   1.1631   2.9667   4.0622   3.7317  -3.8166   4.8907   20.811   7.2681   14.927   6.9092 5.884206 10.02806 
1 1 1    8   25   33 o   64.180   2.4398   41.531   3.1158   36.044   4.3030   47.579   4.5175   59.703   3.6037   68.657   3.2899 -8.954117 4.879541 
1 1 1    8   25   34 o   84.839   1.9478   72.497   3.3050   72.896   4.6740   72.098   4.6739   85.074   2.7470   84.604   2.7622 0.4702072 3.895653 
1 1 1    8   25   35 o   50.970   2.8335   26.354   2.8776   29.724   4.1850   23.332   3.9632   54.081   3.8692   47.859   4.1405 6.222305 5.666953 
1 1 1    8   25   36 o   39.740   3.4659   16.196   2.7422   17.621   4.1253   15.067   3.6705   41.269   4.9981   38.211   4.8030 3.058498 6.931836 
1 1 1    8   25   37 o   22.933   5.5052   4.3403   3.1452   1.3345   3.9839   9.3136   5.1245   17.210   7.1156   28.656   8.4022 -11.44605 11.01042 
1 1 1    8   25   38 o   21.860   5.8415   4.3717   3.5895  -0.4090   6.7784   6.2348   4.2316   19.792   8.7392   23.928   7.7537 -4.136070 11.68306 
1 1 1    8   25   39 o   20.729   6.2712   2.3295   4.1037  -6.4973   10.587   3.8904   4.4517   20.850   9.8025   20.607   7.8247 0.2432652 12.54248 
1 1 1    8   25   40 o   25.311   10.611   0.0000   0.0000  ?   ?    5.4916   9.0522  ?   ?    25.311   10.611      ?      ? 
1 1 1    8   25   41 o   21.528   6.8643  -0.0023   6.2666  -3.4115   9.9957   2.2053   8.0436   20.945   9.7647   22.112   9.6501 -1.166721 13.72858 
1 1 1    8   25   42 o   27.033   7.6438   8.5962   6.4184   13.394   9.3521   4.3245   8.8247   30.565   11.405   23.502   10.181 7.063807 15.28761 
1 1 1    8   25   43 o   20.270   6.5332  -2.5158   6.1459   6.2886   9.0102 -10.1763   8.4045   24.402   10.422   16.138   7.8818 8.263689 13.06642 
1 1 1    8   25   44 o   22.333   7.0315   2.8401   6.5019   6.6781   8.8913  -1.5713   9.5322   24.383   10.381   20.284   9.4870 4.099218 14.06305 
1 1 1    8   25   45 o   27.031   7.2906   6.7281   6.6446  -6.1248   9.1262   21.228   9.6933   17.983   8.6512   36.079   11.738 -18.09567 14.58127 
1 1 1    8   26    0 f   29.294   4.8666   10.109   2.3970   8.7611   3.8468   10.964   3.0647   26.349   8.3285   32.240   5.0370 0.000000 0.000000 
1 1 1    8   26    1 o  243.288   1.5871  593.170   7.6920  602.616   10.470  582.093   11.338  245.404   2.1333  241.172   2.3506 4.231552 3.174275 
1 1 1    8   26    2 o  161.663   1.2907  261.467   4.1729  260.658   5.8747  262.291   5.9285  161.411   1.8198  161.915   1.8308 -0.5043640 2.581335 
1 1 1    8   26    3 o   96.699   1.6177   93.671   3.0134   93.233   4.9779   93.924   3.7859   96.511   2.5789   96.888   1.9537 -0.3771057 3.235435 
1 1 1    8   26    4 o   93.494   1.3363   87.087   2.4931   93.180   3.6796   81.916   3.3897   96.504   1.9064   90.484   1.8731 6.020355 2.672655 
1 1 1    8   26    5 o  302.293   2.1168  904.812   11.862  888.294   14.242  942.213   21.431  297.914   2.3903  306.673   3.4942 -8.758301 4.233562 
1 1 1    8   26    6 o   81.407   1.4151   66.186   2.3018   69.642   3.3411   63.063   3.1756   83.426   2.0025   79.388   2.0000 4.037918 2.830198 
1 1 1    8   26    7 o  197.415   1.4941  389.476   5.8932  379.096   8.1160  401.054   8.5711  194.638   2.0849  200.192   2.1407 -5.553894 2.988231 
1 1 1    8   26    8 o  101.358   1.9978  104.091   3.8941   98.248   6.3663  107.584   4.9223   99.040   3.2140  103.677   2.3739 -4.637032 3.995632 
1 1 1    8   26    9 f  182.950   1.7926  336.216   6.2941  330.864   10.456  339.258   7.8820  181.777   2.8761  184.123   2.1404 -2.345459 3.585184 
1 1 1    8   26   10 o  111.752   1.9719  125.199   4.1813  124.548   7.1404  125.539   5.1582  111.508   3.2017  111.996   2.3029 -0.4876480 3.943884 
1 1 1    8   26   11 o  287.603   2.2432  831.193   12.701  813.362   19.677  843.929   16.629  284.904   3.4532  290.301   2.8641 -5.396423 4.486387 
1 1 1    8   26   12 o  172.937   1.9312  294.472   6.4744  319.399   10.733  280.216   8.1174  178.569   3.0054  167.306   2.4259 11.26315 3.862345 
1 1 1    8   26   13 o  279.081   2.8002  789.458   12.516  767.550   27.731  795.063   14.026  276.365   5.0172  281.797   2.4887 -5.432343 5.600492 
1 1 1    8   26   14 o  273.165   2.2148  742.051   11.807  772.871   19.068  722.885   15.037  277.676   3.4336  268.653   2.7986 9.022644 4.429592 
1 1 1    8   26   15 o  257.992   2.1723  668.470   11.153  649.428   16.489  684.526   15.141  254.570   3.2386  261.414   2.8960 -6.843582 4.344574 
1 1 1    8   26   16 o  284.847   2.7053  823.657   12.871  795.795   26.882  831.945   14.661  281.448   4.7756  288.246   2.5431 -6.797241 5.410539 
1 1 1    8   26   17 o  153.973   1.8792  236.952   5.5233  239.065   9.3449  235.817   6.8473  154.465   3.0249  153.481   2.2307 0.9840088 3.758451 
1 1 1    8   26   18 o  138.235   1.9646  190.502   5.1089  194.191   8.9300  188.707   6.2290  139.183   3.2080  137.287   2.2686 1.895996 3.929107 
1 1 1    8   26   19 o  109.234   2.1250  119.705   4.3728  119.252   7.5794  119.932   5.3536  109.036   3.4756  109.431   2.4461 -0.3943710 4.250092 
1 1 1    8   26   20 o  114.907   2.0996  132.652   4.5009  131.471   7.9387  133.211   5.4639  114.481   3.4673  115.332   2.3688 -0.8517914 4.199170 
1 1 1    8   26   21 o  111.657   2.1687  126.042   4.6446  121.255   7.6789  128.804   5.8325  109.928   3.4927  113.386   2.5720 -3.458771 4.337492 
1 1 1    8   26   22 o  173.731   1.9559  304.093   6.4787  297.349   10.901  307.776   8.0560  172.171   3.1657  175.292   2.2979 -3.121323 3.911724 
1 1 1    8   26   23 o  140.522   2.1544  198.427   5.9676  196.043   9.2288  200.140   7.8233  139.757   3.3017  141.287   2.7686 -1.530273 4.308873 
1 1 1    8   26   24 o  154.003   2.2008  238.072   6.7183  237.034   10.191  238.869   8.9346  153.672   3.3159  154.334   2.8946 -0.6620026 4.401564 
1 1 1    8   26   25 o   61.115   3.3670   37.904   4.0711   35.417   6.1036   39.898   5.4643   59.257   5.1501   62.972   4.3386 -3.715176 6.734018 
1 1 1    8   26   26 f  127.343   2.2646  163.054   5.7352  164.606   7.7323  161.155   8.5509  128.049   3.0193  126.638   3.3761 1.411140 4.529261 
1 1 1    8   26   27 o   71.507   3.2288   52.197   4.5291   48.110   6.9654   55.191   5.9614   68.982   5.0487   74.031   4.0263 -5.049629 6.457581 
1 1 1    8   26   28 o   24.586   6.0789   5.6465   3.6965   6.2419   5.0846   4.9790   5.3836   25.254   8.5010   23.918   8.6917 1.335613 12.15783 
1 1 1    8   26   29 o   52.760   3.8830   28.193   4.0590   28.766   6.2033   27.764   5.3676   53.177   5.8327   52.343   5.1274 0.8339386 7.765985 
1 1 1    8   26   30 o   18.761   5.3984   1.6744   3.0224   1.8345   3.6697   1.3368   5.3288   17.675   7.0009   19.848   8.2193 -2.172802 10.79674 
1 1 1    8   26   31 o  109.992   1.8906  122.064   4.0421  123.752   5.1627  119.389   6.4975  111.043   2.3246  108.942   2.9821 2.101685 3.781114 
1 1 1    8   26   32 o   50.047   3.0652   25.973   2.9983   29.040   4.0069   22.072   4.5197   53.573   3.7396   46.520   4.8577 7.053062 6.130441 
1 1 1    8   26   33 o   21.978   5.5330   4.1678   2.9677   3.0714   3.6830   6.1976   5.0111   19.194   7.1578   24.763   8.4394 -5.569439 11.06607 
1 1 1    8   26   34 o   29.834   4.6612   9.6126   2.7266   7.2666   3.7581   12.220   3.9620   25.840   7.0696   33.829   6.0768 -7.988436 9.322375 
1 1 1    8   26   35 o   54.051   2.6068   29.771   2.8147   28.340   4.0004   31.174   3.9611   52.735   3.7929   55.366   3.5771 -2.631393 5.213631 
1 1 1    8   26   36 o   67.866   2.9304   47.384   3.8496   46.247   6.2402   48.083   4.8913   66.997   4.6571   68.736   3.5581 -1.739120 5.860755 
1 1 1    8   26   37 o   16.960   7.9513  -5.2941   6.8196  -5.2941   6.8196  ?   ?    16.960   7.9513  ?   ?       ?      ? 
1 1 1    8   26   38 o   30.556   6.9906   0.0000   0.0000  ?   ?    10.490   4.1815  ?   ?    30.556   6.9906      ?      ? 
1 1 1    8   26   39 o   19.874   6.5546  -4.1872   6.3760  -4.1137   9.1551  -4.2564   8.8851   20.054   9.3476   19.694   9.1910 0.3600922 13.10927 
1 1 1    8   26   40 f   29.669   7.8922   10.717   6.8248   4.1028   10.218   16.045   9.1705   25.028   10.900   34.310   11.417 -9.281668 15.78441 
1 1 1    8   26   41 o   39.592   7.5037   22.532   6.7425   11.897   10.081   31.139   9.0696   29.557   11.636   49.627   9.4772 -20.06934 15.00737 
1 1 1    8   26   42 o   28.266   7.5103   10.032   6.2882   2.7963   8.7174   17.881   9.0793   22.145   9.8273   34.388   11.360 -12.24263 15.02059 
1 1 1    8   26   43 o   24.270   7.3042   6.0050   6.2506   9.3176   9.2219   3.1899   8.5013   26.467   10.868   22.073   9.7613 4.394739 14.60842 
1 1 1    8   26   44 o   23.525   7.2698   5.0373   6.4788   2.6865   8.7210   7.9326   9.6784   21.726   9.7259   25.324   10.808 -3.597954 14.53968 
1 1 1    8   26   45 o   30.202   7.6809   14.740   6.6588   5.3104   9.0408   25.921   9.8442   22.129   9.9044   38.276   11.742 -16.14674 15.36173 
1 1 1    8   27    0 o  159.727   1.8323  255.498   5.8487  253.144   8.3280  257.789   8.2158  158.998   2.6205  160.456   2.5616 0.000000 0.000000 
1 1 1    8   27    1 o  176.348   1.3213  311.092   4.6597  306.484   6.5335  315.863   6.6476  175.019   1.8665  177.677   1.8707 -2.657547 2.642609 
1 1 1    8   27    2 o   27.786   3.6677   7.9796   1.9652   5.3955   2.7183   10.809   2.8444   22.744   5.9195   32.829   4.3322 -10.08467 7.335399 
1 1 1    8   27    3 o   92.567   1.6053   85.699   2.9651   86.566   4.3536   84.948   4.0494   93.001   2.3406   92.132   2.1976 0.8683014 3.210616 
1 1 1    8   27    4 o  243.941   1.5029  595.422   7.3321  605.474   10.432  585.607   10.308  245.976   2.1205  241.906   2.1305 4.069992 3.005893 
1 1 1    8   27    5 o  154.360   1.8512  241.757   4.8825  244.823   5.6198  232.317   9.8605  156.428   1.7963  152.293   3.2373 4.135559 3.702308 
1 1 1    8   27    6 o  179.364   1.3161  321.822   4.7207  326.362   6.7431  317.458   6.6111  180.604   1.8668  178.124   1.8558 2.480057 2.632274 
1 1 1    8   27    7 o   95.924   1.3721   92.255   2.6244   89.343   3.8278   94.839   3.6051   94.489   2.0255   97.358   1.8515 -2.868317 2.744216 
1 1 1    8   27    8 o  289.683   2.1337  839.388   11.739  843.924   20.060  837.026   14.477  290.207   3.4561  289.159   2.5033 1.047821 4.267429 
1 1 1    8   27    9 o  193.828   1.8314  374.727   6.7519  380.740   11.531  371.589   8.3292  194.971   2.9570  192.685   2.1614 2.286270 3.662703 
1 1 1    8   27   10 o   48.712   3.5072   23.846   3.3889   23.801   5.1281   23.880   4.5153   48.657   5.2697   48.767   4.6295 -0.1106339 7.014393 
1 1 1    8   27   11 f  151.868   1.8280  230.909   5.3087  231.075   8.9292  230.818   6.6023  151.881   2.9395  151.855   2.1739 0.2569580E-01 3.656027 
1 1 1    8   27   12 o  201.294   2.5543  407.842   8.0712  403.700   18.449  408.823   8.9758  200.495   4.6008  202.093   2.2207 -1.598083 5.108686 
1 1 1    8   27   13 o  160.911   1.8561  255.346   5.6686  271.631   9.8283  247.228   6.9392  164.665   2.9843  157.158   2.2077 7.506805 3.712164 
1 1 1    8   27   14 o  158.002   2.4269  250.199   7.0866  250.357   12.749  250.128   8.5247  157.967   4.0355  158.038   2.6971 -0.7122803E-01 4.853771 
1 1 1    8   27   15 o  195.572   2.2277   0.0000   0.0000  ?   ?   382.888   8.7135  ?   ?   195.572   2.2277      ?      ? 
1 1 1    8   27   16 o  107.152   2.1454  117.445   4.3572  107.268   7.2835  123.116   5.4375  103.422   3.5212  110.881   2.4519 -7.458351 4.290828 
1 1 1    8   27   17 o  152.195   1.9054  232.418   5.5558  230.754   9.2864  233.346   6.9336  151.730   3.0602  152.659   2.2709 -0.9292297 3.810741 
1 1 1    8   27   18 o   99.351   2.2593   95.741   4.2576  109.008   7.4930   89.415   5.1740  104.234   3.5944   94.468   2.7385 9.765228 4.518686 
1 1 1    8   27   19 f  145.219   1.9687  212.157   5.4465  208.563   9.1929  214.101   6.7609  144.221   3.1871  146.217   2.3119 -1.996475 3.937345 
1 1 1    8   27   20 o   66.353   3.0373   45.028   3.8249   41.748   6.4015   46.849   4.7700   64.380   4.9716   68.325   3.4907 -3.944405 6.074677 
1 1 1    8   27   21 o  149.844   2.6096  232.137   6.2999  214.323   13.658  236.951   7.1003  145.888   4.6810  153.801   2.3083 -7.913467 5.219207 
1 1 1    8   27   22 o  139.945   2.1907  196.176   6.0066  198.094   9.5229  194.909   7.7407  140.467   3.3898  139.424   2.7760 1.042664 4.381367 
1 1 1    8   27   23 o   33.156   6.4261   11.145   4.7930   4.5055   6.6916   18.140   6.8685   24.958   9.5592   41.354   8.5907 -16.39577 12.85220 
1 1 1    8   27   24 o  164.560   2.0469  271.621   6.3503  271.395   10.998  271.734   7.7781  164.431   3.3441  164.689   2.3615 -0.2580414 4.093847 
1 1 1    8   27   25 o   18.871   5.7533  -0.6236   4.0492  -4.3754   6.5303   1.7198   5.1611   17.705   8.1098   20.036   8.1629 -2.331242 11.50659 
1 1 1    8   27   26 o  107.377   2.5089  115.843   5.2891  116.388   8.3214  115.473   6.8510  107.533   3.8692  107.221   3.1948 0.3128052 5.017718 
1 1 1    8   27   27 o   94.361   3.3342   90.999   5.3925   88.019   10.838   91.980   6.2165   93.060   5.8234   95.663   3.2492 -2.602493 6.668479 
1 1 1    8   27   28 o   84.516   2.7022   71.744   4.5522   74.492   6.7682   69.473   6.1515   85.971   3.9363   83.061   3.7030 2.909554 5.404319 
1 1 1    8   27   29 o  158.276   1.9931  251.111   6.2803  256.805   9.3855  246.494   8.4512  159.868   2.9354  156.684   2.6969 3.183823 3.986216 
1 1 1    8   27   30 o   58.239   3.6193   34.865   4.1664   31.322   6.1714   37.833   5.6476   55.400   5.5698   61.078   4.6233 -5.678082 7.238649 
1 1 1    8   27   31 o   69.939   3.0978   50.077   4.2972   44.055   6.1963   55.658   5.9647   65.770   4.7105   74.107   4.0243 -8.337227 6.195522 
1 1 1    8   27   32 o   32.037   4.8623   12.292   3.0168   15.689   3.7727   6.2702   5.0239   39.196   4.8126   24.879   8.4501 14.31717 9.724503 
1 1 1    8   27   33 o   37.763   3.6610   14.663   2.7571   13.250   3.8512   16.147   3.9488   35.858   5.3701   39.667   4.9775 -3.808662 7.322089 
1 1 1    8   27   34 o   59.342   3.3916   33.550   3.5071   31.016   4.0026   41.925   7.2768   55.237   3.6232   63.447   5.7345 -8.210091 6.783249 
1 1 1    8   27   35 o   62.643   3.2012   41.395   3.8435   36.117   6.1562   44.766   4.9202   59.004   5.2168   66.283   3.7115 -7.279324 6.402374 
1 1 1    8   27   36 o   18.335   5.4503   0.1351   3.3239   4.2733   5.6727  -2.0285   4.1018   22.397   8.7513   14.272   6.4990 8.125559 10.90054 
1 1 1    8   27   37 o   20.871   6.8101  -3.8550   6.5828  -5.5696   10.245  -2.6494   8.5908   21.117   9.8606   20.625   9.3957 0.4914036 13.62020 
1 1 1    8   27   38 o   34.311   6.3373   16.254   5.3583   1.5007   9.9383   22.300   6.3622   23.709   10.511   44.912   7.0830 -21.20221 12.67465 
1 1 1    8   27   39 o   54.061   8.9962   0.0000   0.0000  ?   ?    34.718   9.7269  ?   ?    54.061   8.9962      ?      ? 
1 1 1    8   27   40 o   22.395   7.0210   0.0873   6.2698   7.5341   9.9493  -4.8180   8.0750   26.613   11.139   18.178   8.5505 8.434488 14.04203 
1 1 1    8   27   41 o   44.343   7.5158   27.583   6.7165   21.061   9.5006   34.100   9.4965   37.494   11.542   51.192   9.6291 -13.69841 15.03150 
1 1 1    8   27   42 o   28.367   7.3975   9.1292   6.4574  -1.2328   8.9031   20.631   9.3798   20.068   9.3014   36.667   11.506 -16.59945 14.79503 
1 1 1    8   27   43 o   20.902   6.7248   0.9980   6.1762   2.7380   8.9866  -0.5596   8.5025   21.933   9.8443   19.871   9.1641 2.061663 13.44954 
1 1 1    8   27   44 o   18.214   6.1588  -4.8958   6.3590  -7.8514   8.6797  -1.4713   9.3429   16.763   8.1510   19.664   9.2349 -2.900763 12.31754 
1 1 1    8   28    0 o  234.089   2.7726  555.849   11.739  533.299   21.660  565.228   13.969  230.574   4.7013  237.604   2.9405 0.000000 0.000000 
1 1 1    8   28    1 o  130.388   1.2947  169.906   3.3738  175.350   4.8861  164.945   4.6641  132.382   1.8454  128.395   1.8163 3.986542 2.589338 
1 1 1    8   28    2 o  137.802   1.2857  189.845   3.5418  184.844   4.9184  195.231   5.1044  135.919   1.8093  139.685   1.8271 -3.765778 2.571359 
1 1 1    8   28    3 o   78.649   1.6858   61.259   2.6263   66.523   4.0627   57.479   3.4423   81.517   2.4919   75.781   2.2712 5.736267 3.371664 
1 1 1    8   28    4 o   43.712   3.0562   18.697   2.6386   22.902   4.1193   15.772   3.4359   47.777   4.3110   39.647   4.3331 8.129532 6.112351 
1 1 1    8   28    5 o  220.523   1.7356  483.130   7.2097  475.977   8.7901  497.833   12.603  218.088   2.0153  222.958   2.8262 -4.870804 3.471152 
1 1 1    8   28    6 o  259.225   1.5590  672.292   8.0802  660.967   11.258  684.324   11.604  256.976   2.1905  261.474   2.2190 -4.497955 3.118027 
1 1 1    8   28    7 o  177.744   1.2976  316.121   4.6127  319.044   6.5507  313.246   6.4964  178.559   1.8343  176.929   1.8359 1.630035 2.595217 
1 1 1    8   28    8 o  336.801   2.4678  1132.56   16.236  1158.06   26.045  1116.36   20.764  339.805   3.8323  333.797   3.1102 6.008270 4.935627 
1 1 1    8   28    9 o  109.123   2.3610  119.436   4.4713  119.166   8.9074  119.527   5.1699  108.980   4.0867  109.267   2.3657 -0.2868729 4.722078 
1 1 1    8   28   10 o  211.817   1.8994  442.220   7.5595  469.862   13.374  429.243   9.1637  216.555   3.0880  207.080   2.2126 9.475372 3.798831 
1 1 1    8   28   11 o  167.927   1.8511  280.020   5.8839  289.659   10.194  275.204   7.2051  170.040   2.9977  165.814   2.1727 4.226059 3.702216 
1 1 1    8   28   12 o  110.410   2.6387  137.092   4.8123   95.280   9.2696  152.519   5.6304   97.387   4.7592  123.433   2.2808 -26.04638 5.277468 
1 1 1    8   28   13 o  203.113   2.3276  407.833   7.9151  423.930   16.783  403.228   8.9761  205.528   4.0828  200.697   2.2362 4.830292 4.655135 
1 1 1    8   28   14 o   38.959   4.8468   15.633   3.6727   15.144   5.4437   16.041   4.9756   38.047   7.4187   39.872   6.2394 -1.825771 9.693699 
1 1 1    8   28   15 o   79.608   2.4878   63.253   3.8250   64.768   6.3224   62.379   4.8038   80.326   3.9355   78.890   3.0446 1.435486 4.975694 
1 1 1    8   28   16 o   37.129   4.6326   13.483   3.2867   17.063   5.4990   11.493   4.0996   41.073   6.6942   33.184   6.4056 7.888767 9.265182 
1 1 1    8   28   17 o  172.291   1.8824  299.333   6.2361  290.241   10.275  304.636   7.8466  170.160   3.0191  174.422   2.2493 -4.261887 3.764891 
1 1 1    8   28   18 o   60.884   3.2321   36.486   3.7535   39.918   6.4753   34.749   4.6063   62.947   5.1435   58.822   3.9155 4.124893 6.464225 
1 1 1    8   28   19 o  177.561   1.9437  315.368   6.5808  318.144   11.159  313.888   8.1484  178.098   3.1329  177.025   2.3015 1.073013 3.887434 
1 1 1    8   28   20 o   71.297   2.9436   50.056   3.9386   54.198   7.0106   48.146   4.7610   73.342   4.7794   69.251   3.4375 4.090523 5.887145 
1 1 1    8   28   21 o  168.240   2.0344  285.112   6.7816  273.984   10.204  293.917   9.0763  165.250   3.0873  171.230   2.6503 -5.980209 4.068856 
1 1 1    8   28   22 o  175.549   1.9810  304.095   6.5186  322.783   11.583  295.432   7.8859  179.362   3.2289  171.736   2.2959 7.625793 3.961955 
1 1 1    8   28   23 o   85.413   3.2788   73.748   5.5836   78.238   7.7703   68.954   8.0289   88.142   4.4079   82.685   4.8551 5.456902 6.557579 
1 1 1    8   28   24 o  105.224   2.4177  108.909   4.7432  117.833   8.5490  104.940   5.7012  108.181   3.9512  102.266   2.7874 5.914940 4.835492 
1 1 1    8   28   25 o  131.749   2.2331  172.577   5.5175  179.414   9.7462  169.352   6.6934  133.554   3.6488  129.945   2.5755 3.608246 4.466197 
1 1 1    8   28   26 o   31.109   6.6134   11.273   4.7976  -0.6060   10.058   14.772   5.4587   24.937   10.837   37.282   7.5843 -12.34543 13.22690 
1 1 1    8   28   27 o  131.938   2.2224  174.738   5.4876  175.576   9.6517  174.338   6.6708  132.055   3.6544  131.822   2.5302 0.2333527 4.444877 
1 1 1    8   28   28 o  103.226   2.3820  107.690   4.8936  101.320   7.1473  113.312   6.7141  100.301   3.5629  106.150   3.1625 -5.849602 4.764053 
1 1 1    8   28   29 o   58.854   4.0686   35.908   4.4979   33.839   7.7049   36.978   5.5399   57.318   6.7211   60.389   4.5868 -3.070457 8.137114 
1 1 1    8   28   30 o   47.730   4.7323   25.163   4.1331   18.603   6.4223   29.800   5.3999   41.428   8.0381   54.033   4.9968 -12.60550 9.464613 
1 1 1    8   28   31 o   21.865   6.2583   2.6851   4.2920   4.0963   5.6303   0.7274   6.6314   22.775   8.7554   20.955   8.9447 1.820206 12.51661 
1 1 1    8   28   32 o   93.848   2.7105   88.730   5.0313   84.936   6.5830   94.058   7.8019   91.541   3.5957   96.156   4.0569 -4.614609 5.421026 
1 1 1    8   28   33 o   41.647   3.6423   17.685   2.6924   17.426   3.1450   18.394   5.2096   41.382   3.8000   41.912   6.2150 -0.5298424 7.284655 
1 1 1    8   28   34 f   54.409   3.3658   29.311   3.5631   35.909   5.9383   25.598   4.4539   58.903   5.0407   49.916   4.4615 8.987343 6.731545 
1 1 1    8   28   35 o   63.296   3.9490   42.264   4.9758   38.706   7.1463   45.611   6.9322   60.521   5.9040   66.072   5.2459 -5.550835 7.897942 
1 1 1    8   28   36 o   73.962   4.4217   56.836   6.2546   53.748   7.7050   62.802   10.710   71.658   5.3762   76.266   7.0216 -4.608238 8.843434 
1 1 1    8   28   37 o   23.918   6.8607   4.4534   5.4595  -3.2399   9.6691   8.0541   6.6149   21.161   9.7642   26.674   9.6403 -5.512762 13.72131 
1 1 1    8   28   38 o   21.914   7.0082  -0.4630   6.6248  -1.9850   9.7352   0.8497   9.0411   21.505   9.8720   22.322   9.9500 -0.8170757 14.01640 
1 1 1    8   28   39 o   60.692   7.9877   0.0000   0.0000  ?   ?    42.759   9.6957  ?   ?    60.692   7.9877      ?      ? 
1 1 1    8   28   40 o   27.005   7.1572   7.4869   6.1792  -3.0784   8.9772   17.000   8.5183   19.598   9.1763   34.412   10.986 -14.81385 14.31444 
1 1 1    8   28   41 o   28.424   7.6073   10.755   6.2790   4.9274   8.6662   17.194   9.1103   23.340   10.100   33.508   11.379 -10.16810 15.21462 
1 1 1    8   28   42 o   29.003   7.8526   12.571   6.4356   10.193   9.0470   15.006   9.1566   26.965   10.876   31.041   11.330 -4.076292 15.70513 
1 1 1    8   28   43 o   31.575   8.0648   16.055   6.5605   14.536   9.2256   17.608   9.3313   30.201   11.315   32.949   11.495 -2.747904 16.12962 
1 1 1    8   29    0 o  243.079   2.1399  591.281   10.391  600.819   15.063  582.623   14.352  244.943   3.0759  241.214   2.9759 0.000000 0.000000 
1 1 1    8   29    1 o   21.405   4.3869   4.6820   2.0149   5.7518   2.8501   3.6132   2.8488   23.454   6.0406   19.356   6.3632 4.098347 8.773780 
1 1 1    8   29    2 o  231.992   1.6143  538.726   7.3911  538.995   11.420  538.533   9.6957  232.022   2.4609  231.962   2.0899 0.6034851E-01 3.228601 
1 1 1    8   29    3 f   92.480   1.4234   85.535   2.6318   82.633   3.6691   88.611   3.7771   90.866   2.0190   94.095   2.0070 -3.229912 2.846836 
1 1 1    8   29    4 o   46.912   2.9385   22.201   2.7155   21.370   4.1781   22.808   3.5731   46.133   4.5283   47.691   3.7462 -1.557888 5.877024 
1 1 1    8   29    5 o   14.119   4.2067  -0.0069   2.0531  -0.9631   2.8060   1.0950   3.0120   12.642   5.5971   15.595   6.2814 -2.953830 8.413308 
1 1 1    8   29    6 o   66.729   1.9395   43.475   2.4785   40.936   3.0497   48.413   4.2533   63.944   2.3847   69.514   3.0594 -5.569328 3.878952 
1 1 1    8   29    7 o   72.028   1.5616   52.009   2.2399   52.833   3.0438   51.036   3.3080   72.654   2.0948   71.401   2.3165 1.252960 3.123181 
1 1 1    8   29    8 o  200.706   1.8477  402.740   7.0884  405.559   11.952  401.210   8.8039  201.206   2.9700  200.205   2.1987 1.001617 3.695337 
1 1 1    8   29    9 o  121.364   1.9178  147.017   4.4557  149.216   7.5017  145.818   5.5385  122.037   3.0735  120.690   2.2945 1.346283 3.835527 
1 1 1    8   29   10 o  164.533   1.8525  271.586   5.8296  269.448   9.7792  272.765   7.2607  163.995   2.9816  165.072   2.1993 -1.076920 3.704938 
1 1 1    8   29   11 o  209.213   2.2496   0.0000   0.0000  ?   ?   438.196   9.4130  ?   ?   209.213   2.2496      ?      ? 
1 1 1    8   29   12 o   86.651   2.3381   75.640   3.8750   74.026   6.4765   76.540   4.8361   85.894   3.7701   87.408   2.7664 -1.514542 4.676170 
1 1 1    8   29   13 o  196.084   1.9053  381.365   7.0251  396.326   12.346  374.201   8.5428  198.842   3.1046  193.326   2.2094 5.515961 3.810525 
1 1 1    8   29   14 o   94.692   2.2895   90.525   4.0740   88.081   7.0523   91.750   4.9910   93.681   3.7640   95.703   2.6076 -2.021507 4.578965 
1 1 1    8   29   15 o  129.553   2.0357  170.704   5.0652  158.868   8.2708  177.807   6.4074  125.864   3.2856  133.243   2.4044 -7.378525 4.071418 
1 1 1    8   29   16 o  151.187   1.9363  230.274   5.6376  224.459   9.2679  233.689   7.1028  149.620   3.0972  152.754   2.3249 -3.134094 3.872668 
1 1 1    8   29   17 o  200.223   1.9521  404.124   7.4903  393.611   12.449  410.088   9.3774  198.103   3.1422  202.343   2.3172 -4.240463 3.904185 
1 1 1    8   29   18 o  168.870   1.9677  288.971   6.3667  274.831   10.517  297.150   7.9988  165.510   3.1772  172.230   2.3221 -6.719971 3.935344 
1 1 1    8   29   19 o  126.781   2.2048  161.963   5.4454  158.172   8.6996  164.405   6.9825  125.506   3.4658  128.056   2.7264 -2.549683 4.409609 
1 1 1    8   29   20 o   21.207   6.0914   1.5405   4.2848  -9.0113   8.6777   4.9426   4.9274   18.901   8.8826   23.513   8.3378 -4.612091 12.18279 
1 1 1    8   29   21 o  141.458   2.1139  199.019   5.6678  205.850   9.7914  195.577   6.9507  143.206   3.4186  139.710   2.4875 3.495834 4.227874 
1 1 1    8   29   22 o  105.972   2.7797  112.626   5.8753  108.174   7.9632  117.944   8.7039  103.697   3.8396  108.247   4.0204 -4.550743 5.559349 
1 1 1    8   29   23 o  152.395   2.0409  232.899   5.9076  233.677   10.085  232.492   7.2889  152.503   3.3066  152.288   2.3931 0.2153931 4.081774 
1 1 1    8   29   24 o  103.391   2.4772  107.404   4.8161  107.752   8.3889  107.233   5.8820  103.418   4.0558  103.363   2.8453 0.5471039E-01 4.954349 
1 1 1    8   29   25 o  137.848   2.9040  192.901   6.9003  188.998   13.806  194.201   7.9667  136.621   5.0526  139.076   2.8642 -2.454407 5.807978 
1 1 1    8   29   26 o   86.598   2.7609   76.907   4.4273   71.991   7.7918   79.251   5.3802   84.383   4.6169   88.813   3.0289 -4.429459 5.521821 
1 1 1    8   29   27 o  107.636   2.3543  115.170   4.7034  120.394   8.4812  112.850   5.6522  109.255   3.8814  106.016   2.6657 3.239059 4.708624 
1 1 1    8   29   28 o   83.416   2.8195   71.480   4.2750   67.516   7.7887   73.190   5.1141   81.541   4.7760   85.292   2.9980 -3.750854 5.638974 
1 1 1    8   29   29 o   55.916   4.0173   33.755   4.2509   24.694   6.5344   40.403   5.5971   48.786   6.6970   63.046   4.4389 -14.25971 8.034506 
1 1 1    8   29   30 o  135.290   2.0592  184.126   5.5641  190.351   8.1300  178.640   7.6312  137.421   2.9581  133.159   2.8655 4.262009 4.118385 
1 1 1    8   29   31 o   48.405   4.0994   24.410   3.9378   21.404   5.6386   27.273   5.5016   45.354   6.2163   51.457   5.3457 -6.103809 8.198763 
1 1 1    8   29   32 o   48.278   4.1114   24.447   3.9254   20.615   5.5933   28.167   5.5104   44.353   6.3054   52.203   5.2778 -7.850349 8.222765 
1 1 1    8   29   33 o   52.534   4.1122   28.627   4.3002   26.123   5.7536   31.795   6.4725   49.980   5.7560   55.089   5.8745 -5.109753 8.224450 
1 1 1    8   29   34 o   52.231   4.0678   28.778   4.2363   29.445   5.8160   28.024   6.1828   52.996   5.4872   51.466   6.0067 1.529999 8.135687 
1 1 1    8   29   35 o   45.828   5.7256   24.491   4.9253   16.288   7.2156   31.647   6.7396   37.026   9.6479   54.630   6.1684 -17.60425 11.45125 
1 1 1    8   29   36 o   42.087   8.1349   23.371   7.0738   21.239   10.675   25.041   9.4452   39.622   12.243   44.552   10.715 -4.929600 16.26977 
1 1 1    8   29   37 o   52.391   6.4674   33.333   5.9219   31.545   10.812   34.099   7.0781   48.892   11.279   55.889   6.3322 -6.997566 12.93472 
1 1 1    8   29   38 o   49.174   7.3499   32.001   7.2237   20.409   10.367   42.941   10.071   37.732   12.127   60.616   8.3073 -22.88327 14.69974 
1 1 1    8   29   39 o   34.863   11.655   0.0000   0.0000  ?   ?    17.991   9.5568  ?   ?    34.863   11.655      ?      ? 
1 1 1    8   29   40 o   38.349   7.3435   21.553   6.4792   11.106   9.3790   31.090   8.9612   28.020   11.163   48.678   9.5449 -20.65834 14.68700 
1 1 1    8   29   41 o   20.192   6.5729  -0.4938   6.1329  -1.7964   8.5425   0.8918   8.8102   19.420   9.0433   20.965   9.5410 -1.545567 13.14579 
1 1 1    8   29   42 o   20.895   6.6900  -0.4726   6.2552  -7.1846   8.5918   7.0978   9.1247   17.172   8.2932   24.618   10.500 -7.446392 13.37997 
1 1 1    8   29   43 o   30.542   7.9396   16.726   6.4535   12.983   8.7898   21.104   9.5055   27.247   10.822   33.837   11.621 -6.589916 15.87918 
1 1 1    8   30    0 o  366.482   2.8176  1345.43   20.645  1322.99   28.954  1368.63   29.444  363.374   3.9851  369.590   3.9843 0.000000 0.000000 
1 1 1    8   30    1 o  219.552   1.4506  482.440   6.3697  483.424   9.0013  481.453   9.0149  219.776   2.0478  219.327   2.0551 0.4490509 2.901225 
1 1 1    8   30    2 o  187.761   1.4953  353.699   5.5549  346.948   8.4588  358.818   7.3659  186.169   2.2718  189.353   1.9450 -3.184067 2.990685 
1 1 1    8   30    3 o   47.335   2.3908   22.709   2.2372   25.726   3.0956   19.411   3.2371   50.673   3.0545   43.997   3.6787 6.675499 4.781505 
1 1 1    8   30    4 o  182.928   1.7368  334.572   6.2451  332.530   8.1035  337.558   9.8002  182.262   2.2230  183.594   2.6690 -1.332031 3.473520 
1 1 1    8   30    5 o  119.750   1.3312  143.256   3.1846  138.432   4.3795  148.670   4.6391  117.615   1.8618  121.885   1.9031 -4.269615 2.662330 
1 1 1    8   30    6 o   37.231   3.3951   14.128   2.3417   14.476   2.8416   13.391   4.1339   37.992   3.7397   36.471   5.6675 1.521126 6.790138 
1 1 1    8   30    7 o   64.259   1.7118   41.340   2.1953   41.262   3.0065   41.428   3.2129   64.197   2.3416   64.321   2.4976 -0.1238632 3.423584 
1 1 1    8   30    8 o   84.213   2.5466   71.462   4.2576   67.990   6.3279   74.334   5.7551   82.317   3.8436   86.108   3.3418 -3.790245 5.093244 
1 1 1    8   30    9 o   91.415   2.6478   84.007   4.5138   83.392   7.9697   84.297   5.4769   91.113   4.3735   91.716   2.9858 -0.6034393 5.295526 
1 1 1    8   30   10 o  103.639   2.5466  112.611   4.5853   97.815   8.7840  118.153   5.3758   98.661   4.4516  108.616   2.4747 -9.955284 5.093225 
1 1 1    8   30   11 o  102.799   3.1192  109.749   4.7639  100.912   11.452  111.598   5.2387  100.040   5.7236  105.558   2.4814 -5.517410 6.238334 
1 1 1    8   30   12 f  155.608   1.9010  243.627   5.6540  239.037   9.4706  246.169   7.0479  154.420   3.0665  156.795   2.2475 -2.374969 3.801909 
1 1 1    8   30   13 o  124.763   2.6534  160.352   6.1975  144.058   10.566  168.898   7.6520  119.715   4.4131  129.811   2.9474 -10.09610 5.306831 
1 1 1    8   30   14 o   62.897   3.0547   39.729   3.7000   39.913   6.1282   39.623   4.6414   62.968   4.8662   62.827   3.6938 0.1409531 6.109330 
1 1 1    8   30   15 o  117.012   2.1237  135.909   4.7349  141.798   8.1052  132.859   5.8339  118.871   3.4092  115.153   2.5331 3.718254 4.247306 
1 1 1    8   30   16 o   92.446   2.4095   85.580   4.2562   86.462   7.1861   85.104   5.2824   92.762   3.8734   92.131   2.8668 0.6314926 4.818908 
1 1 1    8   30   17 o   92.552   2.5228   86.513   4.5912   83.266   7.1060   88.840   6.0154   91.013   3.9038   94.091   3.1966 -3.077431 5.045590 
1 1 1    8   30   18 o  112.526   2.2707  126.774   5.0371  128.830   7.8418  125.329   6.5722  113.269   3.4616  111.784   2.9397 1.485336 4.541420 
1 1 1    8   30   19 o  184.236   2.0810  340.978   7.5423  336.918   11.743  343.828   9.8401  183.253   3.2041  185.218   2.6564 -1.964081 4.162069 
1 1 1    8   30   20 o  107.435   2.2348  117.423   4.5859  110.306   7.6014  121.495   5.7502  104.780   3.6273  110.091   2.6116 -5.310547 4.469645 
1 1 1    8   30   21 o  133.483   2.2577  177.566   5.9129  186.057   9.4116  172.028   7.6001  136.048   3.4589  130.919   2.9026 5.128693 4.515459 
1 1 1    8   30   22 o  131.444   3.0749   0.0000   0.0000  ?   ?   173.483   8.0837  ?   ?   131.444   3.0749      ?      ? 
1 1 1    8   30   23 o   79.375   2.8468   63.659   4.3023   62.909   7.2769   64.063   5.3345   78.920   4.6103   79.829   3.3412 -0.9089432 5.693693 
1 1 1    8   30   24 o   83.377   3.7412   68.035   5.3543   75.346   11.094   65.815   6.1135   85.915   6.4566   80.839   3.7812 5.075462 7.482361 
1 1 1    8   30   25 o   38.530   5.6342   16.855   4.1586   10.752   6.6068   20.860   5.3518   31.802   9.5926   45.257   5.9127 -13.45528 11.26843 
1 1 1    8   30   26 o   87.969   2.7530   79.590   4.4705   74.028   7.8973   82.213   5.4231   85.505   4.6180   90.433   2.9984 -4.927811 5.506029 
1 1 1    8   30   27 o   70.340   3.2849   52.451   4.2187   44.410   7.3804   56.354   5.1414   65.920   5.5980   74.760   3.4386 -8.839897 6.569734 
1 1 1    8   30   28 o  102.348   3.2883  101.839   5.1352  114.411   12.508   99.290   5.6317  105.392   5.9340   99.304   2.8356 6.087479 6.576698 
1 1 1    8   30   29 o   25.785   6.3273   6.6179   3.9370   6.8213   6.2458   6.4839   5.0715   26.380   9.3839   25.190   8.4900 1.190638 12.65460 
1 1 1    8   30   30 o   40.547   5.0586   17.124   3.9721   20.175   6.2994   15.110   5.1177   43.737   7.2015   37.356   7.1061 6.380787 10.11720 
1 1 1    8   30   31 o   40.906   4.4754   17.530   3.6592   18.014   5.2881   17.085   5.0685   41.431   6.3818   40.380   6.2761 1.051350 8.950786 
1 1 1    8   30   32 o   29.236   6.5710   9.6904   4.3572   8.2502   6.4525   10.898   5.9075   27.604   9.5652   30.867   9.0121 -3.263433 13.14194 
1 1 1    8   30   33 o   25.202   6.0526   6.0291   3.9466   1.7183   5.3840   11.035   5.8021   19.583   8.1949   30.822   8.9096 -11.23887 12.10524 
1 1 1    8   30   34 o   24.286   6.4545   5.4676   4.4214   2.2946   6.5809   8.0783   5.9694   21.567   9.0444   27.006   9.2110 -5.439190 12.90905 
1 1 1    8   30   35 f   29.648   7.1351   10.840   5.2794   13.333   6.4190   5.6269   9.2813   33.222   9.2976   26.075   10.826 7.147345 14.27028 
1 1 1    8   30   36 o   73.608   4.7285   59.640   6.2484   59.463   11.623   59.712   7.4102   71.982   8.0736   75.235   4.9247 -3.253555 9.457051 
1 1 1    8   30   37 o   25.076   7.5164   5.2008   6.5192   5.9731   9.6652   4.5562   8.8303   25.806   10.898   24.346   10.355 1.460014 15.03275 
1 1 1    8   30   38 o   58.998   8.4620   0.0000   0.0000  ?   ?    41.814   9.9848  ?   ?    58.998   8.4620      ?      ? 
1 1 1    8   30   39 o   25.948   7.5250   7.0592   6.5532   0.8487   8.9296   14.308   9.6471   21.215   9.6415   30.681   11.556 -9.466387 15.04998 
1 1 1    8   30   40 o   21.788   6.9155   2.0272   6.3069  -0.3608   8.8169   4.5294   9.0252   20.377   9.3711   23.199   10.172 -2.822456 13.83097 
1 1 1    8   30   41 o   27.540   7.1274   9.3339   6.1790  -1.8371   9.1670   18.635   8.3648   19.809   9.2748   35.271   10.825 -15.46176 14.25485 
1 1 1    8   30   42 o   28.304   7.1466   9.1997   6.5325  -5.0931   9.0364   24.846   9.4545   17.834   8.5865   38.775   11.427 -20.94117 14.29322 
1 1 1    8   31    0 o  121.710   2.0723  148.807   5.0237  152.745   6.9071  144.384   7.3202  123.439   2.8010  119.980   3.0550 0.000000 0.000000 
1 1 1    8   31    1 o   58.667   2.0894   34.195   2.4319   32.337   3.2079   36.707   3.7291   56.813   2.8232   60.521   3.0809 -3.707119 4.178792 
1 1 1    8   31    2 o   50.982   2.3082   25.925   2.3470   24.307   3.1780   27.866   3.4809   49.243   3.2269   52.722   3.3012 -3.479465 4.616321 
1 1 1    8   31    3 o   48.673   2.2566   23.763   2.1942   25.088   3.1056   22.443   3.1006   50.031   3.1037   47.314   3.2766 2.716564 4.513186 
1 1 1    8   31    4 o  162.016   1.3358  262.741   4.3281  265.555   6.0996  259.888   6.1424  162.891   1.8723  161.141   1.9059 1.749908 2.671696 
1 1 1    8   31    5 o  221.377   1.6464  492.086   7.1504  483.586   11.216  497.906   9.2811  219.732   2.5521  223.021   2.0808 -3.288727 3.292875 
1 1 1    8   31    6 o  200.589   1.6877  403.378   6.7619  414.307   9.4093  391.705   9.7239  203.411   2.3129  197.768   2.4584 5.643219 3.375391 
1 1 1    8   31    7 o  187.576   1.4401  352.753   5.3915  342.294   7.8099  362.275   7.4522  184.908   2.1118  190.243   1.9586 -5.335342 2.880269 
1 1 1    8   31    8 o   85.672   1.7915   74.307   2.9792   77.022   3.8203   70.094   4.7590   87.709   2.1779   83.636   2.8451 4.073273 3.582943 
1 1 1    8   31    9 o  108.853   2.0566  116.572   4.2707  125.900   7.3476  111.813   5.2483  112.049   3.2788  105.657   2.4837 6.392159 4.113248 
1 1 1    8   31   10 o  145.030   2.6521  210.211   5.9414  212.560   13.937  209.689   6.5681  145.352   4.7941  144.708   2.2694 0.6445618 5.304103 
1 1 1    8   31   11 o   54.644   3.5860   30.567   3.8147   27.656   5.9642   32.583   4.9625   52.355   5.6959   56.933   4.3582 -4.577339 7.172006 
1 1 1    8   31   12 o  238.246   2.0319  570.854   9.2253  562.730   15.572  575.247   11.451  236.848   3.2872  239.644   2.3892 -2.796631 4.063797 
1 1 1    8   31   13 o   69.967   2.9466   49.730   3.9333   47.457   6.5638   51.003   4.9132   68.648   4.7807   71.286   3.4461 -2.638138 5.893278 
1 1 1    8   31   14 o   78.918   2.6714   62.704   4.0091   62.128   6.8048   63.011   4.9617   78.582   4.3297   79.253   3.1303 -0.6710968 5.342760 
1 1 1    8   31   15 o   22.874   6.4195   1.9559   4.0850   6.2737   7.5982   0.2006   4.8447   27.656   10.287   18.092   7.6816 9.564461 12.83897 
1 1 1    8   31   16 o  116.390   2.2448  135.563   5.1313  137.912   8.0897  133.982   6.6375  117.194   3.4514  115.586   2.8713 1.608826 4.489577 
1 1 1    8   31   17 o  100.366   2.4686  102.173   4.8690   94.883   7.4672  107.565   6.4221   97.178   3.8420  103.554   3.1009 -6.375961 4.937258 
1 1 1    8   31   18 o   79.470   2.7505   63.490   4.2007   63.441   6.9818   63.518   5.2590   79.390   4.3972   79.551   3.3054 -0.1608353 5.501010 
1 1 1    8   31   19 o   60.408   4.6299   37.920   4.3478   35.905   9.9093   38.400   4.8384   59.049   8.3908   61.768   3.9166 -2.719254 9.259861 
1 1 1    8   31   20 o   55.782   3.9353   32.635   4.2068   26.863   6.6136   36.557   5.4519   51.370   6.4373   60.195   4.5285 -8.825592 7.870584 
1 1 1    8   31   21 o   29.204   5.7093   8.7888   4.0946   0.2934   6.2195   15.288   5.4397   20.386   8.6810   38.023   7.4179 -17.63639 11.41861 
1 1 1    8   31   22 o   28.134   6.2855   7.9948   3.7649   8.3410   6.7567   7.8389   4.5340   29.000   9.7996   27.268   7.8739 1.732269 12.57104 
1 1 1    8   31   23 o   98.084   3.1582   92.407   5.5933  108.386   10.847   86.619   6.5281  103.389   5.2459   92.778   3.5181 10.61089 6.316377 
1 1 1    8   31   24 o  140.179   2.1322  194.268   5.5559  206.142   10.027  189.007   6.6741  143.099   3.5036  137.259   2.4312 5.839722 4.264477 
1 1 1    8   31   25 o   59.259   3.6123   36.009   4.0540   34.620   6.8761   36.748   5.0191   58.218   5.9055   60.300   4.1618 -2.082195 7.224608 
1 1 1    8   31   26 o   27.489   5.9613   8.2973   3.6516   4.9838   6.3220   9.9563   4.4733   24.623   9.3319   30.355   7.4206 -5.731848 11.92261 
1 1 1    8   31   27 o   58.796   3.6878   34.995   4.1969   36.962   6.9390   33.861   5.2702   59.926   5.7897   57.667   4.5695 2.258785 7.375677 
1 1 1    8   31   28 o   19.214   5.7025   1.1944   3.6273  -0.1781   6.0788   1.9533   4.5203   19.436   8.4351   18.991   7.6761 0.4449291 11.40495 
1 1 1    8   31   29 o   88.281   2.6576   78.569   4.3571   80.569   7.8046   77.664   5.2516   88.853   4.3919   87.710   2.9937 1.142838 5.315185 
1 1 1    8   31   30 o   54.941   3.6544   30.719   3.7922   32.639   6.6211   29.782   4.6262   55.924   5.9198   53.959   4.2867 1.964661 7.308883 
1 1 1    8   31   31 o   44.817   5.1745   24.826   4.0462   12.148   6.3129   33.667   5.2714   32.443   9.2662   57.192   4.6086 -24.74913 10.34897 
1 1 1    8   31   32 o   62.142   3.8312   40.434   4.7608   40.375   6.7907   40.491   6.6763   62.070   5.4702   62.214   5.3656 -0.1433792 7.662431 
1 1 1    8   31   33 o   17.354   5.6498  -3.4394   4.4711  -2.1691   6.7569  -4.4289   5.9635   18.612   8.4351   16.096   7.5187 2.516319 11.29965 
1 1 1    8   31   34 o   29.930   6.6192   10.655   4.3832   11.571   6.5063   9.8931   5.9311   30.951   9.5567   28.909   9.1610 2.042114 13.23839 
1 1 1    8   31   35 o   30.693   7.6696   12.103   6.1639   7.2048   9.6208   15.514   8.0280   26.880   11.080   34.505   10.608 -7.624846 15.33928 
1 1 1    8   31   36 o   22.685   6.8267   3.5095   5.1663   2.4447   9.3662   3.9752   6.1937   23.439   10.319   21.932   8.9399 1.506218 13.65333 
1 1 1    8   31   37 o   25.976   7.5211   6.7973   6.4800   1.8737   9.1272   11.801   9.2016   22.442  10.0000   29.511   11.237 -7.068718 15.04229 
1 1 1    8   31   38 o   18.199   8.6741   0.0000   0.0000  ?   ?   -5.2922   8.6528  ?   ?    18.199   8.6741      ?      ? 
1 1 1    8   31   39 o   22.351   6.9502   2.0411   6.3268  -4.5188   8.8922   8.7664   9.0036   18.624   8.8381   26.078   10.729 -7.454655 13.90045 
1 1 1    8   31   40 o   19.444   6.3869  -4.1859   6.4208   4.7143   8.7557 -14.5410   9.4442   22.972   10.046   15.916   7.8893 7.055550 12.77378 
1 1 1    8   31   41 o   26.665   7.6608   10.825   6.3930   9.9243   9.0025   11.741   9.0802   25.977   10.715   27.353   10.952 -1.376192 15.32160 
1 1 1    8   32    0 o   56.082   3.0113   31.785   3.3226   34.991   5.0103   29.267   4.4391   58.612   4.3210   53.553   4.1952 0.000000 0.000000 
1 1 1    8   32    1 o   17.990   4.7317   2.3773   2.3541   0.6406   3.5667   3.7179   3.1337   16.156   6.7094   19.824   6.6737 -3.668289 9.463355 
1 1 1    8   32    2 o  126.323   1.4478  159.872   3.6406  158.456   5.4061  161.046   4.9247  125.804   2.1486  126.842   1.9413 -1.037689 2.895679 
1 1 1    8   32    3 o  137.322   1.5606  189.127   4.2573  191.646   5.7207  186.000   6.3734  138.360   2.0673  136.285   2.3383 2.074203 3.121116 
1 1 1    8   32    4 o   65.573   1.9194   43.088   2.5163   42.808   3.5991   43.355   3.5194   65.364   2.7532   65.783   2.6750 -0.4197540 3.838702 
1 1 1    8   32    5 o   54.390   2.1486   29.628   2.3324   29.265   3.1883   30.046   3.4210   54.035   2.9502   54.744   3.1245 -0.7093658 4.297235 
1 1 1    8   32    6 o  150.582   1.4841  226.488   4.3967  229.927   6.8906  224.126   5.7103  151.529   2.2737  149.636   1.9081 1.893219 2.968228 
1 1 1    8   32    7 o  185.365   1.4500  344.232   5.3584  340.947   7.8785  347.059   7.3094  184.533   2.1347  186.197   1.9628 -1.664291 2.899935 
1 1 1    8   32    8 o  155.763   1.6046  243.425   4.9185  245.543   6.4222  240.420   7.6491  156.605   2.0504  154.921   2.4687 1.683563 3.209167 
1 1 1    8   32    9 f  124.238   2.0597  155.158   5.0523  152.011   7.7503  157.484   6.6625  123.113   3.1476  125.362   2.6573 -2.249138 4.119309 
1 1 1    8   32   10 o  102.940   3.0472  104.767   5.2100  109.840   11.187  103.362   5.8874  104.344   5.3607  101.536   2.8992 2.808662 6.094466 
1 1 1    8   32   11 o   70.493   2.9573   50.524   4.0847   46.952   6.3237   53.080   5.3507   68.287   4.6302   72.698   3.6801 -4.411316 5.914546 
1 1 1    8   32   12 o   65.264   3.6454   43.112   4.7197   44.155   6.3315   41.807   7.0805   66.196   4.7824   64.332   5.5031 1.863571 7.290789 
1 1 1    8   32   13 o   52.264   5.5767   28.958   5.1995   30.078   6.3036   26.574   9.1969   54.527   5.7803   50.002   9.5387 4.524334 11.15339 
1 1 1    8   32   14 f  151.100   2.2291  228.676   6.7293  238.072   9.7935  220.272   9.2621  154.031   3.1791  148.169   3.1255 5.861496 4.458177 
1 1 1    8   32   15 o   66.394   3.0893   42.513   3.9695   51.648   6.7182   37.614   4.9203   71.616   4.6905   61.172   4.0216 10.44368 6.178511 
1 1 1    8   32   16 o  183.348   1.9766  335.511   6.9243  342.276   11.721  331.885   8.5818  184.691   3.1732  182.005   2.3576 2.685852 3.953166 
1 1 1    8   32   17 o   84.887   3.3114   73.779   4.7061   70.751   9.7639   74.696   5.3712   83.521   5.8452   86.253   3.1136 -2.731354 6.622740 
1 1 1    8   32   18 o  132.163   2.2798  176.378   5.8693  171.327   9.3638  179.647   7.5326  130.526   3.5870  133.801   2.8149 -3.275497 4.559577 
1 1 1    8   32   19 o  103.076   2.3580  107.162   4.8021  104.089   7.3293  109.474   6.3564  101.734   3.6022  104.417   3.0438 -2.682968 4.715954 
1 1 1    8   32   20 o  141.148   2.0939  199.855   5.6049  200.714   9.6020  199.411   6.9030  141.285   3.3981  141.012   2.4477 0.2731628 4.187855 
1 1 1    8   32   21 o   85.338   3.3119   73.565   5.6368   72.884   7.6743   74.363   8.3065   84.941   4.5174   85.734   4.8443 -0.7925949 6.623792 
1 1 1    8   32   22 o   45.146   5.5701   20.111   4.4907   24.623   8.5267   18.379   5.2826   47.849   9.2398   42.442   6.2233 5.406494 11.14015 
1 1 1    8   32   23 o   41.442   4.8056   15.971   3.6940   26.191   6.5200   11.139   4.4829   50.581   6.4452   32.303   7.1298 18.27767 9.611173 
1 1 1    8   32   24 o   99.189   2.5069   97.432   4.6932  104.513   8.2412   94.033   5.7095  101.685   4.0523   96.694   2.9524 4.990906 5.013751 
1 1 1    8   32   25 o  108.893   2.5090  118.873   5.3003  123.374   8.6864  116.202   6.6902  110.400   3.9341  107.385   3.1150 3.014359 5.017994 
1 1 1    8   32   26 o   52.719   4.0209   29.957   3.9228   24.511   6.6046   32.926   4.8760   48.519   6.8062   56.919   4.2833 -8.399471 8.041876 
1 1 1    8   32   27 o   35.094   6.4005   14.397   4.0567   10.349   9.2130   15.370   4.5184   31.621   11.382   38.567   5.8579 -6.945408 12.80104 
1 1 1    8   32   28 o   62.573   3.2657   39.892   3.8663   40.560   6.6624   39.552   4.7475   62.740   5.3095   62.406   3.8037 0.3347321 6.531381 
1 1 1    8   32   29 f   29.409   6.2178   9.8202   3.9384   8.7022   6.1578   10.594   5.1233   28.139   9.3552   30.678   8.1928 -2.538805 12.43550 
1 1 1    8   32   30 o   36.670   5.4907   14.604   3.8736   18.212   6.0465   12.093   5.0447   40.506   7.7405   32.834   7.7894 7.672218 10.98139 
1 1 1    8   32   31 o   47.954   4.1511   23.987   3.8601   25.504   6.3505   23.098   4.8612   48.854   6.4994   47.053   5.1658 1.801884 8.302250 
1 1 1    8   32   32 o   28.432   5.9423   10.241   4.2312  -1.6219   8.5253   14.119   4.8738   21.184   9.5443   35.680   7.0816 -14.49574 11.88458 
1 1 1    8   32   33 o   51.168   5.5977   30.661   4.6330   27.235   9.2409   31.811   5.3546   47.172   10.089   55.164   4.8533 -7.992325 11.19548 
1 1 1    8   32   34 o   13.799   6.8912   0.0000   0.0000  ?   ?  -18.0705   7.8617  ?   ?    13.799   6.8912      ?      ? 
1 1 1    8   32   35 o   22.874   6.7953   1.3334   4.8456   10.440   9.3562  -2.0045   5.6645   29.072   11.264   16.675   7.6050 12.39784 13.59061 
1 1 1    8   32   36 o   24.126   7.2169   3.6313   6.3728   10.442   9.0915  -2.9482   8.9356   28.396   11.082   19.857   9.2477 8.538824 14.43375 
1 1 1    8   32   37 o   22.284   9.8576   0.0000   0.0000  ?   ?    2.9500   8.6778  ?   ?    22.284   9.8576      ?      ? 
1 1 1    8   32   38 o   23.832   7.1969   3.9513   6.8355  -7.1274   10.682   11.633   8.8950   19.297   9.3021   28.367   10.984 -9.070169 14.39371 
1 1 1    8   32   39 o   23.170   7.0961   4.0322   6.3146   9.9153   9.0628  -1.5188   8.8033   26.666   10.833   19.675   9.1691 6.991446 14.19218 
1 1 1    8   32   40 o   35.481   8.1007   20.345   6.5643   18.596   9.1450   22.203   9.4282   33.817   11.401   37.144   11.511 -3.326851 16.20141 
1 1 1    8   33    0 o   45.342   4.0975   22.146   3.4088   18.072   5.1607   25.299   4.5401   41.106   6.7444   49.578   4.6551 0.000000 0.000000 
1 1 1    8   33    1 o   52.340   2.2163   27.589   2.3098   29.292   3.1893   25.711   3.3498   54.054   2.9501   50.626   3.3083 3.428020 4.432626 
1 1 1    8   33    2 o   27.208   4.3867   7.7530   2.3435   9.2390   3.3864   6.3874   3.2463   29.741   5.9031   24.676   6.4906 5.065037 8.773491 
1 1 1    8   33    3 o   65.645   2.0208   43.145   2.6514   44.627   3.8365   41.789   3.6684   66.723   2.8749   64.568   2.8407 2.154510 4.041628 
1 1 1    8   33    4 o   99.403   1.4962   98.917   2.9706   98.462   4.0921   99.423   4.3191   99.165   2.0633   99.641   2.1673 -0.4760284 2.992402 
1 1 1    8   33    5 o   12.611   4.0099  -1.5507   2.1133  -2.1243   2.8530  -0.8532   3.1458   11.639   5.3433   13.584   5.9806 -1.945160 8.019887 
1 1 1    8   33    6 o  102.973   1.4537  105.957   2.9814  103.901   4.0187  108.473   4.4463  101.870   1.9725  104.076   2.1361 -2.206253 2.907482 
1 1 1    8   33    7 o   70.579   2.2043   50.938   2.8696   52.588   3.4769   47.413   5.0820   72.451   2.3995   68.707   3.6983 3.743645 4.408538 
1 1 1    8   33    8 o  109.137   1.6521  119.832   3.5280  121.868   4.5617  116.803   5.5652  110.316   2.0676  107.957   2.5775 2.358894 3.304298 
1 1 1    8   33    9 o   59.396   2.9152   36.891   3.3269   27.985   5.0224   43.855   4.4409   52.697   4.7653   66.096   3.3594 -13.39880 5.830439 
1 1 1    8   33   10 o   59.085   3.3354   35.511   3.7949   33.919   6.2013   36.464   4.7981   57.952   5.3504   60.219   3.9839 -2.267387 6.670742 
1 1 1    8   33   11 o  100.921   3.1309   97.886   4.7277  109.703   11.829   95.640   5.1575  104.163   5.6781   97.679   2.6401 6.484642 6.261846 
1 1 1    8   33   12 o  231.831   2.0325  537.745   8.9739  542.668   15.257  535.141   11.096  232.546   3.2805  231.115   2.4006 1.431183 4.065025 
1 1 1    8   33   13 o  248.524   2.0742  616.562   9.8049  628.319   16.755  610.439   12.092  250.214   3.3481  246.833   2.4493 3.380493 4.148371 
1 1 1    8   33   14 o  208.444   2.0029  433.002   7.9418  444.639   13.593  426.971   9.7859  210.466   3.2292  206.422   2.3704 4.044006 4.005756 
1 1 1    8   33   15 o  222.220   2.4388  495.359   10.800  485.452   14.597  507.338   16.052  219.812   3.3204  224.629   3.5731 -4.816925 4.877692 
1 1 1    8   33   16 o   67.675   3.1080   45.261   4.0873   50.005   6.7540   42.520   5.1342   70.362   4.7994   64.987   3.9502 5.374893 6.216000 
1 1 1    8   33   17 o   78.846   2.9610   61.848   4.5843   66.730   7.3176   58.695   5.8815   81.328   4.4989   76.364   3.8510 4.963585 5.921963 
1 1 1    8   33   18 o  169.164   2.7867  290.910   7.3201  284.034   16.889  292.501   8.1227  167.529   5.0406  170.798   2.3779 -3.268753 5.573308 
1 1 1    8   33   19 o   63.768   3.9733   36.137   4.0609   50.464   9.7240   33.110   4.4693   70.210   6.9249   57.326   3.8981 12.88417 7.946658 
1 1 1    8   33   20 o   32.253   7.5210   10.606   5.5387   11.177   8.8196   10.234   7.1171   33.149   11.196   31.358   10.045 1.791059 15.04191 
1 1 1    8   33   21 o   70.629   3.4212   52.876   4.5461   42.475   7.3831   59.228   5.7696   64.596   5.7148   76.662   3.7630 -12.06614 6.842474 
1 1 1    8   33   22 o   83.934   2.7605   69.352   4.3609   76.275   7.7414   66.134   5.2781   86.809   4.4589   81.060   3.2557 5.748436 5.520973 
1 1 1    8   33   23 o  122.373   2.1645  148.535   4.9913  157.368   8.7703  144.304   6.0703  124.895   3.5111  119.851   2.5324 5.043709 4.329084 
1 1 1    8   33   24 o   29.311   4.9017   9.1340   3.8264  -3.6730   6.0135   17.847   4.9602   17.000   7.7849   41.623   5.9584 -24.62351 9.803417 
1 1 1    8   33   25 o  111.737   2.3337  126.577   4.9451  124.505   8.4215  127.667   6.1092  110.859   3.7983  112.615   2.7124 -1.756027 4.667386 
1 1 1    8   33   26 o   18.509   5.5165  -0.6070   3.4263   4.1447   5.9286  -2.9901   4.1985   23.058   8.9593   13.960   6.4387 9.097437 11.03290 
1 1 1    8   33   27 o   77.411   2.8347   62.701   4.0704   56.146   7.0387   65.995   4.9893   74.010   4.7552   80.812   3.0870 -6.801849 5.669365 
1 1 1    8   33   28 o   68.869   3.0359   46.280   3.8570   54.802   7.2089   42.862   4.5654   72.816   4.9500   64.921   3.5161 7.894936 6.071734 
1 1 1    8   33   29 o   52.424   3.8628   28.351   3.9751   30.024   6.3222   27.257   5.1119   53.515   5.9070   51.333   4.9791 2.181526 7.725555 
1 1 1    8   33   30 o   23.790   6.0065   5.8899   3.6953   3.3386   6.0100   7.4406   4.6856   21.802   8.8350   25.778   8.1398 -3.975674 12.01306 
1 1 1    8   33   31 o   29.001   6.6795   9.7830   4.2535   7.7325   8.4083   10.488   4.9309   27.703   10.689   30.299   8.0129 -2.596184 13.35907 
1 1 1    8   33   32 o   69.880   3.9774   49.264   4.8429   57.406   9.8601   46.676   5.5598   72.557   6.7948   67.202   4.1366 5.354309 7.954882 
1 1 1    8   33   33 o   47.822   5.4585   25.441   4.3116   27.569   8.8061   24.770   4.9448   47.285   9.6458   48.360   5.1125 -1.075180 10.91697 
1 1 1    8   33   34 o   60.507   5.3563   0.0000   0.0000  ?   ?    39.106   6.4820  ?   ?    60.507   5.3563      ?      ? 
1 1 1    8   33   35 o   42.222   5.9423   0.0000   0.0000  ?   ?    19.549   5.0180  ?   ?    42.222   5.9423      ?      ? 
1 1 1    8   33   36 o   56.395   8.6315   0.0000   0.0000  ?   ?    39.287   9.7355  ?   ?    56.395   8.6315      ?      ? 
1 1 1    8   33   37 o   25.118   10.614   0.0000   0.0000  ?   ?    7.3375   9.1768  ?   ?    25.118   10.614      ?      ? 
1 1 1    8   33   38 f   31.349   8.0357   15.370   6.6105   18.687   9.3682   12.081   9.3291   34.323   11.539   28.375   11.187 5.947422 16.07146 
1 1 1    8   33   39 o   22.466   6.9242   4.2726   5.9905   7.3486   8.2858   0.9038   8.6711   24.363   10.179   20.569   9.3898 3.793842 13.84835 
1 1 1    8   34    0 o  129.772   2.7156  168.838   7.0414  168.838   7.0414  168.838   7.0414  129.772   2.7156  129.772   2.7156 0.000000 0.000000 
1 1 1    8   34    1 o  160.356   1.5416  257.508   4.9419  256.129   6.8792  258.977   7.1041  159.916   2.1509  160.796   2.2090 -0.8796692 3.083195 
1 1 1    8   34    2 o  102.469   1.6909  103.895   3.3832   99.475   4.2982  111.093   5.4853   99.659   2.1565  105.280   2.6051 -5.621132 3.381836 
1 1 1    8   34    3 o  163.007   1.3960  265.965   4.5500  261.800   6.3474  270.366   6.5255  161.696   1.9628  164.318   1.9856 -2.621506 2.791989 
1 1 1    8   34    4 o   46.076   2.5995   21.251   2.3853   18.657   3.2761   24.179   3.4800   43.086   3.8017   49.066   3.5462 -5.979454 5.198934 
1 1 1    8   34    5 o   69.155   1.8762   47.856   2.5923   46.129   3.5667   49.790   3.7742   67.836   2.6289   70.474   2.6777 -2.638016 3.752486 
1 1 1    8   34    6 o  160.048   1.6164  257.695   5.0396  251.777   8.0534  261.504   6.4610  158.497   2.5406  161.598   1.9991 -3.101761 3.232778 
1 1 1    8   34    7 o  195.400   1.6162  380.721   6.1325  375.219   7.7641  389.846   9.9995  193.572   2.0055  197.228   2.5350 -3.655716 3.232369 
1 1 1    8   34    8 f  282.683   1.7997  801.618   10.124  792.447   15.046  809.205   13.685  281.172   2.6757  284.193   2.4076 -3.021332 3.599409 
1 1 1    8   34    9 o  138.205   2.7082  181.242   5.7338  208.865   14.022  175.696   6.2832  143.978   4.8694  132.431   2.3723 11.54640 5.416471 
1 1 1    8   34   10 o  274.080   2.1574  751.944   11.269  758.461   19.128  748.480   13.946  274.863   3.4796  273.296   2.5514 1.567596 4.314785 
1 1 1    8   34   11 o   47.996   4.4019   23.253   4.2118   26.040   6.1668   20.817   5.7661   50.693   6.0824   45.298   6.3647 5.395500 8.803701 
1 1 1    8   34   12 o  126.556   2.0898  161.889   5.0619  156.723   8.4229  164.810   6.3330  124.895   3.3720  128.216   2.4697 -3.321259 4.179675 
1 1 1    8   34   13 o  101.546   3.1599   95.634   4.9260  117.593   12.178   91.338   5.3863  107.688   5.6543   95.404   2.8229 12.28382 6.319799 
1 1 1    8   34   14 o  144.757   2.0402  210.250   5.6677  210.468   9.4553  210.128   7.0807  144.742   3.2663  144.771   2.4455 -0.2923584E-01 4.080313 
1 1 1    8   34   15 o  127.063   2.2824  163.932   5.6999  151.744   8.7281  172.995   7.5266  122.839   3.5527  131.287   2.8665 -8.448151 4.564860 
1 1 1    8   34   16 o  134.843   2.2137  182.425   5.8567  183.974   9.2427  181.385   7.5705  135.261   3.4166  134.425   2.8159 0.8355103 4.427458 
1 1 1    8   34   17 o   93.494   2.7907   88.110   5.2154   87.308   7.4836   88.868   7.2722   93.067   4.0205   93.922   3.8714 -0.8551559 5.581438 
1 1 1    8   34   18 o  104.019   2.4082  106.849   4.7808  115.432   8.2156  102.455   5.8787  107.036   3.8378  101.001   2.9102 6.035126 4.816393 
1 1 1    8   34   19 o  106.010   2.9277  115.974   5.7053  106.767   10.124  120.258   6.9065  102.654   4.9311  109.367   3.1575 -6.713318 5.855341 
1 1 1    8   34   20 o   27.456   5.8608   6.2810   3.5491   13.246   6.1980   2.8829   4.3291   34.927   8.8564   19.984   7.6787 14.94311 11.72167 
1 1 1    8   34   21 o  100.081   3.1253  102.426   5.1199   99.825   10.995  103.146   5.7854   98.881   5.5599  101.281   2.8561 -2.399940 6.250573 
1 1 1    8   34   22 o   21.377   6.1932   2.1045   4.2213   3.0107   6.1776   1.3106   5.7817   22.426   9.0111   20.328   8.4985 2.098196 12.38645 
1 1 1    8   34   23 o   29.356   5.9953   8.6354   3.6354   12.756   6.1402   6.4115   4.5110   33.913   8.9293   24.799   8.0026 9.114676 11.99062 
1 1 1    8   34   24 o   36.130   5.2300   12.776   3.6430   20.014   6.1708   8.9043   4.5134   43.714   7.0581   28.546   7.7197 15.16820 10.46001 
1 1 1    8   34   25 o   21.929   5.9399   3.8138   3.3777   4.3084   6.3183   3.6159   3.9968   23.593   9.2322   20.265   7.4765 3.327679 11.87990 
1 1 1    8   34   26 o   64.327   4.4184   43.553   4.1742   42.810   10.236   43.701   4.5716   63.016   8.1217   65.637   3.4825 -2.621391 8.836806 
1 1 1    8   34   27 o   52.329   3.7540   28.606   3.6922   27.997   6.3703   28.915   4.5308   51.555   6.1781   53.102   4.2662 -1.546295 7.507981 
1 1 1    8   34   28 o   33.883   6.3387   13.269   4.3692   12.322   6.1517   14.233   6.2068   32.625   9.0926   35.140   8.8341 -2.514984 12.67743 
1 1 1    8   34   29 o   28.594   5.9906   9.5745   3.7229   7.3564   5.9870   10.973   4.7538   26.090   9.1968   31.098   7.6791 -5.008112 11.98124 
1 1 1    8   34   30 o   50.351   4.8824   23.921   4.4050   35.891   8.9702   20.116   5.0567   57.051   7.8615   43.651   5.7922 13.40023 9.764864 
1 1 1    8   34   31 o   43.406   6.1289   19.085   5.0904   35.754   9.0124   11.276   6.1686   56.270   8.0082   30.541   9.2804 25.72873 12.25789 
1 1 1    8   34   32 o   44.994   5.8253   22.541   4.6287   26.390   8.8196   21.078   5.4378   45.954   9.8797   44.034   6.1746 1.920425 11.65051 
1 1 1    8   34   33 o   55.896   6.1360   0.0000   0.0000  ?   ?    34.063   6.8596  ?   ?    55.896   6.1360      ?      ? 
1 1 1    8   34   34 o   37.690   7.1392   0.0000   0.0000  ?   ?    16.532   5.1861  ?   ?    37.690   7.1392      ?      ? 
1 1 1    8   34   35 o   33.219   9.4723   0.0000   0.0000  ?   ?    14.753   6.6021  ?   ?    33.219   9.4723      ?      ? 
1 1 1    8   34   36 o   20.671   8.7487   0.0000   0.0000  ?   ?    3.4014   6.2516  ?   ?    20.671   8.7487      ?      ? 
1 1 1    8   34   37 o   29.405   11.005   0.0000   0.0000  ?   ?    13.062   8.7207  ?   ?    29.405   11.005      ?      ? 
1 1 1    8   34   38 o   19.814   9.2262   0.0000   0.0000  ?   ?   -1.0627   8.8899  ?   ?    19.814   9.2262      ?      ? 
1 1 1    8   35    0 o  160.689   2.8227  266.792   7.8324  244.426   15.323  274.703   9.1128  155.805   4.9283  165.572   2.7536 0.000000 0.000000 
1 1 1    8   35    1 o   95.384   1.6467   91.125   3.1403   90.612   4.3759   91.669   4.5091   95.110   2.3005   95.658   2.3569 -0.5488510 3.293480 
1 1 1    8   35    2 o  108.899   1.5230  118.807   3.3155  122.839   4.6847  114.761   4.6930  110.754   2.1149  107.044   2.1921 3.709335 3.045987 
1 1 1    8   35    3 o  209.518   1.5632  439.933   6.5091  442.137   8.7402  437.190   9.7534  210.126   2.0798  208.910   2.3343 1.216217 3.126435 
1 1 1    8   35    4 o   73.119   1.9383   53.704   2.8210   54.843   3.8309   52.355   4.1696   73.977   2.5892   72.261   2.8851 1.716179 3.876598 
1 1 1    8   35    5 o  172.111   1.4857  297.479   5.0866  305.610   6.9018  287.811   7.5258  174.707   1.9752  169.515   2.2198 5.192001 2.971379 
1 1 1    8   35    6 o   90.411   1.6797   82.212   3.0080   84.338   4.0155   79.494   4.5407   91.761   2.1880   89.061   2.5492 2.699905 3.359430 
1 1 1    8   35    7 o  126.858   1.4913  161.154   3.7705  160.729   5.1205  161.657   5.5727  126.684   2.0210  127.032   2.1934 -0.3481598 2.982521 
1 1 1    8   35    8 o   23.127   4.9783   5.4515   2.5175   6.2835   3.6325   4.6826   3.4922   24.525   7.0367   21.729   7.0441 2.796579 9.956616 
1 1 1    8   35    9 o  163.494   2.0312  269.357   6.5662  260.559   9.9823  276.066   8.7176  161.084   3.0985  165.905   2.6273 -4.820953 4.062417 
1 1 1    8   35   10 o  116.191   2.2336  127.410   5.0149  170.100   8.5479  105.004   6.1927  130.115   3.2847  102.267   3.0277 27.84889 4.467267 
1 1 1    8   35   11 o  141.483   2.1097  200.627   5.8997  202.994   9.0882  198.903   7.7560  142.163   3.1964  140.803   2.7542 1.359985 4.219338 
1 1 1    8   35   12 o   76.829   2.9763   59.817   4.4756   57.830   7.0341   61.169   5.8013   75.686   4.6469   77.973   3.7201 -2.286713 5.952533 
1 1 1    8   35   13 o   99.603   2.4755   98.822   4.8141  104.082   7.7823   95.561   6.1271  101.674   3.8271   97.531   3.1411 4.142593 4.951090 
1 1 1    8   35   14 o   68.557   3.4407   47.286   4.7046   51.349   6.9680   43.883   6.3779   71.244   4.8902   65.869   4.8413 5.375450 6.881309 
1 1 1    8   35   15 o   50.038   4.2017   24.926   4.1454   28.814   6.5711   22.355   5.3426   53.174   6.1789   46.903   5.6954 6.271706 8.403314 
1 1 1    8   35   16 o   48.879   5.7008   25.709   4.6120   23.883   9.2190   26.319   5.3264   46.816   10.132   50.943   5.2277 -4.127937 11.40150 
1 1 1    8   35   17 f  162.880   2.7391  270.841   7.8130  260.405   15.190  274.595   9.1105  160.393   4.7352  165.367   2.7546 -4.974304 5.478152 
1 1 1    8   35   18 o   65.956   3.7719   43.093   4.3722   46.664   8.6949   41.885   5.0582   67.487   6.4419   64.425   3.9256 3.061836 7.543801 
1 1 1    8   35   19 o  141.736   2.5543  202.573   7.2213  201.759   9.8492  203.520   10.619  141.471   3.4810  142.000   3.7392 -0.5284424 5.108679 
1 1 1    8   35   20 o   89.123   3.2145   81.830   5.6413   89.913   7.6082   71.959   8.4074   94.229   4.0371   84.017   5.0034 10.21186 6.428991 
1 1 1    8   35   21 o   72.323   3.0980   51.117   4.3835   63.820   7.1673   43.526   5.5406   79.182   4.5258   65.464   4.2318 13.71841 6.196052 
1 1 1    8   35   22 o   57.136   3.6689   32.136   3.9526   37.420   7.0621   29.726   4.7697   60.230   5.8626   54.041   4.4130 6.189289 7.337889 
1 1 1    8   35   23 o   40.827   5.7885   17.330   3.8839   19.626   8.4213   16.710   4.3773   41.380   10.222   40.273   5.4345 1.107067 11.57691 
1 1 1    8   35   24 o   85.118   2.6649   73.031   4.1838   75.011   7.5901   72.168   5.0143   85.692   4.4287   84.545   2.9655 1.147148 5.329899 
1 1 1    8   35   25 o   47.632   5.9203   26.152   4.0662   23.421   9.6955   26.735   4.4792   44.202   10.998   51.061   4.3861 -6.859211 11.84063 
1 1 1    8   35   26 o   80.350   2.9633   65.109   4.5698   69.726   7.7311   62.629   5.6655   82.262   4.6991   78.438   3.6115 3.823891 5.926553 
1 1 1    8   35   27 o   38.690   5.9039   17.124   4.4329   17.896   6.1526   16.290   6.3924   39.802   8.0105   37.577   8.6750 2.224789 11.80777 
1 1 1    8   35   28 f   29.752   5.7995   10.558   3.7204   6.4171   5.9350   13.238   4.7750   25.024   9.1229   34.479   7.1631 -9.454828 11.59896 
1 1 1    8   35   29 o   30.540   6.7097   10.208   4.0915   13.126   8.1776   9.2344   4.7254   32.724   10.781   28.356   7.9908 4.367449 13.41941 
1 1 1    8   35   30 o   32.491   6.4911   13.594   4.3507   9.5068   8.4078   15.089   5.0843   28.552   10.779   36.430   7.2353 -7.878016 12.98222 
1 1 1    8   35   31 f   34.865   6.7267   14.078   4.4199   18.311   8.5363   12.528   5.1664   37.226   10.822   32.504   7.9926 4.722221 13.45339 
1 1 1    8   35   32 o   38.641   6.5874   16.081   4.9324   29.203   8.8612   10.191   5.9372   48.583   9.4570   28.699   9.1729 19.88392 13.17487 
1 1 1    8   35   33 o   14.696   6.7330   0.0000   0.0000  ?   ?   -1.9225   4.5035  ?   ?    14.696   6.7330      ?      ? 
1 1 1    8   35   34 o   23.398   8.4870   0.0000   0.0000  ?   ?    6.5559   5.1308  ?   ?    23.398   8.4870      ?      ? 
1 1 1    8   35   35 o   38.154   8.8165   0.0000   0.0000  ?   ?    18.781   6.5977  ?   ?    38.154   8.8165      ?      ? 
1 1 1    8   35   36 o   17.818   8.5205   0.0000   0.0000  ?   ?   -5.3694   8.5249  ?   ?    17.818   8.5205      ?      ? 
1 1 1    8   35   37 f   18.380   8.2340   0.0000   0.0000  ?   ?    0.6531   6.2611  ?   ?    18.380   8.2340      ?      ? 
1 1 1    8   36    0 o   69.345   2.9587   48.544   4.0393   50.640   6.1688   46.971   5.3444   70.609   4.4036   68.081   3.9528 0.000000 0.000000 
1 1 1    8   36    1 o  164.345   2.0021  274.027   5.7532  277.302   6.6977  264.808   11.237  166.379   2.0128  162.311   3.4615 4.067566 4.004116 
1 1 1    8   36    2 o   52.088   2.5624   27.635   2.6349   31.035   3.6134   23.774   3.8506   55.582   3.2505   48.594   3.9620 6.987820 5.124805 
1 1 1    8   36    3 o  112.772   1.5149  127.310   3.4120  136.916   4.9021  118.283   4.7520  116.899   2.0967  108.644   2.1870 8.254570 3.029711 
1 1 1    8   36    4 o  131.441   1.4377  173.148   3.7777  175.831   5.2870  170.349   5.3997  132.486   1.9953  130.395   2.0705 2.090729 2.875460 
1 1 1    8   36    5 o   39.349   3.1411   15.682   2.4616   16.744   3.4120   14.529   3.5547   40.763   4.1852   37.935   4.6852 2.827839 6.282300 
1 1 1    8   36    6 o  124.643   1.4391  155.803   3.5823  159.346   4.9701  151.973   5.1679  126.126   1.9703  123.160   2.0981 2.966629 2.878158 
1 1 1    8   36    7 o   11.389   3.8852  -6.1924   2.7144 -10.8294   4.5076  -3.5543   3.3999   10.879   5.4025   11.899   5.5850 -1.019831 7.770437 
1 1 1    8   36    8 o   87.200   2.1182   75.559   3.6419   71.970   4.7199   80.840   5.7253   84.691   2.7866   89.710   3.1910 -5.019829 4.236404 
1 1 1    8   36    9 o  112.484   1.8374  127.519   3.9314  128.904   4.8742  124.940   6.6509  113.417   2.1488  111.551   2.9811 1.865936 3.674814 
1 1 1    8   36   10 o  154.503   2.4797  238.426   7.5278  231.456   9.7102  248.925   11.917  151.768   3.1990  157.238   3.7896 -5.470047 4.959334 
1 1 1    8   36   11 o   98.977   2.4395   99.325   4.7896   88.055   6.9372  109.590   6.6209   93.524   3.7088  104.429   3.1700 -10.90527 4.878953 
1 1 1    8   36   12 o  107.242   2.3195  115.471   4.9316  116.790   7.5040  114.468   6.5430  107.744   3.4823  106.740   3.0649 1.004112 4.638991 
1 1 1    8   36   13 o   37.464   5.4716   15.643   3.9588   10.392   6.1215   19.418   5.1901   31.254   9.1895   43.674   5.9419 -12.42021 10.94314 
1 1 1    8   36   14 o  102.020   2.3452  103.716   4.5822  108.044   7.7519  101.391   5.6810  103.560   3.7427  100.480   2.8269 3.080002 4.690335 
1 1 1    8   36   15 o   44.532   4.3409   19.289   3.6779   23.393   6.4904   17.347   4.4638   47.752   6.7960   41.313   5.4024 6.438477 8.681702 
1 1 1    8   36   16 o  104.534   2.8213  108.159   5.0189  114.516   10.428  106.243   5.7257  106.237   4.9080  102.832   2.7840 3.404686 5.642629 
1 1 1    8   36   17 o   76.800   2.8610   60.379   4.1858   57.117   6.9852   62.206   5.2285   75.024   4.6553   78.575   3.3270 -3.551231 5.721974 
1 1 1    8   36   18 f   33.005   6.9500   11.637   4.4318   11.639   9.3372   11.636   5.0351   33.288   11.509   32.722   7.7944 0.5659943 13.90008 
1 1 1    8   36   19 o   22.886   5.9610   2.8229   3.6311   8.9750   6.3224  -0.2050   4.4355   29.053   9.4794   16.720   7.2300 12.33304 11.92193 
1 1 1    8   36   20 o   78.311   2.8226   63.199   4.1818   59.034   7.0517   65.458   5.1936   76.095   4.6334   80.527   3.2248 -4.431709 5.645169 
1 1 1    8   36   21 o   19.940   5.5725   1.5978   3.6986  -4.5037   5.9006   5.5466   4.7469   16.240   7.5446   23.641   8.2030 -7.400576 11.14498 
1 1 1    8   36   22 o   54.771   3.7885   31.039   3.7766   30.623   6.9246   31.215   4.5056   54.162   6.3925   55.381   4.0679 -1.218777 7.577043 
1 1 1    8   36   23 o   49.384   4.4473   25.562   4.2561   25.532   6.9098   25.580   5.4026   49.074   7.0402   49.693   5.4359 -0.6189995 8.894579 
1 1 1    8   36   24 o   55.279   3.8407   32.406   3.8793   30.249   6.9473   33.383   4.6762   53.445   6.4995   57.114   4.0938 -3.668747 7.681319 
1 1 1    8   36   25 o   29.990   7.8892   0.0000   0.0000  ?   ?    10.138   4.7958  ?   ?    29.990   7.8892      ?      ? 
1 1 1    8   36   26 o   33.296   5.8139   12.009   3.7769   16.513   6.2449   9.4107   4.7425   37.871   8.4604   28.721   7.9768 9.150200 11.62786 
1 1 1    8   36   27 o   42.267   5.6147   20.176   4.5706   27.531   6.5882   13.351   6.3461   50.800   6.4845   33.733   9.1679 17.06656 11.22939 
1 1 1    8   36   28 o   85.428   3.4209   73.618   5.0512   81.473   10.310   71.137   5.7944   87.454   5.8944   83.403   3.4737 4.051056 6.841812 
1 1 1    8   36   29 o   57.916   4.5297   36.377   4.6442   36.795   8.8772   36.220   5.4494   57.010   7.7857   58.823   4.6320 -1.813816 9.059423 
1 1 1    8   36   30 f   96.413   3.2878   98.594   5.4849   95.412   10.789   99.703   6.3695   94.160   5.7288   98.666   3.2278 -4.505554 6.575595 
1 1 1    8   36   31 o   27.218   7.0795   9.1642   5.0502   5.9880   9.3946   10.455   5.9892   25.497   10.755   28.939   9.2093 -3.441334 14.15892 
1 1 1    8   36   32 o   28.864   9.2912   0.0000   0.0000  ?   ?    10.759   6.0834  ?   ?    28.864   9.2912      ?      ? 
1 1 1    8   36   33 o   21.876   8.3935   0.0000   0.0000  ?   ?    5.3050   5.1665  ?   ?    21.876   8.3935      ?      ? 
1 1 1    8   36   34 o   16.170   7.5547   0.0000   0.0000  ?   ?   -2.8568   6.0234  ?   ?    16.170   7.5547      ?      ? 
1 1 1    8   36   35 o   19.167   8.9302   0.0000   0.0000  ?   ?   -1.7468   8.3431  ?   ?    19.167   8.9302      ?      ? 
1 1 1    8   36   36 o   21.168   9.5718   0.0000   0.0000  ?   ?    2.1004   8.6524  ?   ?    21.168   9.5718      ?      ? 
1 1 1    8   37    0 o   62.470   3.2867   40.130   4.0299   36.395   5.8586   43.483   5.5521   59.548   4.9867   65.391   4.2828 0.000000 0.000000 
1 1 1    8   37    1 o  153.165   1.6052  235.875   4.8551  239.937   6.4087  230.404   7.4381  154.748   2.0707  151.583   2.4535 3.164993 3.210488 
1 1 1    8   37    2 o   25.095   4.7615   6.6934   2.5035   8.5289   3.4531   4.6596   3.6349   28.407   6.2471   21.782   7.1876 6.625547 9.523036 
1 1 1    8   37    3 o   48.966   2.6537   24.104   2.5965   23.484   3.5808   24.792   3.7706   48.306   3.7063   49.626   3.7990 -1.319668 5.307472 
1 1 1    8   37    4 o   82.982   1.7677   69.232   2.9262   72.398   4.0585   65.805   4.2229   84.973   2.3881   80.991   2.6070 3.981819 3.535475 
1 1 1    8   37    5 o  101.827   1.5912  103.992   3.2340  104.825   4.4444  103.055   4.7147  102.269   2.1729  101.385   2.3252 0.8837357 3.182433 
1 1 1    8   37    6 o   80.948   1.7903   65.651   2.8909   64.684   3.9351   66.784   4.2610   80.309   2.4500   81.587   2.6113 -1.277184 3.580688 
1 1 1    8   37    7 o  244.194   2.0977  592.824   9.2675  613.143   17.436  584.823   10.941  246.861   3.5315  241.527   2.2649 5.334412 4.195445 
1 1 1    8   37    8 o   56.537   2.9668   34.561   3.0223   38.630   3.7005   26.412   5.2375   62.015   2.9836   51.059   5.1289 10.95671 5.933592 
1 1 1    8   37    9 o  107.931   2.0610  118.251   3.9772  119.852   4.6917  114.161   7.4979  109.350   2.1453  106.513   3.5197 2.836807 4.121980 
1 1 1    8   37   10 f   65.157   3.1054   43.609   3.8413   40.449   6.4220   45.369   4.7932   63.178   5.0825   67.135   3.5698 -3.956970 6.210885 
1 1 1    8   37   11 o   83.970   2.7214   71.474   4.4556   69.180   7.0813   72.978   5.7325   82.770   4.2777   85.170   3.3653 -2.399071 5.442804 
1 1 1    8   37   12 o  106.429   2.2944  114.092   4.6606  113.419   7.8550  114.458   5.7898  106.092   3.7019  106.766   2.7114 -0.6731415 4.588719 
1 1 1    8   37   13 o   46.096   4.1618   22.048   3.6178   20.541   6.1305   22.854   4.4812   44.701   6.8573   47.492   4.7179 -2.791138 8.323509 
1 1 1    8   37   14 o  125.380   2.1555  157.996   5.1675  158.673   8.6974  157.626   6.4244  125.478   3.4657  125.283   2.5640 0.1950836 4.311053 
1 1 1    8   37   15 o   34.771   6.4989   11.444   3.9771   17.363   8.5745   9.8215   4.4892   39.387   10.635   30.155   7.4722 9.232595 12.99784 
1 1 1    8   37   16 o   44.124   5.9853   19.496   4.0828   23.506   9.6439   18.620   4.5066   45.577   10.743   42.670   5.2807 2.906628 11.97057 
1 1 1    8   37   17 f  105.092   2.4529  111.076   5.0431  114.172   8.0605  109.085   6.4647  106.180   3.7957  104.003   3.1079 2.177467 4.905752 
1 1 1    8   37   18 o   27.441   6.3583   7.3015   4.2055   11.698   6.2767   3.7199   5.6652   32.463   9.2292   22.418   8.7482 10.04593 12.71653 
1 1 1    8   37   19 o   50.144   4.0090   26.880   3.7629   22.973   6.2875   29.059   4.6969   46.893   6.7040   53.395   4.3983 -6.502041 8.018052 
1 1 1    8   37   20 f   54.793   3.4984   31.293   3.5700   29.406   6.2070   32.226   4.3641   53.269   5.8261   56.318   3.8745 -3.049309 6.996789 
1 1 1    8   37   21 o   60.395   4.4894   37.328   4.1996   39.588   9.8299   36.823   4.6448   60.630   8.1064   60.160   3.8604 0.4706078 8.978707 
1 1 1    8   37   22 o   41.787   4.8565   19.143   3.6059   18.050   6.4463   19.640   4.3502   40.002   8.3320   43.571   4.9921 -3.569504 9.713015 
1 1 1    8   37   23 f   39.442   5.0726   16.697   3.7677   17.677   6.2600   16.140   4.7179   39.675   8.1688   39.210   6.0161 0.4647560 10.14512 
1 1 1    8   37   24 o   54.540   5.7868   35.736   4.7168   28.636   10.121   37.706   5.3311   48.601   10.702   60.479   4.4074 -11.87791 11.57364 
1 1 1    8   37   25 o   23.353   5.9311   3.3310   3.6747   10.728   6.3338  -0.4222   4.5116   30.349   9.4409   16.356   7.1819 13.99279 11.86217 
1 1 1    8   37   26 o   42.422   5.6925   20.982   4.6405   12.177   6.5655   29.771   6.5597   31.991   9.5450   52.852   6.2057 -20.86078 11.38502 
1 1 1    8   37   27 o   36.805   6.2566   15.690   4.2221   17.334   7.9244   15.039   4.9893   37.102   10.313   36.507   7.0862 0.5949059 12.51311 
1 1 1    8   37   28 f   68.271   4.0789   52.022   4.6733   46.092   9.3097   54.019   5.4034   64.176   7.2533   72.365   3.7334 -8.188553 8.157717 
1 1 1    8   37   29 o   34.293   6.7544   14.443   4.3866   15.269   8.9686   14.184   5.0291   33.624   11.290   34.962   7.4173 -1.338493 13.50870 
1 1 1    8   37   30 o   71.749   4.1234   54.597   5.6355   61.063   9.7426   51.346   6.9086   74.058   6.5777   69.441   4.9744 4.617256 8.246899 
1 1 1    8   37   31 o   52.468   5.1836   30.986   5.2558   35.909   8.8352   28.290   6.5385   54.841   8.0553   50.095   6.5261 4.746304 10.36716 
1 1 1    8   37   32 o   48.887   5.2887   0.0000   0.0000  ?   ?    26.089   5.1710  ?   ?    48.887   5.2887      ?      ? 
1 1 1    8   37   33 o   42.702   5.9165   0.0000   0.0000  ?   ?    20.391   5.0530  ?   ?    42.702   5.9165      ?      ? 
1 1 1    8   37   34 o   20.572   8.6958   0.0000   0.0000  ?   ?    3.5606   6.1633  ?   ?    20.572   8.6958      ?      ? 
1 1 1    8   37   35 o   17.810   8.5175   0.0000   0.0000  ?   ?   -4.8141   8.5255  ?   ?    17.810   8.5175      ?      ? 
1 1 1    8   38    0 o   26.086   8.7676   9.1789   4.7387   7.5096   5.5605   13.608   9.0572   22.256   10.784   29.916   13.827 0.000000 0.000000 
1 1 1    8   38    1 o   68.183   2.1520   46.642   2.9320   45.181   4.0457   48.259   4.2553   67.062   3.0164   69.303   3.0701 -2.241310 4.303930 
1 1 1    8   38    2 f   65.861   2.1526   43.584   2.8331   43.634   3.9280   43.530   4.0901   65.907   2.9800   65.815   3.1073 0.9159088E-01 4.305265 
1 1 1    8   38    3 o   65.713   2.0952   43.501   2.7454   46.440   3.8360   40.415   3.9309   68.008   2.8203   63.417   3.0992 4.591347 4.190351 
1 1 1    8   38    4 o   66.148   2.0815   43.936   2.7514   43.584   3.8061   44.321   3.9821   65.877   2.8888   66.420   2.9977 -0.5433044 4.163090 
1 1 1    8   38    5 o   17.211   4.5852   1.4353   2.3477  -1.1729   3.2399   4.3194   3.4069   13.432   5.9727   20.991   6.9586 -7.558292 9.170324 
1 1 1    8   38    6 o  121.706   1.4893  148.518   3.6239  150.546   5.0791  146.414   5.1720  122.557   2.0721  120.855   2.1397 1.702599 2.978643 
1 1 1    8   38    7 o   98.289   1.6834   96.734   3.3028   99.537   4.8499   94.310   4.5102   99.607   2.4345   96.971   2.3255 2.636749 3.366751 
1 1 1    8   38    8 o  158.820   1.4278  252.812   4.5337  261.490   6.4397  244.284   6.3838  161.526   1.9934  156.113   2.0446 5.413605 2.855528 
1 1 1    8   38    9 o   45.804   4.2329   20.520   2.9529   20.047   3.2387   22.852   7.1896   44.602   3.6307   47.005   7.6476 -2.403522 8.465702 
1 1 1    8   38   10 o  154.132   2.0092  240.870   5.9176  231.408   9.8593  246.198   7.3983  151.626   3.2512  156.637   2.3616 -5.010864 4.018392 
1 1 1    8   38   11 o   25.261   5.4426   6.7733   3.4084   0.4156   5.7166   10.280   4.2456   19.547   8.3231   30.975   7.0152 -11.42758 10.88513 
1 1 1    8   38   12 o  106.206   2.2994  114.637   4.6727  110.217   7.7617  117.150   5.8519  104.463   3.7151  107.949   2.7105 -3.486092 4.598762 
1 1 1    8   38   13 o   99.392   2.8767   96.865   4.8504  106.292   10.203   94.113   5.5132  102.085   4.9974   96.699   2.8507 5.386620 5.753308 
1 1 1    8   38   14 o   22.965   5.5145   4.9328   3.4717  -1.7437   5.9478   8.3831   4.2757   18.128   8.0757   27.802   7.5116 -9.673891 11.02909 
1 1 1    8   38   15 o  103.724   3.0437   0.0000   0.0000  ?   ?   108.480   6.3140  ?   ?   103.724   3.0437      ?      ? 
1 1 1    8   38   16 o   14.367   4.7623  -4.2125   3.3449  -4.6429   5.3621  -3.9383   4.2796   15.218   7.1169   13.516   6.3298 1.702540 9.524512 
1 1 1    8   38   17 o   47.915   3.8965   23.753   3.4007   23.451   6.2281   23.882   4.0592   47.393   6.5707   48.437   4.1902 -1.044018 7.793082 
1 1 1    8   38   18 o   55.534   3.5406   31.495   3.7572   32.281   6.3524   31.072   4.6595   55.853   5.6867   55.215   4.2194 0.6373711 7.081128 
1 1 1    8   38   19 o   47.037   3.8790   22.471   3.5270   24.626   5.8914   21.267   4.4033   48.583   6.0633   45.492   4.8397 3.090641 7.757958 
1 1 1    8   38   20 o   60.074   3.2419   37.650   3.6469   35.584   6.2839   38.699   4.4783   58.499   5.3710   61.650   3.6320 -3.151276 6.483716 
1 1 1    8   38   21 o   29.414   5.7046   10.019   3.4305   8.0267   5.8221   11.078   4.2458   27.111   9.0967   31.717   6.8863 -4.606174 11.40921 
1 1 1    8   38   22 o  101.679   2.4273  103.476   4.5840  110.083   8.2784  100.554   5.5050  103.661   3.9930   99.696   2.7609 3.965584 4.854516 
1 1 1    8   38   23 o   16.297   5.0926  -1.0808   3.3875  -5.4362   5.6794   1.3243   4.2204   15.078   7.1151   17.516   7.2878 -2.438190 10.18511 
1 1 1    8   38   24 o   67.802   4.1483   48.582   4.7864   48.340   9.7052   48.659   5.5020   66.732   7.2718   68.873   3.9943 -2.141304 8.296624 
1 1 1    8   38   25 o   25.705   6.1927   7.7430   4.0919   0.5986   8.0843   10.204   4.7445   21.708   9.5698   29.702   7.8623 -7.994638 12.38532 
1 1 1    8   38   26 o   32.969   6.7178   11.017   4.2680   20.515   8.5209   7.8357   4.9312   40.003   10.512   25.935   8.3669 14.06837 13.43562 
1 1 1    8   38   27 o   40.253   5.9112   17.681   4.1628   22.442   8.3379   16.101   4.8045   42.078   10.035   38.428   6.2512 3.649971 11.82241 
1 1 1    8   38   28 o   26.709   7.2837   7.5076   5.1467   11.405   9.3787   5.8282   6.1566   29.772   11.342   23.645   9.1418 6.126883 14.56748 
1 1 1    8   38   29 o   29.846   6.7414   8.6792   4.8625   21.167   8.4104   2.4093   5.9596   39.655   10.455   20.037   8.5139 19.61828 13.48285 
1 1 1    8   38   30 o   22.014   6.5142   4.3415   4.7773   2.7664   7.8052   5.2851   6.0411   21.608   9.4675   22.419   8.9501 -0.8102798 13.02835 
1 1 1    8   38   31 o   28.993   8.3495   0.0000   0.0000  ?   ?    10.741   5.1049  ?   ?    28.993   8.3495      ?      ? 
1 1 1    8   38   32 o   17.459   7.5548   0.0000   0.0000  ?   ?    1.2912   4.8492  ?   ?    17.459   7.5548      ?      ? 
1 1 1    8   38   33 o   46.278   6.9122   0.0000   0.0000  ?   ?    25.047   6.3977  ?   ?    46.278   6.9122      ?      ? 
1 1 1    8   38   34 o   20.458   9.4168   0.0000   0.0000  ?   ?    0.9276   8.9253  ?   ?    20.458   9.4168      ?      ? 
1 1 1    8   39    0 o  214.501   2.1876  460.784   9.3539  473.178   13.834  450.346   12.696  217.132   3.1872  211.870   2.9975 0.000000 0.000000 
1 1 1    8   39    1 o   37.874   3.4814   14.551   2.6353   14.569   3.6604   14.532   3.7970   37.909   4.8279   37.840   5.0172 0.6946564E-01 6.962813 
1 1 1    8   39    2 o  148.319   1.6246  220.867   4.7243  221.640   6.1118  219.721   7.4467  148.688   2.0552  147.950   2.5166 0.7379761 3.249205 
1 1 1    8   39    3 o   75.827   1.9100   57.752   2.8958   57.766   4.0484   57.738   4.1439   75.840   2.6690   75.814   2.7329 0.2618408E-01 3.820016 
1 1 1    8   39    4 o   72.448   1.9635   52.807   2.8411   55.222   3.9844   50.309   4.0523   74.146   2.6869   70.750   2.8638 3.396194 3.926916 
1 1 1    8   39    5 o   87.638   1.7328   77.271   3.0283   79.870   4.1713   74.375   4.4034   89.215   2.3378   86.062   2.5583 3.153015 3.465584 
1 1 1    8   39    6 o   41.369   3.1565   17.316   2.6097   17.998   3.7797   16.694   3.6077   42.145   4.4841   40.594   4.4436 1.551373 6.312934 
1 1 1    8   39    7 o   65.425   2.1545   43.207   2.7822   43.898   3.6673   42.271   4.2704   66.079   2.7749   64.772   3.2965 1.307083 4.308970 
1 1 1    8   39    8 o   80.640   2.2653   65.569   3.6324   65.049   5.4248   65.991   4.8905   80.316   3.3771   80.964   3.0202 -0.6470261 4.530645 
1 1 1    8   39    9 o   75.207   1.6890   56.775   2.5346   57.379   3.7219   56.253   3.4612   75.569   2.4626   74.845   2.3123 0.7240219 3.378033 
1 1 1    8   39   10 o   65.493   2.9777   43.093   3.7392   45.069   6.3109   42.025   4.6417   66.508   4.7444   64.477   3.5995 2.031601 5.955351 
1 1 1    8   39   11 o   47.055   4.9154   23.675   3.8018   22.766   7.6800   23.971   4.3756   45.581   8.7363   48.529   4.5082 -2.948563 9.830874 
1 1 1    8   39   12 o   40.139   5.5015   16.781   3.7863   18.353   7.6048   16.263   4.3658   40.485   9.5379   39.793   5.4857 0.6921730 11.00291 
1 1 1    8   39   13 o   48.228   4.6685   26.929   3.9190   16.594   6.2136   33.756   5.0501   38.869   8.2434   57.587   4.3848 -18.71772 9.336981 
1 1 1    8   39   14 o   52.917   3.6037   27.967   3.6857   31.671   6.1985   25.942   4.5842   55.419   5.5925   50.416   4.5464 5.002800 7.207307 
1 1 1    8   39   15 o   52.700   5.3907   30.565   4.1439   28.541   9.6324   31.025   4.5904   50.202   9.9474   55.198   4.1581 -4.995869 10.78149 
1 1 1    8   39   16 f   47.250   3.7884   22.607   3.4819   24.854   5.7279   21.290   4.3852   48.938   5.8522   45.562   4.8123 3.375622 7.576719 
1 1 1    8   39   17 o   32.414   5.8072   11.845   3.7927   10.128   5.4240   13.489   5.3055   30.008   8.5949   34.820   7.8117 -4.812023 11.61447 
1 1 1    8   39   18 o   43.342   4.1996   19.080   3.5759   23.319   5.7536   16.411   4.5645   47.079   6.1106   39.604   5.7626 7.475178 8.399239 
1 1 1    8   39   19 o   44.181   4.1533   20.597   3.5059   19.878   5.8236   21.006   4.3907   43.258   6.7312   45.104   4.8673 -1.845795 8.306645 
1 1 1    8   39   20 o   96.339   2.3652   94.898   4.4099   92.370   7.1504   96.449   5.6022   95.084   3.7600   97.594   2.8702 -2.509811 4.730302 
1 1 1    8   39   21 o   21.808   5.9792   4.0161   3.6548   4.5326   5.8769   3.6903   4.6671   22.867   8.9130   20.749   7.9727 2.118599 11.95850 
1 1 1    8   39   22 o   90.966   2.6063   82.842   4.5962   91.359   7.6363   78.004   5.7555   94.361   4.0463   87.571   3.2862 6.790291 5.212662 
1 1 1    8   39   23 f   19.598   6.0766   0.5003   3.8686   1.8505   8.1828   0.1116   4.3902   22.688   9.8156   16.507   7.1663 6.181023 12.15324 
1 1 1    8   39   24 o   36.019   6.3286   17.297   4.4106   10.365   9.0850   19.434   5.0451   29.484   11.183   42.553   5.9280 -13.06917 12.65710 
1 1 1    8   39   25 o   20.234   6.1842   0.2493   5.0619 -10.6398   9.0757   5.1661   6.0985   17.382   8.4171   23.085   9.0625 -5.702900 12.36838 
1 1 1    8   39   26 f   21.471   6.5155   2.6532   4.0923   3.1084   9.6775   2.5541   4.5159   24.092   10.549   18.850   7.6504 5.241583 13.03108 
1 1 1    8   39   27 o   51.946   4.8069   0.0000   0.0000  ?   ?    28.598   4.9940  ?   ?    51.946   4.8069      ?      ? 
1 1 1    8   39   28 o   28.226   6.7431   10.647   4.5809   7.6162   8.3448   11.955   5.4805   25.648   10.404   30.804   8.5814 -5.156103 13.48611 
1 1 1    8   39   29 o   54.833   5.0473   33.715   5.3224   40.021   9.0879   30.423   6.5664   57.757   7.8674   51.909   6.3249 5.848122 10.09457 
1 1 1    8   39   30 o   64.350   4.5623   44.700   4.8522   51.742   10.492   42.783   5.4726   65.231   8.0418   63.469   4.3113 1.762867 9.124575 
1 1 1    8   39   31 o   27.715   9.1365   0.0000   0.0000  ?   ?    10.310   5.8732  ?   ?    27.715   9.1365      ?      ? 
1 1 1    8   39   32 o   32.020   9.4969   0.0000   0.0000  ?   ?    14.159   6.5126  ?   ?    32.020   9.4969      ?      ? 
1 1 1    8   39   33 o   23.354   10.137   0.0000   0.0000  ?   ?    6.8662   8.7814  ?   ?    23.354   10.137      ?      ? 
1 1 1    8   40    0 o   11.295   5.4379  -2.1320   3.5170  -0.9852   5.2991  -3.0348   4.7019   12.356   8.2383   10.234   7.1003 0.000000 0.000000 
1 1 1    8   40    1 o   26.852   5.0328   6.7988   2.8174   12.223   4.6909   3.7378   3.5238   33.671   7.1783   20.032   7.0562 13.63850 10.06570 
1 1 1    8   40    2 o  102.252   1.6485  105.123   3.3676  109.582   4.7317  100.546   4.7938  104.464   2.2647  100.040   2.3960 4.424164 3.296923 
1 1 1    8   40    3 o   70.246   2.0069   49.689   2.8164   50.001   3.8992   49.349   4.0723   70.489   2.7659   70.004   2.9086 0.4846420 4.013739 
1 1 1    8   40    4 o  108.360   1.5564  118.023   3.3675  125.688   4.7621  110.356   4.7627  111.897   2.1279  104.822   2.2718 7.074669 3.112704 
1 1 1    8   40    5 o   95.369   1.6940   91.527   3.1937   92.240   4.2182   90.570   4.8890   95.842   2.2006   94.897   2.5759 0.9445419 3.387923 
1 1 1    8   40    6 f   64.193   2.2666   40.955   2.8775   50.704   4.3472   33.352   3.8388   70.915   3.0651   57.470   3.3398 13.44420 4.533128 
1 1 1    8   40    7 o   67.547   1.9961   45.945   2.6912   45.874   3.6891   46.026   3.9345   67.506   2.7324   67.588   2.9107 -0.8134460E-01 3.992262 
1 1 1    8   40    8 o   20.672   4.3806   4.1313   1.9617   2.7928   2.5050   6.2539   3.1545   17.212   5.9603   24.132   6.4215 -6.920332 8.761291 
1 1 1    8   40    9 f   28.325   4.4981   8.9651   2.4410   10.116   3.0143   6.7729   4.1604   31.473   4.7888   25.178   7.6156 6.294550 8.996123 
1 1 1    8   40   10 o   44.480   4.6760   18.772   3.6801   24.816   7.5249   16.871   4.2191   48.416   7.7711   40.545   5.2029 7.870571 9.352029 
1 1 1    8   40   11 o   76.377   2.7901   56.303   4.1291   71.746   6.9815   47.996   5.1207   83.961   4.1576   68.792   3.7219 15.16934 5.580168 
1 1 1    8   40   12 o   87.166   2.5641   78.007   4.2047   74.104   7.2055   80.023   5.1777   85.277   4.2247   89.056   2.9070 -3.778488 5.128272 
1 1 1    8   40   13 o   76.330   2.8013   58.854   4.0137   60.486   7.0485   58.071   4.8827   76.888   4.5836   75.772   3.2220 1.116280 5.602697 
1 1 1    8   40   14 o   42.989   6.1033   24.601   3.9714   13.829   9.1960   27.071   4.4032   34.514   11.432   51.465   4.2778 -16.95030 12.20663 
1 1 1    8   40   15 o   20.425   5.6087   3.1350   3.1798   4.2692   5.2868   2.4921   3.9803   22.242   8.5031   18.608   7.3162 3.634321 11.21737 
1 1 1    8   40   16 o   39.802   5.2370   17.080   4.0241   28.911   6.1263   8.1019   5.3369   52.545   5.8296   27.058   8.7018 25.48759 10.47400 
1 1 1    8   40   17 o   32.324   5.4537   12.039   3.4426   9.9572   5.5303   13.356   4.3988   29.609   8.7436   35.038   6.5207 -5.428339 10.90733 
1 1 1    8   40   18 o   45.459   3.9971   21.801   3.4832   21.377   5.7684   22.044   4.3699   44.782   6.4405   46.136   4.7359 -1.354015 7.994293 
1 1 1    8   40   19 o   16.607   5.0608  -0.3016   3.2305  -4.5601   5.2486   2.2956   4.0989   14.792   6.9421   18.422   7.3657 -3.629937 10.12159 
1 1 1    8   40   20 o   16.919   5.2733  -0.8347   3.4025   0.9939   5.4680  -1.9902   4.3465   19.051   8.1268   14.787   6.7221 4.263053 10.54662 
1 1 1    8   40   21 o   25.220   6.1969   7.0224   3.8015   6.0893   6.1168   7.6097   4.8524   24.534   9.2096   25.906   8.2940 -1.371593 12.39382 
1 1 1    8   40   22 o   25.510   6.0104   7.5324   3.6060   5.9557   5.9029   8.4711   4.5546   24.018   9.0408   27.003   7.9224 -2.985903 12.02087 
1 1 1    8   40   23 o   34.891   6.5290   9.6485   4.1787   28.794   9.5184   5.0776   4.6508   47.737   10.264   22.046   8.0720 25.69089 13.05807 
1 1 1    8   40   24 o   23.961   6.3924   6.0637   3.7618   4.8225   8.3124   6.3833   4.2185   24.283   10.173   23.640   7.7432 0.6429958 12.78486 
1 1 1    8   40   25 o   26.890   6.7257   8.1254   4.1432   10.797   7.9891   7.1426   4.8457   29.088   10.586   24.691   8.2989 4.396420 13.45150 
1 1 1    8   40   26 o   29.363   5.9565   12.052   4.1252   3.3269   8.0256   15.185   4.8091   22.481   9.7233   36.246   6.8829 -13.76444 11.91293 
1 1 1    8   40   27 o   16.432   5.5301  -4.9369   4.6363  -2.7201   7.9056  -6.0989   5.7239   18.608   8.6786   14.256   6.8564 4.352300 11.06020 
1 1 1    8   40   28 o   43.220   6.3730   23.447   5.1509   25.557   8.9298   22.394   6.3056   42.717   10.510   43.722   7.2110 -1.004963 12.74606 
1 1 1    8   40   29 o   31.118   6.8098   11.145   4.1045   19.153   8.5826   8.7704   4.6737   35.907   10.954   26.329   8.0936 9.577478 13.61957 
1 1 1    8   40   30 o   29.994   7.9609   0.0000   0.0000  ?   ?    11.403   4.8560  ?   ?    29.994   7.9609      ?      ? 
1 1 1    8   40   31 o   23.524   8.2539   0.0000   0.0000  ?   ?    6.9931   4.8173  ?   ?    23.524   8.2539      ?      ? 
1 1 1    8   40   32 o   19.246   8.9592   0.0000   0.0000  ?   ?    0.6231   8.3754  ?   ?    19.246   8.9592      ?      ? 
1 1 1    8   41    0 o   91.177   2.4721   84.222   4.4683   81.379   6.6121   86.611   6.0618   89.696   3.6995   92.658   3.2800 0.000000 0.000000 
1 1 1    8   41    1 o   46.067   2.7687   21.509   2.5497   20.822   3.5404   22.249   3.6751   45.305   3.9072   46.829   3.9239 -1.524166 5.537490 
1 1 1    8   41    2 o   52.248   2.6489   28.120   2.7157   33.315   3.7707   22.522   3.9144   57.425   3.2831   47.072   4.1579 10.35339 5.297853 
1 1 1    8   41    3 o  114.038   1.8648  130.376   4.0446  129.175   4.9893  132.680   6.9077  113.391   2.2000  114.686   3.0115 -1.295654 3.729551 
1 1 1    8   41    4 o   65.253   2.1218   42.950   2.7683   44.447   3.9408   41.492   3.8897   66.382   2.9682   64.125   3.0329 2.257286 4.243686 
1 1 1    8   41    5 o  139.542   1.5546  195.377   4.3159  198.447   6.4645  192.909   5.7971  140.497   2.3006  138.587   2.0915 1.910599 3.109198 
1 1 1    8   41    6 o   19.054   4.7888   3.3386   2.2938   2.9415   3.1177   3.8073   3.3867   18.215   6.6148   19.894   6.9263 -1.678381 9.577564 
1 1 1    8   41    7 o   87.123   1.8503   77.403   3.1235   80.616   4.0014   72.391   4.9973   89.551   2.2342   84.694   2.9502 4.856445 3.700697 
1 1 1    8   41    8 o   46.439   2.5562   21.850   2.3731   21.174   3.2991   22.576   3.4162   45.696   3.6098   47.183   3.6202 -1.486549 5.112390 
1 1 1    8   41    9 o   20.266   4.5022   4.1979   2.1311   2.3566   3.1021   5.8437   2.9327   17.261   6.5383   23.271   6.1912 -6.010187 9.004441 
1 1 1    8   41   10 o   86.582   1.8203   73.912   3.0238   70.059   3.7344   81.249   5.1530   83.458   2.2373   89.707   2.8721 -6.249733 3.640699 
1 1 1    8   41   11 o  113.990   2.2085  133.646   4.7831  124.586   7.9921  138.702   5.9704  110.696   3.6099  117.285   2.5452 -6.589500 4.417011 
1 1 1    8   41   12 o   97.421   2.3818   94.848   4.4233  101.533   7.6004   91.424   5.4393   99.765   3.8092   95.078   2.8604 4.686760 4.763605 
1 1 1    8   41   13 o   79.456   2.7465   65.745   4.1486   59.967   6.8708   69.060   5.2044   76.376   4.4981   82.536   3.1528 -6.160545 5.492977 
1 1 1    8   41   14 o   41.863   4.7133   20.910   3.4334   12.958   5.6319   25.614   4.3314   33.764   8.3710   49.963   4.3346 -16.19921 9.426674 
1 1 1    8   41   15 o   24.336   5.9541   6.1492   3.4175   6.6009   5.8071   5.9099   4.2270   25.208   9.0402   23.464   7.7510 1.743414 11.90815 
1 1 1    8   41   16 o   18.543   5.5404   1.0475   3.3838   2.4472   5.7260   0.2963   4.1946   20.663   8.5363   16.422   7.0652 4.241112 11.08085 
1 1 1    8   41   17 o   28.302   5.7087   8.7249   3.3468   11.335   5.3708   7.0683   4.2792   31.395   8.3903   25.210   7.7435 6.184820 11.41750 
1 1 1    8   41   18 o   28.284   7.2442   0.0000   0.0000  ?   ?    9.0061   4.1160  ?   ?    28.284   7.2442      ?      ? 
1 1 1    8   41   19 f   51.697   3.8832   28.712   3.8788   25.982   6.1501   30.514   4.9982   49.216   6.2481   54.177   4.6128 -4.961525 7.766345 
1 1 1    8   41   20 o   33.963   5.2630   14.691   3.6489   6.5010   5.8420   19.930   4.6724   24.572   9.0420   43.354   5.3887 -18.78208 10.52590 
1 1 1    8   41   21 o   23.768   6.0308   6.2680   3.6788   4.5929   5.8557   7.3602   4.7283   22.358   8.8475   25.177   8.1978 -2.818823 12.06159 
1 1 1    8   41   22 o   42.797   5.8136   0.0000   0.0000  ?   ?    19.754   4.9760  ?   ?    42.797   5.8136      ?      ? 
1 1 1    8   41   23 o   57.641   4.6955   39.258   4.4562   31.534   8.7640   41.951   5.1751   51.793   8.4606   63.489   4.0755 -11.69650 9.391064 
1 1 1    8   41   24 o   25.962   7.0757   7.6483   4.9240   9.5602   8.7148   6.7517   5.9678   27.640   10.837   24.283   9.1004 3.356567 14.15138 
1 1 1    8   41   25 f   43.184   6.1857   25.410   5.0534   15.732   8.2040   31.327   6.4148   33.243   10.798   53.126   6.0374 -19.88256 12.37145 
1 1 1    8   41   26 o   45.746   10.130   28.393   9.0227   28.393   9.0227  ?   ?    45.746   10.130  ?   ?       ?      ? 
1 1 1    8   41   27 o   45.917   5.7082   25.484   4.3997   26.311   8.6838   25.198   5.1032   43.855   10.102   47.979   5.3181 -4.124405 11.41635 
1 1 1    8   41   28 o   19.836   6.1681   0.6382   4.0210   7.3262   8.3756  -1.3650   4.5838   24.695   10.270   14.978   6.8338 9.717032 12.33610 
1 1 1    8   41   29 o   31.532   7.8070   0.0000   0.0000  ?   ?    12.478   4.9037  ?   ?    31.532   7.8070      ?      ? 
1 1 1    8   41   30 o   36.749   7.1098   0.0000   0.0000  ?   ?    16.550   5.0391  ?   ?    36.749   7.1098      ?      ? 
1 1 1    8   42    0 o   39.779   5.7256   18.111   3.8352   11.382   5.1062   26.820   5.8092   29.251   9.8075   50.308   5.9115 0.000000 0.000000 
1 1 1    8   42    1 o   39.943   3.7359   17.101   2.7773   11.754   3.9505   22.326   3.9051   33.094   6.1978   46.791   4.1729 -13.69676 7.471721 
1 1 1    8   42    2 o   18.930   4.9326   0.9708   2.6681   6.8745   4.5340  -2.1564   3.2999   25.292   8.0091   12.567   5.7600 12.72512 9.865288 
1 1 1    8   42    3 o   52.800   2.4622   28.270   2.6000   28.542   3.7004   28.004   3.6539   53.050   3.4877   52.550   3.4766 0.5003090 4.924494 
1 1 1    8   42    4 o   31.440   3.9872   10.417   2.4389   8.7358   3.3769   12.251   3.5263   28.417   6.1169   34.463   5.1160 -6.046587 7.974334 
1 1 1    8   42    5 o   42.239   2.8190   17.804   2.3404   13.783   3.0908   23.209   3.5832   36.721   4.2086   47.757   3.7516 -11.03582 5.637929 
1 1 1    8   42    6 o   62.136   2.2214   38.956   2.7494   34.324   3.7724   44.206   4.0155   58.185   3.2417   66.087   3.0380 -7.901886 4.442791 
1 1 1    8   42    7 o   31.045   3.8832   10.559   2.2701   15.134   3.2338   6.1139   3.1876   38.438   4.2065   23.652   6.5285 14.78535 7.766314 
1 1 1    8   42    8 o   14.497   4.4329  -0.4475   2.4735  -3.7652   4.1004   1.4505   3.1013   13.122   6.1544   15.872   6.3816 -2.749686 8.865738 
1 1 1    8   42    9 o   66.882   2.6113   42.602   2.8809   51.018   6.4239   40.483   3.2233   70.421   4.5610   63.343   2.5443 7.078213 5.222682 
1 1 1    8   42   10 o   44.245   4.4841   22.666   3.4133   16.297   5.8580   25.940   4.1999   38.160   7.9386   50.331   4.1723 -12.17092 8.968204 
1 1 1    8   42   11 o   84.466   2.5073   71.988   4.0215   74.764   6.9174   70.571   4.9426   85.455   4.0474   83.477   2.9605 1.978500 5.014524 
1 1 1    8   42   12 o   43.150   4.1799   18.731   3.4400   22.781   6.0322   16.779   4.1877   46.194   6.5292   40.105   5.2209 6.088959 8.359879 
1 1 1    8   42   13 o   70.886   4.0230   57.286   4.3715   45.600   9.5599   60.375   4.9156   64.708   7.3870   77.064   3.1892 -12.35632 8.046021 
1 1 1    8   42   14 o   75.774   2.7535   57.740   4.0154   62.645   6.7696   55.078   4.9875   77.998   4.3396   73.551   3.3905 4.447609 5.507061 
1 1 1    8   42   15 o   21.479   5.9651   3.7334   3.7504   3.1170   5.6486   4.2194   5.0155   21.220   8.5792   21.737   8.2903 -0.5171776 11.93026 
1 1 1    8   42   16 o   47.973   3.8429   22.883   3.5187   28.844   6.1895   20.037   4.2771   52.100   5.9400   43.846   4.8774 8.254055 7.685838 
1 1 1    8   42   17 o   22.166   6.0073   4.3195   3.6334   6.2998   5.9549   3.1450   4.5860   24.513   9.1096   19.818   7.8338 4.695103 12.01466 
1 1 1    8   42   18 o   39.183   5.1719   19.033   3.6902   11.911   6.0074   23.350   4.6766   31.277   9.0739   47.090   4.9656 -15.81233 10.34373 
1 1 1    8   42   19 o   34.592   5.7925   13.164   3.8010   18.580   6.6053   10.482   4.6477   39.333   8.6319   29.851   7.7267 9.481663 11.58496 
1 1 1    8   42   20 o   22.977   6.4997   4.5844   3.9692   6.0596   8.3340   4.1516   4.5141   25.234   10.342   20.721   7.8760 4.512669 12.99947 
1 1 1    8   42   21 o   47.813   4.9045   0.0000   0.0000  ?   ?    24.217   4.6900  ?   ?    47.813   4.9045      ?      ? 
1 1 1    8   42   22 o   27.434   6.6117   7.7570   3.9010   14.407   7.8478   5.5746   4.4958   32.563   10.560   22.305   7.9588 10.25800 13.22331 
1 1 1    8   42   23 o   34.888   7.6244   17.474   5.9901   14.448   8.9303   19.949   8.0765   31.572   11.222   38.205   10.325 -6.632629 15.24878 
1 1 1    8   42   24 f   29.439   7.0873   10.741   4.7579   16.779   8.4362   7.9242   5.7616   33.796   10.948   25.082   9.0038 8.714186 14.17456 
1 1 1    8   42   25 o   41.804   5.8759   22.706   4.0796   19.499   8.2620   23.740   4.6914   36.801   10.630   46.807   5.0114 -10.00583 11.75189 
1 1 1    8   42   26 o   49.473   5.7225   27.709   4.5105   34.529   9.8863   25.916   5.0687   50.244   10.193   48.701   5.2039 1.542732 11.44499 
1 1 1    8   42   27 o   41.095   6.4628   22.793   4.4056   21.111   9.7203   23.228   4.9424   36.296   11.751   45.895   5.3845 -9.598644 12.92562 
1 1 1    8   42   28 o   40.133   6.2202   25.457   4.5981   13.078   9.6401   29.103   5.2316   28.733   11.358   51.534   5.0759 -22.80070 12.44031 
1 1 1    8   42   29 o   16.113   7.2034   0.0000   0.0000  ?   ?    0.5243   4.7697  ?   ?    16.113   7.2034      ?      ? 
1 1 1    8   43    0 o   11.910   5.5159  -0.3832   3.2372  -2.5720   4.7064   1.5821   4.4597   10.423   7.1886   13.398   8.3681 0.000000 0.000000 
1 1 1    8   43    1 o   18.347   4.6219   2.4397   2.3571  -0.3635   3.2527   5.5394   3.4204   14.045   6.1331   22.649   6.9161 -8.604058 9.243777 
1 1 1    8   43    2 o   37.932   3.4721   15.297   2.4702   20.003   3.5186   10.723   3.4687   44.247   3.9761   31.617   5.6931 12.62974 6.944169 
1 1 1    8   43    3 o   24.387   5.0494   6.2237   2.5886   8.2284   4.1499   4.9469   3.3118   27.197   7.4237   21.576   6.8464 5.620539 10.09870 
1 1 1    8   43    4 o   32.632   5.1198   12.892   3.3605   6.4701   5.4199   16.902   4.2833   24.940   8.7545   40.325   5.3110 -15.38436 10.23955 
1 1 1    8   43    5 o   56.501   2.2493   32.356   2.5389   30.269   3.5362   34.577   3.6476   54.608   3.2378   58.394   3.1232 -3.786545 4.498656 
1 1 1    8   43    6 o   29.526   4.9020   9.9915   3.0638   5.0051   4.5722   14.055   4.1275   22.422   8.0236   36.630   5.6340 -14.20773 9.804093 
1 1 1    8   43    7 o   53.383   2.7776   29.979   2.8192   26.350   4.6109   32.145   3.5628   50.512   4.5642   56.255   3.1667 -5.742889 5.555146 
1 1 1    8   43    8 o   64.362   2.8062   43.644   3.2036   39.870   6.0013   45.148   3.7886   61.969   4.8421   66.755   2.8377 -4.785809 5.612350 
1 1 1    8   43    9 o   28.996   5.5538   8.8501   3.2166   12.724   5.4668   6.7986   3.9782   33.267   8.2472   24.725   7.4407 8.542171 11.10762 
1 1 1    8   43   10 o   28.082   4.9632   9.7347   3.1661   2.2332   5.4473   13.562   3.8907   20.160   8.3270   36.003   5.4032 -15.84354 9.926395 
1 1 1    8   43   11 o   52.459   3.5510   28.311   3.5654   29.678   6.0329   27.577   4.4199   53.143   5.6761   51.774   4.2684 1.368378 7.101968 
1 1 1    8   43   12 o   40.110   4.8667   18.976   3.4529   13.709   5.8552   21.785   4.2755   34.368   8.5443   45.853   4.6622 -11.48513 9.733460 
1 1 1    8   43   13 o   71.187   2.8849   50.770   3.9082   56.886   6.7972   47.750   4.7768   74.024   4.5912   68.350   3.4944 5.674072 5.769732 
1 1 1    8   43   14 o   30.515   5.5025   10.996   3.2002   9.7919   5.9126   11.495   3.8059   28.724   9.1512   32.305   6.1128 -3.581589 11.00503 
1 1 1    8   43   15 o  103.354   2.4183  108.551   4.7165  112.275   8.2037  106.713   5.7644  104.263   3.9341  102.446   2.8134 1.817177 4.836575 
1 1 1    8   43   16 o   18.649   5.6414   0.9903   3.6109   3.0107   5.9954  -0.1597   4.5233   20.990   8.7068   16.309   7.1760 4.681067 11.28283 
1 1 1    8   43   17 o   79.452   2.9781   65.296   4.6001   67.533   7.4777   63.933   5.8349   80.187   4.6626   78.718   3.7062 1.469490 5.956193 
1 1 1    8   43   18 o   40.261   5.2211   16.453   3.9467   28.791   6.8768   10.392   4.8194   50.984   6.7440   29.538   7.9722 21.44566 10.44214 
1 1 1    8   43   19 o   50.302   5.3269   28.647   4.1904   29.739   9.0482   28.349   4.7281   48.708   9.6309   51.897   4.5552 -3.189228 10.65383 
1 1 1    8   43   20 o   21.534   6.2669   3.7426   4.5321  -1.6713   8.0680   6.2384   5.4780   19.582   8.9884   23.485   8.7352 -3.902700 12.53373 
1 1 1    8   43   21 o   31.516   7.2258   12.868   4.8666   16.163   9.0521   11.529   5.7717   33.129   11.343   29.903   8.9550 3.225563 14.45161 
1 1 1    8   43   22 o   32.118   7.1846   12.188   4.7590   21.516   9.2043   8.7852   5.5598   38.079   11.289   26.158   8.8894 11.92119 14.36912 
1 1 1    8   43   23 o   16.714   5.4436  -1.1215   3.9181  -5.6917   7.8760   0.3816   4.5167   17.135   8.1927   16.294   7.1701 0.8406410 10.88716 
1 1 1    8   43   24 o   74.900   3.8884   54.066   4.9276   78.194   10.900   47.869   5.5242   82.515   6.6051   67.285   4.1051 15.23004 7.776805 
1 1 1    8   43   25 o   21.266   6.3299   3.8398   4.1204   5.8962   8.1074   3.1236   4.7843   23.468   9.9492   19.064   7.8283 4.403839 12.65977 
1 1 1    8   43   26 o   28.039   6.0719   11.493   4.1291   4.0085   8.3004   13.954   4.7599   22.221   9.7493   33.857   7.2403 -11.63647 12.14376 
1 1 1    8   43   27 o   43.178   6.2031   25.664   4.4679   23.382   9.0959   26.389   5.1293   37.822   11.225   48.535   5.2842 -10.71225 12.40629 
1 1 1    8   44    0 o   12.515   5.5172  -1.3211   3.1470  -6.5383   4.3385   4.4723   4.5718   8.0092   5.7973   17.020   9.3888 0.000000 0.000000 
1 1 1    8   44    1 o   97.043   1.7744   94.761   3.4231   98.266   5.1692   92.024   4.5683   98.592   2.6215   95.495   2.3919 3.096130 3.548720 
1 1 1    8   44    2 o   31.012   4.2553   10.447   2.5341   10.613   3.7626   10.309   3.4281   31.151   6.2596   30.873   5.7661 0.2781925 8.510632 
1 1 1    8   44    3 o  173.652   1.7015  304.896   5.7736  301.471   9.1721  307.144   7.4303  172.672   2.6559  174.633   2.1274 -1.961563 3.402927 
1 1 1    8   44    4 o   27.531   5.3053   8.6188   3.0655   6.4467   4.4922   10.512   4.1937   24.336   7.9904   30.726   6.9813 -6.390411 10.61062 
1 1 1    8   44    5 o  112.820   1.9832  128.770   4.4598  129.969   6.5961  127.759   6.0530  113.249   2.9122  112.390   2.6929 0.8596039 3.966434 
1 1 1    8   44    6 o  104.342   2.1653  111.474   4.0968  108.171   7.5435  112.855   4.8790  102.901   3.6654  105.783   2.3061 -2.881683 4.330549 
1 1 1    8   44    7 o  104.620   2.3828  113.345   4.8326  103.266   7.6487  120.042   6.2347  100.416   3.8085  108.824   2.8646 -8.407860 4.765555 
1 1 1    8   44    8 o   83.509   2.6226   72.123   4.2297   68.499   6.8415   74.366   5.3814   81.519   4.1962   85.499   3.1471 -3.979721 5.245238 
1 1 1    8   44    9 o   29.748   5.5922   10.476   3.3925   8.5223   5.4391   11.721   4.3403   27.186   8.7888   32.310   6.9171 -5.123751 11.18435 
1 1 1    8   44   10 o  104.673   2.3726  111.744   4.8331  113.026   7.8024  110.946   6.1565  104.901   3.7189  104.445   2.9472 0.4559860 4.745153 
1 1 1    8   44   11 o   19.103   5.5757   1.3586   3.5027   4.8397   5.5148  -0.9954   4.5349   22.495   8.6615   15.710   7.0235 6.785419 11.15131 
1 1 1    8   44   12 o   63.949   4.2290   37.656   4.4410   56.679   10.349   33.363   4.9168   71.293   7.2579   56.605   4.3430 14.68792 8.458084 
1 1 1    8   44   13 o   31.853   5.2523   12.575   3.5589   5.9000   5.5003   17.382   4.6676   23.527   8.7526   40.178   5.8086 -16.65090 10.50464 
1 1 1    8   44   14 o   54.991   5.8754   40.636   5.3389   54.619   6.8479   18.965   8.5253   72.045   4.7525   37.937   10.747 34.10843 11.75072 
1 1 1    8   44   15 o   29.094   5.9348   9.5381   3.9261   15.776   5.9384   4.6941   5.2329   36.291   8.3499   21.897   8.4360 14.39420 11.86957 
1 1 1    8   44   16 o   47.823   4.5648   25.385   4.3278   23.365   6.3529   27.134   5.9117   45.677   6.9540   49.969   5.9155 -4.291058 9.129693 
1 1 1    8   44   17 f   39.352   6.2221   18.860   4.6388   20.303   7.7028   18.038   5.8107   39.645   9.7657   39.058   7.7130 0.5869560 12.44427 
1 1 1    8   44   18 o   52.715   5.6243   34.566   5.2086   27.470   8.7850   38.413   6.4681   45.927   9.8485   59.503   5.4351 -13.57561 11.24868 
1 1 1    8   44   19 o   36.306   6.9779   17.488   5.0005   18.894   8.7636   16.810   6.0890   36.011   11.086   36.600   8.4779 -0.5889969 13.95585 
1 1 1    8   44   20 o   39.777   5.8865   0.0000   0.0000  ?   ?    17.610   4.6829  ?   ?    39.777   5.8865      ?      ? 
1 1 1    8   44   21 o   19.701   5.5540   2.4885   4.0000  -9.2892   7.5176   7.1396   4.7242   15.377   7.4997   24.025   8.1942 -8.648108 11.10810 
1 1 1    8   44   22 o   26.547   6.8546   7.9581   4.7089   15.270   7.9961   4.0763   5.8263   32.198   10.661   20.895   8.6193 11.30369 13.70911 
1 1 1    8   44   23 o   30.759   6.8718   12.443   4.2214   14.929   9.2299   11.785   4.7470   30.822   11.363   30.695   7.7312 0.1267414 13.74367 
1 1 1    8   44   24 o   42.971   5.6473   17.981   4.2330   36.191   9.0153   12.831   4.7944   53.768   8.3836   32.175   7.5686 21.59274 11.29458 
1 1 1    8   44   25 o   17.592   5.7851  -0.5408   4.2721  -2.0545   9.1992  -0.1245   4.8239   19.235   9.0705   15.949   7.1828 3.286158 11.57010 
1 1 1    8   45    0 o   29.126   7.2086   11.847   3.7667   11.640   5.9649   11.985   4.8578   27.909   11.106   30.342   9.1926 0.000000 0.000000 
1 1 1    8   45    1 o   18.042   5.0427   1.6700   2.7881   4.7162   4.3012  -0.5376   3.6616   21.534   7.7746   14.551   6.4244 6.982483 10.08544 
1 1 1    8   45    2 o   63.143   2.6526   41.090   3.3061   40.205   5.0678   41.746   4.3622   62.404   4.0605   63.883   3.4142 -1.478615 5.305141 
1 1 1    8   45    3 o   55.901   3.2364   31.594   3.0717   34.428   6.4116   30.750   3.4994   56.902   5.6339   54.899   3.1871 2.002785 6.472882 
1 1 1    8   45    4 o   57.867   2.9425   34.606   3.3998   35.643   4.9800   33.701   4.6527   58.637   4.2465   57.097   4.0744 1.539230 5.885012 
1 1 1    8   45    5 f   78.077   2.9081   63.192   4.3932   63.471   5.5658   62.729   7.1553   78.652   3.5383   77.503   4.6161 1.148354 5.816158 
1 1 1    8   45    6 o   26.584   5.4174   8.2322   3.0659   6.9255   4.4390   9.4242   4.2397   24.613   7.9381   28.556   7.3742 -3.943533 10.83479 
1 1 1    8   45    7 o  102.245   2.0936  106.519   4.2806  108.543   6.1183  104.579   5.9909  103.193   2.9645  101.296   2.9571 1.896996 4.187224 
1 1 1    8   45    8 o   57.210   3.3457   33.938   3.7703   36.914   5.9569   31.949   4.8699   59.090   5.0405   55.330   4.4007 3.760002 6.691306 
1 1 1    8   45    9 o   84.745   2.5696   73.106   4.1273   76.805   7.1389   71.249   5.0583   85.955   4.1527   83.536   3.0276 2.419540 5.139211 
1 1 1    8   45   10 o   15.164   4.8848  -2.4546   3.0963   0.8819   5.2895  -4.1938   3.8190   18.273   7.8983   12.055   5.7500 6.217237 9.769604 
1 1 1    8   45   11 o   18.298   5.7966   0.4110   3.5174  -1.7584   8.6213   0.8442   3.8527   20.487   9.3566   16.110   6.8453 4.377302 11.59326 
1 1 1    8   45   12 o   29.857   5.0978   11.252   3.5946   2.2103   5.7161   17.166   4.6232   19.866   8.3846   39.849   5.8009 -19.98310 10.19566 
1 1 1    8   45   13 o   20.469   6.0369   2.7977   4.1399   3.9566   5.8439   1.6303   5.8657   21.483   8.7094   19.455   8.3619 2.027666 12.07373 
1 1 1    8   45   14 o   45.539   4.3012   21.801   3.8180   27.636   6.3279   18.461   4.7877   49.943   6.3351   41.134   5.8196 8.809261 8.602423 
1 1 1    8   45   15 o   44.717   4.4494   21.026   3.8341   27.219   6.5904   17.858   4.7140   49.102   6.7110   40.332   5.8440 8.769730 8.898837 
1 1 1    8   45   16 o   41.500   5.7654   19.251   3.9936   24.529   8.4760   17.744   4.5277   42.777   10.064   40.222   5.6283 2.554787 11.53082 
1 1 1    8   45   17 o   37.207   5.8825   17.658   3.9442   16.048   7.5947   18.252   4.6155   33.748   10.306   40.666   5.6748 -6.918407 11.76505 
1 1 1    8   45   18 o   25.013   6.6587   7.3047   4.0102   9.3580   8.5204   6.7204   4.5451   26.554   10.619   23.472   8.0374 3.082027 13.31749 
1 1 1    8   45   19 o   15.149   6.8417   0.0000   0.0000  ?   ?   -0.8050   4.4070  ?   ?    15.149   6.8417      ?      ? 
1 1 1    8   45   20 o   32.177   6.6002   13.733   4.1269   14.586   8.6442   13.481   4.6967   30.981   11.038   33.373   7.2401 -2.391689 13.20036 
1 1 1    8   45   21 f   29.100   7.0911   12.042   4.8760   11.560   8.9669   12.244   5.8101   27.960   10.985   30.240   8.9703 -2.279934 14.18225 
1 1 1    8   45   22 o   43.607   5.7151   20.771   4.1782   30.170   8.9167   18.127   4.7296   47.077   9.7947   40.138   5.8917 6.938747 11.43013 
1 1 1    8   45   23 o   22.870   6.3707   6.4905   3.9883   6.6400   8.0260   6.4415   4.5959   23.254   9.8807   22.486   8.0445 0.7688694 12.74132 
1 1 1    8   46    0 o   13.432   6.4462  -1.4610   4.3385  -2.5994   5.1525   1.3124   8.0423   10.828   7.4858   16.036   10.497 0.000000 0.000000 
1 1 1    8   46    1 o   85.792   2.5290   74.560   4.2156   80.919   6.9393   70.841   5.3072   88.392   3.9253   83.192   3.1897 5.199219 5.057929 
1 1 1    8   46    2 o   26.097   4.9614   5.1525   3.2249   16.272   5.3788  -1.0877   4.0295   37.551   7.4261   14.642   6.5813 22.90915 9.922714 
1 1 1    8   46    3 o   50.025   3.3737   26.137   3.3611   28.822   5.0417   23.989   4.5093   52.293   4.8206   47.758   4.7210 4.535393 6.747349 
1 1 1    8   46    4 o   82.318   3.7457   73.938   5.0544   75.489   5.7558   68.712   10.565   85.766   3.3555   78.870   6.6978 6.895935 7.491299 
1 1 1    8   46    5 o   65.994   2.9114   45.615   3.8066   48.628   5.1663   42.037   5.6304   68.602   3.7655   63.386   4.4413 5.216171 5.822732 
1 1 1    8   46    6 o   80.761   2.5729   66.964   4.1254   64.796   5.4757   69.809   6.2738   79.382   3.4490   82.140   3.8190 -2.758827 5.145870 
1 1 1    8   46    7 o   62.682   3.0545   41.145   3.8197   42.496   5.2808   39.663   5.5317   63.878   4.1335   61.486   4.4983 2.391567 6.109097 
1 1 1    8   46    8 o   31.916   5.3810   11.604   3.3277   14.456   5.3871   9.8449   4.2315   34.859   7.9071   28.972   7.3006 5.887093 10.76203 
1 1 1    8   46    9 o   67.942   2.9162   49.217   3.7222   44.913   6.2949   51.530   4.6155   65.069   4.8371   70.814   3.2589 -5.745720 5.832489 
1 1 1    8   46   10 o   28.811   5.7617   9.9561   3.3184   10.594   5.8833   9.6586   4.0186   28.930   9.1190   28.693   7.0451 0.2366676 11.52341 
1 1 1    8   46   11 o   52.409   3.7198   28.886   3.8278   33.568   6.1647   25.948   4.8831   55.565   5.5473   49.252   4.9573 6.312973 7.439572 
1 1 1    8   46   12 f   26.718   6.0241   8.9644   3.6079   8.4562   5.8043   9.2845   4.6059   25.958   9.0646   27.477   7.9367 -1.519876 12.04813 
1 1 1    8   46   13 o   69.919   3.1117   50.134   4.2171   58.902   7.0727   45.297   5.2531   74.157   4.7687   65.682   3.9989 8.475296 6.223486 
1 1 1    8   46   14 o   21.170   5.9674   4.4414   4.0002  -0.8110   7.4140   6.5983   4.7511   18.992   8.6750   23.348   8.1966 -4.356377 11.93476 
1 1 1    8   46   15 o   77.302   3.7061   67.226   4.9870   60.169   9.4292   69.967   5.8762   72.680   6.4868   81.924   3.5864 -9.243675 7.412195 
1 1 1    8   46   16 o   36.832   6.2557   18.312   4.2170   15.600   8.6333   19.161   4.8328   32.184   11.073   41.481   5.8253 -9.297440 12.51150 
1 1 1    8   46   17 o   37.016   6.1878   19.027   4.1559   14.735   8.7050   20.294   4.7297   31.155   11.079   42.877   5.5154 -11.72261 12.37570 
1 1 1    8   46   18 o   37.174   6.1392   15.333   4.0177   24.811   8.1858   12.326   4.6113   42.647   9.7976   31.701   7.4005 10.94575 12.27842 
1 1 1    8   46   19 o   19.649   5.8645   2.6520   4.2137  -4.4766   7.8683   5.5185   4.9895   17.474   8.3025   21.825   8.2848 -4.351505 11.72902 
1 1 1    8   46   20 f   18.949   6.0559   0.6827   4.1726   3.1459   8.7244  -0.0479   4.7512   21.808   9.7459   16.089   7.1912 5.718145 12.11184 
1 1 1    8   46   21 o   28.706   6.6057   12.830   4.9025   6.2760   8.0974   16.623   6.1598   22.762   9.8048   34.650   8.8547 -11.88783 13.21131 
1 1 1    8   47    0 o   42.229   9.1273   25.462   6.7158   24.318   10.221   26.330   8.9087   39.668   14.155   44.790   11.526 0.000000 0.000000 
1 1 1    8   47    1 o   18.888   6.1685  -2.9792   4.7982  -5.3228   5.6567   3.0318   9.0594   14.654   6.9914   23.122   10.165 -8.468275 12.33707 
1 1 1    8   47    2 o   38.636   5.7152   17.915   4.3678   22.952   6.2942   13.236   6.0662   44.985   6.9958   32.286   9.0395 12.69975 11.43038 
1 1 1    8   47    3 o   21.865   5.4479   4.7177   3.5476   9.0307   4.5168  -2.2272   5.7317   27.302   7.8509   16.427   7.5551 10.87546 10.89571 
1 1 1    8   47    4 f   69.348   3.4914   50.751   4.8119   45.276   6.3948   57.897   7.3061   65.115   4.9104   73.582   4.9646 -8.466766 6.982811 
1 1 1    8   47    5 o   39.286   4.2104   16.947   3.3026   18.229   4.8292   15.820   4.5267   40.690   5.9341   37.882   5.9747 2.807720 8.420823 
1 1 1    8   47    6 o   80.213   2.4298   66.601   3.8864   66.166   5.7070   66.978   5.3072   79.859   3.5732   80.566   3.2937 -0.7072296 4.859605 
1 1 1    8   47    7 o   20.098   5.4833   4.0473   3.1253   3.7848   4.4193   4.3099   4.4204   19.776   7.7248   20.419   7.7843 -0.6428070 10.96665 
1 1 1    8   47    8 o   68.122   2.9824   48.524   3.9848   51.267   6.3472   46.740   5.1194   69.382   4.5741   66.861   3.8284 2.520462 5.964797 
1 1 1    8   47    9 o   21.402   6.0931   4.5508   4.0028   4.1119   5.8701   4.9323   5.4724   21.129   8.6729   21.674   8.5605 -0.5455189 12.18615 
1 1 1    8   47   10 o   23.952   6.8470   5.2021   4.4561   11.348   9.0492   3.2349   5.1198   28.256   11.050   19.647   8.0880 8.609112 13.69409 
1 1 1    8   47   11 o   24.178   6.0958   6.8350   3.9170   10.516   5.6322   3.3865   5.4513   28.307   8.9222   20.049   8.3086 8.257973 12.19169 
1 1 1    8   47   12 o   25.694   7.0054   8.0123   4.8100   6.6736   5.8063   10.941   8.5872   23.559   8.9389   27.828   10.789 -4.269005 14.01086 
1 1 1    8   47   13 o   29.492   6.5342   12.235   4.4475   8.4900   7.8357   14.015   5.4019   25.656   10.209   33.328   8.1589 -7.671381 13.06843 
1 1 1    8   47   14 o   35.812   6.6728   16.185   4.6828   22.327   8.0348   13.025   5.7628   40.167   10.023   31.457   8.8115 8.710081 13.34558 
1 1 1    8   47   15 o   17.401   5.4567  -1.4603   4.3624 -13.6623   7.7677   4.1614   5.2724   14.297   7.0989   20.504   8.2891 -6.206855 10.91344 
1 1 1    8   47   16 o   50.891   5.9871   34.607   5.0851   26.683   9.2621   38.026   6.0840   42.838   10.805   58.943   5.1609 -16.10502 11.97423 
1 1 1    8   47   17 o   32.741   6.9612   15.425   4.8863   14.469   8.5220   15.894   5.9641   30.600   10.954   34.882   8.5937 -4.281519 13.92243 
1 1 1    8   47   18 o   32.329   8.6513   0.0000   0.0000  ?   ?    14.131   5.7056  ?   ?    32.329   8.6513      ?      ? 
1 1 1    8   47   19 o   34.548   6.7606   18.007   4.7218   18.307   8.2198   17.859   5.7685   32.651   10.809   36.445   8.1239 -3.794357 13.52129 
1 1 1    8   48    0 o   76.537   4.8242   64.605   7.2171   60.187   10.567   68.468   9.8804   73.509   7.3197   79.564   6.2861 0.000000 0.000000 
1 1 1    8   48    1 o   18.931   5.8014   0.9934   4.1529  -2.0016   5.6236   4.5859   6.1591   16.169   7.4553   21.693   8.8906 -5.523457 11.60275 
1 1 1    8   48    2 o   46.050   4.8228   24.355   4.4280   21.958   6.0995   27.027   6.4386   43.487   7.0130   48.613   6.6223 -5.125618 9.645601 
1 1 1    8   48    3 o   37.433   5.8243   17.548   4.2538   19.706   6.0574   15.450   5.9750   40.172   7.8184   34.693   8.6349 5.478455 11.64853 
1 1 1    8   48    4 o   52.228   4.0376   31.332   3.8195   33.516   4.6565   26.840   6.6774   56.328   4.1333   48.129   6.9371 8.199467 8.075134 
1 1 1    8   48    5 o   38.110   5.3472   19.369   3.8534   24.802   4.9360   10.890   6.1659   47.733   5.1704   28.488   9.3614 19.24545 10.69435 
1 1 1    8   48    6 o   67.805   3.2826   49.053   4.2375   48.567   5.2492   49.963   7.1798   68.026   3.8582   67.583   5.3119 0.4426498 6.565201 
1 1 1    8   48    7 o   29.498   6.6005   10.982   3.8367   10.496   4.2788   12.977   8.6672   29.362   7.3067   29.634   10.994 -0.2717648 13.20100 
1 1 1    8   48    8 o   49.194   4.3493   27.155   4.2686   29.280   6.3117   25.364   5.7946   50.916   6.1982   47.472   6.1032 3.443966 8.698618 
1 1 1    8   48    9 o   50.782   4.2727   30.048   4.0632   24.648   6.5759   33.383   5.1678   45.788   7.1807   55.776   4.6327 -9.987247 8.545429 
1 1 1    8   48   10 o   22.502   5.4720   5.2946   3.6662  -2.1266   5.6730   10.617   4.8042   16.071   7.4398   28.932   8.0262 -12.86082 10.94396 
1 1 1    8   48   11 o   57.375   4.6972   37.913   5.2611   38.525   8.3658   37.513   6.7666   56.888   7.3530   57.863   5.8471 -0.9751701 9.394412 
1 1 1    8   48   12 f   38.266   6.0734   17.871   4.1206   20.825   8.1883   16.869   4.7684   37.992   10.453   38.539   6.1864 -0.5471535 12.14686 
1 1 1    8   48   13 o   53.797   4.3192   30.984   4.2005   37.343   8.0807   28.629   4.9171   56.142   7.1966   51.452   4.7784 4.690685 8.638489 
1 1 1    8   48   14 f   38.981   6.0427   19.181   4.1010   20.513   8.2786   18.747   4.7210   37.137   10.613   40.826   5.7819 -3.688641 12.08542 
1 1 1    8   48   15 o   30.309   6.7888   12.186   4.1570   16.894   8.4152   10.667   4.7811   32.190   10.936   28.428   8.0464 3.762524 13.57752 
1 1 1    8   48   16 o   21.408   6.0743   5.8603   3.8593   4.8356   7.1522   6.2812   4.5840   21.004   9.1331   21.811   8.0110 -0.8065052 12.14865 
1 1 1    8   49    0 o   12.353   6.1466  -4.8244   5.5161  -5.2006   8.0784  -4.4957   7.5502   12.462   8.7892   12.244   8.5950 0.000000 0.000000 
1 1 1    8   49    1 o   25.975   6.4673   8.7452   4.2175   6.7594   5.7671   11.028   6.1834   23.506   8.9116   28.445   9.3747 -4.938847 12.93452 
1 1 1    8   49    2 o   25.229   6.3594   8.2703   4.0585   7.9142   5.7713   8.6187   5.7085   24.812   9.0010   25.645   8.9862 -0.8332386 12.71889 
1 1 1    8   49    3 o   14.673   4.9465  -4.9160   4.0581  -3.9882   5.6238  -5.9239   5.8617   14.957   7.0653   14.388   6.9247 0.5689878 9.892936 
1 1 1    8   49    4 o   29.023   6.4517   11.287   4.2419   8.9623   5.8572   13.851   6.1517   25.998   9.1032   32.049   9.1450 -6.051003 12.90348 
1 1 1    8   49    5 o   35.036   7.0598   16.645   4.9439   15.176   5.9906   19.782   8.7546   33.998   8.7584   36.073   11.075 -2.074722 14.11958 
1 1 1    8   49    6 o   22.405   6.5618   4.9781   5.1659   8.2165   6.2030  -2.3512   9.3319   25.084   9.3022   19.725   9.2572 5.359518 13.12356 
1 1 1    8   49    7 o   46.786   6.2952   32.413   4.4478   35.364   4.9871   20.941   9.8337   57.582   4.3304   35.989   11.822 21.59340 12.59037 
1 1 1    8   49    8 o   38.780   6.4941   21.401   5.0942   24.722   6.3434   15.369   8.5489   45.969   6.8996   31.592   11.004 14.37739 12.98812 
1 1 1    8   49    9 o   52.119   6.0489   0.0000   0.0000  ?   ?    30.793   6.3053  ?   ?    52.119   6.0489      ?      ? 
1 1 1    8   49   10 o   28.134   6.1996   9.1182   3.2204   14.236   7.5277   7.9717   3.5629   30.727   10.344   25.542   6.8372 5.185558 12.39913 
1 1 1    8   49   11 o   22.658   5.9550   6.6996   3.9628   0.9570   7.1912   9.2039   4.7489   19.062   8.6601   26.255   8.1764 -7.193327 11.91010 
1 1 1    8   49   12 o   29.554   6.3839   13.025   4.0800   11.863   7.6639   13.485   4.8198   26.949   10.257   32.160   7.6038 -5.211048 12.76785 
1 1 1    8   50    0 o   67.329   5.3163   51.196   6.9452   60.415   10.478   43.971   9.2757   73.065   7.3027   61.593   7.7280 0.000000 0.000000 
1 1 1    8   50    1 o   24.085   6.2520   7.4805   4.1168   10.410   5.7649   4.4320   5.8810   27.366   9.0518   20.805   8.6263 6.560526 12.50393 
1 1 1    8   50    2 o   27.763   5.8011   10.696   5.1427   19.313   6.1039 -10.3851   9.5475   38.702   8.1425   16.823   8.2650 21.87928 11.60219 
1 1 1    8   50    3 o   21.729   6.0188   4.1671   4.8422   10.626   5.8364 -10.0993   8.6738   27.444   9.1078   16.015   7.8711 11.42911 12.03769 
1 1 1    8   50    4 o   18.053   5.9072  -0.4782   4.8954   0.3570   5.9841  -2.1682   8.5120   17.557   7.9485   18.549   8.7407 -0.9924717 11.81430 
1 1 1    8   50    5 o   43.265   6.7832   28.290   5.4624   30.380   6.5082   23.309   10.047   50.672   6.4220   35.859   11.950 14.81221 13.56635 
1 1 1    8   50    6 o   21.389   6.4933   5.2377   5.0135   6.6051   6.0661   2.2904   8.9055   22.307   8.9433   20.472   9.4163 1.834602 12.98653 
1 1 1    9    0    1 o  484.420   4.9500  2346.61   47.893  2284.20   66.066  2415.73   69.528  477.643   6.9191  491.197   7.0807 0.000000 0.000000 
1 1 1    9    0    2 o  368.356   3.9774  1358.39   29.285  1370.81   41.377  1345.93   41.454  370.047   5.5936  366.666   5.6559 0.000000 0.000000 
1 1 1    9    0    3 o  873.759   7.3945  7672.28  122.420  7571.55  209.069  7724.84  151.016  869.130   12.033  878.388   8.5981 0.000000 0.000000 
1 1 1    9    0    4 o   75.777   3.1164   58.482   4.5198   56.218   7.3686   59.847   5.7228   74.469   4.9931   77.085   3.7306 0.000000 0.000000 
1 1 1    9    0    5 o  412.952   4.2881  1706.93   35.390  1696.72   49.461  1717.64   50.660  411.689   6.0099  414.214   6.1182 0.000000 0.000000 
1 1 1    9    0    6 o  264.823   3.0971  701.685   16.399  701.685   16.399  701.685   16.399  264.823   3.0971  264.823   3.0971 0.000000 0.000000 
1 1 1    9    0    7 o  366.594   3.9240  1343.06   28.724  1298.64   39.501  1392.89   41.843  360.174   5.4865  373.015   5.6116 0.000000 0.000000 
1 1 1    9    0    8 o  368.667   3.4230  1361.49   23.849  1356.47   41.043  1364.06   29.304  368.103   5.5778  369.230   3.9693 0.000000 0.000000 
1 1 1    9    0    9 o  607.584   5.2572  3691.18   60.189  3710.13  104.435  3681.76   73.651  608.631   8.5833  606.536   6.0728 0.000000 0.000000 
1 1 1    9    0   10 o  111.870   2.7136  123.169   5.7202  132.977   10.042  118.457   6.9598  115.051   4.3777  108.688   3.2079 0.000000 0.000000 
1 1 1    9    0   11 o  152.501   2.0316  232.270   6.1765  225.137   8.3979  240.675   9.1161  149.958   2.8023  155.043   2.9422 0.000000 0.000000 
1 1 1    9    0   12 o  184.951   2.0470  342.138   7.5601  337.545   10.432  347.219   10.972  183.646   2.8416  186.255   2.9472 0.000000 0.000000 
1 1 1    9    0   13 o  113.092   2.3102  128.238   5.2156  127.846   7.3444  128.637   7.4080  112.918   3.2581  113.266   3.2762 0.000000 0.000000 
1 1 1    9    0   14 o  134.502   2.1862  181.370   5.8682  185.381   8.1777  177.113   8.4257  136.045   3.0088  132.959   3.1725 0.000000 0.000000 
1 1 1    9    0   15 f  143.845   2.1072  206.586   6.0388  215.064   8.9519  199.507   8.1805  146.543   3.0573  141.147   2.9006 0.000000 0.000000 
1 1 1    9    0   16 o  474.477   4.2602  2277.59   38.383  2332.17   47.679  2177.07   64.703  482.735   4.9395  466.218   6.9426 0.000000 0.000000 
1 1 1    9    0   17 o  453.747   4.1095  2052.70   35.013  2087.32   61.346  2035.97   42.640  456.473   6.7228  451.020   4.7283 0.000000 0.000000 
1 1 1    9    0   18 o  169.113   2.1648  285.189   7.2988  270.205   9.9083  302.966   10.792  164.274   3.0181  173.952   3.1043 0.000000 0.000000 
1 1 1    9    0   19 o   38.863   7.3672   18.225   4.8644   18.924   6.2868   17.182   7.6788   40.967   8.7368   36.760   11.865 0.000000 0.000000 
1 1 1    9    0   20 o  471.378   3.4551  2223.58   32.558  2266.07   46.666  2183.28   45.446  475.763   4.9055  466.992   4.8670 0.000000 0.000000 
1 1 1    9    0   21 o  257.473   2.2864  663.465   11.768  661.593   16.510  665.399   16.779  257.105   3.2118  257.841   3.2549 0.000000 0.000000 
1 1 1    9    0   22 o  154.444   2.0921  238.741   6.4516  235.529   8.9204  242.265   9.3420  153.357   2.9107  155.530   3.0058 0.000000 0.000000 
1 1 1    9    0   23 o  161.195   2.0787  260.202   6.6955  266.217   9.5085  254.286   9.4298  163.047   2.9180  159.344   2.9612 0.000000 0.000000 
1 1 1    9    0   24 o  106.135   2.3482  113.013   4.9731  110.605   6.9685  115.512   7.0995  104.979   3.3263  107.291   3.3155 0.000000 0.000000 
1 1 1    9    0   25 o  142.712   2.1323  204.046   6.0798  202.952   8.5566  205.162   8.6404  142.326   3.0090  143.098   3.0221 0.000000 0.000000 
1 1 1    9    0   26 o  259.083   2.3147  671.258   11.979  653.274   16.520  691.201   17.396  255.431   3.2348  262.736   3.3117 0.000000 0.000000 
1 1 1    9    0   27 o   91.067   3.2471   83.981   5.4762   82.924   9.6633   84.482   6.6464   90.484   5.3793   91.650   3.6384 0.000000 0.000000 
1 1 1    9    0   28 o  117.835   2.2933  139.393   5.3886  147.772   7.6334  131.070   7.6078  121.386   3.1490  114.285   3.3347 0.000000 0.000000 
1 1 1    9    0   29 o  148.330   2.1931  220.487   6.4990  224.760   9.2456  216.314   9.1373  149.753   3.0899  146.906   3.1130 0.000000 0.000000 
1 1 1    9    0   30 f   77.602   4.0950   60.824   6.3183   60.824   6.3183   60.824   6.3183   77.602   4.0950   77.602   4.0950 0.000000 0.000000 
1 1 1    9    0   31 o   47.301   4.8034   24.181   4.0587   18.108   5.7102   30.380   5.7699   40.367   7.9335   54.234   5.4177 0.000000 0.000000 
1 1 1    9    0   32 f   12.371   5.8602  -1.5266   3.8713  -1.7264   5.2778  -1.2939   5.6958   11.956   8.0390   12.786   8.5291 0.000000 0.000000 
1 1 1    9    0   33 o   14.278   6.3679  -0.3963   4.0465  -4.6950   5.6507   4.1286   5.7975   10.791   7.5347   17.766   10.268 0.000000 0.000000 
1 1 1    9    0   34 o   61.466   3.6749   38.743   4.4528   40.401   6.3359   37.125   6.2593   62.818   5.1089   60.113   5.2839 0.000000 0.000000 
1 1 1    9    0   35 o   20.935   7.7491   6.3973   4.3789   4.1650   6.3311   8.4446   6.0630   18.149   10.622   23.721   11.286 0.000000 0.000000 
1 1 1    9    0   36 o   36.543   6.9742   16.131   4.4042   14.946   6.1706   17.360   6.2881   34.673   10.247   38.413   9.4632 0.000000 0.000000 
1 1 1    9    0   37 o   29.062   8.5685   12.684   5.2384   8.9374   8.9386   14.643   6.4650   24.411   13.232   33.713   10.890 0.000000 0.000000 
1 1 1    9    0   38 o   70.377   4.5570   49.466   5.9303   56.407   10.620   46.320   7.1487   73.565   7.3513   67.190   5.3874 0.000000 0.000000 
1 1 1    9    0   39 o   50.731   5.9922   27.238   5.5290   24.729   7.0505   31.245   8.9106   47.831   7.9449   53.630   8.9726 0.000000 0.000000 
1 1 1    9    0   40 o   65.707   6.4727   46.877   7.9621   50.650   10.767   42.324   11.828   69.173   7.9628   62.242   10.207 0.000000 0.000000 
1 1 1    9    0   41 o   76.240   3.4016   59.306   5.1310   53.881   7.1243   65.152   7.3959   72.530   4.9583   79.951   4.6582 0.000000 0.000000 
1 1 1    9    0   42 o   44.597   6.9207   22.209   5.2176   27.260   8.8710   19.538   6.4515   48.216   10.511   40.978   9.0054 0.000000 0.000000 
1 1 1    9    0   43 o   44.039   5.9972   21.997   4.7282   21.912   6.6227   22.085   6.7525   44.016   8.3835   44.063   8.5781 0.000000 0.000000 
1 1 1    9    0   44 o   24.661   7.2065   8.0014   4.5464   0.9064   6.2797   15.817   6.5908   14.658   9.4703   34.664   10.865 0.000000 0.000000 
1 1 1    9    0   45 o   26.805   8.2022   11.788   5.1208   6.3210   8.7142   14.671   6.3288   20.671   12.297   32.939   10.858 0.000000 0.000000 
1 1 1    9    0   46 o   13.981   6.7089  -3.7139   4.9535   3.4254   8.4371  -7.4693   6.1192   17.990   11.343   9.9720   7.1671 0.000000 0.000000 
1 1 1    9    0   47 o   19.373   8.0179   1.7241   6.1644  -8.5647   8.5756   12.725   8.8673   12.122   8.6607   26.625   13.496 0.000000 0.000000 
1 1 1    9    0   48 o   20.578   8.0688   4.0853   6.1219   14.128   8.4551  -6.9813   8.8757   28.350   13.345   12.807   9.0738 0.000000 0.000000 
1 1 1    9    0   49 o   16.372   7.5980   1.7216   6.1136   4.2496   8.5387  -0.9376   8.7574   17.813   11.314   14.930   10.144 0.000000 0.000000 
1 1 1    9    0   50 o   16.423   7.6822   1.9344   6.2649   1.3505   8.4652   2.6414   9.3154   15.807   10.507   17.039   11.210 0.000000 0.000000 
1 1 1    9    0   51 o   18.273   8.2329   4.5465   6.6525   7.7542   9.0835   0.8357   9.7699   20.313   12.322   16.234   10.922 0.000000 0.000000 
1 1 1    9    1    0 o  1111.90   8.8155 12377.30  196.011 12377.30  196.011 12377.30  196.011  1111.90   8.8155  1111.90   8.8155 0.000000 0.000000 
1 1 1    9    1    1 o  543.998   3.3371  2994.94   34.853  2836.18   57.257  3088.39   43.929  532.370   5.3776  555.627   3.9531 -23.25653 6.674203 
1 1 1    9    1    2 o  459.413   2.7361  2111.07   25.137  2130.27   35.888  2092.57   35.220  461.463   3.8884  457.363   3.8503 4.099731 5.472183 
1 1 1    9    1    3 o  257.186   2.0191  662.740   10.178  667.499   13.170  655.680   16.039  258.340   2.5489  256.032   3.1322 2.307617 4.038231 
1 1 1    9    1    4 o  1010.77   6.0275 10229.03  114.812 10251.96  199.166 10217.61  140.507  1011.32   9.8468  1010.22   6.9543 1.095825 12.05493 
1 1 1    9    1    5 o  324.352   2.0667  1049.73   13.388  1101.14   19.569  1004.50   18.357  331.798   2.9489  316.905   2.8963 14.89301 4.133336 
1 1 1    9    1    6 o  496.968   3.0861  2483.58   29.167  2512.44   36.153  2429.78   49.362  501.162   3.6069  492.775   5.0085 8.386841 6.172142 
1 1 1    9    1    7 o  362.464   2.3926  1306.73   16.245  1293.16   19.721  1335.36   28.655  359.572   2.7423  365.356   3.9216 -5.784088 4.785273 
1 1 1    9    1    8 o  640.446   3.1829  4103.60   40.767  4078.34   57.338  4129.42   57.976  638.454   4.4903  642.438   4.5122 -3.983887 6.365746 
1 1 1    9    1    9 o  405.908   2.1374  1647.95   17.351  1640.50   24.429  1655.53   24.650  404.982   3.0161  406.833   3.0295 -1.850433 4.274856 
1 1 1    9    1   10 o   30.367   4.3979   9.5844   2.6379   5.6474   3.6817   13.737   3.7813   23.684   7.1642   37.050   5.1029 -13.36616 8.795804 
1 1 1    9    1   11 o  116.696   1.6930  137.226   3.9130  127.478   5.8304  145.215   5.2784  112.895   2.5822  120.496   2.1903 -7.601601 3.386031 
1 1 1    9    1   12 o  287.595   1.8277  828.992   10.423  813.773   15.727  840.914   13.919  285.232   2.7569  289.958   2.4002 -4.726166 3.655324 
1 1 1    9    1   13 o  335.239   2.0248  1125.53   13.448  1113.99   20.419  1134.36   17.871  333.714   3.0594  336.764   2.6533 -3.049957 4.049685 
1 1 1    9    1   14 o  190.602   1.6240  362.909   6.1144  366.178   9.4363  360.543   8.0275  191.338   2.4659  189.865   2.1140 1.472885 3.248005 
1 1 1    9    1   15 o  354.598   2.1156  1256.81   14.831  1264.19   22.798  1251.40   19.528  355.492   3.2065  353.705   2.7606 1.787354 4.231120 
1 1 1    9    1   16 o  332.601   2.0234  1109.02   13.358  1127.30   17.905  1086.08   20.058  335.706   2.6668  329.497   3.0437 6.208130 4.046764 
1 1 1    9    1   17 o  361.284   2.3026  1305.70   16.636  1322.69   23.736  1289.29   23.323  363.594   3.2641  358.974   3.2485 4.620453 4.605104 
1 1 1    9    1   18 o  111.249   1.8584  124.384   4.0797  127.530   5.3874  120.154   6.2467  112.910   2.3857  109.589   2.8500 3.321655 3.716759 
1 1 1    9    1   19 o   86.592   2.2459   75.054   3.8883   73.735   5.5376   76.337   5.4611   85.840   3.2255   87.344   3.1262 -1.503395 4.491888 
1 1 1    9    1   20 o   46.057   3.3655   21.713   2.9800   14.738   4.1780   28.936   4.2517   38.351   5.4471   53.764   3.9540 -15.41306 6.730914 
1 1 1    9    1   21 o  318.806   1.8243  1016.77   11.631  1008.52   16.326  1025.28   16.575  317.493   2.5710  320.120   2.5888 -2.626343 3.648583 
1 1 1    9    1   22 o  153.764   1.4710  236.488   4.5234  240.264   6.4443  232.820   6.3509  154.974   2.0792  152.555   2.0815 2.419464 2.942028 
1 1 1    9    1   23 o   94.569   1.7427   89.472   3.2958   90.797   4.7035   88.194   4.6196   95.257   2.4688   93.882   2.4603 1.375244 3.485443 
1 1 1    9    1   24 o  168.561   1.4644  284.243   4.9366  285.987   7.0307  282.547   6.9330  169.071   2.0792  168.051   2.0628 1.019379 2.928844 
1 1 1    9    1   25 o   70.428   2.1496   49.627   3.0269   50.978   4.3472   48.356   4.2171   71.357   3.0461   69.498   3.0339 1.858688 4.299237 
1 1 1    9    1   26 o   61.265   2.5897   37.803   3.1387   39.053   4.1834   36.194   4.7475   62.439   3.3499   60.091   3.9502 2.348373 5.179438 
1 1 1    9    1   27 o  203.996   1.6490  415.152   6.6345  424.482   10.328  408.598   8.6566  205.927   2.5078  202.065   2.1420 3.862381 3.298054 
1 1 1    9    1   28 o   95.419   1.9591   90.240   3.6595   95.604   5.8782   86.845   4.6762   97.699   3.0083   93.139   2.5103 4.560303 3.918103 
1 1 1    9    1   29 o   59.886   2.8150   37.140   3.2572   30.131   4.9922   42.336   4.2981   54.778   4.5568   64.995   3.3065 -10.21671 5.630039 
1 1 1    9    1   30 o  117.933   1.8053  139.174   4.2564  133.914   5.9412  144.722   6.1010  115.644   2.5687  120.222   2.5374 -4.578087 3.610640 
1 1 1    9    1   31 o  141.473   1.6945  199.399   4.7229  194.767   6.1362  206.131   7.3976  139.482   2.1996  143.464   2.5782 -3.981903 3.389042 
1 1 1    9    1   32 o   51.933   2.8765   27.096   2.9839   25.405   4.2020   28.817   4.2380   50.292   4.1776   53.574   3.9553 -3.282310 5.752954 
1 1 1    9    1   33 o   55.696   2.7815   31.089   3.0723   36.915   4.4718   25.879   4.2282   60.643   3.6870   50.749   4.1658 9.893677 5.563022 
1 1 1    9    1   34 o   70.748   2.3563   50.159   3.3277   45.971   4.6178   54.682   4.7996   67.675   3.4117   73.821   3.2508 -6.146187 4.712506 
1 1 1    9    1   35 o   98.885   1.9058   98.016   3.7688   99.507   5.3601   96.557   5.3002   99.630   2.6900   98.141   2.7003 1.488564 3.811554 
1 1 1    9    1   36 o   32.473   5.0936   11.157   3.2248   11.669   4.5478   10.640   4.5734   33.248   7.0532   31.699   7.3507 1.548964 10.18726 
1 1 1    9    1   37 o   28.284   5.5556   4.9909   3.7558  -0.9983   4.5903   17.120   6.5325   16.517   7.2484   40.052   8.4213 -23.53502 11.11120 
1 1 1    9    1   38 f   34.221   4.7754   12.308   3.1473   11.130   4.2998   13.668   4.6192   32.403   6.8466   36.040   6.6589 -3.637119 9.550756 
1 1 1    9    1   39 o   22.326   5.7140   2.6659   4.0253  -6.5489   6.5017   8.3934   5.1259   16.419   7.7094   28.234   8.4359 -11.81506 11.42801 
1 1 1    9    1   40 o   61.543   2.8657   38.244   3.5258   36.775   4.9151   39.801   5.0605   60.323   4.0739   62.763   4.0314 -2.439381 5.731430 
1 1 1    9    1   41 f   45.231   3.8475   21.181   3.4412   22.913   4.6661   19.116   5.0952   47.379   4.9242   43.083   5.9132 4.296806 7.695082 
1 1 1    9    1   42 o   59.475   2.8849   35.951   3.4312   36.525   4.8601   35.380   4.8450   59.955   4.0532   58.995   4.1063 0.9596748 5.769703 
1 1 1    9    1   43 o   29.238   5.3586   9.4593   3.1961   11.375   4.5233   7.5486   4.5168   32.188   7.2071   26.288   7.9319 5.899712 10.71713 
1 1 1    9    1   44 o   39.793   4.7895   17.243   3.5731   16.318   5.7986   17.809   4.5368   38.233   7.8529   41.354   5.4854 -3.120361 9.578989 
1 1 1    9    1   45 o   33.769   5.5314   12.974   3.6703   11.471   5.2166   14.447   5.1649   31.630   8.1854   35.909   7.4420 -4.278460 11.06273 
1 1 1    9    1   46 o   28.652   6.4897   5.1941   4.3593  -0.0787   5.0809   19.904   8.4864   17.420   7.6354   39.884   10.496 -22.46386 12.97931 
1 1 1    9    1   47 o   21.765   6.5522   2.4610   4.7779   4.7815   8.1509   1.2462   5.8974   24.181   10.099   19.348   8.3512 4.832544 13.10444 
1 1 1    9    1   48 o   19.367   6.1578  -0.0270   4.7762  -2.0680   8.5653   0.8941   5.7538   20.030   9.2222   18.704   8.1624 1.326160 12.31557 
1 1 1    9    1   49 f   31.718   7.1172   12.408   5.0882   7.6652   6.3266   21.093   8.5619   24.896   9.3620   38.540   10.722 -13.64452 14.23437 
1 1 1    9    1   50 o   20.032   5.9537   1.2717   4.4540  -4.7734   6.2291   7.5953   6.3710   15.470   7.3678   24.594   9.3542 -9.124866 11.90738 
1 1 1    9    1   51 o   34.762   6.2486   15.922   4.5629   10.271   6.2551   22.349   6.6707   27.381   9.4245   42.143   8.2072 -14.76195 12.49717 
1 1 1    9    2    0 o  128.903   2.7442  166.400   7.0675  166.400   7.0675  166.400   7.0675  128.903   2.7442  128.903   2.7442 0.000000 0.000000 
1 1 1    9    2    1 o  576.451   3.5356  3337.40   38.613  3286.06   65.974  3364.14   47.621  573.010   5.7568  579.893   4.1061 -6.882568 7.071103 
1 1 1    9    2    2 o  809.793   4.6982  6584.94   69.043  6516.50  127.888  6613.10   82.023  806.630   7.9273  812.957   5.0447 -6.327026 9.396364 
1 1 1    9    2    3 f  208.207   1.7102  437.156   6.8010  421.267   11.358  446.036   8.4913  205.229   2.7672  211.185   2.0104 -5.956543 3.420435 
1 1 1    9    2    4 o  442.961   2.8103  1946.71   23.217  2007.54   41.387  1918.79   28.045  447.938   4.6197  437.984   3.2016 9.954041 5.620667 
1 1 1    9    2    5 o  637.286   3.4229  4064.96   43.174  4054.73   65.940  4072.63   57.121  636.558   5.1794  638.015   4.4764 -1.456848 6.845797 
1 1 1    9    2    6 o  154.852   1.5372  239.424   4.7559  248.351   6.9205  231.436   6.5467  157.582   2.1959  152.122   2.1518 5.460663 3.074407 
1 1 1    9    2    7 o  281.395   2.3170  787.091   12.976  840.405   19.551  745.114   17.348  289.856   3.3725  272.933   3.1781 16.92285 4.634031 
1 1 1    9    2    8 o  237.277   1.6214  560.628   7.5905  577.695   11.820  548.649   9.9024  240.334   2.4590  234.219   2.1139 6.115021 3.242724 
1 1 1    9    2    9 o  198.793   1.5286  395.695   6.0366  399.319   8.1018  391.173   9.0508  199.819   2.0273  197.767   2.2882 2.051788 3.057113 
1 1 1    9    2   10 o  496.885   2.5341  2468.81   25.176  2509.97   36.151  2430.05   35.080  500.903   3.6086  492.866   3.5588 8.036987 5.068248 
1 1 1    9    2   11 o  362.097   1.9639  1311.39   14.222  1305.51   20.000  1317.41   20.228  361.276   2.7680  362.918   2.7868 -1.641602 3.927851 
1 1 1    9    2   12 o   80.469   2.1267   64.166   3.3862   68.785   5.2528   60.880   4.4295   82.923   3.1673   78.016   2.8389 4.907692 4.253319 
1 1 1    9    2   13 o  495.260   3.0786  2472.59   29.127  2391.93   48.671  2517.60   36.355  488.872   4.9779  501.647   3.6236 -12.77521 6.157106 
1 1 1    9    2   14 o  304.455   1.9067  929.237   11.523  909.395   17.293  945.082   15.453  301.520   2.8676  307.389   2.5137 -5.869080 3.813357 
1 1 1    9    2   15 o  336.268   2.0419  1125.15   13.516  1163.92   21.234  1098.73   17.525  341.106   3.1125  331.431   2.6439 9.674866 4.083862 
1 1 1    9    2   16 o  291.245   1.8676  845.756   10.739  831.945   14.049  865.169   16.656  288.400   2.4358  294.091   2.8318 -5.690094 3.735220 
1 1 1    9    2   17 o  383.024   2.5109  1476.07   18.322  1441.25   30.875  1494.99   22.762  379.481   4.0681  386.567   2.9442 -7.086151 5.021724 
1 1 1    9    2   18 o  237.160   1.5701  562.244   7.4431  572.858   10.747  552.460   10.318  239.309   2.2454  235.011   2.1953 4.297638 3.140242 
1 1 1    9    2   19 o  108.804   2.2422  118.409   4.7527  118.236   6.0677  118.684   7.6451  108.709   2.7908  108.899   3.5102 -0.1898956 4.484413 
1 1 1    9    2   20 o  385.354   2.0808  1485.53   16.034  1468.61   22.435  1503.21   22.925  383.112   2.9281  387.596   2.9573 -4.484802 4.161632 
1 1 1    9    2   21 o   19.889   5.2946   2.8849   2.8625   2.8121   3.9914   2.9619   4.1074   19.702   7.4302   20.076   7.5447 -0.3736496 10.58914 
1 1 1    9    2   22 o  109.357   1.6349  119.645   3.5756  120.692   5.0689  118.608   5.0446  109.833   2.3076  108.881   2.3166 0.9524841 3.269756 
1 1 1    9    2   23 o  168.035   1.4590  282.452   4.9029  279.395   6.8867  285.595   6.9817  167.113   2.0605  168.957   2.0661 -1.843643 2.917951 
1 1 1    9    2   24 o  246.540   1.5913  608.063   7.8449  613.285   11.216  603.061   10.977  247.575   2.2651  245.504   2.2356 2.070633 3.182539 
1 1 1    9    2   25 o   36.100   4.3485   13.832   2.9626   16.684   3.9903   10.329   4.4224   40.784   4.8920   31.416   7.1906 9.368483 8.696906 
1 1 1    9    2   26 o  194.263   1.4917  377.639   5.7956  376.946   8.2098  378.328   8.1826  194.085   2.1150  194.441   2.1041 -0.3560791 2.983392 
1 1 1    9    2   27 o   58.292   2.6627   33.548   3.0742   37.692   4.7704   30.604   4.0203   61.320   3.8897   55.263   3.6374 6.057709 5.325486 
1 1 1    9    2   28 o  133.939   1.6687  178.731   4.3771  183.668   6.9776  175.528   5.6206  135.444   2.5758  132.434   2.1220 3.009995 3.337342 
1 1 1    9    2   29 o  135.898   1.6913  184.978   4.5171  184.454   7.0725  185.339   5.8705  135.721   2.6055  136.076   2.1571 -0.3546753 3.382561 
1 1 1    9    2   30 o   85.867   2.1010   73.903   3.6061   72.281   5.1504   75.463   5.0507   84.939   3.0318   86.795   2.9095 -1.855934 4.202056 
1 1 1    9    2   31 o   63.402   2.4199   40.355   3.0630   37.570   4.3326   43.138   4.3308   61.206   3.5394   65.598   3.3010 -4.391388 4.839833 
1 1 1    9    2   32 o   27.465   5.0006   7.9493   2.8154   5.8318   4.0102   10.008   3.9537   24.053   7.5181   30.877   6.5956 -6.823967 10.00119 
1 1 1    9    2   33 o   67.735   2.3216   46.047   3.1426   48.048   4.4375   44.034   4.4512   69.217   3.2055   66.253   3.3593 2.963806 4.643237 
1 1 1    9    2   34 o   89.725   1.9999   80.679   3.5880   82.499   5.1417   78.952   5.0092   90.711   2.8341   88.740   2.8224 1.970444 3.999762 
1 1 1    9    2   35 f  145.382   1.6404  211.591   4.7676  220.105   6.8412  203.552   6.6477  148.225   2.3077  142.540   2.3319 5.685196 3.280729 
1 1 1    9    2   36 o   65.837   2.8633   43.866   3.7373   45.972   5.0412   41.297   5.5688   67.631   3.7270   64.042   4.3478 3.589272 5.726539 
1 1 1    9    2   37 f  129.846   2.0162  168.870   5.2188  173.014   7.7372  165.411   7.0691  131.289   2.9466  128.402   2.7527 2.886932 4.032375 
1 1 1    9    2   38 o   37.342   4.6764   15.138   3.2884   9.1977   4.7101   20.786   4.5930   29.374   7.8605   45.309   5.0685 -15.93526 9.352893 
1 1 1    9    2   39 o  119.019   2.3486  142.857   5.4952  140.404   8.5608  144.577   7.1665  118.081   3.6250  119.957   2.9871 -1.875481 4.697147 
1 1 1    9    2   40 o   21.760   5.7800   3.7849   3.4607   5.0122   4.5340   2.0720   5.3566   22.989   8.0131   20.530   8.3322 2.458990 11.56009 
1 1 1    9    2   41 o   74.504   2.3220   55.601   3.4399   59.835   5.2146   52.339   4.5771   76.974   3.3872   72.034   3.1771 4.940552 4.644042 
1 1 1    9    2   42 o   30.800   5.1379   10.407   3.1429   12.571   4.4242   8.2026   4.4657   34.177   6.7116   27.422   7.7811 6.754517 10.27577 
1 1 1    9    2   43 o   85.658   2.1689   74.175   3.7151   73.332   5.1990   75.055   5.3108   85.165   3.0523   86.151   3.0823 -0.9856110 4.337854 
1 1 1    9    2   44 o   52.925   3.4292   29.524   3.5403   25.208   5.3682   32.845   4.7096   49.209   5.4545   56.640   4.1575 -7.430351 6.858300 
1 1 1    9    2   45 o   50.932   5.0801   28.713   4.8573   37.203   6.9257   20.494   6.8141   59.410   5.8287   42.453   8.3221 16.95635 10.16028 
1 1 1    9    2   46 o   32.069   5.9391   11.702   3.9390   8.0470   5.2360   16.467   5.9788   26.467   8.6266   37.672   8.1652 -11.20565 11.87812 
1 1 1    9    2   47 o   21.204   6.0612   1.7386   4.7947 -10.6930   8.3488   7.8567   5.8569   16.483   8.0081   25.925   9.1006 -9.442234 12.12230 
1 1 1    9    2   48 o   21.095   6.5232  -0.1735   4.9618   7.4675   8.8297  -3.7001   5.9986   26.152   10.669   16.038   7.5081 10.11338 13.04632 
1 1 1    9    2   49 o   30.454   6.6092   12.361   4.4091   12.163   6.2801   12.554   6.1918   30.167   9.4041   30.741   9.2892 -0.5741119 13.21841 
1 1 1    9    2   50 o   44.151   6.4996   24.595   5.3838   22.022   6.7122   29.235   9.0149   41.937   8.2978   46.365   10.006 -4.427834 12.99922 
1 1 1    9    2   51 o   22.704   6.3087   5.0754   4.6090   10.237   6.4232  -0.4024   6.6173   27.251   9.5338   18.157   8.2646 9.094124 12.61732 
1 1 1    9    3    0 o  137.057   2.1539  187.996   5.9010  187.996   5.9010  187.996   5.9010  137.057   2.1539  137.057   2.1539 0.000000 0.000000 
1 1 1    9    3    1 o  129.546   1.4611  168.536   3.7411  163.051   5.6966  172.695   4.9609  127.684   2.2308  131.408   1.8876 -3.723969 2.922210 
1 1 1    9    3    2 o  701.371   4.4773  4918.56   61.387  4949.82   97.902  4898.32   78.803  703.133   6.9619  699.609   5.6319 3.524475 8.954674 
1 1 1    9    3    3 o  235.364   2.3325  560.679   8.8503  543.034   19.432  565.297   9.9413  232.981   4.1703  237.747   2.0907 -4.765610 4.664989 
1 1 1    9    3    4 o  495.903   2.7321  2458.05   26.768  2473.24   41.256  2447.00   35.177  497.211   4.1487  494.595   3.5562 2.616272 5.464278 
1 1 1    9    3    5 o  420.205   2.2707  1768.58   18.484  1756.47   30.104  1775.90   23.419  419.036   3.5920  421.374   2.7788 -2.337891 4.541425 
1 1 1    9    3    6 o  592.735   2.9620  3514.29   35.109  3551.08   50.133  3478.88   49.184  595.778   4.2074  589.693   4.1703 6.085083 5.923985 
1 1 1    9    3    7 o  326.638   1.9509  1065.17   12.589  1054.74   16.523  1079.60   19.438  324.741   2.5440  328.537   2.9582 -3.796112 3.901721 
1 1 1    9    3    8 o  638.063   3.1724  4073.00   40.481  4102.92   57.660  4043.92   56.846  640.372   4.5021  635.753   4.4708 4.618408 6.344820 
1 1 1    9    3    9 o  142.939   1.5834  203.818   4.5207  215.483   6.5989  193.501   6.2057  146.783   2.2478  139.095   2.2307 7.688202 3.166848 
1 1 1    9    3   10 o   96.952   1.9169   94.125   3.7110   96.300   5.1423   91.762   5.3608   98.123   2.6203   95.782   2.7984 2.341034 3.833722 
1 1 1    9    3   11 o  129.602   1.5796  167.864   4.0545  168.903   6.1899  167.084   5.3659  129.951   2.3816  129.252   2.0758 0.6988831 3.159275 
1 1 1    9    3   12 o  600.893   3.0077  3612.43   36.143  3582.22   50.696  3643.66   51.542  598.339   4.2364  603.446   4.2707 -5.106812 6.015436 
1 1 1    9    3   13 o  391.454   2.0936  1532.32   16.388  1557.05   23.462  1508.76   22.900  394.537   2.9733  388.371   2.9482 6.166046 4.187199 
1 1 1    9    3   14 f   56.009   2.7852   31.422   3.1148   29.354   4.4060   33.488   4.4039   54.164   4.0673   57.854   3.8060 -3.690231 5.570304 
1 1 1    9    3   15 o  270.043   1.8012  728.378   9.6015  735.689   14.857  723.134   12.582  271.200   2.7391  268.885   2.3397 2.314575 3.602322 
1 1 1    9    3   16 o   33.081   5.0798   10.833   3.5340   19.130   5.2791   4.0953   4.7572   43.705   6.0396   22.458   8.1696 21.24648 10.15962 
1 1 1    9    3   17 o  254.948   1.7560  652.145   8.8799  634.138   13.347  666.443   11.894  251.775   2.6507  258.120   2.3040 -6.344955 3.512023 
1 1 1    9    3   18 o  178.484   1.4984  318.646   5.3482  319.087   7.6164  318.218   7.5116  178.606   2.1322  178.363   2.1057 0.2425995 2.996701 
1 1 1    9    3   19 o  116.540   1.8632  135.794   4.3415  139.466   6.2326  132.333   6.0509  118.069   2.6394  115.010   2.6306 3.058952 3.726467 
1 1 1    9    3   20 f  171.794   1.6398  296.579   5.5647  304.372   7.3705  286.249   8.4862  174.436   2.1127  169.152   2.5084 5.283630 3.279577 
1 1 1    9    3   21 o  141.951   1.5205  201.456   4.3154  195.463   6.0228  207.778   6.1863  139.783   2.1543  144.120   2.1463 -4.336517 3.040974 
1 1 1    9    3   22 o   84.083   1.9369   70.690   3.2506   64.609   4.5263   77.167   4.6711   80.350   2.8166   87.816   2.6596 -7.466064 3.873864 
1 1 1    9    3   23 o  239.833   1.5820  575.502   7.5881  571.333   10.716  579.694   10.746  238.961   2.2422  240.704   2.2323 -1.742691 3.163964 
1 1 1    9    3   24 o  136.796   1.6204  187.093   4.3997  186.044   5.8633  188.444   6.6559  136.363   2.1499  137.230   2.4251 -0.8670349 3.240870 
1 1 1    9    3   25 o  131.683   1.5179  173.489   3.9952  165.480   5.6107  181.728   5.6903  128.599   2.1815  134.767   2.1112 -6.168320 3.035773 
1 1 1    9    3   26 o  102.114   1.6947  104.280   3.4596  108.051   4.9723  100.742   4.8167  103.902   2.3928  100.326   2.4005 3.575974 3.389370 
1 1 1    9    3   27 o  140.031   1.9025  197.826   4.9278  192.313   8.7875  200.355   5.9517  138.566   3.1709  141.497   2.1031 -2.931152 3.804940 
1 1 1    9    3   28 f  107.000   1.7788  114.081   3.7790  110.380   5.0146  118.946   5.7491  105.007   2.3878  108.993   2.6373 -3.986015 3.557658 
1 1 1    9    3   29 o   89.574   1.8696   80.344   3.3460   80.430   4.8413   80.266   4.6297   89.617   2.7011   89.531   2.5855 0.8624268E-01 3.739127 
1 1 1    9    3   30 o  163.113   1.8114  263.498   5.5970  275.429   9.7048  257.552   6.8511  165.817   2.9264  160.410   2.1355 5.406586 3.622702 
1 1 1    9    3   31 o  112.610   1.6873  126.926   3.7990  129.165   5.4511  124.812   5.2974  113.575   2.3998  111.646   2.3724 1.928642 3.374509 
1 1 1    9    3   32 o   53.657   3.1133   28.740   3.3048   27.686   4.3305   30.210   5.1140   52.503   4.1241   54.811   4.6651 -2.307945 6.226688 
1 1 1    9    3   33 o   78.539   2.1299   61.869   3.3433   59.143   4.7252   64.602   4.7311   76.801   3.0763   80.276   2.9467 -3.475052 4.259885 
1 1 1    9    3   34 o   95.621   2.1464   91.945   4.0414   93.087   5.2901   90.345   6.2632   96.363   2.7449   94.880   3.3006 1.482208 4.292811 
1 1 1    9    3   35 o   55.259   3.1817   30.127   3.4799   25.442   4.5771   36.545   5.3572   50.265   4.5529   60.253   4.4456 -9.987160 6.363355 
1 1 1    9    3   36 o   47.934   4.2039   21.835   3.7847   27.555   6.9090   19.383   4.5239   52.061   6.6355   43.806   5.1635 8.255466 8.407825 
1 1 1    9    3   37 o   56.624   3.2341   32.258   3.6572   30.265   5.0211   34.510   5.3374   54.766   4.5842   58.482   4.5633 -3.716877 6.468235 
1 1 1    9    3   38 f   30.492   5.6624   9.6402   3.4055   11.267   5.6269   8.7001   4.2779   32.403   8.5555   28.581   7.4200 3.822285 11.32483 
1 1 1    9    3   39 o   47.941   3.6208   23.049   3.3966   24.527   5.4655   22.119   4.3354   49.119   5.5635   46.763   4.6355 2.356686 7.241602 
1 1 1    9    3   40 o   95.014   2.2185   90.236   4.1647   94.782   6.4758   87.030   5.4387   97.000   3.3380   93.028   2.9231 3.972130 4.437018 
1 1 1    9    3   41 o   57.308   3.1166   32.963   3.5487   37.853   5.3896   29.220   4.7151   61.009   4.4171   53.606   4.3979 7.403011 6.233122 
1 1 1    9    3   42 o   58.572   3.1731   34.730   3.6721   33.337   4.7928   36.710   5.7142   57.237   4.1868   59.908   4.7691 -2.671776 6.346198 
1 1 1    9    3   43 o   26.489   5.1399   7.4256   3.1233   2.6200   4.4104   12.260   4.4235   19.435   7.6823   33.544   6.8307 -14.10926 10.27985 
1 1 1    9    3   44 o   61.082   2.9193   37.245   3.5204   44.791   5.5366   32.124   4.5613   66.126   4.1863   56.037   4.0699 10.08904 5.838608 
1 1 1    9    3   45 o   33.246   5.5657   12.550   3.6477   12.364   5.1097   12.743   5.2088   33.001   7.8462   33.491   7.8959 -0.4898834 11.13142 
1 1 1    9    3   46 o   16.755   5.3442  -1.4975   3.7768  -0.8076   4.8767  -2.5314   5.9701   16.485   7.3289   17.025   7.7800 -0.5406418 10.68836 
1 1 1    9    3   47 o   19.162   5.8702   1.0629   4.1491   1.0905   5.8081   1.0342   5.9294   19.110   8.2686   19.214   8.3346 -0.1044083 11.74031 
1 1 1    9    3   48 f   26.556   6.3420   7.9996   4.3265   13.228   6.2774   3.2690   5.9714   32.231   9.2513   20.882   8.6773 11.34884 12.68394 
1 1 1    9    3   49 o   14.236   4.8635  -7.2036   4.2453  -4.5066   5.8668 -10.1683   6.1510   15.172   7.1900   13.301   6.5512 1.870910 9.726986 
1 1 1    9    3   50 o   25.044   6.5491   8.0114   4.3836   6.7335   6.1884   9.2985   6.2103   23.642   9.1602   26.447   9.3623 -2.805353 13.09822 
1 1 1    9    3   51 o   24.621   6.6089   7.8581   4.4919   8.0409   6.2715   7.6656   6.4366   24.822   9.3238   24.420   9.3688 0.4022560 13.21771 
1 1 1    9    4    0 o  186.385   2.8129  348.092   10.469  335.276   14.828  360.832   14.784  182.952   4.0568  189.818   3.8978 0.000000 0.000000 
1 1 1    9    4    1 o  586.262   3.5958  3436.67   39.658  3446.66   69.052  3431.75   48.444  586.834   5.8834  585.689   4.1357 1.145264 7.191547 
1 1 1    9    4    2 o  490.115   3.8474  2411.99   28.368  2391.54   68.535  2416.22   31.163  488.740   7.0114  491.490   3.1702 -2.749939 7.694794 
1 1 1    9    4    3 o  680.607   3.8861   0.0000   0.0000  ?   ?   4633.98   52.899  ?   ?   680.607   3.8861      ?      ? 
1 1 1    9    4    4 o  881.986   5.4464   0.0000   0.0000  ?   ?   7784.69   96.073  ?   ?   881.986   5.4464      ?      ? 
1 1 1    9    4    5 o  681.673   4.0024  4641.62   49.102  4670.81   92.613  4630.20   57.911  683.043   6.7795  680.303   4.2563 2.740234 8.004815 
1 1 1    9    4    6 f  636.007   3.8796  4040.36   46.348  4070.67   81.033  4025.63   56.503  637.694   6.3536  634.320   4.4538 3.374390 7.759131 
1 1 1    9    4    7 o  469.167   2.7780  2198.55   26.037  2132.89   35.798  2272.31   37.940  461.743   3.8764  476.591   3.9804 -14.84796 5.556016 
1 1 1    9    4    8 o   64.700   2.1060   42.227   2.6821   39.681   4.1077   44.119   3.5413   62.984   3.2609   66.416   2.6660 -3.431751 4.211950 
1 1 1    9    4    9 o  239.804   1.6271  576.345   7.7576  563.490   11.548  586.918   10.473  237.360   2.4325  242.248   2.1615 -4.888153 3.254148 
1 1 1    9    4   10 o  671.460   3.3294  4511.58   44.711  4513.56   63.246  4509.60   63.215  671.607   4.7086  671.313   4.7083 0.2941284 6.658727 
1 1 1    9    4   11 o  394.874   2.0986  1559.70   16.573  1560.50   23.370  1558.90   23.507  394.976   2.9584  394.772   2.9773 0.2035828 4.197165 
1 1 1    9    4   12 o  181.961   1.4461  331.022   5.2616  325.264   7.3498  337.075   7.5358  180.338   2.0378  183.583   2.0524 -3.244751 2.892230 
1 1 1    9    4   13 o  132.691   1.5276  176.002   4.0522  183.178   5.7990  169.155   5.6648  135.333   2.1425  130.049   2.1779 5.283386 3.055105 
1 1 1    9    4   14 o  560.156   2.8251  3139.43   31.650  3141.96   44.817  3136.91   44.702  560.381   3.9988  559.931   3.9917 0.4494019 5.650165 
1 1 1    9    4   15 o  210.155   1.5142  441.699   6.3637  443.658   9.0675  439.798   8.9332  210.614   2.1526  209.696   2.1300 0.9178619 3.028351 
1 1 1    9    4   16 o  357.919   2.1219  1279.06   15.004  1265.77   19.691  1297.46   23.169  355.717   2.7678  360.122   3.2169 -4.405151 4.243713 
1 1 1    9    4   17 o  272.196   2.0668  743.289   10.535  735.419   18.447  747.097   12.833  271.102   3.4022  273.290   2.3479 -2.188660 4.133670 
1 1 1    9    4   18 o  193.977   1.6424  378.173   6.2913  364.596   9.6022  388.385   8.3277  190.907   2.5149  197.048   2.1131 -6.141068 3.284803 
1 1 1    9    4   19 o   83.283   2.2366   69.403   3.7202   74.419   5.3105   64.569   5.2131   86.239   3.0790   80.327   3.2449 5.912064 4.473190 
1 1 1    9    4   20 o  202.692   1.5020  410.967   6.0888  406.659   8.5948  415.307   8.6269  201.626   2.1314  203.759   2.1169 -2.132919 3.004030 
1 1 1    9    4   21 o  234.667   1.7101  549.698   7.9157  543.553   10.343  558.387   12.298  233.096   2.2186  236.238   2.6029 -3.141830 3.420169 
1 1 1    9    4   22 o  161.914   1.4786  262.246   4.7879  266.495   6.8074  258.086   6.7354  163.212   2.0855  160.616   2.0967 2.596222 2.957271 
1 1 1    9    4   23 o   96.327   1.8651   93.031   3.5623   94.228   4.7540   91.499   5.3797   97.040   2.4495   95.614   2.8132 1.425552 3.730191 
1 1 1    9    4   24 o  354.474   1.9605  1257.60   13.899  1252.12   19.620  1263.12   19.692  353.698   2.7735  355.249   2.7715 -1.551025 3.920927 
1 1 1    9    4   25 o  190.695   1.4792  363.515   5.6385  374.223   8.1411  353.643   7.8169  193.391   2.1048  187.999   2.0790 5.391403 2.958467 
1 1 1    9    4   26 o  117.247   1.7392  136.479   4.0045  143.339   6.3602  131.974   5.1544  119.659   2.6576  114.835   2.2443 4.823677 3.478471 
1 1 1    9    4   27 o   94.476   1.9140   88.240   3.5698   96.125   5.6017   82.848   4.6322   97.979   2.8586   90.973   2.5459 7.005806 3.827965 
1 1 1    9    4   28 o  149.608   1.6043  224.260   4.7734  226.183   6.4342  221.907   7.1187  150.330   2.1400  148.886   2.3907 1.443588 3.208571 
1 1 1    9    4   29 o  146.942   1.5140  216.087   4.4440  216.777   6.4517  215.464   6.1303  147.162   2.1920  146.722   2.0891 0.4400787 3.028067 
1 1 1    9    4   30 o   56.546   2.7536   31.937   3.0912   33.160   4.7010   31.005   4.1029   57.486   4.0888   55.605   3.6894 1.881924 5.507230 
1 1 1    9    4   31 o  119.557   1.7971  143.469   4.2276  141.397   6.5738  144.931   5.5207  118.803   2.7667  120.312   2.2943 -1.509377 3.594231 
1 1 1    9    4   32 o  162.878   1.5395  265.458   5.0135  272.521   7.1973  258.801   6.9877  164.980   2.1813  160.775   2.1731 4.205688 3.079034 
1 1 1    9    4   33 o   70.919   2.5572   50.259   3.5759   49.180   4.6579   51.808   5.5804   70.017   3.3262   71.821   3.8850 -1.804268 5.114376 
1 1 1    9    4   34 o  135.346   1.6654  183.624   4.5050  176.336   6.3834  190.857   6.3589  132.664   2.4058  138.029   2.3035 -5.365128 3.330769 
1 1 1    9    4   35 o   64.656   2.6417   42.130   3.4028   46.012   4.7857   38.162   4.8393   67.693   3.5349   61.619   3.9268 6.074226 5.283494 
1 1 1    9    4   36 o  100.532   2.1051  101.025   4.1613  103.566   6.5477   99.304   5.3897  101.558   3.2236   99.507   2.7082 2.051369 4.210253 
1 1 1    9    4   37 o  154.851   1.9569  239.776   6.0435  250.945   8.9597  230.452   8.1863  158.137   2.8329  151.566   2.7006 6.570587 3.913871 
1 1 1    9    4   38 o  109.487   1.9887  119.750   4.3284  115.283   5.7672  125.512   6.5495  107.178   2.6905  111.796   2.9292 -4.617462 3.977328 
1 1 1    9    4   39 o  141.206   1.8208  200.751   5.1146  193.130   7.5519  207.208   6.9517  138.693   2.7225  143.719   2.4185 -5.026382 3.641611 
1 1 1    9    4   40 o   54.345   3.1368   29.935   3.4051   29.757   4.9317   30.098   4.7073   54.171   4.5519   54.518   4.3172 -0.3474007 6.273617 
1 1 1    9    4   41 o   73.643   2.4355   54.936   3.5774   50.964   5.1048   58.768   5.0147   70.987   3.5956   76.299   3.2862 -5.311676 4.871100 
1 1 1    9    4   42 o   13.714   4.5113  -4.0631   3.0514  -1.6173   4.3915  -6.3463   4.2430   15.366   6.8896   12.062   5.8258 3.304565 9.022612 
1 1 1    9    4   43 o   35.710   4.8598   13.168   3.3598   8.1464   4.3625   20.489   5.2675   27.130   7.6883   44.290   5.9466 -17.15930 9.719691 
1 1 1    9    4   44 o   43.078   4.3713   19.724   3.7280   22.022   5.1634   17.222   5.3880   45.912   5.6232   40.244   6.6943 5.668259 8.742590 
1 1 1    9    4   45 o   50.763   4.2636   27.346   4.1736   27.680   5.2800   26.788   6.8140   51.561   5.1202   49.965   6.8188 1.596066 8.527114 
1 1 1    9    4   46 o   32.934   6.4995   13.112   4.4493   12.303   6.2546   13.940   6.3306   31.883   9.2616   33.984   9.1213 -2.101000 12.99906 
1 1 1    9    4   47 o   43.123   5.3536   21.400   4.4583   17.518   6.2830   25.336   6.3272   38.270   8.4358   47.976   6.5941 -9.706692 10.70721 
1 1 1    9    4   48 o   22.455   6.2220   4.5268   4.2596   8.1040   6.0983   1.1189   5.9523   25.861   9.2652   19.048   8.3073 6.812351 12.44408 
1 1 1    9    4   49 o   28.174   7.1126   11.018   5.0883   8.9309   8.9010   12.032   6.2015   26.356   10.726   29.992   9.3442 -3.636396 14.22521 
1 1 1    9    4   50 o   18.742   5.8334   0.5918   4.3278  -2.4434   5.9073   4.1084   6.3585   16.218   7.5399   21.266   8.9029 -5.048141 11.66670 
1 1 1    9    4   51 o   20.372   6.4738   0.9380   5.2794  -1.6215   6.5860   5.5397   8.8308   17.374   8.0327   23.369   10.155 -5.994783 12.94762 
1 1 1    9    5    0 o  682.569   5.5015  4689.38   65.582  4716.18   76.180  4612.68  128.893  686.547   5.5489  678.592   9.5013 0.000000 0.000000 
1 1 1    9    5    1 o  557.711   2.8030  3111.25   31.262  3085.28   43.852  3138.08   44.579  555.346   3.9482  560.076   3.9797 -4.730103 5.605916 
1 1 1    9    5    2 o  157.400   1.6191  241.595   4.6735  263.188   8.6991  232.834   5.5410  162.216   2.6813  152.583   1.8157 9.633377 3.238282 
1 1 1    9    5    3 o  639.085   3.6691  4071.95   40.431  4116.77   81.622  4057.38   46.543  641.299   6.3638  636.870   3.6540 4.428894 7.338244 
1 1 1    9    5    4 o  430.535   3.4538  1844.56   20.502  1868.75   55.399  1840.72   22.069  432.069   6.4109  429.001   2.5722 3.067902 6.907658 
1 1 1    9    5    5 o  833.315   4.2229  6932.87   67.860  7016.05  112.273  6884.99   85.181  837.146   6.7057  829.484   5.1346 7.662048 8.445710 
1 1 1    9    5    6 o  369.634   2.1425  1366.75   15.645  1365.75   24.075  1367.48   20.585  369.510   3.2577  369.758   2.7835 -0.2481079 4.284932 
1 1 1    9    5    7 o  773.578   4.1054  5998.53   62.988  5917.61   95.094  6061.79   84.078  768.876   6.1839  778.279   5.4015 -9.402283 8.210799 
1 1 1    9    5    8 o  523.307   2.8607  2739.17   29.633  2735.89   39.189  2743.56   45.285  522.958   3.7469  523.657   4.3239 -0.6995239 5.721438 
1 1 1    9    5    9 o  568.444   2.8560  3231.95   32.463  3192.37   45.357  3273.51   46.482  564.879   4.0148  572.010   4.0630 -7.130737 5.711946 
1 1 1    9    5   10 o  635.109   3.4168  4037.23   42.957  4041.29   56.849  4031.83   65.585  635.514   4.4727  634.704   5.1666 0.8102417 6.833608 
1 1 1    9    5   11 o  215.184   1.4918  463.099   6.4201  466.628   9.0995  459.603   9.0593  216.000   2.1064  214.368   2.1130 1.632217 2.983571 
1 1 1    9    5   12 o  149.953   1.5677  224.773   4.6346  225.629   7.1941  224.166   6.0596  150.195   2.3949  149.711   2.0237 0.4838104 3.135464 
1 1 1    9    5   13 f  184.506   1.4624  340.231   5.3944  328.822   7.5192  352.330   7.7434  181.322   2.0734  187.691   2.0628 -6.369781 2.924780 
1 1 1    9    5   14 o  309.867   1.7818  960.387   11.043  960.389   15.648  960.385   15.586  309.868   2.5249  309.867   2.5149 0.4272461E-03 3.563654 
1 1 1    9    5   15 o  304.123   1.8968  924.624   11.427  921.300   15.134  929.031   17.427  303.493   2.4933  304.753   2.8592 -1.259369 3.793624 
1 1 1    9    5   16 o  101.445   1.8863  102.916   3.7974  102.724   5.0619  103.165   5.7429  101.338   2.4976  101.551   2.8276 -0.2132416 3.772686 
1 1 1    9    5   17 o   74.363   2.3642   54.791   3.4953   60.333   5.3091   50.550   4.6436   77.649   3.4186   71.077   3.2666 6.571724 4.728396 
1 1 1    9    5   18 f  108.985   1.6951  118.838   3.6943  117.276   5.2446  120.376   5.2047  108.274   2.4219  109.697   2.3723 -1.422394 3.390193 
1 1 1    9    5   19 o  200.250   1.9066  399.276   7.4479  409.781   12.005  392.702   9.4964  202.371   2.9661  198.129   2.3965 4.242004 3.813241 
1 1 1    9    5   20 o  271.623   1.6655  738.069   9.0475  735.394   12.755  740.778   12.835  271.128   2.3523  272.118   2.3584 -0.9903259 3.330939 
1 1 1    9    5   21 o  268.354   1.6600  720.455   8.9088  722.249   12.667  718.699   12.532  268.685   2.3572  268.025   2.3379 0.6600037 3.319947 
1 1 1    9    5   22 o  295.578   2.1522  872.904   11.938  869.937   14.541  879.036   20.907  294.857   2.4658  296.300   3.5280 -1.443024 4.304318 
1 1 1    9    5   23 o  163.169   1.4744  266.408   4.8103  264.326   6.8635  268.418   6.7437  162.542   2.1113  163.797   2.0586 -1.255112 2.948790 
1 1 1    9    5   24 o  120.005   1.5722  144.092   3.7727  144.168   5.3915  144.020   5.2811  120.035   2.2458  119.974   2.2009 0.6061554E-01 3.144472 
1 1 1    9    5   25 o  231.770   1.6897  538.889   7.7510  528.381   11.784  546.904   10.291  229.759   2.5643  233.780   2.2009 -4.020935 3.379327 
1 1 1    9    5   26 o  210.227   1.5206  442.256   6.3931  443.619   9.0992  440.926   8.9845  210.546   2.1609  209.908   2.1401 0.6386719 3.041268 
1 1 1    9    5   27 o  132.182   1.6290  173.822   4.2527  181.321   6.6151  168.541   5.5520  134.589   2.4575  129.775   2.1391 4.814301 3.258095 
1 1 1    9    5   28 o  230.635   1.5671  531.018   7.2134  553.121   10.626  512.126   9.8237  235.070   2.2602  226.200   2.1715 8.870468 3.134265 
1 1 1    9    5   29 o  115.907   1.7165  134.554   3.9663  135.152   5.4037  133.855   5.8401  116.192   2.3253  115.621   2.5255 0.5703735 3.432983 
1 1 1    9    5   30 o   82.357   2.0836   68.741   3.3857   61.926   5.0642   74.249   4.5527   78.608   3.2212   86.105   2.6437 -7.497185 4.167162 
1 1 1    9    5   31 o  159.600   1.5077  255.002   4.8126  255.369   6.8003  254.634   6.8119  159.715   2.1289  159.484   2.1356 0.2306213 3.015453 
1 1 1    9    5   32 o  101.618   1.8004  103.569   3.6543   99.810   5.2395  107.129   5.0992   99.815   2.6246  103.421   2.4652 -3.606102 3.600835 
1 1 1    9    5   33 o  142.554   1.7619  203.215   4.9553  205.855   7.6875  201.338   6.4815  143.324   2.6819  141.784   2.2857 1.539810 3.523748 
1 1 1    9    5   34 o   69.649   4.3726   55.039   4.4425   58.382   4.9304   40.613   10.243   76.273   3.2321   63.025   8.1259 13.24819 8.745113 
1 1 1    9    5   35 o   84.773   2.1589   72.087   3.6582   71.858   5.2604   72.302   5.0906   84.638   3.1076   84.908   2.9977 -0.2701874 4.317824 
1 1 1    9    5   36 o   73.022   3.2789   53.124   4.6849   57.006   7.5530   50.697   5.9727   75.106   5.0283   70.939   4.2097 4.167099 6.557842 
1 1 1    9    5   37 o   49.262   3.5870   24.669   3.4981   25.537   4.6774   23.568   5.2695   50.295   4.6500   48.230   5.4629 2.064526 7.173969 
1 1 1    9    5   38 o   31.711   5.3219   10.910   3.3441   12.712   4.5267   8.7458   4.9617   34.703   6.7632   28.720   8.2187 5.983831 10.64374 
1 1 1    9    5   39 o   43.262   4.0722   19.236   3.4680   17.920   5.2874   20.229   4.5943   41.873   6.3137   44.651   5.1447 -2.778568 8.144320 
1 1 1    9    5   40 o   33.478   4.7994   11.955   3.1053   13.657   4.4531   10.344   4.3323   35.929   6.4296   31.027   7.1273 4.901300 9.598863 
1 1 1    9    5   41 o   23.838   5.8493   5.2351   3.3647   7.4336   5.3952   3.8357   4.3043   26.664   8.7568   21.012   7.7574 5.652176 11.69866 
1 1 1    9    5   42 o   73.972   2.3922   55.351   3.5368   55.949   5.1067   54.800   4.9031   74.342   3.4346   73.601   3.3308 0.7407532 4.784452 
1 1 1    9    5   43 o   18.812   5.4868   1.6108   3.3247   1.0124   4.4148   2.3949   5.0535   17.643   7.4037   19.981   8.0997 -2.338844 10.97361 
1 1 1    9    5   44 o   53.170   3.4563   28.229   3.5355   41.488   5.5358   19.095   4.5947   63.535   4.3565   42.805   5.3670 20.73010 6.912563 
1 1 1    9    5   45 o   22.840   6.1864   4.6160   3.9140   5.4521   6.0795   4.0242   5.1150   24.052   9.1407   21.628   8.3387 2.423641 12.37280 
1 1 1    9    5   46 o   21.749   5.9507   4.1849   3.6911   2.9308   4.9736   5.7225   5.5070   19.970   8.0599   23.528   8.7569 -3.558392 11.90149 
1 1 1    9    5   47 o   33.762   5.7370   13.385   4.2811   21.289   6.1628   6.0137   5.9516   43.680   7.0544   23.843   9.0491 19.83689 11.47394 
1 1 1    9    5   48 o   24.090   6.2584   6.0626   4.2097   2.0684   5.8433   10.373   6.0699   19.640   8.3903   28.540   9.2882 -8.900438 12.51672 
1 1 1    9    5   49 o   19.337   5.9459   1.5541   4.3202  -0.3758   5.9058   3.7756   6.3362   17.564   7.9270   21.109   8.8645 -3.545034 11.89189 
1 1 1    9    5   50 o   23.716   6.6491   6.3925   5.2342  -2.1018   9.3383   10.284   6.3205   19.920   9.3328   27.511   9.4732 -7.591429 13.29824 
1 1 1    9    5   51 o   24.366   6.9261   7.6447   5.0875   8.1718   6.2213   6.5807   8.8388   24.810   9.2929   23.922   10.273 0.8872223 13.85226 
1 1 1    9    6    0 o  601.652   4.9074  3599.81   50.808  3577.27   58.406  3669.95  103.020  597.954   4.8845  605.350   8.5129 0.000000 0.000000 
1 1 1    9    6    1 o  185.329   1.4550  344.425   5.3781  325.778   7.7553  361.699   7.4645  180.483   2.1485  190.175   1.9625 -9.692062 2.909909 
1 1 1    9    6    2 o  558.905   3.2360  3125.53   31.364  3125.08   62.607  3125.68   36.239  558.806   5.6018  559.005   3.2414 -0.1986694 6.472033 
1 1 1    9    6    3 o  377.871   2.3254  1415.54   15.062  1452.95   30.790  1403.77   17.269  381.098   4.0396  374.645   2.3047 6.453400 4.650816 
1 1 1    9    6    4 o  389.495   3.2283  1507.54   18.384  1533.03   46.316  1502.77   20.030  391.367   5.9172  387.623   2.5837 3.744049 6.456676 
1 1 1    9    6    5 o  451.309   2.6839  2040.25   21.007  2032.12   41.888  2042.98   24.281  450.666   4.6474  451.952   2.6862 -1.285675 5.367851 
1 1 1    9    6    6 o  334.571   1.9107  1115.75   12.282  1133.33   20.516  1105.93   15.334  336.609   3.0474  332.533   2.3056 4.076355 3.821354 
1 1 1    9    6    7 o  498.620   3.1330  2492.50   29.392  2472.83   51.026  2502.27   35.957  497.099   5.1324  500.140   3.5947 -3.040192 6.266022 
1 1 1    9    6    8 o  311.233   1.7491  968.794   10.888  963.333   15.342  974.335   15.453  310.349   2.4717  312.116   2.4756 -1.767181 3.498262 
1 1 1    9    6    9 o  225.688   1.4847  509.015   6.6966  499.758   9.2579  519.174   9.6983  223.538   2.0708  227.838   2.1283 -4.300125 2.969498 
1 1 1    9    6   10 o  422.531   2.2121  1785.89   18.694  1789.81   26.410  1781.96   26.464  422.995   3.1218  422.066   3.1351 0.9281311 4.424296 
1 1 1    9    6   11 o  218.110   1.4838  475.272   6.4683  461.666   8.9533  490.127   9.3552  214.849   2.0836  221.372   2.1130 -6.523178 2.967541 
1 1 1    9    6   12 o   83.279   2.0243   69.328   3.3462   69.014   4.4610   69.732   5.0597   83.065   2.6853   83.493   3.0300 -0.4278336 4.048686 
1 1 1    9    6   13 o  366.646   1.9924  1344.64   14.610  1342.44   20.623  1346.86   20.701  366.344   2.8147  366.947   2.8207 -0.6030273 3.984843 
1 1 1    9    6   14 o  297.545   1.8649  885.858   10.996  883.234   16.708  887.863   14.606  297.151   2.8114  297.939   2.4511 -0.7876892 3.729854 
1 1 1    9    6   15 o  206.351   1.6041  424.465   6.5644  415.308   8.6925  436.618   10.014  203.772   2.1329  208.930   2.3966 -5.157394 3.208229 
1 1 1    9    6   16 o  534.950   2.7163  2863.17   29.056  2897.29   41.584  2830.62   40.617  538.061   3.8642  531.839   3.8185 6.221863 5.432615 
1 1 1    9    6   17 o  382.158   2.2380  1461.52   16.904  1459.90   25.963  1462.71   22.272  381.956   3.3987  382.359   2.9125 -0.4026794 4.475904 
1 1 1    9    6   18 o  331.259   1.9968  1099.11   13.141  1087.06   19.703  1108.76   17.636  329.612   2.9888  332.906   2.6488 -3.294281 3.993592 
1 1 1    9    6   19 o  229.570   1.7645  526.387   8.0905  511.831   11.099  542.892   11.818  226.191   2.4535  232.950   2.5367 -6.759003 3.529045 
1 1 1    9    6   20 o   82.375   2.3193   67.566   3.7914   70.566   5.7831   65.305   5.0210   83.967   3.4437   80.783   3.1077 3.183769 4.638628 
1 1 1    9    6   21 o  111.894   1.7371  125.412   3.8776  127.452   5.3226  123.105   5.6606  112.867   2.3579  110.921   2.5517 1.946556 3.474283 
1 1 1    9    6   22 o   51.947   2.7517   27.125   2.8398   23.399   3.9983   30.917   4.0340   48.330   4.1365   55.565   3.6300 -7.235062 5.503397 
1 1 1    9    6   23 o  101.301   1.9155  101.967   3.7960   99.295   4.8552  106.169   6.0885   99.614   2.4370  102.988   2.9559 -3.373970 3.830979 
1 1 1    9    6   24 o  106.947   1.9536  114.477   4.1734  114.374   5.7595  114.591   6.0558  106.899   2.6939  106.995   2.8299 -0.9635162E-01 3.907116 
1 1 1    9    6   25 o   46.381   2.9215   21.626   2.6924   18.638   3.7792   24.705   3.8368   43.111   4.3831   49.650   3.8638 -6.538689 5.843012 
1 1 1    9    6   26 o   42.572   3.2514   18.179   2.7590   20.245   3.9617   16.233   3.8446   44.926   4.4091   40.218   4.7797 4.708256 6.502745 
1 1 1    9    6   27 o  185.455   1.6054  342.112   5.8380  354.783   9.2904  333.842   7.5048  188.260   2.4674  182.649   2.0544 5.611786 3.210747 
1 1 1    9    6   28 o  257.973   1.6437  666.201   8.4806  661.859   11.974  670.571   12.013  257.129   2.3283  258.817   2.3208 -1.687561 3.287436 
1 1 1    9    6   29 o  131.734   1.6584  173.796   4.3637  175.053   6.0320  172.415   6.3205  132.238   2.2807  131.231   2.4082 1.007813 3.316776 
1 1 1    9    6   30 o  172.311   1.6109  296.588   5.4945  301.745   8.4265  292.774   7.2471  173.598   2.4270  171.024   2.1187 2.574173 3.221710 
1 1 1    9    6   31 o  201.523   1.5493  406.322   6.2408  414.099   9.0157  399.168   8.6474  203.370   2.2166  199.676   2.1653 3.694382 3.098696 
1 1 1    9    6   32 o   20.434   5.5085   2.9750   3.0523   2.9528   4.9990   2.9882   3.8541   21.227   8.2313   19.641   7.3226 1.586355 11.01705 
1 1 1    9    6   33 o  111.657   1.9317  124.403   4.2927  119.705   5.7494  130.320   6.4530  109.295   2.6302  114.019   2.8298 -4.724258 3.863383 
1 1 1    9    6   34 o   87.690   2.0908   77.195   3.6636   74.073   5.2120   80.244   5.1506   85.929   3.0327   89.451   2.8790 -3.521767 4.181677 
1 1 1    9    6   35 o   93.918   2.4451   88.502   4.5917   86.468   6.4148   90.640   6.5756   92.812   3.4558   95.024   3.4599 -2.212189 4.890170 
1 1 1    9    6   36 o   92.730   2.3541   85.667   4.2082   89.136   7.0116   83.714   5.2612   94.129   3.7245   91.331   2.8803 2.797607 4.708294 
1 1 1    9    6   37 o   53.192   3.3595   28.790   3.5381   30.367   4.7639   26.850   5.2835   54.872   4.3409   51.511   5.1286 3.361588 6.719059 
1 1 1    9    6   38 f   76.830   2.4796   59.009   3.7960   55.028   5.1061   63.927   5.6755   73.960   3.4520   79.701   3.5605 -5.741547 4.959171 
1 1 1    9    6   39 o   99.800   2.0612   99.365   4.0919  106.757   6.1891   93.625   5.4539  103.060   3.0027   96.541   2.8247 6.518440 4.122494 
1 1 1    9    6   40 o   94.003   2.0397   88.852   3.8332   90.807   5.5187   87.030   5.3282   94.998   2.9046   93.009   2.8643 1.988800 4.079390 
1 1 1    9    6   41 o   73.754   2.3872   54.882   3.5172   56.372   5.1231   53.554   4.8372   74.688   3.4297   72.820   3.3214 1.867088 4.774325 
1 1 1    9    6   42 o   22.930   5.7302   4.7763   3.1555   6.5867   5.4064   3.8410   3.8860   25.401   8.7601   20.459   7.3895 4.941370 11.46049 
1 1 1    9    6   43 o   29.119   5.2768   9.5023   3.1327   7.4139   4.4670   11.524   4.3946   25.915   7.9018   32.323   6.9956 -6.407963 10.55355 
1 1 1    9    6   44 o   24.743   5.8230   5.8156   3.6335   1.9111   4.9070   10.556   5.4065   19.168   7.9090   30.318   8.5485 -11.14998 11.64602 
1 1 1    9    6   45 f   20.052   5.6055   1.1945   3.8913   6.6404   5.1945  -5.7698   5.8743   24.863   8.5855   15.241   7.2094 9.622846 11.21098 
1 1 1    9    6   46 o   38.848   5.4117   16.688   3.9885   13.775   5.0787   21.374   6.4427   34.557   7.5562   43.138   7.7491 -8.581409 10.82332 
1 1 1    9    6   47 o   39.468   5.6662   18.381   4.3153   19.697   6.0396   17.009   6.1679   41.243   7.6077   37.694   8.3992 3.548714 11.33241 
1 1 1    9    6   48 o   44.265   5.1685   22.742   4.4723   22.175   6.4476   23.267   6.2088   43.200   7.7430   45.330   6.8484 -2.129829 10.33703 
1 1 1    9    6   49 o   31.007   6.5903   12.767   4.4250   10.939   6.0024   14.942   6.5490   28.664   9.2294   33.351   9.4100 -4.686855 13.18062 
1 1 1    9    6   50 o   35.847   7.5766   18.136   6.0799   11.650   7.9460   27.297   9.4431   28.372   10.527   43.322   10.900 -14.95024 15.15326 
1 1 1    9    6   51 o   24.958   6.7571   8.4679   5.3100   12.348   6.4591   0.3783   9.3264   29.340   9.5814   20.576   9.5305 8.764267 13.51416 
1 1 1    9    7    0 f   71.590   2.9841   49.645   3.6275   47.768   4.1313   55.964   7.5805   68.914   3.0098   74.265   5.1538 0.000000 0.000000 
1 1 1    9    7    1 o   91.777   1.5426   82.504   2.7531   91.482   4.5447   77.299   3.4603   95.639   2.3760   87.916   1.9680 7.723640 3.085130 
1 1 1    9    7    2 o  362.251   1.9966  1315.24   14.082  1300.54   22.612  1324.56   17.997  360.586   3.1355  363.917   2.4727 -3.330994 3.993215 
1 1 1    9    7    3 o  193.944   1.5747  377.365   5.3191  373.796   10.524  378.589   6.1644  193.320   2.7219  194.568   1.5841 -1.247635 3.149324 
1 1 1    9    7    4 o  454.403   3.6311  2096.67   24.931  2019.90   59.464  2113.05   27.461  449.179   6.6192  459.626   2.9874 -10.44653 7.262113 
1 1 1    9    7    5 o  319.289   2.7678  996.536   11.895  1051.70   33.405  988.525   12.730  324.187   5.1521  314.391   2.0245 9.795685 5.535633 
1 1 1    9    7    6 f  290.681   1.7413  837.685   9.6639  869.723   16.456  820.819   11.940  294.880   2.7903  286.483   2.0838 8.396942 3.482521 
1 1 1    9    7    7 o  232.422   1.5498  544.859   6.9708  521.610   11.271  559.262   8.8712  228.368   2.4676  236.475   1.8757 -8.107330 3.099592 
1 1 1    9    7    8 o  562.519   3.0586  3162.13   33.977  3190.65   52.487  3141.55   44.577  564.676   4.6475  560.363   3.9775 4.313293 6.117177 
1 1 1    9    7    9 f  456.950   2.7238  2088.92   24.892  2072.54   35.068  2105.56   35.339  455.145   3.8524  458.756   3.8516 -3.611115 5.447607 
1 1 1    9    7   10 o  151.609   1.4197  229.690   4.3028  223.734   5.9725  236.118   6.2044  149.568   1.9966  153.651   2.0190 -4.083389 2.839484 
1 1 1    9    7   11 o  184.045   1.5469  339.577   5.6272  344.164   7.4385  333.440   8.6042  185.504   2.0049  182.587   2.3562 2.917633 3.093781 
1 1 1    9    7   12 o   94.516   1.7257   89.404   3.2600   91.349   4.5616   87.373   4.6606   95.568   2.3866   93.464   2.4933 2.103760 3.451385 
1 1 1    9    7   13 o  258.527   1.6140  668.442   8.3449  671.859   11.877  665.109   11.728  259.179   2.2912  257.874   2.2739 1.304779 3.228068 
1 1 1    9    7   14 o  212.737   1.6033  453.485   6.7768  460.231   9.1150  445.148   10.133  214.512   2.1246  210.962   2.4017 3.549362 3.206572 
1 1 1    9    7   15 o   40.207   4.6546   17.714   3.4257   11.105   5.1779   22.860   4.5684   32.626   7.9884   47.787   4.7800 -15.16130 9.309249 
1 1 1    9    7   16 o  185.300   1.4800  343.422   5.4845  337.605   7.7268  349.329   7.7860  183.718   2.1029  186.881   2.0831 -3.163269 2.960008 
1 1 1    9    7   17 o  294.552   1.8912  866.789   10.989  875.224   17.043  860.787   14.377  295.767   2.8811  293.338   2.4505 2.428955 3.782331 
1 1 1    9    7   18 o  267.093   1.7609  713.456   9.3218  715.322   14.176  712.035   12.373  267.394   2.6507  266.793   2.3189 0.6007690 3.521893 
1 1 1    9    7   19 f  229.265   1.8460  527.646   8.1267  532.297   10.183  519.486   13.487  230.677   2.2072  227.853   2.9596 2.823807 3.692016 
1 1 1    9    7   20 o  468.850   2.4304  2197.32   22.766  2261.07   33.123  2140.23   31.343  475.281   3.4845  462.419   3.3890 12.86264 4.860767 
1 1 1    9    7   21 o  153.769   1.6411  236.268   4.9229  237.928   7.8986  235.214   6.2950  154.201   2.5611  153.336   2.0527 0.8650055 3.282229 
1 1 1    9    7   22 o   85.259   1.8660   72.948   3.1725   67.499   4.5315   78.186   4.4429   82.124   2.7589   88.393   2.5131 -6.268425 3.731969 
1 1 1    9    7   23 o  172.272   1.5762  297.957   5.3688  289.923   8.1768  304.045   7.1181  170.216   2.4019  174.328   2.0416 -4.112061 3.152310 
1 1 1    9    7   24 o   69.387   2.0691   47.858   2.8611   52.756   4.2641   43.847   3.8587   72.593   2.9370   66.181   2.9153 6.411575 4.138206 
1 1 1    9    7   25 o  152.396   1.6641  231.164   4.9849  225.779   6.4425  239.199   7.8691  150.207   2.1445  154.585   2.5452 -4.377945 3.328245 
1 1 1    9    7   26 o   38.301   3.7902   15.465   2.7141   11.065   3.9514   19.395   3.7344   32.625   6.2798   43.977   4.2459 -11.35189 7.580420 
1 1 1    9    7   27 o  157.225   1.7043  247.389   5.3543  248.811   7.7475  246.089   7.4082  157.654   2.4571  156.795   2.3624 0.8583984 3.408570 
1 1 1    9    7   28 o   43.625   3.1836   19.212   2.7275   23.993   3.9318   14.777   3.7869   48.904   4.0199   38.347   4.9378 10.55689 6.367189 
1 1 1    9    7   29 o  148.467   1.6160  220.770   4.7871  222.377   6.5606  218.941   7.0008  149.051   2.2008  147.883   2.3670 1.167389 3.232039 
1 1 1    9    7   30 o   97.864   2.1716   95.758   3.9721   96.584   7.0128   95.367   4.8197   98.138   3.5730   97.590   2.4694 0.5475998 4.343242 
1 1 1    9    7   31 o  106.854   1.8729  114.610   3.9840  116.980   5.4134  111.810   5.8845  108.072   2.5046  105.637   2.7852 2.434731 3.745704 
1 1 1    9    7   32 o   29.866   5.2976   9.4535   3.1678   10.450   4.3656   8.3448   4.6036   31.499   7.0996   28.234   7.8648 3.265293 10.59529 
1 1 1    9    7   33 f   75.901   2.4886   57.726   3.6504   58.255   6.0025   57.415   4.5984   76.140   3.9418   75.663   3.0387 0.4765167 4.977109 
1 1 1    9    7   34 o   25.753   5.2583   6.9036   2.8523   6.8447   3.8801   6.9729   4.2072   25.587   7.2507   25.918   7.6176 -0.3314667 10.51667 
1 1 1    9    7   35 o   27.145   5.4375   7.7036   3.1352   5.9327   4.4926   9.3847   4.3772   24.503   7.9908   29.788   7.3766 -5.284576 10.87509 
1 1 1    9    7   36 o   30.499   5.7072   10.049   3.5398   11.171   4.6474   8.4988   5.4632   32.421   7.3374   28.577   8.7436 3.843731 11.41437 
1 1 1    9    7   37 o   85.085   2.2992   72.889   3.9021   75.010   5.3757   70.528   5.6731   86.413   3.1105   83.757   3.3867 2.656097 4.598310 
1 1 1    9    7   38 o   80.119   2.2716   64.563   3.6372   63.499   5.2208   65.565   5.0700   79.468   3.2849   80.770   3.1385 -1.301704 4.543202 
1 1 1    9    7   39 o   60.418   2.8740   36.880   3.4660   34.011   4.8729   39.818   4.9309   58.018   4.1994   62.817   3.9248 -4.799522 5.747970 
1 1 1    9    7   40 o   61.124   2.7361   37.880   3.3254   32.947   4.6659   42.973   4.7407   57.029   4.0908   65.219   3.6345 -8.190315 5.472133 
1 1 1    9    7   41 f   38.736   4.1857   15.503   3.2385   14.830   4.6212   16.154   4.5397   37.870   6.1014   39.601   5.7317 -1.731037 8.371382 
1 1 1    9    7   42 o   22.282   5.3755   4.3721   3.0386   7.7782   4.5278   1.5810   4.0986   26.717   7.9174   17.847   7.2731 8.870384 10.75103 
1 1 1    9    7   43 o   32.264   5.3464   13.392   3.6865   3.8386   6.4820   17.960   4.4819   22.985   9.2326   41.543   5.3942 -18.55782 10.69290 
1 1 1    9    7   44 o   31.475   5.8587   11.076   3.6189   12.631   6.0942   10.228   4.4978   32.861   9.0079   30.089   7.4936 2.771488 11.71733 
1 1 1    9    7   45 o   81.473   3.7546   69.126   5.2443   68.782   6.0354   70.187   10.596   82.013   3.6795   80.932   6.5460 1.081123 7.509249 
1 1 1    9    7   46 o   47.145   4.4281   24.362   4.0924   25.700   5.3986   22.554   6.2748   49.108   5.4966   45.182   6.9439 3.926533 8.856137 
1 1 1    9    7   47 o   18.318   5.7398  -0.0861   4.1836   0.1457   5.9789  -0.3085   5.8559   18.565   8.2012   18.070   8.0325 0.4951286 11.47962 
1 1 1    9    7   48 o   26.817   6.0228   8.2139   4.2564   14.969   5.9777   1.2665   6.0621   34.496   8.6680   19.137   8.3645 15.35912 12.04567 
1 1 1    9    7   49 o   18.043   5.7201   0.0054   4.3002  -1.2387   6.0779   1.2522   6.0848   17.207   7.8575   18.879   8.3149 -1.672716 11.44019 
1 1 1    9    7   50 o   21.991   6.7084   3.1757   5.1235   0.4628   6.2970   8.4896   8.8127   18.395   8.2488   25.587   10.581 -7.191610 13.41672 
1 1 1    9    7   51 o   18.767   8.9717   0.0000   0.0000  ?   ?   -3.6987   9.4339  ?   ?    18.767   8.9717      ?      ? 
1 1 1    9    8    0 o   80.073   2.3952   64.482   3.8202   63.631   5.4324   65.314   5.3732   79.542   3.4286   80.604   3.3455 0.000000 0.000000 
1 1 1    9    8    1 o  533.772   2.7773  2846.09   28.688  2866.74   47.009  2833.83   36.213  535.286   4.3910  532.258   3.4018 3.028381 5.554597 
1 1 1    9    8    2 o  630.178   3.2286  3977.20   39.499  3957.47   64.006  3989.34   50.198  628.873   5.0890  631.482   3.9746 -2.609314 6.457161 
1 1 1    9    8    3 o  332.980   2.1033  1116.63   12.252  1093.30   24.007  1124.84   14.247  330.593   3.6309  335.367   2.1241 -4.774048 4.206576 
1 1 1    9    8    4 o  393.941   2.3872  1559.77   16.427  1537.18   32.315  1567.64   19.075  391.980   4.1220  395.904   2.4091 -3.923920 4.774378 
1 1 1    9    8    5 o  369.594   3.0672  1379.40   15.798  1349.05   41.776  1384.46   17.066  367.130   5.6895  372.057   2.2934 -4.926727 6.134326 
1 1 1    9    8    6 o  330.820   2.0971  1093.81   12.032  1096.47   24.031  1092.92   13.900  331.067   3.6293  330.573   2.1024 0.4943542 4.194243 
1 1 1    9    8    7 o  245.597   1.9503  597.032   8.7255  618.508   16.241  588.319   10.345  248.658   3.2658  242.536   2.1327 6.121979 3.900522 
1 1 1    9    8    8 o  326.867   1.9742  1070.44   12.752  1057.09   19.541  1080.34   16.830  325.083   3.0056  328.651   2.5605 -3.568146 3.948368 
1 1 1    9    8    9 o  624.198   3.2213  3895.08   38.830  3913.48   63.913  3884.31   48.888  625.310   5.1105  623.085   3.9230 2.225464 6.442592 
1 1 1    9    8   10 o  147.612   1.4160  217.608   4.1762  211.302   5.7509  224.643   6.0744  145.353   1.9783  149.871   2.0266 -4.517990 2.832039 
1 1 1    9    8   11 o  357.453   2.1127  1279.79   14.961  1265.62   22.712  1290.65   19.884  355.695   3.1926  359.211   2.7678 -3.516205 4.225305 
1 1 1    9    8   12 f  128.165   1.4973  164.310   3.8368  165.307   5.3702  163.270   5.4836  128.562   2.0886  127.767   2.1459 0.7951584 2.994514 
1 1 1    9    8   13 o  163.438   1.5428  267.163   5.0154  267.130   6.7476  267.203   7.4971  163.429   2.0644  163.448   2.2934 -0.1956177E-01 3.085694 
1 1 1    9    8   14 o  405.123   2.3175  1640.67   18.584  1632.90   24.555  1651.07   28.433  404.015   3.0389  406.231   3.4996 -2.216461 4.634926 
1 1 1    9    8   15 o  341.303   1.9028  1164.80   12.985  1186.59   18.628  1144.21   18.110  344.405   2.7043  338.201   2.6774 6.204498 3.805502 
1 1 1    9    8   16 o  385.121   2.2419  1483.39   17.093  1479.42   22.606  1488.70   26.120  384.535   2.9394  385.708   3.3859 -1.173431 4.483834 
1 1 1    9    8   17 o  413.852   2.6898  1727.76   21.152  1670.63   35.748  1758.54   26.238  408.485   4.3757  419.219   3.1294 -10.73416 5.379567 
1 1 1    9    8   18 o  207.679   1.6825  431.449   6.9881  429.604   9.8180  433.343   9.9486  207.230   2.3689  208.129   2.3900 -0.8990631 3.365066 
1 1 1    9    8   19 o  257.370   1.7379  662.728   8.8744  663.048   11.830  662.316   13.420  257.448   2.2976  257.292   2.6080 0.1563721 3.475705 
1 1 1    9    8   20 o  371.030   2.0230  1376.69   15.003  1402.95   21.653  1352.44   20.808  374.428   2.8915  367.632   2.8300 6.796326 4.045947 
1 1 1    9    8   21 o  126.191   1.5175  159.253   3.8290  162.128   5.4895  156.529   5.3436  127.300   2.1561  125.083   2.1360 2.216972 3.035045 
1 1 1    9    8   22 o  165.095   1.8516  274.082   5.6197  269.420   10.163  276.136   6.7448  164.054   3.0973  166.136   2.0299 -2.081863 3.703216 
1 1 1    9    8   23 o  128.759   1.6842  165.559   4.2182  167.345   6.8270  164.455   5.3648  129.310   2.6398  128.208   2.0922 1.102127 3.368340 
1 1 1    9    8   24 o  106.955   1.6325  114.338   3.4812  116.186   5.1485  112.781   4.7250  107.748   2.3892  106.163   2.2254 1.585007 3.265020 
1 1 1    9    8   25 o  269.128   1.6650  724.857   8.9610  711.184   12.614  738.788   12.732  266.565   2.3660  271.691   2.3432 -5.126343 3.329938 
1 1 1    9    8   26 o   53.780   2.9838   28.548   3.1426   26.896   4.0046   31.195   5.0701   51.800   3.8655   55.760   4.5464 -3.960281 5.967541 
1 1 1    9    8   27 o  112.331   1.7376  125.616   3.8890  118.602   5.2303  134.289   5.8159  108.846   2.4026  115.815   2.5108 -6.968842 3.475171 
1 1 1    9    8   28 o   59.822   2.4562   35.775   2.9342   37.713   4.2967   34.081   4.0167   61.335   3.5026   58.309   3.4443 3.026115 4.912389 
1 1 1    9    8   29 o   50.632   3.5583   25.813   3.5969   27.116   5.0346   24.455   5.1407   51.949   4.8457   49.316   5.2120 2.633190 7.116598 
1 1 1    9    8   30 o  112.830   1.7686  127.076   3.9505  130.347   6.0670  124.668   5.2053  114.076   2.6592  111.584   2.3325 2.491333 3.537176 
1 1 1    9    8   31 o   81.829   2.1895   66.865   3.5727   63.936   4.8338   70.391   5.3041   79.866   3.0262   83.792   3.1651 -3.925858 4.378968 
1 1 1    9    8   32 o   93.365   2.1326   86.979   3.9395   84.681   5.1734   90.150   6.0776   91.920   2.8141   94.811   3.2051 -2.890541 4.265201 
1 1 1    9    8   33 o   29.328   5.5261   9.0434   3.2632   9.2010   5.1079   8.9346   4.2417   29.579   8.2990   29.076   7.2991 0.5035152 11.05214 
1 1 1    9    8   34 o   42.969   4.3617   20.672   3.3276   13.226   5.2265   25.747   4.3152   35.354   7.6096   50.584   4.2654 -15.22983 8.723489 
1 1 1    9    8   35 o  134.426   1.8363  181.374   4.8716  179.628   7.5065  182.644   6.4033  133.840   2.8043  135.012   2.3714 -1.171753 3.672522 
1 1 1    9    8   36 o   70.655   2.3477   49.499   3.2816   54.541   5.1112   45.963   4.2804   73.660   3.4695   67.650   3.1637 6.010056 4.695317 
1 1 1    9    8   37 o   57.218   3.0582   33.056   3.4804   37.704   4.9947   28.668   4.8523   61.159   4.0834   53.277   4.5538 7.881622 6.116497 
1 1 1    9    8   38 o   30.572   4.9297   9.8270   3.2081   15.647   4.5718   4.1808   4.5029   39.211   5.8297   21.932   7.9511 17.27902 9.859314 
1 1 1    9    8   39 o   50.040   3.3168   25.534   3.2964   22.504   4.7181   28.423   4.6076   47.074   5.0113   53.005   4.3464 -5.930477 6.633570 
1 1 1    9    8   40 o   69.936   2.5168   49.456   3.5165   48.543   5.0625   50.307   4.8883   69.292   3.6530   70.579   3.4630 -1.286804 5.033538 
1 1 1    9    8   41 o   32.311   5.3330   11.220   3.3991   8.7459   4.5751   14.269   5.0783   28.302   7.8255   36.321   7.2474 -8.019041 10.66602 
1 1 1    9    8   42 o   69.179   2.5528   48.449   3.5250   52.936   5.1012   44.349   4.8765   72.259   3.5298   66.098   3.6888 6.161057 5.105564 
1 1 1    9    8   43 o   45.731   3.9937   21.850   3.5731   21.764   5.6551   21.907   4.6099   45.449   6.2213   46.012   5.0095 -0.5629272 7.987431 
1 1 1    9    8   44 o   38.182   4.8521   17.186   3.4264   10.299   5.2107   22.433   4.5479   29.903   8.3796   46.462   4.8943 -16.55906 9.704182 
1 1 1    9    8   45 o   21.036   5.9170   2.7632   3.7846   6.0741   5.8387   0.3641   4.9701   24.389   9.0288   17.684   7.6502 6.704134 11.83406 
1 1 1    9    8   46 o   22.962   6.1295   5.0470   4.0290   7.9832   5.6003   1.8969   5.8008   26.116   8.9217   19.808   8.4076 6.307091 12.25909 
1 1 1    9    8   47 o   25.044   5.9946   5.6155   4.2309  -1.3587   5.8216   13.423   6.1595   17.265   7.8269   32.823   9.0820 -15.55763 11.98924 
1 1 1    9    8   48 o   21.673   6.2459   4.3491   4.2755   3.2818   5.9561   5.4837   6.1411   20.588   8.6176   22.758   9.0432 -2.170429 12.49172 
1 1 1    9    8   49 o   23.816   6.5783   6.6345   4.9194   9.6760   5.9530   0.0848   8.7360   27.053   9.1984   20.578   9.4068 6.474092 13.15667 
1 1 1    9    8   50 f   24.551   6.8113   7.6630   5.1173   9.9787   6.3218   3.2615   8.7156   27.040   9.4584   22.062   9.8038 4.977781 13.62262 
1 1 1    9    8   51 o   16.883   5.8052  -6.8211   6.1927  -5.0402   8.1459  -9.2599   9.5323   16.934   8.1529   16.833   8.2664 0.1001301 11.61048 
1 1 1    9    9    0 o  120.015   2.5297  147.149   5.5340  151.332   6.6497  137.725   9.9811  122.922   2.7078  117.108   4.2739 0.000000 0.000000 
1 1 1    9    9    1 o  543.049   2.8209  2938.41   29.552  2995.01   48.938  2905.92   37.075  547.119   4.4723  538.980   3.4394 8.138733 5.641886 
1 1 1    9    9    2 o  288.613   1.7870  832.998   10.249  834.211   15.392  832.031   13.738  288.799   2.6648  288.427   2.3816 0.3720703 3.573976 
1 1 1    9    9    3 o  418.448   2.2460  1747.95   18.199  1765.54   29.796  1737.48   22.985  420.110   3.5462  416.787   2.7574 3.323090 4.492075 
1 1 1    9    9    4 o  444.626   2.6496  1974.38   20.380  1984.36   40.884  1971.07   23.509  445.328   4.5903  443.923   2.6478 1.404968 5.299216 
1 1 1    9    9    5 o  451.853   3.5755  2083.08   22.941  1987.02   58.932  2100.24   24.906  445.473   6.6145  458.234   2.7176 -12.76080 7.151001 
1 1 1    9    9    6 o  527.447   3.0836  2760.28   27.892  2829.06   56.954  2738.58   31.991  531.655   5.3563  523.240   3.0570 8.414795 6.167247 
1 1 1    9    9    7 o  380.937   2.3893  1453.05   16.482  1448.37   30.699  1454.95   19.536  380.475   4.0343  381.398   2.5611 -0.9223633 4.778584 
1 1 1    9    9    8 o  509.025   2.8013  2595.45   28.247  2569.93   42.909  2614.96   37.524  506.796   4.2333  511.254   3.6698 -4.458069 5.602568 
1 1 1    9    9    9 o  646.239   3.3251  4176.79   41.517  4189.07   68.224  4169.58   52.319  646.932   5.2729  645.547   4.0523 1.384949 6.650173 
1 1 1    9    9   10 o  426.203   2.3071  1820.89   19.030  1802.12   31.039  1832.20   24.089  424.420   3.6567  427.985   2.8142 -3.565186 4.614241 
1 1 1    9    9   11 o  709.923   3.5082  5044.03   49.810  5034.62   70.289  5053.52   70.596  709.258   4.9551  710.587   4.9675 -1.328430 7.016328 
1 1 1    9    9   12 o  371.898   2.0084  1383.47   14.939  1384.21   21.136  1382.73   21.117  371.997   2.8408  371.798   2.8398 0.1990967 4.016837 
1 1 1    9    9   13 o   32.702   4.7737   11.103   3.0219   12.844   4.3464   9.4736   4.2044   35.259   6.3995   30.146   7.0853 5.112486 9.547488 
1 1 1    9    9   14 o  383.123   2.2183  1468.19   16.833  1466.23   22.297  1470.79   25.667  382.837   2.9120  383.408   3.3473 -0.5712280 4.436680 
1 1 1    9    9   15 o  194.126   1.5655  376.202   6.0454  370.000   8.1076  383.967   9.0724  192.330   2.1077  195.921   2.3153 -3.591385 3.131008 
1 1 1    9    9   16 o  219.391   1.6132  481.907   7.0277  485.124   9.4087  477.847   10.570  220.224   2.1362  218.558   2.4180 1.666428 3.226465 
1 1 1    9    9   17 o  293.731   1.9644  862.944   11.538  876.611   16.517  849.918   16.125  296.001   2.7900  291.461   2.7662 4.540314 3.928862 
1 1 1    9    9   18 o  158.166   1.6374  250.260   5.1797  248.697   7.3244  251.825   7.3261  157.672   2.3227  158.661   2.3087 -0.9890594 3.274900 
1 1 1    9    9   19 f  141.954   1.6842  201.605   4.7784  201.344   6.8814  201.849   6.6403  141.863   2.4254  142.044   2.3374 -0.1802063 3.368367 
1 1 1    9    9   20 o   93.743   2.2751   90.613   3.8084   82.001   7.0741   94.128   4.5191   90.491   3.9088   96.995   2.3296 -6.504822 4.550295 
1 1 1    9    9   21 o   53.000   2.7208   28.100   2.8569   28.376   4.3589   27.892   3.7826   53.222   4.0950   52.777   3.5835 0.4446030 5.441560 
1 1 1    9    9   22 o  168.996   1.4635  285.875   4.9424  281.743   7.1049  289.749   6.8797  167.810   2.1169  170.182   2.0213 -2.371124 2.926939 
1 1 1    9    9   23 o  253.645   1.7642  642.882   8.7783  648.759   13.864  638.950   11.341  254.593   2.7228  252.697   2.2441 1.895569 3.528370 
1 1 1    9    9   24 o   84.700   2.1017   72.851   3.4100   68.163   5.6105   75.598   4.2941   82.491   3.4007   86.908   2.4705 -4.417099 4.203314 
1 1 1    9    9   25 o  242.136   1.6870  586.096   8.0827  591.773   12.394  581.894   10.662  243.140   2.5488  241.133   2.2108 2.007538 3.373973 
1 1 1    9    9   26 o   47.512   3.2186   23.210   2.9491   20.286   4.6730   25.145   3.8018   44.939   5.1992   50.085   3.7953 -5.145870 6.437133 
1 1 1    9    9   27 o  269.101   2.2295  724.923   11.753  722.429   15.153  728.689   18.621  268.573   2.8210  269.630   3.4531 -1.057434 4.458941 
1 1 1    9    9   28 o   96.044   1.7832   92.116   3.4200   96.804   5.0108   88.027   4.6794   98.325   2.5481   93.764   2.4953 4.561081 3.566394 
1 1 1    9    9   29 o   86.178   1.9229   74.454   3.3074   73.136   4.8099   75.636   4.5552   85.449   2.8145   86.906   2.6208 -1.457451 3.845767 
1 1 1    9    9   30 o   34.345   4.7834   12.219   3.2176   14.026   4.5360   10.388   4.5650   37.285   6.0828   31.404   7.3841 5.880753 9.566896 
1 1 1    9    9   31 o   76.563   2.2824   58.208   3.4735   63.914   5.2812   53.858   4.6112   79.833   3.3077   73.293   3.1457 6.539253 4.564702 
1 1 1    9    9   32 o   84.431   2.0701   71.706   3.4812   68.193   5.0812   74.814   4.7789   82.464   3.0809   86.398   2.7656 -3.933929 4.140108 
1 1 1    9    9   33 o   77.896   2.4825   61.219   3.7675   59.611   6.0122   62.259   4.8345   77.011   3.9034   78.780   3.0684 -1.768883 4.965042 
1 1 1    9    9   34 o   16.976   5.1095   0.0533   3.0352   0.3606   4.4839  -0.2067   4.1236   17.600   7.4271   16.351   7.0189 1.248981 10.21896 
1 1 1    9    9   35 o  113.704   2.2871  129.384   4.7189  130.874   8.7859  128.779   5.5943  114.065   3.8513  113.344   2.4678 0.7205429 4.574137 
1 1 1    9    9   36 o   83.384   2.2634   70.192   3.7524   62.204   5.3532   77.908   5.2613   78.672   3.4022   88.095   2.9862 -9.423126 4.526827 
1 1 1    9    9   37 o   70.641   4.1756   53.776   4.5751   55.771   5.1227   45.918   10.169   74.463   3.4398   66.818   7.6098 7.645294 8.351138 
1 1 1    9    9   38 o   88.033   2.1308   77.890   3.7499   75.088   5.2930   80.714   5.3135   86.436   3.0618   89.630   2.9641 -3.193611 4.261537 
1 1 1    9    9   39 o   65.049   2.6599   42.915   3.4431   39.051   4.9544   46.524   4.7885   62.167   3.9847   67.932   3.5245 -5.764729 5.319792 
1 1 1    9    9   40 o   17.911   5.3575   0.2525   3.3392  -1.2426   4.4889   2.1049   4.9966   15.926   7.0616   19.897   8.0588 -3.971466 10.71492 
1 1 1    9    9   41 f   48.194   3.4661   24.045   3.2182   16.442   4.4469   32.405   4.6633   39.939   5.5672   56.449   4.1305 -16.51047 6.932165 
1 1 1    9    9   42 o   48.533   3.6908   25.094   3.4502   20.391   5.3103   28.530   4.5387   44.226   6.0036   52.841   4.2947 -8.615402 7.381567 
1 1 1    9    9   43 o   22.410   5.6434   4.9776   3.1961   4.2129   4.7949   5.5889   4.2876   21.694   8.1518   23.126   7.8063 -1.431557 11.28679 
1 1 1    9    9   44 o   48.802   4.1459   24.819   3.7782   26.011   6.7058   24.264   4.5731   49.204   6.8143   48.401   4.7242 0.8028603 8.291741 
1 1 1    9    9   45 o   21.760   5.8250   4.4678   3.4783   4.5146   5.0196   4.4246   4.8244   21.895   8.3102   21.625   8.1648 0.2703953 11.65003 
1 1 1    9    9   46 o   37.704   6.4513   18.375   4.4877   19.614   5.1478   14.452   9.1600   42.540   6.0506   32.868   11.396 9.672497 12.90263 
1 1 1    9    9   47 o   44.657   4.7915   22.626   4.0725   23.460   5.3098   21.435   6.3468   46.542   5.7043   42.771   7.7004 3.771664 9.583018 
1 1 1    9    9   48 o   31.270   6.6318   9.5073   4.9079   2.2145   5.9474   25.076   8.6897   19.600   8.4219   42.939   10.247 -23.33932 13.26354 
1 1 1    9    9   49 f   58.497   4.8543   38.876   5.4167   37.085   6.6878   42.290   9.2353   57.729   5.7924   59.265   7.7915 -1.535706 9.708689 
1 1 1    9    9   50 o   23.524   7.2127   5.5287   6.2591   5.7038   8.4327   5.3139   9.3401   23.450   10.051   23.598   10.348 -0.1476116 14.42536 
1 1 1    9    9   51 o   19.366   6.4052  -0.1142   6.1159  -3.7506   8.1064   4.6904   9.3179   17.127   8.2183   21.605   9.8267 -4.477896 12.81039 
1 1 1    9   10    0 o   14.994   6.2342   2.6666   3.1049   2.3629   4.3020   2.9967   4.4858   14.507   8.6354   15.481   8.9940 0.000000 0.000000 
1 1 1    9   10    1 o  296.364   1.6756  878.424   9.9312  873.012   13.991  883.919   14.099  295.444   2.3679  297.283   2.3713 -1.839783 3.351101 
1 1 1    9   10    2 o  336.416   1.8937  1130.29   12.370  1139.11   20.101  1124.91   15.694  337.463   2.9782  335.369   2.3398 2.093658 3.787445 
1 1 1    9   10    3 o  142.927   1.3836  205.531   3.8841  197.523   6.0331  211.199   5.0759  140.533   2.1465  145.320   1.7465 -4.787384 2.767243 
1 1 1    9   10    4 o  324.250   2.1034  1057.70   12.400  1037.15   22.846  1066.28   14.763  321.986   3.5477  326.513   2.2608 -4.527252 4.206811 
1 1 1    9   10    5 o  333.850   2.8709  1107.15   13.059  1126.09   35.822  1104.25   14.025  335.422   5.3399  332.279   2.1104 3.142761 5.741758 
1 1 1    9   10    6 o  347.475   2.2352  1201.73   13.943  1221.52   26.474  1194.13   16.401  349.420   3.7882  345.531   2.3734 3.889465 4.470306 
1 1 1    9   10    7 o  379.783   2.3345  1432.62   15.269  1463.03   30.957  1422.85   17.552  382.392   4.0478  377.173   2.3268 5.219147 4.668905 
1 1 1    9   10    8 o  353.013   2.2636  1252.04   14.559  1233.42   26.758  1259.86   17.351  351.117   3.8105  354.910   2.4445 -3.793396 4.527153 
1 1 1    9   10    9 o  581.635   3.0192  3382.83   33.919  3393.57   55.784  3376.53   42.724  582.321   4.7898  580.948   3.6771 1.373169 6.038481 
1 1 1    9   10   10 o  461.274   2.4655  2137.25   22.079  2092.12   35.625  2165.39   28.134  457.281   3.8953  465.266   3.0234 -7.984894 4.930968 
1 1 1    9   10   11 o  291.646   1.5997  851.552   9.2800  842.636   13.829  858.855   12.516  290.253   2.3823  293.039   2.1356 -2.785645 3.199394 
1 1 1    9   10   12 o  341.033   1.8893  1163.31   12.886  1169.87   18.305  1156.86   18.143  341.987   2.6762  340.080   2.6675 1.906677 3.778582 
1 1 1    9   10   13 o  120.153   1.5942  144.310   3.8040  143.638   5.0811  145.166   5.7378  119.837   2.1200  120.469   2.3814 -0.6325226 3.188364 
1 1 1    9   10   14 o  304.841   1.7585  929.521   10.720  935.445   15.258  923.744   15.066  305.800   2.4947  303.882   2.4789 1.917938 3.516901 
1 1 1    9   10   15 o  157.383   1.6597  247.566   5.2123  250.800   7.6545  244.769   7.1175  158.339   2.4171  156.427   2.2750 1.912079 3.319376 
1 1 1    9   10   16 o   85.771   2.2229   73.695   3.8044   74.924   5.2307   72.316   5.5433   86.533   3.0224   85.010   3.2604 1.523491 4.445780 
1 1 1    9   10   17 f  633.126   3.4068  4018.96   42.784  3981.60   64.633  4048.08   57.080  630.440   5.1260  635.812   4.4887 -5.372864 6.813561 
1 1 1    9   10   18 o  114.863   1.5590  132.137   3.5761  128.503   5.1549  135.508   4.9652  113.338   2.2741  116.389   2.1330 -3.050980 3.117906 
1 1 1    9   10   19 o  490.386   2.9098  2405.56   28.515  2471.35   41.348  2345.90   39.378  496.764   4.1617  484.007   4.0679 12.75711 5.819599 
1 1 1    9   10   20 o  254.947   1.6052  650.350   8.1808  649.239   11.745  651.396   11.402  254.734   2.3053  255.161   2.2342 -0.4270630 3.210313 
1 1 1    9   10   21 o  360.222   1.9823  1298.76   14.280  1292.20   20.270  1305.22   20.122  359.317   2.8206  361.127   2.7860 -1.810150 3.964522 
1 1 1    9   10   22 o  156.855   1.4532  246.224   4.5528  244.728   6.5982  247.584   6.2901  156.398   2.1094  157.312   1.9992 -0.9141541 2.906306 
1 1 1    9   10   23 o  114.220   1.5656  130.360   3.5700  133.521   5.2316  127.605   4.8838  115.512   2.2645  112.927   2.1624 2.584511 3.131123 
1 1 1    9   10   24 o   18.897   4.9380   2.6964   2.5280   1.2915   3.7133   3.9100   3.4513   17.248   6.9631   20.545   7.0038 -3.297546 9.876081 
1 1 1    9   10   25 o  243.041   1.7468  592.086   8.3512  586.666   13.016  595.878   10.888  242.073   2.6885  244.010   2.2310 -1.936722 3.493602 
1 1 1    9   10   26 o   31.354   5.5124   10.120   3.0659   10.257   6.3122   10.078   3.5074   31.556   9.3477   31.151   5.8452 0.4045677 11.02478 
1 1 1    9   10   27 o   31.056   4.7358   10.158   2.8485   10.760   3.8537   9.4332   4.2291   32.148   6.2156   29.965   7.1468 2.182951 9.471576 
1 1 1    9   10   28 o   89.083   2.4011   78.743   4.0055   77.310   4.8525   81.809   7.0958   87.859   2.7615   90.308   3.9287 -2.449593 4.802139 
1 1 1    9   10   29 o   47.340   3.9071   21.428   3.4589   19.580   4.1312   25.761   6.3254   44.142   4.6794   50.537   6.2582 -6.395088 7.814180 
1 1 1    9   10   30 o  112.513   1.7916  127.586   3.9800  121.454   6.0543  132.252   5.2816  110.102   2.7494  114.925   2.2978 -4.823112 3.583224 
1 1 1    9   10   31 o  151.215   1.5676  229.067   4.7355  226.594   6.8428  231.339   6.5602  150.426   2.2745  152.004   2.1579 -1.577576 3.135262 
1 1 1    9   10   32 o   64.181   2.7589   41.195   3.4592   42.261   5.5507   40.518   4.4232   64.826   4.2812   63.536   3.4809 1.290649 5.517752 
1 1 1    9   10   33 o   93.046   1.9531   86.865   3.6199   86.121   5.3530   87.492   4.9138   92.667   2.8883   93.425   2.6298 -0.7577438 3.906165 
1 1 1    9   10   34 o  122.122   1.7407  149.280   4.2396  151.325   6.2527  147.540   5.7680  122.888   2.5441  121.357   2.3764 1.530708 3.481352 
1 1 1    9   10   35 o   74.697   2.5450   55.782   3.7475   58.007   5.8637   54.246   4.8724   75.917   3.8619   73.477   3.3156 2.440331 5.089932 
1 1 1    9   10   36 o  102.677   1.9336  105.893   3.9644  103.465   5.7309  108.121   5.4899  101.536   2.8221  103.818   2.6440 -2.282204 3.867168 
1 1 1    9   10   37 o  137.393   2.0270  189.177   5.3812  188.126   6.7770  190.969   8.8526  136.950   2.4743  137.837   3.2112 -0.8870087 4.053907 
1 1 1    9   10   38 o   36.240   5.1335   13.424   3.5297   11.121   4.4940   17.132   5.7028   32.282   7.1502   40.199   7.3680 -7.917080 10.26705 
1 1 1    9   10   39 f   20.945   5.5840   3.0622   3.2359   1.2723   4.2771   5.4580   4.9485   17.987   7.3965   23.902   8.3675 -5.915548 11.16798 
1 1 1    9   10   40 o   25.041   5.3445   6.4227   3.1220   2.9287   4.4449   9.8247   4.3860   20.029   7.7627   30.053   7.3483 -10.02435 10.68909 
1 1 1    9   10   41 o   30.809   5.1785   10.381   3.1472   10.922   4.5244   9.8735   4.3807   31.602   7.3000   30.016   7.3468 1.585911 10.35694 
1 1 1    9   10   42 o   25.414   5.2447   6.7061   3.0822   10.865   4.4409   2.8405   4.2813   31.354   7.2255   19.474   7.6039 11.88015 10.48940 
1 1 1    9   10   43 o   92.380   2.1595   86.933   3.9469   83.108   5.9606   89.920   5.2670   90.462   3.2945   94.299   2.7927 -3.837791 4.318932 
1 1 1    9   10   44 o   43.310   4.0652   19.831   3.4819   16.506   4.9038   23.211   4.9447   39.449   6.2154   47.171   5.2413 -7.722122 8.130310 
1 1 1    9   10   45 o   45.792   4.6100   22.580   4.0569   23.353   6.7580   22.145   5.0726   45.908   7.3603   45.675   5.5529 0.2336731 9.220021 
1 1 1    9   10   46 o   21.993   6.0688   4.6000   3.8425   5.0855   4.9867   3.8904   6.0284   22.228   8.3210   21.759   8.8363 0.4696445 12.13757 
1 1 1    9   10   47 o   39.384   6.7093   17.686   4.5671   15.689   5.1854   24.596   9.6445   36.625   7.3380   42.143   11.234 -5.518692 13.41861 
1 1 1    9   10   48 o   15.101   5.1114  -7.0463   4.6443  -1.8787   5.7204 -17.0395   7.9550   16.401   7.5452   13.800   6.8975 2.601155 10.22279 
1 1 1    9   10   49 o   17.600   5.9460  -5.4260   5.8310  -5.9412   8.0520  -4.8578   8.4555   17.180   8.2311   18.020   8.5831 -0.8394051 11.89203 
1 1 1    9   10   50 o   25.790   7.2994   7.6465   5.9469   2.1452   7.8748   14.948   9.0722   20.784   9.2747   30.795   11.274 -10.01079 14.59870 
1 1 1    9   11    0 o   35.260   5.4508   13.997   3.3341   13.546   4.4006   14.605   5.1084   34.829   7.1448   35.690   8.2338 0.000000 0.000000 
1 1 1    9   11    1 o  325.041   1.7868  1056.63   11.615  1064.60   16.547  1048.89   16.307  326.249   2.5360  323.834   2.5178 2.415192 3.573580 
1 1 1    9   11    2 o   94.789   1.5861   90.159   2.9616   88.111   4.5777   91.633   3.8840   93.859   2.4386   95.719   2.0289 -1.860130 3.172243 
1 1 1    9   11    3 o   31.276   4.1784   9.5439   2.5226   13.651   4.0019   6.8360   3.2495   36.930   5.4183   25.622   6.3623 11.30775 8.356883 
1 1 1    9   11    4 o  170.355   1.3412  294.558   4.3664  275.130   7.2203  305.760   5.4826  165.858   2.1767  174.853   1.5678 -8.995316 2.682496 
1 1 1    9   11    5 o  424.763   3.4574  1788.85   20.003  1828.73   54.956  1782.76   21.476  427.344   6.4299  422.182   2.5435 5.162018 6.914724 
1 1 1    9   11    6 o  217.357   1.6738  477.296   6.3529  462.738   12.452  482.419   7.3865  215.084   2.8946  219.630   1.6816 -4.546432 3.347642 
1 1 1    9   11    7 o  186.964   1.6632  354.064   5.7452  337.905   10.218  361.532   6.9472  183.798   2.7798  190.130   1.8270 -6.331100 3.326422 
1 1 1    9   11    8 o  162.389   1.8425  260.900   5.8351  276.364   9.4766  251.457   7.4054  166.219   2.8506  158.560   2.3352 7.659836 3.685007 
1 1 1    9   11    9 o  572.749   3.3921  3300.48   35.477  3239.84   64.889  3326.34   42.370  568.884   5.7032  576.613   3.6740 -7.728882 6.784191 
1 1 1    9   11   10 o  214.662   1.6353  462.487   6.9459  449.385   10.546  472.525   9.2310  211.964   2.4877  217.359   2.1234 -5.395203 3.270686 
1 1 1    9   11   11 o  160.532   1.6265  259.624   5.1423  246.282   7.8852  269.496   6.7831  156.915   2.5126  164.150   2.0661 -7.235214 3.252983 
1 1 1    9   11   12 o  114.261   1.6363  132.038   3.6979  146.880   5.0757  115.249   5.3985  121.182   2.0942  107.339   2.5147 13.84281 3.272524 
1 1 1    9   11   13 o   78.041   3.3565   66.149   3.8365   68.891   4.2331   53.538   9.0780   82.987   2.5505   73.096   6.2096 9.890442 6.712999 
1 1 1    9   11   14 o  251.053   1.9858  625.648   9.2562  617.518   11.142  643.760   16.630  248.462   2.2421  253.644   3.2782 -5.181656 3.971622 
1 1 1    9   11   15 o  365.056   1.9883  1333.27   14.516  1339.06   20.630  1327.59   20.429  365.841   2.8195  364.271   2.8041 1.569824 3.976530 
1 1 1    9   11   16 f  291.096   2.0620  849.283   11.417  843.206   19.389  852.507   14.125  290.272   3.3398  291.920   2.4194 -1.647980 4.124063 
1 1 1    9   11   17 o  300.512   2.1115  902.341   11.994  907.630   20.701  899.669   14.716  301.143   3.4370  299.881   2.4537 1.262177 4.222988 
1 1 1    9   11   18 o   68.871   2.2117   47.709   3.0287   44.677   4.4404   50.347   4.1417   66.811   3.3230   70.931   2.9195 -4.119904 4.423378 
1 1 1    9   11   19 o   46.524   2.7731   22.135   2.5259   18.355   3.7513   25.271   3.4164   42.804   4.3820   50.243   3.3998 -7.439396 5.546237 
1 1 1    9   11   20 o   70.645   2.0457   50.007   2.8809   49.241   4.2319   50.668   3.9329   70.138   3.0168   71.153   2.7637 -1.014313 4.091370 
1 1 1    9   11   21 o  208.237   1.4819  433.975   6.1696  425.869   8.7809  441.879   8.6703  206.314   2.1280  210.160   2.0628 -3.845474 2.963725 
1 1 1    9   11   22 f  168.361   1.5432  283.891   5.1117  282.095   7.9689  285.147   6.6632  167.900   2.3731  168.823   1.9734 -0.9234009 3.086428 
1 1 1    9   11   23 o   99.636   1.6355   99.328   3.2507   99.641   4.7758   99.059   4.4373   99.779   2.3932   99.492   2.2300 0.2864380 3.271091 
1 1 1    9   11   24 o   85.210   2.1667   73.196   3.6021   70.455   5.7085   75.009   4.6431   83.861   3.4035   86.559   2.6821 -2.697739 4.333308 
1 1 1    9   11   25 o   91.653   1.7423   84.075   3.1882   84.273   4.6498   83.900   4.3798   91.752   2.5339   91.554   2.3919 0.1981277 3.484520 
1 1 1    9   11   26 f  128.596   2.0143  162.585   4.5852  172.164   8.9911  159.218   5.3305  131.065   3.4300  126.128   2.1131 4.936592 4.028688 
1 1 1    9   11   27 o   80.891   2.0827   65.730   3.3582   71.346   4.7240   59.994   4.7747   84.400   2.7986   77.381   3.0851 7.018326 4.165372 
1 1 1    9   11   28 o  109.188   1.9920  119.968   4.3133  124.207   5.7979  114.714   6.4547  111.371   2.6030  107.005   3.0161 4.365776 3.983969 
1 1 1    9   11   29 o  107.737   1.6983  115.648   3.6381  121.389   5.5007  111.183   4.8505  110.096   2.4981  105.378   2.3015 4.718262 3.396694 
1 1 1    9   11   30 f   16.392   4.7874  -0.9157   2.9238  -6.1739   4.3927   3.2667   3.9177   12.665   6.0707   20.118   7.4043 -7.453040 9.574862 
1 1 1    9   11   31 o   68.191   2.5288   46.525   3.3593   47.287   5.4215   46.051   4.2800   68.616   3.9506   67.766   3.1579 0.8494797 5.057661 
1 1 1    9   11   32 o  113.744   1.7297  129.711   3.9162  128.734   5.8179  130.521   5.2955  113.341   2.5665  114.147   2.3196 -0.8059540 3.459432 
1 1 1    9   11   33 o   58.709   2.8017   34.805   3.2747   32.424   4.7525   36.957   4.5186   56.770   4.1857   60.647   3.7253 -3.876431 5.603411 
1 1 1    9   11   34 o   43.421   3.6244   19.010   3.1402   19.181   4.6091   18.863   4.2898   43.590   5.2870   43.252   4.9592 0.3379631 7.248820 
1 1 1    9   11   35 o   20.779   5.5215   3.3232   3.1323   2.4609   4.5773   4.0827   4.2957   19.941   7.8440   21.617   7.7730 -1.676394 11.04295 
1 1 1    9   11   36 o  101.869   2.1914  104.216   4.3340  104.361   7.0316  104.128   5.5037  101.870   3.4513  101.867   2.7014 0.3227234E-02 4.382792 
1 1 1    9   11   37 o   88.194   2.3090   78.816   4.0378   84.588   5.5002   72.069   5.9463   91.761   2.9970   84.626   3.5133 7.134674 4.617941 
1 1 1    9   11   38 o   69.893   2.4824   49.226   3.4681   47.418   4.9095   51.027   4.8997   68.602   3.5783   71.184   3.4416 -2.582672 4.964725 
1 1 1    9   11   39 o   37.183   4.9175   14.074   3.5373   11.638   4.5418   17.830   5.6397   32.878   7.1084   41.488   6.7968 -8.609417 9.834988 
1 1 1    9   11   40 o   38.110   4.4804   15.974   3.1582   9.1204   4.4663   22.829   4.4665   28.918   7.6162   47.302   4.7213 -18.38436 8.960889 
1 1 1    9   11   41 o   30.467   5.5033   10.089   3.3334   11.429   5.1753   9.1385   4.3576   32.097   8.0653   28.838   7.4898 3.259098 11.00667 
1 1 1    9   11   42 o   19.742   5.4047   2.5560   3.0964   5.1145   4.7532   0.6699   4.0812   22.783   8.1781   16.700   7.0684 6.082747 10.80939 
1 1 1    9   11   43 o   21.623   5.5296   4.5634   3.0656   4.6976   4.5804   4.4546   4.1260   21.978   8.0142   21.268   7.6209 0.7099514 11.05916 
1 1 1    9   11   44 o   33.593   5.2879   12.698   3.4607   12.294   4.8095   13.132   4.9836   33.040   7.4551   34.146   7.5012 -1.105812 10.57572 
1 1 1    9   11   45 o   31.754   5.2541   11.505   3.4763   16.307   4.9955   6.9969   4.8405   38.715   6.4518   24.793   8.2945 13.92187 10.50825 
1 1 1    9   11   46 o   45.177   4.5975   21.711   3.8720   14.433   5.0159   32.444   6.0911   35.335   7.3420   55.018   5.5355 -19.68322 9.194907 
1 1 1    9   11   47 o   30.951   6.5900   12.816   4.3821   13.875   5.1716   10.119   8.2520   33.961   7.7776   27.942   10.640 6.019135 13.17994 
1 1 1    9   11   48 o   38.176   6.3357   21.450   5.1377   27.001   6.3201   10.636   8.8220   48.708   6.4877   27.644   10.885 21.06452 12.67146 
1 1 1    9   11   49 o   25.691   7.2200   8.1750   5.9303   12.915   8.0759   2.6282   8.7365   29.594   10.656   21.788   9.7446 7.805674 14.43991 
1 1 1    9   11   50 o   22.888   6.9923   5.1828   5.8899   3.0702   8.0950   7.5592   8.5858   21.299   9.4587   24.476   10.301 -3.176739 13.98458 
1 1 1    9   12    0 o  568.410   4.0277  3233.15   45.769  3209.52   64.058  3257.78   65.419  566.292   5.6572  570.528   5.7345 0.000000 0.000000 
1 1 1    9   12    1 o   79.368   1.7260   63.043   2.7377   60.371   3.8791   65.695   3.8645   77.691   2.4965   81.045   2.3842 -3.354225 3.452052 
1 1 1    9   12    2 o  467.325   2.3949  2184.67   22.383  2175.14   31.496  2194.40   31.815  466.296   3.3772  468.354   3.3965 -2.058197 4.789743 
1 1 1    9   12    3 o  381.886   2.0891  1456.71   15.500  1467.54   25.146  1450.07   19.684  383.016   3.2826  380.756   2.5849 2.259613 4.178194 
1 1 1    9   12    4 o  384.441   2.0993  1479.44   15.710  1473.77   25.287  1483.01   20.049  383.827   3.2941  385.056   2.6034 -1.228241 4.198677 
1 1 1    9   12    5 o  293.342   2.6747  873.449   10.734  843.783   28.926  878.186   11.559  290.360   4.9811  296.323   1.9504 -5.963593 5.349307 
1 1 1    9   12    6 o  496.985   3.0007  2461.84   26.907  2493.60   50.621  2449.34   31.767  499.146   5.0707  494.823   3.2099 4.322449 6.001328 
1 1 1    9   12    7 o  459.687   2.7962  2120.36   23.412  2099.35   43.105  2129.15   27.884  458.017   4.7056  461.356   3.0219 -3.338928 5.592390 
1 1 1    9   12    8 o  268.044   1.9085  711.156   9.1596  735.459   17.540  702.044   10.740  271.145   3.2344  264.943   2.0269 6.202606 3.817071 
1 1 1    9   12    9 o  298.713   1.9913  887.172   10.202  903.006   20.794  882.153   11.708  300.436   3.4606  296.990   1.9711 3.446503 3.982560 
1 1 1    9   12   10 o  332.542   1.9283  1103.27   12.275  1116.13   20.654  1096.24   15.264  334.023   3.0917  331.061   2.3053 2.961517 3.856561 
1 1 1    9   12   11 o  130.210   1.6599  168.967   4.1379  171.724   6.9685  167.466   5.1427  131.023   2.6593  129.397   1.9872 1.625504 3.319729 
1 1 1    9   12   12 o  271.537   1.8620  737.662   10.057  736.901   15.024  738.280   13.538  271.405   2.7678  271.669   2.4916 -0.2641907 3.724069 
1 1 1    9   12   13 o  257.168   1.4959  662.031   7.6278  657.622   11.551  665.441   10.158  256.403   2.2524  257.932   1.9691 -1.528809 2.991786 
1 1 1    9   12   14 o  280.897   1.6753  789.322   9.4113  783.229   13.309  795.415   13.310  279.813   2.3782  281.982   2.3601 -2.168976 3.350509 
1 1 1    9   12   15 o  189.654   1.6074  358.660   5.9641  354.382   7.6529  365.276   9.5179  188.225   2.0329  191.083   2.4905 -2.858215 3.214883 
1 1 1    9   12   16 o  152.338   2.0998  233.818   6.2352  224.803   9.9049  239.736   8.0249  149.877   3.3043  154.798   2.5920 -4.920685 4.199679 
1 1 1    9   12   17 o  223.416   1.6202  496.585   7.1304  514.912   11.181  484.023   9.2570  226.864   2.4643  219.968   2.1042 6.896118 3.240401 
1 1 1    9   12   18 o  179.359   1.5356  321.784   5.4844  321.309   7.4156  322.358   8.1483  179.217   2.0689  179.502   2.2697 -0.2854767 3.071117 
1 1 1    9   12   19 o  169.973   1.5306  288.105   5.1092  293.947   8.0637  284.188   6.6040  171.400   2.3523  168.545   1.9591 2.854630 3.061297 
1 1 1    9   12   20 o   60.335   2.1688   36.308   2.5936   37.405   3.9673   35.489   3.4275   61.124   3.2453   59.546   2.8781 1.578838 4.337649 
1 1 1    9   12   21 f  212.055   1.4955  449.821   6.3384  452.117   9.1445  447.698   8.7935  212.574   2.1509  211.536   2.0785 1.037735 2.991072 
1 1 1    9   12   22 o  168.054   1.5178  281.919   5.0838  274.896   6.8732  290.403   7.5542  165.752   2.0733  170.356   2.2172 -4.604004 3.035561 
1 1 1    9   12   23 o  131.574   1.4806  173.465   3.8844  170.021   5.6889  176.472   5.3167  130.345   2.1823  132.802   2.0017 -2.457611 2.961277 
1 1 1    9   12   24 o  229.255   1.6761  524.536   7.5455  533.910   11.905  518.242   9.7549  230.943   2.5775  227.566   2.1433 3.376816 3.352232 
1 1 1    9   12   25 o   78.932   1.9118   62.426   3.0069   61.851   4.4365   62.915   4.0895   78.590   2.8226   79.273   2.5794 -0.6825943 3.823605 
1 1 1    9   12   26 o  142.988   1.9353  205.112   5.5122  200.557   8.1187  209.008   7.5080  141.502   2.8688  144.474   2.5984 -2.971527 3.870588 
1 1 1    9   12   27 o   48.930   3.7923   24.596   3.6311   20.024   5.3495   28.502   4.9448   44.587   5.9989   53.272   4.6410 -8.685158 7.584616 
1 1 1    9   12   28 o   18.609   5.0098   1.3293   2.8469  -2.0649   3.9543   4.9817   4.1019   14.378   6.4878   22.840   7.6355 -8.462032 10.01957 
1 1 1    9   12   29 o   25.778   5.0561   7.0862   2.7226   5.3258   4.3138   8.2517   3.5100   23.521   7.8302   28.034   6.3988 -4.513163 10.11216 
1 1 1    9   12   30 o   53.475   3.0853   28.704   3.2153   28.893   5.1712   28.585   4.1053   53.588   4.8249   53.362   3.8467 0.2267685 6.170646 
1 1 1    9   12   31 o   33.657   4.5097   11.769   2.9190   13.019   4.3042   10.704   3.9719   35.349   6.3160   31.966   6.4387 3.382660 9.019327 
1 1 1    9   12   32 o   53.644   2.9508   29.020   3.1577   27.411   4.5429   30.524   4.3924   52.189   4.3524   55.100   3.9858 -2.911610 5.901666 
1 1 1    9   12   33 o  123.785   1.7086  153.355   4.2233  156.336   6.1714  150.730   5.7920  124.910   2.4703  122.661   2.3610 2.249733 3.417122 
1 1 1    9   12   34 o   62.343   2.8735   38.576   3.5567   44.006   5.4408   34.524   4.7000   66.116   4.1146   58.571   4.0122 7.544876 5.746952 
1 1 1    9   12   35 o  103.099   1.9233  106.753   3.9584  104.480   5.7419  108.812   5.4645  102.041   2.8135  104.158   2.6232 -2.117378 3.846691 
1 1 1    9   12   36 o   81.043   2.4123   65.992   3.9009   65.174   5.3229   66.940   5.7333   80.515   3.3055   81.570   3.5143 -1.054924 4.824600 
1 1 1    9   12   37 o  122.836   2.0986  151.741   5.1191  150.310   7.6926  152.879   6.8581  122.280   3.1455  123.391   2.7790 -1.111153 4.197262 
1 1 1    9   12   38 o   17.280   5.2601  -0.4791   3.3150  -1.9910   4.4888   1.3346   4.9166   15.415   6.9363   19.145   7.9096 -3.730767 10.52022 
1 1 1    9   12   39 o   85.896   2.1000   74.370   3.6048   71.001   5.0983   77.738   5.0976   83.935   3.0371   87.857   2.9011 -3.921593 4.200000 
1 1 1    9   12   40 f   61.078   3.2867   38.956   3.9010   29.253   5.6156   48.006   5.4231   53.381   5.2599   68.775   3.9427 -15.39347 6.573493 
1 1 1    9   12   41 o   40.597   3.8722   17.075   3.1303   16.545   4.6011   17.531   4.2712   39.939   5.7601   41.254   5.1767 -1.314846 7.744484 
1 1 1    9   12   42 o   56.302   3.1372   32.143   3.5039   35.870   5.3915   29.418   4.6102   59.047   4.5654   53.557   4.3040 5.489750 6.274351 
1 1 1    9   12   43 o   43.796   3.8025   19.879   3.3064   21.808   5.0601   18.442   4.3679   45.564   5.5527   42.027   5.1966 3.537422 7.605080 
1 1 1    9   12   44 o   53.020   3.4311   29.235   3.6352   30.946   5.2372   27.644   5.0500   54.537   4.8015   51.503   4.9026 3.034325 6.862220 
1 1 1    9   12   45 o   14.280   4.7314  -3.7987   3.3959  -2.9944   5.0111  -4.4818   4.6181   15.072   6.9829   13.489   6.3862 1.582809 9.462766 
1 1 1    9   12   46 o   49.228   5.9277   27.375   5.4363   13.776   7.0274   47.641   8.5788   32.746   9.8964   65.710   6.5278 -32.96406 11.85546 
1 1 1    9   12   47 o   25.922   6.6299   5.7571   4.0999   2.4425   4.7432   15.551   8.1533   18.664   7.7434   33.181   10.764 -14.51641 13.25978 
1 1 1    9   12   48 o   26.600   10.501   9.4717   8.2301   9.4717   8.2301  ?   ?    26.600   10.501  ?   ?       ?      ? 
1 1 1    9   12   49 o   22.180   6.7271   4.2182   5.3652   2.1846   7.3236   6.5737   7.8821   20.463   9.0535   23.897   9.9523 -3.433800 13.45412 
1 1 1    9   12   50 o   28.404   7.1290   11.396   5.8994   2.2755   8.3153   20.638   8.3708   20.584   9.3414   36.224   10.772 -15.63922 14.25794 
1 1 1    9   13    0 o  345.295   2.6581  1192.43   18.343  1176.52   25.470  1209.58   26.437  342.904   3.7149  347.687   3.8029 0.000000 0.000000 
1 1 1    9   13    1 o  332.228   1.8247  1103.56   12.121  1086.57   16.899  1121.57   17.396  329.596   2.5636  334.861   2.5975 -5.265167 3.649482 
1 1 1    9   13    2 o  299.553   1.6971  897.413   10.166  903.603   14.483  891.400   14.275  300.571   2.4092  298.535   2.3908 2.035980 3.394114 
1 1 1    9   13    3 o  189.283   1.4333  357.509   5.3025  362.161   8.4745  354.517   6.7975  190.290   2.2267  188.276   1.8052 2.013565 2.866556 
1 1 1    9   13    4 o  338.988   1.9190  1143.84   12.596  1171.44   20.692  1127.59   15.876  342.211   3.0233  335.765   2.3642 6.446045 3.837960 
1 1 1    9   13    5 f  187.791   2.4798  367.654   7.0409  330.345   16.478  375.987   7.7876  181.691   4.5347  193.891   2.0082 -12.19948 4.959531 
1 1 1    9   13    6 o  387.970   2.4344  1513.50   17.269  1486.81   31.523  1524.94   20.642  385.483   4.0888  390.458   2.6433 -4.975433 4.868778 
1 1 1    9   13    7 o  424.435   2.5502  1813.99   18.913  1778.15   37.135  1826.55   21.977  421.538   4.4047  427.332   2.5714 -5.794373 5.100365 
1 1 1    9   13    8 o  406.984   2.5377  1657.20   18.691  1657.06   34.876  1657.26   22.139  406.931   4.2853  407.038   2.7196 -0.1066895 5.075395 
1 1 1    9   13    9 o  148.353   1.7235  219.246   4.4859  221.999   8.8247  218.286   5.2092  148.969   2.9619  147.736   1.7630 1.233704 3.446905 
1 1 1    9   13   10 o  340.231   2.2699  1159.80   14.442  1153.44   25.388  1162.83   17.559  339.512   3.7389  340.951   2.5751 -1.438293 4.539845 
1 1 1    9   13   11 o  191.122   1.6793  365.384   6.3613  365.394   9.6658  365.376   8.4490  191.120   2.5287  191.123   2.2104 -0.2975464E-02 3.358587 
1 1 1    9   13   12 f  235.029   1.6992  549.814   7.7831  564.683   12.580  540.594   9.9065  237.581   2.6476  232.476   2.1307 5.105804 3.398458 
1 1 1    9   13   13 o   95.558   1.9026   90.467   3.4153   93.927   6.0139   88.820   4.1493   96.887   3.1036   94.230   2.2017 2.656479 3.805216 
1 1 1    9   13   14 o   86.082   1.8482   73.505   3.0819   76.625   5.0781   71.685   3.8778   87.512   2.9014   84.653   2.2904 2.858948 3.696488 
1 1 1    9   13   15 o  106.104   1.6631  112.742   3.4130  112.162   5.5830  113.087   4.3128  105.881   2.6364  106.327   2.0281 -0.4462051 3.326244 
1 1 1    9   13   16 o  165.601   1.6537  276.052   5.2251  268.605   8.7689  280.152   6.5063  163.848   2.6759  167.354   1.9439 -3.505630 3.307449 
1 1 1    9   13   17 o   88.515   2.0044   78.550   3.3773   78.886   4.1827   77.922   5.7248   88.797   2.3552   88.234   3.2441 0.5626297 4.008883 
1 1 1    9   13   18 o  208.600   1.9076  434.986   7.3133  434.269   8.7551  436.641   13.302  208.345   2.1011  208.854   3.1846 -0.5084076 3.815300 
1 1 1    9   13   19 o  101.838   1.5386  103.669   3.1245  104.941   4.6126  102.590   4.2473  102.413   2.2520  101.262   2.0972 1.150146 3.077245 
1 1 1    9   13   20 o  156.834   1.4246  245.384   4.4513  253.643   6.6374  238.633   6.0007  159.223   2.0843  154.445   1.9427 4.778229 2.849277 
1 1 1    9   13   21 o  179.687   1.9707  326.920   6.6076  312.695   11.544  333.851   8.0581  176.714   3.2663  182.660   2.2058 -5.946609 3.941346 
1 1 1    9   13   22 o  110.420   1.5408  122.174   3.3898  120.039   4.9926  124.001   4.6173  109.520   2.2793  111.320   2.0739 -1.799721 3.081585 
1 1 1    9   13   23 o  168.251   1.4302  282.991   4.8051  287.890   7.0212  278.675   6.5901  169.616   2.0697  166.885   1.9744 2.731735 2.860439 
1 1 1    9   13   24 o  130.920   1.5021  171.773   3.9237  167.589   5.7109  175.515   5.4000  129.404   2.2066  132.437   2.0387 -3.032669 3.004232 
1 1 1    9   13   25 o   68.610   2.1623   46.941   2.9458   45.441   3.9110   48.906   4.4785   67.356   2.9032   69.864   3.2052 -2.508362 4.324550 
1 1 1    9   13   26 o  105.083   1.8760  109.679   3.8685  106.120   4.9727  115.135   6.1568  102.954   2.4150  107.212   2.8713 -4.257973 3.751928 
1 1 1    9   13   27 o   72.669   2.1380   52.847   3.1039   54.116   4.5151   51.709   4.2741   73.493   3.0718   71.845   2.9745 1.648109 4.275939 
1 1 1    9   13   28 o   55.012   3.0953   29.618   3.2448   32.931   5.6279   27.969   3.9713   57.225   4.9173   52.799   3.7608 4.426327 6.190611 
1 1 1    9   13   29 o  128.207   1.8793  163.763   4.5585  167.450   7.8832  161.910   5.5873  129.249   3.0496  127.166   2.1969 2.083321 3.758507 
1 1 1    9   13   30 o  110.233   1.9865  122.408   4.3042  125.385   5.6299  118.220   6.6775  111.878   2.5161  108.588   3.0747 3.290009 3.972963 
1 1 1    9   13   31 o  125.415   1.6686  157.779   4.1782  153.129   6.0331  162.064   5.7919  123.629   2.4400  127.200   2.2767 -3.571121 3.337193 
1 1 1    9   13   32 o  113.805   1.7534  129.773   3.9803  130.084   5.8496  129.505   5.4317  113.923   2.5674  113.687   2.3889 0.2359695 3.506851 
1 1 1    9   13   33 o   30.091   5.0864   9.7542   3.0777   6.6930   4.4899   12.467   4.2271   25.628   7.9441   34.554   6.3544 -8.925613 10.17286 
1 1 1    9   13   34 f   53.007   3.3113   29.036   3.4248   24.087   5.1407   32.986   4.5923   48.783   5.2690   57.232   4.0120 -8.449692 6.622546 
1 1 1    9   13   35 o   72.556   2.4119   52.827   3.4898   54.118   5.1615   51.740   4.7365   73.359   3.5180   71.753   3.3006 1.605644 4.823876 
1 1 1    9   13   36 o  111.313   1.9412  124.327   4.3202  119.937   6.0510  128.890   6.1701  109.306   2.7679  113.320   2.7224 -4.013275 3.882410 
1 1 1    9   13   37 o   14.973   4.9216  -4.0913   3.4944  -3.7107   4.5187  -4.6577   5.5117   14.289   6.6242   15.657   7.2806 -1.368071 9.843130 
1 1 1    9   13   38 o   21.182   5.7302   3.1473   3.2930   4.7799   5.4442   2.2054   4.1352   23.545   8.7180   18.820   7.4388 4.725506 11.46037 
1 1 1    9   13   39 o   59.914   2.8433   36.704   3.3765   33.454   4.9719   39.486   4.5998   57.364   4.3336   62.464   3.6820 -5.099705 5.686612 
1 1 1    9   13   40 o   48.028   3.6750   23.956   3.4873   25.974   4.7230   21.537   5.1710   50.398   4.6857   45.659   5.6626 4.738644 7.349945 
1 1 1    9   13   41 o   17.581   5.1109   1.0589   2.9704   3.0167   4.2426  -0.8237   4.1603   19.661   7.5915   15.500   6.8449 4.161559 10.22171 
1 1 1    9   13   42 o   36.337   4.6914   14.596   3.2602   11.780   4.8832   16.860   4.3790   32.436   7.6438   40.237   5.4415 -7.801109 9.382813 
1 1 1    9   13   43 o   16.392   5.1196  -0.7045   3.3008  -0.3188   4.6720  -1.0889   4.6642   16.718   7.3248   16.067   7.1545 0.6512222 10.23911 
1 1 1    9   13   44 o   19.720   5.5667   2.8706   3.3465   1.7398   4.8982   3.8606   4.5829   18.757   7.8307   20.683   7.9141 -1.926159 11.13335 
1 1 1    9   13   45 o   41.242   4.6492   18.635   3.6268   25.755   5.4542   12.992   4.8558   49.036   5.5614   33.448   7.4520 15.58790 9.298462 
1 1 1    9   13   46 o   41.211   5.6695   18.166   4.1987   14.916   4.9619   26.361   7.8795   35.886   7.1670   46.537   8.7867 -10.65109 11.33894 
1 1 1    9   13   47 o   17.897   5.9700  -4.8933   5.6542  -1.1518   8.0971  -8.4541   7.8990   19.571   8.9920   16.224   7.8554 3.346804 11.94001 
1 1 1    9   13   48 o   16.979   5.7167  -5.9531   5.4370  -1.7249   7.6284 -10.3187   7.7513   18.633   8.6263   15.324   7.5041 3.309055 11.43349 
1 1 1    9   13   49 o   22.338   9.6946   4.3404   8.0297   4.3404   8.0297  ?   ?    22.338   9.6946  ?   ?       ?      ? 
1 1 1    9   13   50 o   29.333   7.7223   15.349   6.0872   14.934   8.9289   15.710   8.3203   28.694   11.027   29.972   10.814 -1.278429 15.44458 
1 1 1    9   14    0 o   35.294   5.8708   14.255   3.5928   11.831   4.8797   17.125   5.3094   31.086   9.0514   39.503   7.4790 0.000000 0.000000 
1 1 1    9   14    1 o  691.346   3.4162  4783.20   47.235  4803.88   67.091  4762.88   66.513  692.826   4.8418  689.865   4.8207 2.960693 6.832469 
1 1 1    9   14    2 o   32.027   3.9986   10.487   2.4926   9.3284   3.5430   11.623   3.5074   29.977   6.1214   34.077   5.1463 -4.099962 7.997261 
1 1 1    9   14    3 o  438.767   2.3385  1929.74   20.013  1908.27   31.976  1943.57   25.661  436.738   3.6608  440.796   2.9107 -4.058014 4.676925 
1 1 1    9   14    4 o  412.873   2.5662  1696.99   19.107  1724.93   36.008  1686.04   22.543  415.187   4.3363  410.560   2.7454 4.626740 5.132364 
1 1 1    9   14    5 o  364.634   3.1460  1340.04   16.915  1316.46   41.804  1344.65   18.496  362.616   5.7643  366.653   2.5223 -4.037354 6.291966 
1 1 1    9   14    6 o  130.135   1.6368  169.398   3.5763  169.363   7.4842  169.408   4.0712  130.119   2.8759  130.151   1.5640 -0.3176880E-01 3.273667 
1 1 1    9   14    7 o  219.450   1.9300   0.0000   0.0000  ?   ?   481.656   8.4708  ?   ?   219.450   1.9300      ?      ? 
1 1 1    9   14    8 o   98.184   2.1900   96.560   4.1927   95.914   6.7123   96.973   5.3690   97.910   3.4278   98.458   2.7265 -0.5486908 4.379925 
1 1 1    9   14    9 o  160.991   1.7306  261.869   5.2030  251.905   9.0912  266.722   6.3448  158.682   2.8646  163.301   1.9427 -4.618439 3.461214 
1 1 1    9   14   10 o  106.954   1.9327  116.060   3.7609  110.505   6.8672  118.441   4.4949  105.090   3.2673  108.817   2.0653 -3.727646 3.865363 
1 1 1    9   14   11 o   86.017   2.2193   77.659   2.8872   68.556   6.7221   79.719   3.1971   82.757   4.0613   89.277   1.7905 -6.519402 4.438504 
1 1 1    9   14   12 o  281.256   1.7489  794.746   9.3763  780.061   15.803  802.726   11.648  279.225   2.8297  283.286   2.0559 -4.061310 3.497739 
1 1 1    9   14   13 o  162.950   1.7423  262.196   4.6483  271.638   10.163  259.698   5.2271  164.763   3.0841  161.138   1.6219 3.625153 3.484571 
1 1 1    9   14   14 o  148.921   2.1775  223.888   5.1214  218.717   11.580  225.146   5.7103  147.812   3.9171  150.030   1.9030 -2.217300 4.354907 
1 1 1    9   14   15 o  139.957   1.7882  197.907   4.5320  191.401   8.3762  200.599   5.3888  138.301   3.0283  141.614   1.9026 -3.313171 3.576375 
1 1 1    9   14   16 o  178.577   1.5189  318.246   5.3314  323.167   8.3808  314.901   6.9097  179.727   2.3315  177.426   1.9472 2.301315 3.037717 
1 1 1    9   14   17 o  135.876   1.3929  184.800   3.7807  182.302   5.4604  187.100   5.2399  134.992   2.0225  136.760   1.9157 -1.767685 2.785760 
1 1 1    9   14   18 o  208.095   1.5528  432.891   6.4252  429.901   8.6198  436.630   9.6385  207.293   2.0791  208.897   2.3070 -1.604782 3.105651 
1 1 1    9   14   19 o  128.876   1.8774  162.720   4.3884  158.142   5.1713  174.501   8.2949  125.725   2.0566  132.026   3.1414 -6.301392 3.754725 
1 1 1    9   14   20 f  122.798   1.7124  148.823   4.0986  142.138   5.1877  159.927   6.6858  119.188   2.1763  126.409   2.6445 -7.221527 3.424857 
1 1 1    9   14   21 o  146.411   1.3978  213.716   4.0747  222.193   6.1043  206.904   5.4724  149.017   2.0482  143.805   1.9027 5.212234 2.795605 
1 1 1    9   14   22 o   69.093   2.0070   47.900   2.7488   47.007   4.1541   48.595   3.6662   68.513   3.0316   69.673   2.6310 -1.159851 4.014057 
1 1 1    9   14   23 o  114.604   2.1635  131.201   4.8830  129.650   6.3544  133.439   7.6305  113.793   2.7921  115.415   3.3057 -1.621941 4.327054 
1 1 1    9   14   24 o   47.965   2.7159   23.225   2.5875   20.990   3.7563   25.243   3.5694   45.745   4.1057   50.185   3.5562 -4.440155 5.431736 
1 1 1    9   14   25 o  139.987   1.6642  196.072   4.6294  197.140   6.9613  195.224   6.1987  140.320   2.4805  139.654   2.2193 0.6664429 3.328406 
1 1 1    9   14   26 o   81.248   1.9496   66.091   3.1664   69.152   4.5204   63.143   4.4367   83.096   2.7200   79.400   2.7939 3.695602 3.899244 
1 1 1    9   14   27 o  119.270   1.7900  142.885   4.2497  137.369   6.2521  147.621   5.7939  117.114   2.6692  121.425   2.3858 -4.310188 3.580072 
1 1 1    9   14   28 o   26.207   5.2953   7.2765   2.9439   5.4466   4.6759   8.4780   3.7890   24.020   8.1522   28.394   6.7602 -4.373798 10.59054 
1 1 1    9   14   29 o   65.202   3.1585   44.194   3.6203   39.630   6.8699   45.949   4.2598   62.706   5.4778   67.698   3.1462 -4.991676 6.317060 
1 1 1    9   14   30 o   52.548   2.8771   27.619   3.0160   29.612   4.4633   25.945   4.0915   54.281   4.1113   50.815   4.0258 3.466030 5.754119 
1 1 1    9   14   31 o   89.149   2.2655   79.426   3.9754   77.980   5.1602   81.537   6.2353   88.180   2.9259   90.118   3.4595 -1.937576 4.530938 
1 1 1    9   14   32 o  144.636   1.6221  209.729   4.6776  207.349   6.8717  211.785   6.3852  143.860   2.3883  145.411   2.1956 -1.551941 3.244166 
1 1 1    9   14   33 o   45.528   3.4735   20.910   3.1576   20.961   4.6011   20.865   4.3413   45.569   5.0485   45.487   4.7720 0.8163452E-01 6.946922 
1 1 1    9   14   34 o  104.540   1.9860  109.420   4.0719  110.873   6.4408  108.453   5.2554  105.083   3.0646  103.997   2.5267 1.085823 3.971911 
1 1 1    9   14   35 o   97.660   1.9788   95.065   3.8457  102.264   5.8015   89.423   5.1362  100.925   2.8742   94.396   2.7206 6.529282 3.957571 
1 1 1    9   14   36 f   25.854   5.9400   6.7903   3.5380   7.7097   4.6704   5.5522   5.4197   27.096   8.0435   24.612   8.7427 2.484163 11.87994 
1 1 1    9   14   37 o  114.873   1.9407  132.090   4.4429  127.337   5.9941  137.886   6.6187  112.603   2.6616  117.143   2.8251 -4.539925 3.881370 
1 1 1    9   14   38 o   65.153   2.7452   42.818   3.5185   43.710   5.5205   42.208   4.5661   65.656   4.2041   64.649   3.5314 1.006706 5.490496 
1 1 1    9   14   39 o   69.285   2.4869   48.556   3.4186   48.474   5.1671   48.619   4.5591   69.184   3.7343   69.386   3.2854 -0.2020416 4.973826 
1 1 1    9   14   40 o   46.441   3.2902   21.959   3.0478   24.222   4.4846   20.017   4.1548   48.664   4.6077   44.219   4.6981 4.445477 6.580497 
1 1 1    9   14   41 o   37.263   4.9651   15.240   3.5615   15.511   4.9374   14.946   5.1423   37.708   6.7949   36.818   7.2413 0.8899612 9.930102 
1 1 1    9   14   42 o   24.372   5.5794   6.5234   3.1582   4.9002   4.8135   7.7504   4.1848   22.441   8.2124   26.303   7.5547 -3.862221 11.15873 
1 1 1    9   14   43 o   24.182   5.6917   6.2438   3.3295   8.2711   4.5952   4.0032   4.8308   27.055   7.9641   21.309   8.1335 5.745855 11.38335 
1 1 1    9   14   44 o   17.474   5.0623  -0.6489   3.2493  -5.9747   4.4779   5.2739   4.7222   12.477   6.0166   22.470   8.1428 -9.992501 10.12450 
1 1 1    9   14   45 f   17.750   5.2510  -0.5529   3.6168   5.0059   4.8974  -7.2221   5.3643   22.063   8.2487   13.436   6.5001 8.626863 10.50203 
1 1 1    9   14   46 o   19.810   5.7837   2.2710   4.0707   5.6517   5.0124  -4.2789   6.9768   22.606   8.3661   17.014   7.9883 5.591991 11.56742 
1 1 1    9   14   47 o   28.407   6.7118   8.8737   4.7198   3.4186   5.9029   18.543   7.8590   20.481   8.5763   36.333   10.327 -15.85256 13.42353 
1 1 1    9   14   48 o   17.551   5.8152  -4.9028   5.3493 -11.4061   7.5672   1.5930   7.5628   14.732   7.2561   20.369   9.0892 -5.636467 11.63033 
1 1 1    9   14   49 o   24.633   7.0696   7.1091   5.6268   2.9260   7.8121   11.619   8.1113   21.199   9.3685   28.067   10.590 -6.867601 14.13914 
1 1 1    9   15    0 o  475.025   3.4403  2257.35   32.665  2229.08   45.479  2287.47   46.946  471.957   4.8193  478.093   4.9109 0.000000 0.000000 
1 1 1    9   15    1 o  141.375   1.3618  199.825   3.8482  201.882   5.5502  197.921   5.3402  142.075   1.9533  140.675   1.8981 1.399872 2.723597 
1 1 1    9   15    2 o  195.195   1.4769  381.800   5.7493  392.284   7.9047  370.023   8.3776  198.047   1.9957  192.343   2.1778 5.704178 2.953860 
1 1 1    9   15    3 o  198.279   1.4670  393.566   5.7965  397.546   7.8916  388.903   8.5418  199.370   1.9791  197.189   2.1659 2.182022 2.933948 
1 1 1    9   15    4 o  198.749   1.7844  391.982   6.8592  407.241   11.338  383.171   8.6147  201.770   2.8095  195.729   2.2007 6.041626 3.568793 
1 1 1    9   15    5 o  337.914   2.3824  1140.16   15.662  1152.09   25.337  1132.78   19.924  339.323   3.7334  336.504   2.9605 2.819092 4.764758 
1 1 1    9   15    6 o  306.236   2.1135  932.519   11.940  952.831   21.668  923.663   14.308  308.592   3.5107  303.879   2.3542 4.712555 4.227030 
1 1 1    9   15    7 o  364.135   2.4024  1337.25   16.671  1291.50   27.993  1362.39   20.753  359.237   3.8962  369.033   2.8118 -9.795197 4.804859 
1 1 1    9   15    8 o  206.558   1.8727  427.091   7.5562  425.582   12.047  428.070   9.7018  206.248   2.9205  206.867   2.3449 -0.6193695 3.745429 
1 1 1    9   15    9 o  237.752   1.7768  559.843   7.1221  575.947   14.921  555.091   8.1050  239.921   3.1095  235.583   1.7202 4.337631 3.553642 
1 1 1    9   15   10 o  104.349   1.8402  107.381   2.9874  111.413   6.9933  106.481   3.3040  105.517   3.3138  103.181   1.6011 2.335075 3.680335 
1 1 1    9   15   11 o  143.960   2.0627  201.961   3.9859  214.716   11.249  200.130   4.2625  146.462   3.8404  141.457   1.5066 5.005569 4.125332 
1 1 1    9   15   12 o  289.169   2.4960  828.765   10.170  848.367   26.842  825.480   10.989  291.061   4.6111  287.277   1.9126 3.784424 4.991992 
1 1 1    9   15   13 o   83.169   2.1015   65.282   2.6364   75.325   6.5831   63.364   2.8772   86.747   3.7944   79.592   1.8075 7.154388 4.202931 
1 1 1    9   15   14 o  237.482   1.8398  567.243   7.6037  558.207   15.036  570.348   8.8137  236.174   3.1833  238.789   1.8455 -2.614822 3.679588 
1 1 1    9   15   15 o  160.534   1.8716  265.418   4.7303  245.682   10.592  270.335   5.2868  156.667   3.3803  164.401   1.6079 -7.733978 3.743278 
1 1 1    9   15   16 o  115.282   1.6905  131.976   3.5322  135.331   6.6149  130.637   4.1776  116.286   2.8442  114.278   1.8278 2.008003 3.380902 
1 1 1    9   15   17 o  221.798   1.7374  490.891   7.6344  502.019   11.683  482.598   10.086  223.977   2.6081  219.619   2.2962 4.357300 3.474828 
1 1 1    9   15   18 o  210.891   1.7371  445.647   7.2790  439.653   10.897  450.476   9.7809  209.601   2.5996  212.182   2.3049 -2.581116 3.474204 
1 1 1    9   15   19 o  212.886   1.4587  453.535   6.2090  447.346   8.8407  459.558   8.7223  211.451   2.0905  214.321   2.0349 -2.869614 2.917322 
1 1 1    9   15   20 o  108.695   1.4569  118.398   3.1552  115.948   4.6420  120.501   4.3016  107.645   2.1562  109.744   1.9598 -2.099037 2.913735 
1 1 1    9   15   21 o  236.020   1.7999  558.156   8.4794  567.292   11.686  548.000   12.322  238.069   2.4544  233.970   2.6333 4.099289 3.599790 
1 1 1    9   15   22 o  109.619   1.4909  119.924   3.2473  123.004   4.9061  117.522   4.3321  110.864   2.2127  108.373   1.9987 2.490532 2.981726 
1 1 1    9   15   23 o  223.427   1.5232  499.548   6.8018  500.799   9.8063  498.389   9.4425  223.693   2.1919  223.161   2.1156 0.5326233 3.046367 
1 1 1    9   15   24 o  164.099   1.5248  269.393   5.0004  266.321   6.9149  272.761   7.2394  163.122   2.1196  165.077   2.1927 -1.955139 3.049691 
1 1 1    9   15   25 o  100.869   1.7538  101.441   3.4593  103.893   5.5350   99.869   4.4314  101.852   2.7172   99.885   2.2183 1.967018 3.507681 
1 1 1    9   15   26 o  165.553   1.5644  274.386   5.1745  275.032   7.1610  273.681   7.4854  165.761   2.1600  165.346   2.2636 0.4155731 3.128805 
1 1 1    9   15   27 o   14.901   4.6834  -1.4617   2.7885  -1.4301   4.2143  -1.4863   3.7192   15.467   6.8523   14.335   6.3860 1.132015 9.366752 
1 1 1    9   15   28 o   84.572   1.9091   72.269   3.2014   64.772   4.6747   78.891   4.3934   80.394   2.9074   88.751   2.4751 -8.357002 3.818270 
1 1 1    9   15   29 o   81.742   2.2349   67.160   3.6272   65.612   5.4334   68.404   4.8718   80.876   3.3591   82.608   2.9488 -1.732224 4.469769 
1 1 1    9   15   30 o   89.157   1.9821   79.446   3.5252   82.879   5.2143   76.556   4.7842   90.920   2.8675   87.393   2.7372 3.527115 3.964171 
1 1 1    9   15   31 o   67.243   2.4472   45.520   3.2752   44.111   4.8333   46.716   4.4536   66.263   3.6471   68.223   3.2640 -1.960129 4.894398 
1 1 1    9   15   32 o   28.312   5.7586   8.4704   3.4060   9.1591   4.3307   7.3534   5.5148   29.437   7.3665   27.188   8.8534 2.249336 11.51726 
1 1 1    9   15   33 o   47.909   3.3040   23.155   3.1588   23.396   4.6338   22.945   4.3175   48.128   4.8140   47.690   4.5267 0.4381523 6.608026 
1 1 1    9   15   34 o   49.386   3.2963   25.328   3.1618   20.250   4.7345   29.416   4.2480   44.721   5.2934   54.051   3.9296 -9.329216 6.592554 
1 1 1    9   15   35 o   39.066   4.1958   15.472   3.2716   14.263   4.4844   16.847   4.7836   37.434   5.9897   40.697   5.8771 -3.263252 8.391506 
1 1 1    9   15   36 o   73.470   2.3396   54.664   3.4114   47.643   4.8776   61.387   4.7729   68.788   3.5454   78.151   3.0537 -9.362671 4.679145 
1 1 1    9   15   37 o   23.716   5.6057   5.3009   3.2257   3.0649   4.4398   7.8009   4.6946   20.319   7.7852   27.114   8.0675 -6.795279 11.21135 
1 1 1    9   15   38 o   22.678   4.9207   4.3038   3.0539  -2.1511   4.4990   9.8192   4.1587   15.227   6.8929   30.128   7.0244 -14.90159 9.841468 
1 1 1    9   15   39 o   57.914   3.5468   32.510   3.8068   39.407   7.0855   29.711   4.5136   61.782   5.7343   54.045   4.1758 7.736427 7.093587 
1 1 1    9   15   40 o   66.167   2.4968   44.339   3.2899   45.137   4.9027   43.686   4.4373   66.668   3.6769   65.666   3.3787 1.002586 4.993542 
1 1 1    9   15   41 o   92.685   2.1709   86.423   3.9525   90.154   6.2593   83.948   5.0973   94.237   3.3211   91.134   2.7966 3.103035 4.341730 
1 1 1    9   15   42 o   47.509   3.9609   23.444   3.7391   20.325   5.0043   27.385   5.6258   43.936   5.6949   51.082   5.5066 -7.146011 7.921835 
1 1 1    9   15   43 o   24.348   5.7879   6.4813   3.3432   5.7058   4.7021   7.2742   4.7543   23.242   8.1547   25.453   8.2158 -2.210693 11.57575 
1 1 1    9   15   44 o   34.481   5.3875   14.127   3.7219   17.853   5.0586   9.7283   5.4957   40.534   6.2400   28.428   8.7843 12.10569 10.77500 
1 1 1    9   15   45 f   41.505   4.9997   19.529   3.8766   11.059   5.2276   29.878   5.7784   30.225   8.3683   52.785   5.4735 -22.55990 9.999415 
1 1 1    9   15   46 o   47.565   5.5143   25.400   4.9495   17.643   6.3165   37.739   7.9668   37.613   8.5829   57.518   6.9255 -19.90491 11.02857 
1 1 1    9   15   47 o   43.598   5.9849   21.400   5.0295   12.133   6.2316   38.717   8.5188   30.004   9.3706   57.191   7.4476 -27.18712 11.96978 
1 1 1    9   15   48 o   21.570   9.4572   0.0000   0.0000  ?   ?    3.3324   7.7993  ?   ?    21.570   9.4572      ?      ? 
1 1 1    9   15   49 o   22.233   9.6780   0.0000   0.0000  ?   ?    4.9260   8.0474  ?   ?    22.233   9.6780      ?      ? 
1 1 1    9   16    0 o  188.532   2.2829  352.663   8.1553  346.071   10.001  365.743   14.088  185.956   2.6904  191.108   3.6889 0.000000 0.000000 
1 1 1    9   16    1 o  237.235   1.8824  563.833   8.7610  567.388   11.355  558.604   13.772  238.168   2.3837  236.302   2.9141 1.865952 3.764877 
1 1 1    9   16    2 o   91.579   1.7243   83.960   3.1553   81.749   4.5207   86.061   4.4061   90.402   2.5004   92.757   2.3751 -2.354980 3.448606 
1 1 1    9   16    3 o  419.644   2.3559  1758.51   19.545  1784.39   30.111  1739.67   25.692  422.290   3.5652  416.998   3.0806 5.291992 4.711766 
1 1 1    9   16    4 o  165.636   1.6501  277.138   5.2116  265.279   8.7191  283.729   6.5006  162.844   2.6771  168.427   1.9298 -5.582291 3.300173 
1 1 1    9   16    5 o  431.364   2.7556  1855.31   22.277  1882.08   39.187  1842.53   27.078  433.594   4.5189  429.133   3.1550 4.460693 5.511290 
1 1 1    9   16    6 o  155.655   1.3093  240.529   3.8363  247.629   6.7149  237.089   4.6743  157.342   2.1339  153.967   1.5179 3.374924 2.618680 
1 1 1    9   16    7 o  209.471   1.7980  441.761   7.2100  429.111   12.006  448.897   9.0171  207.099   2.8985  211.844   2.1283 -4.744827 3.595968 
1 1 1    9   16    8 o  303.152   2.0081  917.615   10.411  923.047   21.246  915.898   11.943  303.703   3.4979  302.602   1.9734 1.100769 4.016178 
1 1 1    9   16    9 o  118.197   2.1195  135.305   3.2937  145.812   9.5554  133.888   3.5088  120.693   3.9586  115.701   1.5163 4.991249 4.239048 
1 1 1    9   16   10 o  101.783   2.3131  105.867   2.9582  100.869   8.7693  106.509   3.1423  100.371   4.3685  103.195   1.5225 -2.824486 4.626170 
1 1 1    9   16   11 o  105.904   1.8963  112.640   3.4161  111.398   6.9963  113.029   3.9145  105.506   3.3156  106.303   1.8412 -0.7969742 3.792517 
1 1 1    9   16   12 o   59.166   2.9050   37.604   2.2919   31.702   6.1405   38.560   2.4704   56.245   5.4587   62.088   1.9895 -5.842602 5.809979 
1 1 1    9   16   13 o  130.241   1.6970  171.845   3.5401  166.132   7.8361  173.310   3.9681  128.846   3.0409  131.636   1.5072 -2.789169 3.393904 
1 1 1    9   16   14 o  165.234   1.5161  271.086   4.4204  277.475   8.6420  268.823   5.1442  166.527   2.5948  163.941   1.5689 2.586670 3.032232 
1 1 1    9   16   15 o  150.819   1.9078  228.339   4.4431  226.505   10.385  228.749   4.9157  150.413   3.4522  151.225   1.6253 -0.8122406 3.815682 
1 1 1    9   16   16 o   53.014   2.6874   28.767   2.1292   27.222   5.1242   29.090   2.3409   52.107   4.9170   53.921   2.1706 -1.814026 5.374791 
1 1 1    9   16   17 o  231.936   1.4980  538.212   6.9453  538.199   9.9827  538.224   9.6691  231.932   2.1521  231.941   2.0844 -0.9094238E-02 2.996017 
1 1 1    9   16   18 o  159.436   1.5997  253.947   4.8353  255.607   8.2962  253.092   5.9504  159.814   2.5956  159.057   1.8705 0.7580566 3.199349 
1 1 1    9   16   19 o  121.047   1.6479  148.921   3.7072  140.335   6.4996  153.060   4.5134  118.404   2.7447  123.690   1.8245 -5.286598 3.295765 
1 1 1    9   16   20 o  205.483   1.4343  421.159   5.8701  436.509   8.7722  408.712   7.8995  208.858   2.1000  202.108   1.9543 6.750488 2.868680 
1 1 1    9   16   21 o  174.922   1.4014  305.764   4.8911  311.799   7.1966  300.582   6.6678  176.521   2.0385  173.323   1.9235 3.198120 2.802710 
1 1 1    9   16   22 o  125.801   1.6908  158.564   4.1382  159.082   5.2773  157.738   6.6684  126.082   2.0928  125.520   2.6563 0.5614090 3.381676 
1 1 1    9   16   23 o   36.949   3.5558   14.176   2.4929   10.681   3.5613   17.534   3.4908   32.094   5.7570   41.804   4.1752 -9.709732 7.111614 
1 1 1    9   16   24 o  101.507   1.5850  102.800   3.1923  105.763   4.8596  100.552   4.2338  102.783   2.3640  100.230   2.1121 2.552826 3.170070 
1 1 1    9   16   25 o  155.445   1.5503  240.899   4.8071  229.109   6.5172  254.968   7.1192  151.293   2.1538  159.597   2.2304 -8.304428 3.100556 
1 1 1    9   16   26 o  137.792   2.0036  192.921   5.3860  204.189   7.0130  176.719   8.4098  142.798   2.4556  132.786   3.1666 10.01173 4.007169 
1 1 1    9   16   27 o   15.881   4.7657  -0.5717   2.7941  -3.7256   4.1912   1.9514   3.7487   13.673   6.3545   18.090   7.1040 -4.416497 9.531350 
1 1 1    9   16   28 o   98.968   1.8226   97.879   3.5383   99.341   5.5966   96.905   4.5667   99.566   2.8105   98.370   2.3212 1.195808 3.645123 
1 1 1    9   16   29 o   45.897   3.1469   21.993   2.7800   16.797   4.1887   26.084   3.7167   40.823   5.1302   50.972   3.6458 -10.14827 6.293751 
1 1 1    9   16   30 o   41.667   3.5718   17.246   2.9411   19.194   4.6069   15.906   3.8211   43.607   5.2824   39.727   4.8091 3.879501 7.143625 
1 1 1    9   16   31 o   57.960   2.9134   33.815   3.3711   31.382   4.7568   36.271   4.7782   55.853   4.2583   60.068   3.9773 -4.215397 5.826849 
1 1 1    9   16   32 o   87.178   2.0573   76.204   3.5737   76.658   5.2933   75.824   4.8444   87.405   3.0280   86.951   2.7857 0.4540482 4.114505 
1 1 1    9   16   33 o   48.976   3.9837   24.151   3.8875   21.622   5.2717   27.166   5.7556   46.175   5.7083   51.776   5.5582 -5.600452 7.967381 
1 1 1    9   16   34 o   62.009   2.8283   38.689   3.5048   36.849   4.8558   40.690   5.0640   60.470   4.0150   63.547   3.9844 -3.077297 5.656501 
1 1 1    9   16   35 o   22.505   5.1726   3.2083   3.2321  -2.4853   4.4380   9.6388   4.7165   14.988   6.8076   30.022   7.7897 -15.03438 10.34518 
1 1 1    9   16   36 o   19.565   5.2063   2.1539   2.9843   5.4753   4.3067  -0.9142   4.1392   23.500   7.8237   15.630   6.8710 7.870337 10.41250 
1 1 1    9   16   37 o   52.215   3.4086   27.540   3.5462   30.506   5.2910   25.121   4.7783   54.746   4.8323   49.684   4.8087 5.061954 6.817239 
1 1 1    9   16   38 o   19.342   5.3191   2.3494   2.9973   4.2021   4.4689   0.8345   4.0410   21.670   7.9147   17.014   7.1085 4.655497 10.63827 
1 1 1    9   16   39 o   52.978   3.1068   28.662   3.2567   28.481   4.9701   28.798   4.3113   52.752   4.7108   53.204   4.0517 -0.4516754 6.213531 
1 1 1    9   16   40 o   20.881   5.5975   3.7685   3.2157   1.9574   5.4015   4.7628   4.0022   20.014   8.2809   21.747   7.5334 -1.732386 11.19490 
1 1 1    9   16   41 o   80.096   2.3348   65.557   3.6705   62.998   5.7073   67.361   4.7932   78.625   3.6294   81.566   2.9382 -2.940956 4.669674 
1 1 1    9   16   42 o   28.336   5.3289   8.8023   3.0413   10.763   4.7890   7.4772   3.9372   30.803   7.7695   25.868   7.2953 4.935001 10.65771 
1 1 1    9   16   43 o   22.138   5.9028   4.7681   3.5607   5.2494   4.7002   4.1196   5.4550   22.507   8.1270   21.768   8.5630 0.7388706 11.80561 
1 1 1    9   16   44 o   32.345   5.5253   12.568   3.5575   14.433   4.7581   10.204   5.3571   35.627   6.9247   29.063   8.6119 6.563574 11.05069 
1 1 1    9   16   45 f   44.721   4.7448   22.369   4.2331   21.031   6.0424   23.659   5.9322   43.204   6.9929   46.238   6.4149 -3.034218 9.489559 
1 1 1    9   16   46 o   23.611   6.6930   5.7991   4.6440   4.3189   5.7974   8.4495   7.7579   21.307   8.6612   25.916   10.206 -4.608849 13.38592 
1 1 1    9   16   47 o   29.079   6.9955   10.923   4.7403   8.2679   5.9146   15.692   7.9261   25.349   9.1202   32.809   10.610 -7.459574 13.99099 
1 1 1    9   16   48 o   30.759   10.630   0.0000   0.0000  ?   ?    14.121   7.9647  ?   ?    30.759   10.630      ?      ? 
1 1 1    9   16   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   17    0 o  274.330   2.2869  753.125   12.543  756.986   17.698  749.230   17.779  275.037   3.2185  273.622   3.2498 0.000000 0.000000 
1 1 1    9   17    1 o  198.486   1.5561  391.185   5.9996  406.006   9.8069  382.322   7.5844  201.462   2.4339  195.510   1.9397 5.952484 3.112285 
1 1 1    9   17    2 o  368.535   1.9748  1358.39   14.553  1340.25   20.334  1377.45   20.837  366.014   2.7778  371.056   2.8077 -5.042480 3.949641 
1 1 1    9   17    3 o   89.235   1.6278   79.698   2.9024   78.506   4.1794   80.809   4.0337   88.589   2.3589   89.881   2.2439 -1.291763 3.255697 
1 1 1    9   17    4 o  392.626   2.4764  1543.01   17.640  1541.87   32.771  1543.48   20.932  392.463   4.1750  392.788   2.6645 -0.3249512 4.952825 
1 1 1    9   17    5 o  230.237   1.7449  533.248   7.4053  522.624   13.318  538.003   8.9096  228.551   2.9136  231.923   1.9208 -3.372299 3.489779 
1 1 1    9   17    6 o   57.108   2.2428   32.194   2.4929   34.496   4.0801   30.823   3.1491   58.711   3.4747   55.505   2.8368 3.205795 4.485649 
1 1 1    9   17    7 o  267.947   2.3830  724.007   9.8284  709.823   22.998  727.177   10.871  266.266   4.3186  269.627   2.0160 -3.360962 4.765969 
1 1 1    9   17    8 o  170.727   1.9645  290.092   4.7061  293.782   12.452  289.478   5.0831  171.326   3.6339  170.128   1.4939 1.198425 3.929031 
1 1 1    9   17    9 o  209.372   1.6997  436.695   5.9017  441.835   12.603  435.251   6.6793  210.135   2.9988  208.609   1.6009 1.526367 3.399399 
1 1 1    9   17   10 o  220.900   1.7474  490.563   6.7111  483.345   13.295  493.031   7.7742  219.781   3.0247  222.019   1.7508 -2.238327 3.494827 
1 1 1    9   17   11 o  181.114   1.6849  328.404   5.0969  327.712   10.739  328.605   5.7906  180.970   2.9672  181.258   1.5973 -0.2881165 3.369819 
1 1 1    9   17   12 o  194.338   1.6697  377.167   5.5062  379.117   11.363  376.569   6.2945  194.643   2.9189  194.033   1.6220 0.6093750 3.339315 
1 1 1    9   17   13 o  132.133   1.7058  177.731   3.5729  169.700   7.9927  179.737   3.9941  130.213   3.0691  134.052   1.4898 -3.839005 3.411526 
1 1 1    9   17   14 o   94.890   1.9923   89.428   2.9232   91.196   6.8676   89.036   3.2304   95.434   3.5981   94.345   1.7120 1.089066 3.984621 
1 1 1    9   17   15 o   44.003   4.3750   19.412   2.0266   20.179   7.1451   19.345   2.1134   44.038   8.4135   43.969   2.4033 0.6873703E-01 8.750000 
1 1 1    9   17   16 o   58.453   2.3948   33.298   2.0797   35.589   5.1981   32.861   2.2692   59.594   4.3613   57.312   1.9797 2.281410 4.789563 
1 1 1    9   17   17 o  185.698   1.5611  344.325   5.4263  347.041   9.5522  343.031   6.5935  186.219   2.5648  185.177   1.7803 1.042236 3.122132 
1 1 1    9   17   18 o  183.650   1.6371  337.263   5.9499  335.799   7.8564  339.232   9.1113  183.192   2.1443  184.107   2.4745 -0.9153748 3.274294 
1 1 1    9   17   19 o  109.446   1.3950  120.429   3.0384  111.783   4.4154  128.207   4.1875  105.693   2.0888  113.199   1.8496 -7.506836 2.789988 
1 1 1    9   17   20 o   71.922   2.2435   52.308   2.8887   50.689   5.4423   52.943   3.4084   71.114   3.8265   72.730   2.3432 -1.616211 4.486903 
1 1 1    9   17   21 o   60.153   2.4982   33.290   2.7162   43.322   5.3616   29.826   3.1504   65.730   4.0785   54.576   2.8862 11.15375 4.996467 
1 1 1    9   17   22 o  107.869   1.5068  116.438   3.2489  116.916   4.6784  115.994   4.5152  108.081   2.1643  107.657   2.0971 0.4240799 3.013626 
1 1 1    9   17   23 o  173.872   1.4256  302.549   4.9503  302.827   7.2001  302.300   6.8172  173.944   2.0697  173.800   1.9612 0.1439819 2.851285 
1 1 1    9   17   24 o  130.731   1.8029  170.844   4.6733  168.992   6.1983  173.282   7.1139  129.923   2.3854  131.540   2.7041 -1.617096 3.605848 
1 1 1    9   17   25 o  160.405   1.6106  257.516   5.1351  258.209   7.7069  256.961   6.8865  160.589   2.3996  160.221   2.1491 0.3689117 3.221236 
1 1 1    9   17   26 o   25.394   4.2733   6.9723   2.3992   2.0936   3.6270   10.768   3.1991   18.069   7.0104   32.719   4.8888 -14.64997 8.546686 
1 1 1    9   17   27 f   78.116   1.9568   60.995   3.0486   63.029   4.5122   59.286   4.1351   79.307   2.8448   76.925   2.6877 2.381943 3.913622 
1 1 1    9   17   28 f   52.733   2.7877   27.819   2.9268   29.063   4.3881   26.821   3.9282   53.783   4.0795   51.683   3.8003 2.099438 5.575312 
1 1 1    9   17   29 o   49.276   3.1030   24.803   2.9670   22.776   4.7027   26.143   3.8242   47.537   4.9464   51.015   3.7481 -3.477631 6.206025 
1 1 1    9   17   30 o   29.160   4.7745   8.8953   2.7191   9.8322   4.1018   8.1608   3.6317   30.514   6.8846   27.806   6.6171 2.707289 9.548996 
1 1 1    9   17   31 o   77.298   2.5247   61.754   3.6012   55.285   6.3010   64.892   4.3885   74.138   4.2495   80.459   2.7272 -6.320702 5.049374 
1 1 1    9   17   32 o  125.507   1.6659  157.863   4.1584  158.275   6.2209  157.530   5.5911  125.639   2.4757  125.375   2.2298 0.2646561 3.331798 
1 1 1    9   17   33 o   61.079   2.7268   37.081   3.3060   41.489   5.0697   33.820   4.3607   64.188   3.9491   57.971   3.7611 6.216793 5.453601 
1 1 1    9   17   34 o  128.042   1.9836  163.993   4.9750  161.692   6.3970  167.514   7.9140  126.958   2.5193  129.126   3.0644 -2.167969 3.967101 
1 1 1    9   17   35 o   34.165   4.9956   12.396   3.2948   12.210   4.5212   12.606   4.8116   33.926   6.9031   34.404   7.2228 -0.4779930 9.991099 
1 1 1    9   17   36 o   20.897   5.4798   3.2055   3.0750   5.5480   4.7757   1.5467   4.0189   23.925   8.2349   17.870   7.2316 6.054821 10.95950 
1 1 1    9   17   37 o   23.429   5.5576   5.5281   3.0856   6.1943   4.2797   4.8070   4.4528   24.374   7.7878   22.484   7.9308 1.890085 11.11518 
1 1 1    9   17   38 o   82.601   2.1826   69.789   3.5546   58.627   5.1576   79.889   4.9057   76.147   3.3866   89.055   2.7543 -12.90738 4.365224 
1 1 1    9   17   39 o   63.551   2.6573   41.331   3.3356   38.789   5.0379   43.315   4.4509   61.709   4.0820   65.393   3.4032 -3.683327 5.314558 
1 1 1    9   17   40 o   37.488   4.4289   15.761   3.0904   10.899   4.6116   19.725   4.1636   31.247   7.4698   43.730   4.7606 -12.48299 8.857843 
1 1 1    9   17   41 o   26.121   5.9831   7.6637   3.4298   6.5133   6.4104   8.1250   4.0597   25.365   9.4465   26.876   7.3454 -1.510809 11.96623 
1 1 1    9   17   42 o   19.306   5.5212   2.3619   3.3498   3.5398   4.4449   0.8136   5.0963   20.298   7.7861   18.314   7.8301 1.984110 11.04239 
1 1 1    9   17   43 o   19.455   6.2315  -0.8664   4.2826  -1.5449   4.8319   1.6190   9.2482   15.767   7.1401   23.143   10.215 -7.376411 12.46292 
1 1 1    9   17   44 o   37.369   5.6097   16.160   4.1572   20.954   6.1234   12.061   5.6621   43.301   7.0707   31.436   8.7110 11.86515 11.21944 
1 1 1    9   17   45 o   36.414   6.4879   16.320   4.6243   14.080   5.8515   20.047   7.5466   33.544   8.6638   39.285   9.6597 -5.741009 12.97577 
1 1 1    9   17   46 o   20.417   6.6074   0.0450   5.9627  -0.8409   9.6387   0.5941   7.5892   20.909   9.6861   19.924   8.9895 0.9840679 13.21481 
1 1 1    9   17   47 o   34.896   6.9116   18.533   6.1565   5.2807   9.8046   27.160   7.9105   23.919   10.542   45.874   8.9409 -21.95548 13.82329 
1 1 1    9   17   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   18    0 o   50.434   3.9807   27.800   3.5038   37.438   4.8497   17.276   5.0679   60.774   4.0259   40.093   6.8684 0.000000 0.000000 
1 1 1    9   18    1 o  290.073   1.6680  841.367   9.6741  856.044   13.885  827.519   13.487  292.530   2.3732  287.617   2.3445 4.913940 3.335994 
1 1 1    9   18    2 o  412.779   2.1651  1704.69   17.872  1716.48   25.493  1693.30   25.063  414.181   3.0775  411.376   3.0462 2.804352 4.330202 
1 1 1    9   18    3 f  275.579   1.9825  759.520   10.297  760.704   17.857  758.931   12.604  275.716   3.2383  275.441   2.2880 0.2753601 3.965043 
1 1 1    9   18    4 o  118.849   1.4443  141.931   3.4092  135.092   5.0585  147.622   4.6147  116.211   2.1764  121.486   1.8993 -5.274323 2.888603 
1 1 1    9   18    5 o  192.962   1.9400  372.572   6.1428  372.448   13.271  372.606   6.9298  192.914   3.4397  193.010   1.7952 -0.9550476E-01 3.879995 
1 1 1    9   18    6 o  244.330   1.8271  597.539   8.7583  595.673   13.788  598.800   11.340  243.999   2.8254  244.660   2.3175 -0.6610260 3.654288 
1 1 1    9   18    7 o  141.040   1.6267  198.557   3.8684  199.804   8.0589  198.184   4.4097  141.313   2.8514  140.766   1.5663 0.5466003 3.253305 
1 1 1    9   18    8 o   82.029   2.1002   66.517   2.5512   68.541   6.3470   66.128   2.7862   82.747   3.8352   81.310   1.7133 1.436279 4.200480 
1 1 1    9   18    9 o  214.681   1.7397  469.974   6.5218  442.792   12.686  479.738   7.6035  210.356   3.0154  219.005   1.7359 -8.648880 3.479351 
1 1 1    9   18   10 o  328.212   2.1569  1085.42   12.689  1061.28   23.918  1094.87   14.970  325.602   3.6730  330.822   2.2625 -5.220703 4.313897 
1 1 1    9   18   11 o  124.370   1.9267  156.015   4.5964  150.333   7.6026  159.288   5.7705  122.560   3.1016  126.181   2.2866 -3.621185 3.853338 
1 1 1    9   18   12 o  197.179   1.9393  389.852   7.5568  383.937   11.570  394.251   9.9793  195.861   2.9537  198.497   2.5137 -2.636292 3.878539 
1 1 1    9   18   13 o  117.250   1.9984  138.853   4.4754  133.250   7.4647  141.997   5.5918  115.371   3.2351  119.129   2.3470 -3.757423 3.996740 
1 1 1    9   18   14 o  202.610   1.9042  409.692   7.3234  414.442   12.548  407.238   9.0188  203.474   3.0835  201.747   2.2352 1.726868 3.808392 
1 1 1    9   18   15 o  107.495   2.7652  112.892   4.5938  120.289   10.913  111.299   5.0643  109.525   4.9820  105.464   2.4009 4.060364 5.530391 
1 1 1    9   18   16 o  172.894   1.9367  299.928   6.6155  294.323   10.130  304.096   8.7356  171.470   2.9539  174.319   2.5056 -2.848801 3.873477 
1 1 1    9   18   17 o   94.701   2.5650   89.617   4.7407   88.823   6.0607   90.869   7.6092   94.180   3.2176   95.222   3.9955 -1.042465 5.130016 
1 1 1    9   18   18 o  240.206   1.8840  577.625   9.0495  576.599   12.915  578.614   12.684  239.994   2.6907  240.418   2.6379 -0.4240265 3.768056 
1 1 1    9   18   19 f  101.894   1.3470  104.581   2.7256   95.922   3.9897  112.159   3.7322   97.908   2.0375  105.879   1.7625 -7.971710 2.693998 
1 1 1    9   18   20 o  105.837   1.4097  112.254   2.9795  107.440   4.2678  116.831   4.1617  103.618   2.0594  108.056   1.9257 -4.438286 2.819468 
1 1 1    9   18   21 o   96.177   1.4975   92.964   2.8684   85.603   4.1305   99.821   3.9863   92.480   2.2332   99.874   1.9957 -7.394600 2.994970 
1 1 1    9   18   22 o  245.137   1.7622  602.799   8.4254  596.511   13.466  606.844   10.801  244.050   2.7588  246.224   2.1933 -2.173630 3.524451 
1 1 1    9   18   23 f   90.179   1.5790   80.905   2.8206   84.887   4.3411   77.996   3.7107   92.083   2.3572   88.276   2.1017 3.806549 3.158082 
1 1 1    9   18   24 o  217.224   1.8974  470.428   7.9562  480.713   13.161  464.505   9.9878  219.045   3.0042  215.402   2.3184 3.642090 3.794779 
1 1 1    9   18   25 o   59.577   3.1087   39.073   3.2943   45.110   4.0515   27.295   5.6591   67.091   3.0194   52.062   5.4349 15.02889 6.217331 
1 1 1    9   18   26 o   59.993   2.2921   36.049   2.7400   36.544   4.0659   35.637   3.7086   60.364   3.3678   59.623   3.1100 0.7404709 4.584123 
1 1 1    9   18   27 o  116.750   1.5559  136.437   3.6077  136.899   5.4360  136.073   4.8230  116.917   2.3247  116.582   2.0685 0.3352203 3.111762 
1 1 1    9   18   28 o   94.610   1.8318   89.591   3.4033   90.260   5.3551   89.137   4.4080   94.888   2.8218   94.332   2.3364 0.5556259 3.663534 
1 1 1    9   18   29 o   35.697   3.7763   12.836   2.6880   13.278   3.9839   12.466   3.6420   36.250   5.4950   35.145   5.1814 1.105492 7.552606 
1 1 1    9   18   30 o  226.733   1.6086  515.158   7.2833  510.618   10.570  519.262   10.050  225.770   2.3409  227.695   2.2068 -1.925232 3.217139 
1 1 1    9   18   31 o  189.291   1.6925  358.232   6.2583  363.290   10.019  354.997   8.0139  190.338   2.6319  188.243   2.1286 2.095078 3.384983 
1 1 1    9   18   32 o   93.421   2.2839   88.146   3.9081   86.467   7.1049   88.874   4.6797   92.694   3.8325   94.147   2.4853 -1.453690 4.567752 
1 1 1    9   18   33 o  127.902   1.8554  165.964   4.5912  156.614   7.3958  171.826   5.8562  124.881   2.9611  130.924   2.2365 -6.043327 3.710836 
1 1 1    9   18   34 o   26.668   5.0441   7.6201   2.8892   4.2882   4.2273   10.541   3.9579   21.767   7.7224   31.569   6.4911 -9.801659 10.08814 
1 1 1    9   18   35 o   87.651   2.8043   78.315   4.7289   80.517   5.9748   74.623   7.7372   89.434   3.3403   85.867   4.5053 3.567352 5.608532 
1 1 1    9   18   36 o   74.302   2.4540   54.964   3.6207   47.474   4.8246   64.620   5.4783   68.577   3.5177   80.028   3.4228 -11.45101 4.908092 
1 1 1    9   18   37 o   73.681   2.2670   54.754   3.3371   55.568   4.8483   54.020   4.6002   74.188   3.2676   73.174   3.1433 1.014412 4.534079 
1 1 1    9   18   38 o   78.475   2.2104   62.213   3.4660   62.321   5.0123   62.114   4.7979   78.523   3.1916   78.427   3.0589 0.9603882E-01 4.420777 
1 1 1    9   18   39 o   57.349   2.8193   33.850   3.2030   30.828   4.7239   36.421   4.3577   54.863   4.3052   59.834   3.6415 -4.970963 5.638672 
1 1 1    9   18   40 o   82.689   2.2824   70.222   3.6858   65.087   5.7526   73.798   4.8006   79.948   3.5977   85.430   2.8097 -5.482269 4.564861 
1 1 1    9   18   41 o   54.570   3.0586   30.966   3.2700   28.936   5.0627   32.419   4.2833   52.842   4.7904   56.298   3.8042 -3.455727 6.117142 
1 1 1    9   18   42 o   54.358   3.4138   30.363   3.6810   26.805   4.8498   35.198   5.6535   50.683   4.7845   58.033   4.8709 -7.350780 6.827693 
1 1 1    9   18   43 o   24.372   5.9844   6.7657   3.6124   7.9335   4.8379   5.2942   5.4308   25.968   8.2783   22.777   8.6442 3.190950 11.96883 
1 1 1    9   18   44 o   21.929   6.6521   2.6171   4.5009   1.7914   5.1255   5.3987   9.4078   18.744   7.9267   25.115   10.685 -6.371147 13.30426 
1 1 1    9   18   45 o   23.408   7.0618   4.6791   6.0039  -0.1806   9.9666   7.4472   7.5219   21.710   9.9754   25.106   9.9983 -3.396849 14.12355 
1 1 1    9   18   46 o   20.334   6.4766  -0.0747   5.9291  -8.5697   9.7708   4.8766   7.4594   18.033   8.7322   22.636   9.5672 -4.603102 12.95312 
1 1 1    9   18   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   18   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   19    0 o  375.729   3.3688  1412.41   24.239  1417.20   40.631  1409.77   30.201  376.156   5.4034  375.302   4.0246 0.000000 0.000000 
1 1 1    9   19    1 o  268.803   2.0268  716.166   10.534  697.318   13.213  749.044   17.450  264.012   2.5023  273.593   3.1891 -9.581024 4.053639 
1 1 1    9   19    2 o  418.564   2.7648  1747.66   22.672  1783.75   36.050  1724.05   29.160  422.084   4.2705  415.043   3.5129 7.040802 5.529696 
1 1 1    9   19    3 o  284.957   2.0989  816.607   11.741  790.258   18.302  835.036   15.306  281.014   3.2564  288.901   2.6490 -7.887177 4.197747 
1 1 1    9   19    4 o  133.340   1.4150  177.850   3.7718  177.988   5.2543  177.703   5.4177  133.394   1.9695  133.286   2.0324 0.1077271 2.830068 
1 1 1    9   19    5 o  137.653   1.3864  190.277   3.8010  178.642   5.5224  200.750   5.2396  133.637   2.0662  141.669   1.8492 -8.032410 2.772881 
1 1 1    9   19    6 o   43.534   2.7001   18.776   2.3031   19.922   3.6910   18.044   2.9472   44.607   4.1373   42.460   3.4706 2.146580 5.400177 
1 1 1    9   19    7 o  170.626   1.6583  289.116   5.0480  295.979   9.6987  286.566   5.9118  171.989   2.8196  169.263   1.7463 2.725739 3.316582 
1 1 1    9   19    8 o  255.390   1.8673  648.262   8.2646  661.305   16.595  643.961   9.5306  257.052   3.2280  253.728   1.8781 3.323563 3.734603 
1 1 1    9   19    9 o  133.510   1.5934  174.798   3.2608  183.860   7.8070  172.883   3.5888  135.547   2.8798  131.474   1.3648 4.072281 3.186890 
1 1 1    9   19   10 o   73.597   2.7433   56.044   3.8886   46.041   6.0440   63.110   5.0796   67.790   4.4579   79.404   3.1986 -11.61404 5.486670 
1 1 1    9   19   11 o  113.552   1.9761  131.436   4.3390  118.915   6.9108  139.584   5.5747  108.992   3.1703  118.112   2.3599 -9.119652 3.952241 
1 1 1    9   19   12 f  258.198   2.0190  668.828   9.9736  661.788   16.709  672.724   12.431  257.107   3.2494  259.289   2.3971 -2.182373 4.037946 
1 1 1    9   19   13 o  144.288   1.8709  207.719   5.1404  210.415   8.7519  206.300   6.3513  144.984   3.0182  143.593   2.2116 1.391449 3.741750 
1 1 1    9   19   14 o  218.538   2.5092  480.372   8.7797  474.760   19.549  481.790   9.8265  217.642   4.4911  219.435   2.2390 -1.793106 5.018302 
1 1 1    9   19   15 o  162.931   1.8627  264.229   5.7456  270.208   9.9252  261.215   7.0463  164.288   3.0207  161.574   2.1805 2.713867 3.725444 
1 1 1    9   19   16 o  145.765   1.8814  211.775   5.2988  216.174   8.7438  209.223   6.6612  146.938   2.9754  144.592   2.3034 2.346069 3.762788 
1 1 1    9   19   17 o   58.194   2.9141   34.119   3.2898   33.257   5.3117   34.656   4.1902   57.576   4.6128   58.813   3.5623 -1.236774 5.828192 
1 1 1    9   19   18 o  201.610   1.8153  406.840   7.3192  402.537   10.283  411.259   10.420  200.530   2.5639  202.690   2.5705 -2.160187 3.630577 
1 1 1    9   19   19 o   55.971   3.3663   31.349   3.7559   30.354   5.0769   32.553   5.5823   54.999   4.6154   56.944   4.9016 -1.945332 6.732589 
1 1 1    9   19   20 o  112.301   1.9707  126.286   4.4250  126.621   6.3398  125.969   6.1790  112.444   2.8191  112.158   2.7546 0.2860107 3.941445 
1 1 1    9   19   21 o   72.290   2.1473   50.830   2.8489   48.670   3.3756   56.178   5.3110   69.723   2.4207   74.858   3.5474 -5.134727 4.294642 
1 1 1    9   19   22 o   81.169   1.5626   66.286   2.5167   62.900   3.7469   69.070   3.3972   79.265   2.3635   83.073   2.0447 -3.808563 3.125226 
1 1 1    9   19   23 o   52.021   3.6985   29.610   2.7674   23.829   6.6748   30.810   3.0411   48.578   6.8701   55.464   2.7415 -6.885311 7.396948 
1 1 1    9   19   24 o  111.296   1.5247  123.882   3.3866  125.759   4.9708  122.255   4.6263  112.078   2.2176  110.513   2.0931 1.565613 3.049386 
1 1 1    9   19   25 o   54.917   2.2942   30.367   2.4870   29.405   3.8058   31.084   3.2856   54.141   3.5147   55.692   2.9498 -1.550602 4.588479 
1 1 1    9   19   26 o  121.696   2.1854  150.807   4.6837  153.496   5.4819  143.536   9.0133  123.812   2.2138  119.580   3.7688 4.232666 4.370864 
1 1 1    9   19   27 o   28.864   4.4222   8.0034   2.5711   13.500   4.0882   4.4068   3.3070   36.571   5.5895   21.156   6.8544 15.41457 8.844496 
1 1 1    9   19   28 o  131.674   1.5278  173.434   4.0111  176.380   5.9299  170.950   5.4461  132.697   2.2344  130.652   2.0842 2.044601 3.055519 
1 1 1    9   19   29 o  134.658   1.5601  181.777   4.1913  179.297   6.1228  183.964   5.7497  133.784   2.2883  135.531   2.1212 -1.746841 3.120213 
1 1 1    9   19   30 o   80.685   2.0369   64.804   3.2645   69.298   4.9733   61.402   4.3272   83.115   2.9918   78.255   2.7648 4.860886 4.073731 
1 1 1    9   19   31 o   17.961   5.1669   1.3696   2.9166   1.1898   4.1782   1.5404   4.0732   17.857   7.3213   18.065   7.2928 -0.2076511 10.33371 
1 1 1    9   19   32 o   51.381   3.1298   26.796   3.1675   25.681   4.8675   27.615   4.1717   50.405   4.8283   52.358   3.9838 -1.952232 6.259668 
1 1 1    9   19   33 o   60.950   3.5245   35.192   3.6873   42.446   7.7864   33.095   4.1864   64.564   6.0301   57.336   3.6508 7.227268 7.049098 
1 1 1    9   19   34 o  121.134   1.9289  147.454   4.6575  145.929   6.8544  148.762   6.3481  120.531   2.8434  121.738   2.6073 -1.207596 3.857862 
1 1 1    9   19   35 o   49.346   3.0923   24.715   3.0408   24.040   4.4575   25.302   4.1588   48.684   4.5780   50.007   4.1582 -1.322548 6.184531 
1 1 1    9   19   36 o   88.877   2.6764   80.234   4.3946   80.665   5.2958   79.279   7.8751   89.474   2.9594   88.279   4.4603 1.195160 5.352831 
1 1 1    9   19   37 o   24.926   5.5380   6.5430   3.0838   5.7145   4.2589   7.4561   4.4710   23.562   7.7802   26.290   7.8834 -2.727757 11.07608 
1 1 1    9   19   38 o   37.038   4.3502   15.199   2.9797   8.9003   4.2457   21.312   4.1827   28.446   7.3954   45.631   4.5832 -17.18548 8.700426 
1 1 1    9   19   39 o   85.991   2.1505   74.976   3.6615   74.294   5.5703   75.496   4.8586   85.566   3.2550   86.415   2.8112 -0.8488693 4.300914 
1 1 1    9   19   40 f   27.084   5.4544   8.3105   3.0678   7.9708   4.8422   8.5384   3.9652   26.579   8.2520   27.589   7.1348 -1.009951 10.90877 
1 1 1    9   19   41 o   29.530   5.3948   10.144   3.3727   13.584   4.5855   6.0897   4.9780   35.067   6.7801   23.992   8.3931 11.07540 10.78955 
1 1 1    9   19   42 o   41.313   4.1197   17.105   3.2913   13.189   4.0969   24.232   5.5272   35.071   5.8409   47.554   5.8115 -12.48265 8.239468 
1 1 1    9   19   43 o   23.176   6.0883   5.7256   3.7583   5.8189   5.0898   5.6136   5.5732   23.168   8.4481   23.185   8.7692 -0.1758575E-01 12.17655 
1 1 1    9   19   44 o   33.804   7.6458   13.315   5.0494   22.211   10.847   10.854   5.7053   38.282   12.415   29.326   8.9278 8.955210 15.29165 
1 1 1    9   19   45 o   24.727   10.767   6.0544   9.9667   6.0544   9.9667  ?   ?    24.727   10.767  ?   ?       ?      ? 
1 1 1    9   19   46 o   31.386   11.752   15.685   9.9488   15.685   9.9488  ?   ?    31.386   11.752  ?   ?       ?      ? 
1 1 1    9   19   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   20    0 o  218.034   2.0500  475.613   8.9342  486.258   12.777  465.431   12.497  220.421   2.8995  215.647   2.8987 0.000000 0.000000 
1 1 1    9   20    1 o  123.532   1.3621  152.585   3.3646  155.264   4.8214  150.043   4.6975  124.588   1.9349  122.475   1.9177 2.112236 2.724289 
1 1 1    9   20    2 o  176.664   1.4913  310.855   5.1498  318.495   8.2508  305.980   6.5914  178.429   2.3121  174.900   1.8843 3.528992 2.982685 
1 1 1    9   20    3 f  172.473   1.5010  299.279   5.0642  289.130   7.9754  306.136   6.5554  170.003   2.3457  174.944   1.8736 -4.941467 3.002074 
1 1 1    9   20    4 o  138.903   1.4689  193.047   4.0060  192.785   6.2940  193.225   5.1939  138.819   2.2670  138.986   1.8685 -0.1674652 2.937763 
1 1 1    9   20    5 o  443.916   2.4967  1976.12   22.100  1922.17   32.284  2023.68   30.316  438.185   3.6838  449.647   3.3711 -11.46176 4.993464 
1 1 1    9   20    6 o  243.736   1.5604  593.726   7.4316  597.085   11.865  591.557   9.5334  244.292   2.4284  243.180   1.9602 1.112137 3.120795 
1 1 1    9   20    7 o  302.212   1.7530  915.263   10.310  907.570   16.588  920.106   13.160  301.155   2.7540  303.268   2.1698 -2.112366 3.506088 
1 1 1    9   20    8 o  179.566   1.6605  324.087   5.2139  319.567   10.241  325.669   6.0578  178.693   2.8655  180.438   1.6786 -1.745041 3.320990 
1 1 1    9   20    9 o  114.796   1.9415  130.543   4.2637  136.424   7.2397  127.419   5.2756  116.743   3.1007  112.849   2.3375 3.894585 3.883050 
1 1 1    9   20   10 o  181.590   1.8135  332.532   6.3574  320.000   10.355  340.113   8.0539  178.805   2.8956  184.375   2.1841 -5.569260 3.626972 
1 1 1    9   20   11 o  131.548   1.8686  171.519   4.6892  178.658   8.0050  167.790   5.7859  133.598   2.9959  129.498   2.2340 4.099258 3.737136 
1 1 1    9   20   12 o  112.451   2.0148  127.677   4.2931  123.053   7.2915  130.130   5.3113  110.862   3.2885  114.040   2.3287 -3.177643 4.029553 
1 1 1    9   20   13 o   40.350   4.1389   15.398   3.1492   19.206   5.6938   13.720   3.7799   43.717   6.5121   36.984   5.1103 6.733215 8.277808 
1 1 1    9   20   14 o   73.265   3.5218   52.253   3.9952   56.401   9.4940   51.361   4.4041   74.907   6.3372   71.623   3.0745 3.283852 7.043643 
1 1 1    9   20   15 o   93.189   2.1642   87.082   3.9058   86.465   6.3650   87.454   4.9467   92.908   3.4254   93.470   2.6461 -0.5618820 4.328465 
1 1 1    9   20   16 o  223.250   2.2613  499.352   10.075  501.743   13.822  496.642   14.717  223.832   3.0876  222.667   3.3047 1.164383 4.522620 
1 1 1    9   20   17 o  123.183   1.9739  152.332   4.6306  150.592   7.8338  153.267   5.7409  122.617   3.1944  123.748   2.3196 -1.131233 3.947777 
1 1 1    9   20   18 o   75.408   2.6809   56.259   4.0156   50.573   5.3171   63.808   6.1263   71.033   3.7427   79.783   3.8394 -8.750092 5.361766 
1 1 1    9   20   19 o  163.784   1.7892  268.470   5.8570  271.252   8.4533  265.902   8.1226  164.597   2.5679  162.972   2.4920 1.625519 3.578304 
1 1 1    9   20   20 o   83.071   2.3000   69.122   3.8095   69.565   5.6208   68.745   5.1808   83.311   3.3734   82.832   3.1273 0.4796371 4.599998 
1 1 1    9   20   21 o  118.175   2.2714  140.283   5.1955  138.584   8.4668  141.310   6.5801  117.568   3.6008  118.782   2.7698 -1.213760 4.542868 
1 1 1    9   20   22 o  120.376   2.0078  145.318   4.8267  141.183   6.9554  149.159   6.7035  118.715   2.9294  122.036   2.7465 -3.320511 4.015585 
1 1 1    9   20   23 o   49.208   3.3152   22.684   2.9588   20.671   3.4477   28.309   5.7638   45.390   3.7979   53.026   5.4349 -7.636002 6.630392 
1 1 1    9   20   24 o  125.647   1.4536  157.706   3.6483  151.438   5.0092  164.785   5.3240  122.996   2.0363  128.299   2.0748 -5.302895 2.907162 
1 1 1    9   20   25 o  206.604   1.5997  427.526   6.5860  428.587   8.9449  426.268   9.7329  206.896   2.1617  206.311   2.3588 0.5847473 3.199494 
1 1 1    9   20   26 o   62.563   2.1247   39.368   2.6436   37.950   3.9120   40.561   3.5865   61.512   3.1799   63.613   2.8190 -2.100784 4.249497 
1 1 1    9   20   27 o  112.533   1.9591  126.838   4.3324  126.328   5.6214  127.584   6.7992  112.280   2.5033  112.785   3.0142 -0.5044937 3.918180 
1 1 1    9   20   28 o   59.229   2.4198   35.524   2.8329   32.911   4.2516   37.611   3.7991   57.232   3.7144   61.226   3.1025 -3.993855 4.839652 
1 1 1    9   20   29 o   78.119   2.0091   60.723   3.1220   65.506   4.7236   57.014   4.1601   80.824   2.9222   75.415   2.7581 5.409096 4.018272 
1 1 1    9   20   30 o  139.212   1.5572  194.306   4.3269  192.660   6.3084  195.768   5.9460  138.646   2.2750  139.779   2.1269 -1.133438 3.114400 
1 1 1    9   20   31 o   88.835   1.9354   78.538   3.4141   84.362   5.2124   74.162   4.5182   91.685   2.8426   85.986   2.6273 5.698509 3.870788 
1 1 1    9   20   32 o  155.282   1.6953  243.016   5.1783  234.861   8.0163  248.855   6.7835  152.993   2.6198  157.572   2.1525 -4.578430 3.390676 
1 1 1    9   20   33 o   22.160   5.5729   3.9832   3.0772   6.4366   5.0093   2.4963   3.8998   25.419   8.4378   18.901   7.2824 6.518721 11.14585 
1 1 1    9   20   34 o   73.575   2.7760   56.107   3.7256   50.990   6.6759   58.422   4.4898   70.921   4.7066   76.229   2.9450 -5.308151 5.552020 
1 1 1    9   20   35 o   19.701   5.3083   2.9222   2.9738   0.5206   4.8586   4.3607   3.7604   18.164   7.7013   21.239   7.3076 -3.075443 10.61658 
1 1 1    9   20   36 o  137.556   1.8657  190.837   5.1188  183.372   7.4267  197.593   7.0650  134.950   2.7517  140.163   2.5203 -5.212540 3.731410 
1 1 1    9   20   37 o   32.964   5.0174   10.768   3.3573   5.4977   4.2975   19.020   5.3779   23.207   7.8154   42.720   6.2943 -19.51346 10.03489 
1 1 1    9   20   38 o   50.668   2.9909   26.458   3.0094   24.121   4.3860   28.538   4.1367   48.454   4.5259   52.882   3.9113 -4.428471 5.981796 
1 1 1    9   20   39 o   38.887   4.3010   15.849   3.2284   19.863   4.8835   12.733   4.3028   43.599   5.6004   34.174   6.5290 9.424870 8.601912 
1 1 1    9   20   40 o   35.822   4.8546   14.055   3.3944   11.690   4.7737   16.474   4.8276   32.205   7.5372   39.440   6.1202 -7.235001 9.709125 
1 1 1    9   20   41 o   19.705   5.5588   2.6937   3.4277   4.6808   4.4785  -0.1169   5.3261   21.651   7.9216   17.759   7.8005 3.891804 11.11755 
1 1 1    9   20   42 o   46.705   4.4987   24.527   3.9502   18.459   5.7027   30.125   5.4771   40.106   7.3865   53.304   5.1375 -13.19884 8.997464 
1 1 1    9   20   43 o   22.168   6.3100   3.8186   4.8347  -9.8891   10.151   7.8401   5.4984   18.654   9.0102   25.682   8.8364 -7.027691 12.62008 
1 1 1    9   20   44 o   25.015   6.9468   3.1413   4.5098   17.094   9.7838  -0.6230   5.0818   33.588   11.765   16.442   7.3904 17.14620 13.89356 
1 1 1    9   20   45 o   28.660   10.643   11.725   8.1254   11.725   8.1254  ?   ?    28.660   10.643  ?   ?       ?      ? 
1 1 1    9   20   46 o   16.884   8.3158 -12.6764   9.9282 -12.6764   9.9282  ?   ?    16.884   8.3158  ?   ?       ?      ? 
1 1 1    9   20   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   21    0 o  331.034   2.5876  1096.69   17.125  1084.96   23.987  1108.89   24.457  329.230   3.6438  332.839   3.6749 0.000000 0.000000 
1 1 1    9   21    1 o   60.483   2.0240   36.610   2.4480   35.796   3.4554   37.431   3.4687   59.807   2.8888   61.159   2.8358 -1.351574 4.048093 
1 1 1    9   21    2 o  404.156   2.1319  1634.76   17.232  1636.18   24.452  1633.35   24.289  404.330   3.0238  403.983   3.0062 0.3476257 4.263823 
1 1 1    9   21    3 f  118.356   1.5628  140.041   3.5700  140.535   5.8823  139.753   4.4918  118.514   2.4817  118.197   1.9001 0.3162918 3.125592 
1 1 1    9   21    4 o  171.126   1.4660  292.838   4.9331  293.624   7.7213  292.296   6.4125  171.313   2.2536  170.938   1.8757 0.3751831 2.932015 
1 1 1    9   21    5 o  139.283   1.9760  198.661   4.9838  205.216   5.9577  183.381   9.0961  143.223   2.0799  135.342   3.3604 7.880264 3.951970 
1 1 1    9   21    6 o  134.852   1.3658  180.096   3.6308  192.357   5.7103  171.776   4.7041  138.663   2.0591  131.042   1.7949 7.621078 2.731552 
1 1 1    9   21    7 o  442.182   2.7320  1971.94   22.065  1924.78   40.279  1992.15   26.374  438.235   4.5956  446.129   2.9559 -7.894531 5.464093 
1 1 1    9   21    8 o  308.020   2.0508  936.250   10.580  974.176   22.432  925.399   11.999  311.900   3.5961  304.140   1.9726 7.760284 4.101590 
1 1 1    9   21    9 o  280.231   2.0902  787.139   11.161  782.450   18.887  789.655   13.836  279.548   3.3781  280.914   2.4626 -1.366608 4.180470 
1 1 1    9   21   10 o  317.442   2.6378   0.0000   0.0000  ?   ?   1008.48   16.747  ?   ?   317.442   2.6378      ?      ? 
1 1 1    9   21   11 o   68.537   2.7237   48.256   3.5632   42.726   5.8107   51.588   4.5110   65.290   4.4499   71.784   3.1420 -6.493958 5.447393 
1 1 1    9   21   12 o  150.982   1.8441  225.968   5.2588  234.743   9.1614  221.656   6.4222  153.127   2.9914  148.837   2.1575 4.289734 3.688274 
1 1 1    9   21   13 o  114.399   1.9918  132.683   4.3459  125.332   7.2400  136.823   5.4336  111.870   3.2359  116.927   2.3235 -5.057251 3.983682 
1 1 1    9   21   14 o  205.203   2.5257  431.897   8.3143  405.170   18.217  438.929   9.3443  200.978   4.5320  209.428   2.2309 -8.450027 5.051330 
1 1 1    9   21   15 o  146.114   1.8574  214.156   5.2064  212.177   8.6723  215.272   6.5101  145.562   2.9789  146.665   2.2194 -1.102631 3.714741 
1 1 1    9   21   16 o  286.168   2.5202  820.339   14.400  816.466   19.781  824.705   21.004  285.466   3.4646  286.871   3.6608 -1.404724 5.040391 
1 1 1    9   21   17 o  165.795   1.9439  273.575   6.3431  284.320   9.9808  266.294   8.2156  168.493   2.9618  163.098   2.5186 5.395294 3.887886 
1 1 1    9   21   18 o  125.955   1.9363  158.479   4.6744  160.240   7.8417  157.509   5.8218  126.471   3.1002  125.439   2.3206 1.032242 3.872505 
1 1 1    9   21   19 o  215.274   1.8721  464.138   8.0590  458.945   11.447  469.243   11.348  214.077   2.6735  216.471   2.6212 -2.394424 3.744115 
1 1 1    9   21   20 o  143.765   2.0771  207.745   5.8325  203.718   9.2616  210.392   7.5085  142.579   3.2479  144.951   2.5900 -2.372513 4.154140 
1 1 1    9   21   21 o   91.668   2.2745   84.014   4.1642   87.912   6.0892   80.589   5.7075   93.659   3.2507   89.677   3.1822 3.981880 4.549039 
1 1 1    9   21   22 o  146.421   1.8736  214.446   5.4794  220.070   7.9982  209.472   7.5218  148.223   2.6980  144.619   2.6005 3.604248 3.747278 
1 1 1    9   21   23 o   99.022   2.7474   98.014   5.3912  101.383   8.2591   95.513   7.1166  100.476   4.1100   97.568   3.6470 2.908043 5.494756 
1 1 1    9   21   24 o   78.468   2.6935   61.791   4.2185   56.601   5.8945   67.241   6.0398   75.081   3.9254   81.855   3.6894 -6.773048 5.387015 
1 1 1    9   21   25 o  140.249   1.4820  196.912   4.1536  196.078   5.7512  197.822   6.0051  139.942   2.0548  140.556   2.1362 -0.6139069 2.964058 
1 1 1    9   21   26 o   68.921   2.9871   51.677   3.3175   41.175   6.8964   54.839   3.7841   63.868   5.3990   73.975   2.5577 -10.10707 5.974168 
1 1 1    9   21   27 o   73.366   2.0175   54.132   2.9363   52.708   4.4118   55.266   3.9341   72.483   3.0434   74.250   2.6492 -1.767036 4.034904 
1 1 1    9   21   28 o   89.560   1.7840   80.571   3.1696   78.733   4.7679   82.026   4.2428   88.630   2.6898   90.489   2.3444 -1.859665 3.568035 
1 1 1    9   21   29 o   88.341   1.9011   77.915   3.3492   82.999   4.9723   73.692   4.5314   90.962   2.7331   85.719   2.6432 5.243286 3.802181 
1 1 1    9   21   30 o   82.047   1.9827   67.868   3.2230   64.979   4.8441   70.162   4.3172   80.452   3.0106   83.642   2.5807 -3.190323 3.965318 
1 1 1    9   21   31 o   33.237   4.7069   12.402   2.9868   7.5776   4.6312   15.838   3.9083   26.910   8.0141   39.564   4.9391 -12.65418 9.413817 
1 1 1    9   21   32 o   39.910   4.1753   17.184   3.0743   13.422   4.8271   19.752   3.9877   35.608   7.0282   44.212   4.5097 -8.603786 8.350665 
1 1 1    9   21   33 o   31.204   4.8056   10.371   2.9127   10.420   4.0365   10.319   4.2071   31.306   6.6476   31.101   6.9415 0.2051582 9.611234 
1 1 1    9   21   34 o   50.502   3.0950   25.888   3.1193   23.866   4.3981   27.935   4.4248   48.490   4.5351   52.514   4.2129 -4.024311 6.189979 
1 1 1    9   21   35 o   52.600   3.5886   28.786   3.4724   27.004   6.1732   29.610   4.1999   51.146   6.0349   54.055   3.8849 -2.909027 7.177189 
1 1 1    9   21   36 o   69.946   2.4831   49.753   3.4572   54.175   4.8276   45.098   4.9531   73.201   3.2975   66.690   3.7135 6.510689 4.966252 
1 1 1    9   21   37 o   42.402   3.6972   17.876   3.0718   22.195   4.9930   15.246   3.8965   46.331   5.3884   38.473   5.0639 7.857872 7.394458 
1 1 1    9   21   38 o   55.612   2.9817   32.136   3.2435   29.154   4.9979   34.305   4.2631   53.191   4.6980   58.033   3.6730 -4.841915 5.963406 
1 1 1    9   21   39 o  116.051   1.9879  136.816   4.5890  132.125   6.7832  140.775   6.2316  114.124   2.9718  117.978   2.6410 -3.853233 3.975773 
1 1 1    9   21   40 o   39.773   4.0431   16.820   3.1799   15.542   4.7410   17.865   4.2873   38.204   6.2049   41.341   5.1852 -3.137383 8.086250 
1 1 1    9   21   41 o   74.059   8.4952   63.318   12.583   63.318   12.583  ?   ?    74.059   8.4952  ?   ?       ?      ? 
1 1 1    9   21   42 o   41.488   6.4369   22.953   4.8969   15.905   9.1841   25.753   5.7884   34.198   11.425   48.779   5.9333 -14.58098 12.87385 
1 1 1    9   21   43 o   16.573   5.7431 -13.3931   6.5572 -20.0182   9.8105  -8.0434   8.8157   15.475   7.7240   17.670   8.5013 -2.195257 11.48623 
1 1 1    9   21   44 o   46.340   6.7232   28.084   6.0157   26.975   8.3199   29.299   8.7083   45.387   9.4748   47.293   9.5412 -1.905777 13.44645 
1 1 1    9   21   45 o   31.056   11.474   14.992   9.4200   14.992   9.4200  ?   ?    31.056   11.474  ?   ?       ?      ? 
1 1 1    9   21   46 o   20.824   9.5880   0.2510   9.2601   0.2510   9.2601  ?   ?    20.824   9.5880  ?   ?       ?      ? 
1 1 1    9   22    0 o   50.047   3.1562   25.639   3.1097   26.779   4.4774   24.577   4.3223   51.152   4.4404   48.942   4.4865 0.000000 0.000000 
1 1 1    9   22    1 o  144.794   1.3131  209.689   3.8021  213.630   5.4185  205.867   5.3364  146.134   1.8540  143.454   1.8600 2.679901 2.626152 
1 1 1    9   22    2 o  148.159   1.3114  219.551   3.8856  216.058   5.4548  223.150   5.5363  146.962   1.8558  149.355   1.8534 -2.392639 2.622832 
1 1 1    9   22    3 o  203.212   1.5530  412.759   6.2011  415.329   9.7366  411.006   8.0433  203.734   2.3895  202.690   1.9841 1.043961 3.105926 
1 1 1    9   22    4 o  149.430   1.4944  223.980   4.4530  213.820   6.4573  233.193   6.1489  146.187   2.2086  152.673   2.0137 -6.485626 2.988804 
1 1 1    9   22    5 o  337.818   2.0377  1135.70   13.479  1111.11   17.289  1173.81   21.525  333.211   2.5942  342.426   3.1430 -9.214447 4.075395 
1 1 1    9   22    6 f   35.768   3.4089   13.564   2.2642   9.7956   3.3720   16.658   3.0555   30.753   5.6964   40.782   3.7460 -10.02955 6.817760 
1 1 1    9   22    7 o  278.996   1.6744  779.875   9.1346  774.075   14.508  783.685   11.758  278.117   2.6082  279.875   2.1006 -1.758240 3.348881 
1 1 1    9   22    8 o   68.549   2.6642   46.514   3.4966   48.949   5.9346   45.219   4.3276   69.892   4.2456   67.205   3.2197 2.686897 5.328327 
1 1 1    9   22    9 o  212.871   1.8498  452.712   7.5493  456.303   12.649  450.725   9.4089  213.502   2.9622  212.241   2.2166 1.260590 3.699673 
1 1 1    9   22   10 o  281.147   2.0920  789.322   11.167  797.636   19.121  785.018   13.756  282.219   3.3875  280.074   2.4558 2.144470 4.184065 
1 1 1    9   22   11 o  409.926   2.6911  1691.46   21.031  1658.08   35.418  1709.63   26.137  406.661   4.3547  413.190   3.1628 -6.529480 5.382107 
1 1 1    9   22   12 o  161.267   2.1407   0.0000   0.0000  ?   ?   260.247   6.9044  ?   ?   161.267   2.1407      ?      ? 
1 1 1    9   22   13 o  246.213   1.9561  615.806   9.3476  567.595   14.833  647.566   12.039  238.064   3.1153  254.363   2.3665 -16.29924 3.912222 
1 1 1    9   22   14 o  251.845   2.0084  637.228   9.6295  627.969   16.289  642.203   11.939  250.384   3.2528  253.306   2.3566 -2.921982 4.016809 
1 1 1    9   22   15 o  158.695   1.9504  250.259   6.0746  261.743   9.6580  242.741   7.8138  161.668   2.9870  155.722   2.5089 5.945663 3.900852 
1 1 1    9   22   16 o  101.006   2.1420  101.473   3.9622  103.962   7.2873  100.428   4.7209  101.847   3.5776  100.165   2.3566 1.681892 4.284010 
1 1 1    9   22   17 o  200.658   1.9229  400.575   7.2736  411.086   12.683  395.424   8.8787  202.560   3.1307  198.757   2.2336 3.803207 3.845797 
1 1 1    9   22   18 o   93.110   2.2917   88.329   4.0132   82.505   6.8591   91.361   4.9487   90.702   3.7811   95.518   2.5905 -4.816734 4.583388 
1 1 1    9   22   19 o   76.223   3.2245   59.584   4.0376   56.159   8.5721   60.561   4.5771   74.692   5.7382   77.753   2.9434 -3.060616 6.449096 
1 1 1    9   22   20 o   92.936   2.4197   85.569   4.4229   91.988   7.0193   81.342   5.6959   95.776   3.6645   90.096   3.1610 5.679832 4.839472 
1 1 1    9   22   21 o  119.832   1.9808  143.873   4.7468  142.798   6.7496  144.926   6.6771  119.388   2.8267  120.277   2.7757 -0.8899078 3.961696 
1 1 1    9   22   22 o  219.164   2.1110  480.322   9.1194  475.105   11.896  487.755   14.201  217.764   2.7315  220.564   3.2192 -2.799728 4.221904 
1 1 1    9   22   23 o   66.460   3.0026   44.302   3.9875   46.784   5.7718   42.036   5.5152   68.239   4.2291   64.681   4.2634 3.558136 6.005157 
1 1 1    9   22   24 o  180.906   1.8938  327.852   6.8438  329.826   9.9380  326.071   9.4386  181.415   2.7390  180.397   2.6161 1.018753 3.787613 
1 1 1    9   22   25 o   75.095   2.8099   56.676   4.2178   56.715   6.0664   56.640   5.8683   75.113   4.0382   75.076   3.9082 0.3724670E-01 5.619728 
1 1 1    9   22   26 o   36.084   4.3436   13.295   2.9038   13.044   3.5763   13.781   4.9746   35.962   4.9724   36.207   7.1234 -0.2456360 8.687212 
1 1 1    9   22   27 o   51.021   3.6240   29.058   3.0898   20.965   5.9142   32.096   3.6236   45.481   6.5018   56.561   3.2033 -11.07989 7.248080 
1 1 1    9   22   28 o   95.421   1.7253   91.311   3.2708   90.873   4.9101   91.660   4.3854   95.203   2.5788   95.640   2.2927 -0.4375153 3.450557 
1 1 1    9   22   29 o   59.100   2.4595   35.009   2.9009   36.625   4.2749   33.630   3.9495   60.355   3.5415   57.845   3.4138 2.509228 4.918993 
1 1 1    9   22   30 o   45.322   3.1225   20.496   2.8132   22.974   4.2741   18.603   3.7367   47.705   4.4797   42.939   4.3512 4.766346 6.245013 
1 1 1    9   22   31 o   20.424   5.5154   2.7710   3.0447   4.4633   5.0706   1.8167   3.8076   22.935   8.4253   17.912   7.1198 5.022827 11.03075 
1 1 1    9   22   32 o   83.451   1.9627   69.829   3.2713   71.993   4.7771   67.918   4.4890   84.661   2.8213   82.242   2.7292 2.419403 3.925312 
1 1 1    9   22   33 o   29.877   4.9690   9.5189   2.9605   6.9057   4.0866   12.405   4.2947   25.545   7.5076   34.209   6.5116 -8.664724 9.938064 
1 1 1    9   22   34 o   88.755   1.9681   79.294   3.4892   79.390   5.0623   79.207   4.8159   88.792   2.8507   88.718   2.7141 0.7350159E-01 3.936101 
1 1 1    9   22   35 o   19.441   5.1369   3.1497   2.6723   3.0681   4.0700   3.2116   3.5430   19.678   7.4789   19.204   7.0440 0.4746666 10.27382 
1 1 1    9   22   36 o  106.154   2.1659  112.991   4.4160  116.874   7.4077  110.850   5.5002  107.415   3.4482  104.894   2.6218 2.521156 4.331716 
1 1 1    9   22   37 o   15.067   4.6490  -1.5461   2.7541   1.9596   4.1844  -4.2256   3.6582   18.255   7.3826   11.880   5.6524 6.375862 9.297963 
1 1 1    9   22   38 o   82.724   2.4540   69.601   3.9542   70.031   6.3621   69.331   5.0475   82.764   3.8435   82.684   3.0523 0.7979584E-01 4.908067 
1 1 1    9   22   39 o   19.327   5.5761   2.2470   3.3040   2.1965   5.4874   2.2757   4.1383   20.183   8.3484   18.470   7.3944 1.713331 11.15226 
1 1 1    9   22   40 o   21.527   6.5898   2.3505   4.4295  -2.3967   10.851   3.2996   4.8522   22.765   10.439   20.290   8.0460 2.474911 13.17968 
1 1 1    9   22   41 o   30.062   7.3966   8.7566   4.3269   17.848   10.691   6.9756   4.7318   35.527   12.312   24.596   8.2008 10.93106 14.79321 
1 1 1    9   22   42 o   26.059   7.3264   3.9619   6.9384 -10.2101   10.344   15.556   9.3555   18.720   9.0512   33.397   11.523 -14.67623 14.65276 
1 1 1    9   22   43 o   19.085   9.0417  -4.9354   9.2710  -4.9354   9.2710  ?   ?    19.085   9.0417  ?   ?       ?      ? 
1 1 1    9   22   44 o   17.895   6.1165  -8.0099   6.6385  -9.7420   9.3466  -6.2466   9.4304   17.276   8.4144   18.515   8.8794 -1.239107 12.23302 
1 1 1    9   22   45 o   18.845   8.7512  -1.6351   7.9293  -1.6351   7.9293  ?   ?    18.845   8.7512  ?   ?       ?      ? 
1 1 1    9   22   46 o   19.771   8.9747   1.2185   7.6871   1.2185   7.6871  ?   ?    19.771   8.9747  ?   ?       ?      ? 
1 1 1    9   23    0 o  382.034   2.8759  1459.30   21.947  1505.46   31.913  1417.88   30.230  387.755   4.1161  376.314   4.0177 0.000000 0.000000 
1 1 1    9   23    1 o  248.587   1.5195  617.949   7.5523  605.120   10.526  631.562   10.842  245.929   2.1400  251.244   2.1577 -5.314850 3.038982 
1 1 1    9   23    2 o  421.061   2.2045  1773.51   18.555  1736.38   25.731  1813.75   26.782  416.477   3.0891  425.646   3.1460 -9.169159 4.409083 
1 1 1    9   23    3 o  164.671   1.4952  270.826   4.7942  273.386   7.7364  269.229   6.1085  165.293   2.3402  164.050   1.8618 1.242676 2.990458 
1 1 1    9   23    4 o  155.785   1.4331  244.584   4.3835  232.925   6.7967  252.887   5.7359  152.576   2.2273  158.995   1.8038 -6.419037 2.866127 
1 1 1    9   23    5 o   71.645   2.0037   50.288   2.7599   47.643   3.4165   55.256   4.6820   68.999   2.4758   74.291   3.1511 -5.292137 4.007359 
1 1 1    9   23    6 o  137.855   1.3957  190.453   3.8411  182.738   5.5263  197.665   5.3427  135.147   2.0446  140.563   1.9005 -5.416245 2.791417 
1 1 1    9   23    7 o  120.350   1.5164  144.818   3.6305  143.909   4.8819  145.942   5.4305  119.931   2.0353  120.768   2.2483 -0.8372803 3.032709 
1 1 1    9   23    8 o  327.236   1.9820  1071.53   12.927  1077.14   19.113  1066.79   17.551  328.012   2.9134  326.459   2.6881 1.552734 3.964062 
1 1 1    9   23    9 o  110.420   1.9654  123.469   4.1820  116.612   6.8053  127.630   5.3011  107.910   3.1532  112.929   2.3471 -5.018578 3.930852 
1 1 1    9   23   10 o  251.820   2.3420   0.0000   0.0000  ?   ?   634.655   11.795  ?   ?   251.820   2.3420      ?      ? 
1 1 1    9   23   11 o  104.919   2.0321  113.320   4.0792   98.527   6.5782  122.563   5.1997   99.176   3.3164  110.661   2.3494 -11.48463 4.064271 
1 1 1    9   23   12 o  204.151   1.8717  420.067   7.3231  407.186   12.156  427.406   9.1749  201.644   3.0142  206.658   2.2198 -5.013474 3.743376 
1 1 1    9   23   13 o  151.501   2.6192  233.455   6.5167  224.032   13.913  236.103   7.3758  149.417   4.6557  153.585   2.4012 -4.168549 5.238412 
1 1 1    9   23   14 o   70.750   2.8638   50.598   3.8951   48.706   6.4072   51.707   4.9057   69.664   4.5986   71.836   3.4145 -2.172264 5.727692 
1 1 1    9   23   15 o  142.893   2.0321  204.768   5.7897  200.803   8.4819  208.228   7.9224  141.586   2.9953  144.199   2.7470 -2.613403 4.064245 
1 1 1    9   23   16 o  141.587   1.9287  197.637   5.1342  209.869   9.0714  191.872   6.2276  144.727   3.1340  138.448   2.2491 6.278885 3.857486 
1 1 1    9   23   17 o  236.473   2.4640  568.889   9.8464  544.962   20.185  576.361   11.279  233.004   4.3314  239.941   2.3505 -6.937683 4.928090 
1 1 1    9   23   18 o   48.865   4.5948   21.681   3.5496   28.173   8.5450   20.327   3.9022   52.731   8.1025   45.000   4.3357 7.730679 9.189621 
1 1 1    9   23   19 o   53.419   3.4019   29.298   3.4228   26.755   5.7929   30.661   4.2426   51.552   5.6186   55.286   3.8370 -3.734138 6.803732 
1 1 1    9   23   20 o   83.203   2.5681   70.588   4.0525   65.715   6.8022   73.270   5.0457   80.896   4.2043   85.510   2.9504 -4.613564 5.136215 
1 1 1    9   23   21 o   72.230   2.9908   52.521   4.1586   51.987   6.8686   52.831   5.2251   71.894   4.7769   72.566   3.6003 -0.6715088 5.981683 
1 1 1    9   23   22 f   65.386   3.6855   42.163   4.7600   48.918   7.4858   37.578   6.1675   69.676   5.3718   61.096   5.0474 8.580448 7.371065 
1 1 1    9   23   23 o   58.200   3.3218   34.085   3.8562   34.140   5.6672   34.038   5.2622   58.230   4.8662   58.171   4.5231 0.5942917E-01 6.643659 
1 1 1    9   23   24 o  100.262   2.6873  100.002   5.2387   96.930   6.6229  105.137   8.5624   98.274   3.3696  102.250   4.1870 -3.975403 5.374516 
1 1 1    9   23   25 o   61.565   3.5157   37.368   4.2638   43.220   6.7842   33.547   5.4817   65.436   5.1838   57.693   4.7507 7.743389 7.031462 
1 1 1    9   23   26 o   88.775   2.4717   79.063   4.3852   83.522   6.2855   74.834   6.1209   91.217   3.4454   86.332   3.5450 4.884293 4.943422 
1 1 1    9   23   27 o   31.675   5.7377   10.545   3.5988   11.354   5.6990   10.008   4.6414   32.649   8.6052   30.701   7.5918 1.948269 11.47542 
1 1 1    9   23   28 o   70.223   3.1313   49.481   4.3858   53.297   6.5014   46.295   5.9413   72.689   4.4721   67.758   4.3842 4.931183 6.262672 
1 1 1    9   23   29 o   63.945   2.2707   41.004   2.9000   42.566   4.2386   39.630   3.9763   65.083   3.2563   62.806   3.1655 2.276489 4.541382 
1 1 1    9   23   30 o   71.984   2.3133   52.062   3.2877   52.291   5.0766   51.897   4.3147   72.090   3.5210   71.878   3.0014 0.2120132 4.626679 
1 1 1    9   23   31 o   63.110   2.8720   38.452   3.4589   34.815   4.2151   45.952   6.0521   58.800   3.5843   67.420   4.4884 -8.620663 5.743945 
1 1 1    9   23   32 o   59.459   2.5723   35.707   3.0471   34.987   4.4856   36.324   4.1521   58.878   3.8093   60.040   3.4578 -1.162476 5.144615 
1 1 1    9   23   33 f   43.474   3.2981   19.179   2.8618   20.966   4.1630   17.578   3.9406   45.401   4.5848   41.546   4.7424 3.854637 6.596237 
1 1 1    9   23   34 o   55.962   2.6204   31.683   2.9290   32.214   4.2675   31.210   4.0273   56.390   3.7839   55.534   3.6260 0.8566818 5.240796 
1 1 1    9   23   35 o   36.279   4.4545   14.462   3.0458   18.874   4.2193   9.6601   4.4014   42.898   4.9179   29.660   7.4287 13.23762 8.909082 
1 1 1    9   23   36 o   29.146   4.6745   9.4923   2.7826   5.6807   4.0893   12.779   3.7974   23.205   7.6237   35.087   5.4113 -11.88259 9.348948 
1 1 1    9   23   37 o   48.297   3.8918   24.471   3.5005   23.817   6.1331   24.788   4.2631   47.445   6.4634   49.149   4.3369 -1.704483 7.783604 
1 1 1    9   23   38 o   32.878   4.9864   12.358   3.1862   9.5660   5.0033   14.263   4.1325   28.911   8.2467   36.846   5.6079 -7.935026 9.972734 
1 1 1    9   23   39 o   27.605   6.0321   8.4956   3.2588   8.5331   7.1711   8.4858   3.6583   27.677   10.034   27.534   6.6979 0.1425705 12.06416 
1 1 1    9   23   40 f   24.652   6.6193   6.6538   4.5228  -2.0415   10.485   8.6417   5.0133   22.277   10.234   27.027   8.3977 -4.749249 13.23861 
1 1 1    9   23   41 o   26.364   7.1584   2.1320   6.9726 -16.4967   10.376   17.470   9.4152   17.125   8.4351   35.603   11.568 -18.47773 14.31673 
1 1 1    9   23   42 o   33.402   7.8639   16.058   6.5734   9.9700   9.8555   20.936   8.8224   27.993   11.326   38.810   10.913 -10.81765 15.72784 
1 1 1    9   23   43 o   26.471   7.5031   9.0642   5.9393   8.4901   7.5927   9.9693   9.5337   25.763   10.113   27.179   11.087 -1.416100 15.00630 
1 1 1    9   23   44 o   30.029   11.458   0.0000   0.0000  ?   ?    13.944   9.5845  ?   ?    30.029   11.458      ?      ? 
1 1 1    9   23   45 o   25.486   10.168   8.6118   7.7929   8.6118   7.7929  ?   ?    25.486   10.168  ?   ?       ?      ? 
1 1 1    9   24    0 o  183.761   1.8928  338.005   6.9525  334.609   9.7558  341.511   9.9108  182.823   2.6694  184.699   2.6842 0.000000 0.000000 
1 1 1    9   24    1 o   75.629   1.6479   57.249   2.4919   55.938   3.5303   58.550   3.5179   74.765   2.3609   76.492   2.2995 -1.726517 3.295722 
1 1 1    9   24    2 o  140.794   1.3120  198.164   3.6928  203.293   5.3233  193.406   5.1270  142.549   1.8672  139.040   1.8437 3.508957 2.624036 
1 1 1    9   24    3 o  241.971   1.5012  585.791   7.2647  580.173   10.211  591.549   10.337  240.796   2.1203  243.145   2.1258 -2.348892 3.002457 
1 1 1    9   24    4 o  142.309   1.3131  202.667   3.7362  200.016   5.3284  205.231   5.2403  141.393   1.8842  143.226   1.8294 -1.833359 2.626203 
1 1 1    9   24    5 o  387.269   2.3927  1502.44   18.528  1514.36   25.973  1490.08   26.438  388.842   3.3398  385.696   3.4273 3.145935 4.785442 
1 1 1    9   24    6 o  106.931   1.5002  110.676   3.0023  124.924   5.4213  104.373   3.6057  111.721   2.4263  102.140   1.7651 9.581619 3.000365 
1 1 1    9   24    7 o  146.770   1.3041  215.689   3.7543  214.672   5.9113  216.377   4.8603  146.472   2.0179  147.067   1.6524 -0.5951538 2.608154 
1 1 1    9   24    8 o  112.120   1.9365  127.052   4.1642  121.538   6.8759  130.246   5.2330  110.162   3.1208  114.079   2.2936 -3.917473 3.873010 
1 1 1    9   24    9 o  279.568   2.0987  776.618   11.077  800.864   19.280  764.673   13.533  282.739   3.4095  276.398   2.4481 6.340912 4.197404 
1 1 1    9   24   10 o  162.703   1.8027  267.526   5.6316  255.738   9.2732  274.413   7.0886  159.812   2.9013  165.594   2.1403 -5.782349 3.605340 
1 1 1    9   24   11 o  187.662   1.9127  352.636   7.0641  352.298   11.016  352.872   9.2062  187.565   2.9366  187.758   2.4516 -0.1923218 3.825443 
1 1 1    9   24   12 o   49.671   3.7936   24.224   3.6102   26.743   6.1778   22.919   4.4489   51.556   5.9914   47.785   4.6551 3.770729 7.587225 
1 1 1    9   24   13 f  182.120   2.5485  322.721   7.1257  347.861   17.117  317.452   7.8370  186.148   4.5977  178.092   2.2003 8.055298 5.097087 
1 1 1    9   24   14 o  112.828   2.0009  128.452   4.3511  123.869   7.1185  131.185   5.4977  111.184   3.2012  114.471   2.4013 -3.286812 4.001785 
1 1 1    9   24   15 o  156.842   2.0570  245.321   6.4120  255.811   9.7058  237.197   8.5414  159.792   3.0370  153.893   2.7751 5.899963 4.113959 
1 1 1    9   24   16 o  262.135   2.5761  703.977   11.479  660.435   23.203  718.088   13.209  256.462   4.5236  267.808   2.4662 -11.34570 5.152192 
1 1 1    9   24   17 o  126.213   2.0384  157.608   4.8661  165.555   8.4734  153.697   5.9439  128.525   3.2964  123.901   2.3987 4.623756 4.076743 
1 1 1    9   24   18 o  169.177   1.8880  285.374   6.1118  291.066   10.312  282.293   7.5880  170.433   3.0254  167.920   2.2594 2.512955 3.775958 
1 1 1    9   24   19 o   58.927   3.3470   35.811   3.5371   32.850   6.5433   37.033   4.2044   57.088   5.7309   60.767   3.4594 -3.678654 6.694050 
1 1 1    9   24   20 o   43.569   4.7915   18.725   3.8287   31.565   6.0719   10.249   4.9331   55.973   5.4240   31.165   7.9003 24.80722 9.583029 
1 1 1    9   24   21 f  103.981   2.4316  110.719   4.9223   96.914   7.6103  120.649   6.4541   98.248   3.8730  109.714   2.9413 -11.46533 4.863291 
1 1 1    9   24   22 o  107.168   2.9362  117.287   5.0429  112.317   11.114  118.576   5.6589  105.551   5.2649  108.784   2.6010 -3.233192 5.872327 
1 1 1    9   24   23 o   38.103   5.3606   15.451   3.9774   10.807   5.7098   19.829   5.5435   31.957   8.7011   44.250   6.2639 -12.29239 10.72128 
1 1 1    9   24   24 o   24.185   6.3270   4.8521   4.0635   6.4415   4.9581   1.6008   7.0916   25.548   8.3946   22.823   9.4685 2.724165 12.65395 
1 1 1    9   24   25 o   69.744   3.2278   48.218   4.4344   53.170   7.0266   44.940   5.7166   72.646   4.8362   66.842   4.2762 5.804062 6.455593 
1 1 1    9   24   26 o   47.827   4.5500   23.356   4.3142   24.364   5.8115   22.120   6.4392   49.038   5.9255   46.617   6.9065 2.421337 9.100092 
1 1 1    9   24   27 o   83.232   2.7003   69.097   4.4720   75.984   6.7544   63.721   5.9672   86.883   3.8871   79.582   3.7491 7.300949 5.400502 
1 1 1    9   24   28 o   58.431   3.7037   34.282   4.2999   40.314   6.3805   29.262   5.8201   63.126   5.0538   53.735   5.4155 9.390900 7.407355 
1 1 1    9   24   29 o   58.348   3.0908   33.547   3.5211   30.847   4.4466   38.085   5.7657   55.319   4.0190   61.378   4.6969 -6.059399 6.181677 
1 1 1    9   24   30 o   38.758   3.5661   15.229   2.7450   15.196   4.1295   15.256   3.6743   38.689   5.3368   38.828   4.7315 -0.1390114 7.132251 
1 1 1    9   24   31 o  104.617   1.7288  110.013   3.6092  107.006   5.2388  112.729   4.9795  103.240   2.5372  105.994   2.3489 -2.754753 3.457590 
1 1 1    9   24   32 o   54.770   3.9189   32.202   3.6431   33.737   4.2288   27.786   7.1746   57.784   3.6592   51.756   6.9311 6.027744 7.837753 
1 1 1    9   24   33 o   21.214   5.1908   4.3194   2.6955   5.0185   3.8586   3.6530   3.7672   22.283   7.4055   20.144   7.2756 2.138548 10.38152 
1 1 1    9   24   34 o   97.169   1.8031   94.970   3.4961   96.215   5.1351   93.895   4.7732   97.742   2.6268   96.596   2.4707 1.146385 3.606216 
1 1 1    9   24   35 o   36.871   4.1774   14.459   2.9697   16.816   4.1779   12.052   4.2220   40.371   5.1745   33.371   6.5595 6.999542 8.354792 
1 1 1    9   24   36 o  110.286   1.7868  122.703   3.9408  122.897   5.5367  122.504   5.6104  110.381   2.5080  110.190   2.5458 0.1909943 3.573638 
1 1 1    9   24   37 o   43.792   4.4588   21.878   3.4963   16.402   5.6738   25.231   4.4394   38.160   7.7041   49.424   4.4912 -11.26323 8.917587 
1 1 1    9   24   38 o   73.604   3.3047   57.802   4.3260   52.179   8.0263   60.104   5.1358   70.382   5.7019   76.826   3.3425 -6.443535 6.609413 
1 1 1    9   24   39 o   30.902   8.1672   11.801   7.0351   7.2880   10.704   15.234   9.3345   27.762   11.582   34.043   11.518 -6.280731 16.33446 
1 1 1    9   24   40 o   29.370   11.870   10.300   10.809   10.300   10.809  ?   ?    29.370   11.870  ?   ?       ?      ? 
1 1 1    9   24   41 o   24.542   7.3729   4.7911   6.4948   0.4685   9.6792   8.3314   8.7596   22.284   10.098   26.800   10.746 -4.515945 14.74586 
1 1 1    9   24   42 o   25.845   7.3033   7.1808   6.2976  -0.4831   9.2988   13.674   8.5593   20.961   9.6331   30.729   10.980 -9.768139 14.60665 
1 1 1    9   24   43 o   22.779   7.1171   2.8967   6.6310   7.9731   9.1893  -2.6181   9.5780   25.552   10.700   20.005   9.3868 5.547298 14.23413 
1 1 1    9   24   44 o   25.172   7.5992   7.4956   6.7892   10.170   9.8045   5.0316   9.4104   26.870   11.139   23.474   10.339 3.396730 15.19833 
1 1 1    9   24   45 o   24.389   10.614   7.8090   9.6766   7.8090   9.6766  ?   ?    24.389   10.614  ?   ?       ?      ? 
1 1 1    9   25    0 o  216.600   2.0304  469.554   8.7909  461.369   12.301  478.098   12.567  214.671   2.8663  218.529   2.8766 0.000000 0.000000 
1 1 1    9   25    1 o  152.389   1.3613  232.332   4.1297  232.583   6.1442  232.125   5.5775  152.460   2.0150  152.318   1.8309 0.1419830 2.722575 
1 1 1    9   25    2 o  148.706   1.3101  221.098   3.8936  225.087   5.6329  217.449   5.3880  149.989   1.8778  147.424   1.8274 2.564835 2.620180 
1 1 1    9   25    3 o  207.212   1.6993  428.747   6.6536  432.803   11.501  426.707   8.1572  207.917   2.7659  206.507   1.9750 1.410080 3.398657 
1 1 1    9   25    4 o  149.107   1.4855  222.201   4.2962  223.621   6.9985  221.341   5.4422  149.476   2.3410  148.737   1.8295 0.7392883 2.971093 
1 1 1    9   25    5 o   46.401   3.5147   20.734   2.6527   20.135   2.9633   23.148   5.9520   44.834   3.3047   47.968   6.2040 -3.134098 7.029320 
1 1 1    9   25    6 o  267.472   1.6943  717.338   9.0145  703.168   13.396  729.063   12.186  265.040   2.5272  269.904   2.2575 -4.863495 3.388688 
1 1 1    9   25    7 o  141.324   1.2851  200.025   3.5680  198.789   5.5889  200.875   4.6356  140.949   1.9826  141.700   1.6357 -0.7514191 2.570275 
1 1 1    9   25    8 o  209.852   1.8546  443.369   7.4906  431.515   12.326  450.310   9.4321  207.582   2.9689  212.121   2.2233 -4.538452 3.709102 
1 1 1    9   25    9 o  153.312   1.8971  236.316   5.7236  229.597   8.8609  241.126   7.4977  151.417   2.9260  155.207   2.4154 -3.790085 3.794137 
1 1 1    9   25   10 o   27.264   5.7266   7.2842   3.2872   9.3813   5.3422   6.0063   4.1702   30.042   8.5062   24.486   7.6694 5.556326 11.45312 
1 1 1    9   25   11 f  154.723   1.8450  238.745   5.4471  242.869   9.2423  236.550   6.7426  155.714   2.9677  153.733   2.1929 1.981461 3.690032 
1 1 1    9   25   12 o   72.110   3.7556   50.918   4.1033   54.417   9.9952   50.209   4.5000   73.433   6.8056   70.788   3.1785 2.645241 7.511292 
1 1 1    9   25   13 o  198.028   1.9061  390.138   7.1402  400.660   12.366  384.876   8.7454  199.972   3.0919  196.084   2.2300 3.888092 3.812196 
1 1 1    9   25   14 o   56.900   3.7305   31.581   3.7472   34.646   7.4348   30.537   4.3385   58.624   6.3411   55.175   3.9316 3.449329 7.461032 
1 1 1    9   25   15 o  241.806   2.4640  595.674   10.185  567.713   20.505  604.833   11.736  237.820   4.3111  245.792   2.3873 -7.971436 4.927929 
1 1 1    9   25   16 o  163.779   1.8807  268.765   5.9203  268.191   9.8361  269.091   7.4135  163.607   3.0060  163.950   2.2609 -0.3428497 3.761349 
1 1 1    9   25   17 o  263.938   2.0845  702.265   10.519  683.458   17.571  712.772   13.133  261.086   3.3650  266.789   2.4613 -5.703735 4.169083 
1 1 1    9   25   18 o  139.632   1.9399  195.037   5.1813  196.368   8.7222  194.311   6.4410  139.962   3.1159  139.303   2.3119 0.6593933 3.879892 
1 1 1    9   25   19 o   82.102   2.7082   66.909   4.3660   71.524   6.9586   63.913   5.6070   84.386   4.1231   79.818   3.5124 4.568375 5.416318 
1 1 1    9   25   20 o   68.386   3.0462   46.519   4.1186   50.098   6.4150   44.010   5.3719   70.581   4.5444   66.191   4.0579 4.389519 6.092469 
1 1 1    9   25   21 o  183.336   2.6584  344.141   8.5649  323.631   16.479  351.732   10.025  179.329   4.5946  187.344   2.6757 -8.014984 5.316893 
1 1 1    9   25   22 f   54.453   3.8339   30.591   3.8742   28.123   6.7548   31.801   4.7293   52.676   6.4117   56.229   4.2054 -3.553165 7.667781 
1 1 1    9   25   23 o  134.850   2.2675  181.332   6.0492  190.164   9.3568  174.991   7.9291  137.622   3.3994  132.076   3.0017 5.546112 4.535029 
1 1 1    9   25   24 o   85.045   2.8566   71.365   4.7172   78.166   7.8000   67.443   5.9232   88.137   4.4249   81.953   3.6138 6.183571 5.713112 
1 1 1    9   25   25 o   66.410   3.4619   45.002   4.5389   48.631   6.1172   40.557   6.7702   69.480   4.4022   63.341   5.3443 6.139297 6.923872 
1 1 1    9   25   26 o  158.595   1.9731  252.164   6.2535  257.408   9.0639  247.400   8.6389  160.160   2.8297  157.031   2.7507 3.129257 3.946296 
1 1 1    9   25   27 o  104.271   2.3684  108.977   4.9184  112.468   7.3463  106.141   6.6213  105.761   3.4731  102.782   3.2210 2.978577 4.736823 
1 1 1    9   25   28 o  122.211   2.4826  149.489   5.8238  153.031   9.7623  147.532   7.2565  123.228   3.9611  121.194   2.9937 2.034019 4.965152 
1 1 1    9   25   29 o   25.255   6.0794   4.2295   4.0954   11.370   6.3281  -0.9170   5.3722   32.536   9.2724   17.975   7.8651 14.56109 12.15884 
1 1 1    9   25   30 o   26.335   6.5957   6.6023   4.2774   5.1156   7.2656   7.3908   5.2916   25.841   9.9435   26.829   8.6684 -0.9876366 13.19144 
1 1 1    9   25   31 o   57.505   2.9968   33.346   3.2969   32.945   4.0932   34.088   5.5627   57.124   3.5828   57.887   4.8048 -0.7629890 5.993520 
1 1 1    9   25   32 o   35.872   3.9199   13.403   2.7194   15.850   3.9201   11.134   3.7755   39.382   4.9770   32.363   6.0574 7.018837 7.839814 
1 1 1    9   25   33 o  110.164   2.0279  122.736   4.3111  123.828   5.4401  120.892   7.0682  110.946   2.4517  109.383   3.2309 1.562927 4.055835 
1 1 1    9   25   34 o   18.354   4.8298   2.3150   2.4767   4.7958   3.7128   0.3262   3.3244   21.702   7.2643   15.006   6.3669 6.695573 9.659548 
1 1 1    9   25   35 o   49.331   2.9888   24.998   2.9363   25.641   4.0059   24.253   4.3166   50.081   3.9995   48.582   4.4425 1.498295 5.977609 
1 1 1    9   25   36 o   27.370   5.8482   8.4304   3.4016   8.3606   5.6014   8.4712   4.2815   27.299   8.9226   27.441   7.5627 -0.1425400 11.69643 
1 1 1    9   25   37 o   66.640   4.1526   44.528   4.3570   50.714   10.150   43.131   4.8240   68.308   7.4294   64.973   3.7123 3.334480 8.305273 
1 1 1    9   25   38 o   43.503   7.4249   23.418   5.9085   23.280   11.710   23.465   6.8434   40.981   12.855   46.026   7.4344 -5.044064 14.84978 
1 1 1    9   25   39 o   18.441   6.2812 -12.8876   6.8835  -1.7758   10.401 -21.5469   9.1819   22.226   10.203   14.657   7.3283 7.569340 12.56237 
1 1 1    9   25   40 o   29.428   7.7706   7.7085   6.5359   21.038   10.789  -0.0180   8.2146   37.974   12.383   20.881   9.3905 17.09294 15.54126 
1 1 1    9   25   41 o   35.072   11.391   0.0000   0.0000  ?   ?    17.994   9.1294  ?   ?    35.072   11.391      ?      ? 
1 1 1    9   25   42 o   38.220   7.1953   20.888   6.7447   6.9008   9.5484   34.818   9.5285   25.000   10.704   51.441   9.6181 -26.44121 14.39058 
1 1 1    9   25   43 o   18.268   6.1796  -7.2416   6.4728 -13.6197   8.8886  -0.0408   9.4444   15.616   7.7192   20.921   9.6521 -5.305595 12.35921 
1 1 1    9   25   44 o   30.654   11.416   15.094   9.3613   15.094   9.3613  ?   ?    30.654   11.416  ?   ?       ?      ? 
1 1 1    9   26    0 o  369.930   2.8267  1370.70   20.908  1369.03   29.573  1372.37   29.563  369.704   4.0006  370.155   3.9944 0.000000 0.000000 
1 1 1    9   26    1 o   64.572   1.8895   41.718   2.4359   42.150   3.5604   41.338   3.3400   64.884   2.7437   64.260   2.5988 0.6238861 3.779056 
1 1 1    9   26    2 o  230.108   1.4730  529.810   6.7786  524.307   9.5290  535.448   9.6448  228.898   2.0815  231.317   2.0848 -2.418884 2.945990 
1 1 1    9   26    3 o  173.773   1.5877  299.883   5.1954  309.098   9.0889  295.411   6.3318  175.717   2.5862  171.828   1.8425 3.888947 3.175425 
1 1 1    9   26    4 o   61.193   2.1949   37.604   2.5504   37.187   4.3416   37.823   3.1515   60.919   3.5635   61.468   2.5636 -0.5490608 4.389779 
1 1 1    9   26    5 o   78.360   1.5953   61.818   2.4853   67.326   3.4461   55.849   3.5876   82.023   2.1007   74.696   2.4015 7.326385 3.190632 
1 1 1    9   26    6 o  228.841   1.4584  523.895   6.6736  513.907   9.3385  534.320   9.5405  226.613   2.0604  231.069   2.0644 -4.456528 2.916724 
1 1 1    9   26    7 o   82.072   1.4665   67.149   2.3852   69.287   3.6520   65.559   3.1498   83.203   2.1946   80.941   1.9457 2.261955 2.932957 
1 1 1    9   26    8 o   30.901   5.2476   9.4730   3.2497   14.347   5.0949   6.1299   4.2195   37.099   7.1207   24.702   7.7100 12.39614 10.49517 
1 1 1    9   26    9 o   87.793   2.2308   76.290   3.7426   80.362   6.3809   74.154   4.6209   89.534   3.5634   86.052   2.6849 3.482170 4.461661 
1 1 1    9   26   10 o  214.424   1.9078  458.717   7.7712  465.964   13.306  454.965   9.5735  215.657   3.0851  213.192   2.2453 2.465012 3.815601 
1 1 1    9   26   11 o  101.157   2.1121  103.268   4.0879   99.871   6.8059  105.185   5.1130   99.819   3.4091  102.496   2.4942 -2.676987 4.224133 
1 1 1    9   26   12 o  124.015   2.4727  168.604   5.2180  125.909   9.8511  185.254   6.1519  111.992   4.3981  136.038   2.2611 -24.04657 4.945306 
1 1 1    9   26   13 o   39.225   5.7077   17.680   3.6864   12.481   7.7341   19.208   4.1934   34.725   10.359   43.725   4.7952 -9.000431 11.41546 
1 1 1    9   26   14 o  191.923   2.0595  369.634   7.8736  361.488   11.596  376.602   10.725  189.941   3.0524  193.906   2.7656 -3.964325 4.118957 
1 1 1    9   26   15 o  150.639   1.9524  229.552   5.6038  219.815   9.3903  234.938   6.9837  148.092   3.1704  153.186   2.2795 -5.094055 3.904830 
1 1 1    9   26   16 o   24.943   5.4515   6.4575   3.3186   0.4410   5.7899   9.4011   4.0498   19.985   8.4369   29.902   6.9060 -9.917091 10.90294 
1 1 1    9   26   17 o  104.243   2.2995  109.459   4.6526  106.859   7.5047  111.081   5.9296  103.198   3.6361  105.288   2.8159 -2.090050 4.598931 
1 1 1    9   26   18 o   96.696   2.3521   93.477   4.4423   95.146   7.1203   92.412   5.6843   97.371   3.6562   96.020   2.9599 1.350967 4.704177 
1 1 1    9   26   19 o   46.138   4.1155   21.279   3.5300   22.073   6.3325   20.921   4.2519   46.678   6.7832   45.599   4.6623 1.079124 8.231008 
1 1 1    9   26   20 o  144.190   2.0406  211.359   5.5805  199.027   9.3982  218.074   6.9355  140.833   3.3366  147.547   2.3503 -6.713455 4.081271 
1 1 1    9   26   21 f   44.046   6.1712   24.350   4.0824   13.863   9.4078   26.783   4.5313   36.507   11.535   51.585   4.3921 -15.07818 12.34241 
1 1 1    9   26   22 f  120.603   2.1939  145.737   5.0518  146.606   8.5359  145.268   6.2672  120.821   3.5325  120.386   2.6029 0.4343719 4.387893 
1 1 1    9   26   23 o   31.208   6.8147   9.2682   4.9228   4.6637   6.6408   14.885   7.3345   25.083   9.5473   37.332   9.7268 -12.24889 13.62938 
1 1 1    9   26   24 o  126.848   2.4662  161.403   6.2502  167.719   9.0968  155.756   8.6022  129.189   3.5207  124.507   3.4545 4.681503 4.932452 
1 1 1    9   26   25 o   66.926   3.4601   45.409   4.5806   44.169   6.9609   46.355   6.0833   66.063   5.2684   67.789   4.4870 -1.726128 6.920170 
1 1 1    9   26   26 o   63.192   3.3174   40.454   4.1763   36.547   5.9274   44.306   5.8852   60.120   4.9296   66.264   4.4408 -6.143551 6.634884 
1 1 1    9   26   27 o   35.411   5.8623   14.500   4.2557   7.1953   6.9846   18.813   5.3670   27.861   9.9222   42.960   6.2465 -15.09878 11.72470 
1 1 1    9   26   28 o   25.471   6.2173   6.2146   3.8726   4.9527   5.6768   7.3131   5.2964   24.144   8.9098   26.797   8.6737 -2.653023 12.43453 
1 1 1    9   26   29 o   67.418   3.6552   46.467   4.6551   45.258   7.9642   47.094   5.7371   66.568   5.9820   68.267   4.2020 -1.698959 7.310349 
1 1 1    9   26   30 o   31.213   5.7230   10.707   3.9425   4.3949   5.7689   16.238   5.4005   23.422   8.9034   39.003   7.1931 -15.58106 11.44597 
1 1 1    9   26   31 o   76.454   3.2510   58.283   4.9145   51.223   6.3924   68.488   7.6849   70.939   4.5056   81.969   4.6877 -11.02952 6.501924 
1 1 1    9   26   32 o   49.718   4.1012   25.184   4.0504   28.942   6.1645   22.328   5.3729   52.932   5.8230   46.505   5.7768 6.427773 8.202378 
1 1 1    9   26   33 o   85.898   1.8872   74.360   3.2385   74.364   4.6937   74.356   4.4740   85.885   2.7325   85.912   2.6038 -0.2742767E-01 3.774464 
1 1 1    9   26   34 o   30.296   5.9345   9.8910   4.0043   4.8152   5.4370   15.908   5.9195   22.996   8.6721   37.597   8.1037 -14.60033 11.86905 
1 1 1    9   26   35 o   72.803   2.6857   54.506   3.7652   52.618   6.1626   55.630   4.7562   71.577   4.3049   74.030   3.2123 -2.453400 5.371334 
1 1 1    9   26   36 o   94.038   2.7980   90.785   5.2167   91.948   6.9650   89.298   7.8733   94.884   3.6703   93.191   4.2243 1.692497 5.596015 
1 1 1    9   26   37 o   67.153   7.6022   0.0000   0.0000  ?   ?    49.883   10.210  ?   ?    67.153   7.6022      ?      ? 
1 1 1    9   26   38 o   59.400   5.5941   37.995   6.0305   45.841   11.525   35.038   7.0765   62.010   9.2929   56.791   6.2303 5.218685 11.18819 
1 1 1    9   26   39 o   24.212   7.4493   3.2911   6.6112   5.7943   10.465   1.6287   8.5285   26.160   11.204   22.264   9.8204 3.896191 14.89857 
1 1 1    9   26   40 o   20.672   6.5856  -4.2991   6.5330 -18.1785   9.7520   7.0011   8.7993   15.800   7.8598   25.545   10.569 -9.744853 13.17128 
1 1 1    9   26   41 o   22.226   6.8992   0.1522   6.4241  -8.9997   8.8819   10.192   9.3029   17.081   8.2866   27.371   11.033 -10.28909 13.79837 
1 1 1    9   26   42 o   22.529   7.0681   2.7427   6.4739   7.3757   9.3236  -1.5706   8.9962   25.113   10.659   19.945   9.2851 5.167820 14.13618 
1 1 1    9   26   43 o   21.767   6.9344   2.3637   6.4024   3.1237   8.7920   1.5057   9.3418   22.023   9.8145   21.511   9.7989 0.5118771 13.86876 
1 1 1    9   26   44 o   21.723   9.8507   4.2233   9.2283   4.2233   9.2283  ?   ?    21.723   9.8507  ?   ?       ?      ? 
1 1 1    9   27    0 o   76.725   2.3578   59.256   3.6014   59.378   5.1809   59.141   5.0096   76.794   3.3874   76.656   3.2806 0.000000 0.000000 
1 1 1    9   27    1 o   41.957   2.4677   17.758   2.0545   20.065   2.8825   15.376   2.9291   44.751   3.2206   39.162   3.7397 5.588768 4.935332 
1 1 1    9   27    2 o  169.324   1.3282  286.867   4.4972  288.410   6.4251  285.385   6.2970  169.770   1.8923  168.879   1.8643 0.8910065 2.656408 
1 1 1    9   27    3 o  107.585   1.3382  115.502   2.8753  109.047   3.9468  122.803   4.1974  104.390   1.8904  110.779   1.8945 -6.388908 2.676324 
1 1 1    9   27    4 o   59.094   2.2838   34.551   2.5217   36.217   4.4956   33.786   3.0460   60.100   3.7401   58.087   2.6219 2.012409 4.567578 
1 1 1    9   27    5 o   96.222   1.6660   92.278   3.1710   90.027   4.1633   95.388   4.8936   94.838   2.1949   97.607   2.5068 -2.768959 3.331925 
1 1 1    9   27    6 f   36.179   2.9261   13.344   2.0316   8.8802   2.8128   18.211   2.9375   29.734   4.7301   42.625   3.4458 -12.89104 5.852107 
1 1 1    9   27    7 o   80.906   1.4728   64.641   2.3458   70.298   3.7183   60.902   3.0234   83.802   2.2185   78.010   1.9378 5.792168 2.945644 
1 1 1    9   27    8 f   63.408   2.7244   40.715   3.3360   38.778   5.4128   41.902   4.2362   62.154   4.3544   64.662   3.2757 -2.508057 5.448899 
1 1 1    9   27    9 f  131.196   1.8813  172.650   4.7415  171.350   7.8769  173.389   5.9378  130.781   3.0115  131.610   2.2558 -0.8282928 3.762666 
1 1 1    9   27   10 o   83.417   2.4654   72.293   3.8661   61.736   6.4360   78.252   4.8358   78.440   4.1025   88.394   2.7354 -9.954033 4.930795 
1 1 1    9   27   11 o   60.571   3.5861   35.811   3.7264   38.984   7.7085   34.843   4.2568   62.193   6.1972   58.949   3.6105 3.243584 7.172272 
1 1 1    9   27   12 o  117.666   1.9786  141.087   4.4694  129.673   7.2784  147.996   5.6629  113.749   3.1993  121.583   2.3288 -7.833557 3.957138 
1 1 1    9   27   13 o  145.568   1.9071  212.451   5.3081  211.579   8.9192  212.929   6.6052  145.301   3.0692  145.835   2.2646 -0.5342560 3.814273 
1 1 1    9   27   14 o  133.325   2.1248  178.135   5.6626  178.507   8.1478  177.789   7.8753  133.455   3.0527  133.196   2.9563 0.2592621 4.249505 
1 1 1    9   27   15 o   42.973   4.0761   17.765   3.2512   20.929   6.0100   16.456   3.8657   45.497   6.6049   40.449   4.7786 5.048180 8.152245 
1 1 1    9   27   16 o  183.086   1.9919  337.002   7.1971  328.870   11.047  342.999   9.4869  181.128   3.0494  185.044   2.5634 -3.915710 3.983740 
1 1 1    9   27   17 o   17.365   5.3543  -1.0260   3.5435  -3.7008   5.6706   0.6876   4.5388   16.675   7.6063   18.055   7.5378 -1.379450 10.70862 
1 1 1    9   27   18 f   97.504   2.3535   94.274   4.4026   99.268   7.4380   91.580   5.4622   99.426   3.7405   95.581   2.8574 3.844589 4.707004 
1 1 1    9   27   19 f   49.554   4.4657   27.425   3.8091   19.693   6.5794   31.323   4.6715   43.298   7.8900   55.809   4.1853 -12.51071 8.931335 
1 1 1    9   27   20 o   53.395   3.7435   28.962   3.8146   28.190   6.3927   29.389   4.7536   52.760   6.0584   54.031   4.3990 -1.271069 7.486972 
1 1 1    9   27   21 o   99.625   2.4662   99.720   4.6837   99.437   7.9220   99.872   5.8074   99.455   3.9827   99.795   2.9097 -0.3403931 4.932382 
1 1 1    9   27   22 o   70.882   3.3969   51.189   4.7255   47.333   7.2654   54.016   6.2211   68.485   5.3044   73.280   4.2448 -4.795212 6.793719 
1 1 1    9   27   23 o   78.850   3.1962   62.690   5.0310   62.996   7.3500   62.421   6.9009   79.011   4.6513   78.689   4.3849 0.3222504 6.392331 
1 1 1    9   27   24 f   25.333   6.2057   5.7404   3.6657   7.3815   6.3717   4.9285   4.4817   27.688   9.5137   22.977   7.9708 4.710339 12.41146 
1 1 1    9   27   25 o   35.596   5.5819   13.594   3.7643   12.179   6.4722   14.317   4.6275   33.686   9.3048   37.507   6.1688 -3.821751 11.16390 
1 1 1    9   27   26 o   44.909   5.7705   20.265   4.2247   23.006   9.1104   19.514   4.7684   45.964   10.180   43.854   5.4367 2.110455 11.54109 
1 1 1    9   27   27 o   42.473   4.6403   18.451   3.9409   18.951   5.5922   17.957   5.5545   43.055   6.4943   41.891   6.6297 1.164261 9.280532 
1 1 1    9   27   28 o   48.101   4.2294   23.444   4.0507   26.680   6.0201   20.766   5.4756   51.126   5.8875   45.076   6.0737 6.050541 8.458848 
1 1 1    9   27   29 o  120.790   2.5118  144.984   5.7962  154.825   9.9120  139.869   7.1451  123.707   4.0062  117.872   3.0309 5.834908 5.023549 
1 1 1    9   27   30 o   43.887   4.4975   19.924   3.9454   20.859   5.6733   19.049   5.4905   44.893   6.3188   42.882   6.4018 2.010429 8.995003 
1 1 1    9   27   31 o  106.196   2.6875  113.658   5.6123  110.722   7.2589  118.021   8.8491  104.623   3.4691  107.770   4.1056 -3.147110 5.374968 
1 1 1    9   27   32 o   96.339   2.5115   94.228   4.8220   92.115   7.0761   96.061   6.5887   95.268   3.7138   97.409   3.3820 -2.141380 5.022942 
1 1 1    9   27   33 o   34.442   5.7108   13.507   3.8658   11.801   5.7727   14.894   5.2054   32.148   8.7470   36.736   7.3445 -4.587997 11.42159 
1 1 1    9   27   34 o   42.668   6.2828   19.805   4.8138   18.783   5.6665   22.453   9.1245   42.016   6.7432   43.321   10.603 -1.304173 12.56554 
1 1 1    9   27   35 o   63.239   3.6636   42.081   4.5834   45.208   6.2123   38.347   6.7898   66.070   4.7013   60.407   5.6200 5.663456 7.327148 
1 1 1    9   27   36 o   20.903   6.3875   1.1556   4.8754   0.4476   7.3330   1.7164   6.5270   20.917   9.1704   20.889   8.8940 0.2717018E-01 12.77501 
1 1 1    9   27   37 o   17.579   5.9891  -6.8235   5.3400  -8.3282   10.540  -6.3038   6.1937   19.893   9.5035   15.266   7.2911 4.627000 11.97816 
1 1 1    9   27   38 o   23.612   10.366   0.0000   0.0000  ?   ?    2.6017   9.3958  ?   ?    23.612   10.366      ?      ? 
1 1 1    9   27   39 o   32.284   7.4944   13.901   6.3413   5.0673   9.3318   21.480   8.6437   24.634   10.566   39.933   10.631 -15.29920 14.98874 
1 1 1    9   27   40 o   28.324   7.8748   10.962   6.6353   14.218   9.4655   7.8160   9.3041   30.864   11.482   25.784   10.780 5.079687 15.74956 
1 1 1    9   27   41 o   24.975   7.4967   7.0856   6.5049   6.4362   8.8466   7.8500   9.5979   24.380   10.367   25.570   10.832 -1.190033 14.99343 
1 1 1    9   27   42 o   21.762   6.9160   2.2994   6.3248   4.6228   9.0308   0.0625   8.8610   23.060   10.143   20.465   9.4044 2.595226 13.83201 
1 1 1    9   27   43 o   17.483   6.0060  -7.7716   6.5874 -10.4966   9.2117  -4.9197   9.4239   16.507   8.1125   18.460   8.8587 -1.952747 12.01200 
1 1 1    9   28    0 o  150.717   1.8799  227.391   5.6558  230.230   8.2251  224.845   7.7896  151.604   2.7146  149.830   2.6013 0.000000 0.000000 
1 1 1    9   28    1 o  295.416   1.8127  875.029   10.656  885.962   14.411  861.844   15.827  297.475   2.4223  293.357   2.6975 4.118500 3.625461 
1 1 1    9   28    2 o  140.576   1.5073  197.862   4.2114  197.197   6.3137  198.396   5.6525  140.355   2.2492  140.796   2.0073 -0.4404449 3.014678 
1 1 1    9   28    3 o  148.801   1.4944  222.051   4.4331  215.500   6.4796  227.816   6.0784  146.727   2.2081  150.874   2.0144 -4.146744 2.988860 
1 1 1    9   28    4 f  223.370   1.8984  499.719   8.4284  500.136   11.311  499.199   12.638  223.493   2.5306  223.247   2.8304 0.2456207 3.796721 
1 1 1    9   28    5 o  138.321   1.3178  191.454   3.6455  192.550   5.1756  190.375   5.1355  138.714   1.8656  137.928   1.8617 0.7854614 2.635564 
1 1 1    9   28    6 o  160.178   1.3130  256.740   4.2062  255.848   5.9221  257.648   5.9752  159.898   1.8518  160.458   1.8619 -0.5606079 2.626033 
1 1 1    9   28    7 o  464.710   2.9170  2167.04   25.976  2166.76   43.468  2167.19   32.397  464.459   4.6795  464.961   3.4839 -0.5019531 5.833929 
1 1 1    9   28    8 o  212.693   1.9818  453.796   8.3012  449.132   12.883  457.107   10.855  211.726   3.0425  213.659   2.5403 -1.932739 3.963519 
1 1 1    9   28    9 o  320.505   2.8664  1020.17   15.183  1049.86   32.695  1012.01   17.144  323.135   5.0590  317.875   2.6966 5.260345 5.732800 
1 1 1    9   28   10 o   40.610   5.3679   22.219   3.5142   8.2875   7.0275   26.865   4.0580   29.478   9.9941   51.742   3.9214 -22.26418 10.73586 
1 1 1    9   28   11 o   86.797   3.2770   74.252   4.4060   78.062   10.393   73.417   4.8648   87.991   5.9059   85.602   2.8415 2.388992 6.553961 
1 1 1    9   28   12 o   32.763   5.1911   11.586   3.2708   9.1692   5.4824   12.922   4.0756   29.721   8.6831   35.804   5.6916 -6.082548 10.38226 
1 1 1    9   28   13 o  153.303   2.3204  235.454   7.0827  233.491   9.5567  237.845   10.550  152.613   3.1310  153.992   3.4254 -1.378677 4.640757 
1 1 1    9   28   14 o   92.037   2.4499   84.911   4.4369   85.322   6.9321   84.626   5.7746   92.200   3.7593   91.874   3.1427 0.3262253 4.899886 
1 1 1    9   28   15 o  161.279   1.9969  261.150   6.3542  257.719   9.7917  263.646   8.3515  160.333   3.0536  162.225   2.5740 -1.892517 3.993726 
1 1 1    9   28   16 o   60.243   3.2084   35.175   3.7350   41.645   6.3299   31.719   4.6261   64.305   4.9218   56.180   4.1172 8.124893 6.416809 
1 1 1    9   28   17 o  108.949   2.1531  120.128   4.5419  114.573   7.3246  123.599   5.7893  106.841   3.4278  111.056   2.6065 -4.215118 4.306221 
1 1 1    9   28   18 o   41.958   4.9850   19.932   3.6948   13.630   6.2203   23.367   4.5929   35.760   8.7556   48.155   4.7688 -12.39562 9.970084 
1 1 1    9   28   19 o  122.651   2.1655  151.537   5.0679  148.850   8.5222  153.007   6.3037  121.745   3.5000  123.556   2.5509 -1.811302 4.330979 
1 1 1    9   28   20 o  111.883   2.9543  120.996   5.2859  134.140   12.110  117.902   5.8751  115.311   5.2512  108.455   2.7085 6.855537 5.908560 
1 1 1    9   28   21 o  146.801   2.1606  213.434   6.1775  228.204   10.087  204.570   7.8145  150.764   3.3453  142.838   2.7354 7.926544 4.321276 
1 1 1    9   28   22 f  104.240   3.4008  106.937   6.6202  102.181   7.9574  117.630   11.932  100.742   3.9494  107.737   5.5374 -6.995804 6.801541 
1 1 1    9   28   23 o   32.822   5.9284   11.643   3.7501   10.626   6.6117   12.125   4.5534   31.774   9.5985   33.871   6.9607 -2.096710 11.85675 
1 1 1    9   28   24 o   57.710   3.5705   31.153   3.8942   41.820   7.0585   26.486   4.6690   64.208   5.4966   51.211   4.5586 12.99693 7.140933 
1 1 1    9   28   25 o   88.797   3.3145   77.782   4.7440   83.040   10.647   76.479   5.2992   90.344   5.8925   87.251   3.0367 3.092575 6.629005 
1 1 1    9   28   26 o   87.850   2.7401   76.685   4.5351   81.101   7.9673   74.568   5.5159   89.583   4.4469   86.116   3.2026 3.466278 5.480100 
1 1 1    9   28   27 o   98.276   2.5653   99.193   4.7313   91.837   8.0941  103.010   5.8313   95.312   4.2461  101.240   2.8799 -5.927452 5.130624 
1 1 1    9   28   28 o   70.105   3.1800   50.851   4.3556   39.456   6.2699   61.480   6.0552   62.234   5.0373   77.977   3.8827 -15.74225 6.360012 
1 1 1    9   28   29 o   88.106   2.5335   78.275   4.4471   80.984   6.6308   76.060   5.9954   89.454   3.7063   86.759   3.4552 2.694382 5.067007 
1 1 1    9   28   30 o   30.252   6.4619   10.265   4.4037   12.898   5.7030   6.3773   6.9304   34.133   8.3998   26.371   9.8219 7.762848 12.92388 
1 1 1    9   28   31 o   82.436   2.7495   69.393   4.5095   64.580   6.5657   73.691   6.2045   79.635   4.1223   85.237   3.6396 -5.601540 5.499093 
1 1 1    9   28   32 o   44.522   4.4467   20.853   3.9402   21.002   5.8713   20.731   5.3148   44.558   6.5885   44.485   5.9736 0.7209778E-01 8.893376 
1 1 1    9   28   33 o   29.749   6.6871   9.9819   4.3673   10.005   5.4344   9.9408   7.3388   29.696   8.6351   29.802   10.213 -0.1058559 13.37426 
1 1 1    9   28   34 o   53.906   5.2915   34.396   4.8393   38.514   5.8789   25.741   8.5231   60.915   4.8255   46.896   9.4188 14.01905 10.58292 
1 1 1    9   28   35 o   75.815   3.5831   60.263   5.3963   56.497   7.9356   63.503   7.3599   73.383   5.4070   78.247   4.7030 -4.864685 7.166130 
1 1 1    9   28   36 o   29.589   9.7088   0.0000   0.0000  ?   ?    10.659   6.6320  ?   ?    29.589   9.7088      ?      ? 
1 1 1    9   28   37 o   57.981   6.5736   48.285   6.1547   22.075   10.576   61.707   7.5683   39.547   12.179   76.415   4.9521 -36.86794 13.14728 
1 1 1    9   28   38 o   23.791   7.2693   1.8190   6.7174   9.7735   9.7403  -5.3961   9.2765   28.276   11.334   19.306   9.1053 8.970369 14.53861 
1 1 1    9   28   39 o   20.991   6.7507   0.2299   6.2076   0.2411   9.0362   0.2199   8.5422   21.205   9.6535   20.777   9.4392 0.4279537 13.50141 
1 1 1    9   28   40 o   39.713   7.5929   22.718   6.9844   10.877   9.5552   36.303   10.235   27.766   11.186   51.660   10.270 -23.89419 15.18580 
1 1 1    9   28   41 o   21.488   6.6999  -2.2324   6.4732   10.940   9.0979 -15.7372   9.2121   27.550   10.988   15.426   7.6690 12.12382 13.39978 
1 1 1    9   28   42 o   48.053   7.2912   32.647   6.8006   30.215   9.8635   34.850   9.3890   45.219   10.997   50.888   9.5768 -5.668289 14.58235 
1 1 1    9   29    0 o   27.645   6.5686   10.024   3.2679   10.979   4.4235   8.8772   4.8486   30.012   8.5166   25.277   10.003 0.000000 0.000000 
1 1 1    9   29    1 o  135.967   1.3769  184.860   3.7281  186.644   5.5472  183.391   5.0347  136.560   2.0310  135.374   1.8596 1.186020 2.753746 
1 1 1    9   29    2 o  127.962   1.6084  164.109   3.9036  163.310   6.6725  164.525   4.8133  127.703   2.6125  128.221   1.8770 -0.5179291 3.216838 
1 1 1    9   29    3 o  105.615   1.4465  111.192   3.0395  115.852   4.5754  107.511   4.0664  107.584   2.1264  103.646   1.9617 3.938110 2.893087 
1 1 1    9   29    4 o  164.227   1.5325  268.786   5.0053  259.439   6.6846  280.716   7.5517  160.998   2.0760  167.456   2.2548 -6.458054 3.064969 
1 1 1    9   29    5 o  292.038   2.0711  853.179   11.466  858.429   19.672  850.477   14.111  292.632   3.3612  291.445   2.4209 1.187317 4.142272 
1 1 1    9   29    6 o  253.708   1.8069  645.238   8.8836  642.076   14.462  647.154   11.258  253.162   2.8562  254.253   2.2140 -1.091354 3.613788 
1 1 1    9   29    7 o  110.423   1.4502  120.616   3.1418  129.225   5.0232  115.084   4.0266  113.613   2.2106  107.234   1.8775 6.379204 2.900347 
1 1 1    9   29    8 o  108.393   2.5167  116.891   4.9752  120.178   9.2221  115.541   5.9088  109.394   4.2151  107.393   2.7510 2.000763 5.033411 
1 1 1    9   29    9 o  165.158   2.5303  274.315   8.2836  268.307   12.506  279.010   11.057  163.506   3.8245  166.810   3.3141 -3.304108 5.060644 
1 1 1    9   29   10 o   20.146   5.6564   2.2677   3.3570   1.4828   5.4302   2.7533   4.2710   20.355   8.3461   19.938   7.6368 0.4172382 11.31276 
1 1 1    9   29   11 o  229.505   2.7757  534.922   10.785  517.312   22.097  540.428   12.356  226.751   4.8725  232.259   2.6601 -5.508270 5.551316 
1 1 1    9   29   12 o   94.445   2.3870   88.943   4.4233   92.123   7.0235   86.852   5.6945   95.811   3.6653   93.079   3.0589 2.731491 4.774050 
1 1 1    9   29   13 o  140.021   2.3593  195.330   6.5589  186.328   8.6849  207.278   10.006  136.311   3.1857  143.731   3.4809 -7.420151 4.718592 
1 1 1    9   29   14 o  112.427   2.1422  125.875   4.6178  129.758   7.7753  123.759   5.7397  113.716   3.4188  111.138   2.5823 2.577873 4.284390 
1 1 1    9   29   15 o   58.352   3.3047   32.798   3.7338   40.266   6.3162   28.787   4.6292   63.208   4.9963   53.496   4.3266 9.712143 6.609316 
1 1 1    9   29   16 o   81.018   2.6818   67.532   4.1325   60.532   6.8158   71.601   5.1967   77.553   4.3943   84.484   3.0755 -6.931580 5.363663 
1 1 1    9   29   17 o  155.117   2.0860  239.671   6.3670  250.446   10.035  232.412   8.2371  157.977   3.1762  152.256   2.7050 5.720520 4.171976 
1 1 1    9   29   18 o  120.248   2.2120  142.357   5.0447  153.495   8.7841  136.876   6.1623  123.636   3.5524  116.860   2.6366 6.775826 4.423955 
1 1 1    9   29   19 o  190.651   2.1332  366.793   8.0287  349.511   12.222  379.910   10.648  186.627   3.2745  194.676   2.7349 -8.049164 4.266388 
1 1 1    9   29   20 o   45.059   5.1947   21.223   4.5303   18.555   6.5358   23.690   6.2851   41.862   8.0953   48.257   6.5120 -6.395500 10.38948 
1 1 1    9   29   21 o  127.734   2.2285  160.231   5.3592  174.554   9.4931  153.530   6.4928  131.747   3.6028  123.722   2.6240 8.025024 4.457043 
1 1 1    9   29   22 o   67.332   3.5728   46.219   4.7680   42.258   7.0325   49.588   6.4864   64.580   5.4448   70.084   4.6276 -5.503838 7.145620 
1 1 1    9   29   23 o  113.751   2.8521  131.304   5.4630  128.757   11.311  132.079   6.2391  112.783   5.0143  114.719   2.7193 -1.936150 5.704165 
1 1 1    9   29   24 o  106.491   2.4173  115.859   4.8992  108.048   8.1642  120.254   6.1245  103.538   3.9426  109.443   2.7980 -5.904678 4.834588 
1 1 1    9   29   25 o   56.308   3.8320   31.719   4.0435   33.641   7.1773   30.825   4.8941   57.390   6.2531   55.225   4.4311 2.165623 7.663906 
1 1 1    9   29   26 o   34.990   5.9978   13.232   3.9387   13.050   7.0626   13.314   4.7452   34.586   9.7764   35.395   6.9509 -0.8090477 11.99554 
1 1 1    9   29   27 o   40.286   5.0021   15.904   3.7793   21.061   6.7035   13.501   4.5759   44.954   7.4560   35.618   6.6702 9.335503 10.00419 
1 1 1    9   29   28 o   35.755   6.7066   9.2363   4.0373   25.416   10.013   6.0950   4.4119   47.228   10.826   24.282   7.9187 22.94533 13.41313 
1 1 1    9   29   29 o   32.708   5.8924   11.274   3.6680   13.603   6.5309   10.201   4.4332   34.842   9.2252   30.573   7.3334 4.268267 11.78488 
1 1 1    9   29   30 o   88.638   2.8972   79.885   5.0384   79.446   6.5163   80.538   7.9450   88.487   3.6821   88.789   4.4741 -0.3011703 5.794428 
1 1 1    9   29   31 o   31.518   5.8774   11.319   3.7988   9.2802   5.5285   13.142   5.2287   28.742   8.7961   34.293   7.7977 -5.551241 11.75484 
1 1 1    9   29   32 o   89.915   3.8332   82.486   6.8932   82.486   6.8932  ?   ?    89.915   3.8332  ?   ?       ?      ? 
1 1 1    9   29   33 o   45.801   5.6015   23.145   4.6959   22.648   5.7342   24.156   8.1824   46.157   6.2117   45.445   9.3231 0.7114105 11.20297 
1 1 1    9   29   34 f   68.935   3.8582   50.156   5.2311   47.917   8.0467   51.794   6.8842   67.270   5.9809   70.600   4.8755 -3.330635 7.716342 
1 1 1    9   29   35 o   21.189   8.7659   0.0000   0.0000  ?   ?    2.9782   6.0516  ?   ?    21.189   8.7659      ?      ? 
1 1 1    9   29   36 o   71.338   5.3061   0.0000   0.0000  ?   ?    54.193   7.5705  ?   ?    71.338   5.3061      ?      ? 
1 1 1    9   29   37 o   45.114   8.1209   27.714   7.3490   30.971   10.843   24.947   9.9945   47.668   11.491   42.559   11.478 5.108902 16.24181 
1 1 1    9   29   38 o   24.787   7.2812   3.8986   6.6040  -5.3595   9.2752   13.418   9.4050   19.003   9.0222   30.571   11.431 -11.56726 14.56233 
1 1 1    9   29   39 o   26.924   7.3735   7.5066   6.3185   17.819   9.3735  -1.0811   8.5540   33.962   11.542   19.886   9.1789 14.07594 14.74707 
1 1 1    9   29   40 o   31.323   8.0742   15.195   6.5836   17.256   9.6029   13.367   9.0435   32.936   11.644   29.709   11.189 3.226492 16.14842 
1 1 1    9   29   41 o   28.443   7.9124   11.991   6.7248   8.3183   9.3580   15.913   9.6702   25.494   10.743   31.391   11.620 -5.896414 15.82480 
1 1 1    9   29   42 o   23.373   7.0970   6.8381   6.2401   1.1539   8.7970   12.595   8.8529   19.826   9.2111   26.919   10.799 -7.092964 14.19403 
1 1 1    9   30    0 f  131.285   1.8923  172.428   4.9509  176.536   7.3074  168.943   6.7313  132.721   2.7556  129.848   2.5943 0.000000 0.000000 
1 1 1    9   30    1 o   69.282   1.8147   48.041   2.5123   50.979   3.6020   45.259   3.5058   71.345   2.5243   67.220   2.6077 4.125389 3.629366 
1 1 1    9   30    2 o  170.577   1.4908  292.074   5.0088  286.587   7.7530  296.005   6.5621  169.182   2.2913  171.972   1.9079 -2.790726 2.981644 
1 1 1    9   30    3 f   27.867   3.8713   8.1204   2.1081   12.217   3.0573   4.4077   2.9107   34.871   4.3838   20.864   6.3819 14.00693 7.742530 
1 1 1    9   30    4 o   99.144   1.5015   98.452   2.9743   97.254   4.2896   99.561   4.1277   98.560   2.1761   99.728   2.0695 -1.167946 3.003048 
1 1 1    9   30    5 o  197.175   1.4821  389.024   5.8199  391.188   8.6477  387.233   7.8685  197.666   2.1875  196.684   2.0003 0.9825287 2.964136 
1 1 1    9   30    6 o  132.211   1.5537  175.766   3.9768  178.087   5.0457  171.960   6.4615  133.389   1.8913  131.033   2.4656 2.356033 3.107457 
1 1 1    9   30    7 o  199.066   1.6303  396.677   6.0831  397.198   10.662  396.426   7.4068  199.115   2.6774  199.016   1.8609 0.9893799E-01 3.260591 
1 1 1    9   30    8 o  141.829   1.9402  203.736   5.2823  193.536   8.6866  209.720   6.6540  138.941   3.1260  144.718   2.2989 -5.776993 3.880342 
1 1 1    9   30    9 o  138.376   1.9423  193.202   5.1888  186.614   8.4585  197.178   6.5703  136.434   3.0998  140.318   2.3412 -3.884735 3.884630 
1 1 1    9   30   10 o  106.846   2.5698   0.0000   0.0000  ?   ?   114.368   5.4915  ?   ?   106.846   2.5698      ?      ? 
1 1 1    9   30   11 o  149.620   2.0744  224.842   6.1954  211.728   8.8458  237.468   8.6797  145.316   3.0436  153.925   2.8195 -8.608963 4.148876 
1 1 1    9   30   12 o   66.358   3.6906   0.0000   0.0000  ?   ?    44.216   4.8981  ?   ?    66.358   3.6906      ?      ? 
1 1 1    9   30   13 o  121.012   2.1086  149.773   4.8920  135.964   7.9603  158.154   6.2013  116.386   3.4198  125.637   2.4680 -9.250702 4.217288 
1 1 1    9   30   14 o   47.358   3.8003   22.297   3.4818   24.002   5.7913   21.331   4.3573   48.703   5.9456   46.012   4.7349 2.690567 7.600578 
1 1 1    9   30   15 o   81.730   2.5496   67.174   4.0331   66.813   6.5831   67.390   5.1029   81.507   4.0383   81.953   3.1133 -0.4457932 5.099106 
1 1 1    9   30   16 o   90.413   2.4295   81.544   4.2080   83.875   7.0953   80.279   5.2263   91.354   3.8834   89.471   2.9207 1.882889 4.859098 
1 1 1    9   30   17 o  117.908   2.1341  138.514   4.7833  142.356   8.2008  136.533   5.8888  119.088   3.4432  116.729   2.5224 2.358894 4.268271 
1 1 1    9   30   18 o   51.498   4.2323   26.315   4.3019   30.434   6.7888   23.551   5.5608   54.770   6.1976   48.227   5.7653 6.543179 8.464575 
1 1 1    9   30   19 o   71.810   4.5611   54.066   5.7702   49.102   10.923   55.987   6.7958   69.134   7.8997   74.486   4.5619 -5.351952 9.122264 
1 1 1    9   30   20 o   46.873   4.8504   24.367   3.9873   18.433   6.8063   27.468   4.9200   41.587   8.4770   52.159   4.7163 -10.57193 9.700702 
1 1 1    9   30   21 f  109.476   2.5513  120.821   5.5625  117.724   8.1935  123.469   7.5759  108.138   3.7885  110.814   3.4183 -2.676117 5.102652 
1 1 1    9   30   22 o  134.216   2.6458  187.814   6.0047  169.244   12.086  193.900   6.9191  129.397   4.6701  139.035   2.4883 -9.638077 5.291592 
1 1 1    9   30   23 o   90.585   2.7376   82.771   4.6040   82.486   8.1999   82.902   5.5638   90.340   4.5383   90.830   3.0628 -0.4891357 5.475139 
1 1 1    9   30   24 o   22.551   6.1631   2.7271   3.7474   6.5574   6.7661   1.0324   4.5007   26.911   9.7475   18.191   7.5446 8.720230 12.32621 
1 1 1    9   30   25 o   78.167   2.8568   60.164   4.2205   66.582   7.4386   57.118   5.1253   81.042   4.5893   75.292   3.4036 5.750015 5.713691 
1 1 1    9   30   26 o   60.558   3.4717   37.471   3.9408   37.083   6.8720   37.662   4.8103   60.122   5.7150   60.995   3.9433 -0.8721771 6.943372 
1 1 1    9   30   27 o   67.194   3.3723   48.018   4.1353   40.949   7.2497   51.428   5.0346   63.070   5.7474   71.318   3.5297 -8.248238 6.744698 
1 1 1    9   30   28 o   39.409   5.2432   18.001   3.7401   12.760   6.3174   20.830   4.6409   33.762   9.1345   45.056   5.1502 -11.29350 10.48633 
1 1 1    9   30   29 o   48.869   3.9230   23.901   3.5501   26.785   6.5119   22.682   4.2347   50.628   6.4312   47.111   4.4944 3.517090 7.845971 
1 1 1    9   30   30 o   65.224   3.6993   44.274   4.7772   36.951   6.6992   51.850   6.8142   59.533   5.6264   70.914   4.8045 -11.38112 7.398645 
1 1 1    9   30   31 o   23.271   6.2230   4.4488   4.1704   1.0339   6.0221   7.5955   5.7808   19.993   8.5287   26.549   9.0644 -6.556494 12.44593 
1 1 1    9   30   32 o   42.181   6.2032   19.050   4.7456   16.467   5.6564   25.189   8.7205   38.258   7.6630   46.104   9.7568 -7.846138 12.40634 
1 1 1    9   30   33 o   20.736   5.9177  -0.3510   4.5289  -9.1366   6.5397   7.7459   6.2781   14.821   7.1713   26.651   9.4154 -11.82973 11.83546 
1 1 1    9   30   34 o   27.146   6.8228   8.4288   4.6383   9.0242   7.0343   7.9707   6.1695   27.847   9.9534   26.445   9.3345 1.401815 13.64565 
1 1 1    9   30   35 o   45.110   6.8049   0.0000   0.0000  ?   ?    22.512   6.1394  ?   ?    45.110   6.8049      ?      ? 
1 1 1    9   30   36 o   32.271   7.7173   12.779   5.4197   17.408   10.505   11.101   6.3267   34.816   12.191   29.727   9.4658 5.088814 15.43467 
1 1 1    9   30   37 o   29.047   7.8973   11.249   6.7366   6.5510   9.8274   15.413   9.2524   25.528   10.893   32.567   11.438 -7.038414 15.79465 
1 1 1    9   30   38 o   19.936   6.5299  -2.8473   6.3723   3.3678   9.1321  -8.7456   8.8962   22.711   10.071   17.160   8.3149 5.550837 13.05990 
1 1 1    9   30   39 o   23.321   7.2365   4.3058   6.5879   7.4129   9.2798   1.1487   9.3541   25.123   10.647   21.519   9.8032 3.604031 14.47290 
1 1 1    9   30   40 o   20.955   6.7248   0.4839   6.2608  -4.3438   8.8266   5.3722   8.8818   18.479   8.7865   23.431   10.183 -4.952389 13.44967 
1 1 1    9   30   41 o   21.235   6.8738   2.0820   6.6886  -1.8258   9.2940   6.2804   9.6333   19.230   9.0831   23.240   10.320 -4.009947 13.74764 
1 1 1    9   31    0 o  207.566   2.3152  432.124   9.2869  430.315   15.201  433.201   11.730  207.161   3.6716  207.970   2.8214 0.000000 0.000000 
1 1 1    9   31    1 o   93.971   1.8184   87.210   3.2241   92.186   5.6500   84.808   3.9261   95.905   2.9456   92.037   2.1329 3.868134 3.636760 
1 1 1    9   31    2 o   77.342   1.7635   59.676   2.7143   62.211   4.0789   57.662   3.6364   78.805   2.5880   75.879   2.3962 2.926292 3.526939 
1 1 1    9   31    3 o   26.100   3.9330   6.0090   2.3965  -0.0732   3.1513   14.351   3.6905   14.436   6.1642   37.764   4.8862 -23.32820 7.865919 
1 1 1    9   31    4 o  196.136   1.4242  385.087   5.5865  391.549   7.9288  378.716   7.8725  197.771   2.0046  194.501   2.0238 3.269867 2.848480 
1 1 1    9   31    5 o   60.034   2.4105   36.914   2.7380   33.710   4.5930   38.681   3.4102   57.938   3.9638   62.131   2.7444 -4.193226 4.821099 
1 1 1    9   31    6 o  229.707   1.6883  529.699   7.5910  534.532   9.8020  522.458   11.999  231.057   2.1211  228.357   2.6272 2.699783 3.376577 
1 1 1    9   31    7 o   22.488   4.4335   5.1846   2.0678   6.1233   3.0956   4.4282   2.7787   24.166   6.3297   20.810   6.2097 3.356037 8.867067 
1 1 1    9   31    8 o  182.200   1.9548  334.251   7.0497  321.223   10.653  344.403   9.4035  178.994   2.9757  185.406   2.5359 -6.411636 3.909677 
1 1 1    9   31    9 o   21.267   5.5008   2.6002   3.2004   6.8259   5.0453  -0.2449   4.1399   26.178   8.4649   16.356   7.0271 9.822760 11.00156 
1 1 1    9   31   10 o  113.227   3.0912  135.249   5.2363  119.588   12.345  138.685   5.7822  108.801   5.6731  117.652   2.4573 -8.850586 6.182478 
1 1 1    9   31   11 o   56.382   3.4055   31.489   3.7047   34.071   6.2101   30.063   4.6161   58.096   5.3446   54.668   4.2219 3.428024 6.811018 
1 1 1    9   31   12 o  142.009   2.2241  202.209   6.2942  204.024   9.3237  200.690   8.5316  142.574   3.2698  141.443   3.0159 1.130783 4.448263 
1 1 1    9   31   13 o  183.252   1.9527  337.694   6.8976  332.956   11.347  340.471   8.6867  182.164   3.1145  184.341   2.3561 -2.176834 3.905360 
1 1 1    9   31   14 o   94.031   2.6738   88.632   5.0204   92.269   7.3552   85.459   6.8696   95.826   3.8378   92.235   3.7239 3.591103 5.347562 
1 1 1    9   31   15 o  112.648   2.3434  125.267   5.1516  136.587   8.3953  118.430   6.5243  116.628   3.5992  108.668   3.0019 7.959961 4.686747 
1 1 1    9   31   16 o  144.609   2.1184  210.649   6.0497  204.351   9.2463  215.364   7.9997  142.671   3.2405  146.548   2.7294 -3.877487 4.236743 
1 1 1    9   31   17 o   18.453   5.7167  -2.6572   4.2801  -7.4371   6.0862   2.0199   6.0204   15.305   7.2863   21.601   8.8109 -6.295739 11.43339 
1 1 1    9   31   18 o  126.950   2.2587  161.263   5.6609  165.609   8.7887  158.182   7.4006  128.364   3.4233  125.535   2.9476 2.829330 4.517488 
1 1 1    9   31   19 o   65.184   3.1381   43.926   3.8568   39.524   6.4812   46.340   4.7990   62.487   5.1860   67.881   3.5349 -5.393410 6.276158 
1 1 1    9   31   20 f   65.963   3.3065   45.784   4.0661   38.535   6.8389   49.747   5.0570   61.616   5.5496   70.310   3.5962 -8.694008 6.612936 
1 1 1    9   31   21 o  121.941   3.0199  148.083   6.6153  154.613   12.612  145.606   7.7698  123.532   5.1049  120.351   3.2280 3.181641 6.039825 
1 1 1    9   31   22 o  145.250   2.0689  211.939   5.6982  211.963   9.7535  211.926   7.0210  145.150   3.3598  145.350   2.4152 -0.1993866 4.137799 
1 1 1    9   31   23 o   84.183   2.7206   72.340   4.3739   68.534   7.2653   74.503   5.4778   82.310   4.4134   86.056   3.1827 -3.746330 5.441262 
1 1 1    9   31   24 o   67.580   3.4345   48.526   4.2399   40.877   7.3971   52.269   5.1742   63.186   5.8534   71.974   3.5945 -8.787838 6.868985 
1 1 1    9   31   25 o   27.787   6.1075   7.4069   3.6079   11.360   6.3362   5.5103   4.3889   32.129   9.3182   23.446   7.8980 8.682720 12.21509 
1 1 1    9   31   26 o   51.797   3.8557   26.744   3.7826   30.073   6.6511   25.152   4.5988   53.921   6.1675   49.674   4.6289 4.246475 7.711375 
1 1 1    9   31   27 o   73.999   3.9296   57.482   4.5049   54.790   10.295   58.119   5.0101   72.181   7.1310   75.817   3.3041 -3.635620 7.859268 
1 1 1    9   31   28 o   73.326   2.9532   55.779   4.1044   51.562   6.8691   58.120   5.1186   70.892   4.8448   75.760   3.3782 -4.868088 5.906300 
1 1 1    9   31   29 o   34.501   5.8762   15.824   5.1968   24.021   6.1615  -4.3792   9.6731   47.660   6.4640   21.341   9.8150 26.31931 11.75234 
1 1 1    9   31   30 o   80.120   2.9480   65.502   4.6009   66.859   7.4247   64.657   5.8622   80.581   4.6069   79.660   3.6795 0.9214096 5.895982 
1 1 1    9   31   31 o   54.670   4.2408   31.467   4.6235   34.723   6.8233   28.702   6.2870   57.292   5.9548   52.048   6.0396 5.244469 8.481525 
1 1 1    9   31   32 o   30.741   6.9325   10.247   4.3086   13.178   8.7715   9.3146   4.9465   32.955   11.166   28.527   8.2201 4.428701 13.86505 
1 1 1    9   31   33 o   26.300   7.0963   7.2121   4.9950   8.3458   8.5383   6.6222   6.1588   27.669   10.752   24.931   9.2643 2.737774 14.19250 
1 1 1    9   31   34 o   36.638   6.5664   19.062   5.2867   7.3689   10.087   23.489   6.2074   27.143   11.279   46.133   6.7278 -18.98989 13.13280 
1 1 1    9   31   35 o   42.422   7.5960   0.0000   0.0000  ?   ?    20.897   6.2116  ?   ?    42.422   7.5960      ?      ? 
1 1 1    9   31   36 o   25.152   7.4653   5.0076   6.5775   11.988   9.8389  -0.6324   8.8443   29.503   11.526   20.800   9.4910 8.702879 14.93053 
1 1 1    9   31   37 o   40.629   8.1815   24.759   6.9697   24.744   9.8914   24.773   9.8223   40.565   11.603   40.694   11.538 -0.1283951 16.36307 
1 1 1    9   31   38 o   24.203   7.3212   5.8790   6.3973   2.8561   9.0373   8.9153   9.0572   22.228   9.9269   26.178   10.764 -3.949678 14.64248 
1 1 1    9   31   39 o   20.673   6.5690  -3.6657   6.3735   9.5725   9.1338 -16.2288   8.8979   26.398   10.824   14.948   7.4460 11.44958 13.13797 
1 1 1    9   31   40 o   17.344   5.9487  -7.1873   6.4309  -6.2342   8.9405  -8.2091   9.2570   17.512   8.4580   17.176   8.3671 0.3364792 11.89733 
1 1 1    9   32    0 o   29.196   6.2310   10.719   3.1926   9.3493   4.5756   12.018   4.4567   26.488   9.4795   31.903   8.0897 0.000000 0.000000 
1 1 1    9   32    1 o   30.195   4.3285   9.7049   2.5429   7.1226   3.7636   11.874   3.4492   26.060   7.0504   34.330   5.0237 -8.270102 8.657093 
1 1 1    9   32    2 o   96.703   1.5926   93.473   3.0682   91.667   4.1424   95.667   4.5668   95.676   2.1648   97.730   2.3364 -2.053932 3.185179 
1 1 1    9   32    3 o   69.558   2.2375   49.494   2.9544   51.829   3.6920   45.337   4.9263   71.920   2.5668   67.196   3.6656 4.724510 4.474916 
1 1 1    9   32    4 o  192.998   1.4994  371.493   5.7336  362.431   7.5661  383.717   8.7873  190.260   1.9884  195.735   2.2447 -5.474991 2.998707 
1 1 1    9   32    5 o  116.005   1.7172  135.142   3.9005  133.215   6.1586  136.433   5.0402  115.290   2.6709  116.719   2.1591 -1.429283 3.434470 
1 1 1    9   32    6 o   92.456   1.5632   85.644   2.8727   85.878   3.8570   85.353   4.3051   92.606   2.0825   92.306   2.3320 0.2999268 3.126456 
1 1 1    9   32    7 o  102.349   1.5234  104.920   3.1171  105.189   4.3524  104.637   4.4664  102.486   2.1234  102.212   2.1849 0.2739029 3.046739 
1 1 1    9   32    8 o   47.549   3.5261   21.470   3.1699   26.911   5.7011   19.035   3.8138   51.610   5.5232   43.488   4.3848 8.121754 7.052168 
1 1 1    9   32    9 o   64.266   2.8483   38.811   3.4253   49.338   6.3093   34.411   4.0788   69.995   4.5070   58.537   3.4839 11.45740 5.696516 
1 1 1    9   32   10 o   97.691   2.5496   95.744   4.9770   98.698   7.2257   93.078   6.8653   99.118   3.6450   96.265   3.5658 2.853600 5.099133 
1 1 1    9   32   11 o   73.716   2.9784   54.217   4.3607   58.310   6.6514   51.132   5.7750   76.120   4.3690   71.313   4.0491 4.807320 5.956790 
1 1 1    9   32   12 o   32.221   6.9831   10.265   4.4316   11.296   9.0544   9.9399   5.0819   33.781   11.344   30.661   8.1466 3.119776 13.96627 
1 1 1    9   32   13 o  103.679   2.4586  107.483   5.0223  110.489   7.8536  105.403   6.5327  104.867   3.7445  102.491   3.1870 2.375778 4.917149 
1 1 1    9   32   14 o  127.646   2.1814  163.107   5.4712  165.912   8.6130  161.210   7.0840  128.520   3.3508  126.772   2.7940 1.748360 4.362847 
1 1 1    9   32   15 o   79.819   3.0448   63.742   4.7452   66.443   7.6529   62.055   6.0482   81.118   4.7171   78.520   3.8513 2.597298 6.089664 
1 1 1    9   32   16 o  159.143   2.4210  254.337   7.6948  250.747   10.573  258.381   11.220  157.968   3.3464  160.319   3.4994 -2.350250 4.841952 
1 1 1    9   32   17 o  121.625   2.2083  150.180   5.1433  142.861   8.5062  154.399   6.4575  119.183   3.5685  124.068   2.6024 -4.885208 4.416667 
1 1 1    9   32   18 o   60.253   4.4822   34.111   4.3525   42.112   10.083   32.279   4.8252   63.940   7.8849   56.567   4.2650 7.373169 8.964445 
1 1 1    9   32   19 o  103.450   2.7865   0.0000   0.0000  ?   ?   107.435   5.7653  ?   ?   103.450   2.7865      ?      ? 
1 1 1    9   32   20 o   74.422   3.9158   51.998   5.3768   67.638   10.213   46.001   6.3242   81.408   6.2727   67.437   4.6890 13.97063 7.831517 
1 1 1    9   32   21 o   50.501   3.8393   24.320   3.6770   31.096   6.5814   21.245   4.4335   55.211   5.9602   45.790   4.8411 9.421368 7.678589 
1 1 1    9   32   22 o   45.908   4.3474   22.107   3.7157   20.063   6.4011   23.145   4.5632   44.054   7.2651   47.762   4.7770 -3.707455 8.694895 
1 1 1    9   32   23 o   78.342   2.8525   61.125   4.2786   65.595   7.2873   58.773   5.2855   80.367   4.5338   76.318   3.4628 4.049255 5.704913 
1 1 1    9   32   24 o   94.070   2.5770   89.102   4.5659   90.761   7.9523   88.286   5.5767   94.541   4.2057   93.599   2.9791 0.9423065 5.153931 
1 1 1    9   32   25 o   43.859   4.3692   18.805   3.6344   23.498   6.4828   16.653   4.3890   47.459   6.8298   40.258   5.4512 7.201607 8.738489 
1 1 1    9   32   26 o   27.868   5.8946   8.7056   3.4887   6.6383   6.2414   9.6451   4.2073   26.032   9.3685   29.704   7.1564 -3.671276 11.78912 
1 1 1    9   32   27 o   15.371   5.0510  -4.1052   3.7584  -5.6385   5.8418  -3.0224   4.9092   15.444   7.2668   15.298   7.0174 0.1462269 10.10199 
1 1 1    9   32   28 o   24.065   5.8528   6.1347   3.4359   3.9945   5.7667   7.3127   4.2781   22.403   8.8069   25.726   7.7109 -3.322813 11.70554 
1 1 1    9   32   29 o   27.182   6.1609   8.2056   3.7546   8.1395   5.9065   8.2504   4.8638   27.213   9.1623   27.151   8.2387 0.6278229E-01 12.32171 
1 1 1    9   32   30 o   32.770   5.4558   13.247   3.6428   7.0930   6.1598   16.557   4.5173   25.877   9.3077   39.663   5.6946 -13.78565 10.91154 
1 1 1    9   32   31 o   21.972   6.5007   2.8288   4.5317   1.4778   8.3148   3.3996   5.4051   22.746   9.8682   21.198   8.4649 1.547619 13.00137 
1 1 1    9   32   32 o   28.011   6.1893   9.9518   4.3412   1.0803   8.2703   13.326   5.1004   22.053   9.7032   33.968   7.6860 -11.91578 12.37851 
1 1 1    9   32   33 o   24.007   6.8460   4.8809   4.3849   7.5947   9.3012   4.1054   4.9721   26.938   10.964   21.075   8.2016 5.863560 13.69198 
1 1 1    9   32   34 o   24.307   9.0527   0.0000   0.0000  ?   ?    6.5471   5.8871  ?   ?    24.307   9.0527      ?      ? 
1 1 1    9   32   35 o   21.274   8.8461   0.0000   0.0000  ?   ?    3.6362   6.2122  ?   ?    21.274   8.8461      ?      ? 
1 1 1    9   32   36 o   18.803   6.2723  -6.7482   6.4095   2.5015   9.1614 -15.6163   8.9704   22.282   9.9717   15.324   7.6114 6.958180 12.54466 
1 1 1    9   32   37 o   36.238   8.0611   19.956   6.7268   14.653   9.2745   25.841   9.7712   30.895   11.390   41.580   11.410 -10.68432 16.12221 
1 1 1    9   32   38 o   32.807   8.0867   17.053   6.5655   19.128   9.2574   14.953   9.3127   34.824   11.471   30.790   11.402 4.033491 16.17342 
1 1 1    9   32   39 o   19.979   6.6344  -1.8130   6.8594  -5.7166   10.111   1.5153   9.3364   18.812   9.0636   21.147   9.6909 -2.335421 13.26883 
1 1 1    9   33    0 o  170.140   1.9932  290.191   6.7581  289.022   9.9391  291.195   9.2166  169.806   2.9285  170.473   2.7048 0.000000 0.000000 
1 1 1    9   33    1 o   97.989   1.5691   96.180   3.0751   96.130   4.3321   96.230   4.3657   97.964   2.2111   98.014   2.2271 -0.4972076E-01 3.138258 
1 1 1    9   33    2 o  210.355   1.6452  443.843   6.7978  446.144   8.8312  440.497   10.649  211.062   2.0921  209.647   2.5397 1.414902 3.290452 
1 1 1    9   33    3 o  146.281   1.3932  214.276   4.0760  215.058   5.7474  213.485   5.7813  146.551   1.9609  146.012   1.9797 0.5388947 2.786470 
1 1 1    9   33    4 o  171.821   1.4102  295.564   4.8452  291.701   6.7819  299.592   6.9245  170.675   1.9868  172.966   2.0017 -2.291306 2.820302 
1 1 1    9   33    5 o   98.103   1.5497   96.380   3.0400   95.160   4.2525   97.655   4.3475   97.469   2.1815   98.737   2.2016 -1.267967 3.099304 
1 1 1    9   33    6 o   86.236   1.6359   74.722   2.8125   80.479   3.9425   68.756   4.0135   89.635   2.1992   82.836   2.4226 6.799500 3.271896 
1 1 1    9   33    7 o  188.336   1.4841  355.092   5.5494  354.137   7.4097  356.312   8.3748  188.064   1.9700  188.607   2.2202 -0.5436707 2.968158 
1 1 1    9   33    8 o  115.565   2.2011  133.774   5.0061  135.066   7.8267  132.880   6.5124  116.006   3.3734  115.126   2.8284 0.8800201 4.402251 
1 1 1    9   33    9 o  228.058   2.8223  517.829   10.912  532.067   22.652  513.527   12.452  229.778   4.9291  226.339   2.7506 3.439133 5.644633 
1 1 1    9   33   10 o  188.958   1.9211  362.457   7.0064  339.961   11.332  376.378   8.9144  184.084   3.0780  193.831   2.2995 -9.746231 3.842121 
1 1 1    9   33   11 o   45.213   4.6683   20.802   4.2076   22.957   6.0040   18.721   5.8984   47.548   6.3135   42.878   6.8782 4.670914 9.336502 
1 1 1    9   33   12 o  147.753   2.0977  220.515   6.0914  211.320   9.4323  227.092   7.9781  145.038   3.2517  150.467   2.6511 -5.429916 4.195454 
1 1 1    9   33   13 o   91.859   2.4303   85.016   4.3111   84.037   7.0645   85.597   5.4419   91.374   3.8657   92.344   2.9465 -0.9694977 4.860611 
1 1 1    9   33   14 o  130.713   3.0647  167.843   6.4779  179.849   14.497  164.848   7.2410  133.255   5.4397  128.171   2.8247 5.083450 6.129370 
1 1 1    9   33   15 o   64.370   3.6025   43.447   4.4486   35.185   6.9326   49.231   5.8004   58.851   5.8899   69.889   4.1497 -11.03827 7.204925 
1 1 1    9   33   16 o   62.060   3.2701   38.855   3.9288   39.151   6.4273   38.678   4.9643   62.169   5.1692   61.951   4.0066 0.2182732 6.540140 
1 1 1    9   33   17 o   61.731   3.4073   40.137   3.9270   33.704   6.5802   43.695   4.8940   57.588   5.7132   65.875   3.7146 -8.287579 6.814622 
1 1 1    9   33   18 o   68.047   3.8134   0.0000   0.0000  ?   ?    46.654   5.1899  ?   ?    68.047   3.8134      ?      ? 
1 1 1    9   33   19 o  133.105   2.1518  174.335   5.2952  187.877   9.6853  168.561   6.3241  136.593   3.5453  129.617   2.4395 6.975250 4.303535 
1 1 1    9   33   20 o   95.533   2.6528   92.163   5.0467   90.808   7.4628   93.305   6.8505   94.844   3.9343   96.221   3.5598 -1.377159 5.305700 
1 1 1    9   33   21 o  141.087   2.0845  200.489   5.6332  199.555   9.4225  201.008   7.0274  140.706   3.3483  141.469   2.4837 -0.7623749 4.168925 
1 1 1    9   33   22 o   17.424   5.4828  -1.6961   3.5832   0.1832   6.3860  -2.5597   4.3289   20.247   8.7142   14.602   6.6565 5.645449 10.96568 
1 1 1    9   33   23 o   57.672   3.5257   33.952   3.8235   34.146   6.6518   33.856   4.6725   57.580   5.7761   57.764   4.0445 -0.1845055 7.051334 
1 1 1    9   33   24 o   24.445   6.1144   5.8643   3.5855   4.8859   6.5252   6.2875   4.2914   24.452   9.4203   24.437   7.7974 0.1585579E-01 12.22874 
1 1 1    9   33   25 o   51.495   3.7643   26.788   3.5849   28.757   6.5296   25.938   4.2892   52.547   6.2131   50.443   4.2516 2.104588 7.528529 
1 1 1    9   33   26 o   66.684   4.3955   50.032   4.4251   41.076   9.9703   52.229   4.9381   61.627   8.0893   71.742   3.4416 -10.11537 8.790932 
1 1 1    9   33   27 o   68.489   3.2518   48.341   4.3023   48.040   7.0396   48.520   5.4356   68.060   5.1716   68.917   3.9436 -0.8567886 6.503646 
1 1 1    9   33   28 o   81.342   3.2260   68.246   5.2479   68.965   7.4710   67.546   7.3733   81.762   4.5688   80.923   4.5558 0.8384399 6.452025 
1 1 1    9   33   29 f   65.077   3.2594   44.108   4.1443   42.104   6.5088   45.474   5.3746   63.576   5.1189   66.577   4.0363 -3.001255 6.518834 
1 1 1    9   33   30 o   51.038   5.6179   30.241   4.9826   26.211   8.9167   32.071   6.0082   46.838   9.8320   55.239   5.4383 -8.401688 11.23585 
1 1 1    9   33   31 o   23.226   6.5369   4.7701   4.0923   4.7874   8.4103   4.7647   4.6842   24.657   10.275   21.795   8.0833 2.862228 13.07374 
1 1 1    9   33   32 o   24.354   6.0001   6.7455   4.3313  -7.8418   9.4011   10.676   4.8801   18.725   8.9527   29.983   7.9909 -11.25744 12.00029 
1 1 1    9   33   33 o   65.148   4.2880   0.0000   0.0000  ?   ?    44.351   5.5871  ?   ?    65.148   4.2880      ?      ? 
1 1 1    9   33   34 o   49.410   6.5095   0.0000   0.0000  ?   ?    27.339   6.4326  ?   ?    49.410   6.5095      ?      ? 
1 1 1    9   33   35 o   46.821   7.1024   0.0000   0.0000  ?   ?    25.479   6.6509  ?   ?    46.821   7.1024      ?      ? 
1 1 1    9   33   36 o   21.118   8.7205   0.0000   0.0000  ?   ?    4.1613   5.9720  ?   ?    21.118   8.7205      ?      ? 
1 1 1    9   33   37 o   27.324   10.784   0.0000   0.0000  ?   ?    10.725   8.6794  ?   ?    27.324   10.784      ?      ? 
1 1 1    9   33   38 o   27.223   7.2750   8.3301   6.2965  -1.8737   8.5760   20.263   9.2742   19.076   8.9386   35.370   11.481 -16.29409 14.54997 
1 1 1    9   34    0 o  143.034   2.8713  198.112   6.7633  219.031   14.839  192.627   7.5983  147.443   5.0452  138.626   2.7430 0.000000 0.000000 
1 1 1    9   34    1 o  104.889   1.5389  109.904   3.2241  116.148   4.7041  104.373   4.4276  107.690   2.1841  102.087   2.1685 5.603249 3.077788 
1 1 1    9   34    2 o  188.157   1.6034  353.807   5.8935  350.917   7.5485  358.319   9.4320  187.207   2.0161  189.106   2.4938 -1.899658 3.206852 
1 1 1    9   34    3 o   52.861   2.3718   28.051   2.5067   28.379   3.5137   27.710   3.5773   53.179   3.3036   52.543   3.4042 0.6361885 4.743629 
1 1 1    9   34    4 o  151.315   1.4146  229.260   4.2803  229.284   6.0007  229.235   6.1073  151.325   1.9827  151.305   2.0182 0.1945496E-01 2.829189 
1 1 1    9   34    5 o   88.736   1.6388   79.137   2.8986   83.409   4.0137   74.481   4.1905   91.254   2.1992   86.217   2.4302 5.037338 3.277543 
1 1 1    9   34    6 o   85.371   1.6626   73.068   2.8360   74.116   3.9419   71.945   4.0834   86.010   2.2915   84.732   2.4096 1.277718 3.325227 
1 1 1    9   34    7 o   97.434   1.5320   95.099   2.9852   94.210   4.1983   96.008   4.2455   96.973   2.1646   97.894   2.1684 -0.9209137 3.063935 
1 1 1    9   34    8 o  143.444   1.9665  206.618   5.4149  205.778   9.0169  207.092   6.7719  143.150   3.1495  143.738   2.3556 -0.5888062 3.932973 
1 1 1    9   34    9 o   87.787   2.4246   77.813   4.1435   75.903   6.6291   79.037   5.3082   86.846   3.8166   88.729   2.9913 -1.883003 4.849145 
1 1 1    9   34   10 o   29.382   5.6284   9.5691   3.4598   6.1137   5.6711   11.618   4.3666   25.598   8.9580   33.167   6.8168 -7.568607 11.25673 
1 1 1    9   34   11 o   70.927   2.8761   50.035   3.9153   52.895   6.6126   48.491   4.8585   72.403   4.5665   69.451   3.4978 2.951088 5.752192 
1 1 1    9   34   12 o  112.790   2.1722  126.323   4.6779  132.534   7.9818  123.073   5.7733  114.812   3.4760  110.769   2.6060 4.042473 4.344450 
1 1 1    9   34   13 o   78.754   2.8781   61.422   4.4548   68.228   7.1218   57.048   5.7097   82.234   4.3302   75.273   3.7927 6.960983 5.756287 
1 1 1    9   34   14 f   30.682   6.0868   10.141   3.8645   9.0034   6.1189   10.896   4.9844   29.457   9.3018   31.908   7.8533 -2.451038 12.17368 
1 1 1    9   34   15 o   41.960   4.8116   18.281   3.6620   18.320   6.4581   18.262   4.4459   41.479   8.0730   42.441   5.2377 -0.9629097 9.623223 
1 1 1    9   34   16 o   25.212   5.7863   6.4803   3.3770   4.6755   5.3214   7.6971   4.3695   23.449   8.6296   26.974   7.7106 -3.525341 11.57255 
1 1 1    9   34   17 o  158.727   2.4229   0.0000   0.0000  ?   ?   252.767   7.6916  ?   ?   158.727   2.4229      ?      ? 
1 1 1    9   34   18 o  105.364   2.8354   0.0000   0.0000  ?   ?   111.558   5.9749  ?   ?   105.364   2.8354      ?      ? 
1 1 1    9   34   19 o  143.026   2.2723  205.463   6.4446  210.242   9.8238  201.852   8.5387  144.422   3.4011  141.631   3.0144 2.790741 4.544693 
1 1 1    9   34   20 o   82.668   2.6233   69.366   4.1573   68.119   6.9137   70.072   5.2031   81.952   4.2182   83.384   3.1200 -1.432121 5.246632 
1 1 1    9   34   21 o   26.499   5.7786   6.1279   4.0496  -1.1827   5.7512   13.317   5.7030   18.205   8.0425   34.794   8.2999 -16.58907 11.55726 
1 1 1    9   34   22 o   23.773   6.0153   4.7951   3.4106   7.4969   6.1717   3.6073   4.0922   27.109   9.3585   20.436   7.5601 6.672976 12.03066 
1 1 1    9   34   23 o   71.127   2.8598   49.769   3.9005   57.347   6.7084   45.898   4.7942   74.949   4.4753   67.304   3.5616 7.644737 5.719542 
1 1 1    9   34   24 o   54.538   3.7647   29.677   4.0273   36.118   6.5236   25.710   5.1193   59.099   5.5192   49.977   5.1216 9.122154 7.529493 
1 1 1    9   34   25 o   39.564   4.6511   15.545   3.4729   22.581   5.9143   11.843   4.2905   46.247   6.3942   32.881   6.7561 13.36575 9.302191 
1 1 1    9   34   26 o   55.453   3.8813   31.357   4.1664   34.690   6.9462   29.484   5.2070   57.472   6.0431   53.434   4.8723 4.038174 7.762648 
1 1 1    9   34   27 o   27.422   5.8362   6.1497   3.5012   15.356   6.5062   2.3971   4.1539   36.229   9.0066   18.614   7.4246 17.61469 11.67239 
1 1 1    9   34   28 o   29.809   6.0688   9.5608   3.7237   13.280   6.2300   7.4939   4.6446   33.713   9.0485   25.904   8.0899 7.809692 12.13765 
1 1 1    9   34   29 o   25.011   6.8163   5.7399   4.5950   8.0294   8.0033   4.6141   5.6122   27.470   10.474   22.553   8.7264 4.917366 13.63263 
1 1 1    9   34   30 o   26.594   6.5404   8.4804   4.3465   3.9902   8.2882   10.184   5.1047   23.899   10.092   29.289   8.3219 -5.390366 13.08071 
1 1 1    9   34   31 o   42.199   6.0068   20.103   4.4189   23.256   8.7222   19.015   5.1254   42.570   10.334   41.828   6.1268 0.7418671 12.01369 
1 1 1    9   34   32 o   28.675   6.5918   10.680   4.3235   6.5045   8.8273   11.998   4.9591   25.623   10.593   31.727   7.8485 -6.103291 13.18360 
1 1 1    9   34   33 o   46.110   6.7100   0.0000   0.0000  ?   ?    24.004   6.1880  ?   ?    46.110   6.7100      ?      ? 
1 1 1    9   34   34 o   31.149   7.9146   0.0000   0.0000  ?   ?    12.054   4.9423  ?   ?    31.149   7.9146      ?      ? 
1 1 1    9   34   35 o   23.510   9.1019   0.0000   0.0000  ?   ?    6.5819   6.1074  ?   ?    23.510   9.1019      ?      ? 
1 1 1    9   34   36 o   23.842   9.4187   0.0000   0.0000  ?   ?    6.9516   6.6258  ?   ?    23.842   9.4187      ?      ? 
1 1 1    9   34   37 o   14.577   7.0542   0.0000   0.0000  ?   ?   -6.7682   6.3349  ?   ?    14.577   7.0542      ?      ? 
1 1 1    9   35    0 o   14.901   6.6699   1.3164   4.0878  -8.1396   9.6263   3.3968   4.5151   13.907   9.7460   15.895   9.1086 0.000000 0.000000 
1 1 1    9   35    1 o  104.268   1.5622  108.903   3.2555  107.764   4.5113  110.141   4.7028  103.702   2.1751  104.833   2.2430 -1.130943 3.124427 
1 1 1    9   35    2 o   64.016   2.1136   41.153   2.7045   42.852   3.8309   39.465   3.8188   65.338   2.9316   62.694   3.0456 2.644028 4.227227 
1 1 1    9   35    3 o   63.102   2.1222   39.954   2.6772   39.256   3.7225   40.703   3.8531   62.533   2.9764   63.671   3.0258 -1.138233 4.244323 
1 1 1    9   35    4 f  110.133   1.5102  121.537   3.3262  121.659   4.6800  121.412   4.7284  110.190   2.1236  110.076   2.1478 0.1142197 3.020377 
1 1 1    9   35    5 o   18.437   4.7162   2.8355   2.2616   1.9994   3.1945   3.6758   3.2024   17.119   6.5920   19.754   6.7465 -2.635860 9.432372 
1 1 1    9   35    6 o  121.380   1.7022  147.756   3.9637  147.496   6.6140  147.902   4.9513  121.253   2.7273  121.506   2.0375 -0.2526474 3.404354 
1 1 1    9   35    7 o  131.775   1.6416  171.258   4.1293  165.056   5.0829  183.297   7.0814  128.365   1.9799  135.186   2.6191 -6.821014 3.283265 
1 1 1    9   35    8 o  162.001   1.7126  263.452   5.5344  258.312   8.0820  267.991   7.5943  160.494   2.5179  163.508   2.3223 -3.013611 3.425299 
1 1 1    9   35    9 o  129.090   2.0583  164.927   5.0987  175.594   8.6310  159.208   6.3193  132.186   3.2647  125.995   2.5078 6.191490 4.116693 
1 1 1    9   35   10 o  146.145   2.2178  214.332   6.4678  218.303   9.5084  210.913   8.8236  147.383   3.2258  144.906   3.0446 2.476471 4.435654 
1 1 1    9   35   11 o   56.551   3.5835   32.242   4.0042   33.286   6.2015   31.494   5.2438   57.283   5.4130   55.818   4.6972 1.465225 7.166941 
1 1 1    9   35   12 o   23.255   5.9737   4.7510   3.5325   3.8534   5.8848   5.2565   4.4167   23.173   8.9422   23.337   7.9230 -0.1636028 11.94731 
1 1 1    9   35   13 o   95.901   2.3779   91.121   4.3742   97.338   7.4152   87.803   5.4171   98.300   3.7717   93.501   2.8968 4.798988 4.755723 
1 1 1    9   35   14 o   31.236   5.8488   10.097   3.5543   11.749   6.1701   9.2768   4.3483   33.012   9.0702   29.460   7.3869 3.552584 11.69767 
1 1 1    9   35   15 f  120.528   2.6669  144.040   5.4572  151.048   11.355  141.935   6.2230  122.151   4.6479  118.905   2.6168 3.246574 5.333887 
1 1 1    9   35   16 o  170.291   2.1092  292.909   7.0589  284.245   10.970  299.031   9.2217  168.040   3.2641  172.542   2.6723 -4.502686 4.218473 
1 1 1    9   35   17 o   84.295   3.7511   72.199   4.7983   72.835   11.458   72.063   5.2839   83.988   6.8213   84.602   3.1228 -0.6136703 7.502182 
1 1 1    9   35   18 o  225.104   2.0885  509.019   8.8933  514.067   15.331  506.459   10.918  225.691   3.3964  224.516   2.4314 1.175171 4.177024 
1 1 1    9   35   19 o  109.925   3.1702  119.708   6.0446  129.636   12.261  116.521   6.9475  112.398   5.4543  107.452   3.2328 4.945396 6.340394 
1 1 1    9   35   20 o  122.143   2.1871  153.525   5.0914  139.910   8.3980  161.437   6.4021  117.598   3.5707  126.688   2.5267 -9.089546 4.374225 
1 1 1    9   35   21 o  128.978   2.2248  164.313   5.3576  178.370   9.6330  158.017   6.4467  132.671   3.6304  125.285   2.5728 7.385872 4.449621 
1 1 1    9   35   22 o   54.749   3.9157   31.197   4.0568   30.226   6.8928   31.711   5.0179   53.794   6.4066   55.703   4.5041 -1.909016 7.831490 
1 1 1    9   35   23 o   80.231   2.8109   68.132   4.2022   58.154   7.0954   73.522   5.2152   75.216   4.7167   85.246   3.0589 -10.02991 5.621740 
1 1 1    9   35   24 o   28.131   6.3030   8.7820   3.9602   9.8653   5.9246   7.9071   5.3244   29.473   9.1233   26.788   8.6992 2.685028 12.60598 
1 1 1    9   35   25 o   23.005   6.7630   2.4184   4.3136   6.3332   9.3656   1.3644   4.8597   27.407   11.061   18.603   7.7853 8.803431 13.52598 
1 1 1    9   35   26 o   33.471   5.7434   12.237   3.7536   16.311   6.0864   9.7368   4.7683   37.729   8.2910   29.214   7.9502 8.515383 11.48678 
1 1 1    9   35   27 o   16.055   5.4195  -7.2294   4.8102 -11.2526   8.0259  -4.9742   6.0090   16.253   7.8824   15.858   7.4398 0.3953934 10.83901 
1 1 1    9   35   28 o   19.005   5.7719  -2.1376   4.7264 -15.0949   7.8641   5.1893   5.9136   14.702   7.2658   23.307   8.9703 -8.605720 11.54376 
1 1 1    9   35   29 o   21.251   6.3045   2.6741   4.1184   4.2719   7.8283   2.0627   4.8427   23.668   9.8915   18.834   7.8196 4.834011 12.60901 
1 1 1    9   35   30 o   55.004   5.1897   36.056   4.5995   30.069   8.9668   38.194   5.3581   49.573   9.3851   60.435   4.4329 -10.86180 10.37934 
1 1 1    9   35   31 o   23.474   6.5895   4.9924   4.2131   7.9844   7.9820   3.8369   4.9603   26.354   10.361   20.594   8.1450 5.759869 13.17908 
1 1 1    9   35   32 o   24.869   9.3528   0.0000   0.0000  ?   ?    7.4028   6.3145  ?   ?    24.869   9.3528      ?      ? 
1 1 1    9   35   33 o   50.668   5.3178   0.0000   0.0000  ?   ?    28.036   5.3888  ?   ?    50.668   5.3178      ?      ? 
1 1 1    9   35   34 o   17.350   7.8935   0.0000   0.0000  ?   ?   -0.8366   6.0201  ?   ?    17.350   7.8935      ?      ? 
1 1 1    9   35   35 o   26.626   9.5289   0.0000   0.0000  ?   ?    9.6349   6.4489  ?   ?    26.626   9.5289      ?      ? 
1 1 1    9   35   36 o   38.576   8.8116   0.0000   0.0000  ?   ?    19.701   6.6521  ?   ?    38.576   8.8116      ?      ? 
1 1 1    9   36    0 o   39.600   5.1774   17.047   3.6818   19.579   5.5508   15.058   4.9199   42.735   6.9649   36.464   7.6623 0.000000 0.000000 
1 1 1    9   36    1 o  198.077   1.6660  393.660   6.4608  394.899   8.3340  391.795   10.228  198.520   2.0990  197.634   2.5876 0.8858185 3.331909 
1 1 1    9   36    2 o  154.666   1.4493  239.589   4.4814  236.563   6.2356  242.822   6.4448  153.660   2.0290  155.673   2.0700 -2.013321 2.898597 
1 1 1    9   36    3 o   94.833   1.6494   90.361   3.1203   93.781   4.3155   86.615   4.5170   96.728   2.2308   92.939   2.4301 3.789215 3.298741 
1 1 1    9   36    4 f   99.880   1.5920   99.867   3.1755   97.691   4.3543  102.339   4.6410   98.725   2.2053  101.036   2.2967 -2.311333 3.184047 
1 1 1    9   36    5 f   57.678   2.2654   33.398   2.6098   32.806   3.5863   34.064   3.8050   57.141   3.1382   58.215   3.2681 -1.073711 4.530851 
1 1 1    9   36    6 o  107.426   1.8299  116.216   3.7654  114.251   6.2802  117.318   4.7049  106.663   2.9439  108.189   2.1744 -1.526108 3.659890 
1 1 1    9   36    7 o   41.715   3.5778   17.827   2.7560   18.177   3.3327   17.071   4.9017   42.473   3.9233   40.956   5.9841 1.516735 7.155552 
1 1 1    9   36    8 o   75.080   2.1816   56.740   3.2656   58.108   4.4782   55.188   4.7724   76.064   2.9437   74.096   3.2204 1.967239 4.363099 
1 1 1    9   36    9 o   34.818   6.2232   11.947   4.1406   17.091   7.3681   9.5729   5.0058   39.699   9.4111   29.938   8.1451 9.761555 12.44640 
1 1 1    9   36   10 o   26.565   5.7143   5.7011   3.2946   12.294   5.9407   2.7727   3.9592   33.767   8.7335   19.364   7.3714 14.40300 11.42852 
1 1 1    9   36   11 o   91.277   2.4401   81.188   4.2379   92.399   7.4055   75.729   5.1677   95.739   3.8675   86.815   2.9762 8.923790 4.880155 
1 1 1    9   36   12 o   77.700   2.7137   60.134   4.0046   63.236   6.9120   58.566   4.9132   79.095   4.3694   76.305   3.2194 2.789459 5.427399 
1 1 1    9   36   13 o   93.944   2.8235   88.904   4.7056   89.539   9.0720   88.671   5.5038   93.966   4.8273   93.922   2.9300 0.4415894E-01 5.646911 
1 1 1    9   36   14 o   90.096   2.9667   76.846   4.5255   92.269   9.7422   72.602   5.1104   95.238   5.1146   84.953   3.0077 10.28508 5.933458 
1 1 1    9   36   15 f   38.415   5.0275   15.621   3.5906   15.399   6.0778   15.740   4.4502   37.620   8.3007   39.211   5.6747 -1.591316 10.05502 
1 1 1    9   36   16 o  106.163   3.2050  114.818   5.2768  114.274   12.224  114.942   5.8499  105.445   5.7965  106.881   2.7366 -1.435921 6.410054 
1 1 1    9   36   17 o   49.753   3.9606   26.697   3.6803   21.293   6.0333   29.900   4.6445   45.264   6.6647   54.243   4.2812 -8.979282 7.921266 
1 1 1    9   36   18 o  119.944   2.3482  144.990   5.5839  147.832   8.5121  142.844   7.3981  120.899   3.5203  118.990   3.1087 1.909500 4.696477 
1 1 1    9   36   19 o  104.550   2.3601  112.573   4.6841  103.721   7.8151  117.535   5.8516  101.085   3.8656  108.015   2.7087 -6.929756 4.720170 
1 1 1    9   36   20 o  123.684   2.3060  154.426   5.6088  156.367   8.7935  153.095   7.2826  124.213   3.5397  123.154   2.9567 1.058754 4.612079 
1 1 1    9   36   21 o  111.034   2.3303  123.300   4.8215  129.271   8.6299  120.591   5.8134  112.714   3.8282  109.353   2.6581 3.361504 4.660564 
1 1 1    9   36   22 o   97.937   2.9787  100.339   4.8386   94.483   10.086  102.089   5.5146   95.361   5.2883  100.513   2.7432 -5.152260 5.957434 
1 1 1    9   36   23 o   33.709   5.7934   13.190   3.8268   11.042   6.2127   14.503   4.8578   31.023   9.2909   36.394   6.9234 -5.371531 11.58684 
1 1 1    9   36   24 o   36.805   4.9963   15.413   3.5276   10.997   5.2155   19.136   4.7891   30.934   8.2686   42.676   5.6111 -11.74204 9.992640 
1 1 1    9   36   25 o   28.846   4.8588   9.1191   3.7715  -3.2354   5.8687   17.811   4.9226   16.635   7.6483   41.058   5.9946 -24.42308 9.717600 
1 1 1    9   36   26 o   32.665   6.6639   13.115   4.5538   10.390   8.1121   14.369   5.5026   29.905   10.689   35.424   7.9613 -5.518988 13.32784 
1 1 1    9   36   27 o   34.966   6.5560   12.711   4.5607   23.171   8.2243   8.0651   5.4807   43.537   9.6970   26.395   8.8259 17.14220 13.11210 
1 1 1    9   36   28 o   28.271   6.7261   7.5065   4.1858   16.231   8.1873   4.4189   4.8704   35.178   10.692   21.365   8.1633 13.81274 13.45213 
1 1 1    9   36   29 o   27.920   6.4577   9.9223   4.0985   5.4106   8.8253   11.163   4.6278   24.995   10.477   30.846   7.5519 -5.851233 12.91541 
1 1 1    9   36   30 o   28.597   6.4613   10.571   4.1096   7.9279   8.0042   11.517   4.7891   26.184   10.350   31.009   7.7384 -4.824593 12.92269 
1 1 1    9   36   31 f   19.242   6.1371  -0.9392   4.7904   3.8795   8.0699  -3.5609   5.9526   22.629   9.7683   15.854   7.4321 6.775104 12.27418 
1 1 1    9   36   32 o   27.127   9.1629   0.0000   0.0000  ?   ?    9.6808   5.9072  ?   ?    27.127   9.1629      ?      ? 
1 1 1    9   36   33 o   22.077   8.2824   0.0000   0.0000  ?   ?    5.6386   4.9457  ?   ?    22.077   8.2824      ?      ? 
1 1 1    9   36   34 o   25.048   9.0794   0.0000   0.0000  ?   ?    8.1667   5.8713  ?   ?    25.048   9.0794      ?      ? 
1 1 1    9   36   35 o   21.058   8.8759   0.0000   0.0000  ?   ?    4.3195   6.3916  ?   ?    21.058   8.8759      ?      ? 
1 1 1    9   37    0 o   72.468   2.8036   53.140   3.9821   53.511   6.1689   52.875   5.2138   72.610   4.2789   72.325   3.6237 0.000000 0.000000 
1 1 1    9   37    1 o   23.160   5.4465   5.5514   3.0995   7.5157   3.5329  -1.0137   6.4586   26.600   6.6515   19.720   8.6264 6.879847 10.89302 
1 1 1    9   37    2 o   68.103   2.0658   46.563   2.8130   45.770   3.9221   47.402   4.0367   67.509   2.9049   68.698   2.9380 -1.189308 4.131611 
1 1 1    9   37    3 o   49.576   2.5756   24.743   2.5537   24.547   3.5927   24.944   3.6305   49.378   3.6380   49.774   3.6469 -0.3964424 5.151210 
1 1 1    9   37    4 o   89.189   1.6863   79.845   3.0031   85.419   4.2595   74.336   4.2346   92.295   2.3076   86.083   2.4596 6.212082 3.372612 
1 1 1    9   37    5 o   47.630   2.6757   22.879   2.5460   23.500   3.5500   22.222   3.6534   48.305   3.6745   46.954   3.8904 1.351871 5.351406 
1 1 1    9   37    6 o  143.316   1.4385  205.774   4.1213  214.895   5.8850  196.995   5.7733  146.435   2.0094  140.196   2.0590 6.238617 2.877039 
1 1 1    9   37    7 o   84.163   1.8778   71.112   3.1596   70.973   4.5308   71.243   4.4085   84.079   2.6944   84.248   2.6164 -0.1689529 3.755688 
1 1 1    9   37    8 f   42.108   3.2510   17.997   2.6514   18.166   3.3649   17.719   4.3064   42.434   3.9648   41.782   5.1534 0.6515388 6.502090 
1 1 1    9   37    9 f  139.300   2.2400  195.514   6.2301  186.805   8.9336  203.761   8.6928  136.245   3.2785  142.354   3.0532 -6.108688 4.480055 
1 1 1    9   37   10 o   78.403   2.6657   60.926   4.0009   65.738   6.8264   58.408   4.9379   80.629   4.2332   76.176   3.2411 4.453690 5.331474 
1 1 1    9   37   11 o   25.218   5.5987   6.6797   3.3123   3.2562   5.2591   8.9306   4.2644   21.619   8.4305   28.817   7.3695 -7.198038 11.19741 
1 1 1    9   37   12 o   75.927   3.4125   60.090   4.4460   55.725   8.8094   61.582   5.1499   73.690   5.9773   78.164   3.2943 -4.473412 6.825026 
1 1 1    9   37   13 o   63.426   3.0271   40.031   3.7231   44.011   6.1796   37.763   4.6647   65.758   4.6988   61.093   3.8177 4.664257 6.054186 
1 1 1    9   37   14 o   68.233   2.9529   46.189   3.8405   50.793   6.6382   43.872   4.7086   70.595   4.7017   65.872   3.5740 4.722946 5.905870 
1 1 1    9   37   15 o   55.099   3.6342   31.501   3.7809   29.726   6.4118   32.447   4.6815   53.669   5.9735   56.529   4.1408 -2.860142 7.268351 
1 1 1    9   37   16 o  106.912   2.6486   0.0000   0.0000  ?   ?   115.058   5.6632  ?   ?   106.912   2.6486      ?      ? 
1 1 1    9   37   17 o   81.441   2.6991   68.101   4.1292   64.961   7.1037   69.703   5.0746   79.790   4.4515   83.091   3.0536 -3.301018 5.398192 
1 1 1    9   37   18 o   67.346   3.0654   45.375   4.0631   51.274   6.4752   41.544   5.2182   70.811   4.5722   63.882   4.0843 6.929161 6.130743 
1 1 1    9   37   19 o   66.340   3.0756   45.307   3.8855   43.967   6.5271   46.042   4.8355   65.342   4.9946   67.338   3.5905 -1.996208 6.151207 
1 1 1    9   37   20 o   31.201   5.5162   10.570   3.3679   12.894   5.4681   9.1499   4.2751   33.757   8.1745   28.644   7.4088 5.112793 11.03230 
1 1 1    9   37   21 o   49.904   3.8306   26.212   3.6207   24.879   6.0997   26.938   4.4991   48.581   6.2779   51.227   4.3913 -2.646671 7.661283 
1 1 1    9   37   22 o   45.152   4.6475   22.444   3.8339   20.390   6.4302   23.577   4.7756   42.666   7.8277   47.638   5.0124 -4.971554 9.294982 
1 1 1    9   37   23 o   33.505   5.9409   12.134   3.7850   15.766   6.6993   10.432   4.5873   36.647   9.1569   30.364   7.5714 6.283220 11.88172 
1 1 1    9   37   24 o   29.202   6.5766   9.5556   4.0468   10.318   7.6755   9.2622   4.7625   29.908   10.426   28.497   8.0194 1.410976 13.15324 
1 1 1    9   37   25 o   49.598   6.1891   0.0000   0.0000  ?   ?    26.398   6.1394  ?   ?    49.598   6.1891      ?      ? 
1 1 1    9   37   26 o   25.061   7.4042   4.8045   6.3386   1.2269   9.1410   8.1179   8.7971   22.786   10.094   27.335   10.836 -4.549187 14.80849 
1 1 1    9   37   27 o   38.640   5.9955   20.550   4.2834   11.240   8.2491   23.987   5.0120   29.810   10.766   47.470   5.2792 -17.65937 11.99095 
1 1 1    9   37   28 o   23.764   6.5429   5.6442   4.1338   6.4466   7.9378   5.3456   4.8423   25.169   10.172   22.360   8.2316 2.808590 13.08576 
1 1 1    9   37   29 o   25.180   6.5857   7.5102   4.7637   1.5870   8.0976   10.645   5.8909   21.436   9.4973   28.923   9.1262 -7.487076 13.17145 
1 1 1    9   37   30 o   19.933   6.3734  -1.2673   4.8282   6.3136   9.2709  -4.0886   5.6557   24.761   10.573   15.106   7.1200 9.655192 12.74680 
1 1 1    9   37   31 o   20.645   8.6736   0.0000   0.0000  ?   ?    3.5115   6.0708  ?   ?    20.645   8.6736      ?      ? 
1 1 1    9   37   32 o   43.267   6.1181   0.0000   0.0000  ?   ?    21.121   5.2942  ?   ?    43.267   6.1181      ?      ? 
1 1 1    9   37   33 o   35.918   9.1986   0.0000   0.0000  ?   ?    17.307   6.6369  ?   ?    35.918   9.1986      ?      ? 
1 1 1    9   37   34 o   17.423   7.9342   0.0000   0.0000  ?   ?   -0.2409   6.1135  ?   ?    17.423   7.9342      ?      ? 
1 1 1    9   38    0 o   66.013   2.8970   42.428   3.6893   52.424   6.1633   36.847   4.6056   71.822   4.3232   60.204   3.8575 0.000000 0.000000 
1 1 1    9   38    1 o  118.380   1.7159  140.225   3.9973  138.421   5.1914  142.853   6.2646  117.483   2.2094  119.277   2.6261 -1.794830 3.431888 
1 1 1    9   38    2 o   84.940   1.7438   72.455   2.9603   75.201   4.1729   69.672   4.2003   86.568   2.4102   83.312   2.5208 3.256424 3.487647 
1 1 1    9   38    3 o   23.038   4.5753   5.4771   2.3991   8.4770   3.3209   2.2022   3.4697   28.278   6.0481   17.799   6.8668 10.47888 9.150529 
1 1 1    9   38    4 o   87.418   1.7974   76.875   3.1331   78.961   4.3030   74.522   4.5707   88.698   2.4257   86.139   2.6531 2.559776 3.594850 
1 1 1    9   38    5 o   70.356   2.0394   49.982   2.8447   51.621   3.8175   47.936   4.2656   71.686   2.6627   69.026   3.0899 2.659798 4.078845 
1 1 1    9   38    6 o   37.955   3.2662   14.623   2.4768   14.984   3.4535   14.240   3.5541   38.453   4.4906   37.457   4.7443 0.9960899 6.532486 
1 1 1    9   38    7 o   64.189   3.1881   42.512   3.4322   40.428   7.0796   43.153   3.9242   62.893   5.6283   65.486   2.9962 -2.593559 6.376129 
1 1 1    9   38    8 o   28.273   4.7233   8.8371   2.5830   9.7809   3.2550   7.2322   4.2445   30.480   5.5445   26.065   7.6482 4.414909 9.446533 
1 1 1    9   38    9 o   65.145   2.8312   40.895   3.4731   49.165   6.2608   37.219   4.1742   69.565   4.5000   60.725   3.4370 8.839748 5.662391 
1 1 1    9   38   10 o   70.436   3.3475   51.696   4.0406   48.251   8.0325   52.863   4.6751   68.481   5.8648   72.391   3.2291 -3.910225 6.694983 
1 1 1    9   38   11 o   20.260   5.5902   2.9060   3.2911   0.5178   5.5932   4.1707   4.0703   19.297   8.2253   21.222   7.5727 -1.924477 11.18039 
1 1 1    9   38   12 o  115.081   2.1868  130.325   4.7678  143.645   8.3555  123.893   5.8058  119.196   3.5049  110.967   2.6160 8.229210 4.373583 
1 1 1    9   38   13 o   81.023   2.5876   66.464   4.0061   66.468   6.7409   66.462   4.9811   80.876   4.1674   81.169   3.0684 -0.2925797 5.175165 
1 1 1    9   38   14 o   77.868   2.7668   62.983   4.0913   56.694   6.7691   66.602   5.1355   74.532   4.5411   81.205   3.1620 -6.673561 5.533544 
1 1 1    9   38   15 o   62.836   4.7753   47.102   4.3448   32.759   9.8002   50.611   4.8472   54.969   8.9142   70.703   3.4279 -15.73368 9.550574 
1 1 1    9   38   16 o  109.455   2.2055  120.824   4.6489  122.079   7.7074  120.107   5.8285  109.744   3.5115  109.165   2.6696 0.5799255 4.411071 
1 1 1    9   38   17 f   41.980   5.5302   18.399   4.4611   12.546   5.7537   27.220   7.0638   33.301   8.5862   50.658   6.9721 -17.35719 11.06039 
1 1 1    9   38   18 o   44.361   4.6626   22.411   3.6620   17.256   6.1410   25.255   4.5618   39.195   8.1086   49.527   4.6054 -10.33177 9.325214 
1 1 1    9   38   19 o   37.029   4.9905   14.172   3.4443   18.729   5.8740   11.784   4.2519   41.250   7.3873   32.808   6.7117 8.441772 9.980912 
1 1 1    9   38   20 o   90.051   2.4391   82.764   4.2287   81.841   6.9717   83.302   5.3189   89.429   3.8979   90.673   2.9330 -1.243958 4.878134 
1 1 1    9   38   21 o   52.964   3.7115   29.043   3.8877   31.030   6.0349   27.634   5.0828   54.365   5.5504   51.563   4.9287 2.801643 7.422903 
1 1 1    9   38   22 o   84.823   2.7352   74.438   4.5330   69.657   7.0818   77.757   5.8999   82.256   4.3047   87.391   3.3756 -5.134773 5.470432 
1 1 1    9   38   23 o  129.182   3.1449  172.661   7.2373  173.353   13.791  172.398   8.5021  128.326   5.3734  130.038   3.2691 -1.712738 6.289700 
1 1 1    9   38   24 o   36.855   6.9795   16.073   4.8655   19.146   9.2028   14.880   5.7322   38.134   11.285   35.576   8.2159 2.557346 13.95892 
1 1 1    9   38   25 o   82.536   4.5178   73.997   7.4253   69.547   9.9527   79.583   11.151   79.933   6.2256   85.139   6.5487 -5.205605 9.035679 
1 1 1    9   38   26 o   23.843   6.5188   1.8031   4.1581   13.942   8.5436  -1.9648   4.7599   32.411   11.019   15.274   6.9676 17.13723 13.03754 
1 1 1    9   38   27 o   48.589   5.8896   33.905   4.4870   16.954   8.5629   40.321   5.2681   35.112   10.988   62.066   4.2440 -26.95314 11.77930 
1 1 1    9   38   28 o   59.624   4.5271   0.0000   0.0000  ?   ?    37.679   5.3984  ?   ?    59.624   4.5271      ?      ? 
1 1 1    9   38   29 o   59.601   4.8520   38.523   5.4132   48.282   9.8750   34.330   6.4723   63.570   7.7671   55.632   5.8171 7.937714 9.703940 
1 1 1    9   38   30 o   30.142   7.0681   12.791   4.9143   11.919   8.5969   13.214   5.9893   28.690   10.880   31.594   9.0261 -2.904406 14.13629 
1 1 1    9   38   31 o   20.128   8.0489   0.0000   0.0000  ?   ?    4.0203   4.8952  ?   ?    20.128   8.0489      ?      ? 
1 1 1    9   38   32 o   17.823   8.0745   0.0000   0.0000  ?   ?   -0.1957   6.1859  ?   ?    17.823   8.0745      ?      ? 
1 1 1    9   38   33 o   15.466   7.3404   0.0000   0.0000  ?   ?   -3.5957   6.1351  ?   ?    15.466   7.3404      ?      ? 
1 1 1    9   39    0 o   51.364   7.5416   34.829   4.8698   37.469   5.4468   24.310   10.872   60.460   4.5558   42.267   14.379 0.000000 0.000000 
1 1 1    9   39    1 o  149.916   1.5312  225.292   4.5624  222.965   6.1056  228.234   6.8656  149.070   2.0479  150.762   2.2770 -1.691772 3.062414 
1 1 1    9   39    2 o  100.677   1.6746  101.188   3.3343   97.803   4.3675  105.917   5.1623   98.700   2.2125  102.654   2.5144 -3.953262 3.349267 
1 1 1    9   39    3 o   26.722   4.7460   7.6905   2.5183   7.7849   3.3319   7.5647   3.8459   26.950   6.2902   26.494   7.1086 0.4556255 9.492086 
1 1 1    9   39    4 o  100.877   1.5743  102.122   3.1748  100.254   4.4089  104.133   4.5753   99.923   2.2062  101.830   2.2465 -1.907135 3.148655 
1 1 1    9   39    5 o   47.056   2.6670   22.459   2.5043   23.359   3.4748   21.487   3.6125   48.062   3.6149   46.050   3.9224 2.011948 5.334096 
1 1 1    9   39    6 f  109.304   1.6309  119.707   3.5452  123.002   5.3332  117.097   4.7456  110.625   2.4105  107.983   2.1974 2.641747 3.261716 
1 1 1    9   39    7 o   71.667   2.2780   51.549   3.1588   52.964   5.1996   50.722   3.9768   72.362   3.5928   70.972   2.8017 1.390236 4.556030 
1 1 1    9   39    8 o   98.558   2.1573   97.829   3.9606   97.614   4.7956   98.292   7.0245   98.537   2.4334   98.580   3.5628 -0.4264069E-01 4.314554 
1 1 1    9   39    9 o   32.587   5.2266   12.231   3.3597   7.7829   5.4973   14.882   4.2446   27.140   8.8393   38.034   5.5800 -10.89445 10.45322 
1 1 1    9   39   10 o   63.695   2.9536   40.913   3.6090   42.468   6.0726   40.064   4.4874   64.479   4.7090   62.910   3.5665 1.569233 5.907146 
1 1 1    9   39   11 o   78.728   2.6131   63.321   3.9207   61.230   6.5751   64.474   4.8839   77.540   4.2398   79.915   3.0557 -2.374802 5.226192 
1 1 1    9   39   12 o   62.342   3.0646   38.047   3.6876   45.741   6.2782   33.995   4.5564   66.853   4.6955   57.830   3.9394 9.023151 6.129204 
1 1 1    9   39   13 o   50.148   3.8440   27.035   3.6164   22.374   5.9494   29.766   4.5545   46.263   6.4300   54.034   4.2145 -7.770596 7.688070 
1 1 1    9   39   14 o   40.440   4.5441   18.012   3.3917   15.000   5.4418   19.926   4.3371   36.878   7.6359   44.003   4.9282 -7.124786 9.088173 
1 1 1    9   39   15 o   71.294   3.0213   51.650   4.2345   54.438   6.7007   49.796   5.4639   72.742   4.6058   69.845   3.9115 2.897987 6.042573 
1 1 1    9   39   16 o   84.131   2.6452   72.969   4.2380   69.362   7.0803   74.983   5.2904   82.232   4.3051   86.030   3.0747 -3.797729 5.290350 
1 1 1    9   39   17 o   49.518   3.8991   25.741   3.6481   24.965   6.2121   26.150   4.5071   48.597   6.3915   50.438   4.4679 -1.841568 7.798285 
1 1 1    9   39   18 o   43.970   4.7168   22.866   3.6280   14.903   5.8862   27.744   4.6071   36.070   8.3228   51.869   4.4410 -15.79940 9.433518 
1 1 1    9   39   19 o   40.674   4.8040   17.425   3.7249   24.370   5.7954   12.537   4.8621   47.976   6.0399   33.372   7.4721 14.60410 9.607934 
1 1 1    9   39   20 f   20.662   5.7814   2.2113   3.4957   6.3435   5.9233   0.0029   4.3303   24.918   9.1109   16.405   7.1195 8.512630 11.56272 
1 1 1    9   39   21 o   96.616   2.6594   95.076   5.1183  103.117   7.6679   88.614   6.8739  100.234   3.8250   92.998   3.6957 7.236404 5.318739 
1 1 1    9   39   22 o   52.528   5.5661   32.115   5.1139   28.917   9.1177   33.582   6.1769   48.814   9.6835   56.241   5.4915 -7.427467 11.13224 
1 1 1    9   39   23 o   70.450   4.5020   0.0000   0.0000  ?   ?    51.896   6.3433  ?   ?    70.450   4.5020      ?      ? 
1 1 1    9   39   24 o   40.701   6.4631   21.101   4.5263   17.952   9.4988   22.027   5.1484   36.141   11.608   45.261   5.6874 -9.119717 12.92612 
1 1 1    9   39   25 o   55.892   4.8081   33.074   4.4407   38.086   9.6304   31.720   5.0045   56.860   8.4684   54.924   4.5558 1.936661 9.616134 
1 1 1    9   39   26 o   21.501   6.2859   3.9936   4.2213   0.2791   8.5521   5.1901   4.8537   21.063   9.5209   21.938   8.2099 -0.8746223 12.57179 
1 1 1    9   39   27 o   20.674   5.9152   3.8501   3.9710  -2.4896   7.7814   6.0825   4.6175   18.600   8.6498   22.749   8.0709 -4.148460 11.83039 
1 1 1    9   39   28 o   49.297   5.6706   29.503   5.1267   29.520   8.6871   29.494   6.3505   47.435   9.4922   51.158   6.2067 -3.723427 11.34127 
1 1 1    9   39   29 o   18.670   6.1253  -2.2062   4.8292   2.9621   9.1713  -4.1889   5.6805   22.351   9.9906   14.988   7.0897 7.363287 12.25056 
1 1 1    9   39   30 o   35.158   7.2663   0.0000   0.0000  ?   ?    14.980   4.9355  ?   ?    35.158   7.2663      ?      ? 
1 1 1    9   39   31 o   36.939   7.0480   0.0000   0.0000  ?   ?    16.423   5.0202  ?   ?    36.939   7.0480      ?      ? 
1 1 1    9   39   32 o   14.893   7.1292   0.0000   0.0000  ?   ?   -4.1149   6.0082  ?   ?    14.893   7.1292      ?      ? 
1 1 1    9   40    0 o   87.178   2.6829   76.992   4.6537   78.319   6.4696   75.570   6.6991   87.990   3.6903   86.366   3.8953 0.000000 0.000000 
1 1 1    9   40    1 o   56.254   2.4281   32.198   2.7135   28.722   3.9066   35.438   3.7719   53.258   3.6675   59.249   3.1830 -5.990910 4.856196 
1 1 1    9   40    2 o   70.407   2.2956   50.747   3.1626   53.929   4.1491   46.334   4.8859   73.159   2.8356   67.654   3.6109 5.504982 4.591265 
1 1 1    9   40    3 o  100.232   1.6786  100.912   3.3436  100.190   4.4761  101.823   5.0292   99.856   2.2413  100.608   2.4994 -0.7517014 3.357156 
1 1 1    9   40    4 o   78.628   1.7890   62.130   2.8081   60.989   3.8408   63.440   4.1161   77.865   2.4663   79.390   2.5923 -1.524940 3.578075 
1 1 1    9   40    5 f   64.301   2.1419   41.615   2.7446   42.961   4.0835   40.506   3.7066   65.227   3.1303   63.375   2.9244 1.852009 4.283729 
1 1 1    9   40    6 o   36.105   3.5452   13.261   2.5414   14.269   3.8828   12.505   3.3613   37.259   5.2106   34.950   4.8087 2.308544 7.090419 
1 1 1    9   40    7 o  112.158   1.5012  126.451   3.3651  128.286   4.6922  124.507   4.8286  113.008   2.0761  111.308   2.1690 1.699760 3.002435 
1 1 1    9   40    8 o   61.703   2.2136   38.743   2.7036   40.737   3.6334   36.269   4.0470   63.548   2.8588   59.859   3.3805 3.689693 4.427222 
1 1 1    9   40    9 o  134.999   2.0134  184.533   5.1881  181.584   8.7174  186.151   6.4560  133.980   3.2533  136.019   2.3732 -2.039093 4.026883 
1 1 1    9   40   10 o   51.045   3.6786   27.674   3.5467   24.108   5.8582   29.738   4.4562   48.084   6.0916   54.006   4.1257 -5.921776 7.357264 
1 1 1    9   40   11 o   25.316   5.4777   5.0952   3.1657   12.495   5.5809   1.5847   3.8439   33.280   8.3831   17.352   7.0528 15.92834 10.95531 
1 1 1    9   40   12 o   64.633   3.0728   45.244   3.6970   35.025   6.0357   51.380   4.6770   58.113   5.1931   71.153   3.2866 -13.03978 6.145692 
1 1 1    9   40   13 f   57.866   4.3630   0.0000   0.0000  ?   ?    34.370   5.0493  ?   ?    57.866   4.3630      ?      ? 
1 1 1    9   40   14 o   71.696   3.9028   50.420   4.3795   58.868   10.367   48.585   4.8318   74.269   6.9794   69.123   3.4951 5.145943 7.805637 
1 1 1    9   40   15 o   23.875   5.5085   6.0276   3.4486   0.1010   5.6791   9.4897   4.3406   18.676   8.1299   29.074   7.4350 -10.39712 11.01700 
1 1 1    9   40   16 o   26.592   6.0203   7.9745   3.6488   6.8407   5.3456   8.9636   4.9928   25.163   8.7075   28.022   8.3161 -2.858957 12.04070 
1 1 1    9   40   17 o   19.409   5.6143   1.3708   3.3189   4.8607   5.8393  -0.2946   4.0337   23.210   8.9180   15.609   6.8227 7.600842 11.22857 
1 1 1    9   40   18 o   49.835   4.1754   26.180   4.1523   28.728   6.0218   23.871   5.7333   52.202   5.7677   47.468   6.0390 4.733799 8.350850 
1 1 1    9   40   19 o   20.169   5.7350   1.7173   3.7562   6.1915   5.6103  -1.9179   5.0569   24.321   8.8694   16.017   7.2728 8.304226 11.47000 
1 1 1    9   40   20 o   41.007   5.3182   18.998   4.1719   20.691   6.3514   17.713   5.5329   42.473   7.7658   39.542   7.2681 2.931221 10.63638 
1 1 1    9   40   21 o   16.147   5.2954  -3.6334   4.1839  -9.5848   7.1668  -0.5565   5.1531   15.325   7.4374   16.969   7.5399 -1.644174 10.59076 
1 1 1    9   40   22 o   48.883   5.2302   0.0000   0.0000  ?   ?    25.412   5.1134  ?   ?    48.883   5.2302      ?      ? 
1 1 1    9   40   23 o   40.639   5.7708   23.063   4.1681   11.700   7.7584   27.674   4.9419   30.104   10.483   51.174   4.8285 -21.06957 11.54167 
1 1 1    9   40   24 f   47.208   5.8660   27.269   5.1401   23.682   8.2761   29.521   6.5583   42.816   9.8616   51.599   6.3551 -8.782284 11.73191 
1 1 1    9   40   25 o   34.653   6.3640   14.926   4.0941   16.572   7.9844   14.339   4.7687   34.388   10.580   34.918   7.0753 -0.5303001 12.72810 
1 1 1    9   40   26 o   29.733   6.2573   12.375   4.1425   7.7086   7.9036   14.143   4.8642   25.167   10.159   34.299   7.3079 -9.132084 12.51452 
1 1 1    9   40   27 f   30.265   6.7492   10.078   4.6468   21.445   8.2544   4.8037   5.6223   39.014   10.390   21.516   8.6167 17.49847 13.49831 
1 1 1    9   40   28 o   19.423   6.1734   0.9962   4.2687   2.8767   9.0062   0.4514   4.8478   22.109   9.8907   16.738   7.3906 5.370924 12.34688 
1 1 1    9   40   29 o   32.162   6.8374   13.028   4.1760   17.784   8.9804   11.716   4.7171   33.712   11.298   30.612   7.7046 3.099804 13.67476 
1 1 1    9   40   30 o   25.290   8.1694   0.0000   0.0000  ?   ?    8.4075   4.7001  ?   ?    25.290   8.1694      ?      ? 
1 1 1    9   41    0 o  166.927   2.0811  280.237   6.9285  280.349   10.131  280.139   9.4965  166.928   3.0368  166.926   2.8464 0.000000 0.000000 
1 1 1    9   41    1 o   63.530   2.4076   40.485   2.9741   42.556   4.8582   39.244   3.7612   64.729   3.7527   62.330   3.0172 2.399742 4.815212 
1 1 1    9   41    2 o  145.058   1.4594  211.357   4.2332  207.608   5.9217  215.275   6.0536  143.744   2.0598  146.372   2.0679 -2.627518 2.918730 
1 1 1    9   41    3 o  100.800   1.6662  102.328   3.3536  100.758   4.8612  103.754   4.6325  100.042   2.4296  101.559   2.2807 -1.516861 3.332318 
1 1 1    9   41    4 o  122.697   1.6472  151.097   3.9775  153.764   6.2283  149.261   5.1688  123.543   2.5207  121.852   2.1209 1.690712 3.294303 
1 1 1    9   41    5 o  160.315   1.6674  258.917   5.1809  258.065   8.4309  259.434   6.5673  159.969   2.6352  160.661   2.0438 -0.6922302 3.334862 
1 1 1    9   41    6 o   81.821   1.8018   67.325   2.9443   70.938   4.3067   64.155   4.0342   83.871   2.5675   79.771   2.5286 4.100227 3.603606 
1 1 1    9   41    7 o  122.247   1.6678  150.316   4.0516  148.401   5.4166  152.748   6.1048  121.412   2.2306  123.081   2.4800 -1.668427 3.335577 
1 1 1    9   41    8 o   17.493   4.6149   2.4925   2.3848  -5.7106   5.4885   4.4016   2.6478   14.693   6.9591   20.293   6.0629 -5.599849 9.229726 
1 1 1    9   41    9 o   44.113   4.1276   20.166   3.6024   21.823   5.5945   18.993   4.7084   45.537   6.1428   42.688   5.5149 2.848511 8.255153 
1 1 1    9   41   10 o  101.412   2.3280  103.461   4.6183  108.711   7.4182  100.138   5.9014  103.354   3.5887   99.469   2.9665 3.885063 4.656040 
1 1 1    9   41   11 o   84.975   2.5664   73.151   4.2780   75.654   6.7899   71.503   5.5089   86.032   3.9462   83.918   3.2823 2.113174 5.132820 
1 1 1    9   41   12 o   83.864   2.6237   72.020   4.2925   70.957   6.8386   72.711   5.5140   83.152   4.1121   84.576   3.2598 -1.423897 5.247409 
1 1 1    9   41   13 o   73.969   2.9122   56.095   4.2017   56.858   6.7431   55.610   5.3721   74.161   4.5463   73.777   3.6408 0.3846741 5.824429 
1 1 1    9   41   14 o   33.664   5.4362   13.647   3.7642   7.2530   5.8850   18.075   4.8971   25.948   9.1210   41.379   5.9173 -15.43096 10.87233 
1 1 1    9   41   15 o   39.384   5.0382   17.236   3.7090   16.079   6.0809   17.921   4.6804   37.476   8.3315   41.292   5.6675 -3.816010 10.07645 
1 1 1    9   41   16 o   20.126   5.8985   2.1963   3.8619   2.8842   5.8608   1.6683   5.1343   21.140   8.6698   19.111   8.0003 2.029558 11.79708 
1 1 1    9   41   17 o   21.666   5.9619   4.1359   3.7197   4.8505   5.3324   3.4586   5.1914   22.491   8.5568   20.840   8.3040 1.651230 11.92377 
1 1 1    9   41   18 o   54.034   3.6570   30.530   3.8862   32.636   6.1523   29.131   5.0128   55.343   5.5583   52.725   4.7538 2.618370 7.313909 
1 1 1    9   41   19 o   32.814   6.3853   11.380   4.0942   19.443   7.6202   8.1079   4.8544   39.400   9.7181   26.227   8.2854 13.17311 12.77069 
1 1 1    9   41   20 o   40.974   6.2823   18.909   4.2721   22.657   9.3509   17.921   4.8026   41.229   11.095   40.719   5.8973 0.5096512 12.56461 
1 1 1    9   41   21 o   48.252   4.8524   22.795   4.2141   34.031   8.4971   19.130   4.8530   54.437   7.8045   42.066   5.7682 12.37039 9.704813 
1 1 1    9   41   22 o   21.045   6.1700   3.5874   4.0806  -1.0629   8.6282   4.9273   4.6313   20.534   9.3707   21.557   8.0291 -1.023504 12.34000 
1 1 1    9   41   23 o   24.214   6.5003   6.5992   4.0305   7.4086   7.7491   6.2990   4.7191   25.262   10.116   23.167   8.1653 2.095449 13.00056 
1 1 1    9   41   24 o   19.677   5.8419   2.8498   3.9240  -1.1714   7.2548   4.5127   4.6653   18.655   8.5461   20.700   7.9673 -2.045437 11.68389 
1 1 1    9   41   25 o   62.664   4.8986   48.225   5.3365   37.561   9.5014   53.140   6.4499   54.837   8.6633   70.490   4.5750 -15.65322 9.797105 
1 1 1    9   41   26 o   17.178   5.7372  -3.4285   4.8090  -3.3231   8.7080  -3.4748   5.7684   18.893   8.8847   15.464   7.2611 3.429549 11.47437 
1 1 1    9   41   27 o   22.990   6.2252   6.4795   4.0972   1.6809   8.2039   8.0742   4.7292   20.810   9.3700   25.170   8.1986 -4.360474 12.45044 
1 1 1    9   41   28 o   22.578   6.5226   3.7709   4.0454   11.724   8.4768   1.4254   4.6035   27.999   10.749   17.158   7.3917 10.84163 13.04510 
1 1 1    9   41   29 o   22.296   8.2206   0.0000   0.0000  ?   ?    6.5519   4.8309  ?   ?    22.296   8.2206      ?      ? 
1 1 1    9   42    0 o   19.685   6.9787   6.0989   3.5749   3.5354   5.5939   7.8687   4.6479   16.468   9.8270   22.902   9.9116 0.000000 0.000000 
1 1 1    9   42    1 o   62.538   2.1351   39.666   2.6659   37.868   3.8210   41.372   3.7214   61.127   3.1255   63.949   2.9097 -2.822048 4.270193 
1 1 1    9   42    2 o   30.502   3.9675   9.9778   2.3322   10.260   3.2967   9.6948   3.2997   30.970   5.5208   30.034   5.6997 0.9357605 7.935073 
1 1 1    9   42    3 o   26.118   4.7530   6.5155   2.5272   11.860   4.3119   3.7191   3.1190   32.887   6.7872   19.349   6.6555 13.53799 9.505924 
1 1 1    9   42    4 o   34.497   3.3203   12.298   2.2762   10.680   3.2036   13.948   3.2346   32.134   4.9848   36.861   4.3876 -4.726360 6.640696 
1 1 1    9   42    5 o   63.116   2.0670   40.251   2.6069   38.069   3.6129   42.622   3.7653   61.328   2.9456   64.904   2.9006 -3.575794 4.134008 
1 1 1    9   42    6 o   32.398   4.3928   10.318   2.7192   16.628   4.5712   6.8625   3.3828   39.837   5.7373   24.958   6.6537 14.87919 8.785675 
1 1 1    9   42    7 o   51.569   2.8830   26.635   2.7849   29.092   4.9760   25.514   3.3605   53.055   4.6895   50.083   3.3549 2.971550 5.765969 
1 1 1    9   42    8 o   44.043   4.1708   21.019   3.4663   18.594   5.7440   22.409   4.3471   41.557   6.9110   46.529   4.6713 -4.972858 8.341686 
1 1 1    9   42    9 o   13.421   4.5340  -6.8103   3.3496  -2.2918   5.2323  -9.9481   4.3602   16.154   7.3519   10.687   5.3081 5.466891 9.067907 
1 1 1    9   42   10 o   48.954   3.7752   25.626   3.4588   23.268   5.8816   26.873   4.2764   46.780   6.2864   51.128   4.1821 -4.347790 7.550379 
1 1 1    9   42   11 o   23.134   7.6262   0.0000   0.0000  ?   ?    5.7477   4.0920  ?   ?    23.134   7.6262      ?      ? 
1 1 1    9   42   12 o   44.488   4.1559   21.027   3.4928   20.469   5.9463   21.322   4.3158   43.626   6.8150   45.349   4.7585 -1.722672 8.311884 
1 1 1    9   42   13 o   37.002   6.1520   18.307   3.9160   10.383   9.1458   20.086   4.3334   30.118   11.270   43.886   4.9370 -13.76828 12.30396 
1 1 1    9   42   14 o   42.377   4.3297   18.529   3.4889   21.651   6.1129   17.022   4.2489   44.561   6.8590   40.193   5.2856 4.367798 8.659321 
1 1 1    9   42   15 o   51.733   4.3985   28.404   4.5019   25.528   5.8645   32.529   7.0247   48.725   6.0180   54.740   6.4163 -6.015472 8.796912 
1 1 1    9   42   16 o   59.077   3.5427   36.102   4.0908   40.373   6.6538   33.507   5.1869   61.574   5.4031   56.580   4.5837 4.994091 7.085452 
1 1 1    9   42   17 o   28.971   5.9585   10.213   3.6409   9.1085   5.9565   10.872   4.6004   27.476   9.2011   30.466   7.5732 -2.989857 11.91695 
1 1 1    9   42   18 o   55.182   4.3682   33.279   4.2724   32.798   8.0926   33.465   5.0306   53.812   7.5194   56.552   4.4478 -2.740116 8.736394 
1 1 1    9   42   19 o   35.535   6.0377   15.899   4.1147   13.069   7.5405   17.099   4.9102   31.575   10.352   39.495   6.2162 -7.920082 12.07537 
1 1 1    9   42   20 o   52.136   4.6107   29.476   4.2466   32.146   8.2757   28.522   4.9476   52.444   7.8901   51.829   4.7730 0.6144562 9.221486 
1 1 1    9   42   21 o   15.055   6.8444   0.0000   0.0000  ?   ?   -1.3481   4.5081  ?   ?    15.055   6.8444      ?      ? 
1 1 1    9   42   22 o   34.210   6.3446   12.401   4.0315   23.624   8.0914   8.6950   4.6497   42.039   9.7960   26.380   8.0655 15.65903 12.68912 
1 1 1    9   42   23 o   46.219   6.9306   27.249   6.5440   45.880   10.350   14.839   8.4468   60.838   8.5059   31.600   10.945 29.23896 13.86127 
1 1 1    9   42   24 o   18.902   5.9829  -0.5089   4.4752   4.7774   7.5831  -3.3338   5.5435   22.573   9.5981   15.230   7.1455 7.343095 11.96585 
1 1 1    9   42   25 o   54.673   5.0735   36.503   4.4468   32.221   8.7732   37.983   5.1585   49.646   9.1813   59.700   4.3204 -10.05322 10.14705 
1 1 1    9   42   26 f   20.030   5.9346   3.4305   4.0108  -2.2136   8.1756   5.2193   4.6027   18.753   8.7765   21.307   7.9906 -2.554073 11.86918 
1 1 1    9   42   27 o   24.351   6.7276   6.8678   4.2141   12.525   8.4793   5.0122   4.8564   27.939   10.744   20.762   8.1002 7.177364 13.45521 
1 1 1    9   43    0 o   20.403   6.6860   5.9539   3.2491   9.5758   4.9333   3.1795   4.3177   25.715   10.069   15.091   8.7986 0.000000 0.000000 
1 1 1    9   43    1 o   62.688   2.1007   39.859   2.6333   39.936   3.6948   39.779   3.7541   62.757   2.9437   62.618   2.9976 0.1395912 4.201312 
1 1 1    9   43    2 o   64.861   2.5409   44.073   3.1885   37.425   4.9461   48.800   4.1708   60.367   4.0967   69.355   3.0069 -8.987762 5.081776 
1 1 1    9   43    3 o   49.425   3.4995   25.814   3.3937   29.061   4.5968   21.923   5.0315   53.120   4.3268   45.731   5.5013 7.389294 6.998967 
1 1 1    9   43    4 o   86.310   2.0671   75.223   3.5269   77.302   5.4479   73.724   4.6274   87.252   3.1220   85.368   2.7103 1.883690 4.134284 
1 1 1    9   43    5 o   26.065   4.8476   6.8762   2.5094   10.504   4.2830   4.9801   3.0966   30.666   7.1149   21.464   6.5860 9.202257 9.695191 
1 1 1    9   43    6 o   73.084   3.1545   56.607   4.3669   60.586   5.4953   49.790   7.1933   77.068   3.5653   69.100   5.2050 7.967575 6.308973 
1 1 1    9   43    7 o   21.261   5.4206   4.1090   3.0299   6.4241   4.4659   2.1347   4.1242   24.261   7.9670   18.262   7.3524 5.998520 10.84117 
1 1 1    9   43    8 o   44.008   4.1318   20.788   3.3905   19.534   5.8556   21.420   4.1585   42.529   6.8842   45.487   4.5711 -2.957684 8.263586 
1 1 1    9   43    9 o   43.733   4.0215   18.995   3.4080   26.669   5.6808   14.680   4.2596   50.225   5.6553   37.240   5.7191 12.98510 8.043042 
1 1 1    9   43   10 o  123.224   2.1297  154.206   4.9575  155.234   8.5537  153.686   6.0835  123.189   3.4718  123.258   2.4678 -0.6916046E-01 4.259456 
1 1 1    9   43   11 o   29.515   5.7111   10.099   3.3598   10.397   5.7443   9.9437   4.1423   29.495   8.9542   29.535   7.0914 -0.4061508E-01 11.42212 
1 1 1    9   43   12 o  117.877   2.2530  141.535   4.9812  143.205   8.7227  140.726   6.0679  117.957   3.6974  117.796   2.5756 0.1614838 4.506029 
1 1 1    9   43   13 o   34.947   5.5377   14.337   3.6654   14.050   6.0844   14.501   4.5922   33.976   8.8623   35.917   6.6428 -1.941380 11.07547 
1 1 1    9   43   14 o   74.004   3.4376   57.540   5.0786   54.081   6.9350   61.539   7.4578   71.631   4.8408   76.378   4.8822 -4.746521 6.875237 
1 1 1    9   43   15 o   58.039   3.6442   36.284   4.0365   33.810   6.6397   37.734   5.0838   55.890   5.9400   60.188   4.2233 -4.297951 7.288334 
1 1 1    9   43   16 o   30.165   6.3038   11.789   4.0391   8.3546   7.8368   13.031   4.7133   26.807   10.324   33.523   7.2357 -6.716593 12.60755 
1 1 1    9   43   17 o   66.697   3.9265   43.146   4.5356   58.725   9.6059   38.677   5.1453   72.606   6.6151   60.789   4.2321 11.81668 7.853063 
1 1 1    9   43   18 o   32.217   6.3971   11.799   3.9174   17.418   7.6106   9.7743   4.5691   36.049   10.135   28.386   7.8080 7.662886 12.79414 
1 1 1    9   43   19 o   37.301   5.7579   13.825   3.6431   25.247   7.8865   10.727   4.1076   44.471   9.1801   30.132   6.9526 14.33948 11.51576 
1 1 1    9   43   20 o   32.732   6.7440   13.886   4.5405   17.040   7.5960   12.133   5.6636   34.904   10.228   30.559   8.7926 4.345045 13.48800 
1 1 1    9   43   21 o   40.438   6.6653   22.179   5.0861   19.914   9.3058   23.143   6.0735   36.061   11.480   44.815   6.7762 -8.754547 13.33051 
1 1 1    9   43   22 o   41.755   7.4256   24.644   6.1887   24.471   9.1640   24.790   8.3912   40.967   10.965   42.542   10.017 -1.574860 14.85113 
1 1 1    9   43   23 o   52.157   4.7808   28.870   4.4806   38.385   8.8656   25.607   5.1926   56.108   7.9005   48.206   5.3858 7.901745 9.561585 
1 1 1    9   43   24 o   29.476   6.7064   10.108   3.9183   17.088   8.2537   8.0777   4.4520   33.678   10.821   25.275   7.9257 8.402397 13.41274 
1 1 1    9   43   25 o   26.308   6.3139   10.170   4.2785   3.7227   8.9483   12.080   4.8714   21.995   9.8489   30.622   7.9031 -8.626114 12.62780 
1 1 1    9   44    0 o  130.125   2.1736  170.703   5.6361  176.593   8.3161  165.699   7.6649  132.165   3.1501  128.084   2.9958 0.000000 0.000000 
1 1 1    9   44    1 o   62.547   2.5311   39.944   3.0777   40.569   4.9868   39.560   3.9114   62.771   3.9722   62.323   3.1380 0.4476204 5.062192 
1 1 1    9   44    2 o  106.209   1.8604  115.150   3.8157  110.816   6.2031  117.789   4.8396  104.400   2.9708  108.018   2.2402 -3.618202 3.720776 
1 1 1    9   44    3 o   84.569   2.0949   72.108   3.4359   75.257   5.6403   70.250   4.3326   85.864   3.2844   83.275   2.6014 2.589363 4.189834 
1 1 1    9   44    4 o   89.327   2.5866   82.033   4.3761   81.408   7.4760   82.358   5.3974   88.693   4.2145   89.960   2.9999 -1.267105 5.173155 
1 1 1    9   44    5 o   38.994   4.3885   16.633   3.3040   19.443   4.6983   13.883   4.6472   42.815   5.4867   35.173   6.8506 7.642105 8.776956 
1 1 1    9   44    6 f   50.946   3.6386   28.072   3.5670   35.682   4.9798   20.053   5.1118   58.649   4.2454   43.243   5.9105 15.40657 7.277194 
1 1 1    9   44    7 o   16.712   5.1831  -0.0312   3.2984   0.0906   4.4172  -0.1848   4.9588   16.398   7.1538   17.026   7.5020 -0.6286373 10.36616 
1 1 1    9   44    8 o   54.761   3.4681   31.793   3.7080   30.458   5.8326   32.699   4.8036   53.463   5.4549   56.060   4.2844 -2.597710 6.936221 
1 1 1    9   44    9 o   32.089   5.5462   12.249   3.5085   11.222   5.4459   12.978   4.5874   30.484   8.5746   33.694   7.0368 -3.210423 11.09232 
1 1 1    9   44   10 o   37.987   4.8536   15.930   3.5072   17.316   5.7162   15.093   4.4415   38.614   7.6743   37.359   5.9443 1.255451 9.707199 
1 1 1    9   44   11 o   57.987   3.8006   35.881   4.4025   38.089   6.2701   33.734   6.1830   59.837   5.2393   56.137   5.5071 3.700138 7.601202 
1 1 1    9   44   12 o   74.650   4.1116   58.961   5.4828   62.954   10.500   57.465   6.4287   75.123   6.9887   74.176   4.3334 0.9468842 8.223164 
1 1 1    9   44   13 o   28.560   6.2830   10.042   3.9655   9.6667   5.8681   10.357   5.3798   28.016   9.1325   29.105   8.6314 -1.089233 12.56601 
1 1 1    9   44   14 o   68.008   4.3930   49.658   5.6149   47.254   6.8085   54.771   9.9277   66.500   5.1192   69.516   7.1405 -3.016571 8.785981 
1 1 1    9   44   15 o   56.584   7.6050   37.179   8.6065   37.179   8.6065  ?   ?    56.584   7.6050  ?   ?       ?      ? 
1 1 1    9   44   16 o   57.377   4.6277   38.614   4.8666   31.965   8.2108   42.214   6.0424   51.909   7.9088   62.845   4.8074 -10.93643 9.255317 
1 1 1    9   44   17 o   45.834   5.6469   22.604   4.7180   33.910   9.0101   18.334   5.5379   52.424   8.5936   39.244   7.3280 13.17962 11.29374 
1 1 1    9   44   18 o   43.771   5.5829   21.528   4.5957   29.843   8.0911   17.568   5.5839   49.469   8.1780   38.073   7.6023 11.39655 11.16574 
1 1 1    9   44   19 o   21.454   6.1186   4.0920   4.4461  -1.9400   7.2263   7.7664   5.6400   18.118   8.3910   24.789   8.9073 -6.670477 12.23717 
1 1 1    9   44   20 o   31.732   7.8241   0.0000   0.0000  ?   ?    12.556   4.9406  ?   ?    31.732   7.8241      ?      ? 
1 1 1    9   44   21 o   37.888   6.0346   19.500   4.1221   15.763   8.1018   20.805   4.7882   32.437   10.731   43.338   5.5242 -10.90138 12.06928 
1 1 1    9   44   22 o   16.766   5.6410  -3.6729   3.9554   1.4309   8.6846  -5.0087   4.4429   21.002   9.5352   12.530   6.0300 8.472253 11.28191 
1 1 1    9   44   23 o   18.836   5.9192   0.5519   3.9483   5.8536   7.7051  -1.3360   4.5979   22.822   9.6886   14.849   6.8030 7.973536 11.83848 
1 1 1    9   44   24 o   15.435   5.1975  -2.4894   4.0612  -8.9573   8.6615  -0.6667   4.5980   15.907   7.8332   14.963   6.8334 0.9436140 10.39495 
1 1 1    9   45    0 o   32.587   7.4148   16.655   4.5705   19.088   5.3789   10.335   8.6684   41.214   7.1024   23.960   13.018 0.000000 0.000000 
1 1 1    9   45    1 f   66.720   3.1979   46.446   4.1024   46.013   5.1371   47.208   6.8161   66.705   3.8506   66.735   5.1068 -0.3062439E-01 6.395852 
1 1 1    9   45    2 o   58.085   3.5343   36.826   3.8935   40.281   4.9561   31.255   6.2924   62.343   3.9749   53.828   5.8450 8.515102 7.068512 
1 1 1    9   45    3 o   19.294   5.3317   3.1089   2.9981   4.1795   4.3533   2.1429   4.1351   20.642   7.7653   17.945   7.3080 2.697327 10.66335 
1 1 1    9   45    4 o   17.606   5.1323   1.3050   3.0268   3.7669   4.4162  -0.8761   4.1567   20.160   7.7533   15.051   6.7268 5.108323 10.26468 
1 1 1    9   45    5 o   17.443   5.3237   0.1857   3.5930   3.0026   4.4205  -5.2984   6.1680   19.266   7.6672   15.619   7.3879 3.647326 10.64741 
1 1 1    9   45    6 o   83.904   2.3313   72.437   3.8963   66.017   5.5631   78.618   5.4587   80.129   3.4713   87.678   3.1129 -7.549606 4.662668 
1 1 1    9   45    7 o   16.849   5.0009   0.3847   2.9921   3.6288   4.4200  -2.3596   4.0653   19.967   7.7405   13.731   6.3339 6.236404 10.00171 
1 1 1    9   45    8 o   90.293   2.4210   83.104   4.1778   86.409   7.0845   81.342   5.1731   91.302   3.8797   89.284   2.8970 2.018112 4.841936 
1 1 1    9   45    9 o   35.718   5.2205   15.030   3.5954   13.102   5.6308   16.357   4.6718   32.725   8.5207   38.711   6.0343 -5.986248 10.44103 
1 1 1    9   45   10 o   24.951   5.9269   7.3264   3.4385   7.8198   5.4794   7.0059   4.4162   25.523   8.8173   24.378   7.9226 1.145618 11.85383 
1 1 1    9   45   11 o   35.328   4.9161   14.099   3.3918   20.864   5.1221   8.8168   4.5265   43.661   5.8658   26.996   7.8908 16.66483 9.832201 
1 1 1    9   45   12 o   42.904   4.6193   21.029   3.7820   19.512   5.8021   22.151   4.9871   40.691   7.4032   45.118   5.5268 -4.427330 9.238660 
1 1 1    9   45   13 o   37.070   6.8223   18.174   5.0234   18.421   8.1453   18.023   6.3815   36.261   10.581   37.880   8.6153 -1.619896 13.64464 
1 1 1    9   45   14 f   43.686   5.5086   20.949   4.1998   27.935   8.3199   18.560   4.8651   46.536   9.2678   40.835   5.9571 5.701473 11.01721 
1 1 1    9   45   15 o   19.204   5.6375   2.4440   3.8587  -5.1448   7.3046   5.3814   4.5445   16.721   7.9698   21.686   7.9754 -4.965322 11.27498 
1 1 1    9   45   16 o   26.198   6.5198   8.8956   4.0353   8.0766   8.0971   9.1663   4.6545   25.404   10.271   26.992   8.0333 -1.588428 13.03965 
1 1 1    9   45   17 o   19.866   5.7546   3.3455   3.8510  -4.3117   7.9645   5.6819   4.3994   17.760   8.3981   21.973   7.8697 -4.212662 11.50913 
1 1 1    9   45   18 o   32.150   5.9109   14.528   3.9606   9.0657   7.6452   16.532   4.6303   26.001   10.159   38.300   6.0448 -12.29909 11.82171 
1 1 1    9   45   19 o   35.917   7.0108   0.0000   0.0000  ?   ?    15.435   4.8564  ?   ?    35.917   7.0108      ?      ? 
1 1 1    9   45   20 o   19.543   6.1209  -2.4428   4.0036   10.315   8.6504  -5.9205   4.5164   26.879   10.717   12.206   5.9176 14.67328 12.24181 
1 1 1    9   45   21 o   21.459   5.9680   4.6131   4.4139  -4.0988   7.4372   9.3501   5.4841   16.846   8.0325   26.071   8.8287 -9.224485 11.93592 
1 1 1    9   46    0 o   49.620   10.452   30.368   9.1289   30.368   9.1289   30.368   9.1289   49.620   10.452   49.620   10.452 0.000000 0.000000 
1 1 1    9   46    1 o   37.338   5.9428   16.960   4.3376   15.601   6.0660   18.383   6.2050   35.599   8.6032   39.078   8.2009 -3.479183 11.88566 
1 1 1    9   46    2 o   38.769   5.0036   16.636   3.5981   15.404   4.3958   19.136   6.2633   37.587   5.8474   39.951   8.1212 -2.363308 10.00728 
1 1 1    9   46    3 o   56.557   3.9210   34.511   4.3646   34.029   5.6836   35.204   6.8141   56.455   5.0337   56.660   6.0132 -0.2046585 7.841974 
1 1 1    9   46    4 o   25.345   5.8330   5.8773   3.3974   2.5427   4.0767   13.458   6.1465   18.138   7.3069   32.552   9.0943 -14.41359 11.66603 
1 1 1    9   46    5 o   59.913   2.7816   37.131   3.3072   39.812   5.0618   35.134   4.3685   61.677   4.1035   58.150   3.7563 3.526699 5.563116 
1 1 1    9   46    6 o   48.832   3.4569   24.983   3.3270   31.735   5.0592   19.838   4.4163   54.702   4.6243   42.962   5.1397 11.73954 6.913839 
1 1 1    9   46    7 o   35.942   4.9319   15.470   3.3861   18.154   4.4867   11.918   5.1612   40.851   5.4915   31.033   8.1938 9.818340 9.863848 
1 1 1    9   46    8 o   66.333   3.1292   46.388   4.0360   47.468   6.5339   45.722   5.1322   66.528   4.9107   66.138   3.8799 0.3894424 6.258450 
1 1 1    9   46    9 o   21.344   5.6930   4.1422   3.3289   8.0881   5.4456   1.7880   4.2064   25.405   8.7888   17.282   7.2385 8.122988 11.38591 
1 1 1    9   46   10 o   25.737   5.9020   6.9422   3.6626   13.907   6.0153   2.8387   4.6171   32.673   8.9464   18.802   7.7003 13.87124 11.80395 
1 1 1    9   46   11 o   58.343   4.3630   0.0000   0.0000  ?   ?    36.156   5.0910  ?   ?    58.343   4.3630      ?      ? 
1 1 1    9   46   12 f   41.156   5.4289   18.929   4.0541   24.833   7.5273   16.517   4.8116   44.100   8.8461   38.211   6.2961 5.888741 10.85789 
1 1 1    9   46   13 o   65.755   3.8455   45.289   4.4768   52.579   8.8503   42.783   5.1897   67.846   6.5223   63.664   4.0758 4.182438 7.691060 
1 1 1    9   46   14 o   42.292   5.5060   21.753   4.0294   21.541   7.6290   21.835   4.7452   39.947   9.6443   44.638   5.3153 -4.690521 11.01203 
1 1 1    9   46   15 o   37.993   5.7991   18.166   3.9669   17.717   7.4604   18.343   4.6840   35.444   10.057   40.541   5.7768 -5.097149 11.59825 
1 1 1    9   46   16 o   27.189   6.6700   9.4715   3.9803   11.177   8.5447   8.9990   4.4981   27.704   10.758   26.674   7.8882 1.030344 13.33990 
1 1 1    9   46   17 o   28.300   6.5341   10.840   4.0029   10.223   8.4192   11.021   4.5501   26.877   10.617   29.723   7.6190 -2.846018 13.06812 
1 1 1    9   46   18 o   21.066   6.0684   4.7378   3.9781   1.9124   7.5463   5.8251   4.6814   20.207   9.0465   21.924   8.0909 -1.716751 12.13681 
1 1 1    9   46   19 o   20.191   6.1007   4.0401   4.0219   2.0699   8.7054   4.5748   4.5349   20.464   9.3694   19.919   7.8160 0.5451164 12.20145 
1 1 1    9   47    0 o   17.127   7.7646   2.1986   5.9211   7.7165   8.9586  -2.0815   7.8901   20.581   12.366   13.674   9.3931 0.000000 0.000000 
1 1 1    9   47    1 o   23.237   6.9879   4.6649   5.1679   7.6906   9.8668   3.5211   6.0666   25.743   10.947   20.730   8.6882 5.012617 13.97588 
1 1 1    9   47    2 o   22.548   6.3272   4.8285   4.8600  -4.0813   8.4596   9.2179   5.9377   18.480   8.7097   26.616   9.1803 -8.136543 12.65449 
1 1 1    9   47    3 o   45.192   5.4549   24.881   4.6190   15.791   6.4218   34.623   6.6485   34.665   9.1339   55.718   5.9662 -21.05308 10.90976 
1 1 1    9   47    4 o   46.322   4.9525   24.861   4.5742   27.282   6.5630   22.575   6.3787   48.758   6.7303   43.887   7.2672 4.870716 9.904962 
1 1 1    9   47    5 o   50.923   5.4924   30.067   4.4184   29.284   4.9953   32.882   9.4712   52.190   4.7857   49.656   9.8876 2.534279 10.98488 
1 1 1    9   47    6 o   39.180   6.4229   22.584   4.2156   24.046   4.6212   15.335   10.290   47.206   4.8947   31.153   11.877 16.05278 12.84574 
1 1 1    9   47    7 o   45.135   6.2440   23.328   4.2988   21.836   4.7331   30.358   10.273   44.696   5.2947   45.574   11.310 -0.8778114 12.48797 
1 1 1    9   47    8 o   25.029   5.8630   7.6026   3.3524   9.5124   5.4016   6.4061   4.2755   27.056   8.7596   23.002   7.7953 4.054165 11.72594 
1 1 1    9   47    9 o   24.176   6.2286   7.2349   3.7827   6.7281   6.8225   7.4599   4.5453   23.872   9.5173   24.480   8.0376 -0.6082993 12.45717 
1 1 1    9   47   10 f   59.569   5.0419   0.0000   0.0000  ?   ?    38.556   6.0068  ?   ?    59.569   5.0419      ?      ? 
1 1 1    9   47   11 o   28.271   6.4993   10.312   3.9642   12.108   7.3685   9.5806   4.7027   29.078   10.208   27.463   8.0480 1.615517 12.99868 
1 1 1    9   47   12 o   27.896   7.0657   10.912   4.9677   11.217   7.6962   10.694   6.5040   27.967   10.363   27.825   9.6070 0.1417255 14.13139 
1 1 1    9   47   13 o   21.432   5.7960   5.0629   3.8846  -2.8135   7.5410   7.9080   4.5322   17.865   8.3730   25.000   8.0169 -7.134916 11.59210 
1 1 1    9   47   14 o   22.631   6.3939   5.3781   3.9074   7.8104   7.9146   4.5943   4.4931   24.805   10.107   20.457   7.8337 4.347263 12.78780 
1 1 1    9   47   15 o   57.001   4.3928   38.389   4.3875   34.145   8.1059   40.148   5.2180   52.743   7.6843   61.258   4.2590 -8.515274 8.785662 
1 1 1    9   47   16 o   27.898   6.3018   11.408   3.9715   9.4406   7.5825   12.151   4.6622   25.159   10.032   30.637   7.6289 -5.477873 12.60357 
1 1 1    9   48    0 o   32.181   8.8665   16.184   6.1534   26.643   9.5968   8.8820   8.0188   42.872   12.867   21.491   12.202 0.000000 0.000000 
1 1 1    9   48    1 o   31.694   7.4954   13.726   5.3010   11.373   6.4227   18.754   9.3885   28.808   9.5543   34.579   11.552 -5.770805 14.99076 
1 1 1    9   48    2 o   39.741   6.9606   20.073   5.2497   16.586   6.3636   27.502   9.2884   35.522   8.9541   43.961   10.659 -8.439388 13.92112 
1 1 1    9   48    3 o   76.493   4.1557   62.477   5.9750   56.974   7.1912   74.747   10.738   72.472   4.9614   80.513   6.6683 -8.040230 8.311487 
1 1 1    9   48    4 o   24.106   6.3583   6.9732   4.7770   11.330   5.8377  -1.8561   8.3107   29.071   9.0677   19.140   8.9157 9.931099 12.71669 
1 1 1    9   48    5 o   94.639   3.8552   96.909   6.8049   93.441   8.2201  104.463   12.131   93.563   4.3928   95.715   6.3368 -2.152153 7.710494 
1 1 1    9   48    6 o   25.667   7.0760   8.3872   5.0324   7.1435   6.2080   10.771   8.5945   23.947   9.1970   27.387   10.756 -3.439711 14.15202 
1 1 1    9   48    7 o   66.861   5.1081   52.920   6.7993   52.513   9.2014   53.411   10.091   67.093   6.8572   66.628   7.5730 0.4651566 10.21620 
1 1 1    9   48    8 o   20.071   5.9720   2.4514   4.4931  -4.0927   7.2598   6.5143   5.7203   16.977   8.0232   23.164   8.8480 -6.186760 11.94402 
1 1 1    9   48    9 o   22.095   6.4098   5.1847   4.5236   4.0896   7.1295   5.9226   5.8526   21.623   9.2536   22.568   8.8720 -0.9448681 12.81961 
1 1 1    9   48   10 o   20.153   8.6252   0.0000   0.0000  ?   ?    3.1056   6.1951  ?   ?    20.153   8.6252      ?      ? 
1 1 1    9   48   11 o   36.918   5.8228   19.168   4.0985   13.109   7.3625   21.889   4.9337   29.623   10.222   44.213   5.5795 -14.58996 11.64561 
1 1 1    9   48   12 o   23.033   6.3388   4.6364   3.8809   13.372   7.6159   1.5723   4.5104   29.148   10.363   16.919   7.3030 12.22919 12.67761 
1 1 1    9   48   13 o   39.779   6.0845   22.297   4.2867   20.241   8.3065   23.044   5.0046   34.775   10.810   44.783   5.5876 -10.00803 12.16907 
1 1 1    9   49    0 o   91.837   6.5298   92.096   11.872   92.096   11.872   92.096   11.872   91.837   6.5298   91.837   6.5298 0.000000 0.000000 
1 1 1    9   49    1 o   23.225   6.9698   2.0757   6.4132  -8.8824   8.9076   13.869   9.2409   16.867   8.2152   29.582   11.262 -12.71529 13.93960 
1 1 1    9   49    2 f   21.187   6.3390   3.8101   4.9415   6.8843   6.0026  -2.6538   8.7040   23.453   9.0352   18.922   8.8935 4.531855 12.67796 
1 1 1    9   49    3 f   36.234   6.9675   19.359   5.1869   20.631   6.3153   16.722   9.0923   40.357   8.1097   32.112   11.332 8.244480 13.93510 
1 1 1    9   49    4 o   33.829   6.6159   18.318   5.3060   22.632   6.3316   8.1431   9.7241   42.653   7.7043   25.005   10.757 17.64806 13.23181 
1 1 1    9   49    5 o   62.520   5.6529   48.616   7.0303   44.725   9.3665   53.637   10.639   59.973   7.8089   65.067   8.1758 -5.094223 11.30586 
1 1 1    9   49    6 o   50.764   6.7487   35.642   6.6278   35.616   8.7916   35.676   10.088   52.464   8.3787   49.064   10.582 3.400219 13.49743 
1 1 1    9   49    7 o   60.212   8.2053   0.0000   0.0000  ?   ?    47.125   9.8811  ?   ?    60.212   8.2053      ?      ? 
1 1 1    9   49    8 o   39.244   8.5937   0.0000   0.0000  ?   ?    21.171   6.5602  ?   ?    39.244   8.5937      ?      ? 
1 1 1   10    0    0 f   74.024   6.1681   55.943   9.0092   55.943   9.0092   55.943   9.0092   74.024   6.1681   74.024   6.1681 0.000000 0.000000 
1 1 1   10    0    1 o  223.409   3.0564  499.460   13.651  499.460   13.651  499.460   13.651  223.409   3.0564  223.409   3.0564 0.000000 0.000000 
1 1 1   10    0    2 o  260.438   2.8258  688.878   14.106  642.453   23.126  716.382   17.800  253.306   4.5682  267.570   3.3275 0.000000 0.000000 
1 1 1   10    0    3 o  351.658   3.3894  1232.60   22.439  1252.92   39.108  1222.63   27.397  353.759   5.5305  349.557   3.9199 0.000000 0.000000 
1 1 1   10    0    4 o  138.820   2.6177  193.107   6.7343  193.294   12.016  193.022   8.1313  138.808   4.3377  138.831   2.9314 0.000000 0.000000 
1 1 1   10    0    5 o  933.425   6.4506  8713.20  120.253  8476.08  165.256  8980.06  175.316  919.965   8.9835  946.884   9.2595 0.000000 0.000000 
1 1 1   10    0    6 o  109.442   2.3181  120.057   5.0538  130.569   7.2467  110.104   7.0517  114.125   3.1803  104.758   3.3734 0.000000 0.000000 
1 1 1   10    0    7 o  352.003   2.7533  1239.40   19.370  1226.26   26.946  1253.45   27.864  350.075   3.8497  353.931   3.9374 0.000000 0.000000 
1 1 1   10    0    8 o  119.911   2.3325  144.523   5.5668  156.279   7.8276  132.493   7.9183  124.883   3.1384  114.939   3.4514 0.000000 0.000000 
1 1 1   10    0    9 o  324.712   2.6090  1055.01   16.938  1052.61   23.867  1057.45   24.042  324.341   3.6804  325.084   3.6989 0.000000 0.000000 
1 1 1   10    0   10 o   15.666   7.0731   1.1074   4.5759   2.0619   5.4853  -1.0771   8.2982   15.362   9.4421   15.969   10.534 0.000000 0.000000 
1 1 1   10    0   11 o  293.780   3.0843  860.662   16.762  855.381   20.158  872.495   30.175  292.379   3.4483  295.182   5.1148 0.000000 0.000000 
1 1 1   10    0   12 o  220.314   2.8556  495.089   11.601  510.542   14.058  462.091   20.543  225.868   3.1133  214.759   4.7881 0.000000 0.000000 
1 1 1   10    0   13 o  317.743   2.6023  1009.60   16.526  1040.81   23.735  980.232   23.025  322.508   3.6808  312.979   3.6795 0.000000 0.000000 
1 1 1   10    0   14 o  145.818   2.6510  216.807   7.4312  198.701   12.004  228.059   9.4626  140.736   4.2733  150.900   3.1384 0.000000 0.000000 
1 1 1   10    0   15 o  197.358   2.2111  389.857   8.7211  387.397   12.210  392.419   12.461  196.723   3.1051  197.993   3.1486 0.000000 0.000000 
1 1 1   10    0   16 o   25.695   7.6483   9.2092   4.3595   13.256   6.1829   5.2082   6.1478   31.998   10.823   19.393   10.810 0.000000 0.000000 
1 1 1   10    0   17 o   29.526   7.6619   12.563   4.6666   15.886   5.9178   7.0991   7.5887   36.757   9.3234   22.296   12.161 0.000000 0.000000 
1 1 1   10    0   18 o  137.187   2.2658  188.587   6.2064  196.221   8.8162  181.087   8.7386  139.948   3.1534  134.425   3.2546 0.000000 0.000000 
1 1 1   10    0   19 o  343.698   2.7316  1181.68   18.758  1163.73   25.961  1201.28   27.133  340.974   3.8080  346.423   3.9173 0.000000 0.000000 
1 1 1   10    0   20 o   36.125   6.4926   15.408   4.0426   15.925   5.5434   14.820   5.9083   37.259   8.5556   34.991   9.7683 0.000000 0.000000 
1 1 1   10    0   21 o   49.887   4.3893   25.861   4.2123   30.323   6.0610   21.693   5.8584   54.135   5.7110   45.639   6.6669 0.000000 0.000000 
1 1 1   10    0   22 o  290.010   2.4506  841.737   14.207  830.009   19.856  854.039   20.336  287.941   3.4490  292.079   3.4824 0.000000 0.000000 
1 1 1   10    0   23 o  170.033   2.0986  289.534   7.1316  289.791   10.075  289.276   10.096  170.109   2.9634  169.957   2.9722 0.000000 0.000000 
1 1 1   10    0   24 o   46.996   4.7968   24.088   4.0301   28.494   5.5008   18.983   5.9212   52.528   5.3354   41.464   7.9731 0.000000 0.000000 
1 1 1   10    0   25 o  299.368   2.5134  894.616   15.002  861.483   20.331  934.219   22.228  293.310   3.4669  305.426   3.6400 0.000000 0.000000 
1 1 1   10    0   26 o  235.452   3.1762  555.153   14.951  555.153   14.951  555.153   14.951  235.452   3.1762  235.452   3.1762 0.000000 0.000000 
1 1 1   10    0   27 o  380.093   2.9562  1447.49   22.463  1434.14   31.476  1461.35   32.068  378.310   4.1612  381.876   4.1999 0.000000 0.000000 
1 1 1   10    0   28 o   53.542   5.0215   31.392   4.7759   35.616   6.2021   25.238   7.4857   58.879   5.3500   48.205   8.4994 0.000000 0.000000 
1 1 1   10    0   29 o  147.549   2.8925  218.436   7.7139  218.224   9.1409  218.963   14.377  147.551   3.1006  147.546   4.8839 0.000000 0.000000 
1 1 1   10    0   30 o   59.260   3.6509   36.013   4.2633   34.947   5.9775   37.117   6.0822   58.337   5.2016   60.184   5.1244 0.000000 0.000000 
1 1 1   10    0   31 o   64.832   4.0742   42.172   5.1040   48.353   8.2431   38.328   6.4999   68.572   6.1021   61.091   5.4000 0.000000 0.000000 
1 1 1   10    0   32 o  144.261   2.3001  208.162   6.6192  221.495   9.6672  196.394   9.0821  148.603   3.2562  139.918   3.2494 0.000000 0.000000 
1 1 1   10    0   33 o  141.475   2.2666  200.704   6.4042  196.491   8.9250  205.175   9.1949  139.945   3.1924  143.005   3.2185 0.000000 0.000000 
1 1 1   10    0   34 o  168.174   2.2806  283.617   7.6642  280.451   10.831  286.793   10.847  167.231   3.2411  169.118   3.2094 0.000000 0.000000 
1 1 1   10    0   35 o  109.648   3.2782  122.150   6.6684  119.302   11.732  123.509   8.1051  108.494   5.4355  110.801   3.6663 0.000000 0.000000 
1 1 1   10    0   36 o  146.529   2.3931  214.695   6.9903  230.839   10.289  200.858   9.5260  151.629   3.3968  141.429   3.3720 0.000000 0.000000 
1 1 1   10    0   37 o  101.727   3.9075  102.623   7.7165  116.767   12.620   94.177   9.7518  107.113   5.9292   96.340   5.0911 0.000000 0.000000 
1 1 1   10    0   38 o   21.486   7.9830   6.8579   4.5712   5.1322   6.3692   8.6912   6.5646   19.133   10.871   23.838   11.693 0.000000 0.000000 
1 1 1   10    0   39 o   22.293   8.6726   7.4742   5.5548   9.0181   6.4375   2.9742   10.990   24.250   11.619   20.336   12.879 0.000000 0.000000 
1 1 1   10    0   40 o   13.629   6.3377  -1.6164   4.4502   2.6914   6.2047  -6.1800   6.3863   16.295   10.029   10.964   7.7519 0.000000 0.000000 
1 1 1   10    0   41 o   22.617   7.6515   7.7034   4.3507   11.116   6.0127   3.9534   6.3032   27.674   11.177   17.559   10.453 0.000000 0.000000 
1 1 1   10    0   42 o   13.456   6.2088  -1.5766   4.2600   3.4095   5.8911  -7.0416   6.1676   16.610   10.004   10.302   7.3570 0.000000 0.000000 
1 1 1   10    0   43 o   13.946   6.6307  -1.2683   4.8834  -2.0692   8.1493  -0.8196   6.0999   14.638   9.8876   13.254   8.8373 0.000000 0.000000 
1 1 1   10    0   44 o   43.864   7.2027   21.159   5.2686   31.577   9.3743   16.349   6.3699   52.030   10.074   35.698   10.297 0.000000 0.000000 
1 1 1   10    0   45 o   45.743   8.0034   25.757   6.3221   33.809   9.7464   19.908   8.3068   53.668   10.090   37.818   12.426 0.000000 0.000000 
1 1 1   10    0   46 o   14.877   10.024  -1.0669   8.2815  -1.0669   8.2815  -1.0669   8.2815   14.877   10.024   14.877   10.024 0.000000 0.000000 
1 1 1   10    0   47 o   12.714   6.2927  -4.9814   5.6285  -4.2318   7.9119  -5.7495   8.0087   12.968   9.0194   12.461   8.7774 0.000000 0.000000 
1 1 1   10    0   48 o   19.959   11.993   7.0296   8.4252   7.0296   8.4252   7.0296   8.4252   19.959   11.993   19.959   11.993 0.000000 0.000000 
1 1 1   10    0   49 o   24.809   8.1696   7.7197   6.2393   21.225   9.0647  -4.4392   8.6010   36.404   13.471   13.214   9.2463 0.000000 0.000000 
1 1 1   10    0   50 o   23.156   9.2516   10.594   6.5077   7.9798   8.7705   13.796   9.7073   20.497   12.272   25.816   13.848 0.000000 0.000000 
1 1 1   10    1    0 o  706.466   5.7199  4994.17   80.807  4994.17   80.807  4994.17   80.807  706.466   5.7199  706.466   5.7199 0.000000 0.000000 
1 1 1   10    1    1 o  396.441   2.6054  1569.58   19.399  1579.96   33.919  1564.54   23.649  397.388   4.2678  395.493   2.9898 1.894135 5.210849 
1 1 1   10    1    2 o  401.787   2.7609  1626.26   21.979  1518.40   32.754  1714.60   29.643  389.571   4.2039  414.004   3.5801 -24.43292 5.521752 
1 1 1   10    1    3 o  721.953   3.8636  5225.17   55.333  5147.46   83.437  5286.18   73.929  717.112   5.8176  726.794   5.0860 -9.681274 7.727290 
1 1 1   10    1    4 o  116.579   1.7143  138.361   3.8200  127.310   6.2862  144.830   4.8099  112.819   2.7860  120.338   1.9985 -7.519547 3.428635 
1 1 1   10    1    5 o  436.351   2.7146  1915.04   21.494  1880.62   39.745  1929.27   25.553  433.524   4.5839  439.178   2.9092 -5.653961 5.429178 
1 1 1   10    1    6 o  336.895   2.1685  1134.46   14.605  1106.07   20.298  1164.94   21.031  332.528   3.0521  341.262   3.0813 -8.733948 4.337005 
1 1 1   10    1    7 o  261.516   1.9760  684.425   9.7913  683.008   16.785  685.157   12.055  261.300   3.2118  261.732   2.3029 -0.4321289 3.952093 
1 1 1   10    1    8 o  417.573   2.5460  1743.32   21.254  1707.42   29.545  1781.82   30.597  413.122   3.5759  422.024   3.6250 -8.902557 5.091907 
1 1 1   10    1    9 o  302.927   1.9083  914.901   11.402  935.474   17.745  900.432   14.882  305.812   2.9012  300.041   2.4799 5.771210 3.816689 
1 1 1   10    1   10 o   99.623   1.8218   99.247   3.6294  101.625   5.1726   96.941   5.0939  100.798   2.5658   98.448   2.5871 2.350616 3.643697 
1 1 1   10    1   11 o  492.590   2.5363  2426.77   24.981  2459.94   35.793  2395.28   34.881  495.868   3.6092  489.310   3.5643 6.557983 5.072503 
1 1 1   10    1   12 o  274.717   1.6896  754.768   9.2824  762.429   13.217  747.311   13.039  276.093   2.3936  273.342   2.3852 2.750824 3.379113 
1 1 1   10    1   13 o  104.659   2.0928  108.954   4.3674   98.801   5.9395  120.906   6.4442   99.380   2.9883  109.938   2.9308 -10.55766 4.185642 
1 1 1   10    1   14 o  316.235   2.3887  1001.81   14.774  1006.38   19.023  994.849   23.452  317.165   2.9990  315.305   3.7189 1.860626 4.777462 
1 1 1   10    1   15 o   71.975   2.3577   51.949   3.3865   48.819   4.8424   54.946   4.7379   69.847   3.4664   74.104   3.1968 -4.257225 4.715458 
1 1 1   10    1   16 o  246.274   1.6292  606.676   8.0243  602.028   11.294  611.414   11.402  245.322   2.3020  247.227   2.3061 -1.904770 3.258379 
1 1 1   10    1   17 o  147.634   1.7263  218.041   5.0970  216.641   7.1977  219.449   7.2189  147.158   2.4456  148.109   2.4370 -0.9508057 3.452514 
1 1 1   10    1   18 o  231.799   1.5888  537.489   7.3655  534.782   10.391  540.223   10.442  231.212   2.2471  232.386   2.2467 -1.173325 3.177588 
1 1 1   10    1   19 o  108.245   1.7218  117.211   3.7273  118.315   5.3115  116.141   5.2318  108.747   2.4422  107.743   2.4279 1.003441 3.443648 
1 1 1   10    1   20 o  214.629   1.5437  460.854   6.6262  465.813   9.3951  455.946   9.3468  215.779   2.1770  213.480   2.1892 2.298248 3.087363 
1 1 1   10    1   21 o  131.607   1.5596  173.161   4.1033  168.844   5.7007  177.803   5.9110  129.907   2.1942  133.308   2.2170 -3.401276 3.119227 
1 1 1   10    1   22 o  167.751   1.4816  281.488   4.9698  289.690   7.0767  273.507   6.9811  170.162   2.0794  165.339   2.1112 4.822540 2.963250 
1 1 1   10    1   23 o   95.862   1.7885   91.956   3.4287   93.305   4.8815   90.641   4.8169   96.556   2.5278   95.168   2.5307 1.388588 3.576930 
1 1 1   10    1   24 o   38.719   3.9436   14.879   3.0346   13.406   4.0284   16.812   4.6142   36.532   5.5134   40.905   5.6401 -4.373013 7.887280 
1 1 1   10    1   25 f  193.238   1.6305  373.728   6.2501  373.765   8.3252  373.680   9.4613  193.259   2.1539  193.217   2.4484 0.4254150E-01 3.260930 
1 1 1   10    1   26 f  162.625   1.7458  264.825   5.6752  262.017   8.1389  267.482   7.9174  161.783   2.5154  163.467   2.4217 -1.684906 3.491684 
1 1 1   10    1   27 o  100.501   1.9115  100.441   3.7957  105.568   5.9028   96.827   4.9563  102.663   2.8748   98.339   2.5200 4.323921 3.822991 
1 1 1   10    1   28 o   86.889   2.4406   75.346   4.1481   77.255   6.6318   74.119   5.3165   87.769   3.7780   86.010   3.0907 1.759224 4.881145 
1 1 1   10    1   29 o   88.434   1.9044   78.342   3.3674   76.548   4.7694   80.125   4.7552   87.422   2.7278   89.445   2.6582 -2.023033 3.808763 
1 1 1   10    1   30 o   49.808   3.3313   25.864   3.1844   29.392   4.1568   20.852   4.9542   54.116   3.8407   45.499   5.4442 8.617031 6.662608 
1 1 1   10    1   31 o  102.403   1.7857  104.944   3.6554  100.768   5.0878  109.399   5.2552  100.298   2.5363  104.507   2.5143 -4.209053 3.571360 
1 1 1   10    1   32 o   16.028   4.8442  -1.0140   2.9082  -3.9448   4.0868   1.9929   4.1395   13.273   6.2097   18.782   7.4367 -5.508134 9.688358 
1 1 1   10    1   33 o   99.345   1.9050   98.910   3.7844   96.292   5.3067  101.619   5.3984   98.006   2.7073  100.683   2.6809 -2.677025 3.810081 
1 1 1   10    1   34 f   76.981   2.2754   59.443   3.5021   58.884   4.8834   60.035   5.0251   76.611   3.1872   77.351   3.2483 -0.7401276 4.550735 
1 1 1   10    1   35 o   44.230   4.4821   20.508   3.7326   26.618   5.3159   14.567   5.2422   51.309   5.1803   37.151   7.3159 14.15809 8.964264 
1 1 1   10    1   36 o   86.915   2.3647   76.086   4.0714   77.235   5.4210   74.599   6.1664   87.700   3.0907   86.129   3.5797 1.570534 4.729357 
1 1 1   10    1   37 o   20.850   5.2288   1.6962   3.3804   7.9442   4.7047  -4.9723   4.8604   27.476   8.0490   14.224   6.6766 13.25148 10.45769 
1 1 1   10    1   38 o   43.748   4.1740   19.413   3.6018   20.032   5.6121   18.980   4.6966   44.276   6.3377   43.220   5.4334 1.055206 8.347922 
1 1 1   10    1   39 o   23.400   5.4740   4.5679   3.3045   0.4702   4.5471   9.1542   4.8106   17.648   7.4648   29.153   8.0085 -11.50506 10.94798 
1 1 1   10    1   40 f   46.588   3.8779   21.976   3.5584   20.649   4.5924   23.971   5.6290   44.930   5.1106   48.246   5.8337 -3.315643 7.755701 
1 1 1   10    1   41 o   39.529   4.0834   16.159   3.2234   15.070   4.5342   17.272   4.5832   38.144   5.9435   40.915   5.6010 -2.770756 8.166789 
1 1 1   10    1   42 o   48.613   3.2595   24.190   3.1654   22.817   4.3626   25.716   4.5999   47.156   4.6257   50.071   4.5934 -2.914589 6.518919 
1 1 1   10    1   43 o   24.111   5.9925   5.9039   3.6114   7.1191   5.1244   4.7048   5.0903   25.662   8.5342   22.560   8.4146 3.102036 11.98492 
1 1 1   10    1   44 o   37.864   4.9413   15.865   3.6199   12.725   5.1782   18.867   5.0624   33.478   7.8596   42.250   5.9911 -8.771469 9.882610 
1 1 1   10    1   45 o   23.471   5.8738   5.4088   3.8038   0.6659   5.7286   9.1489   5.0871   18.930   8.2014   28.012   8.4108 -9.082844 11.74757 
1 1 1   10    1   46 o   32.224   6.2174   12.797   4.1808   10.387   6.1172   14.910   5.7271   29.068   9.3129   35.379   8.2398 -6.310705 12.43482 
1 1 1   10    1   47 o   28.559   7.0328   10.027   4.7665   12.046   8.0674   8.9437   5.9079   30.155   10.671   26.962   9.1634 3.192860 14.06563 
1 1 1   10    1   48 o   19.961   5.8435   0.4517   4.3530  -6.6615   6.0283   8.2016   6.2923   14.440   6.9672   25.483   9.3833 -11.04377 11.68709 
1 1 1   10    1   49 o   24.380   6.7560   4.2181   4.9559  -1.2617   6.0857   15.007   8.5393   17.167   7.8490   31.593   10.998 -14.42563 13.51191 
1 1 1   10    1   50 o   29.134   6.8227   11.817   4.6299   12.813   6.7037   10.909   6.4020   30.177   9.7573   28.091   9.5389 2.086241 13.64539 
1 1 1   10    2    0 o  125.907   2.1148  158.671   5.3221  158.671   5.3221  158.671   5.3221  125.907   2.1148  125.907   2.1148 0.000000 0.000000 
1 1 1   10    2    1 o  198.783   1.5207  391.878   5.7996  406.819   9.7686  383.745   7.2073  201.681   2.4218  195.885   1.8397 5.796082 3.041309 
1 1 1   10    2    2 o  354.350   2.1035  1257.68   14.764  1243.25   22.425  1268.72   19.615  352.547   3.1805  356.152   2.7537 -3.604706 4.206928 
1 1 1   10    2    3 o  135.696   1.7423  183.113   4.7025  193.800   7.1036  174.776   6.2742  139.199   2.5516  132.192   2.3731 7.006927 3.484591 
1 1 1   10    2    4 o  427.564   2.6622  1820.44   20.487  1848.23   38.724  1809.63   24.142  429.781   4.5051  425.347   2.8379 4.434296 5.324436 
1 1 1   10    2    5 o  188.989   1.5878  356.413   5.9221  362.150   9.1843  352.330   7.7479  190.285   2.4133  187.692   2.0640 2.593124 3.175536 
1 1 1   10    2    6 o  168.025   1.5692  284.203   5.2293  299.839   7.0790  265.423   7.7581  173.147   2.0442  162.904   2.3812 10.24371 3.138305 
1 1 1   10    2    7 o   74.822   2.0306   55.905   3.0349   54.235   4.1675   57.791   4.4284   73.635   2.8298   76.010   2.9130 -2.375206 4.061239 
1 1 1   10    2    8 o  345.583   1.9158  1194.35   13.240  1210.57   18.887  1178.67   18.566  347.890   2.7146  343.276   2.7042 4.614319 3.831689 
1 1 1   10    2    9 o  331.697   1.8742  1100.47   12.433  1097.97   17.504  1103.01   17.664  331.318   2.6415  332.076   2.6596 -0.7580261 3.748456 
1 1 1   10    2   10 o   99.052   1.7809   98.124   3.5274   97.663   4.9330   98.606   5.0458   98.815   2.4961   99.290   2.5409 -0.4755859 3.561846 
1 1 1   10    2   11 o  429.482   2.2654  1845.11   19.458  1837.63   27.365  1852.77   27.672  428.602   3.1924  430.362   3.2150 -1.760590 4.530739 
1 1 1   10    2   12 o  296.207   1.7577  876.951   10.408  897.750   15.001  857.641   14.454  299.591   2.5036  292.823   2.4680 6.767914 3.515488 
1 1 1   10    2   13 o  147.003   1.6596  216.292   4.8368  217.253   6.4374  215.046   7.3295  147.380   2.1839  146.625   2.4994 0.7550201 3.319126 
1 1 1   10    2   14 o  174.866   1.7422  305.834   6.0921  308.073   8.7040  303.684   8.5296  175.493   2.4799  174.239   2.4477 1.253784 3.484377 
1 1 1   10    2   15 o  369.426   2.3426  1365.53   17.304  1361.45   24.187  1369.81   24.765  368.863   3.2786  369.988   3.3468 -1.125580 4.685123 
1 1 1   10    2   16 f  285.350   1.8811  815.364   10.618  819.784   14.038  809.454   16.232  286.265   2.4519  284.436   2.8534 1.828430 3.762111 
1 1 1   10    2   17 o  244.486   1.8274  597.977   8.9350  595.714   12.574  600.285   12.699  244.019   2.5765  244.952   2.5921 -0.9338684 3.654743 
1 1 1   10    2   18 o  231.460   1.6978  533.978   7.7806  522.534   10.249  549.545   11.954  228.549   2.2421  234.370   2.5502 -5.820358 3.395700 
1 1 1   10    2   19 o  341.718   1.9225  1168.40   13.139  1169.43   18.640  1167.38   18.523  341.868   2.7262  341.568   2.7115 0.2994690 3.845057 
1 1 1   10    2   20 o  187.684   1.4946  352.079   5.6075  365.136   8.0722  339.901   7.7955  191.044   2.1126  184.324   2.1146 6.720062 2.989119 
1 1 1   10    2   21 o  250.253   1.6177  626.585   8.0966  622.392   11.393  630.862   11.508  249.408   2.2840  251.099   2.2916 -1.691040 3.235453 
1 1 1   10    2   22 o  174.943   1.4980  306.208   5.2413  306.919   7.4056  305.494   7.4192  175.147   2.1141  174.740   2.1229 0.4075470 2.996038 
1 1 1   10    2   23 o  122.685   2.0549  152.356   4.6529  155.136   5.6177  146.281   8.3033  124.514   2.2559  120.856   3.4352 3.657486 4.109705 
1 1 1   10    2   24 o   62.967   2.4066   39.709   3.0303   40.643   4.3171   38.802   4.2547   63.697   3.3887   62.237   3.4182 1.460449 4.813262 
1 1 1   10    2   25 o  123.662   1.5766  153.037   3.8982  148.043   5.4876  158.124   5.5385  121.624   2.2560  125.700   2.2031 -4.075203 3.153240 
1 1 1   10    2   26 o  309.756   2.3858  961.117   14.406  962.440   23.126  960.278   18.416  309.862   3.7317  309.649   2.9737 0.2137451 4.771651 
1 1 1   10    2   27 o  153.565   1.6844  236.104   5.0903  235.996   7.9411  236.178   6.6319  153.520   2.5863  153.610   2.1587 -0.8990479E-01 3.368840 
1 1 1   10    2   28 o  189.972   1.9225  363.111   7.1760  352.113   11.160  370.865   9.3702  187.480   2.9762  192.464   2.4343 -4.983887 3.844921 
1 1 1   10    2   29 o  130.464   1.5958  170.395   4.1638  170.901   5.8911  169.889   5.8860  130.658   2.2544  130.270   2.2592 0.3876038 3.191571 
1 1 1   10    2   30 o   90.578   1.9250   82.189   3.4867   80.116   4.9105   84.297   4.9515   89.425   2.7456   91.731   2.6989 -2.306206 3.850017 
1 1 1   10    2   31 o  120.743   1.8375  145.377   4.3571  142.604   5.6256  149.534   6.8881  119.329   2.3572  122.156   2.8194 -2.826836 3.674923 
1 1 1   10    2   32 o   95.735   1.9077   91.925   3.6497   88.784   5.2002   94.973   5.1236   94.117   2.7626   97.353   2.6315 -3.235245 3.815331 
1 1 1   10    2   33 o  116.349   1.7502  135.568   4.0689  127.543   5.6816  144.017   5.8299  112.812   2.5182  119.886   2.4314 -7.073273 3.500443 
1 1 1   10    2   34 o   74.759   2.3230   56.089   3.4723   54.364   4.9021   57.826   4.9190   73.601   3.3302   75.916   3.2398 -2.314491 4.646085 
1 1 1   10    2   35 o   53.733   3.8638   28.535   3.9423   31.451   6.8741   27.106   4.8125   55.637   6.1776   51.829   4.6426 3.807587 7.727625 
1 1 1   10    2   36 o  100.829   2.0011  101.967   4.0314  103.232   5.8490  100.822   5.5643  101.418   2.8836  100.240   2.7755 1.177361 4.002299 
1 1 1   10    2   37 o  107.896   2.0431  116.791   4.3984  115.400   6.0000  118.407   6.4666  107.217   2.7981  108.576   2.9779 -1.359695 4.086220 
1 1 1   10    2   38 f   68.429   3.2633   47.433   4.4288   39.809   6.1625   55.577   6.3690   62.681   4.9158   74.176   4.2931 -11.49570 6.526567 
1 1 1   10    2   39 o   36.718   4.5353   14.066   3.2594   13.311   4.5930   14.831   4.6261   35.402   6.7297   38.033   6.0817 -2.630711 9.070628 
1 1 1   10    2   40 o   64.206   2.6766   41.643   3.4329   39.239   4.7265   44.326   4.9942   62.247   3.7966   66.165   3.7741 -3.917084 5.353284 
1 1 1   10    2   41 o   21.138   5.9498   1.4287   3.6265  -0.8568   4.3438   6.6859   6.5882   15.914   7.0153   26.363   9.6117 -10.44918 11.89953 
1 1 1   10    2   42 o   28.100   5.4754   8.7659   3.1775   9.0295   4.4494   8.4915   4.5394   28.524   7.6428   27.675   7.8426 0.8487034 10.95075 
1 1 1   10    2   43 f   37.632   5.3541   18.471   3.7244   8.1835   6.4957   23.510   4.5458   27.526   9.5915   47.738   4.7612 -20.21210 10.70825 
1 1 1   10    2   44 o   17.155   5.3031  -0.4340   3.4871   1.1704   4.9797  -1.9776   4.8845   18.523   7.8223   15.788   7.1627 2.734896 10.60620 
1 1 1   10    2   45 o   23.869   6.5197   5.1556   4.7536   8.4862   5.9266  -0.8520   7.9597   27.107   9.1779   20.632   9.2624 6.475451 13.03940 
1 1 1   10    2   46 o   22.418   6.0523   3.8149   4.1033   8.9968   6.0058  -0.7215   5.6193   27.339   9.2391   17.497   7.8205 9.841625 12.10456 
1 1 1   10    2   47 f   33.583   7.1769   13.358   4.9991   20.819   8.9071   9.9266   6.0401   39.020   10.963   28.146   9.2654 10.87403 14.35375 
1 1 1   10    2   48 o   38.172   6.1011   18.431   4.5558   20.110   6.5388   16.848   6.3511   40.125   8.4170   36.218   8.8344 3.907104 12.20210 
1 1 1   10    2   49 o   17.641   5.6587  -0.6212   4.3434  -1.2435   6.0527   0.0394   6.2363   17.134   7.8314   18.147   8.1703 -1.012815 11.31742 
1 1 1   10    2   50 o   27.023   6.7496   9.9470   4.6442   12.320   6.5277   7.5146   6.6090   29.703   9.6308   24.342   9.4592 5.360655 13.49926 
1 1 1   10    3    0 o  324.341   2.5797  1052.27   16.732  1052.27   16.732  1052.27   16.732  324.341   2.5797  324.341   2.5797 0.000000 0.000000 
1 1 1   10    3    1 o  254.926   1.6547  646.497   8.1146  662.564   13.546  637.504   10.134  257.378   2.6315  252.474   2.0070 4.903824 3.309499 
1 1 1   10    3    2 o  381.508   2.3762  1455.94   18.131  1458.43   25.707  1453.49   25.574  381.832   3.3663  381.184   3.3546 0.6473083 4.752392 
1 1 1   10    3    3 o  244.459   1.6987  598.112   8.2170  594.892   12.553  600.526   10.869  243.880   2.5735  245.038   2.2179 -1.158127 3.397357 
1 1 1   10    3    4 o  208.531   1.6421  433.813   6.7586  441.681   10.484  428.219   8.8407  210.142   2.4945  206.920   2.1363 3.222092 3.284265 
1 1 1   10    3    5 o  270.347   2.1092  735.443   11.336  671.779   16.460  792.880   15.634  259.146   3.1759  281.547   2.7765 -22.40121 4.218438 
1 1 1   10    3    6 f  452.071   2.8937  2052.17   24.741  2021.97   42.432  2067.73   30.453  449.502   4.7199  454.640   3.3492 -5.138214 5.787442 
1 1 1   10    3    7 o  194.627   1.6141  377.336   6.1851  387.356   9.6953  370.460   8.0317  196.794   2.4633  192.460   2.0866 4.334427 3.228283 
1 1 1   10    3    8 o  263.284   1.7813  692.325   9.2485  699.317   14.363  687.373   12.088  264.414   2.7161  262.155   2.3054 2.258698 3.562601 
1 1 1   10    3    9 o  172.021   1.7014  295.519   5.8460  304.377   8.5320  287.679   8.0261  174.447   2.4454  169.595   2.3662 4.851410 3.402834 
1 1 1   10    3   10 o  238.354   1.7270  564.319   8.0895  588.793   12.801  548.049   10.438  242.622   2.6381  234.085   2.2294 8.537460 3.454015 
1 1 1   10    3   11 o  231.703   1.9037  543.990   8.4749  510.947   13.867  563.693   10.707  226.005   3.0678  237.401   2.2551 -11.39668 3.807470 
1 1 1   10    3   12 o  146.989   1.6926  215.033   4.9044  222.296   7.6660  210.001   6.3811  149.078   2.5711  144.901   2.2019 4.176651 3.385129 
1 1 1   10    3   13 o  144.881   1.6791  209.674   4.8155  208.013   6.3583  211.908   7.3744  144.211   2.2045  145.550   2.5333 -1.338974 3.358178 
1 1 1   10    3   14 o  328.919   2.0265  1082.28   13.190  1082.81   20.176  1081.87   17.430  328.981   3.0665  328.858   2.6501 0.1228943 4.052912 
1 1 1   10    3   15 o   57.028   3.0095   33.192   3.3565   28.796   5.1023   36.546   4.4565   53.626   4.7572   60.429   3.6874 -6.802433 6.018993 
1 1 1   10    3   16 o  159.485   1.6248  253.844   5.1528  259.839   7.7515  249.097   6.8974  161.165   2.4048  157.804   2.1854 3.361420 3.249503 
1 1 1   10    3   17 o   40.160   4.8817   16.024   3.7045   14.867   4.6197   18.108   6.2001   38.511   5.9980   41.809   7.7037 -3.298138 9.763336 
1 1 1   10    3   18 o  168.686   1.6755  284.124   5.5500  281.844   7.1820  287.502   8.7445  167.855   2.1394  169.518   2.5792 -1.663788 3.350999 
1 1 1   10    3   19 o  198.655   1.5204  394.753   6.0402  397.319   8.6106  392.268   8.4753  199.290   2.1603  198.020   2.1400 1.270111 3.040828 
1 1 1   10    3   20 o  250.984   1.6276  630.228   8.1699  622.712   11.515  637.847   11.593  249.477   2.3079  252.491   2.2958 -3.014114 3.255279 
1 1 1   10    3   21 o  166.107   1.5045  275.496   4.9921  265.155   6.8558  287.168   7.2833  162.797   2.1056  169.418   2.1495 -6.621170 3.009009 
1 1 1   10    3   22 o   77.020   2.1951   58.733   3.3553   54.434   4.4243   64.553   5.1477   73.742   2.9998   80.298   3.2054 -6.555969 4.390148 
1 1 1   10    3   23 o  183.594   1.4940  337.088   5.4842  328.560   7.6547  346.083   7.8610  181.210   2.1121  185.979   2.1134 -4.769394 2.987911 
1 1 1   10    3   24 o  117.756   1.6003  138.758   3.7679  139.416   5.3952  138.132   5.2645  118.028   2.2855  117.485   2.2405 0.5432968 3.200543 
1 1 1   10    3   25 o  180.021   1.6343  325.431   5.8275  316.149   8.8090  332.656   7.7711  177.719   2.4783  182.323   2.1311 -4.603668 3.268613 
1 1 1   10    3   26 o   89.177   2.1262   79.658   3.7906   76.794   5.3434   82.560   5.3784   87.561   3.0512   90.793   2.9619 -3.232300 4.252372 
1 1 1   10    3   27 o  259.405   1.6701  673.610   8.6638  677.354   12.338  669.968   12.169  260.115   2.3716  258.695   2.3520 1.419830 3.340117 
1 1 1   10    3   28 f   18.295   5.2016   1.1567   3.0386  -1.3419   4.4748   3.2946   4.1393   16.097   7.1051   20.493   7.5990 -4.396069 10.40329 
1 1 1   10    3   29 o   33.375   4.8256   11.296   3.0572   13.581   4.9379   9.8761   3.8931   36.049   7.1017   30.701   6.5353 5.348221 9.651132 
1 1 1   10    3   30 o   49.045   3.0811   24.086   3.0152   26.518   4.3966   21.926   4.1430   51.378   4.2786   46.711   4.4347 4.667137 6.162260 
1 1 1   10    3   31 o   17.638   4.8624   0.6114   2.7375   4.4281   4.0107  -2.7174   3.7456   21.894   7.5456   13.382   6.1348 8.511819 9.724801 
1 1 1   10    3   32 o  134.334   1.6438  180.760   4.4161  179.804   6.2619  181.707   6.2288  133.980   2.3369  134.689   2.3123 -0.7095032 3.287526 
1 1 1   10    3   33 o   54.048   2.9774   29.376   3.2147   31.401   4.6026   27.448   4.4918   55.873   4.1188   52.224   4.3005 3.648674 5.954768 
1 1 1   10    3   34 f   22.796   5.6031   3.8899   3.3323   0.6854   4.4651   7.9182   5.0063   17.897   7.4743   27.695   8.3495 -9.798603 11.20622 
1 1 1   10    3   35 o  110.016   2.0037  120.568   4.3252  125.914   6.8787  117.072   5.5624  111.985   3.0713  108.046   2.5741 3.938896 4.007317 
1 1 1   10    3   36 o   30.257   4.8552   9.2915   3.2479   16.709   4.7142   2.5893   4.4811   40.573   5.8096   19.941   7.7807 20.63238 9.710364 
1 1 1   10    3   37 o   53.484   3.7418   29.157   3.9754   27.390   5.8613   30.662   5.4100   51.925   5.6440   55.043   4.9143 -3.118214 7.483662 
1 1 1   10    3   38 o   89.688   2.1859   80.902   3.9187   79.583   5.6101   82.158   5.4761   88.965   3.1530   90.412   3.0284 -1.447273 4.371788 
1 1 1   10    3   39 o   71.484   2.8880   51.862   4.1142   48.961   5.9628   54.499   5.6841   69.527   4.2881   73.441   3.8698 -3.913040 5.776091 
1 1 1   10    3   40 o   21.618   5.5003   4.2836   3.0422   3.9577   4.2857   4.6147   4.3191   21.157   7.7484   22.079   7.8085 -0.9214783 11.00052 
1 1 1   10    3   41 o   68.493   2.6187   47.741   3.5618   41.039   5.0110   54.585   5.0637   63.553   3.9423   73.432   3.4479 -9.879086 5.237354 
1 1 1   10    3   42 o   48.873   3.2707   24.520   3.1684   29.009   4.5858   20.420   4.3826   53.236   4.3070   44.509   4.9232 8.727398 6.541327 
1 1 1   10    3   43 o   22.144   5.7638   4.5529   3.5080   1.1076   5.7910   6.5500   4.4090   19.716   8.3855   24.572   7.9099 -4.855507 11.52753 
1 1 1   10    3   44 o   20.773   5.8956   3.1103   3.6678   3.7714   4.5468   1.8785   6.2063   20.762   7.9007   20.785   8.7529 -0.2270508E-01 11.79125 
1 1 1   10    3   45 o   53.746   3.8085   30.420   4.0784   29.265   5.4953   31.837   6.0853   52.706   5.2131   54.786   5.5537 -2.079971 7.617064 
1 1 1   10    3   46 o   30.649   7.2204   11.158   4.9211   14.994   8.7074   9.3579   5.9651   33.517   11.125   27.781   9.2077 5.735552 14.44089 
1 1 1   10    3   47 o   22.992   6.3204   5.2445   4.2587   2.9618   5.9419   7.6558   6.1069   20.580   8.6104   25.405   9.2547 -4.824482 12.64074 
1 1 1   10    3   48 o   23.722   6.9852   4.9810   5.1340   9.9664   9.2339   2.7502   6.1767   27.255   10.990   20.189   8.6256 7.066410 13.97046 
1 1 1   10    3   49 o   17.136   5.5443  -1.6906   4.3449   1.0939   6.1589  -4.4493   6.1303   18.785   8.3078   15.487   7.3443 3.297831 11.08869 
1 1 1   10    3   50 o   30.898   7.3456   13.660   5.1584   12.820   6.2483   15.458   9.1413   30.530   9.3528   31.266   11.329 -0.7357559 14.69124 
1 1 1   10    4    0 o  258.682   2.8173  669.115   13.700  667.799   16.731  671.793   23.867  258.337   3.2394  259.026   4.6103 0.000000 0.000000 
1 1 1   10    4    1 o  372.454   2.3359  1387.58   17.399  1379.61   24.459  1395.74   24.756  371.372   3.2931  373.536   3.3138 -2.163727 4.671779 
1 1 1   10    4    2 o  294.471   2.1206  878.035   11.916  830.881   19.842  904.633   14.902  288.199   3.4424  300.744   2.4776 -12.54453 4.241261 
1 1 1   10    4    3 o  369.605   2.5707  1372.23   18.729  1332.27   28.826  1401.42   24.639  364.916   3.9497  374.294   3.2914 -9.378021 5.141358 
1 1 1   10    4    4 o  196.002   1.8791   0.0000   0.0000  ?   ?   384.211   7.3662  ?   ?   196.002   1.8791      ?      ? 
1 1 1   10    4    5 o  282.479   1.7579  792.577   9.5107  817.115   16.058  779.317   11.804  285.816   2.8091  279.143   2.1143 6.673615 3.515895 
1 1 1   10    4    6 o  201.246   1.6228  400.493   6.4008  427.387   10.260  383.354   8.1902  206.712   2.4816  195.780   2.0917 10.93219 3.245540 
1 1 1   10    4    7 o  366.754   2.0741  1348.11   14.752  1334.59   23.940  1356.38   18.730  365.256   3.2772  368.252   2.5431 -2.996185 4.148194 
1 1 1   10    4    8 o  615.608   3.3299  3794.10   40.613  3780.98   61.762  3804.09   53.908  614.639   5.0242  616.578   4.3716 -1.938782 6.659830 
1 1 1   10    4    9 o  392.576   2.1118  1541.01   16.576  1517.04   23.117  1566.38   23.782  389.435   2.9680  395.716   3.0050 -6.281189 4.223585 
1 1 1   10    4   10 o  516.287   2.6410  2666.53   27.268  2646.51   38.300  2687.11   38.832  514.323   3.7234  518.251   3.7464 -3.928040 5.281951 
1 1 1   10    4   11 o  193.232   1.8007  376.987   6.6543  385.911   8.3287  361.236   11.065  196.431   2.1200  190.034   2.9113 6.397003 3.601440 
1 1 1   10    4   12 o  206.636   1.7726  427.216   7.3236  419.627   10.422  434.616   10.293  204.822   2.5443  208.450   2.4689 -3.627686 3.545275 
1 1 1   10    4   13 o  132.649   1.8390  175.949   4.8764  177.958   7.0211  174.078   6.7780  133.380   2.6320  131.919   2.5690 1.460831 3.677924 
1 1 1   10    4   14 f  205.100   1.6855  419.635   6.8100  427.375   10.635  414.254   8.8664  206.693   2.5726  203.506   2.1784 3.187210 3.370985 
1 1 1   10    4   15 o  520.157   2.8843  2699.79   29.569  2757.91   46.133  2659.26   38.521  524.852   4.3949  515.463   3.7366 9.389038 5.768614 
1 1 1   10    4   16 o  364.664   2.1595  1329.86   15.606  1336.07   23.752  1325.14   20.702  365.398   3.2502  363.930   2.8443 1.467621 4.318994 
1 1 1   10    4   17 o  376.056   2.2128  1412.94   16.462  1400.52   21.691  1429.81   25.280  374.128   2.8988  377.985   3.3441 -3.857208 4.425626 
1 1 1   10    4   18 o  248.699   1.6220  618.541   8.0659  609.829   11.256  627.737   11.564  246.900   2.2794  250.498   2.3082 -3.597702 3.244051 
1 1 1   10    4   19 o  125.179   1.8008  156.689   4.4206  156.302   5.7123  157.267   6.9798  124.993   2.2851  125.365   2.7838 -0.3715286 3.601551 
1 1 1   10    4   20 o  261.060   1.6563  681.891   8.6480  678.341   12.201  685.475   12.259  260.378   2.3430  261.743   2.3418 -1.365631 3.312660 
1 1 1   10    4   21 o  215.963   1.6583  466.250   7.0936  463.612   9.3895  469.758   10.827  215.261   2.1810  216.665   2.4985 -1.404739 3.316523 
1 1 1   10    4   22 o  223.305   1.5526  498.571   6.9315  485.144   9.6463  512.906   9.9668  220.199   2.1904  226.411   2.2010 -6.212097 3.105186 
1 1 1   10    4   23 o  279.788   1.7080  783.395   9.5574  776.930   13.470  789.948   13.563  278.625   2.4173  280.950   2.4137 -2.324890 3.416025 
1 1 1   10    4   24 f   72.704   2.2931   52.097   3.2799   57.506   5.2210   48.570   4.2157   75.764   3.4456   69.643   3.0266 6.120857 4.586110 
1 1 1   10    4   25 o  206.314   1.5183  425.953   6.2649  421.711   8.8328  430.247   8.8872  205.280   2.1514  207.348   2.1431 -2.067841 3.036653 
1 1 1   10    4   26 o   28.927   4.7037   8.7733   2.6666   9.1174   3.7666   8.4274   3.7758   29.504   6.5554   28.350   6.7474 1.153767 9.407479 
1 1 1   10    4   27 o  247.100   1.6274  611.194   8.0423  602.560   11.329  619.967   11.419  245.340   2.3088  248.860   2.2942 -3.520157 3.254825 
1 1 1   10    4   28 o  109.983   1.8541  121.207   4.0738  114.318   5.7518  128.141   5.7706  106.842   2.6918  113.125   2.5505 -6.283691 3.708189 
1 1 1   10    4   29 o   77.933   2.0422   60.903   3.1797   57.938   4.5115   63.829   4.4822   76.043   2.9664   79.823   2.8076 -3.780327 4.084369 
1 1 1   10    4   30 o   25.196   5.5750   6.3518   3.0767   6.6279   4.8486   6.1657   3.9809   25.814   8.2934   24.578   7.4526 1.235537 11.14999 
1 1 1   10    4   31 o  107.482   1.7649  115.682   3.7933  118.305   5.4157  113.156   5.3148  108.678   2.4917  106.285   2.5002 2.392090 3.529804 
1 1 1   10    4   32 o   88.109   2.4276   77.757   4.2713   71.919   5.9074   84.152   6.1830   84.646   3.4895   91.573   3.3760 -6.927414 4.855282 
1 1 1   10    4   33 o   60.023   2.8366   36.246   3.3802   42.230   4.8701   30.684   4.6954   64.825   3.7563   55.220   4.2516 9.605682 5.673250 
1 1 1   10    4   34 o   91.064   2.0795   83.227   3.7813   81.731   5.4760   84.590   5.2277   90.273   3.0330   91.855   2.8457 -1.581299 4.158957 
1 1 1   10    4   35 o   77.809   2.7683   61.017   4.2945   67.090   6.1120   55.095   6.0355   81.659   3.7423   73.958   4.0804 7.701614 5.536662 
1 1 1   10    4   36 o  116.766   2.0081  138.265   4.6073  128.359   7.0678  145.585   6.0757  113.046   3.1261  120.485   2.5213 -7.439323 4.016138 
1 1 1   10    4   37 o  116.088   1.9675  135.113   4.5307  133.935   6.0223  136.649   6.8773  115.534   2.6063  116.643   2.9480 -1.109383 3.934921 
1 1 1   10    4   38 o   42.423   4.1175   18.153   3.4750   16.034   4.6625   20.800   5.2122   39.659   5.8782   45.186   5.7674 -5.527225 8.235042 
1 1 1   10    4   39 o   47.593   3.5198   23.050   3.3465   24.576   4.7789   21.582   4.6877   49.158   4.8608   46.029   5.0922 3.129124 7.039692 
1 1 1   10    4   40 o   34.966   5.1449   12.712   3.4071   15.830   5.5787   10.858   4.3028   38.242   7.5630   31.691   6.9770 6.551149 10.28974 
1 1 1   10    4   41 o   48.926   3.5185   24.484   3.4314   25.444   5.1016   23.690   4.6371   49.762   5.1260   48.090   4.8213 1.671650 7.037060 
1 1 1   10    4   42 o   20.553   5.3922   3.7820   2.9261   3.7334   4.5430   3.8164   3.8253   20.880   7.9114   20.227   7.3289 0.6527004 10.78442 
1 1 1   10    4   43 o   50.261   3.8503   26.368   3.8616   28.514   5.4872   24.262   5.4353   52.366   5.2393   48.157   5.6433 4.209015 7.700530 
1 1 1   10    4   44 o   34.798   5.2377   13.392   3.6463   8.4693   5.0056   18.958   5.3222   27.351   8.3696   42.244   6.2994 -14.89240 10.47535 
1 1 1   10    4   45 o   45.721   5.2861   24.003   4.5550   17.367   6.5237   30.317   6.3629   38.261   8.7169   53.181   5.9823 -14.92050 10.57221 
1 1 1   10    4   46 o   23.571   6.3916   5.5137   4.3063   3.3519   6.0452   7.7407   6.1358   21.290   8.7806   25.852   9.2904 -4.562298 12.78323 
1 1 1   10    4   47 o   26.711   6.5881   8.8133   4.3297   8.3235   5.9597   9.3608   6.3007   26.095   9.1782   27.327   9.4537 -1.232084 13.17617 
1 1 1   10    4   48 o   29.411   6.6394   11.520   4.4365   9.8513   6.1688   13.307   6.3852   27.317   9.3634   31.505   9.4157 -4.188484 13.27889 
1 1 1   10    4   49 o   24.051   6.9283   2.2370   5.3083   16.249   9.6017  -3.9311   6.3704   32.056   11.612   16.046   7.5612 16.00998 13.85651 
1 1 1   10    4   50 o   24.527   6.1904   6.2414   4.4813   13.838   6.4606  -0.8021   6.2211   31.590   9.4772   17.464   7.9665 14.12559 12.38074 
1 1 1   10    5    0 o  383.831   3.6008  1467.24   25.999  1453.05   31.707  1496.34   45.420  381.071   4.1614  386.591   5.8775 0.000000 0.000000 
1 1 1   10    5    1 o  416.739   2.2084  1737.16   18.405  1743.95   26.181  1730.53   25.879  417.543   3.1352  415.934   3.1110 1.609192 4.416718 
1 1 1   10    5    2 o  343.440   2.2525  1157.82   13.679  1227.09   26.877  1133.60   15.892  350.218   3.8371  336.661   2.3602 13.55740 4.504915 
1 1 1   10    5    3 o  220.093   1.7167  484.969   6.5899  483.536   13.032  485.461   7.6384  219.864   2.9637  220.322   1.7335 -0.4572601 3.433433 
1 1 1   10    5    4 o  493.300   2.9996  2409.61   26.406  2490.74   50.829  2379.62   30.903  498.865   5.0944  487.735   3.1680 11.13046 5.999124 
1 1 1   10    5    5 o  247.523   1.6551  612.110   7.8726  615.221   13.110  610.355   9.8452  248.008   2.6431  247.038   1.9927 0.9705963 3.310109 
1 1 1   10    5    6 o  168.775   1.5348  285.101   4.9729  284.147   8.2839  285.639   6.2179  168.550   2.4574  168.999   1.8396 -0.4492950 3.069680 
1 1 1   10    5    7 o  345.287   1.9939  1191.49   13.272  1196.51   21.934  1188.58   16.670  345.848   3.1711  344.725   2.4178 1.123230 3.987705 
1 1 1   10    5    8 o  244.504   1.6438  597.781   7.7594  598.494   12.770  597.364   9.7697  244.614   2.6103  244.394   1.9987 0.2197418 3.287637 
1 1 1   10    5    9 o  149.030   1.5035  222.115   4.4810  220.665   6.2949  223.605   6.3800  148.537   2.1190  149.523   2.1335 -0.9861450 3.006943 
1 1 1   10    5   10 o  331.312   2.0203  1097.22   13.244  1103.18   20.294  1092.79   17.478  332.089   3.0555  330.535   2.6439 1.554413 4.040617 
1 1 1   10    5   11 o  316.210   1.8243  999.955   11.536  1012.96   16.453  987.378   16.179  318.232   2.5851  314.188   2.5747 4.044098 3.648514 
1 1 1   10    5   12 o  254.580   1.7537  649.382   8.8583  657.387   11.846  639.227   13.342  256.367   2.3103  252.793   2.6390 3.574417 3.507396 
1 1 1   10    5   13 o  301.905   1.9124  909.933   11.407  900.075   14.967  923.592   17.617  299.967   2.4949  303.844   2.8991 -3.877197 3.824776 
1 1 1   10    5   14 o  112.803   1.6792  127.239   3.7872  129.059   5.4369  125.524   5.2784  113.586   2.3933  112.020   2.3560 1.565826 3.358377 
1 1 1   10    5   15 o  401.975   2.6749  1607.32   20.024  1644.48   35.723  1590.30   24.180  405.278   4.4072  398.672   3.0326 6.606140 5.349817 
1 1 1   10    5   16 o  103.201   2.1752  103.341   4.2545  116.542   7.4880   97.048   5.1700  107.912   3.4695   98.491   2.6246 9.421043 4.350403 
1 1 1   10    5   17 o  238.425   1.7179  567.971   8.1038  563.797   10.685  573.622   12.433  237.403   2.2505  239.448   2.5963 -2.045563 3.435858 
1 1 1   10    5   18 o  225.237   1.5664  507.340   7.0549  497.279   9.8729  517.838   10.085  222.956   2.2141  227.518   2.2163 -4.561890 3.132721 
1 1 1   10    5   19 f  373.780   2.2062  1396.61   16.315  1386.72   21.514  1410.01   25.029  372.247   2.8897  375.314   3.3345 -3.066589 4.412355 
1 1 1   10    5   20 o  184.504   1.8825  338.142   6.4539  333.934   7.7748  347.467   11.574  182.696   2.1278  186.311   3.1062 -3.615707 3.765084 
1 1 1   10    5   21 o  336.291   2.0688  1131.52   13.751  1129.00   18.103  1134.97   21.142  335.871   2.6950  336.710   3.1395 -0.8390503 4.137588 
1 1 1   10    5   22 o  129.393   1.5601  167.432   4.0354  170.141   5.8178  164.920   5.6020  130.400   2.2307  128.386   2.1817 2.014648 3.120280 
1 1 1   10    5   23 o  135.617   1.6689  183.730   4.4664  186.092   6.9236  182.047   5.8454  136.354   2.5388  134.881   2.1669 1.473495 3.337812 
1 1 1   10    5   24 o   83.444   1.9391   69.653   3.2341   71.247   4.6739   68.189   4.4796   84.358   2.7703   82.529   2.7140 1.828415 3.878154 
1 1 1   10    5   25 f   87.897   2.1054   77.454   3.6972   74.380   5.2772   80.418   5.1813   86.179   3.0618   89.616   2.8908 -3.437256 4.210888 
1 1 1   10    5   26 o   13.447   4.3022  -3.3077   2.6379  -6.6777   3.7085   0.1434   3.7529   10.885   5.3014   16.009   6.7771 -5.124154 8.604306 
1 1 1   10    5   27 o  248.940   1.6340  620.393   8.1351  615.437   11.512  625.337   11.498  247.945   2.3215  249.934   2.3001 -1.988693 3.268014 
1 1 1   10    5   28 o  182.157   1.7023  332.206   6.2015  329.066   8.7664  335.351   8.7740  181.295   2.4177  183.020   2.3970 -1.725067 3.404568 
1 1 1   10    5   29 o  151.146   1.5397  228.695   4.6533  228.887   6.6589  228.511   6.5053  151.206   2.2019  151.086   2.1528 0.1206055 3.079477 
1 1 1   10    5   30 o   50.808   3.0576   25.966   3.1012   25.404   4.4962   26.475   4.2831   50.275   4.4717   51.340   4.1713 -1.065796 6.115159 
1 1 1   10    5   31 f   96.353   2.0886   92.556   3.9374   95.463   6.2995   90.692   5.0442   97.566   3.2283   95.141   2.6509 2.425468 4.177238 
1 1 1   10    5   32 o   87.856   2.0409   77.387   3.5857   79.140   5.0911   75.660   5.0510   88.846   2.8651   86.867   2.9073 1.978523 4.081872 
1 1 1   10    5   33 o  127.234   2.1545  161.299   5.1367  159.274   6.2353  165.577   9.0614  126.069   2.4730  128.398   3.5287 -2.328880 4.308951 
1 1 1   10    5   34 o  104.159   2.1342  106.962   4.3762   99.078   5.6292  119.006   6.9576   99.409   2.8314  108.910   3.1942 -9.500961 4.268421 
1 1 1   10    5   35 o   35.110   5.2501   13.790   3.5931   8.5124   5.5806   17.527   4.6960   28.644   8.8520   41.576   5.6475 -12.93199 10.50010 
1 1 1   10    5   36 o  127.897   1.8736  165.172   4.7520  174.145   6.4286  154.363   7.0557  131.783   2.4391  124.011   2.8448 7.771790 3.747255 
1 1 1   10    5   37 o   62.757   2.7025   39.660   3.3640   46.760   4.8673   33.168   4.6546   68.162   3.5704   57.353   4.0578 10.80894 5.405005 
1 1 1   10    5   38 o   38.656   4.6248   16.452   3.3166   10.156   4.8498   21.983   4.5456   30.744   7.8572   46.568   4.8807 -15.82394 9.249678 
1 1 1   10    5   39 f   21.213   5.2204   2.6338   3.1814   8.1200   4.6145  -2.3365   4.3922   27.507   7.9437   14.920   6.7755 12.58749 10.44081 
1 1 1   10    5   40 o   26.999   5.4258   7.8518   3.0720   8.7761   4.4607   7.0180   4.2368   28.389   7.6734   25.609   7.6731 2.779331 10.85160 
1 1 1   10    5   41 o   14.426   4.7618  -4.0908   3.3167  -3.4326   5.2888  -4.5175   4.2582   15.767   7.2539   13.085   6.1708 2.681375 9.523595 
1 1 1   10    5   42 o   20.624   5.2235   3.3239   3.0093   6.9131   4.2612  -0.2472   4.2503   25.117   7.7297   16.132   7.0278 8.984524 10.44693 
1 1 1   10    5   43 o   47.811   4.0179   24.148   3.8090   26.279   5.2346   21.750   5.5529   50.247   5.2089   45.375   6.1189 4.871643 8.035809 
1 1 1   10    5   44 o   19.753   6.0134   1.0826   4.1381   2.5515   4.8555  -2.8156   7.9100   19.719   7.9616   19.787   9.0143 -0.6784439E-01 12.02682 
1 1 1   10    5   45 o   26.790   5.9871   8.4360   3.8768   11.666   5.1006   4.0181   5.9655   31.528   8.0580   22.052   8.8573 9.475948 11.97428 
1 1 1   10    5   46 o   34.920   5.6293   14.587   4.3969   24.282   6.2266   4.9442   6.2098   46.931   6.6337   22.909   9.0967 24.02198 11.25861 
1 1 1   10    5   47 o   22.915   6.3835   5.4388   4.2926   5.4094   6.1869   5.4661   5.9606   22.956   9.0910   22.875   8.9639 0.8048820E-01 12.76703 
1 1 1   10    5   48 o   22.675   6.0644   4.4355   4.3490   10.839   6.0842  -2.2547   6.2187   28.532   9.2992   16.817   7.7866 11.71548 12.12874 
1 1 1   10    5   49 o   19.385   5.9623   1.8769   4.3730   3.5968   6.0104  -0.0576   6.3744   20.571   8.6358   18.198   8.2232 2.372295 11.92466 
1 1 1   10    5   50 o   17.163   5.5726  -1.8925   4.4547   1.8316   6.3444  -5.5139   6.2563   19.281   8.4910   15.045   7.2193 4.236153 11.14521 
1 1 1   10    6    0 o  314.638   3.1240  985.357   18.582  974.162   22.767  1007.70   32.161  312.019   3.6494  317.256   5.0715 0.000000 0.000000 
1 1 1   10    6    1 o  141.457   1.6320  201.453   4.5534  191.582   6.9513  208.872   6.0263  138.399   2.5113  144.514   2.0850 -6.114655 3.264042 
1 1 1   10    6    2 o  309.784   2.0449  953.634   10.898  972.255   22.121  947.666   12.523  311.747   3.5480  307.822   2.0341 3.925751 4.089721 
1 1 1   10    6    3 o  233.363   1.8026  533.599   7.4375  568.430   14.634  521.470   8.6359  238.381   3.0696  228.344   1.8910 10.03731 3.605273 
1 1 1   10    6    4 o  311.431   2.1722  966.724   12.687  980.151   22.286  960.287   15.431  313.009   3.5599  309.853   2.4901 3.155182 4.344350 
1 1 1   10    6    5 o  177.767   1.7137  312.746   5.4302  323.401   10.473  308.829   6.3504  179.808   2.9124  175.726   1.8069 4.082535 3.427355 
1 1 1   10    6    6 f  368.708   2.0769  1357.78   14.768  1367.63   24.404  1352.09   18.549  369.748   3.3001  367.669   2.5225 2.079071 4.153781 
1 1 1   10    6    7 o  277.697   1.8192  770.250   9.9455  777.378   15.531  765.294   12.949  278.779   2.7855  276.614   2.3406 2.164917 3.638307 
1 1 1   10    6    8 o  481.459   2.6858  2316.19   25.517  2337.09   39.527  2301.26   33.412  483.300   4.0892  479.617   3.4832 3.682404 5.371665 
1 1 1   10    6    9 o   60.944   2.4964   37.225   3.0371   38.820   4.2317   35.530   4.3615   62.294   3.3966   59.593   3.6594 2.700432 4.992773 
1 1 1   10    6   10 o  462.687   2.6037  2145.39   23.894  2113.29   36.054  2170.53   31.907  459.581   3.9225  465.793   3.4250 -6.212189 5.207391 
1 1 1   10    6   11 o  102.114   1.8256  103.004   3.6770   97.018   4.7616  111.846   5.7872   98.487   2.4174  105.742   2.7365 -7.254967 3.651296 
1 1 1   10    6   12 o  198.325   1.6271  392.664   6.3977  387.824   8.4807  399.057   9.7464  196.912   2.1534  199.738   2.4398 -2.825562 3.254195 
1 1 1   10    6   13 o  181.255   1.5030  327.932   5.4429  344.745   7.9176  312.868   7.4947  185.651   2.1324  176.860   2.1188 8.790833 3.006082 
1 1 1   10    6   14 o  167.837   1.6558  279.660   5.4649  293.109   8.6379  270.684   7.0567  171.172   2.5232  164.503   2.1448 6.669434 3.311612 
1 1 1   10    6   15 o  144.669   1.9068  208.975   5.4535  212.072   8.4019  206.720   7.1689  145.589   2.8855  143.749   2.4935 1.839478 3.813641 
1 1 1   10    6   16 o  236.401   1.6894  558.268   7.9274  565.470   12.004  552.697   10.557  237.745   2.5246  235.056   2.2456 2.689941 3.378779 
1 1 1   10    6   17 o  266.246   1.9287  709.343   10.268  702.057   14.602  716.472   14.443  264.892   2.7562  267.601   2.6986 -2.708710 3.857310 
1 1 1   10    6   18 f  229.646   1.8294  527.356   8.3912  533.235   12.215  522.102   11.547  230.855   2.6456  228.437   2.5274 2.417191 3.658816 
1 1 1   10    6   19 o   17.648   4.9199   0.9542   2.7588  -1.9670   3.9423   3.7577   3.8620   14.468   6.5059   20.829   7.3820 -6.360644 9.839777 
1 1 1   10    6   20 o  130.294   1.5576  169.891   4.0577  165.081   5.7413  174.693   5.7355  128.449   2.2349  132.138   2.1703 -3.688782 3.115230 
1 1 1   10    6   21 o   35.450   4.0149   12.927   2.7244   16.044   3.8966   9.9454   3.8107   40.003   4.8705   30.897   6.3841 9.105448 8.029814 
1 1 1   10    6   22 o  123.288   1.8930  152.394   4.6597  158.896   6.4993  145.517   6.6841  126.003   2.5790  120.574   2.7718 5.428932 3.786065 
1 1 1   10    6   23 o   65.617   2.2554   43.146   2.9572   42.377   4.2502   43.869   4.1172   65.047   3.2670   66.187   3.1103 -1.140152 4.510803 
1 1 1   10    6   24 o   85.197   1.8811   72.650   3.2003   72.951   4.6632   72.383   4.4000   85.362   2.7315   85.033   2.5872 0.3280334 3.762251 
1 1 1   10    6   25 o  193.753   1.7332  375.783   6.7105  375.558   9.6938  375.990   9.2988  193.693   2.5023  193.813   2.3989 -0.1194763 3.466490 
1 1 1   10    6   26 o  213.769   1.5410  457.392   6.5876  457.070   9.3944  457.703   9.2400  213.693   2.1981  213.845   2.1604 -0.1513062 3.082075 
1 1 1   10    6   27 o  174.112   1.5149  303.342   5.2734  306.601   7.5733  300.275   7.3472  175.018   2.1636  173.206   2.1209 1.811539 3.029759 
1 1 1   10    6   28 o  162.730   1.6130  263.436   5.1854  275.379   8.0599  255.002   6.7733  165.845   2.4299  159.614   2.1218 6.231125 3.225923 
1 1 1   10    6   29 o   74.280   2.1562   55.189   3.2000   57.778   4.6546   52.867   4.4067   75.928   3.0651   72.631   3.0336 3.297081 4.312499 
1 1 1   10    6   30 o  190.422   1.5627  363.081   5.9502  362.113   8.5012  364.010   8.3311  190.171   2.2351  190.673   2.1846 -0.5028992 3.125465 
1 1 1   10    6   31 o   77.497   2.1792   60.065   3.3694   62.306   4.9756   58.167   4.5791   78.824   3.1562   76.170   3.0058 2.653259 4.358460 
1 1 1   10    6   32 o  110.028   2.0956  121.244   4.5882  122.970   6.8644  119.851   6.1686  110.720   3.0999  109.336   2.8209 1.383827 4.191289 
1 1 1   10    6   33 f  149.079   1.6423  222.648   4.8949  223.104   7.0211  222.217   6.8279  149.224   2.3525  148.934   2.2922 0.2898865 3.284621 
1 1 1   10    6   34 o  112.370   2.2148  126.613   4.9759  122.788   6.9387  130.662   7.1396  110.624   3.1362  114.117   3.1282 -3.493065 4.429605 
1 1 1   10    6   35 o   56.104   3.0107   31.588   3.3615   36.323   4.9181   27.436   4.6051   60.049   4.0951   52.158   4.4145 7.891411 6.021441 
1 1 1   10    6   36 o   53.699   3.1029   29.151   3.3233   26.689   4.7004   31.611   4.6994   51.407   4.5717   55.990   4.1966 -4.583420 6.205844 
1 1 1   10    6   37 o   50.826   3.2013   26.129   3.2508   24.949   4.6195   27.286   4.5756   49.674   4.6498   51.978   4.4014 -2.304745 6.402596 
1 1 1   10    6   38 o   30.334   5.0156   9.9355   3.3251   3.5444   4.8337   15.676   4.5812   21.471   8.1532   39.198   5.8437 -17.72680 10.03111 
1 1 1   10    6   39 o   35.264   4.6134   13.071   3.1600   16.141   4.5815   10.285   4.3641   39.661   5.7758   30.867   7.1954 8.794430 9.226786 
1 1 1   10    6   40 o   37.595   4.6417   16.385   3.2047   7.8773   4.7261   23.627   4.3602   27.032   8.1050   48.159   4.5269 -21.12721 9.283494 
1 1 1   10    6   41 o   32.681   4.8520   11.397   3.1472   15.721   4.6083   7.6183   4.3085   38.922   5.9199   26.439   7.6890 12.48338 9.703933 
1 1 1   10    6   42 o   28.405   6.3993   9.0159   4.0326   8.9566   6.5214   9.0525   5.1312   28.445   9.6275   28.365   8.4332 0.7990456E-01 12.79869 
1 1 1   10    6   43 o   21.357   5.5370   4.1487   3.2519   1.3598   4.9026   6.3397   4.3455   18.592   7.8020   24.122   7.8589 -5.530451 11.07399 
1 1 1   10    6   44 o   21.966   6.5918   0.9209   4.7297  -1.4379   5.6880   6.2066   8.5146   17.474   7.8376   26.459   10.601 -8.985518 13.18352 
1 1 1   10    6   45 o   17.560   5.4828  -0.2953   3.8000   1.0161   4.9121  -2.2497   5.9968   17.979   7.6872   17.141   7.8198 0.8379784 10.96551 
1 1 1   10    6   46 o   17.646   5.6204  -1.0809   4.1841  -1.5362   5.9444  -0.6339   5.8904   17.381   7.8906   17.910   8.0059 -0.5283661 11.24084 
1 1 1   10    6   47 o   34.676   6.1312   15.063   4.2509   16.052   5.9538   14.035   6.0712   36.095   8.3978   33.257   8.9354 2.838406 12.26234 
1 1 1   10    6   48 o   20.144   6.2940   1.7164   4.8137   2.7445   7.9304   1.1166   6.0572   21.518   9.4832   18.770   8.2781 2.747366 12.58801 
1 1 1   10    6   49 o   16.870   5.5248  -2.0464   4.4296  -1.7019   6.2945  -2.3844   6.2347   17.098   7.8850   16.643   7.7407 0.4549332 11.04953 
1 1 1   10    6   50 o   25.099   7.4502   8.2525   6.3603   6.1739   8.8623   10.460   9.1335   23.583   10.209   26.614   10.854 -3.030752 14.90049 
1 1 1   10    7    0 o  111.802   2.5386  121.416   5.0137  117.092   5.8114  134.003   9.9148  108.102   2.6916  115.502   4.3051 0.000000 0.000000 
1 1 1   10    7    1 o  422.540   2.6454  1776.25   20.058  1808.79   38.127  1763.79   23.586  425.159   4.4838  419.921   2.8084 5.237885 5.290709 
1 1 1   10    7    2 o  315.802   2.0567  998.514   11.327  995.680   22.404  999.488   13.129  315.479   3.5508  316.124   2.0766 -0.6457520 4.113408 
1 1 1   10    7    3 o  641.815   3.6996  4098.35   40.833  4171.32   82.890  4074.97   46.922  645.418   6.4214  638.213   3.6760 7.205322 7.399158 
1 1 1   10    7    4 o  214.585   1.6977  460.088   6.3567  461.516   12.582  459.598   7.3660  214.799   2.9288  214.372   1.7180 0.4268951 3.395498 
1 1 1   10    7    5 f  227.678   1.7756  518.473   7.3588  518.505   13.598  518.460   8.7509  227.673   2.9864  227.683   1.9217 -0.9948730E-02 3.551260 
1 1 1   10    7    6 o  632.298   3.6394  4000.49   39.913  4003.59   79.662  3999.45   46.120  632.323   6.2992  632.272   3.6472 0.5072021E-01 7.278809 
1 1 1   10    7    7 o  385.643   2.1505  1485.71   16.004  1495.06   26.400  1480.29   20.123  386.585   3.4145  384.701   2.6154 1.883636 4.301057 
1 1 1   10    7    8 o  210.939   1.5812  444.307   6.4169  447.651   10.665  442.409   8.0340  211.555   2.5205  210.322   1.9099 1.232635 3.162411 
1 1 1   10    7    9 o  468.254   2.6231  2194.24   24.284  2189.82   37.254  2197.51   32.021  467.827   3.9816  468.681   3.4161 -0.8545532 5.246223 
1 1 1   10    7   10 o  164.044   1.4849  269.189   4.8711  272.832   6.8621  265.489   6.9159  165.163   2.0774  162.925   2.1224 2.238342 2.969866 
1 1 1   10    7   11 o  387.501   2.2530  1501.72   17.288  1498.77   22.881  1505.66   26.389  387.068   2.9557  387.934   3.4013 -0.8659058 4.506084 
1 1 1   10    7   12 f  128.402   1.7239  165.515   4.3767  160.779   6.6621  169.112   5.8052  126.777   2.6275  130.027   2.2323 -3.250122 3.447720 
1 1 1   10    7   13 o   83.958   2.1809   70.472   3.6141   70.864   5.5887   70.190   4.7381   84.154   3.3205   83.761   2.8284 0.3937225 4.361824 
1 1 1   10    7   14 o  443.039   2.3287  1964.11   20.634  1958.69   29.087  1969.61   29.276  442.423   3.2872  443.654   3.2994 -1.230560 4.657474 
1 1 1   10    7   15 o  298.310   2.1296  892.926   12.095  882.181   20.472  898.688   14.992  296.901   3.4476  299.720   2.5009 -2.819733 4.259143 
1 1 1   10    7   16 o  331.172   2.0201  1099.06   13.289  1112.56   17.848  1082.27   19.908  333.468   2.6761  328.876   3.0267 4.592163 4.040126 
1 1 1   10    7   17 o   90.382   2.1835   82.772   3.8253   86.237   4.9019   77.376   6.1174   92.840   2.6400   87.924   3.4788 4.915680 4.367057 
1 1 1   10    7   18 o  224.210   1.5527  502.614   6.9597  512.255   10.024  493.641   9.6704  226.283   2.2150  222.136   2.1767 4.147675 3.105494 
1 1 1   10    7   19 o  188.328   1.6489  354.260   6.0973  358.033   9.6066  351.714   7.8904  189.157   2.5393  187.499   2.1041 1.657928 3.297801 
1 1 1   10    7   20 o   89.702   1.8417   80.499   3.3024   81.217   4.7575   79.832   4.5877   90.086   2.6405   89.317   2.5682 0.7693939 3.683472 
1 1 1   10    7   21 o  162.208   1.5998  262.953   5.1221  265.194   7.9251  261.345   6.7124  162.794   2.4341  161.622   2.0766 1.171265 3.199533 
1 1 1   10    7   22 o   47.375   2.9252   22.443   2.7620   25.195   4.0040   19.944   3.8151   50.143   3.9926   44.607   4.2763 5.536755 5.850466 
1 1 1   10    7   23 f   54.086   3.0234   28.405   3.2136   24.441   4.1057   34.673   5.1631   49.374   4.1578   58.799   4.3905 -9.425114 6.046816 
1 1 1   10    7   24 o  188.098   1.4942  354.072   5.6207  347.366   7.9374  360.817   7.9603  186.311   2.1301  189.886   2.0961 -3.575119 2.988488 
1 1 1   10    7   25 o   78.681   2.2262   61.965   3.5016   63.577   5.0460   60.467   4.8630   79.667   3.1669   77.696   3.1295 1.971512 4.452342 
1 1 1   10    7   26 o  114.646   1.6073  131.525   3.6821  132.602   5.3321  130.544   5.0908  115.092   2.3165  114.200   2.2289 0.8923187 3.214637 
1 1 1   10    7   27 o   80.295   1.9985   64.050   3.1961   71.032   4.7857   58.428   4.2941   84.212   2.8415   76.378   2.8111 7.834496 3.997003 
1 1 1   10    7   28 o  152.250   1.8503  234.678   5.3664  223.603   8.9848  240.821   6.6911  149.391   3.0071  155.108   2.1569 -5.716629 3.700675 
1 1 1   10    7   29 o  138.371   1.5946  191.847   4.4043  189.216   6.4082  194.203   6.0632  137.465   2.3308  139.277   2.1767 -1.811523 3.189175 
1 1 1   10    7   30 o  147.481   1.5727  217.817   4.6373  216.441   6.6314  219.134   6.4871  147.022   2.2553  147.939   2.1925 -0.9172821 3.145342 
1 1 1   10    7   31 o   63.328   3.2353   38.081   3.8912   33.677   4.7035   47.633   6.9267   57.893   4.0622   68.763   5.0367 -10.87019 6.470677 
1 1 1   10    7   32 o   98.356   2.0947   95.017   4.0109   88.858   5.0495  105.547   6.6022   94.152   2.6815  102.559   3.2187 -8.407372 4.189366 
1 1 1   10    7   33 o  119.317   2.0648  143.122   4.9122  137.303   7.1431  148.342   6.7659  116.995   3.0528  121.639   2.7811 -4.643875 4.129657 
1 1 1   10    7   34 o   64.492   2.8708   41.714   3.6556   42.682   5.6680   41.024   4.7834   65.102   4.3532   63.883   3.7439 1.218777 5.741690 
1 1 1   10    7   35 o  136.828   1.8926  188.392   5.1248  192.137   6.8114  183.506   7.7800  138.432   2.4602  135.223   2.8767 3.209534 3.785248 
1 1 1   10    7   36 o   15.193   4.9323  -3.4480   3.4408  -2.1292   4.6384  -5.0617   5.1308   15.669   7.0510   14.716   6.8988 0.9536991 9.864564 
1 1 1   10    7   37 o   30.424   5.0021   9.6571   3.1771   5.3222   4.4224   14.281   4.5672   23.420   7.9281   37.427   6.1015 -14.00678 10.00420 
1 1 1   10    7   38 o   33.901   4.7710   13.107   3.3367   3.5058   4.8320   21.859   4.6133   21.403   8.1447   46.399   4.9714 -24.99607 9.542005 
1 1 1   10    7   39 o   16.425   4.9030  -1.6279   3.0605   3.3427   4.5004  -5.9044   4.1744   20.653   7.8599   12.197   5.8635 8.456013 9.806055 
1 1 1   10    7   40 o   73.417   2.3955   54.339   3.5119   57.028   5.1451   51.992   4.8055   75.105   3.4253   71.729   3.3497 3.375854 4.790962 
1 1 1   10    7   41 o   38.085   4.5397   15.248   3.3798   14.056   4.5554   16.708   5.0407   36.158   6.5392   40.013   6.2989 -3.854500 9.079489 
1 1 1   10    7   42 o   30.303   5.0375   10.186   3.0049   10.414   4.2370   9.9539   4.2622   30.677   7.0496   29.929   7.1980 0.7478542 10.07506 
1 1 1   10    7   43 o   18.803   5.5777   0.3777   3.4844   4.4549   5.8504  -1.8635   4.3376   22.755   8.8880   14.850   6.7412 7.904344 11.15531 
1 1 1   10    7   44 f   39.808   5.1257   17.820   3.9032   19.640   5.1831   15.436   5.9323   43.010   6.0255   36.606   8.2936 6.403904 10.25137 
1 1 1   10    7   45 o   39.061   5.1381   17.283   3.8796   17.595   5.1356   16.868   5.9210   40.189   6.3893   37.933   8.0484 2.255642 10.27621 
1 1 1   10    7   46 o   36.590   5.9354   16.102   4.2567   16.820   6.0163   15.382   6.0234   37.544   8.2369   35.636   8.5482 1.907806 11.87087 
1 1 1   10    7   47 o   19.557   5.9524   1.3544   4.3794   4.4790   6.0789  -2.0171   6.3145   21.843   8.8724   17.270   7.9375 4.573042 11.90477 
1 1 1   10    7   48 o   30.083   6.6218   12.170   4.4012   11.694   6.0666   12.699   6.3949   29.563   9.2483   30.603   9.4796 -1.040030 13.24362 
1 1 1   10    7   49 o   30.950   7.6832   14.579   5.9786   16.440   8.1224   12.378   8.8321   33.172   10.742   28.727   10.988 4.445154 15.36634 
1 1 1   10    7   50 o   24.841   7.0526   8.5183   5.2575   8.7549   6.4685   8.0577   9.0247   25.102   9.4611   24.580   10.462 0.5221901 14.10520 
1 1 1   10    8    0 o  228.727   2.6962  520.478   11.748  513.187   14.508  534.360   20.020  226.449   3.2049  231.004   4.3366 0.000000 0.000000 
1 1 1   10    8    1 o  312.071   2.1175  973.389   11.977  976.036   22.308  972.317   14.197  312.350   3.5710  311.793   2.2766 0.5565186 4.234994 
1 1 1   10    8    2 o  186.037   1.7161  338.490   5.7421  363.678   11.013  329.086   6.7292  190.677   2.8878  181.397   1.8548 9.280090 3.432211 
1 1 1   10    8    3 o  193.835   1.6523  374.812   5.5339  377.733   11.129  373.852   6.3782  194.327   2.8636  193.344   1.6494 0.9831238 3.304664 
1 1 1   10    8    4 o  428.214   2.5722  1851.25   19.378  1799.14   37.568  1870.14   22.619  424.025   4.4299  432.402   2.6155 -8.377167 5.144409 
1 1 1   10    8    5 o  175.411   1.7034  308.760   5.4064  305.379   10.064  310.131   6.4098  174.727   2.8799  176.096   1.8200 -1.368820 3.406801 
1 1 1   10    8    6 o  341.121   2.1798  1158.60   12.863  1174.76   25.861  1153.29   14.827  342.667   3.7735  339.574   2.1831 3.092255 4.359544 
1 1 1   10    8    7 o   82.662   2.2829   72.211   3.1998   61.044   6.3102   76.076   3.7125   78.109   4.0394   87.215   2.1284 -9.106255 4.565808 
1 1 1   10    8    8 o  149.506   1.5504  222.158   4.4266  228.233   7.5154  218.931   5.4776  151.058   2.4876  147.954   1.8511 3.103149 3.100764 
1 1 1   10    8    9 o  281.189   1.7620  788.910   9.5466  798.078   15.824  783.664   11.971  282.462   2.8011  279.916   2.1382 2.545502 3.523936 
1 1 1   10    8   10 o  385.779   2.3883  1489.08   18.421  1483.63   26.376  1494.27   25.738  385.087   3.4247  386.470   3.3299 -1.383423 4.776691 
1 1 1   10    8   11 o   80.162   2.0490   64.350   3.2809   67.955   4.6314   60.718   4.6483   82.419   2.8096   77.905   2.9833 4.514153 4.098091 
1 1 1   10    8   12 o  383.524   2.0834  1471.34   15.978  1456.00   22.379  1487.29   22.822  381.486   2.9331  385.562   2.9595 -4.076141 4.166754 
1 1 1   10    8   13 o  199.443   1.5101  397.877   6.0234  399.010   8.5513  396.760   8.4858  199.725   2.1408  199.161   2.1304 0.5635529 3.020167 
1 1 1   10    8   14 o   85.808   2.1922   73.454   3.6563   74.605   5.9360   72.751   4.6412   86.342   3.4375   85.274   2.7214 1.067963 4.384312 
1 1 1   10    8   15 o  348.434   3.0668  1216.27   18.837  1214.13   36.651  1217.04   21.958  348.122   5.2641  348.746   3.1482 -0.6230469 6.133689 
1 1 1   10    8   16 o  394.083   2.1258  1552.68   16.745  1591.30   24.194  1517.17   23.200  398.781   3.0335  389.386   2.9790 9.394989 4.251640 
1 1 1   10    8   17 f  385.805   2.2560  1487.86   17.227  1477.45   22.743  1501.87   26.387  384.245   2.9594  387.365   3.4060 -3.120148 4.512095 
1 1 1   10    8   18 o  331.517   1.8817  1099.39   12.474  1081.54   17.434  1118.11   17.855  328.762   2.6515  334.272   2.6707 -5.510193 3.763348 
1 1 1   10    8   19 o  234.984   1.6888  553.178   7.8452  548.006   12.016  557.022   10.358  234.014   2.5673  235.954   2.1949 -1.939102 3.377618 
1 1 1   10    8   20 o  234.066   1.9746  545.543   8.5435  555.659   15.435  541.075   10.258  235.585   3.2760  232.548   2.2056 3.037125 3.949255 
1 1 1   10    8   21 o   82.748   2.1323   67.144   3.4336   74.454   5.6570   62.880   4.3204   86.233   3.2801   79.263   2.7254 6.969902 4.264570 
1 1 1   10    8   22 o  180.764   1.4871  326.841   5.3734  330.242   7.7462  323.686   7.4603  181.669   2.1320  179.859   2.0739 1.809250 2.974287 
1 1 1   10    8   23 o  223.844   1.5537  501.464   6.9552  493.416   9.8350  509.515   9.8373  222.046   2.2146  225.642   2.1798 -3.595978 3.107461 
1 1 1   10    8   24 o   43.315   3.6550   18.816   3.0843   18.726   3.9352   18.958   4.9662   43.202   4.5544   43.428   5.7178 -0.2252846 7.309934 
1 1 1   10    8   25 o  158.586   1.7294  251.601   5.4785  254.977   7.9683  248.574   7.5445  159.591   2.4965  157.581   2.3938 2.009415 3.458740 
1 1 1   10    8   26 o  131.999   1.5573  174.544   4.1074  170.252   5.8888  178.611   5.7318  130.414   2.2577  133.584   2.1454 -3.169540 3.114502 
1 1 1   10    8   27 o   68.253   2.3575   46.701   3.2102   46.855   4.3918   46.524   4.7041   68.380   3.2113   68.127   3.4525 0.2529831 4.715090 
1 1 1   10    8   28 o  163.342   1.6212  266.580   5.2409  270.770   8.0408  263.485   6.9106  164.443   2.4449  162.242   2.1297 2.201324 3.242380 
1 1 1   10    8   29 o   75.172   2.1606   56.718   3.2433   54.832   4.6681   58.478   4.5093   73.957   3.1560   76.388   2.9516 -2.431061 4.321141 
1 1 1   10    8   30 o  139.153   1.7096  194.057   4.7435  195.543   6.4739  192.335   6.9702  139.737   2.3165  138.569   2.5151 1.168716 3.419285 
1 1 1   10    8   31 o   53.773   3.0942   29.091   3.3208   29.204   4.5563   28.963   4.8499   53.895   4.2270   53.652   4.5198 0.2435341 6.188433 
1 1 1   10    8   32 o   89.290   2.2298   78.343   3.9062   88.311   6.2940   72.099   4.9816   93.793   3.3553   84.786   2.9377 9.007385 4.459623 
1 1 1   10    8   33 o   97.913   2.1504   95.320   4.0864   99.554   6.7019   92.815   5.1556   99.596   3.3645   96.230   2.6788 3.366272 4.300704 
1 1 1   10    8   34 o  135.660   1.8542  184.519   4.9273  184.763   7.8009  184.358   6.3556  135.696   2.8744  135.625   2.3431 0.7145691E-01 3.708405 
1 1 1   10    8   35 o   45.058   3.8272   20.089   3.4076   23.944   5.3382   17.438   4.4268   48.614   5.4904   41.502   5.3333 7.111889 7.654304 
1 1 1   10    8   36 f   44.881   4.6940   19.436   3.9736   17.380   4.7744   24.070   7.1680   41.351   5.7730   48.412   7.4032 -7.061050 9.387992 
1 1 1   10    8   37 o  103.549   1.9456  107.650   4.0281  108.034   5.7737  107.285   5.6224  103.724   2.7832  103.373   2.7195 0.3502655 3.891251 
1 1 1   10    8   38 o   31.908   5.1579   10.795   3.2164   12.746   4.8235   9.2333   4.3161   34.510   7.2218   29.306   7.3664 5.204348 10.31590 
1 1 1   10    8   39 o   49.271   3.2734   24.885   3.1831   20.177   4.4728   29.716   4.5310   44.437   5.0327   54.105   4.1872 -9.668579 6.546810 
1 1 1   10    8   40 o   15.391   4.9273  -2.2472   3.2575  -2.6468   4.3841  -1.7546   4.8674   14.601   6.6700   16.182   7.2544 -1.580731 9.854672 
1 1 1   10    8   41 o   67.725   2.5709   46.541   3.4740   50.973   4.9822   42.348   4.8466   70.894   3.5138   64.555   3.7539 6.339417 5.141824 
1 1 1   10    8   42 o   16.625   5.2709  -2.2719   3.4440   1.1268   5.9759  -3.9621   4.2142   20.011   8.5149   13.240   6.2149 6.771674 10.54177 
1 1 1   10    8   43 o   45.243   5.0437   24.732   3.8301   17.029   6.8242   28.274   4.6277   38.138   9.0674   52.348   4.4201 -14.20984 10.08736 
1 1 1   10    8   44 o   16.993   5.3029  -2.5787   3.6440  -6.3750   4.7041   3.1172   5.7621   12.789   6.1668   21.196   8.6285 -8.407126 10.60573 
1 1 1   10    8   45 o   58.572   4.8212   38.409   4.8438   39.066   5.6309   36.536   9.4991   61.058   4.6111   56.086   8.4684 4.972546 9.642392 
1 1 1   10    8   46 o   16.736   5.4103  -2.7143   4.1363   0.6515   5.9006  -5.9660   5.7998   18.791   8.2324   14.681   7.0223 4.109403 10.82055 
1 1 1   10    8   47 o   37.126   5.6040   17.025   4.4669   28.472   6.4784   6.6500   6.1674   50.315   6.4378   23.938   9.1746 26.37722 11.20798 
1 1 1   10    8   48 o   26.175   7.0953   8.0444   4.9806   5.4308   6.0977   13.283   8.6332   22.395   8.9716   29.956   10.995 -7.561939 14.19067 
1 1 1   10    8   49 o   17.548   5.7675  -2.3535   4.9667   0.9631   5.9253 -10.1897   9.1077   18.348   8.1273   16.748   8.1854 1.600504 11.53491 
1 1 1   10    8   50 o   20.909   6.7020   2.7796   6.1042   4.0875   8.3068   1.2443   8.9999   21.471   9.5550   20.347   9.4006 1.124228 13.40409 
1 1 1   10    9    0 o  731.997   5.1120  5364.38   74.823  5378.42  105.932  5350.41  105.699  732.953   7.2280  731.040   7.2309 0.000000 0.000000 
1 1 1   10    9    1 o  187.715   1.5060  352.641   5.4963  351.493   8.8772  353.355   6.9993  187.464   2.3677  187.967   1.8618 -0.5026398 3.012055 
1 1 1   10    9    2 o  516.627   3.2236  2691.80   31.800  2599.49   53.167  2743.22   39.680  509.622   5.2163  523.633   3.7890 -14.01086 6.447191 
1 1 1   10    9    3 o  127.767   1.7696  162.327   4.0298  165.374   7.7458  161.196   4.7186  128.578   3.0121  126.956   1.8584 1.622581 3.539237 
1 1 1   10    9    4 o  322.052   2.0907  1037.16   11.711  1038.13   23.280  1036.82   13.550  322.131   3.6134  321.974   2.1042 0.1569824 4.181407 
1 1 1   10    9    5 o  223.351   1.7721  498.743   7.2022  499.486   13.321  498.437   8.5613  223.459   2.9807  223.243   1.9175 0.2153778 3.544178 
1 1 1   10    9    6 o  119.832   1.8234  146.727   4.1144  134.133   6.9745  153.449   5.0954  115.798   3.0115  123.866   2.0568 -8.067879 3.646884 
1 1 1   10    9    7 o  196.969   1.7184  380.857   6.0440  403.990   11.694  372.425   7.0601  200.965   2.9095  192.972   1.8293 7.993576 3.436806 
1 1 1   10    9    8 o   64.363   2.5156   42.596   3.0507   37.844   5.1207   45.210   3.7983   61.497   4.1633   67.229   2.8249 -5.731197 5.031260 
1 1 1   10    9    9 o   62.731   2.6045   38.323   3.1260   42.917   5.3818   35.984   3.8403   65.489   4.1090   59.974   3.2016 5.514721 5.209036 
1 1 1   10    9   10 o  365.104   2.1645  1332.55   15.574  1339.64   24.214  1327.55   20.340  365.918   3.3086  364.289   2.7917 1.628967 4.329063 
1 1 1   10    9   11 o   86.565   1.7262   74.831   2.9676   76.016   4.4853   73.909   3.9576   87.172   2.5727   85.958   2.3021 1.213593 3.452302 
1 1 1   10    9   12 o   83.122   2.0313   68.772   3.3575   66.032   4.4778   72.290   5.0743   81.242   2.7558   85.001   2.9848 -3.759071 4.062503 
1 1 1   10    9   13 o  164.333   1.5650  270.641   5.1233  276.356   6.9851  263.987   7.5372  166.217   2.1012  162.449   2.3199 3.767090 3.129986 
1 1 1   10    9   14 o  192.107   1.6623  369.220   6.3860  372.028   8.9872  366.356   9.0759  192.846   2.3301  191.369   2.3713 1.476898 3.324563 
1 1 1   10    9   15 o  386.177   2.2652  1490.14   17.259  1505.91   26.760  1478.91   22.584  387.902   3.4494  384.451   2.9372 3.450378 4.530477 
1 1 1   10    9   16 o  155.495   1.5904  241.931   4.8993  241.479   7.4540  242.275   6.5008  155.363   2.3989  155.627   2.0886 -0.2638855 3.180704 
1 1 1   10    9   17 o  285.806   2.0567  811.812   11.173  799.685   13.750  835.383   19.169  282.716   2.4317  288.895   3.3177 -6.178833 4.113433 
1 1 1   10    9   18 o  266.670   1.7866  712.202   9.4216  707.361   14.421  715.807   12.445  265.865   2.7121  267.474   2.3263 -1.608307 3.573135 
1 1 1   10    9   19 o   25.804   5.0203   6.8444   2.6969   8.2738   3.8970   5.5305   3.7362   28.134   6.9560   23.474   7.2407 4.659317 10.04062 
1 1 1   10    9   20 o  160.051   1.4648  256.300   4.6874  255.673   6.7093  256.898   6.5515  159.859   2.0985  160.243   2.0442 -0.3843231 2.929609 
1 1 1   10    9   21 o  212.285   1.5266  450.819   6.4800  454.814   9.2828  447.022   9.0498  213.201   2.1770  211.368   2.1408 1.832199 3.053238 
1 1 1   10    9   22 o   97.972   1.9055   94.638   3.6234  101.957   5.9803   90.392   4.5547  100.909   2.9632   95.035   2.3963 5.873703 3.810904 
1 1 1   10    9   23 o  138.314   1.5096  191.525   4.1707  189.793   6.0386  193.105   5.7673  137.714   2.1925  138.915   2.0758 -1.201721 3.019271 
1 1 1   10    9   24 o  209.409   1.5357  438.726   6.4258  441.989   9.3022  435.748   8.8870  210.151   2.2132  208.668   2.1295 1.482773 3.071307 
1 1 1   10    9   25 o  148.308   2.3255  220.370   6.8847  220.982   10.058  219.829   9.4441  148.493   3.3866  148.123   3.1879 0.3696747 4.651021 
1 1 1   10    9   26 o  101.077   1.9769  102.254   3.9293  101.925   5.1064  102.731   6.1522  100.893   2.5306  101.262   3.0378 -0.3691635 3.953750 
1 1 1   10    9   27 f   82.514   2.1092   68.126   3.4785   65.819   4.8153   70.642   5.0303   81.056   2.9703   83.972   2.9952 -2.916000 4.218310 
1 1 1   10    9   28 o   81.633   2.2529   65.721   3.5999   61.901   4.5825   71.878   5.8179   78.600   2.9151   84.665   3.4358 -6.065331 4.505841 
1 1 1   10    9   29 o  129.432   1.7297  167.926   4.4536  169.202   6.0077  166.369   6.6356  129.989   2.3108  128.875   2.5744 1.113892 3.459430 
1 1 1   10    9   30 o   86.963   1.9583   75.840   3.4007   74.714   4.9296   76.863   4.6974   86.341   2.8547   87.585   2.6816 -1.244423 3.916691 
1 1 1   10    9   31 o   40.315   3.7992   16.385   3.0159   20.467   4.4033   12.779   4.1391   45.071   4.8848   35.559   5.8200 9.512417 7.598311 
1 1 1   10    9   32 o   63.664   2.6078   41.035   3.2917   35.473   4.7132   46.331   4.5992   59.396   3.9676   67.931   3.3852 -8.535049 5.215501 
1 1 1   10    9   33 o   77.826   2.3884   60.979   3.6666   59.608   5.6394   61.983   4.8259   77.041   3.6600   78.611   3.0695 -1.569748 4.776719 
1 1 1   10    9   34 o  169.699   2.1096  291.366   6.4835  283.711   11.995  294.525   7.7062  167.970   3.5706  171.428   2.2476 -3.458252 4.219112 
1 1 1   10    9   35 o   44.044   3.5836   19.207   3.1229   23.057   4.8433   16.467   4.0857   47.741   5.0726   40.347   5.0632 7.393871 7.167104 
1 1 1   10    9   36 o   98.072   2.1364   96.138   4.1730   91.647   5.6038  101.727   6.2523   95.527   2.9331  100.617   3.1070 -5.090057 4.272731 
1 1 1   10    9   37 o   72.174   2.7911   52.075   3.9649   50.035   5.1248   55.116   6.2580   70.476   3.6358   73.872   4.2358 -3.395607 5.582194 
1 1 1   10    9   38 o   23.994   5.3918   5.6845   3.1597   1.9661   4.6722   8.8184   4.2893   19.374   7.8150   28.614   7.4305 -9.239874 10.78365 
1 1 1   10    9   39 o   66.933   2.7075   44.859   3.6002   40.979   4.7667   50.013   5.4932   63.621   3.7462   70.246   3.9100 -6.625458 5.414999 
1 1 1   10    9   40 o   58.853   2.8360   35.206   3.3379   35.533   4.7531   34.887   4.6885   59.121   4.0198   58.585   4.0014 0.5355415 5.671916 
1 1 1   10    9   41 o   53.525   3.1113   29.394   3.3155   26.063   4.6627   32.801   4.7154   50.386   4.6270   56.665   4.1607 -6.279446 6.222649 
1 1 1   10    9   42 o   29.135   4.7654   9.5057   3.2577   1.2737   4.8012   16.529   4.4348   18.464   7.7333   39.806   5.5706 -21.34208 9.530757 
1 1 1   10    9   43 o   77.021   2.5040   59.799   3.8148   65.140   5.9378   56.044   4.9780   79.839   3.7186   74.204   3.3543 5.635017 5.007931 
1 1 1   10    9   44 o   31.696   6.3448   12.111   4.2420   10.290   6.3589   13.571   5.6942   29.392   9.5030   34.000   8.4095 -4.608379 12.68966 
1 1 1   10    9   45 o   33.397   5.8286   12.887   3.8866   9.6878   5.0901   17.360   6.0191   28.439   8.3853   38.355   8.0979 -9.915672 11.65712 
1 1 1   10    9   46 o   25.706   7.0694   7.0066   4.9611   5.6150   6.0405   9.8910   8.6965   23.244   9.0411   28.169   10.870 -4.924759 14.13883 
1 1 1   10    9   47 o   47.740   4.7892   26.039   4.5700   27.215   6.5240   24.907   6.4037   48.886   6.6727   46.595   6.8716 2.290268 9.578316 
1 1 1   10    9   48 o   31.613   6.8594   14.436   5.0097   17.031   6.2836   9.9104   8.2992   36.307   8.7447   26.919   10.571 9.387606 13.71887 
1 1 1   10    9   49 f   21.776   6.6126   4.1712   5.1219   5.3910   6.2308   1.6294   8.9946   22.215   8.9986   21.338   9.6918 0.8775463 13.22518 
1 1 1   10    9   50 o   22.627   6.8712   5.2757   6.1731   12.569   8.3701  -3.4226   9.1408   27.083   10.620   18.171   8.7213 8.911709 13.74232 
1 1 1   10   10    0 o  320.278   2.5517  1025.55   16.325  1007.96   22.528  1044.99   23.689  317.391   3.5500  323.165   3.6663 0.000000 0.000000 
1 1 1   10   10    1 o   91.642   1.8637   83.915   3.3735   84.552   5.2052   83.454   4.4298   91.940   2.8308   91.344   2.4248 0.5953217 3.727319 
1 1 1   10   10    2 o  355.976   2.3142  1273.14   15.001  1254.31   27.598  1281.04   17.871  354.073   3.8972  357.878   2.4968 -3.805511 4.628396 
1 1 1   10   10    3 o   72.039   2.4133   51.593   3.1920   52.728   5.8416   51.111   3.8114   72.594   4.0235   71.483   2.6659 1.110771 4.826547 
1 1 1   10   10    4 o  370.539   2.3213   0.0000   0.0000  ?   ?   1373.24   17.202  ?   ?   370.539   2.3213      ?      ? 
1 1 1   10   10    5 o  384.179   2.3687  1475.91   15.826  1477.72   31.466  1475.29   18.311  384.300   4.0940  384.057   2.3839 0.2428284 4.737456 
1 1 1   10   10    6 o  334.108   2.2028  1107.30   13.207  1137.88   25.160  1095.66   15.517  337.241   3.7303  330.975   2.3441 6.265198 4.405666 
1 1 1   10   10    7 o  353.518   2.2821  1257.54   14.661  1232.73   27.031  1267.88   17.450  351.004   3.8505  356.033   2.4506 -5.029205 4.564247 
1 1 1   10   10    8 o  285.277   1.9958  810.525   10.205  822.149   19.417  806.089   11.995  286.663   3.3867  283.891   2.1127 2.772247 3.991611 
1 1 1   10   10    9 o  119.761   1.7292  142.234   3.7941  146.537   6.9840  140.432   4.5191  121.029   2.8853  118.494   1.9069 2.534752 3.458477 
1 1 1   10   10   10 o  320.901   1.9838  1029.33   12.504  1034.85   19.653  1025.58   16.208  321.611   3.0554  320.192   2.5310 1.418732 3.967526 
1 1 1   10   10   11 o  208.703   1.6423  436.136   6.6660  433.855   10.752  437.560   8.4959  208.251   2.5814  209.154   2.0310 -0.9029541 3.284613 
1 1 1   10   10   12 o  306.872   1.7557  941.425   10.772  910.872   15.020  973.784   15.457  301.749   2.4887  311.996   2.4771 -10.24713 3.511412 
1 1 1   10   10   13 o  146.094   1.5351  213.928   4.4751  205.419   6.4698  221.733   6.1967  143.301   2.2574  148.886   2.0810 -5.585403 3.070261 
1 1 1   10   10   14 o  294.404   1.9671  866.729   11.576  854.453   16.055  880.021   16.706  292.236   2.7469  296.572   2.8165 -4.336151 3.934255 
1 1 1   10   10   15 o  377.635   2.2271  1423.53   16.587  1448.27   25.793  1406.09   21.659  380.404   3.3902  374.866   2.8889 5.537811 4.454113 
1 1 1   10   10   16 o  208.369   1.6259  432.853   6.6938  443.865   10.358  424.957   8.7714  210.630   2.4588  206.107   2.1279 4.522522 3.251704 
1 1 1   10   10   17 o  244.327   1.8263  597.244   8.9218  601.000   12.784  593.677   12.457  245.075   2.6081  243.580   2.5571 1.494629 3.652570 
1 1 1   10   10   18 o  109.921   1.9241  120.345   3.9812  122.615   6.9504  119.237   4.8570  110.674   3.1400  109.168   2.2246 1.506630 3.848176 
1 1 1   10   10   19 o  217.346   1.5283  472.725   6.6406  469.539   9.5192  475.745   9.2682  216.631   2.1971  218.062   2.1251 -1.430847 3.056700 
1 1 1   10   10   20 o  189.020   1.4733  357.503   5.5687  349.755   7.8731  365.260   7.8776  186.969   2.1055  191.070   2.0614 -4.101318 2.946616 
1 1 1   10   10   21 o  251.695   1.6129  633.987   8.1179  631.579   11.564  636.327   11.399  251.222   2.3015  252.167   2.2602 -0.9457397 3.225715 
1 1 1   10   10   22 o   60.199   2.2757   35.896   2.7246   41.146   4.1015   31.751   3.6450   64.095   3.1996   56.302   3.2370 7.792301 4.551404 
1 1 1   10   10   23 o  110.479   1.8251  122.764   3.8979  119.900   6.3532  124.493   4.9362  109.426   2.9029  111.533   2.2129 -2.107170 3.650203 
1 1 1   10   10   24 o  131.020   1.6315  171.470   4.2626  167.517   5.7811  176.180   6.3101  129.372   2.2343  132.668   2.3781 -3.295517 3.263080 
1 1 1   10   10   25 o  117.015   1.8361  136.896   4.2706  138.990   6.4267  135.240   5.7149  117.807   2.7276  116.223   2.4586 1.583748 3.672143 
1 1 1   10   10   26 o  100.872   1.7390  101.431   3.4918  106.268   5.2442   97.579   4.6802  103.019   2.5453   98.726   2.3703 4.292900 3.478025 
1 1 1   10   10   27 o   52.889   3.7452   28.451   3.7224   29.086   4.5722   27.204   6.4106   53.829   4.2470   51.949   6.1700 1.879135 7.490423 
1 1 1   10   10   28 o  143.948   1.8104  207.695   5.0808  208.239   6.5021  206.842   8.1420  144.216   2.2543  143.681   2.8334 0.5356598 3.620758 
1 1 1   10   10   29 o  145.652   1.5731  212.267   4.5788  215.963   6.6311  208.900   6.3301  146.860   2.2576  144.444   2.1912 2.415939 3.146164 
1 1 1   10   10   30 o  112.772   1.7312  127.566   3.8982  123.663   5.6211  131.183   5.4108  111.102   2.5297  114.443   2.3640 -3.341179 3.462330 
1 1 1   10   10   31 o   43.311   3.7988   18.188   3.2210   22.947   5.2474   15.311   4.0802   47.667   5.5042   38.954   5.2371 8.712952 7.597649 
1 1 1   10   10   32 o   87.466   2.0197   76.822   3.5280   73.129   5.0338   80.388   4.9461   85.389   2.9476   89.543   2.7619 -4.153580 4.039325 
1 1 1   10   10   33 o  128.404   1.7160  165.162   4.3946  165.901   6.4675  164.528   5.9897  128.661   2.5134  128.147   2.3371 0.5146637 3.432062 
1 1 1   10   10   34 o   46.228   3.5200   21.657   3.2421   19.536   4.5905   23.766   4.5795   43.940   5.2236   48.516   4.7196 -4.576447 7.039918 
1 1 1   10   10   35 o   55.569   3.7716   32.467   4.0245   25.724   6.1978   37.382   5.2919   50.269   6.1647   60.869   4.3470 -10.60051 7.543191 
1 1 1   10   10   36 o   92.999   2.0759   86.619   3.8552   93.289   5.6169   80.679   5.3010   96.377   2.9140   89.621   2.9574 6.755981 4.151877 
1 1 1   10   10   37 o   63.496   2.7286   40.645   3.4350   48.143   4.9760   33.819   4.7476   69.123   3.5994   57.870   4.1020 11.25335 5.457263 
1 1 1   10   10   38 o   57.824   3.2296   33.808   3.7048   32.766   4.9042   35.192   5.6543   56.840   4.3140   58.807   4.8075 -1.966785 6.459246 
1 1 1   10   10   39 o   46.685   3.4262   22.264   3.1977   21.924   4.5652   22.591   4.4805   46.318   4.9281   47.051   4.7613 -0.7325363 6.852458 
1 1 1   10   10   40 o   56.745   2.8784   32.771   3.2653   32.593   4.6776   32.940   4.5604   56.579   4.1337   56.910   4.0066 -0.3315468 5.756793 
1 1 1   10   10   41 o   40.130   4.6789   16.891   3.5504   18.824   5.9121   15.800   4.4403   41.360   7.4159   38.899   5.7074 2.460873 9.357850 
1 1 1   10   10   42 o   35.378   4.7141   13.574   3.1958   14.916   4.8370   12.534   4.2574   36.886   6.8128   33.871   6.5174 3.015522 9.428223 
1 1 1   10   10   43 o   63.924   3.0006   41.806   3.8153   48.363   5.5974   36.115   5.2142   68.650   4.0767   59.197   4.4041 9.452885 6.001290 
1 1 1   10   10   44 o   38.860   4.9678   16.678   3.7320   15.987   4.8821   17.648   5.7885   38.447   6.3492   39.273   7.6424 -0.8260727 9.935694 
1 1 1   10   10   45 o   25.235   6.1665   7.4436   3.8845   9.0864   5.0156   4.9813   6.1407   27.566   8.3666   22.903   9.0612 4.663034 12.33309 
1 1 1   10   10   46 o   33.538   6.1817   13.945   4.2611   17.622   6.1949   10.643   5.8703   38.042   8.3687   29.033   9.1005 9.009031 12.36336 
1 1 1   10   10   47 o   33.657   9.2503   14.987   6.4163   14.987   6.4163  ?   ?    33.657   9.2503  ?   ?       ?      ? 
1 1 1   10   10   48 o   22.187   6.6548   3.5528   4.8429   1.1285   5.8784   8.6741   8.5438   18.515   8.1617   25.858   10.513 -7.343306 13.30957 
1 1 1   10   10   49 o   21.202   6.7918   1.1241   6.1562  -2.1424   8.1629   5.4326   9.3748   18.766   8.7779   23.639   10.366 -4.872976 13.58358 
1 1 1   10   11    0 o  546.023   3.9056  2983.63   42.637  2966.72   59.804  3001.11   60.804  544.451   5.4934  547.594   5.5532 0.000000 0.000000 
1 1 1   10   11    1 o  336.576   1.9353  1128.54   12.614  1151.31   20.697  1115.09   15.910  339.255   3.0504  333.897   2.3825 5.358551 3.870536 
1 1 1   10   11    2 o  370.256   2.0677  1370.13   14.891  1376.37   24.069  1366.25   18.955  370.927   3.2444  369.586   2.5643 1.340118 4.135437 
1 1 1   10   11    3 o  186.182   1.7595  346.730   5.9310  346.672   11.059  346.754   7.0269  186.162   2.9703  186.202   1.8869 -0.3953552E-01 3.518989 
1 1 1   10   11    4 o  393.326   2.4303  1527.97   16.380  1586.06   33.590  1509.85   18.762  398.125   4.2186  388.527   2.4145 9.597870 4.860683 
1 1 1   10   11    5 o  254.988   1.8725  650.796   8.5727  649.371   16.200  651.350   10.103  254.779   3.1791  255.197   1.9795 -0.4179230 3.745050 
1 1 1   10   11    6 f   98.633   2.0248   97.056   3.6247   97.938   6.7461   96.699   4.2978   98.940   3.4092   98.326   2.1855 0.6141052 4.049576 
1 1 1   10   11    7 o  126.420   1.7629  161.565   3.9736  156.097   7.5319  163.674   4.6775  124.914   3.0149  127.925   1.8282 -3.011925 3.525865 
1 1 1   10   11    8 o  157.339   1.7770  243.821   5.2813  259.106   9.2462  236.419   6.4342  160.935   2.8726  153.743   2.0925 7.192520 3.553966 
1 1 1   10   11    9 o  189.117   1.7378  357.274   5.8055  358.823   11.278  356.716   6.7717  189.381   2.9775  188.853   1.7929 0.5280762 3.475641 
1 1 1   10   11   10 o   57.645   2.7743   33.930   2.9965   31.291   5.1418   35.288   3.6875   55.904   4.5988   59.387   3.1046 -3.483078 5.548664 
1 1 1   10   11   11 o  276.529   1.7574  761.475   9.2445  776.249   15.798  753.781   11.400  278.543   2.8358  274.514   2.0764 4.028900 3.514752 
1 1 1   10   11   12 o   56.351   3.0253   30.459   2.9785   34.546   6.0536   29.154   3.4213   58.725   5.1542   53.977   3.1692 4.748432 6.050625 
1 1 1   10   11   13 o  203.267   1.4824  413.431   5.8718  412.707   9.4295  413.889   7.5044  203.115   2.3212  203.419   1.8446 -0.3043365 2.964867 
1 1 1   10   11   14 f  245.368   1.6979  603.453   8.2755  591.999   12.386  612.689   11.123  243.254   2.5459  247.481   2.2471 -4.226929 3.395754 
1 1 1   10   11   15 o  219.719   1.6108  483.779   7.0372  474.998   10.483  490.981   9.4944  217.895   2.4056  221.541   2.1428 -3.645859 3.221545 
1 1 1   10   11   16 f  221.787   1.5234  492.099   6.7576  491.189   9.5487  493.013   9.5646  221.582   2.1547  221.993   2.1543 -0.4111786 3.046877 
1 1 1   10   11   17 o   61.240   2.4135   37.522   2.9520   37.073   4.0581   38.026   4.3021   60.853   3.3343   61.627   3.4904 -0.7743416 4.827087 
1 1 1   10   11   18 o  241.338   1.5756  582.662   7.6031  586.500   10.898  579.022   10.613  242.111   2.2506  240.565   2.2058 1.545822 3.151293 
1 1 1   10   11   19 o  218.745   1.5234  478.764   6.6631  477.948   9.5319  479.544   9.3177  218.562   2.1806  218.929   2.1280 -0.3673553 3.046885 
1 1 1   10   11   20 o  197.203   1.6009  391.241   6.2358  374.875   9.4915  403.669   8.2714  193.544   2.4520  200.862   2.0590 -7.317917 3.201850 
1 1 1   10   11   21 o  147.885   1.4750  218.415   4.3524  224.779   6.4129  212.980   5.9263  149.876   2.1394  145.894   2.0310 3.981689 2.949941 
1 1 1   10   11   22 o  124.864   1.7536  154.852   4.2019  160.302   7.0693  151.874   5.2251  126.533   2.7935  123.194   2.1207 3.339302 3.507237 
1 1 1   10   11   23 o   57.963   2.4141   33.686   2.7899   33.330   4.0981   33.993   3.8088   57.672   3.5529   58.253   3.2692 -0.5804520 4.828146 
1 1 1   10   11   24 o  122.396   1.9819  149.980   4.8499  144.700   6.7983  155.453   6.9210  120.201   2.8279  124.591   2.7775 -4.389343 3.963782 
1 1 1   10   11   25 o   48.442   3.8576   23.601   3.7368   23.055   5.2404   24.165   5.3300   47.871   5.4735   49.012   5.4375 -1.140800 7.715227 
1 1 1   10   11   26 o   91.708   1.9578   84.148   3.5807   83.144   4.8696   85.330   5.2832   91.118   2.6722   92.298   2.8621 -1.179962 3.915595 
1 1 1   10   11   27 o  189.236   1.8787  359.047   7.0394  361.404   9.3361  355.941   10.716  189.978   2.4572  188.493   2.8427 1.484314 3.757448 
1 1 1   10   11   28 o  138.755   1.7917  194.538   4.8854  202.950   6.4226  182.987   7.5258  142.370   2.2556  135.141   2.7844 7.228516 3.583420 
1 1 1   10   11   29 o  102.138   1.7945  104.635   3.6560  102.483   5.3386  106.536   5.0170  101.140   2.6392  103.135   2.4322 -1.995125 3.589045 
1 1 1   10   11   30 o  104.313   2.0710  110.354   4.1108  104.906   6.8928  113.361   5.1213  102.248   3.3706  106.378   2.4071 -4.129837 4.141931 
1 1 1   10   11   31 o   74.390   2.1955   55.102   3.2536   61.991   4.8362   49.407   4.3976   78.607   3.0762   70.172   3.1334 8.435211 4.391068 
1 1 1   10   11   32 o   95.720   1.9439   91.945   3.7170   89.152   5.3343   94.582   5.1824   94.298   2.8284   97.142   2.6674 -2.843452 3.887818 
1 1 1   10   11   33 f   84.399   2.0980   71.597   3.5349   69.082   5.0982   73.926   4.9055   82.958   3.0727   85.839   2.8574 -2.880829 4.195982 
1 1 1   10   11   34 o  118.247   1.7969  140.215   4.2397  140.201   6.2089  140.227   5.8034  118.230   2.6258  118.263   2.4536 -0.3353882E-01 3.593719 
1 1 1   10   11   35 f  118.062   2.1353  141.385   4.9090  146.494   6.3280  133.663   7.7793  120.832   2.6185  115.292   3.3737 5.539795 4.270655 
1 1 1   10   11   36 o  129.088   1.9690  167.605   4.9508  166.055   7.9428  168.589   6.3311  128.539   3.0896  129.638   2.4418 -1.099365 3.938089 
1 1 1   10   11   37 o   90.157   2.1190   81.815   3.8142   80.365   5.5323   83.128   5.2659   89.379   3.0949   90.936   2.8954 -1.557259 4.238097 
1 1 1   10   11   38 o   49.325   3.3826   24.853   3.3228   25.599   4.5391   23.993   4.8773   50.172   4.5235   48.478   5.0305 1.694263 6.765203 
1 1 1   10   11   39 o   37.944   4.3505   15.110   3.1778   18.586   4.6198   11.988   4.3780   42.528   5.4315   33.360   6.7975 9.167862 8.700971 
1 1 1   10   11   40 f   21.622   5.5114   4.2092   3.2223   1.0097   5.0630   6.3875   4.1776   18.784   7.9078   24.460   7.6791 -5.675968 11.02276 
1 1 1   10   11   41 o   49.314   3.5017   25.231   3.4307   24.349   5.0979   25.962   4.6381   48.417   5.2647   50.211   4.6187 -1.793980 7.003472 
1 1 1   10   11   42 o   32.766   5.0583   12.091   3.2135   11.045   4.7964   12.943   4.3287   31.189   7.7207   34.344   6.5374 -3.155077 10.11670 
1 1 1   10   11   43 o   26.165   5.6345   7.6149   3.3429   10.264   4.6961   4.8940   4.7596   30.016   7.7656   22.313   8.1662 7.703182 11.26902 
1 1 1   10   11   44 o   23.812   5.7797   5.1386   3.6894   0.5103   4.9719   10.810   5.5037   17.613   7.6360   30.011   8.6782 -12.39717 11.55941 
1 1 1   10   11   45 o   30.121   6.3697   11.309   4.3925   6.8655   6.5165   15.009   5.9464   24.992   9.4736   35.251   8.5171 -10.25891 12.73935 
1 1 1   10   11   46 f   29.367   7.0213   10.231   4.7869   7.0252   5.9206   16.283   8.1345   24.473   9.0855   34.261   10.707 -9.787474 14.04264 
1 1 1   10   11   47 o   19.085   5.9385   0.1188   4.8375   4.8278   5.9075  -9.4662   8.4282   21.751   8.7819   16.420   7.9962 5.331001 11.87691 
1 1 1   10   11   48 o   19.808   6.4027  -1.7499   5.7737  -7.2274   7.7170   5.2152   8.7021   16.264   7.8558   23.351   10.113 -7.087269 12.80539 
1 1 1   10   11   49 f   19.253   6.2086  -1.7283   5.7244   5.0317   7.6392 -10.3849   8.6447   22.398   9.5817   16.109   7.8981 6.289070 12.41727 
1 1 1   10   12    0 f  151.406   2.3582  231.516   6.8499  236.660   8.6177  222.690   11.289  153.749   2.8046  149.063   3.7919 0.000000 0.000000 
1 1 1   10   12    1 o  597.142   3.4448  3568.77   41.138  3590.61   58.558  3547.48   57.806  598.944   4.8884  595.340   4.8549 3.604187 6.889581 
1 1 1   10   12    2 o  116.524   1.7265  135.804   4.0230  135.406   5.6395  136.216   5.7405  116.351   2.4235  116.698   2.4596 -0.3469849 3.452924 
1 1 1   10   12    3 o  388.821   2.6898  1506.31   20.319  1539.31   33.077  1486.30   25.751  392.201   4.2168  385.440   3.3404 6.761658 5.379604 
1 1 1   10   12    4 o  171.846   1.4829  295.313   5.0082  295.638   7.8503  295.089   6.5035  171.923   2.2831  171.769   1.8931 0.1538086 2.965856 
1 1 1   10   12    5 o  563.115   3.4679  3173.77   36.756  3176.17   63.896  3172.59   44.935  563.172   5.6729  563.058   3.9903 0.1138306 6.935705 
1 1 1   10   12    6 o  292.722   2.0941  851.048   11.465  874.571   20.311  840.047   13.889  295.648   3.4349  289.796   2.3964 5.852020 4.188262 
1 1 1   10   12    7 o  178.835   1.7313  318.801   5.6924  322.757   10.369  317.095   6.8105  179.615   2.8865  178.055   1.9125 1.560822 3.462569 
1 1 1   10   12    8 o  209.768   1.7573  439.570   6.5547  441.513   12.602  438.849   7.6745  210.069   2.9995  209.468   1.8319 0.6014404 3.514634 
1 1 1   10   12    9 o  148.157   1.7174  219.592   4.2963  219.566   8.9181  219.599   4.9027  148.138   3.0101  148.177   1.6544 -0.3915405E-01 3.434743 
1 1 1   10   12   10 o  145.569   1.6941  213.553   4.2366  208.903   8.5287  215.076   4.8815  144.495   2.9512  146.642   1.6644 -2.146637 3.388183 
1 1 1   10   12   11 f  229.641   1.7928  523.432   7.3204  536.602   14.146  518.615   8.5550  231.577   3.0542  227.705   1.8785 3.871460 3.585690 
1 1 1   10   12   12 o  128.424   1.7755  165.540   3.9303  163.926   7.8974  166.072   4.5313  127.993   3.0851  128.855   1.7583 -0.8627396 3.550964 
1 1 1   10   12   13 o  237.725   1.8931  561.798   7.8607  572.857   15.596  558.032   9.1013  239.255   3.2593  236.196   1.9266 3.058578 3.786136 
1 1 1   10   12   14 o  242.146   1.9205  584.941   8.7531  591.811   15.259  581.572   10.686  243.180   3.1374  241.113   2.2160 2.067413 3.841093 
1 1 1   10   12   15 o  104.769   1.5874  109.799   3.3241  110.224   4.7934  109.404   4.6137  104.964   2.2833  104.574   2.2060 0.3893433 3.174886 
1 1 1   10   12   16 o  302.204   1.7574  913.754   10.621  906.875   14.919  920.825   15.125  301.052   2.4778  303.357   2.4930 -2.305359 3.514882 
1 1 1   10   12   17 o  198.719   1.7154  397.025   6.6028  402.885   8.3871  387.474   10.708  200.673   2.0897  196.765   2.7210 3.907410 3.430892 
1 1 1   10   12   18 o   55.712   2.3835   31.521   2.6138   25.691   3.7594   36.975   3.6365   50.648   3.7114   60.777   2.9916 -10.12949 4.766975 
1 1 1   10   12   19 o  258.292   1.6196  667.575   8.3653  667.094   11.935  668.038   11.729  258.199   2.3111  258.385   2.2696 -0.1855164 3.239207 
1 1 1   10   12   20 o   82.727   2.0934   68.649   3.2143   68.182   5.7279   68.863   3.8833   82.503   3.4713   82.952   2.3407 -0.4492493 4.186766 
1 1 1   10   12   21 o  139.329   1.5554  194.720   4.2419  192.055   6.7058  196.498   5.4770  138.521   2.4205  140.136   1.9542 -1.615112 3.110892 
1 1 1   10   12   22 o   73.356   1.8972   53.747   2.7670   46.089   3.8132   62.263   4.0213   67.846   2.8102   78.866   2.5495 -11.02015 3.794330 
1 1 1   10   12   23 o   35.286   3.6345   12.526   2.5592   12.211   3.7185   12.809   3.5276   34.858   5.3337   35.713   4.9387 -0.8551826 7.269086 
1 1 1   10   12   24 o  136.736   1.7044  186.383   4.6397  195.155   6.9619  179.374   6.2231  139.612   2.4933  133.859   2.3245 5.752686 3.408802 
1 1 1   10   12   25 o   78.166   1.9572   61.075   3.0553   63.320   4.4691   59.104   4.1865   79.511   2.8104   76.822   2.7248 2.688858 3.914450 
1 1 1   10   12   26 o   63.976   2.9836   41.178   3.8075   39.371   5.5111   42.828   5.2664   62.620   4.4004   65.332   4.0305 -2.712093 5.967280 
1 1 1   10   12   27 o  197.936   1.6432  391.488   6.4370  397.763   9.8771  386.855   8.4868  199.294   2.4780  196.577   2.1587 2.716812 3.286388 
1 1 1   10   12   28 o  149.028   1.5507  222.465   4.6198  218.165   6.5925  226.613   6.4758  147.609   2.2331  150.447   2.1522 -2.837570 3.101383 
1 1 1   10   12   29 o   18.936   5.2718  -0.6969   3.5158   5.6497   4.9025  -7.4169   5.0447   24.476   8.3474   13.395   6.4411 11.08098 10.54358 
1 1 1   10   12   30 o  184.152   1.5709  339.944   5.7795  331.869   8.3042  347.531   8.0487  182.021   2.2811  186.283   2.1603 -4.261536 3.141726 
1 1 1   10   12   31 o   68.945   2.3781   47.728   3.2758   47.577   4.7372   47.866   4.5347   68.834   3.4410   69.056   3.2834 -0.2214432 4.756184 
1 1 1   10   12   32 o   72.227   2.3575   52.334   3.3984   52.667   4.9762   52.043   4.6522   72.434   3.4350   72.020   3.2298 0.4146957 4.714963 
1 1 1   10   12   33 o   42.347   4.0443   17.890   3.3964   20.796   5.2220   15.759   4.4714   45.274   5.7670   39.421   5.6715 5.853828 8.088536 
1 1 1   10   12   34 o   55.627   2.9779   31.086   3.3074   33.260   4.8462   29.190   4.5249   57.441   4.2185   53.813   4.2043 3.627407 5.955786 
1 1 1   10   12   35 o   69.430   2.8667   48.432   3.8994   47.773   5.0167   49.438   6.1979   68.890   3.6411   69.970   4.4289 -1.079994 5.733471 
1 1 1   10   12   36 o   54.985   3.0312   30.562   3.3295   30.035   4.8017   31.050   4.6207   54.513   4.4042   55.457   4.1660 -0.9448586 6.062372 
1 1 1   10   12   37 o   34.103   5.3640   12.918   3.6706   8.0698   5.5177   16.767   4.9163   27.766   8.8397   40.439   6.0786 -12.67250 10.72805 
1 1 1   10   12   38 o  106.998   1.9108  115.160   4.0850  116.468   5.9259  113.976   5.6388  107.563   2.7546  106.433   2.6490 1.130287 3.821654 
1 1 1   10   12   39 o   18.274   5.4755   0.1482   3.5711   2.7035   5.0424  -2.4232   5.0582   20.510   8.1804   16.039   7.2805 4.471054 10.95099 
1 1 1   10   12   40 o   59.771   2.7794   36.434   3.3168   34.985   4.7681   37.792   4.6167   58.580   4.0698   60.963   3.7865 -2.382721 5.558853 
1 1 1   10   12   41 o   31.337   5.2330   11.068   3.2118   9.8658   4.9273   11.956   4.2351   29.587   8.0950   33.088   6.6337 -3.501133 10.46594 
1 1 1   10   12   42 o   18.342   5.1393   1.3724   3.1028  -2.5815   4.5051   4.9404   4.2796   14.659   6.7235   22.025   7.7744 -7.365490 10.27851 
1 1 1   10   12   43 o   22.285   5.6314   4.8749   3.2529   2.9016   4.5223   6.9906   4.6826   19.567   7.7650   25.003   8.1580 -5.436012 11.26272 
1 1 1   10   12   44 o   23.178   6.0431   5.7176   3.7027   6.0879   4.9683   5.2551   5.5533   23.515   8.3689   22.842   8.7200 0.6730747 12.08624 
1 1 1   10   12   45 o   58.015   3.7127   36.249   4.2259   37.996   5.5654   33.870   6.4941   60.087   4.6311   55.942   5.8043 4.145115 7.425477 
1 1 1   10   12   46 o   37.626   7.3129   18.349   6.1733   31.053   9.5739   9.3076   8.0766   48.308   10.223   26.943   10.460 21.36516 14.62576 
1 1 1   10   12   47 o   29.576   7.4461   12.390   5.5615   10.328   7.5566   14.828   8.2150   27.425   10.248   31.726   10.806 -4.301525 14.89212 
1 1 1   10   12   48 o   19.210   8.7681  -0.2573   7.5577  -0.2573   7.5577  ?   ?    19.210   8.7681  ?   ?       ?      ? 
1 1 1   10   12   49 o   20.988   6.6093   1.3676   5.6976  -4.1602   7.4743   9.0351   8.8028   16.841   8.0354   25.135   10.496 -8.293484 13.21854 
1 1 1   10   13    0 o   56.339   4.4076   33.097   4.5150   33.416   5.4919   32.433   7.9307   57.177   4.8704   55.501   7.3476 0.000000 0.000000 
1 1 1   10   13    1 o   44.431   3.7282   20.041   3.0155   30.392   4.5263   11.780   4.0437   55.108   4.1068   33.754   6.2235 21.35414 7.456376 
1 1 1   10   13    2 f  111.205   1.7420  123.723   3.8729  119.595   5.4686  127.875   5.4856  109.344   2.5006  113.066   2.4258 -3.722755 3.483936 
1 1 1   10   13    3 o  131.461   1.8091  176.402   4.2886  164.642   7.9066  181.305   5.1048  128.283   3.0817  134.638   1.8958 -6.354218 3.618120 
1 1 1   10   13    4 o  335.196   1.9244  1125.45   12.588  1117.25   20.105  1130.74   16.144  334.177   3.0081  336.216   2.4008 -2.038757 3.848715 
1 1 1   10   13    5 o  141.077   1.6899  199.718   4.0955  197.853   8.2718  200.323   4.7139  140.628   2.9410  141.525   1.6654 -0.8970795 3.379802 
1 1 1   10   13    6 o  269.453   1.9329  728.178   9.4646  721.974   17.501  730.742   11.252  268.616   3.2576  270.290   2.0815 -1.673706 3.865829 
1 1 1   10   13    7 o   69.924   2.5054   49.388   2.8748   48.130   6.1705   49.737   3.2489   69.335   4.4498   70.513   2.3037 -1.178375 5.010772 
1 1 1   10   13    8 o  424.875   2.5808  1806.30   19.001  1807.39   37.974  1805.94   21.946  424.874   4.4689  424.876   2.5826 -0.2197266E-02 5.161504 
1 1 1   10   13    9 o  231.125   1.7779  534.595   7.0615  534.024   14.285  534.780   8.1236  231.019   3.0916  231.230   1.7566 -0.2109985 3.555821 
1 1 1   10   13   10 o  476.468   3.0962   0.0000   0.0000  ?   ?   2271.65   29.505  ?   ?   476.468   3.0962      ?      ? 
1 1 1   10   13   11 o  118.285   2.3631  138.862   4.5453  142.010   9.9984  138.042   5.1031  119.097   4.1976  117.473   2.1720 1.624504 4.726244 
1 1 1   10   13   12 o  115.242   1.9919  133.001   4.1904  132.588   7.6993  133.174   4.9950  115.101   3.3446  115.382   2.1645 -0.2806625 3.983886 
1 1 1   10   13   13 o  118.622   1.7618  138.014   4.0590  152.066   6.7156  129.926   5.0949  123.280   2.7237  113.963   2.2353 9.316589 3.523560 
1 1 1   10   13   14 o   40.953   4.9370   16.959   3.3370   17.553   6.9233   16.779   3.8086   40.983   8.7087   40.924   4.6533 0.5846786E-01 9.873918 
1 1 1   10   13   15 o  182.698   1.4368  333.936   5.2496  332.644   7.4647  335.200   7.3839  182.348   2.0468  183.048   2.0169 -0.7001343 2.873598 
1 1 1   10   13   16 o  318.188   1.8172  1013.09   11.564  1003.95   16.280  1022.40   16.429  316.740   2.5700  319.637   2.5699 -2.897308 3.634462 
1 1 1   10   13   17 o  170.276   1.5227  290.590   5.1654  296.297   7.0414  283.941   7.6006  172.093   2.0458  168.458   2.2559 3.634903 3.045419 
1 1 1   10   13   18 o  394.982   2.1249  1561.71   16.785  1565.03   23.863  1558.46   23.615  395.396   3.0176  394.568   2.9925 0.8274536 4.249799 
1 1 1   10   13   19 o   80.075   1.8772   64.179   3.0024   59.876   4.2101   68.633   4.2830   77.341   2.7218   82.808   2.5861 -5.466972 3.754448 
1 1 1   10   13   20 o  383.169   2.0868  1470.08   15.991  1460.33   22.555  1479.94   22.676  381.891   2.9531  384.447   2.9491 -2.556610 4.173500 
1 1 1   10   13   21 o  128.457   1.4862  164.540   3.8023  171.275   5.6860  159.092   5.1138  130.824   2.1732  126.091   2.0278 4.732750 2.972318 
1 1 1   10   13   22 o  138.097   1.7008  190.556   4.5907  189.329   5.8884  192.458   7.3305  137.544   2.1405  138.649   2.6435 -1.104401 3.401503 
1 1 1   10   13   23 o  237.634   1.8107  565.123   8.5919  570.176   12.537  560.649   11.798  238.627   2.6269  236.640   2.4929 1.986572 3.621460 
1 1 1   10   13   24 o   19.251   4.9787   1.1884   2.9302   6.2733   4.2462  -3.4345   4.0487   24.932   7.7249   13.570   6.2830 11.36230 9.957409 
1 1 1   10   13   25 o  242.783   1.7177  589.967   8.3057  588.287   11.236  591.990   12.333  242.415   2.3175  243.151   2.5360 -0.7356873 3.435432 
1 1 1   10   13   26 o  157.814   1.6270  248.957   5.1171  244.885   6.9263  253.850   7.5930  156.402   2.2143  159.226   2.3843 -2.823441 3.253922 
1 1 1   10   13   27 o  179.876   2.0997   0.0000   0.0000  ?   ?   323.913   7.5537  ?   ?   179.876   2.0997      ?      ? 
1 1 1   10   13   28 o  129.003   1.8364  165.670   4.7038  175.057   7.1693  158.575   6.2328  132.181   2.7120  125.824   2.4768 6.356255 3.672754 
1 1 1   10   13   29 o   25.808   5.2851   6.9212   2.8818   6.7301   4.2070   7.0901   3.9557   25.568   7.6431   26.049   7.3015 -0.4813786 10.57022 
1 1 1   10   13   30 o   53.843   3.3371   28.735   3.5625   25.591   4.6799   33.066   5.4935   50.405   4.6423   57.282   4.7952 -6.876804 6.674192 
1 1 1   10   13   31 o   43.350   3.6293   18.871   3.1390   20.711   4.6087   17.278   4.2871   45.316   5.0850   41.384   5.1796 3.932335 7.258502 
1 1 1   10   13   32 o   57.430   2.8411   33.143   3.2610   34.152   4.7190   32.220   4.5115   58.263   4.0497   56.596   3.9857 1.667007 5.682110 
1 1 1   10   13   33 o   36.664   4.7764   14.148   3.3634   12.778   5.1477   15.169   4.4428   34.656   7.6326   38.672   5.7443 -4.015022 9.552699 
1 1 1   10   13   34 o  130.087   1.7141  169.908   4.4451  166.992   6.5244  172.434   6.0725  129.028   2.5283  131.146   2.3152 -2.117783 3.428168 
1 1 1   10   13   35 o   45.582   4.5948   22.944   3.7904   28.215   4.9811   15.692   5.8420   52.817   4.7155   38.347   7.8876 14.46995 9.189647 
1 1 1   10   13   36 o  111.532   1.9720  124.779   4.3895  122.266   5.9902  127.692   6.4507  110.335   2.7145  112.729   2.8612 -2.394623 3.943971 
1 1 1   10   13   37 o   95.004   2.0932   90.754   3.9420   91.657   5.9998   90.068   5.2291   95.379   3.1452   94.629   2.7629 0.7494888 4.186450 
1 1 1   10   13   38 o   31.583   6.1628   10.118   3.6067   12.981   7.2822   9.1872   4.1517   34.081   10.024   29.084   7.1729 4.997292 12.32569 
1 1 1   10   13   39 o   25.144   5.0202   6.5553   2.9908   1.7200   4.3082   11.053   4.1553   18.344   7.4631   31.944   6.7165 -13.60026 10.04036 
1 1 1   10   13   40 o   25.346   5.4040   7.1855   3.2068   9.9271   4.1343   3.0449   5.0808   29.992   7.0111   20.699   8.2254 9.292690 10.80797 
1 1 1   10   13   41 o   68.029   2.6462   46.172   3.5583   54.678   5.5696   40.305   4.6254   73.183   3.8053   62.874   3.6783 10.30867 5.292436 
1 1 1   10   13   42 o   66.023   2.8993   44.724   3.8255   42.380   5.3549   47.166   5.4669   64.229   4.1686   67.818   4.0306 -3.588882 5.798514 
1 1 1   10   13   43 o   60.372   3.1485   37.888   3.7980   39.641   5.3620   36.124   5.3803   61.832   4.3359   58.911   4.5664 2.921211 6.297048 
1 1 1   10   13   44 f   43.484   5.9911   20.473   5.2103   20.473   5.2103  ?   ?    43.484   5.9911  ?   ?       ?      ? 
1 1 1   10   13   45 o   19.996   6.0137   2.3341   4.0431   2.7549   4.9172   1.4557   7.1037   19.386   7.9444   20.606   9.0302 -1.219826 12.02733 
1 1 1   10   13   46 o   27.328   6.5171   9.9771   4.7041   13.667   5.9135   3.6189   7.7631   32.532   8.8537   22.124   9.5658 10.40849 13.03425 
1 1 1   10   13   47 o   29.765   10.636   0.0000   0.0000  ?   ?    12.883   8.0322  ?   ?    29.765   10.636      ?      ? 
1 1 1   10   13   48 o   23.109   6.6059   2.0842   5.6972   13.879   8.1386  -9.2497   7.9779   30.393   10.722   15.825   7.7198 14.56724 13.21190 
1 1 1   10   13   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   14    0 o  378.559   2.8790  1433.81   21.784  1420.25   30.339  1448.24   31.297  376.714   4.0278  380.403   4.1148 0.000000 0.000000 
1 1 1   10   14    1 o  221.693   1.4874  491.573   6.5946  488.712   9.2852  494.486   9.3676  221.042   2.1003  222.344   2.1066 -1.301956 2.974726 
1 1 1   10   14    2 o  275.614   1.6514  759.825   9.1027  765.357   12.925  754.380   12.822  276.609   2.3363  274.618   2.3346 1.990662 3.302795 
1 1 1   10   14    3 o  454.571   2.7924  2082.51   23.200  2032.70   42.305  2103.94   27.745  450.574   4.6945  458.568   3.0251 -7.994537 5.584814 
1 1 1   10   14    4 o   92.307   1.7675   84.939   3.1958   86.691   5.0841   83.794   4.1091   93.088   2.7308   91.526   2.2448 1.562294 3.535008 
1 1 1   10   14    5 o  490.819   2.9174  2391.50   24.542  2450.32   50.147  2372.98   28.142  494.626   5.0692  487.011   2.8892 7.615845 5.834775 
1 1 1   10   14    6 o  303.908   2.0757  911.843   11.268  951.301   21.706  897.287   13.183  308.314   3.5201  299.503   2.2009 8.811188 4.151472 
1 1 1   10   14    7 o  258.837   1.8654  662.460   8.2519  685.306   16.973  655.388   9.4430  261.697   3.2428  255.978   1.8445 5.718475 3.730713 
1 1 1   10   14    8 o   86.290   2.5453   71.870   3.1944   78.441   8.2392   70.708   3.4654   88.505   4.6547   84.076   2.0609 4.428299 5.090524 
1 1 1   10   14    9 o  477.911   3.9651  2273.49   32.790  2319.33   65.975  2258.46   37.787  480.840   6.8604  474.981   3.9778 5.858368 7.930181 
1 1 1   10   14   10 o  207.520   2.2704  441.120   8.4386  407.887   15.692  454.640   10.009  201.857   3.8870  213.182   2.3475 -11.32542 4.540864 
1 1 1   10   14   11 o  395.366   2.5034  1567.81   18.015  1556.69   33.230  1572.44   21.438  394.296   4.2138  396.435   2.7039 -2.139557 5.006741 
1 1 1   10   14   12 o   46.322   3.4891   21.358   2.4863   21.717   5.8739   21.280   2.7443   46.529   6.3121   46.114   2.9756 0.4150200 6.978283 
1 1 1   10   14   13 f  254.688   1.6992  648.626   8.1779  650.086   14.110  647.888   10.035  254.883   2.7680  254.493   1.9716 0.3894196 3.398371 
1 1 1   10   14   14 o  280.621   2.1141  780.676   10.083  802.435   20.874  774.054   11.515  283.083   3.6870  278.160   2.0699 4.923798 4.228254 
1 1 1   10   14   15 o   65.424   2.8629   45.419   3.3289   37.141   6.0458   49.021   3.9878   60.863   4.9667   69.985   2.8490 -9.121422 5.725853 
1 1 1   10   14   16 f  352.400   2.1418  1238.46   14.836  1218.55   19.205  1267.93   23.363  348.931   2.7520  355.869   3.2826 -6.937408 4.283557 
1 1 1   10   14   17 o   56.892   3.0712   32.388   3.4914   33.571   5.0706   31.322   4.8145   57.877   4.3805   55.906   4.3059 1.970619 6.142418 
1 1 1   10   14   18 o  135.060   1.4176  182.643   3.8250  179.172   5.5096  185.871   5.3144  133.819   2.0586  136.301   1.9495 -2.482513 2.835206 
1 1 1   10   14   19 o  132.052   1.4300  174.439   3.7680  175.124   5.5229  173.843   5.1537  132.292   2.0874  131.812   1.9549 0.4794312 2.859908 
1 1 1   10   14   20 o  103.399   1.5631  107.084   3.2240  105.697   4.7173  108.300   4.4164  102.767   2.2951  104.031   2.1227 -1.263802 3.126232 
1 1 1   10   14   21 o   89.784   1.7326   80.699   3.1072   86.124   4.4271   75.431   4.3622   92.761   2.3863   86.807   2.5126 5.953568 3.465163 
1 1 1   10   14   22 o   67.152   2.0479   46.104   2.6893   39.347   4.0620   51.376   3.5882   62.668   3.2409   71.636   2.5045 -8.968510 4.095858 
1 1 1   10   14   23 o  217.879   1.7727  475.311   7.5354  475.317   9.6486  475.303   12.065  217.911   2.2139  217.847   2.7692 0.6347656E-01 3.545401 
1 1 1   10   14   24 o   51.670   2.8399   26.370   2.8615   28.605   4.6687   25.025   3.6213   53.381   4.3730   49.959   3.6243 3.422081 5.679717 
1 1 1   10   14   25 o  205.552   1.6370  423.101   6.6514  422.294   10.212  423.695   8.7661  205.364   2.4862  205.740   2.1304 -0.3760681 3.274097 
1 1 1   10   14   26 o  135.863   2.2044  185.387   5.3784  184.179   10.145  185.859   6.3431  135.484   3.7441  136.242   2.3279 -0.7571716 4.408789 
1 1 1   10   14   27 o  103.688   1.7346  107.351   3.5801  110.924   5.3656  104.483   4.8065  105.232   2.5494  102.144   2.3528 3.087830 3.469172 
1 1 1   10   14   28 o   29.329   5.5220   9.1231   3.1719   8.3826   5.5850   9.4757   3.8537   28.638   8.8566   30.020   6.5977 -1.382008 11.04397 
1 1 1   10   14   29 o  182.513   1.5682  333.612   5.7148  333.955   8.3280  333.307   7.8564  182.593   2.2805  182.432   2.1532 0.1608276 3.136411 
1 1 1   10   14   30 o   46.733   3.5345   22.029   3.3012   21.993   4.5799   22.068   4.7625   46.701   4.9034   46.765   5.0919 -0.6399918E-01 7.069013 
1 1 1   10   14   31 o  184.520   1.7963  339.647   6.5199  332.968   8.4475  349.488   10.254  182.318   2.3167  186.722   2.7458 -4.403641 3.592566 
1 1 1   10   14   32 f   46.583   3.5354   22.228   3.2215   16.918   4.5459   27.585   4.5659   40.859   5.5630   52.306   4.3646 -11.44736 7.070790 
1 1 1   10   14   33 o   84.769   2.1152   72.008   3.5679   73.454   5.3438   70.845   4.7926   85.521   3.1243   84.018   2.8521 1.502663 4.230331 
1 1 1   10   14   34 o   79.542   2.2246   63.588   3.5261   63.476   5.2106   63.682   4.7893   79.461   3.2787   79.623   3.0075 -0.1623917 4.449153 
1 1 1   10   14   35 o   76.066   2.6926   58.392   3.9809   58.660   5.0721   57.963   6.4241   76.364   3.3210   75.768   4.2393 0.5953064 5.385239 
1 1 1   10   14   36 o   21.123   5.2724   3.0179   3.0920   7.3194   4.4909  -0.8589   4.2635   26.339   7.9015   15.906   6.9829 10.43316 10.54487 
1 1 1   10   14   37 o   37.412   4.8904   13.796   3.4708   18.851   5.9639   11.207   4.2680   42.544   7.0091   32.279   6.8218 10.26496 9.780787 
1 1 1   10   14   38 o   30.748   4.9910   10.340   3.1377   6.5035   4.5446   13.835   4.3373   24.904   8.0320   36.591   5.9267 -11.68732 9.981901 
1 1 1   10   14   39 o   59.137   2.7430   35.548   3.2409   35.603   4.6927   35.498   4.4812   59.159   3.9662   59.115   3.7902 0.4344177E-01 5.485993 
1 1 1   10   14   40 o   44.900   3.6544   21.000   3.2128   20.438   5.0423   21.384   4.1684   44.217   5.7019   45.583   4.5724 -1.366096 7.308759 
1 1 1   10   14   41 o   25.380   5.8426   7.1305   3.4606   8.5237   4.6873   5.4613   5.1308   27.422   8.0344   23.337   8.4847 4.085073 11.68514 
1 1 1   10   14   42 o   17.134   4.9972  -1.8913   3.3364   5.0295   4.7146  -8.8342   4.7222   22.464   8.1367   11.804   5.8036 10.65989 9.994369 
1 1 1   10   14   43 o   22.901   5.7383   5.6446   3.3055   4.9013   4.7620   6.3357   4.5919   21.994   8.1516   23.808   8.0786 -1.814383 11.47659 
1 1 1   10   14   44 o   18.608   5.7865   0.1390   3.9954  -0.8974   4.9729   2.0263   6.7105   16.389   7.3402   20.826   8.9473 -4.437771 11.57292 
1 1 1   10   14   45 o   25.213   6.3840   4.9442   4.1786   0.5034   5.0401   14.708   7.4736   17.384   7.6123   33.042   10.251 -15.65787 12.76799 
1 1 1   10   14   46 o   40.656   6.8788   22.198   5.5413   24.610   7.8757   19.834   7.7979   43.387   9.3434   37.926   10.098 5.461010 13.75756 
1 1 1   10   14   47 o   19.828   6.3455   0.2338   5.4557  -2.6335   7.7385   3.0673   7.6928   18.238   8.5360   21.418   9.3914 -3.179628 12.69103 
1 1 1   10   14   48 f   26.497   10.436   0.0000   0.0000  ?   ?    9.8585   8.1109  ?   ?    26.497   10.436      ?      ? 
1 1 1   10   15    0 o  410.745   3.0695  1686.82   25.194  1740.86   36.420  1637.23   34.889  417.047   4.3675  404.444   4.3144 0.000000 0.000000 
1 1 1   10   15    1 o  316.605   1.7889  1001.17   11.315  971.008   15.556  1035.06   16.488  311.551   2.4965  321.658   2.5629 -10.10760 3.577878 
1 1 1   10   15    2 o  279.399   1.6506  780.640   9.2215  792.881   13.213  769.014   12.876  281.534   2.3465  277.265   2.3220 4.268738 3.301198 
1 1 1   10   15    3 o  642.620   3.8350  4063.95   43.473  4292.78   85.654  3984.56   50.454  654.321   6.5452  630.920   3.9984 23.40137 7.669922 
1 1 1   10   15    4 o  169.418   1.5652  289.992   5.0261  277.955   8.5195  296.418   6.2248  166.686   2.5556  172.150   1.8080 -5.464645 3.130431 
1 1 1   10   15    5 o  416.760   2.6216  1743.16   20.760  1723.15   35.293  1753.74   25.671  414.868   4.2535  418.651   3.0659 -3.783081 5.243296 
1 1 1   10   15    6 o  438.984   3.5505  1924.93   25.205  1939.29   55.642  1921.22   28.272  439.799   6.3258  438.168   3.2262 1.630981 7.100992 
1 1 1   10   15    7 o  271.732   2.4734  736.019   11.056  744.201   23.871  733.785   12.475  272.626   4.3779  270.837   2.3031 1.789520 4.946783 
1 1 1   10   15    8 o  204.406   1.7887  418.520   6.8977  416.427   11.919  419.573   8.4580  204.006   2.9212  204.805   2.0649 -0.7991028 3.577342 
1 1 1   10   15    9 o  271.142   1.8948  728.850   8.7707  748.444   18.037  722.782   10.037  273.472   3.2978  268.813   1.8669 4.659027 3.789614 
1 1 1   10   15   10 o  266.772   1.8691  719.299   8.7076  697.141   17.062  727.103   10.126  263.932   3.2323  269.613   1.8778 -5.681488 3.738127 
1 1 1   10   15   11 o  348.813   2.2309  1216.47   13.400  1220.06   27.049  1215.31   15.425  349.082   3.8743  348.544   2.2128 0.5385437 4.461737 
1 1 1   10   15   12 o  290.688   1.9894  845.666   9.8867  845.470   20.154  845.728   11.346  290.612   3.4675  290.764   1.9510 -0.1519775 3.978719 
1 1 1   10   15   13 o  214.597   1.6740   0.0000   0.0000  ?   ?   460.649   7.1845  ?   ?   214.597   1.6740      ?      ? 
1 1 1   10   15   14 o  252.175   2.0058  643.031   8.6371  623.849   17.503  649.206   9.9303  249.606   3.5062  254.743   1.9491 -5.137573 4.011516 
1 1 1   10   15   15 o  237.769   1.6391  566.630   7.3406  562.838   12.721  568.523   8.9881  237.148   2.6820  238.391   1.8852 -1.242416 3.278256 
1 1 1   10   15   16 o   54.962   2.5947   29.014   2.5261   32.938   5.0257   27.687   2.9220   57.328   4.3833   52.595   2.7778 4.733093 5.189342 
1 1 1   10   15   17 o  238.029   1.5500  566.934   7.3788  560.470   10.429  573.413   10.441  236.669   2.2034  239.388   2.1807 -2.718750 3.100095 
1 1 1   10   15   18 o  124.275   1.3930  153.347   3.4370  163.949   5.2487  145.388   4.5477  128.003   2.0502  120.546   1.8863 7.457535 2.785948 
1 1 1   10   15   19 o  123.367   1.7066  153.226   4.0734  155.966   5.1701  148.742   6.6145  124.845   2.0706  121.890   2.7133 2.954704 3.413132 
1 1 1   10   15   20 o  239.837   1.5651  575.693   7.5063  573.903   10.689  577.435   10.544  239.467   2.2318  240.206   2.1947 -0.7388916 3.130124 
1 1 1   10   15   21 o  290.153   1.7340  842.849   10.061  838.119   14.338  847.437   14.120  289.348   2.4777  290.958   2.4265 -1.610260 3.467953 
1 1 1   10   15   22 o   83.853   1.7898   70.503   2.9971   66.848   4.2716   74.047   4.2063   81.705   2.6140   86.000   2.4455 -4.294746 3.579646 
1 1 1   10   15   23 o  183.523   1.5624  337.168   5.7288  337.822   7.9265  336.452   8.2892  183.713   2.1573  183.332   2.2607 0.3813477 3.124863 
1 1 1   10   15   24 o   57.253   2.3502   33.087   2.6546   31.297   4.0416   34.446   3.5204   55.869   3.6170   58.637   3.0019 -2.767925 4.700455 
1 1 1   10   15   25 o  126.168   1.6588  160.577   4.0968  153.307   6.4166  165.580   5.3230  123.721   2.5932  128.615   2.0694 -4.893242 3.317638 
1 1 1   10   15   26 o   31.330   4.8517   11.381   3.0317   5.1109   4.9269   15.202   3.8460   23.792   8.3473   38.869   4.9474 -15.07754 9.703349 
1 1 1   10   15   27 o   59.543   2.4974   36.087   2.9094   32.767   4.4904   38.490   3.8196   57.125   3.9303   61.962   3.0822 -4.837135 4.994738 
1 1 1   10   15   28 o  132.290   1.7249  175.188   4.4416  175.901   7.1633  174.742   5.6612  132.482   2.7035  132.099   2.1428 0.3831635 3.449715 
1 1 1   10   15   29 o   52.402   3.5337   28.714   3.3677   25.138   6.0006   30.358   4.0690   49.833   6.0207   54.971   3.7011 -5.138409 7.067324 
1 1 1   10   15   30 o   68.789   2.4196   47.512   3.3254   47.302   4.8076   47.705   4.6046   68.637   3.5022   68.941   3.3395 -0.3043976 4.839151 
1 1 1   10   15   31 o   26.279   5.4270   7.2124   3.0326   6.6621   4.4401   7.6935   4.1519   25.520   7.8977   27.038   7.4455 -1.517767 10.85397 
1 1 1   10   15   32 o  128.902   2.3241  165.508   5.7843  161.606   7.2465  172.360   9.6026  126.900   2.8552  130.904   3.6678 -4.004456 4.648117 
1 1 1   10   15   33 o   64.400   2.6317   41.866   3.3728   40.389   4.9730   43.124   4.5897   63.321   3.9268   65.478   3.5047 -2.157078 5.263328 
1 1 1   10   15   34 o   73.810   2.6359   54.212   3.8438   50.952   4.9993   58.926   6.0115   71.158   3.5129   76.463   3.9310 -5.305443 5.271872 
1 1 1   10   15   35 o   42.560   3.9603   18.396   3.3336   14.926   4.5771   22.316   4.8647   38.242   5.9845   46.879   5.1886 -8.636738 7.920605 
1 1 1   10   15   36 o   40.251   3.8663   16.672   3.0827   15.489   4.5836   17.650   4.1656   38.867   5.8964   41.635   5.0026 -2.767422 7.732643 
1 1 1   10   15   37 f   26.197   5.0401   7.7960   3.0660   1.7683   4.9631   11.516   3.8989   19.495   7.9839   32.898   6.1538 -13.40242 10.08029 
1 1 1   10   15   38 o   27.106   5.3364   7.8884   3.0320   9.9648   4.4726   6.1227   4.1244   30.141   7.4519   24.071   7.6405 6.069977 10.67275 
1 1 1   10   15   39 o   74.915   2.5546   56.840   3.6607   57.648   6.1652   56.400   4.5495   75.154   4.1017   74.676   3.0461 0.4784241 5.109118 
1 1 1   10   15   40 o   50.079   3.2913   26.061   3.2564   23.932   4.8699   27.783   4.3796   48.079   5.0645   52.079   4.2048 -4.000305 6.582542 
1 1 1   10   15   41 o   85.722   2.2954   74.940   3.8841   73.349   5.9569   76.117   5.1228   84.806   3.5121   86.637   2.9564 -1.831406 4.590767 
1 1 1   10   15   42 o   20.836   5.8436   1.0426   3.7766  -2.7559   4.6848   8.0933   6.3826   14.800   6.8166   26.873   9.4935 -12.07275 11.68726 
1 1 1   10   15   43 o   16.843   5.2969  -0.5600   3.5333  -0.8300   4.5871  -0.1661   5.5404   15.857   7.0771   17.830   7.8832 -1.973009 10.59385 
1 1 1   10   15   44 o   31.088   6.3155   10.256   4.1209   6.1818   5.0121   18.758   7.2399   23.502   8.4016   38.675   9.4316 -15.17271 12.63098 
1 1 1   10   15   45 o   44.930   5.6368   22.819   4.8315   16.727   6.1179   32.915   7.8760   36.633   8.5061   53.226   7.3987 -16.59285 11.27359 
1 1 1   10   15   46 o   52.136   5.6796   33.073   5.7350   28.530   7.9871   37.907   8.2399   47.454   8.7435   56.817   7.2513 -9.363419 11.35912 
1 1 1   10   15   47 o   14.496   7.1394   0.0000   0.0000  ?   ?  -11.5022   7.4285  ?   ?    14.496   7.1394      ?      ? 
1 1 1   10   15   48 o   16.385   7.8909   0.0000   0.0000  ?   ?   -5.9582   7.6430  ?   ?    16.385   7.8909      ?      ? 
1 1 1   10   16    0 o  157.816   2.1869  248.133   6.8151  257.592   10.563  241.387   8.9202  160.367   3.2964  155.266   2.8748 0.000000 0.000000 
1 1 1   10   16    1 o  341.992   2.1417  1169.58   14.642  1148.86   20.328  1191.91   21.108  338.850   2.9995  345.135   3.0579 -6.285248 4.283468 
1 1 1   10   16    2 o  144.059   1.5410  207.677   4.4370  198.930   6.2712  216.445   6.2785  141.020   2.2235  147.099   2.1341 -6.078857 3.081955 
1 1 1   10   16    3 o  322.452   2.7709  1054.36   14.866  1016.39   31.213  1065.50   16.907  318.556   4.8992  326.348   2.5903 -7.791260 5.541822 
1 1 1   10   16    4 o  184.792   1.6182  341.602   5.8243  341.583   9.3683  341.614   7.4360  184.780   2.5350  184.803   2.0119 -0.2311707E-01 3.236325 
1 1 1   10   16    5 o  363.706   2.1227  1321.96   15.288  1335.36   23.377  1311.94   20.208  365.299   3.1997  362.112   2.7903 3.186981 4.245477 
1 1 1   10   16    6 o  254.739   1.8590  651.336   8.6269  644.117   15.875  654.361   10.277  253.709   3.1286  255.769   2.0090 -2.060440 3.718058 
1 1 1   10   16    7 o  364.475   2.3543  1329.24   15.552  1329.99   28.951  1328.94   18.438  364.486   3.9715  364.463   2.5295 0.2267456E-01 4.708687 
1 1 1   10   16    8 o  350.517   2.2320  1225.75   13.466  1236.95   27.243  1222.12   15.490  351.509   3.8752  349.526   2.2159 1.983002 4.464001 
1 1 1   10   16    9 o  465.478   2.8033  2138.99   22.162  2227.07   46.065  2112.47   25.280  471.476   4.8852  459.479   2.7509 11.99667 5.606512 
1 1 1   10   16   10 o  183.580   1.6517  332.831   5.0213  344.941   10.808  329.497   5.6704  185.658   2.9107  181.502   1.5621 4.156952 3.303371 
1 1 1   10   16   11 f  317.979   2.1526  1010.96   12.341  1014.37   23.190  1009.62   14.577  318.292   3.6429  317.666   2.2944 0.6260376 4.305200 
1 1 1   10   16   12 o   59.917   2.7561   33.187   2.6503   40.721   6.1859   31.493   2.9331   63.736   4.8528   56.099   2.6143 7.636631 5.512152 
1 1 1   10   16   13 o  213.520   1.8092  449.949   6.7830  469.350   13.423  443.296   7.8603  216.533   3.0996  210.507   1.8670 6.026413 3.618487 
1 1 1   10   16   14 o  150.583   2.5201  224.657   4.8511  230.226   14.356  223.939   5.1543  151.544   4.7367  149.621   1.7225 1.922653 5.040173 
1 1 1   10   16   15 o  153.302   1.8477  229.127   4.9273  247.534   9.9731  223.183   5.6673  157.241   3.1713  149.362   1.8972 7.879074 3.695444 
1 1 1   10   16   16 o  193.359   1.7106  374.400   6.5703  372.029   9.8664  376.289   8.8073  192.800   2.5587  193.918   2.2709 -1.117874 3.421102 
1 1 1   10   16   17 o  176.227   1.8183  310.857   6.4086  310.974   9.0793  310.742   9.0469  176.259   2.5756  176.194   2.5673 0.6520081E-01 3.636566 
1 1 1   10   16   18 o   54.596   2.1355   29.711   2.3075   30.784   3.5553   28.930   3.0332   55.439   3.2065   53.753   2.8214 1.686008 4.271007 
1 1 1   10   16   19 o  128.851   1.4017  165.965   3.6045  168.550   5.2908  163.725   4.9241  129.784   2.0383  127.918   1.9247 1.866386 2.803439 
1 1 1   10   16   20 o  135.766   1.4135  184.044   3.8240  188.977   5.6891  179.979   5.1648  137.419   2.0700  134.114   1.9255 3.304993 2.827089 
1 1 1   10   16   21 o  145.483   1.8597  212.240   5.0231  212.756   6.0694  211.117   8.9491  145.800   2.0814  145.165   3.0824 0.6348877 3.719315 
1 1 1   10   16   22 o   61.427   2.3286   38.303   2.8102   34.811   4.2829   40.943   3.7239   58.922   3.6344   63.932   2.9123 -5.010303 4.657283 
1 1 1   10   16   23 o   68.130   2.1518   45.619   2.8616   50.453   4.6719   42.716   3.6201   70.953   3.2923   65.307   2.7716 5.646111 4.303580 
1 1 1   10   16   24 o   92.099   1.8887   85.601   3.4465   79.184   5.1174   90.928   4.6626   88.904   2.8781   95.293   2.4464 -6.389313 3.777333 
1 1 1   10   16   25 o   48.965   2.7055   23.906   2.6408   26.432   3.9183   21.803   3.5745   51.320   3.8176   46.609   3.8346 4.710354 5.410916 
1 1 1   10   16   26 o  165.768   1.8081  276.118   5.9697  286.667   8.1777  264.084   8.7348  169.184   2.4168  162.354   2.6900 6.829971 3.616265 
1 1 1   10   16   27 o  131.040   1.5867  171.941   4.1377  172.183   6.1679  171.744   5.5795  131.115   2.3521  130.966   2.1301 0.1486053 3.173310 
1 1 1   10   16   28 o  116.951   1.6566  136.970   3.8628  137.611   5.6984  136.426   5.2542  117.196   2.4311  116.706   2.2510 0.4901428 3.313241 
1 1 1   10   16   29 o  118.340   1.6967  140.199   3.9796  141.262   6.0579  139.392   5.2783  118.719   2.5513  117.961   2.2373 0.7579803 3.393364 
1 1 1   10   16   30 o   45.593   4.8297   20.872   3.5329   22.420   7.6239   20.448   3.9868   46.107   8.5878   45.079   4.4220 1.028580 9.659410 
1 1 1   10   16   31 o  130.944   1.6731  171.862   4.3677  172.099   6.4410  171.661   5.9427  131.015   2.4581  130.873   2.2704 0.1418610 3.346220 
1 1 1   10   16   32 f  114.831   1.9370  133.127   4.3662  127.770   6.7893  136.906   5.7016  112.809   3.0092  116.853   2.4397 -4.043434 3.873911 
1 1 1   10   16   33 o   53.427   4.0999   28.687   4.0404   28.170   4.8360   29.882   7.3529   52.803   4.5793   54.051   6.8019 -1.247997 8.199722 
1 1 1   10   16   34 o   91.497   2.1113   84.102   3.8628   84.722   5.5261   83.510   5.4017   91.823   3.0091   91.170   2.9624 0.6524200 4.222652 
1 1 1   10   16   35 o   56.335   2.8917   32.149   3.2465   31.019   4.7450   33.143   4.4515   55.373   4.2846   57.297   3.8846 -1.923389 5.783381 
1 1 1   10   16   36 o   80.781   2.1872   66.072   3.5162   61.627   5.1180   70.045   4.8391   78.158   3.2741   83.404   2.9010 -5.245750 4.374433 
1 1 1   10   16   37 f   28.465   5.1118   9.0482   3.0736   5.0018   4.5518   12.440   4.1671   22.788   8.0205   34.143   6.3399 -11.35433 10.22369 
1 1 1   10   16   38 o   19.577   5.2662   2.9290   2.9229   1.3055   4.2549   4.3796   4.0220   17.806   7.3574   21.348   7.5367 -3.542086 10.53247 
1 1 1   10   16   39 o   25.858   5.2929   7.4275   2.9009   6.7443   4.2588   8.0188   3.9621   24.835   7.7448   26.881   7.2165 -2.046267 10.58582 
1 1 1   10   16   40 f   26.904   6.1191   7.9619   3.5071   7.7656   6.7401   8.0348   4.1068   27.017   9.7344   26.790   7.4172 0.2272434 12.23818 
1 1 1   10   16   41 o   38.912   4.3007   16.694   3.1484   13.309   4.7356   19.376   4.2147   34.611   7.0855   43.213   4.8766 -8.601639 8.601495 
1 1 1   10   16   42 o   20.309   5.3803   0.9822   3.5109  -5.0211   4.6830   8.6865   5.3052   13.376   6.3770   27.242   8.6673 -13.86620 10.76051 
1 1 1   10   16   43 o   40.276   4.6017   18.123   3.5600   14.753   5.0342   21.493   5.0350   35.800   7.2839   44.752   5.6255 -8.951115 9.203337 
1 1 1   10   16   44 o   20.032   6.0795   1.9174   4.2564   1.2337   5.4018   3.0370   6.9130   18.526   7.9944   21.539   9.1614 -3.013052 12.15897 
1 1 1   10   16   45 o   27.737   6.4810   10.385   4.3296   12.114   5.3174   6.9839   7.4580   30.934   8.3854   24.541   9.8843 6.392653 12.96204 
1 1 1   10   16   46 o   25.740   9.8678   0.0000   0.0000  ?   ?    8.6562   7.1359  ?   ?    25.740   9.8678      ?      ? 
1 1 1   10   16   47 o   19.562   8.3827   0.0000   0.0000  ?   ?    2.6337   5.8645  ?   ?    19.562   8.3827      ?      ? 
1 1 1   10   16   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   17    0 o  255.989   2.2195  655.810   11.355  655.405   15.845  656.238   16.282  255.910   3.0969  256.068   3.1803 0.000000 0.000000 
1 1 1   10   17    1 o  203.316   1.4260  413.137   5.7956  424.791   8.3570  402.339   8.0443  206.075   2.0277  200.556   2.0055 5.519211 2.851918 
1 1 1   10   17    2 o  399.204   2.1162  1594.62   16.896  1597.62   23.942  1591.64   23.848  399.578   2.9959  398.830   2.9897 0.7478333 4.232443 
1 1 1   10   17    3 o  307.205   1.9086  945.656   11.571  935.321   17.826  953.182   15.211  305.739   2.9153  308.671   2.4640 -2.931763 3.817104 
1 1 1   10   17    4 o  218.502   1.5087  476.741   6.4385  481.481   10.303  473.705   8.2470  219.383   2.3482  217.620   1.8948 1.763748 3.017385 
1 1 1   10   17    5 o  232.938   1.5574  541.315   7.0532  549.064   11.440  536.564   8.9585  234.270   2.4417  231.607   1.9340 2.663086 3.114799 
1 1 1   10   17    6 o  142.084   1.7482  199.352   4.6578  209.450   8.2527  194.632   5.6423  144.679   2.8521  139.489   2.0225 5.190231 3.496398 
1 1 1   10   17    7 o  142.468   1.6188  206.311   3.8946  196.988   7.9881  209.218   4.4607  140.307   2.8467  144.630   1.5421 -4.323105 3.237517 
1 1 1   10   17    8 o  214.883   1.6885  460.426   6.1627  464.904   12.715  459.052   7.0455  215.536   2.9497  214.230   1.6444 1.305939 3.377090 
1 1 1   10   17    9 o  385.961   2.4551  1497.05   17.281  1477.36   31.719  1505.36   20.608  384.059   4.1295  387.862   2.6566 -3.803253 4.910217 
1 1 1   10   17   10 o  109.743   1.8558  122.626   3.5529  116.201   6.9318  124.915   4.1377  107.741   3.2169  111.746   1.8514 -4.005615 3.711594 
1 1 1   10   17   11 o  374.204   2.3426  1403.33   15.109  1399.11   30.410  1404.72   17.410  373.720   4.0685  374.689   2.3233 -0.9687500 4.685119 
1 1 1   10   17   12 o  188.388   1.6985  358.846   5.5004  347.840   11.037  362.483   6.3444  186.416   2.9602  190.361   1.6664 -3.945374 3.397014 
1 1 1   10   17   13 o   89.228   2.0553   81.468   2.6424   77.145   6.6556   82.277   2.8791   87.762   3.7919   90.694   1.5873 -2.932037 4.110658 
1 1 1   10   17   14 o   89.876   3.0634   83.499   2.7930   78.038   10.436   83.920   2.8987   88.158   5.9190   91.595   1.5824 -3.436470 6.126840 
1 1 1   10   17   15 f   87.115   2.0011   76.900   2.5728   74.594   6.3302   77.356   2.8159   86.292   3.6679   87.937   1.6011 -1.645195 4.002122 
1 1 1   10   17   16 f   47.434   3.0236   22.320   2.3647   22.987   5.1106   22.138   2.6674   47.845   5.3408   47.024   2.8362 0.8210564 6.047174 
1 1 1   10   17   17 o  149.516   1.5379  225.380   4.0667  220.139   7.8296  227.317   4.7590  148.291   2.6400  150.741   1.5785 -2.450684 3.075899 
1 1 1   10   17   18 o  148.020   1.5676  220.675   4.0969  216.270   7.9149  222.287   4.7882  146.977   2.6926  149.062   1.6061 -2.085876 3.135213 
1 1 1   10   17   19 o   61.992   1.8883   38.405   2.3327   34.059   3.2265   43.164   3.3765   58.322   2.7661   65.662   2.5711 -7.339909 3.776504 
1 1 1   10   17   20 o  152.613   1.4950  233.210   4.5582  230.786   6.5840  235.440   6.3167  151.848   2.1680  153.378   2.0592 -1.530304 2.990034 
1 1 1   10   17   21 o   92.995   1.5522   86.841   2.8591   84.465   4.3232   88.688   3.8117   91.853   2.3533   94.136   2.0246 -2.282333 3.104365 
1 1 1   10   17   22 o   83.466   1.7345   69.658   2.8934   72.240   4.1900   67.304   4.0005   84.942   2.4664   81.990   2.4396 2.952110 3.469086 
1 1 1   10   17   23 o  159.019   1.9194  253.523   6.0938  248.511   8.8335  258.073   8.4174  157.510   2.8041  160.528   2.6218 -3.018829 3.838856 
1 1 1   10   17   24 o  198.933   1.5041  396.164   5.9761  396.384   8.6836  395.965   8.2369  198.980   2.1820  198.886   2.0708 0.9402466E-01 3.008215 
1 1 1   10   17   25 f   96.761   1.8058   93.220   3.4747   98.861   5.2559   88.840   4.6312   99.340   2.6454   94.182   2.4587 5.157791 3.611532 
1 1 1   10   17   26 o  118.527   1.5651  140.709   3.6992  140.255   5.4398  141.099   5.0453  118.343   2.2983  118.711   2.1250 -0.3681946 3.130166 
1 1 1   10   17   27 o   32.466   4.2774   10.985   2.6935   9.4505   3.9292   12.345   3.6996   29.949   6.7250   34.983   5.2877 -5.034239 8.554896 
1 1 1   10   17   28 o   61.270   2.4631   37.719   3.0066   37.452   4.4434   37.945   4.0833   61.058   3.6386   61.482   3.3207 -0.4240036 4.926143 
1 1 1   10   17   29 o   38.127   4.3103   15.581   3.0084   12.858   4.9288   17.198   3.7979   34.924   7.2941   41.330   4.5946 -6.406132 8.620600 
1 1 1   10   17   30 o  121.006   1.6837  146.975   4.0474  144.713   6.0614  148.795   5.4372  120.149   2.5225  121.864   2.2309 -1.715263 3.367412 
1 1 1   10   17   31 o   42.493   4.2160   17.313   3.4101   21.706   6.0390   15.256   4.1318   46.164   6.5408   38.822   5.3214 7.341927 8.432037 
1 1 1   10   17   32 o   41.093   4.0081   16.895   3.2638   19.008   5.0513   15.381   4.2764   43.247   5.8401   38.939   5.4911 4.308018 8.016187 
1 1 1   10   17   33 o   71.418   2.4318   51.802   3.4381   46.653   5.0687   56.189   4.6792   68.063   3.7235   74.773   3.1289 -6.710121 4.863649 
1 1 1   10   17   34 o   33.672   7.1116   9.8741   4.1418   8.4707   4.5377   16.881   10.139   28.171   7.7953   39.173   11.897 -11.00188 14.22311 
1 1 1   10   17   35 f   64.122   2.8521   41.874   3.5838   40.155   5.5978   43.068   4.6652   62.919   4.4484   65.325   3.5707 -2.406090 5.704240 
1 1 1   10   17   36 o   60.562   2.8538   37.208   3.4548   37.204   4.8078   37.212   4.9678   60.573   3.9686   60.551   4.1022 0.2230835E-01 5.707687 
1 1 1   10   17   37 o   88.132   2.1566   77.950   3.7782   82.411   5.7248   74.508   5.0290   90.320   3.1692   85.944   2.9257 4.375702 4.313194 
1 1 1   10   17   38 o   15.495   4.6434  -1.7381   2.8846  -7.1684   4.2092   3.0705   3.9610   11.575   5.6395   19.415   7.3783 -7.839920 9.286702 
1 1 1   10   17   39 o   73.167   2.4706   54.636   3.5382   53.401   5.5739   55.469   4.5790   72.342   3.8525   73.993   3.0943 -1.650970 4.941273 
1 1 1   10   17   40 o   21.698   5.3448   4.6538   3.0183   1.8206   4.5357   6.9056   4.0437   18.499   7.6136   24.897   7.5035 -6.398571 10.68967 
1 1 1   10   17   41 o   22.246   5.8425   4.6466   3.7303  -0.7132   6.5552   7.2134   4.5364   19.153   8.5078   25.340   8.0099 -6.187067 11.68507 
1 1 1   10   17   42 o   36.117   5.1010   15.061   3.5680   17.059   4.7755   12.537   5.3682   39.760   6.0055   32.474   8.2470 7.286137 10.20195 
1 1 1   10   17   43 o   41.671   4.6412   19.394   3.7414   22.180   5.2934   16.613   5.2889   45.298   5.8429   38.044   7.2126 7.253811 9.282326 
1 1 1   10   17   44 o   26.460   7.5056   8.3539   5.8906   7.4470   10.434   8.7782   7.1366   26.382   11.239   26.539   9.9505 -0.1572323 15.01118 
1 1 1   10   17   45 o   35.625   7.2451   19.297   6.1279   9.9710   9.8570   25.173   7.8234   27.183   11.212   44.067   9.1792 -16.88305 14.49016 
1 1 1   10   17   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   17   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   18    0 o   79.809   2.4973   64.296   3.9463   66.187   5.3519   62.043   5.8422   81.137   3.3100   78.480   3.7402 0.000000 0.000000 
1 1 1   10   18    1 o  166.209   1.3661  276.379   4.5401  273.832   6.4725  278.847   6.3700  165.454   1.9560  166.964   1.9076 -1.509262 2.732172 
1 1 1   10   18    2 o  115.473   1.4123  133.303   3.2547  134.556   4.7719  132.212   4.4506  115.979   2.0572  114.967   1.9356 1.012291 2.824640 
1 1 1   10   18    3 o  287.984   1.8343  832.749   10.448  809.045   15.889  850.804   13.867  284.349   2.7940  291.620   2.3776 -7.271118 3.668675 
1 1 1   10   18    4 o   39.802   3.0535   15.979   2.3875   15.230   3.6968   16.516   3.1272   38.990   4.7407   40.615   3.8498 -1.625359 6.106991 
1 1 1   10   18    5 o  225.541   1.5165  512.195   6.7353  488.847   10.352  529.332   8.8691  221.047   2.3416  230.036   1.9278 -8.988617 3.033066 
1 1 1   10   18    6 o  290.997   2.1033  848.365   11.613  844.637   19.837  850.308   14.324  290.474   3.4146  291.521   2.4568 -1.047333 4.206566 
1 1 1   10   18    7 o   86.551   1.9688   78.397   2.7211   69.307   5.9060   80.846   3.0659   83.201   3.5493   89.902   1.7052 -6.701385 3.937629 
1 1 1   10   18    8 f  401.492   2.5443  1606.73   18.408  1631.00   34.719  1597.23   21.711  403.479   4.3024  399.505   2.7172 3.974335 5.088620 
1 1 1   10   18    9 o  300.131   2.0547  911.044   11.306  877.768   20.436  925.719   13.572  296.086   3.4511  304.177   2.2309 -8.090912 4.109363 
1 1 1   10   18   10 o  187.294   1.6428  348.907   5.0887  354.716   10.921  347.296   5.7511  188.253   2.9007  186.335   1.5432 1.918335 3.285656 
1 1 1   10   18   11 o  169.476   1.6394  293.716   4.5595  276.354   9.6980  298.642   5.1661  166.161   2.9182  172.791   1.4949 -6.630432 3.278849 
1 1 1   10   18   12 f  152.450   1.6673  232.182   3.9850  233.161   9.1610  231.953   4.4257  152.618   3.0013  152.282   1.4531 0.3364868 3.334566 
1 1 1   10   18   13 o  166.429   1.4907   0.0000   0.0000  ?   ?   277.061   4.9621  ?   ?   166.429   1.4907      ?      ? 
1 1 1   10   18   14 o  174.042   2.1213  303.151   7.3812  299.032   10.269  307.553   10.617  172.822   2.9709  175.263   3.0289 -2.440750 4.242695 
1 1 1   10   18   15 o  105.917   1.8133  115.957   2.8133  106.962   6.8969  117.753   3.0813  103.337   3.3371  108.498   1.4200 -5.161087 3.626679 
1 1 1   10   18   16 o  238.163   1.8373  570.179   7.6968  562.832   14.985  572.813   8.9706  237.057   3.1606  239.270   1.8746 -2.213058 3.674697 
1 1 1   10   18   17 o   62.138   2.2609   38.436   2.1469   39.043   5.1144   38.306   2.3653   62.401   4.0980   61.874   1.9114 0.5272675 4.521872 
1 1 1   10   18   18 o   94.346   1.9418   89.930   2.8362   87.858   6.5808   90.403   3.1431   93.634   3.5141   95.058   1.6533 -1.423836 3.883564 
1 1 1   10   18   19 o  120.342   1.6108  144.594   3.2656  145.656   6.8127  144.278   3.7210  120.596   2.8246  120.088   1.5493 0.5081482 3.221582 
1 1 1   10   18   20 o  125.312   1.5948  157.807   3.4721  155.953   6.8907  158.437   4.0197  124.786   2.7610  125.840   1.5972 -1.053909 3.189687 
1 1 1   10   18   21 o   31.685   4.2923   14.468   2.7542  -0.4439   5.1121   20.566   3.2692   18.079   7.7891   45.290   3.6091 -27.21076 8.584632 
1 1 1   10   18   22 o  248.066   1.7195  615.130   8.4159  622.205   13.051  610.094   11.011  249.260   2.6179  246.872   2.2301 2.388870 3.439053 
1 1 1   10   18   23 o  150.045   1.5527  226.172   4.5807  221.017   7.1232  229.806   5.9815  148.565   2.3973  151.524   1.9738 -2.958374 3.105304 
1 1 1   10   18   24 o  136.712   1.7540  186.652   4.6525  184.986   5.8897  189.417   7.5873  135.928   2.1665  137.495   2.7591 -1.567230 3.508024 
1 1 1   10   18   25 o   91.380   1.8651   83.383   3.3975   86.908   5.0526   80.473   4.5901   93.133   2.7126   89.628   2.5607 3.504921 3.730290 
1 1 1   10   18   26 f   74.376   2.0015   55.249   2.9443   56.791   4.5409   54.130   3.8675   75.256   3.0170   73.497   2.6311 1.759766 4.003085 
1 1 1   10   18   27 o   22.141   5.2133   4.7249   2.7048   5.1900   3.8640   4.2780   3.7875   22.887   7.4086   21.394   7.3366 1.493048 10.42655 
1 1 1   10   18   28 o  107.194   1.7117  115.429   3.6480  112.212   5.4208  118.092   4.9320  105.813   2.5615  108.576   2.2712 -2.762482 3.423409 
1 1 1   10   18   29 o   85.105   2.0266   73.650   3.4005   63.805   5.0162   82.022   4.6257   79.744   3.1452   90.465   2.5566 -10.72147 4.053205 
1 1 1   10   18   30 o   93.083   1.8873   85.928   3.4828   94.192   5.3711   79.932   4.5750   96.890   2.7718   89.276   2.5623 7.613289 3.774641 
1 1 1   10   18   31 o   16.625   4.8704  -0.1038   2.8552   2.8658   3.9497  -3.3543   4.1322   19.512   7.3816   13.737   6.3556 5.774741 9.740722 
1 1 1   10   18   32 o   97.458   2.2578   95.317   4.0615   95.839   7.3298   95.085   4.8789   97.556   3.7567   97.360   2.5056 0.1959839 4.515661 
1 1 1   10   18   33 o   66.559   2.4289   44.453   3.1936   45.407   4.9407   43.769   4.1854   67.139   3.6795   65.978   3.1718 1.160416 4.857887 
1 1 1   10   18   34 o   56.086   3.5072   32.767   3.7013   29.399   6.2334   34.601   4.6000   53.640   5.8104   58.532   3.9295 -4.892178 7.014426 
1 1 1   10   18   35 o   81.114   2.5215   66.851   4.0029   68.335   5.1882   64.669   6.2920   82.325   3.1511   79.902   3.9373 2.422989 5.042994 
1 1 1   10   18   36 o   63.511   2.5188   40.719   3.1927   42.197   4.7002   39.453   4.3504   64.563   3.6400   62.460   3.4825 2.102474 5.037603 
1 1 1   10   18   37 o   19.423   4.7718   1.5668   2.8867  -4.6288   4.1440   7.4073   4.0234   12.775   6.0488   26.071   7.3820 -13.29578 9.543673 
1 1 1   10   18   38 o   57.490   2.9622   34.155   3.3735   37.603   4.6392   30.286   4.9144   60.711   3.8207   54.269   4.5278 6.442623 5.924425 
1 1 1   10   18   39 o   69.629   2.5617   50.194   3.4900   45.075   5.3558   53.973   4.6010   66.334   4.0370   72.925   3.1546 -6.591248 5.123343 
1 1 1   10   18   40 o   27.335   5.0390   8.6117   2.9983   4.1705   4.4842   12.203   4.0322   21.209   7.9003   33.461   6.2571 -12.25239 10.07804 
1 1 1   10   18   41 o   27.045   5.6714   8.2306   3.2726   6.7192   4.2913   10.331   5.0590   24.403   7.7984   29.686   8.2366 -5.283529 11.34272 
1 1 1   10   18   42 o   24.039   5.3059   4.0119   4.1749 -10.6856   6.6382   13.630   5.3698   14.162   6.9371   33.916   8.0304 -19.75426 10.61182 
1 1 1   10   18   43 o   41.027   6.3740   23.448   5.8293   7.2981   9.0571   34.870   7.6165   26.221   10.770   55.832   6.8209 -29.61113 12.74797 
1 1 1   10   18   44 o   27.915   11.494   10.427   10.342   10.427   10.342  ?   ?    27.915   11.494  ?   ?       ?      ? 
1 1 1   10   18   45 o   21.154   9.8263  -0.7409   10.005  -0.7409   10.005  ?   ?    21.154   9.8263  ?   ?       ?      ? 
1 1 1   10   18   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   18   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   19    0 o  123.896   1.9721  154.059   4.8643  157.360   6.6519  150.265   7.1315  125.338   2.6563  122.455   2.9156 0.000000 0.000000 
1 1 1   10   19    1 o  156.588   1.3523  244.767   4.2302  229.965   5.8411  261.093   6.1345  151.620   1.9262  161.557   1.8986 -9.936798 2.704603 
1 1 1   10   19    2 o  203.413   1.4201  413.765   5.7754  419.716   8.2969  408.171   8.0442  204.830   2.0253  201.995   1.9912 2.835495 2.840187 
1 1 1   10   19    3 o  257.483   1.7194  662.201   8.6980  669.460   13.678  657.273   11.270  258.653   2.6441  256.314   2.1985 2.338715 3.438707 
1 1 1   10   19    4 o  238.643   1.5601  570.769   7.2906  564.872   11.521  574.708   9.4156  237.602   2.4244  239.685   1.9642 -2.083496 3.120219 
1 1 1   10   19    5 o  237.921   1.8160  568.112   7.8248  562.505   14.546  570.396   9.2822  237.059   3.0681  238.784   1.9436 -1.725220 3.631908 
1 1 1   10   19    6 o  240.804   1.5625  580.037   7.3257  580.704   11.799  579.618   9.3453  240.903   2.4489  240.705   1.9412 0.1973877 3.124949 
1 1 1   10   19    7 o  143.320   1.5950  206.783   3.7795  203.267   8.0467  207.779   4.2811  142.511   2.8232  144.128   1.4852 -1.617310 3.189986 
1 1 1   10   19    8 o  154.909   1.6752  241.365   4.6566  237.275   8.7738  242.969   5.4943  153.969   2.8492  155.848   1.7627 -1.879257 3.350381 
1 1 1   10   19    9 o  209.303   1.6719  440.577   5.9509  434.110   12.181  442.604   6.8203  208.255   2.9245  210.351   1.6212 -2.096512 3.343790 
1 1 1   10   19   10 o  156.787   1.5620  247.000   4.0452  244.103   8.6356  247.814   4.5786  156.171   2.7648  157.402   1.4544 -1.231735 3.124012 
1 1 1   10   19   11 o   58.793   2.5522   35.719   2.0300   33.142   5.4844   36.128   2.1852   57.491   4.7697   60.095   1.8181 -2.603512 5.104479 
1 1 1   10   19   12 o  177.364   1.9398  314.492   6.7776  317.163   10.559  312.621   8.8386  177.989   2.9663  176.740   2.5005 1.249863 3.879580 
1 1 1   10   19   13 o  202.066   2.5595  410.209   8.1382  407.225   18.561  410.920   9.0550  201.493   4.6058  202.639   2.2343 -1.146576 5.119092 
1 1 1   10   19   14 o  126.203   1.9766  159.805   4.7840  158.252   7.9732  160.678   5.9802  125.702   3.1715  126.705   2.3599 -1.003227 3.953118 
1 1 1   10   19   15 o  180.323   1.8690  325.569   6.4513  325.352   10.823  325.689   8.0346  180.248   3.0023  180.398   2.2269 -0.1504822 3.738024 
1 1 1   10   19   16 o   57.748   3.2811   33.167   3.7613   35.815   5.7550   31.191   4.9695   59.735   4.8171   55.760   4.4561 3.974457 6.562146 
1 1 1   10   19   17 o  147.822   1.9656  219.507   5.6976  215.180   8.9438  222.463   7.3916  146.572   3.0510  149.073   2.4792 -2.500473 3.931266 
1 1 1   10   19   18 o  137.221   1.8995  188.624   5.2106  185.878   7.4477  191.258   7.2924  136.239   2.7333  138.204   2.6383 -1.964539 3.798902 
1 1 1   10   19   19 f  119.347   2.0050  142.646   4.7847  143.589   6.8529  141.750   6.6835  119.730   2.8618  118.964   2.8090 0.7659531 4.010064 
1 1 1   10   19   20 o  128.053   1.9497  162.539   4.3229  167.607   8.7133  160.884   4.9789  129.316   3.3690  126.791   1.9634 2.524734 3.899382 
1 1 1   10   19   21 o  137.908   1.3866  189.055   3.6539  194.650   6.1989  186.076   4.5233  139.445   2.2227  136.370   1.6585 3.074554 2.773251 
1 1 1   10   19   22 o  150.727   1.6799  226.961   4.7093  228.918   8.3917  226.061   5.6898  151.164   2.7757  150.290   1.8929 0.8738556 3.359704 
1 1 1   10   19   23 o  133.923   1.4158  179.743   3.7860  175.262   5.4707  183.862   5.2450  132.315   2.0673  135.531   1.9350 -3.216614 2.831578 
1 1 1   10   19   24 o  193.475   1.5720  374.688   6.0085  375.634   9.2541  373.998   7.9003  193.666   2.3892  193.283   2.0437 0.3830109 3.144029 
1 1 1   10   19   25 o   57.314   2.3522   32.683   2.6725   34.934   4.1117   31.037   3.5166   59.000   3.4845   55.629   3.1608 3.370670 4.704496 
1 1 1   10   19   26 o  185.176   1.7405  344.637   6.3158  349.000   8.1818  338.204   9.9352  186.669   2.1915  183.683   2.7044 2.985260 3.480907 
1 1 1   10   19   27 o   86.316   1.8651   74.680   3.1907   74.719   4.8488   74.649   4.2373   86.322   2.8086   86.309   2.4547 0.1269531E-01 3.730102 
1 1 1   10   19   28 o  164.207   1.5870  269.640   5.1477  272.816   7.9480  267.345   6.7561  165.018   2.4082  163.395   2.0674 1.623199 3.173928 
1 1 1   10   19   29 o   94.471   1.8153   89.327   3.4137   91.223   5.1050   87.794   4.5911   95.364   2.6766   93.578   2.4531 1.786781 3.630668 
1 1 1   10   19   30 o   28.701   5.0389   8.8683   2.9080   6.9070   4.2870   10.540   3.9577   25.783   7.7171   31.619   6.4815 -5.836107 10.07785 
1 1 1   10   19   31 o  110.755   1.8612  122.348   4.0295  126.490   6.4671  119.719   5.1518  112.241   2.8809  109.268   2.3574 2.972549 3.722498 
1 1 1   10   19   32 o   21.360   5.5031   3.0626   3.1078   6.6269   5.0015   0.8209   3.9665   25.687   8.4313   17.032   7.0745 8.654995 11.00615 
1 1 1   10   19   33 o   81.586   3.1028   67.831   4.3586   66.306   8.7244   68.338   5.0315   80.732   5.4033   82.439   3.0517 -1.707588 6.205526 
1 1 1   10   19   34 o   48.109   3.2530   23.535   3.1247   23.069   4.5242   23.961   4.3208   47.627   4.7496   48.590   4.4462 -0.9628525 6.505926 
1 1 1   10   19   35 o   59.137   2.6321   35.521   3.1016   33.552   4.4997   37.304   4.2812   57.532   3.9106   60.741   3.5242 -3.208321 5.264259 
1 1 1   10   19   36 f  120.827   2.2286  147.575   5.3736  146.085   7.8420  148.894   7.3781  120.208   3.2618  121.446   3.0376 -1.237823 4.457212 
1 1 1   10   19   37 o   14.522   4.6006  -1.5183   2.7937  -3.1155   4.1922  -0.2423   3.7470   13.805   6.3925   15.238   6.6180 -1.433331 9.201181 
1 1 1   10   19   38 o   66.818   2.4064   45.889   3.1764   40.161   4.6621   50.852   4.3395   62.780   3.7130   70.856   3.0622 -8.075066 4.812832 
1 1 1   10   19   39 o   59.711   2.8184   36.840   3.3241   34.644   5.0201   38.555   4.4359   57.979   4.3292   61.443   3.6098 -3.463333 5.636750 
1 1 1   10   19   40 o   57.339   3.2636   34.097   3.7259   34.197   5.0443   33.977   5.5273   57.531   4.3839   57.147   4.8360 0.3841553 6.527295 
1 1 1   10   19   41 o   39.860   4.4018   17.140   3.4955   16.281   4.7010   18.202   5.2274   38.833   6.0529   40.886   6.3925 -2.053360 8.803527 
1 1 1   10   19   42 o   19.629   5.9966   1.1177   4.4356  -6.3707   8.4275   3.9870   5.2167   18.137   8.6058   21.122   8.3531 -2.984102 11.99313 
1 1 1   10   19   43 o   25.735   7.4296   7.2746   5.7655   7.5178   10.468   7.1686   6.9076   26.524   11.277   24.946   9.6754 1.578133 14.85915 
1 1 1   10   19   44 o   31.265   11.621   15.042   9.6920   15.042   9.6920  ?   ?    31.265   11.621  ?   ?       ?      ? 
1 1 1   10   19   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   19   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   20    0 o   81.778   2.4122   66.979   3.9219   62.625   5.3412   72.072   5.7773   78.894   3.3987   84.662   3.4241 0.000000 0.000000 
1 1 1   10   20    1 o   57.135   2.1216   32.581   2.4198   35.537   3.5200   29.934   3.3318   59.585   2.9538   54.685   3.0464 4.900604 4.243278 
1 1 1   10   20    2 o   67.869   1.8638   46.271   2.5189   41.744   3.5894   50.664   3.5359   64.583   2.7789   71.156   2.4846 -6.572762 3.727679 
1 1 1   10   20    3 o  188.773   1.5279  356.783   5.6598  355.230   8.9003  357.837   7.3337  188.419   2.3618  189.128   1.9388 -0.7086945 3.055700 
1 1 1   10   20    4 o  148.203   1.3411  219.767   3.9705  218.861   5.7492  220.593   5.4901  147.909   1.9435  148.496   1.8486 -0.5870361 2.682226 
1 1 1   10   20    5 o  204.316   1.7908  415.458   6.8968  424.555   12.017  410.989   8.4220  205.952   2.9173  202.681   2.0777 3.270554 3.581533 
1 1 1   10   20    6 o   67.788   1.7953   46.771   2.3895   37.681   3.4540   55.114   3.3090   61.358   2.8147   74.219   2.2292 -12.86069 3.590521 
1 1 1   10   20    7 o  183.174   1.6823  337.297   5.5649  332.103   10.380  339.393   6.5923  182.154   2.8493  184.193   1.7895 -2.038712 3.364614 
1 1 1   10   20    8 o   60.045   2.5184   36.939   2.2004   34.898   5.4717   37.333   2.4033   59.002   4.6369   61.087   1.9671 -2.084904 5.036861 
1 1 1   10   20    9 o  100.676   1.8240  105.555   2.7664   95.239   6.5107  107.828   3.0560   97.526   3.3379  103.827   1.4717 -6.300835 3.647948 
1 1 1   10   20   10 o  107.604   2.1025  115.147   4.4731  120.869   6.9366  111.073   5.8526  109.870   3.1567  105.339   2.7780 4.531525 4.204997 
1 1 1   10   20   11 o  152.323   1.8186  229.619   5.2330  240.151   9.1271  224.461   6.3870  154.874   2.9466  149.773   2.1322 5.101166 3.637164 
1 1 1   10   20   12 o  103.340   2.1588  109.353   4.2629   98.248   6.9677  115.996   5.3893   99.029   3.5180  107.651   2.5031 -8.622253 4.317636 
1 1 1   10   20   13 o  187.190   2.5734  348.863   7.4310  354.682   17.492  347.581   8.2085  188.015   4.6517  186.365   2.2023 1.649399 5.146716 
1 1 1   10   20   14 o  219.542   1.9386  480.021   8.1105  490.885   13.818  474.311   10.018  221.389   3.1207  217.696   2.3008 3.693222 3.877225 
1 1 1   10   20   15 o  214.323   2.2596  459.042   9.6410  449.526   12.964  470.818   14.422  211.858   3.0595  216.787   3.3262 -4.929123 4.519290 
1 1 1   10   20   16 o  260.808   2.0697  674.362   10.221  702.477   17.724  660.354   12.511  264.779   3.3470  256.838   2.4356 7.940887 4.139389 
1 1 1   10   20   17 o  166.646   1.8867  277.834   6.0306  279.020   10.084  277.174   7.5246  166.890   3.0210  166.402   2.2610 0.4879150 3.773406 
1 1 1   10   20   18 o   51.370   3.6948   28.431   3.5272   19.754   5.5550   34.293   4.5656   44.270   6.2740   58.470   3.9042 -14.20019 7.389604 
1 1 1   10   20   19 o  120.351   2.3691  144.134   5.6809  157.715   8.4950  133.146   7.6407  125.440   3.3861  115.262   3.3145 10.17859 4.738300 
1 1 1   10   20   20 o  119.251   2.1966  141.909   5.1974  138.051   6.8862  147.015   7.9228  117.389   2.9331  121.113   3.2708 -3.724350 4.393298 
1 1 1   10   20   21 o  150.917   1.9435  228.057   5.8601  230.420   8.5001  225.918   8.0899  151.657   2.8024  150.178   2.6934 1.478348 3.886923 
1 1 1   10   20   22 o  121.039   1.7882  144.888   4.2021  139.380   5.2911  154.294   6.9150  117.985   2.2423  124.093   2.7862 -6.108955 3.576435 
1 1 1   10   20   23 o   30.332   3.7937   9.5306   2.1928   8.9637   3.4457   9.9165   2.8427   29.258   6.0898   31.406   4.5258 -2.147646 7.587346 
1 1 1   10   20   24 o   54.996   3.2536   29.966   3.0476   31.325   6.3094   29.552   3.4806   55.710   5.6627   54.281   3.2061 1.429184 6.507292 
1 1 1   10   20   25 o   97.058   1.6176   94.824   3.1129   90.452   4.6589   98.351   4.1840   95.014   2.4517   99.101   2.1110 -4.086494 3.235280 
1 1 1   10   20   26 o   27.537   4.4139   7.4607   2.4784   11.645   3.8262   4.4357   3.2531   33.938   5.6371   21.137   6.7934 12.80102 8.827703 
1 1 1   10   20   27 o   53.391   3.2515   27.935   3.3471   26.012   4.1490   31.520   5.6643   50.867   4.0783   55.915   5.0651 -5.047657 6.502937 
1 1 1   10   20   28 o   75.171   2.0560   57.042   3.0436   54.608   4.6801   58.825   4.0067   73.748   3.1730   76.593   2.6156 -2.844208 4.112058 
1 1 1   10   20   29 o  195.650   1.6393  383.615   6.4092  382.139   8.8763  385.224   9.2641  195.266   2.2729  196.035   2.3629 -0.7689972 3.278595 
1 1 1   10   20   30 o   45.677   3.2978   21.005   2.9959   24.287   4.3710   18.097   4.1144   49.050   4.4556   42.303   4.8630 6.746933 6.595563 
1 1 1   10   20   31 o  155.545   1.7002  242.827   5.1825  241.768   8.1835  243.536   6.6964  155.216   2.6362  155.874   2.1480 -0.6582642 3.400474 
1 1 1   10   20   32 o   82.671   2.1889   69.782   3.4487   65.048   5.7301   72.470   4.3184   80.366   3.5650   84.975   2.5410 -4.609215 4.377898 
1 1 1   10   20   33 o   53.838   2.8298   29.306   3.0190   29.274   4.5878   29.331   4.0095   53.772   4.2660   53.904   3.7191 -0.1323891 5.659570 
1 1 1   10   20   34 o   19.164   5.7639   1.1672   3.4940  -3.0967   7.5485   2.3299   3.9417   19.734   8.9312   18.593   7.2887 1.141439 11.52785 
1 1 1   10   20   35 o   72.533   2.2640   52.965   3.2676   54.691   4.9055   51.588   4.3811   73.563   3.3343   71.504   3.0635 2.058517 4.527964 
1 1 1   10   20   36 o   47.009   3.3880   23.131   3.0858   20.385   4.8321   25.022   4.0100   44.437   5.4370   49.580   4.0439 -5.143402 6.776019 
1 1 1   10   20   37 o   81.068   2.4454   67.497   3.8799   70.538   5.0654   63.181   6.0352   83.452   3.0349   78.683   3.8352 4.768883 4.890709 
1 1 1   10   20   38 o   22.785   5.0969   5.5102   2.9371   0.9259   4.6449   8.5643   3.7913   17.813   7.5402   27.757   6.8600 -9.943996 10.19380 
1 1 1   10   20   39 o   45.802   3.5954   21.510   3.2415   27.519   4.8842   16.779   4.3335   51.556   4.7368   40.049   5.4102 11.50631 7.190828 
1 1 1   10   20   40 o   48.516   3.7189   25.082   3.4941   17.939   4.8641   32.698   5.0224   40.951   5.9389   56.081   4.4778 -15.13014 7.437838 
1 1 1   10   20   41 o   27.939   7.2883   8.8968   4.7542   9.7282   10.504   8.6826   5.3315   28.916   11.696   26.963   8.6999 1.952814 14.57663 
1 1 1   10   20   42 o   21.763   6.5332   3.4941   4.4411  -1.1720   10.373   4.5414   4.9143   22.170   10.183   21.355   8.1883 0.8141327 13.06649 
1 1 1   10   20   43 o   24.140   10.031   6.0699   7.9799   6.0699   7.9799  ?   ?    24.140   10.031  ?   ?       ?      ? 
1 1 1   10   20   44 o   27.977   11.324   11.212   9.8562   11.212   9.8562  ?   ?    27.977   11.324  ?   ?       ?      ? 
1 1 1   10   20   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   20   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   21    0 o  102.463   2.0601  104.970   4.1983  101.828   5.6608  108.812   6.2588  100.770   2.8136  104.157   3.0101 0.000000 0.000000 
1 1 1   10   21    1 o   84.704   1.6131   71.709   2.7310   69.399   3.7842   74.221   3.9454   83.282   2.2720   86.126   2.2904 -2.844444 3.226126 
1 1 1   10   21    2 o  154.676   1.3395  239.378   4.1431  233.781   5.8597  244.973   5.8586  152.867   1.9166  156.486   1.8719 -3.618118 2.679085 
1 1 1   10   21    3 o  128.932   1.4928  165.524   3.7570  169.911   6.0449  162.763   4.7958  130.311   2.3194  127.553   1.8799 2.757507 2.985615 
1 1 1   10   21    4 o  113.454   1.5779  128.628   3.4477  129.392   5.7138  128.190   4.3234  113.710   2.5125  113.198   1.9097 0.5125275 3.155828 
1 1 1   10   21    5 o  197.227   1.7628  388.529   6.5993  391.591   11.298  386.943   8.1304  197.793   2.8560  196.660   2.0671 1.133133 3.525606 
1 1 1   10   21    6 o   71.219   1.7974   50.653   2.5064   51.284   3.9844   50.241   3.2243   71.579   2.7832   70.859   2.2752 0.7207642 3.594796 
1 1 1   10   21    7 o  281.274   1.7021  788.797   9.3336  804.697   15.049  778.859   11.898  283.547   2.6537  279.001   2.1323 4.545746 3.404288 
1 1 1   10   21    8 o  213.198   1.7527  457.115   6.7696  449.684   12.557  460.159   8.0376  211.934   2.9625  214.463   1.8739 -2.529495 3.505433 
1 1 1   10   21    9 o  227.932   1.7490  530.670   7.1131  496.149   13.348  544.361   8.4062  222.601   2.9982  233.262   1.8019 -10.66005 3.497984 
1 1 1   10   21   10 o  152.179   1.8399  232.509   5.4244  229.025   8.8132  234.634   6.8824  151.239   2.9137  153.120   2.2474 -1.880264 3.679702 
1 1 1   10   21   11 o   80.585   2.5178   67.342   3.8491   57.142   6.2739   73.498   4.8741   75.492   4.1554   85.678   2.8445 -10.18577 5.035689 
1 1 1   10   21   12 o  138.331   1.9647  191.682   5.1947  191.262   8.7394  191.912   6.4597  138.189   3.1621  138.473   2.3325 -0.2840576 3.929302 
1 1 1   10   21   13 o   87.979   3.3463   76.722   4.8418   79.377   10.510   76.007   5.4551   88.844   5.9150   87.114   3.1310 1.730804 6.692559 
1 1 1   10   21   14 o   83.469   2.5761   71.036   4.2262   60.016   6.2395   80.377   5.7447   77.363   4.0326   89.575   3.2066 -12.21165 5.152105 
1 1 1   10   21   15 o   62.147   3.3737   38.665   4.1673   39.839   6.2926   37.747   5.5617   62.972   4.9963   61.321   4.5349 1.650837 6.747483 
1 1 1   10   21   16 o  181.764   1.9148  328.669   6.6243  337.968   11.330  323.839   8.1656  183.665   3.0843  179.863   2.2699 3.802429 3.829543 
1 1 1   10   21   17 o   96.265   2.7612   96.280   4.5412   86.521   9.0057   99.608   5.2587   92.796   4.8524   99.734   2.6364 -6.937469 5.522339 
1 1 1   10   21   18 o   85.331   3.1032   76.098   4.7292   66.267   8.6806   80.247   5.6397   81.171   5.3471   89.491   3.1510 -8.320404 6.206457 
1 1 1   10   21   19 o  155.059   2.0343  238.193   6.1592  252.868   9.9726  229.143   7.8313  158.852   3.1390  151.267   2.5886 7.584961 4.068642 
1 1 1   10   21   20 o  125.547   2.0016  157.915   5.0255  160.804   7.1274  155.059   7.0870  126.690   2.8129  124.404   2.8484 2.286957 4.003224 
1 1 1   10   21   21 o   69.476   2.9127   48.441   4.0433   49.233   5.8684   47.726   5.5788   70.011   4.1911   68.941   4.0460 1.069550 5.825444 
1 1 1   10   21   22 o  119.151   2.4714  144.081   5.6985  135.584   9.1664  149.434   7.2752  116.203   3.9441  122.100   2.9792 -5.897598 4.942854 
1 1 1   10   21   23 o   69.256   3.0944   47.616   4.2359   52.117   6.6188   44.494   5.5127   71.973   4.5981   66.539   4.1424 5.433968 6.188856 
1 1 1   10   21   24 o   92.201   2.7814   85.755   5.0395   87.245   6.5756   83.633   7.8451   93.220   3.5269   91.182   4.3019 2.038254 5.562863 
1 1 1   10   21   25 o   95.105   1.6245   90.750   3.0761   89.123   4.5489   92.121   4.1755   94.309   2.4117   95.901   2.1770 -1.591103 3.248928 
1 1 1   10   21   26 o  163.214   1.7308  264.725   5.3065  273.223   9.3298  260.662   6.4518  165.082   2.8258  161.346   1.9993 3.735977 3.461586 
1 1 1   10   21   27 o   74.452   1.9612   55.683   2.9008   54.763   4.3424   56.424   3.8981   73.882   2.9387   75.021   2.5980 -1.138214 3.922473 
1 1 1   10   21   28 o  143.857   1.5879  207.356   4.5679  209.733   6.5340  205.084   6.3884  144.661   2.2584  143.052   2.2329 1.608627 3.175863 
1 1 1   10   21   29 o   21.514   5.3628   3.6736   3.2828   7.0559   4.0960  -2.4014   5.4895   25.928   7.4830   17.100   7.6841 8.827303 10.72569 
1 1 1   10   21   30 o   55.267   2.6883   30.830   2.9578   30.031   4.3661   31.508   4.0211   54.583   3.9995   55.952   3.5934 -1.368938 5.376668 
1 1 1   10   21   31 o   94.609   2.1644   89.525   3.8901   91.363   6.6657   88.575   4.7906   95.269   3.4983   93.949   2.5495 1.320000 4.328810 
1 1 1   10   21   32 o   44.842   3.3411   20.165   2.9676   24.555   4.4377   16.615   3.9914   49.236   4.5066   40.449   4.9338 8.786839 6.682246 
1 1 1   10   21   33 o   76.827   2.1986   59.443   3.3764   62.290   4.8426   56.749   4.7101   78.622   3.0797   75.033   3.1387 3.589638 4.397259 
1 1 1   10   21   34 o  119.063   1.7232  142.144   4.0788  145.919   6.1472  139.175   5.4518  120.440   2.5520  117.685   2.3163 2.754875 3.446384 
1 1 1   10   21   35 o   39.441   4.2034   15.420   3.1580   18.528   5.5470   13.929   3.8414   42.088   6.5898   36.795   5.2200 5.293343 8.406796 
1 1 1   10   21   36 o   44.190   3.5278   19.712   3.0821   23.385   4.8173   17.166   4.0103   47.578   5.0625   40.801   4.9144 6.776825 7.055550 
1 1 1   10   21   37 o   48.302   3.1261   24.006   3.0010   23.546   4.4751   24.383   4.0456   47.803   4.6807   48.801   4.1449 -0.9976311 6.252176 
1 1 1   10   21   38 o   24.800   6.1721   6.2872   3.6793   5.5510   4.5674   7.6481   6.2095   23.067   8.0424   26.532   9.3648 -3.465286 12.34422 
1 1 1   10   21   39 o   66.111   3.4274   44.221   4.0765   48.618   7.8142   42.577   4.7782   67.753   5.7667   64.469   3.7057 3.283981 6.854715 
1 1 1   10   21   40 o   25.411   5.9692   7.9071   4.3287  -9.3487   10.182   11.714   4.7824   19.126   9.1856   31.697   7.6255 -12.57114 11.93830 
1 1 1   10   21   41 o   21.960   7.0341  -3.0735   6.6551   6.6695   10.646  -9.3225   8.5263   26.801   11.383   17.119   8.2664 9.681967 14.06827 
1 1 1   10   21   42 o   19.927   6.6015  -6.3971   6.7787   3.1068   10.106 -14.1699   9.1395   23.747   10.554   16.107   7.9326 7.640249 13.20305 
1 1 1   10   21   43 o   23.672   10.460   4.4491   9.7325   4.4491   9.7325  ?   ?    23.672   10.460  ?   ?       ?      ? 
1 1 1   10   21   44 o   24.590   10.609   6.5256   9.5107   6.5256   9.5107  ?   ?    24.590   10.609  ?   ?       ?      ? 
1 1 1   10   21   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   22    0 o  340.734   2.6561  1162.38   18.095  1173.10   25.689  1151.82   25.492  342.294   3.7535  339.174   3.7590 0.000000 0.000000 
1 1 1   10   22    1 o  109.833   1.4209  120.674   3.1209  122.342   4.4472  119.055   4.3808  110.581   2.0109  109.085   2.0080 1.495651 2.841739 
1 1 1   10   22    2 o  355.930   1.9420  1267.98   13.824  1257.83   19.442  1278.35   19.660  354.491   2.7423  357.370   2.7506 -2.879364 3.884060 
1 1 1   10   22    3 o  229.607   1.6348  529.635   7.4116  513.955   11.337  541.339   9.7945  226.614   2.5014  232.600   2.1054 -5.985992 3.269546 
1 1 1   10   22    4 o  298.314   1.7175  889.855   10.241  868.580   14.200  912.916   14.785  294.603   2.4101  302.025   2.4476 -7.421722 3.434955 
1 1 1   10   22    5 o  150.335   1.7282  229.873   4.9614  213.345   8.2013  239.413   6.2308  145.984   2.8090  154.687   2.0140 -8.702713 3.456380 
1 1 1   10   22    6 o  276.348   1.8031  764.760   9.9579  753.819   14.306  775.042   13.869  274.424   2.6066  278.272   2.4920 -3.847961 3.606160 
1 1 1   10   22    7 o   77.012   1.5978   58.668   2.3168   61.369   4.0679   57.372   2.8187   78.299   2.5977   75.725   1.8611 2.574570 3.195593 
1 1 1   10   22    8 o   64.789   2.3029   39.962   2.2091   45.201   5.6194   39.005   2.4025   67.142   4.1847   62.436   1.9240 4.705688 4.605829 
1 1 1   10   22    9 o  257.038   1.8579  658.994   8.0279  665.836   16.811  656.972   9.1371  257.825   3.2602  256.251   1.7828 1.573425 3.715799 
1 1 1   10   22   10 o  203.110   1.8699  414.012   7.2943  409.318   12.113  416.684   9.1369  202.173   2.9956  204.048   2.2389 -1.874619 3.739838 
1 1 1   10   22   11 o  320.497   2.4115  1027.16   15.159  1038.98   23.968  1019.27   19.569  321.975   3.7221  319.020   3.0671 2.955597 4.822972 
1 1 1   10   22   12 o  251.145   2.7351   0.0000   0.0000  ?   ?   631.528   13.738  ?   ?   251.145   2.7351      ?      ? 
1 1 1   10   22   13 o  114.454   2.0665  131.811   4.4833  129.272   7.6434  133.143   5.5356  113.581   3.3647  115.327   2.3999 -1.745987 4.132927 
1 1 1   10   22   14 o   82.836   2.4973   69.177   3.9445   67.470   6.6315   70.112   4.9069   82.010   4.0431   83.663   2.9325 -1.652954 4.994633 
1 1 1   10   22   15 f  151.328   1.9632  224.453   5.5220  242.548   10.011  216.540   6.6202  155.577   3.2173  147.078   2.2506 8.499252 3.926360 
1 1 1   10   22   16 o   96.787   2.9343   99.229   4.5625   85.249   9.7383  103.161   5.1643   92.072   5.2885  101.502   2.5439 -9.430573 5.868515 
1 1 1   10   22   17 o  142.283   2.0583  203.158   5.7322  201.009   9.0695  204.587   7.3970  141.630   3.2018  142.937   2.5875 -1.306442 4.116655 
1 1 1   10   22   18 o  103.755   2.3141  109.233   4.6704  101.819   7.3920  114.159   6.0254  100.757   3.6682  106.752   2.8221 -5.995148 4.628192 
1 1 1   10   22   19 o  122.057   2.1439  152.686   4.9762  137.805   8.2304  161.261   6.2475  117.217   3.5107  126.896   2.4616 -9.679573 4.287766 
1 1 1   10   22   20 o  194.188   1.9403  377.553   7.2223  378.725   12.090  376.903   9.0060  194.369   3.1100  194.007   2.3210 0.3625183 3.880631 
1 1 1   10   22   21 o   48.493   3.9568   23.782   3.8250   21.920   5.4651   25.569   5.3552   46.607   5.8629   50.378   5.3151 -3.770634 7.913518 
1 1 1   10   22   22 o  115.770   2.3154  134.641   5.2917  133.186   8.1436  135.704   6.9617  115.198   3.5346  116.342   2.9919 -1.143646 4.630877 
1 1 1   10   22   23 o   98.833   2.3416   97.844   4.6225  101.399   6.7494   94.703   6.3440  100.516   3.3574   97.150   3.2650 3.365738 4.683195 
1 1 1   10   22   24 o   33.605   5.5449   11.517   3.6255   15.083   5.7621   9.1792   4.6647   37.750   7.8883   29.460   7.7948 8.290190 11.08986 
1 1 1   10   22   25 o  120.394   2.1306  145.363   5.1300  146.616   7.2981  144.141   7.2126  120.906   3.0181  119.882   3.0082 1.023705 4.261231 
1 1 1   10   22   26 o   46.876   4.3232   22.202   4.0438   23.233   5.9669   21.327   5.4993   47.866   6.2329   45.885   5.9925 1.981457 8.646349 
1 1 1   10   22   27 f  106.615   2.0117  112.706   3.9913  117.783   7.1638  110.421   4.8064  108.269   3.3084  104.961   2.2896 3.307419 4.023382 
1 1 1   10   22   28 o   71.962   2.0586   51.610   2.9521   57.212   4.3954   47.006   3.9845   75.494   2.9111   68.430   2.9114 7.063766 4.117123 
1 1 1   10   22   29 o   84.511   1.9401   71.752   3.2600   71.069   4.8690   72.307   4.3889   84.128   2.8938   84.893   2.5850 -0.7650681 3.880234 
1 1 1   10   22   30 o   23.506   6.2657   4.1165   3.9072   3.1204   4.9072   5.8418   6.4581   21.106   8.1614   25.906   9.5093 -4.799927 12.53135 
1 1 1   10   22   31 o   58.176   2.5858   34.059   2.9997   34.858   4.4372   33.387   4.0710   58.788   3.7739   57.564   3.5360 1.224304 5.171633 
1 1 1   10   22   32 o   51.509   3.1453   26.906   3.2137   26.744   4.2752   27.117   4.8729   51.379   4.1605   51.640   4.7182 -0.2613831 6.290508 
1 1 1   10   22   33 o   29.064   4.3964   9.1605   2.8861   1.1923   4.1210   16.831   4.0433   17.548   7.2451   40.579   4.9820 -23.03105 8.792703 
1 1 1   10   22   34 o   25.961   5.0740   7.1441   2.7374   9.0975   4.1348   5.6199   3.6525   28.862   7.1830   23.061   7.1684 5.801105 10.14796 
1 1 1   10   22   35 o   14.911   4.4497  -2.5666   2.6527   3.3191   3.9201  -7.5385   3.6029   19.719   7.3785   10.103   4.9757 9.616109 8.899442 
1 1 1   10   22   36 o   59.345   3.1299   34.630   3.3804   39.973   6.4364   32.595   3.9724   62.079   5.1840   56.611   3.5085 5.467571 6.259706 
1 1 1   10   22   37 o   65.483   2.7406   44.045   3.5415   43.111   5.4350   44.734   4.6687   64.744   4.1974   66.222   3.5250 -1.478485 5.481196 
1 1 1   10   22   38 o   26.088   6.2948   7.2640   3.6808   7.7093   6.9694   7.0918   4.3347   26.952   9.8800   25.224   7.8029 1.728159 12.58965 
1 1 1   10   22   39 o   34.530   8.3410   15.644   6.7915   16.134   11.211   15.361   8.5359   34.568   12.545   34.491   10.996 0.7723618E-01 16.68195 
1 1 1   10   22   40 o   30.037   7.7885   10.317   6.9776   0.3061   10.336   18.699   9.4579   23.119   10.458   36.955   11.545 -13.83599 15.57706 
1 1 1   10   22   41 o   20.475   6.7280  -2.8915   6.5184  -1.2479   10.227  -4.0161   8.4594   21.953   10.095   18.997   8.8973 2.956089 13.45598 
1 1 1   10   22   42 o   31.884   7.9249   14.892   6.6689   8.9151   9.7217   20.204   9.1653   26.741   11.089   37.026   11.324 -10.28490 15.84988 
1 1 1   10   22   43 o   15.689   7.7953 -15.9820   9.4472 -15.9820   9.4472  ?   ?    15.689   7.7953  ?   ?       ?      ? 
1 1 1   10   22   44 o   39.217   12.125   25.005   10.469   25.005   10.469  ?   ?    39.217   12.125  ?   ?       ?      ? 
1 1 1   10   22   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   23    0 o  228.622   2.7941  527.833   11.490  533.232   13.598  514.357   21.483  230.787   2.9470  226.456   4.7480 0.000000 0.000000 
1 1 1   10   23    1 o   51.144   2.3462   26.320   2.3830   29.913   3.3712   22.733   3.3691   54.654   3.0842   47.634   3.5364 7.019527 4.692339 
1 1 1   10   23    2 o  174.000   1.3570  302.916   4.7223  304.689   6.7068  301.173   6.6502  174.505   1.9217  173.495   1.9165 1.009491 2.714018 
1 1 1   10   23    3 o  185.569   1.5181  344.875   5.5411  343.067   8.6470  346.135   7.2179  185.144   2.3352  185.994   1.9404 -0.8497772 3.036144 
1 1 1   10   23    4 o  203.811   1.4214  415.552   5.7931  421.657   8.2746  409.683   8.1130  205.279   2.0155  202.344   2.0048 2.935028 2.842732 
1 1 1   10   23    5 o  216.142   2.0358  468.125   8.7915  458.666   12.647  476.969   12.229  214.020   2.9547  218.264   2.8015 -4.243454 4.071695 
1 1 1   10   23    6 o   46.849   2.3044   20.980   2.0921   26.121   3.5339   18.206   2.5959   51.061   3.4605   42.638   3.0441 8.422810 4.608890 
1 1 1   10   23    7 o  165.091   1.3741  273.342   4.4587  269.251   6.9578  276.194   5.8079  164.031   2.1209  166.151   1.7478 -2.120224 2.748268 
1 1 1   10   23    8 o  114.064   1.7336  132.072   2.9820  127.436   7.1326  133.054   3.2827  112.798   3.1617  115.330   1.4232 -2.532784 3.467228 
1 1 1   10   23    9 o  160.064   1.9384  256.678   6.1354  255.438   9.3972  257.599   8.1001  159.712   2.9419  160.416   2.5247 -0.7038879 3.876735 
1 1 1   10   23   10 o   78.690   2.4886   61.728   3.8456   63.725   6.0850   60.400   4.9622   79.729   3.8160   77.650   3.1952 2.079170 4.977112 
1 1 1   10   23   11 o  226.176   1.9407  512.464   8.3622  511.566   14.172  512.944   10.358  225.976   3.1356  226.375   2.2877 -0.3986511 3.881467 
1 1 1   10   23   12 o  171.192   2.5572  296.250   6.9127  289.825   15.633  297.812   7.7072  169.894   4.6007  172.489   2.2341 -2.594543 5.114496 
1 1 1   10   23   13 f  139.283   1.9107  196.534   5.1023  186.137   8.4082  202.595   6.4193  136.302   3.0844  142.263   2.2561 -5.961075 3.821480 
1 1 1   10   23   14 o   76.099   3.4856   60.197   4.9642   52.144   8.3728   64.563   6.1645   71.966   5.8172   80.232   3.8417 -8.265671 6.971264 
1 1 1   10   23   15 o  200.229   2.4573  403.478   8.8237  398.287   16.655  405.503   10.404  199.221   4.1799  201.236   2.5850 -2.014404 4.914682 
1 1 1   10   23   16 o   60.352   3.3417   37.106   3.9545   33.596   6.0557   39.715   5.2215   57.797   5.2388   62.907   4.1502 -5.109703 6.683487 
1 1 1   10   23   17 o   52.831   3.6761   28.516   3.7745   26.078   5.9501   30.158   4.8828   50.870   5.8484   54.793   4.4557 -3.922966 7.352296 
1 1 1   10   23   18 o   54.835   3.5738   31.142   3.7222   27.191   6.1044   33.481   4.6963   51.925   5.8781   57.746   4.0663 -5.820873 7.147557 
1 1 1   10   23   19 o  177.460   1.9410  317.455   6.6897  307.272   10.750  323.891   8.5462  175.080   3.0699  179.839   2.3761 -4.759567 3.882015 
1 1 1   10   23   20 o   21.363   5.6537   3.3673   3.3938  -0.2272   5.6386   5.4092   4.2497   19.148   8.2131   23.578   7.7718 -4.430138 11.30731 
1 1 1   10   23   21 o  142.657   2.9286  204.836   7.8640  203.646   13.641  205.428   9.6243  142.225   4.7956  143.090   3.3630 -0.8651581 5.857276 
1 1 1   10   23   22 o  128.791   2.2198  166.956   5.6649  162.046   8.5467  170.804   7.5656  127.066   3.3631  130.516   2.8984 -3.449425 4.439691 
1 1 1   10   23   23 o   59.676   3.9462   35.174   4.5808   32.686   5.7544   39.478   7.5684   56.919   5.0549   62.433   6.0612 -5.513802 7.892409 
1 1 1   10   23   24 o  152.761   1.9754  233.918   6.0346  229.395   8.4827  238.552   8.5867  151.265   2.8039  154.257   2.7832 -2.992340 3.950732 
1 1 1   10   23   25 o   91.713   2.5249   83.888   4.6146   93.181   6.8661   76.232   6.2320   96.313   3.5645   87.113   3.5770 9.199944 5.049767 
1 1 1   10   23   26 o  105.835   2.5086  112.786   5.2823  114.254   7.1421  111.013   7.8485  106.628   3.3491  105.042   3.7359 1.585808 5.017273 
1 1 1   10   23   27 o   41.759   4.6780   17.775   3.9064   17.955   5.5789   17.602   5.4717   41.962   6.6476   41.556   6.5836 0.4060249 9.355966 
1 1 1   10   23   28 o  111.639   1.9429  122.982   4.1623  117.926   5.1521  132.482   7.0624  108.444   2.3755  114.835   3.0750 -6.390762 3.885706 
1 1 1   10   23   29 o   28.253   4.1863   8.1469   2.4233   13.873   3.6203   3.4990   3.2618   37.017   4.8901   19.489   6.7962 17.52818 8.372617 
1 1 1   10   23   30 o   47.115   3.0155   22.628   2.8059   21.007   4.2259   23.906   3.7524   45.548   4.6390   48.683   3.8539 -3.134953 6.031030 
1 1 1   10   23   31 o   49.525   2.7229   23.569   2.6276   30.930   4.3462   19.328   3.2988   55.309   3.9290   43.741   3.7708 11.56861 5.445724 
1 1 1   10   23   32 o   73.700   2.2887   54.935   3.3658   58.211   4.7107   51.520   4.8106   75.977   3.1001   71.423   3.3677 4.553848 4.577345 
1 1 1   10   23   33 o   46.517   3.0476   22.096   2.8259   20.450   4.0471   23.662   3.9475   44.781   4.5188   48.254   4.0904 -3.473003 6.095111 
1 1 1   10   23   34 o   69.612   2.1956   48.445   3.0402   54.667   4.5912   43.587   4.0571   73.546   3.1213   65.678   3.0886 7.867592 4.391155 
1 1 1   10   23   35 o   14.585   4.6400  -1.5775   2.8305  -1.0386   4.2685  -2.0004   3.7813   15.464   6.8676   13.707   6.2415 1.756105 9.280092 
1 1 1   10   23   36 o   47.458   3.0692   23.301   2.8923   25.755   4.0254   20.682   4.1585   50.152   4.0132   44.765   4.6449 5.386971 6.138486 
1 1 1   10   23   37 o   24.703   6.2204   6.2088   3.5790   6.3617   6.9732   6.1541   4.1702   25.623   9.7744   23.784   7.6964 1.839314 12.44076 
1 1 1   10   23   38 o   40.556   6.1843   20.977   3.9077   15.789   9.2216   22.112   4.3142   35.034   11.448   46.079   4.6814 -11.04519 12.36854 
1 1 1   10   23   39 o   34.697   7.8201   15.883   6.2992   11.517   8.8564   20.353   8.9613   30.172   11.130   39.222   10.988 -9.050352 15.64026 
1 1 1   10   23   40 o   21.963   6.9005   0.6068   6.2056  -3.2105   8.9567   4.1308   8.6058   20.050   9.3072   23.875   10.190 -3.825144 13.80107 
1 1 1   10   23   41 o   29.495   7.8666   10.963   6.9056   3.2169   9.7310   18.821   9.8012   23.471   10.403   35.519   11.803 -12.04792 15.73328 
1 1 1   10   23   42 o   32.062   8.1028   15.769   6.5784   16.083   9.6800   15.500   8.9674   32.139   11.657   31.985   11.258 0.1540489 16.20564 
1 1 1   10   23   43 o   21.503   9.7979   1.2232   9.3531   1.2232   9.3531  ?   ?    21.503   9.7979  ?   ?       ?      ? 
1 1 1   10   23   44 o   22.855   10.165   4.1161   9.3871   4.1161   9.3871  ?   ?    22.855   10.165  ?   ?       ?      ? 
1 1 1   10   24    0 o  118.241   1.9979  140.106   4.7176  135.848   6.6237  144.490   6.7207  116.412   2.8487  120.069   2.8021 0.000000 0.000000 
1 1 1   10   24    1 o  138.316   1.3662  191.439   3.7791  193.452   5.3352  189.412   5.3538  139.046   1.9185  137.586   1.9456 1.460510 2.732398 
1 1 1   10   24    2 o  224.910   1.6245  504.798   7.1975  497.967   9.3695  514.633   11.242  223.074   2.1001  226.745   2.4790 -3.671097 3.248944 
1 1 1   10   24    3 o  239.350   1.6042  572.523   7.6247  566.571   10.167  580.173   11.526  237.941   2.1365  240.758   2.3937 -2.817093 3.208489 
1 1 1   10   24    4 o  210.362   1.4347  442.808   6.0360  445.188   8.5494  440.444   8.5229  210.926   2.0266  209.798   2.0312 1.127090 2.869339 
1 1 1   10   24    5 o  292.207   1.9620  853.982   11.450  838.475   15.720  871.505   16.711  289.392   2.7160  295.022   2.8322 -5.629517 3.924029 
1 1 1   10   24    6 o  128.631   1.6568  166.316   4.1783  169.321   5.4260  161.937   6.5493  130.077   2.0857  127.185   2.5747 2.891907 3.313504 
1 1 1   10   24    7 o  270.024   1.7263  730.669   9.2682  722.284   13.837  737.493   12.482  268.602   2.5757  271.446   2.2992 -2.844269 3.452589 
1 1 1   10   24    8 o   48.123   3.0101   23.956   1.9882   22.245   5.2784   24.239   2.1463   47.033   5.6114   49.213   2.1807 -2.179474 6.020191 
1 1 1   10   24    9 o   93.933   2.1995   89.586   3.9293   84.441   6.5811   92.436   4.8982   91.781   3.5853   96.085   2.5489 -4.304420 4.398953 
1 1 1   10   24   10 o   27.210   5.5465   7.0530   3.0818   10.087   5.2907   5.4950   3.7913   31.019   8.3445   23.401   7.3093 7.618212 11.09306 
1 1 1   10   24   11 o   18.343   5.0370   0.6152   3.1644  -6.9443   5.2571   4.9103   3.9627   14.073   6.7205   22.613   7.5047 -8.539654 10.07400 
1 1 1   10   24   12 o   67.426   3.3810   0.0000   0.0000  ?   ?    45.567   4.5593  ?   ?    67.426   3.3810      ?      ? 
1 1 1   10   24   13 o  175.825   2.3107  312.536   6.9893  304.449   14.022  315.210   8.0623  174.201   4.0245  177.449   2.2717 -3.248230 4.621410 
1 1 1   10   24   14 o   30.083   5.8197   8.0192   4.0389   1.8809   5.3098   16.447   6.2216   20.588   8.3203   39.577   8.1391 -18.98878 11.63931 
1 1 1   10   24   15 o  126.702   2.1084  160.947   5.2280  160.366   8.2891  161.331   6.7370  126.487   3.2767  126.918   2.6541 -0.4313736 4.216702 
1 1 1   10   24   16 o   28.781   4.7996   9.5073   3.3693  -1.5700   5.6352   15.671   4.2034   18.108   7.9855   39.453   5.3270 -21.34492 9.599264 
1 1 1   10   24   17 o   83.317   2.5401   68.947   4.0467   71.998   6.8755   67.330   5.0055   84.676   4.0599   81.959   3.0537 2.717323 5.080116 
1 1 1   10   24   18 o  104.180   2.2466  109.416   4.4450  106.894   7.5396  110.759   5.5030  103.211   3.6525  105.148   2.6168 -1.937820 4.493180 
1 1 1   10   24   19 o   98.406   2.3625   97.743   4.4295   95.109   7.4540   99.181   5.5074   97.328   3.8293   99.485   2.7680 -2.157158 4.724963 
1 1 1   10   24   20 o   84.031   2.6945   69.798   4.4757   78.162   7.0074   64.035   5.8167   88.200   3.9725   79.863   3.6417 8.337166 5.389092 
1 1 1   10   24   21 o   27.957   6.9813   6.3872   4.3546   9.4540   8.7594   5.3805   5.0187   31.735   11.130   24.179   8.4303 7.556381 13.96267 
1 1 1   10   24   22 o  117.026   2.2738  136.599   5.0346  140.046   8.7099  134.870   6.1698  118.061   3.6887  115.990   2.6596 2.070801 4.547553 
1 1 1   10   24   23 o  139.179   2.5219  193.521   6.9840  185.433   9.3384  203.786   10.520  135.916   3.4354  142.441   3.6929 -6.525528 5.043754 
1 1 1   10   24   24 o  118.172   2.3910  140.241   5.6200  140.400   7.5650  140.046   8.3955  118.272   3.1981  118.071   3.5553 0.2006912 4.782051 
1 1 1   10   24   25 o   61.621   3.8510   38.204   4.6929   36.798   6.1437   40.174   7.2716   60.319   5.0926   62.924   5.7782 -2.604370 7.702077 
1 1 1   10   24   26 o   44.420   4.7253   20.568   4.0574   17.787   5.8445   23.155   5.6372   41.088   7.3805   47.752   5.9026 -6.663872 9.450522 
1 1 1   10   24   27 f   25.472   6.1036   6.3007   3.7070   5.8066   5.1302   6.8406   5.3625   24.705   8.5321   26.240   8.7302 -1.534683 12.20710 
1 1 1   10   24   28 o   52.676   3.9938   28.046   4.1957   30.630   6.2124   25.878   5.6892   54.893   5.6587   50.458   5.6375 4.434204 7.987610 
1 1 1   10   24   29 o   72.059   3.5634   49.949   4.7988   60.407   8.7914   45.510   5.7274   77.006   5.7083   67.111   4.2671 9.894279 7.126862 
1 1 1   10   24   30 o   38.647   5.5702   16.009   4.1381   16.851   6.2029   15.334   5.5550   39.500   8.1302   37.794   7.6162 1.705673 11.14034 
1 1 1   10   24   31 o   59.831   2.5020   36.102   2.9851   40.180   4.3247   32.391   4.1256   63.071   3.4285   56.592   3.6450 6.478943 5.004054 
1 1 1   10   24   32 o   49.600   2.9585   24.981   2.9318   26.617   4.2114   23.442   4.0839   51.187   4.1137   48.012   4.2530 3.175144 5.916962 
1 1 1   10   24   33 o   61.428   2.9189   38.721   3.4589   39.616   4.3822   37.241   5.6334   62.531   3.5040   60.324   4.6692 2.206131 5.837805 
1 1 1   10   24   34 o   21.440   5.1083   4.4963   2.6571   6.4252   3.9039   2.8315   3.6269   24.289   7.3832   18.592   7.0617 5.697130 10.21665 
1 1 1   10   24   35 o   22.236   6.0932   3.9446   3.4730   4.8474   6.9154   3.6402   4.0163   24.334   9.6194   20.139   7.4817 4.195177 12.18639 
1 1 1   10   24   36 o   44.091   4.5993   21.981   3.6044   18.047   6.1313   24.058   4.4557   39.958   7.9544   48.225   4.6197 -8.267685 9.198612 
1 1 1   10   24   37 o   27.061   7.2879   6.1588   5.2407   12.634   9.3181   3.1630   6.3382   32.223   11.462   21.899   9.0044 10.32376 14.57583 
1 1 1   10   24   38 o   43.224   7.2193   23.632   5.6755   22.444   11.214   24.041   6.5804   39.865   12.593   46.583   7.0631 -6.718079 14.43854 
1 1 1   10   24   39 o   34.045   7.8140   15.353   7.0234   4.6319   10.518   23.981   9.4355   25.553   11.093   42.537   11.009 -16.98389 15.62809 
1 1 1   10   24   40 o   22.528   7.1257   1.5489   6.5489   2.8219   9.9251   0.5673   8.7154   23.615   10.482   21.441   9.6557 2.173603 14.25138 
1 1 1   10   24   41 o   40.025   8.2157   24.248   7.1119   28.477   9.9941   19.910   10.123   44.456   11.230   35.595   11.995 8.861691 16.43145 
1 1 1   10   24   42 o   16.819   8.2235 -10.7220   9.2156 -10.7220   9.2156  ?   ?    16.819   8.2235  ?   ?       ?      ? 
1 1 1   10   24   43 o   22.996   10.124   4.5465   9.0127   4.5465   9.0127  ?   ?    22.996   10.124  ?   ?       ?      ? 
1 1 1   10   24   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   25    0 o   12.312   5.5062   0.8270   2.8124   0.3924   4.2047   1.1788   3.7833   12.180   7.8278   12.444   7.7460 0.000000 0.000000 
1 1 1   10   25    1 o  113.520   1.4775  129.346   3.3372  133.189   4.5357  124.810   4.9276  115.369   1.9657  111.671   2.2063 3.697762 2.954977 
1 1 1   10   25    2 o   19.168   4.7977   3.2297   2.2770   2.7349   3.6452   3.5463   2.9159   19.021   7.1155   19.314   6.4376 -0.2929840 9.595482 
1 1 1   10   25    3 o  190.937   1.4758  365.307   5.6083  369.696   7.5924  360.035   8.3200  192.208   1.9750  189.665   2.1933 2.543335 2.951528 
1 1 1   10   25    4 o   50.870   2.1952   25.908   2.2311   26.234   3.2370   25.612   3.0795   51.173   3.1628   50.566   3.0450 0.6068611 4.390361 
1 1 1   10   25    5 o  201.516   1.4804  405.372   5.9286  397.485   7.9149  415.454   8.9485  199.297   1.9857  203.735   2.1961 -4.438446 2.960728 
1 1 1   10   25    6 o   79.610   1.8632   63.259   2.9396   62.005   3.8850   64.938   4.4960   78.697   2.4683   80.524   2.7917 -1.827065 3.726438 
1 1 1   10   25    7 o  138.799   1.3392  194.406   3.6655  182.056   5.5722  203.827   4.8667  134.871   2.0657  142.727   1.7049 -7.855560 2.678418 
1 1 1   10   25    8 o  119.113   1.3343  141.755   3.1223  143.176   4.9103  140.792   4.0454  119.605   2.0527  118.621   1.7052 0.9844437 2.668573 
1 1 1   10   25    9 o  170.850   1.8578  292.465   6.0850  291.736   10.168  292.872   7.5951  170.650   2.9793  171.050   2.2201 -0.3997803 3.715541 
1 1 1   10   25   10 o  218.497   2.3698  471.627   8.7312  491.306   18.336  465.857   9.9292  221.272   4.1434  215.722   2.3014 5.550003 4.739622 
1 1 1   10   25   11 o   92.635   2.8474   83.921   4.6877   90.838   9.1781   81.480   5.4525   95.086   4.8262   90.183   3.0230 4.903061 5.694787 
1 1 1   10   25   12 f   87.019   2.5626   78.719   4.2268   66.200   6.8799   86.310   5.3571   81.213   4.2357   92.824   2.8857 -11.61011 5.125228 
1 1 1   10   25   13 o  165.665   1.9934  273.821   6.4635  280.214   10.313  269.685   8.2949  167.223   3.0835  164.107   2.5273 3.116028 3.986841 
1 1 1   10   25   14 o  191.930   2.0842  368.841   7.9630  371.964   11.872  366.287   10.736  192.650   3.0813  191.210   2.8074 1.439819 4.168456 
1 1 1   10   25   15 o  133.875   2.0468  181.916   5.2605  171.033   8.6235  188.367   6.6387  130.603   3.3014  137.147   2.4203 -6.544037 4.093569 
1 1 1   10   25   16 o  184.665   2.0287  342.579   7.3877  336.553   11.392  346.952   9.7048  183.226   3.1088  186.104   2.6074 -2.877625 4.057489 
1 1 1   10   25   17 o   89.505   2.4304   82.681   4.1332   72.345   6.7812   88.791   5.2136   84.876   3.9948   94.133   2.7693 -9.257172 4.860752 
1 1 1   10   25   18 o  152.659   1.9981  235.768   5.8332  225.932   9.6979  241.345   7.3016  150.087   3.2308  155.230   2.3519 -5.143387 3.996132 
1 1 1   10   25   19 o   57.330   3.7113   33.991   4.1422   28.154   6.2595   38.538   5.5249   52.773   5.9306   61.887   4.4637 -9.114571 7.422696 
1 1 1   10   25   20 o   62.158   3.4718   39.982   4.1873   33.582   6.4281   44.700   5.5188   57.650   5.5752   66.666   4.1391 -9.016773 6.943673 
1 1 1   10   25   21 o   53.530   4.4684   33.270   3.9899   20.312   6.7998   40.074   4.9272   43.923   8.0399   63.137   3.9020 -19.21358 8.936749 
1 1 1   10   25   22 o   58.574   3.6198   33.498   4.0191   38.008   7.0755   31.350   4.8834   61.327   5.7687   55.821   4.3742 5.506119 7.239532 
1 1 1   10   25   23 o   77.314   2.9796   59.281   4.5637   66.694   7.0730   53.994   5.9734   81.377   4.3458   73.251   4.0773 8.125832 5.959109 
1 1 1   10   25   24 o   48.882   4.3558   23.275   4.0688   27.733   7.0921   21.089   4.9676   52.136   6.8015   45.627   5.4437 6.509212 8.711690 
1 1 1   10   25   25 o  112.283   2.2756  126.578   5.1073  128.943   7.3719  124.395   7.0824  113.286   3.2537  111.281   3.1822 2.004387 4.551140 
1 1 1   10   25   26 o   39.135   5.9567   14.995   4.3935   22.647   7.5594   11.092   5.3990   46.108   8.5178   32.163   8.3291 13.94526 11.91331 
1 1 1   10   25   27 o   64.327   3.3738   42.113   4.3032   39.630   6.4049   44.156   5.8099   62.531   5.1214   66.122   4.3933 -3.591164 6.747555 
1 1 1   10   25   28 o   47.945   4.1803   23.694   3.9632   20.935   5.8155   26.086   5.4154   45.226   6.4294   50.664   5.3444 -5.438122 8.360595 
1 1 1   10   25   29 o  111.201   2.7240  121.149   5.7653  137.012   10.054  113.378   7.0371  116.318   4.3219  106.084   3.3168 10.23402 5.447950 
1 1 1   10   25   30 o   18.889   5.6691   0.5414   3.7501  -1.1685   5.7588   1.8005   4.9415   18.254   8.0582   19.524   7.9762 -1.269857 11.33815 
1 1 1   10   25   31 o   24.787   6.4506   4.5553   5.0447   10.036   5.8645 -11.0409   9.8925   30.254   9.0199   19.319   9.2240 10.93522 12.90123 
1 1 1   10   25   32 o   55.882   3.1029   31.838   3.3436   31.766   4.2053   31.961   5.5129   55.944   3.7585   55.819   4.9382 0.1259041 6.205800 
1 1 1   10   25   33 o   89.625   1.8238   80.728   3.2521   83.544   4.8877   78.491   4.3565   90.992   2.6858   88.259   2.4680 2.732918 3.647535 
1 1 1   10   25   34 o   40.523   6.1051   18.581   4.7888   19.564   7.0834   17.753   6.4990   41.438   8.8113   39.608   8.4530 1.829666 12.21029 
1 1 1   10   25   35 o   25.488   5.8921   6.2677   3.3211   10.500   5.9113   4.3159   4.0145   30.036   9.0764   20.939   7.5158 9.097023 11.78419 
1 1 1   10   25   36 o   25.234   6.7538   5.7948   4.7471   9.0594   7.1454   3.2154   6.3514   28.414   10.044   22.053   9.0317 6.360090 13.50760 
1 1 1   10   25   37 o   40.985   7.4318   18.021   5.6746   31.433   11.014   13.174   6.6210   49.218   11.403   32.752   9.5339 16.46655 14.86351 
1 1 1   10   25   38 o   24.570   7.4438   3.1786   6.4975   8.9940   10.292  -0.6749   8.3782   28.309   11.529   20.830   9.4191 7.478550 14.88765 
1 1 1   10   25   39 o   26.885   7.7700   6.7506   6.8515   13.637   10.260   1.2083   9.2046   31.395   11.891   22.375   10.005 9.020248 15.54005 
1 1 1   10   25   40 f   16.746   8.2194 -12.4218   9.4045 -12.4218   9.4045  ?   ?    16.746   8.2194  ?   ?       ?      ? 
1 1 1   10   25   41 o   22.364   7.0902   2.4229   6.5882   0.0782   9.0454   5.0722   9.6148   20.837   9.5445   23.891   10.487 -3.054092 14.18037 
1 1 1   10   25   42 o   31.659   11.729   16.172   9.8560   16.172   9.8560  ?   ?    31.659   11.729  ?   ?       ?      ? 
1 1 1   10   25   43 o   37.376   11.921   23.046   10.031   23.046   10.031  ?   ?    37.376   11.921  ?   ?       ?      ? 
1 1 1   10   26    0 f  183.044   2.1950  337.873   7.8838  348.109   10.307  323.435   12.240  186.444   2.7653  179.643   3.4095 0.000000 0.000000 
1 1 1   10   26    1 o  196.353   1.6664  385.096   6.4818  392.217   9.9124  379.776   8.5672  197.921   2.5041  194.785   2.1992 3.136505 3.332704 
1 1 1   10   26    2 o  193.814   1.7757  375.079   6.6681  380.262   10.910  371.988   8.4250  194.850   2.7995  192.778   2.1852 2.072556 3.551339 
1 1 1   10   26    3 o  241.279   1.6224  583.552   7.7878  574.875   11.578  590.722   10.525  239.625   2.4158  242.933   2.1662 -3.308197 3.244762 
1 1 1   10   26    4 o   49.303   2.5359   24.330   2.4978   22.836   3.4605   25.955   3.6091   47.724   3.6256   50.881   3.5466 -3.157551 5.071802 
1 1 1   10   26    5 o   92.193   1.5679   84.441   2.8697   90.150   4.3830   80.157   3.7966   94.896   2.3094   89.490   2.1213 5.406410 3.135744 
1 1 1   10   26    6 o  188.789   1.9932  359.131   6.9564  362.687   8.3919  351.321   12.437  190.350   2.2043  187.227   3.3214 3.122711 3.986304 
1 1 1   10   26    7 o  174.692   1.4273  305.168   4.9466  307.409   7.4995  303.442   6.5812  175.250   2.1397  174.133   1.8897 1.116943 2.854671 
1 1 1   10   26    8 o  241.535   1.9280  584.171   9.3097  561.750   13.076  607.222   13.258  236.831   2.7606  246.239   2.6921 -9.408066 3.855930 
1 1 1   10   26    9 o  247.972   2.5241  624.709   11.454  595.921   20.710  637.396   13.748  243.667   4.2496  252.276   2.7248 -8.609161 5.048160 
1 1 1   10   26   10 o   93.825   2.3606   88.684   4.3445   85.878   6.7894   90.630   5.6535   92.539   3.6684   95.111   2.9720 -2.572304 4.721225 
1 1 1   10   26   11 o  258.977   2.8472  682.192   12.650  655.361   25.382  691.059   14.591  255.299   4.9710  262.655   2.7776 -7.355667 5.694386 
1 1 1   10   26   12 o   97.501   2.2307   95.459   4.1564   94.703   6.9847   95.873   5.1717   97.167   3.5942   97.834   2.6431 -0.6665039 4.461382 
1 1 1   10   26   13 o  151.273   2.0746  229.264   6.2636  230.219   9.1649  228.428   8.5802  151.558   3.0236  150.987   2.8414 0.5706635 4.149136 
1 1 1   10   26   14 o  103.763   2.1808  107.155   4.3443  110.674   7.2971  105.223   5.4070  105.039   3.4735  102.487   2.6379 2.552475 4.361602 
1 1 1   10   26   15 o  129.559   2.0212  169.724   5.0581  162.231   8.2112  174.305   6.4209  127.196   3.2278  131.922   2.4336 -4.726013 4.042397 
1 1 1   10   26   16 o  106.162   2.2203  111.310   4.4776  118.400   7.7482  107.755   5.4865  108.620   3.5666  103.705   2.6452 4.915703 4.440507 
1 1 1   10   26   17 o   71.604   2.8166   51.434   3.7164   51.725   6.7275   51.305   4.4584   71.684   4.6925   71.524   3.1168 0.1604843 5.633255 
1 1 1   10   26   18 o   80.638   2.7436   65.327   4.3644   65.424   6.7542   65.257   5.7186   80.658   4.1869   80.618   3.5467 0.3954315E-01 5.487230 
1 1 1   10   26   19 o  133.080   2.1736  176.438   5.6971  184.637   8.9540  170.860   7.3848  135.626   3.3010  130.533   2.8287 5.092941 4.347185 
1 1 1   10   26   20 o   67.493   4.2237   45.411   4.4248   47.211   10.365   45.010   4.8931   68.047   7.6159   66.938   3.6550 1.108070 8.447495 
1 1 1   10   26   21 o  226.586   2.0719  516.662   8.9599  508.622   15.070  521.058   11.144  225.122   3.3470  228.049   2.4432 -2.926376 4.143871 
1 1 1   10   26   22 o  135.205   2.5493  183.407   6.8868  174.616   9.5001  193.143   9.9979  131.797   3.6040  138.612   3.6064 -6.815170 5.098561 
1 1 1   10   26   23 o  107.209   2.3833  113.917   4.8593  120.598   8.3786  110.531   5.9650  109.469   3.8269  104.949   2.8418 4.519707 4.766701 
1 1 1   10   26   24 f   61.625   3.4810   37.761   4.0301   40.236   7.1302   36.599   4.8853   62.976   5.6610   60.273   4.0526 2.702869 6.962049 
1 1 1   10   26   25 o   99.527   3.4593  104.982   5.2916   92.750   12.033  107.915   5.8919   95.378   6.3081  103.676   2.8415 -8.298126 6.918506 
1 1 1   10   26   26 o   34.296   6.2761   12.854   4.3297   11.160   6.6928   14.073   5.6779   32.356   9.6337   36.235   8.0466 -3.878674 12.55213 
1 1 1   10   26   27 o   92.239   2.6114   85.926   4.8029   82.910   6.9946   88.617   6.6066   90.671   3.8571   93.806   3.5214 -3.134544 5.222806 
1 1 1   10   26   28 o   36.069   5.5987   13.784   3.9319   17.631   5.9309   10.768   5.2519   40.617   7.5827   31.520   8.2393 9.097622 11.19750 
1 1 1   10   26   29 o   71.139   3.0924   50.857   4.3692   56.144   6.6773   46.898   5.7779   74.307   4.4930   67.972   4.2502 6.334290 6.184773 
1 1 1   10   26   30 o   22.441   6.0205   3.6951   3.8482   6.4251   5.5358   1.1422   5.3533   25.419   8.8548   19.463   8.1595 5.956205 12.04094 
1 1 1   10   26   31 o   40.623   5.4755   17.926   4.3382   20.082   6.0577   15.655   6.2158   43.728   6.9266   37.518   8.4820 6.209869 10.95091 
1 1 1   10   26   32 o   73.117   3.0298   54.980   4.3966   51.053   6.4787   58.333   5.9859   70.564   4.5907   75.669   3.9553 -5.104462 6.059608 
1 1 1   10   26   33 o   70.603   3.2530   51.196   4.5880   49.042   6.3039   53.622   6.6900   69.043   4.5652   72.163   4.6353 -3.120728 6.505951 
1 1 1   10   26   34 o   48.062   5.2445   24.874   4.8632   31.202   7.4256   20.120   6.4354   53.845   6.8954   42.278   7.9039 11.56662 10.48895 
1 1 1   10   26   35 o   42.862   5.4892   21.066   4.4608   28.824   6.2823   13.176   6.3350   52.211   6.0163   33.513   9.1830 18.69738 10.97831 
1 1 1   10   26   36 o   49.485   6.9124   29.638   5.9097   28.728   11.428   29.971   6.9045   46.403   12.165   52.568   6.5673 -6.164516 13.82477 
1 1 1   10   26   37 o   29.375   7.5500   10.288   5.4045   12.309   9.8758   9.4236   6.4573   30.869   11.674   27.881   9.5777 2.987373 15.10003 
1 1 1   10   26   38 o   26.456   7.7274   6.8127   6.6093   10.084   10.082   4.3468   8.7525   28.814   11.539   24.098   10.281 4.715702 15.45471 
1 1 1   10   26   39 o   24.258   7.4372   4.7635   6.6997   6.3501   9.5028   3.1955   9.4469   25.238   10.738   23.278   10.293 1.959721 14.87448 
1 1 1   10   26   40 o   18.135   6.1105  -7.8050   6.3365 -15.9943   8.8969   0.6251   9.0268   15.129   7.5236   21.140   9.6305 -6.011122 12.22094 
1 1 1   10   26   41 o   17.684   8.5633   0.0000   0.0000  ?   ?   -8.3623   9.3982  ?   ?    17.684   8.5633      ?      ? 
1 1 1   10   26   42 o   23.265   10.395   4.3090   9.9197   4.3090   9.9197  ?   ?    23.265   10.395  ?   ?       ?      ? 
1 1 1   10   26   43 f   23.458   10.399   7.5661   9.7269   7.5661   9.7269  ?   ?    23.458   10.399  ?   ?       ?      ? 
1 1 1   10   27    0 o  232.842   2.1280  542.897   9.9051  544.398   14.107  541.438   13.911  233.157   3.0263  232.526   2.9924 0.000000 0.000000 
1 1 1   10   27    1 o   56.514   2.0868   31.982   2.3557   32.241   3.4249   31.749   3.2451   56.729   3.0187   56.299   2.8820 0.4297829 4.173556 
1 1 1   10   27    2 o   24.130   4.7149   5.8221   2.3481   7.6645   3.6628   4.5368   3.0594   27.032   6.7807   21.227   6.5530 5.804907 9.429716 
1 1 1   10   27    3 o   75.152   1.7192   56.664   2.5754   51.248   3.6384   62.103   3.6460   71.541   2.5429   78.763   2.3145 -7.221695 3.438501 
1 1 1   10   27    4 o  153.314   1.5948  235.407   4.8876  230.741   6.9816  239.891   6.8448  151.821   2.2993  154.808   2.2107 -2.987228 3.189686 
1 1 1   10   27    5 o  195.719   1.7731  386.982   6.4797  373.880   11.336  393.339   7.8969  193.190   2.9340  198.248   1.9917 -5.057388 3.546115 
1 1 1   10   27    6 o  102.618   1.7866  105.557   3.6626  110.529   5.1529  100.481   5.2069  105.067   2.4522  100.170   2.5991 4.897202 3.573284 
1 1 1   10   27    7 o  521.826   3.1137  2755.17   30.090  2678.63   53.522  2790.53   36.385  516.070   5.1855  527.583   3.4483 -11.51343 6.227353 
1 1 1   10   27    8 o   99.986   2.0227   99.111   3.6860   97.655   4.3721  102.689   6.8539   98.767   2.2133  101.206   3.3861 -2.439438 4.045322 
1 1 1   10   27    9 o  191.849   1.8831  367.150   6.9398  374.106   11.604  363.277   8.6588  193.215   3.0030  190.484   2.2728 2.731491 3.766111 
1 1 1   10   27   10 o   49.323   3.6381   24.467   3.4306   24.542   5.7735   24.426   4.2652   49.335   5.8513   49.310   4.3249 0.2507019E-01 7.276132 
1 1 1   10   27   11 o  253.414   2.7830  654.368   11.276  628.542   24.957  660.991   12.639  249.925   4.9930  256.902   2.4599 -6.976807 5.566071 
1 1 1   10   27   12 o  129.369   2.0223  167.616   5.0294  168.077   8.3625  167.355   6.2952  129.471   3.2295  129.267   2.4349 0.2036591 4.044570 
1 1 1   10   27   13 o  211.090   2.1284  445.876   8.9360  453.865   13.413  439.500   11.983  212.763   3.1521  209.417   2.8610 3.345978 4.256824 
1 1 1   10   27   14 o   21.849   5.8337   3.1841   3.3516   5.2102   5.7439   2.1381   4.1270   24.755   8.9796   18.944   7.4493 5.810736 11.66732 
1 1 1   10   27   15 o  172.060   1.9392  295.796   6.4237  300.050   10.674  293.380   8.0431  172.977   3.0855  171.144   2.3498 1.832550 3.878406 
1 1 1   10   27   16 o   96.368   2.4036   91.767   4.5651  101.412   7.2221   85.349   5.8912  100.499   3.5931   92.236   3.1936 8.262573 4.807210 
1 1 1   10   27   17 o   85.387   2.6217   74.447   4.3700   66.975   6.7676   79.791   5.7231   81.602   4.1467   89.171   3.2091 -7.568634 5.243405 
1 1 1   10   27   18 o  106.760   2.2590  114.651   4.5985  113.483   7.7599  115.283   5.7090  106.282   3.6506  107.238   2.6618 -0.9559937 4.518025 
1 1 1   10   27   19 o   47.303   4.3100   22.752   3.9148   22.249   6.4785   23.041   4.9133   46.809   6.9202   47.798   5.1396 -0.9891319 8.620012 
1 1 1   10   27   20 o  102.433   3.3961  111.408   5.3210   97.000   12.140  114.834   5.9200   97.845   6.2037  107.021   2.7658 -9.174950 6.792295 
1 1 1   10   27   21 o   89.443   2.7108   81.282   4.7633   75.965   7.3264   85.175   6.2691   86.825   4.2190   92.061   3.4049 -5.235207 5.421598 
1 1 1   10   27   22 o   73.783   3.3375   55.308   4.8718   52.315   7.3344   57.671   6.5174   71.926   5.0985   75.639   4.3082 -3.712875 6.675016 
1 1 1   10   27   23 f   37.947   5.8179   16.454   4.2745   10.143   6.9668   20.264   5.4131   31.259   9.9310   44.636   6.0635 -13.37751 11.63580 
1 1 1   10   27   24 f   88.611   3.4223   79.238   4.9428   79.760   10.769   79.098   5.5634   88.501   6.0843   88.721   3.1353 -0.2205124 6.844634 
1 1 1   10   27   25 o  126.719   2.2932  161.958   5.4855  159.930   9.4443  162.991   6.7387  126.003   3.7476  127.436   2.6440 -1.432999 4.586436 
1 1 1   10   27   26 o   23.511   6.2554   4.5175   3.9416   2.9783   6.6603   5.3471   4.8899   23.208   9.3435   23.814   8.3196 -0.6054935 12.51071 
1 1 1   10   27   27 o  104.058   2.4819  110.285   4.7974  106.173   8.4585  112.235   5.8249  102.447   4.1282  105.668   2.7562 -3.220543 4.963779 
1 1 1   10   27   28 o   68.500   3.6011   48.208   4.6498   47.105   7.9910   48.773   5.7174   67.654   5.9058   69.347   4.1223 -1.692902 7.202206 
1 1 1   10   27   29 o   58.367   3.4704   34.564   4.0242   36.917   6.1231   32.776   5.3394   60.053   5.0980   56.681   4.7100 3.372166 6.940741 
1 1 1   10   27   30 o   96.440   3.8444   99.293   6.2165  102.518   7.1496   89.301   12.585  100.591   3.5538   92.290   6.8183 8.301277 7.688875 
1 1 1   10   27   31 o   27.436   5.6746   7.7455   3.7969   1.6122   5.4363   13.587   5.3053   19.845   8.2651   35.026   7.7779 -15.18125 11.34929 
1 1 1   10   27   32 o   33.957   6.1323   13.202   4.1815   13.454   5.7888   12.927   6.0466   34.371   8.4656   33.544   8.8744 0.8273430 12.26460 
1 1 1   10   27   33 o   29.956   6.3898   10.437   4.3984   6.0173   6.5718   14.024   5.9198   25.026   9.5057   34.885   8.5415 -9.859486 12.77953 
1 1 1   10   27   34 o   93.014   2.8178   89.083   5.1981   92.375   6.9996   85.035   7.7618   95.106   3.6799   90.923   4.2683 4.182610 5.635628 
1 1 1   10   27   35 o   21.316   6.4288   1.9798   4.8262   1.6748   7.1460   2.2355   6.5441   21.426   9.2198   21.206   8.9618 0.2205162 12.85759 
1 1 1   10   27   36 f   62.876   5.3783   42.519   6.0441   49.745   11.757   39.924   7.0464   64.808   9.0711   60.944   5.7810 3.863380 10.75659 
1 1 1   10   27   37 o   23.340   10.369   1.7782   9.7389   1.7782   9.7389  ?   ?    23.340   10.369  ?   ?       ?      ? 
1 1 1   10   27   38 o   17.829   6.0589  -8.5771   6.4252 -12.9923   9.4236  -4.7416   8.7833   16.770   8.2299   18.889   8.8944 -2.119219 12.11783 
1 1 1   10   27   39 o   18.331   6.2151  -6.8333   6.5920  -4.6163   9.4021  -8.9767   9.2448   19.183   9.0962   17.480   8.4718 1.703197 12.43028 
1 1 1   10   27   40 o   28.634   7.8728   11.982   6.5967   9.1427   9.6570   14.466   9.0327   26.436   11.013   30.831   11.253 -4.394951 15.74558 
1 1 1   10   27   41 o   26.733   10.885   10.031   9.1713   10.031   9.1713  ?   ?    26.733   10.885  ?   ?       ?      ? 
1 1 1   10   27   42 o   28.033   11.105   12.981   9.2342   12.981   9.2342  ?   ?    28.033   11.105  ?   ?       ?      ? 
1 1 1   10   28    0 o  115.872   2.1451  134.937   4.8866  136.197   6.3910  133.162   7.5821  116.559   2.7449  115.186   3.2972 0.000000 0.000000 
1 1 1   10   28    1 o   60.601   2.0407   36.792   2.4732   36.111   3.4873   37.480   3.5080   60.037   2.9043   61.165   2.8677 -1.128521 4.081487 
1 1 1   10   28    2 o  201.163   1.7247  405.993   6.6020  402.625   11.198  407.788   8.1739  200.481   2.7927  201.845   2.0248 -1.364365 3.449467 
1 1 1   10   28    3 f   44.903   2.6697   20.157   2.3919   22.200   3.4896   18.346   3.2850   47.044   3.7088   42.761   3.8411 4.282482 5.339451 
1 1 1   10   28    4 o  241.860   1.7636  585.673   8.5167  583.617   11.701  587.989   12.420  241.419   2.4234  242.302   2.5630 -0.8830872 3.527246 
1 1 1   10   28    5 o   43.805   3.3201   20.261   2.5876   17.091   4.7325   21.613   3.0904   41.181   5.7460   46.429   3.3282 -5.247448 6.640233 
1 1 1   10   28    6 o  259.085   1.9914  672.944   9.9924  670.896   16.298  674.178   12.649  258.707   3.1499  259.464   2.4374 -0.7563171 3.982866 
1 1 1   10   28    7 o  338.959   1.9452  1155.43   12.934  1128.27   20.259  1174.11   16.804  335.520   3.0190  342.398   2.4538 -6.878174 3.890497 
1 1 1   10   28    8 o  168.609   1.8719  285.734   6.0857  281.214   9.9999  288.392   7.6696  167.506   2.9849  169.712   2.2596 -2.205933 3.743736 
1 1 1   10   28    9 o  398.360   2.6838  1591.67   20.316  1596.32   34.646  1589.23   25.081  398.575   4.3463  398.145   3.1497 0.4302979 5.367595 
1 1 1   10   28   10 o  147.890   2.1389  219.459   6.3184  207.406   8.9577  231.393   8.9136  143.834   3.1139  151.946   2.9331 -8.111725 4.277807 
1 1 1   10   28   11 o  202.234   1.9491  406.687   7.5078  420.014   12.834  399.754   9.2571  204.673   3.1352  199.795   2.3166 4.878265 3.898224 
1 1 1   10   28   12 o   83.361   2.4416   69.159   3.9418   71.955   6.4944   67.528   4.9599   84.652   3.8359   82.070   3.0217 2.581596 4.883158 
1 1 1   10   28   13 o  121.717   2.2105  147.448   5.3223  156.003   8.2484  141.345   6.9665  124.698   3.3074  118.736   2.9336 5.961868 4.420942 
1 1 1   10   28   14 o   74.243   2.7911   55.433   4.0710   55.173   6.3776   55.611   5.2886   74.062   4.3056   74.425   3.5530 -0.3623886 5.582275 
1 1 1   10   28   15 o  127.608   2.2119  164.745   5.5693  153.921   8.4390  173.097   7.4127  123.825   3.4076  131.391   2.8208 -7.566948 4.423702 
1 1 1   10   28   16 o   28.719   6.0207   8.7481   3.6622   6.9961   6.2497   9.6642   4.5194   27.236   9.4160   30.201   7.5055 -2.965559 12.04132 
1 1 1   10   28   17 o   94.528   2.4845   91.869   4.4272   82.991   7.4570   96.702   5.5018   90.846   4.1042   98.210   2.8010 -7.363815 4.968938 
1 1 1   10   28   18 o   55.236   3.7240   30.663   3.9322   31.187   6.6404   30.380   4.8798   55.527   5.9795   54.944   4.4407 0.5825272 7.448084 
1 1 1   10   28   19 o   44.653   6.3729   23.596   4.6906   15.972   9.6691   25.942   5.3641   38.649   11.594   50.656   5.2946 -12.00757 12.74572 
1 1 1   10   28   20 o   28.033   5.8982   8.5212   3.8069   3.1467   6.3376   11.555   4.7616   23.098   9.1840   32.968   7.4034 -9.870926 11.79645 
1 1 1   10   28   21 o  132.778   2.4069  177.996   6.3258  171.166   9.5573  183.321   8.4388  130.448   3.6633  135.108   3.1230 -4.660172 4.813777 
1 1 1   10   28   22 o   80.544   2.8984   67.143   4.3680   60.202   7.4457   70.786   5.3936   77.162   4.8248   83.927   3.2132 -6.765602 5.796840 
1 1 1   10   28   23 o  105.281   2.9684  112.172   5.2926  111.140   10.895  112.491   6.0550  104.716   5.2022  105.845   2.8603 -1.129265 5.936728 
1 1 1   10   28   24 o  104.670   2.4427  109.739   4.9120  112.099   8.2135  108.425   6.1287  105.453   3.8944  103.887   2.9497 1.565773 4.885371 
1 1 1   10   28   25 o   51.262   4.2334   27.956   4.0531   23.321   6.7596   30.558   5.0644   47.589   7.1021   54.936   4.6094 -7.346817 8.466800 
1 1 1   10   28   26 o   30.778   6.0660   8.6838   3.8038   15.825   6.7882   5.4155   4.5925   37.990   9.0507   23.566   8.0789 14.42390 12.13194 
1 1 1   10   28   27 o   24.592   5.9041   6.1968   3.5909   2.1359   6.3330   8.1210   4.3594   21.785   8.9863   27.399   7.6602 -5.613947 11.80821 
1 1 1   10   28   28 o   64.859   3.2851   42.630   4.0214   43.710   6.9811   42.094   4.9196   65.266   5.3482   64.452   3.8164 0.8140564 6.570269 
1 1 1   10   28   29 o   43.970   4.8978   20.813   4.0541   19.425   6.4862   21.702   5.1936   42.116   7.9898   45.823   5.6670 -3.707783 9.795517 
1 1 1   10   28   30 o   97.333   2.7022   97.032   5.1996  101.638   6.9548   91.196   7.8294  100.112   3.4735   94.554   4.1402 5.558067 5.404304 
1 1 1   10   28   31 o   69.030   3.3487   48.564   4.5959   43.022   6.1326   55.663   6.9416   64.585   4.7477   73.474   4.7238 -8.889046 6.697405 
1 1 1   10   28   32 o   29.122   6.2687   9.7269   3.9902   10.553   5.5064   8.8133   5.7903   30.297   8.6543   27.946   9.0715 2.351337 12.53749 
1 1 1   10   28   33 o   33.594   6.2837   13.434   4.4183   9.4367   6.5910   16.696   5.9543   28.798   9.6787   38.391   8.0163 -9.593275 12.56734 
1 1 1   10   28   34 o   69.806   3.8057   51.696   5.2235   48.882   8.0137   53.776   6.8878   67.778   5.9117   71.834   4.7942 -4.056099 7.611332 
1 1 1   10   28   35 o   37.556   7.5685   16.956   5.3886   21.841   10.798   15.335   6.2182   39.477   12.336   35.636   8.7721 3.841358 15.13694 
1 1 1   10   28   36 o   57.509   5.2515   35.397   5.7320   43.900   10.163   31.431   6.9414   61.528   8.2590   53.490   6.4885 8.038090 10.50291 
1 1 1   10   28   37 o   54.672   6.9486   38.114   7.2616   35.370   11.128   40.148   9.5830   51.033   11.208   58.312   8.2170 -7.279663 13.89729 
1 1 1   10   28   38 o   27.492   11.075   0.0000   0.0000  ?   ?    10.112   9.3655  ?   ?    27.492   11.075      ?      ? 
1 1 1   10   28   39 o   37.555   7.9486   20.821   7.0242   31.849   10.399   11.566   9.5259   46.844   11.229   28.266   11.253 18.57786 15.89713 
1 1 1   10   28   40 o   26.123   7.3535   7.2847   6.5136  -2.0332   9.1859   16.707   9.2374   19.764   9.2593   32.483   11.426 -12.71833 14.70708 
1 1 1   10   28   41 o   23.608   10.293   5.9924   9.1324   5.9924   9.1324  ?   ?    23.608   10.293  ?   ?       ?      ? 
1 1 1   10   29    0 o   34.446   5.7946   13.466   3.3882   15.188   5.4932   12.408   4.3045   36.037   8.8069   32.855   7.5331 0.000000 0.000000 
1 1 1   10   29    1 o  124.517   1.5246  155.244   3.7963  154.055   5.4033  156.404   5.3349  124.045   2.1780  124.990   2.1341 -0.9448166 3.049277 
1 1 1   10   29    2 o   32.246   4.6291   14.811   3.2107  -2.0072   6.1795   21.030   3.7577   18.731   8.2979   45.761   4.1057 -27.03032 9.258107 
1 1 1   10   29    3 o  152.711   1.6189  232.038   4.7113  228.724   5.8161  238.363   8.0346  151.165   1.9238  154.257   2.6043 -3.092026 3.237769 
1 1 1   10   29    4 o   43.705   2.6988   19.242   2.3481   21.211   3.3051   17.236   3.3367   45.979   3.5941   41.430   4.0269 4.549042 5.397552 
1 1 1   10   29    5 o  193.487   1.6674  375.447   6.4009  370.564   9.6503  379.282   8.5531  192.344   2.5086  194.631   2.1973 -2.286362 3.334835 
1 1 1   10   29    6 o   90.544   1.9043   82.485   3.4265   93.146   4.8452   71.819   4.8465   96.433   2.5122   84.656   2.8625 11.77671 3.808548 
1 1 1   10   29    7 o  300.931   1.8755  906.127   11.188  915.838   17.029  898.751   14.841  302.312   2.8165  299.549   2.4772 2.762482 3.750917 
1 1 1   10   29    8 o  112.192   3.1277  128.199   5.5450  123.813   12.477  129.278   6.1898  110.798   5.6307  113.587   2.7247 -2.789032 6.255335 
1 1 1   10   29    9 o  178.283   2.0087  316.625   7.0506  329.327   11.083  307.989   9.1383  181.236   3.0575  175.329   2.6060 5.907013 4.017453 
1 1 1   10   29   10 o   39.858   6.3511   18.628   4.2686   12.103   9.3449   20.348   4.7985   34.795   11.525   44.922   5.3410 -10.12646 12.70214 
1 1 1   10   29   11 o  143.454   2.0541  204.949   5.7893  213.509   9.1658  199.268   7.4673  145.898   3.1412  141.010   2.6478 4.888016 4.108250 
1 1 1   10   29   12 o  157.560   2.4027  246.641   7.4734  234.388   9.7130  264.420   11.700  152.849   3.1773  162.270   3.6051 -9.421570 4.805439 
1 1 1   10   29   13 o  103.507   2.3641  107.254   4.8207  109.195   7.5258  105.904   6.2776  104.266   3.6089  102.747   3.0549 1.519188 4.728294 
1 1 1   10   29   14 o  176.777   1.9535  313.827   6.6616  311.446   10.958  315.223   8.3897  176.181   3.1100  177.372   2.3650 -1.191162 3.907089 
1 1 1   10   29   15 o  111.956   2.2284  126.619   4.7705  122.766   7.9578  128.780   5.9602  110.561   3.5988  113.351   2.6291 -2.789719 4.456878 
1 1 1   10   29   16 o  187.385   2.0053  349.590   7.1421  359.829   12.252  344.320   8.7900  189.376   3.2349  185.393   2.3706 3.983414 4.010573 
1 1 1   10   29   17 o  191.856   2.0105  368.444   7.3705  371.666   12.439  366.700   9.1496  192.418   3.2324  191.294   2.3915 1.124481 4.020916 
1 1 1   10   29   18 o  135.478   2.2033  186.149   5.8616  173.752   9.0264  195.189   7.7079  131.478   3.4327  139.478   2.7631 -8.000488 4.406596 
1 1 1   10   29   19 o  127.007   2.9974  166.370   6.0398  156.270   13.414  168.938   6.7643  124.228   5.3988  129.786   2.6060 -5.557747 5.994880 
1 1 1   10   29   20 o   18.868   5.6807  -0.7891   3.6592   2.9582   6.2241  -2.7683   4.5235   22.753   9.0843   14.983   6.8233 7.770004 11.36140 
1 1 1   10   29   21 o   46.125   5.7811   19.890   4.9515   30.835   9.0028   15.143   5.9287   54.629   8.2400   37.621   8.1108 17.00720 11.56217 
1 1 1   10   29   22 o   28.047   6.2714   7.3562   3.8292   11.149   6.5457   5.3827   4.7213   32.323   9.5021   23.771   8.1873 8.552620 12.54283 
1 1 1   10   29   23 o   76.144   2.9858   60.994   4.2576   50.837   7.0760   66.758   5.3304   70.819   4.9958   81.468   3.2715 -10.64892 5.971641 
1 1 1   10   29   24 o   60.602   3.6155   37.422   4.0619   37.019   7.2324   37.608   4.9093   60.181   6.0089   61.024   4.0225 -0.8430786 7.231004 
1 1 1   10   29   25 o   41.002   4.9532   17.479   3.8044   18.383   6.3862   16.981   4.7365   41.297   8.0183   40.708   5.8177 0.5889969 9.906500 
1 1 1   10   29   26 o   59.959   3.5765   36.643   4.0251   37.052   7.0369   36.444   4.9072   59.983   5.8657   59.935   4.0938 0.4801941E-01 7.153004 
1 1 1   10   29   27 o   29.322   6.7953   6.2340   3.8837   16.054   8.9702   3.9686   4.3084   37.472   11.152   21.172   7.7675 16.30001 13.59059 
1 1 1   10   29   28 o   47.891   4.6106   25.331   3.8730   21.342   6.8187   27.230   4.7058   44.160   8.0159   51.621   4.5580 -7.461395 9.221171 
1 1 1   10   29   29 o   25.661   9.3906   0.0000   0.0000  ?   ?    6.4081   6.2937  ?   ?    25.661   9.3906      ?      ? 
1 1 1   10   29   30 o   23.221   5.9071   5.1683   3.7565   0.6667   6.1555   7.8397   4.7419   19.870   8.5536   26.572   8.1493 -6.701885 11.81423 
1 1 1   10   29   31 o   35.831   6.0039   14.804   4.2524   16.651   5.9266   12.844   6.1049   38.414   7.9801   33.248   8.9724 5.165260 12.00771 
1 1 1   10   29   32 o   45.802   6.1186   24.420   4.9880   22.021   9.0021   25.482   5.9919   42.548   10.604   49.057   6.1070 -6.509533 12.23726 
1 1 1   10   29   33 o   63.973   3.9950   43.179   5.0708   44.110   7.6961   42.465   6.7408   64.373   5.9777   63.573   5.3016 0.7994041 7.990014 
1 1 1   10   29   34 o   46.413   6.4024   25.376   5.6717   22.517   7.4054   29.433   8.8212   43.420   8.8346   49.407   9.2689 -5.987598 12.80482 
1 1 1   10   29   35 o   35.753   7.2090   17.812   5.5645   11.210   10.574   20.341   6.5438   29.973   11.880   41.532   8.1691 -11.55881 14.41793 
1 1 1   10   29   36 o   26.100   7.5364   6.4700   6.7663  -1.4896   10.422   12.269   8.8960   21.974   10.138   30.227   11.154 -8.253284 15.07289 
1 1 1   10   29   37 o   27.692   7.7417   9.9608   6.6337   5.1236   9.8264   14.011   8.9920   24.379   10.653   31.005   11.236 -6.625097 15.48340 
1 1 1   10   29   38 o   38.190   8.2842   22.017   6.9394   27.780   10.658   17.775   9.1431   42.334   12.023   34.046   11.400 8.287796 16.56832 
1 1 1   10   29   39 o   37.436   7.8638   21.082   6.8358   12.593   9.3787   30.701   9.9843   28.849   11.256   46.024   10.984 -17.17456 15.72752 
1 1 1   10   29   40 o   25.761   7.6798   8.5449   6.7378   6.3534   9.0576   11.260   10.082   24.029   10.360   27.493   11.339 -3.463093 15.35951 
1 1 1   10   30    0 o   77.641   2.4426   60.544   3.7692   63.687   5.5491   57.852   5.1358   79.508   3.5043   75.773   3.4037 0.000000 0.000000 
1 1 1   10   30    1 o  194.009   1.5662  376.617   5.9822  378.466   9.3312  375.327   7.7947  194.390   2.4001  193.627   2.0128 0.7628326 3.132408 
1 1 1   10   30    2 o  128.634   1.3978  165.643   3.5959  166.769   5.0899  164.520   5.0809  129.071   1.9717  128.197   1.9817 0.8740540 2.795514 
1 1 1   10   30    3 f  105.524   1.6349  111.636   3.3835  112.127   4.3802  110.908   5.3276  105.828   2.0695  105.220   2.5317 0.6078720 3.269881 
1 1 1   10   30    4 o  126.500   1.4681  160.344   3.7102  163.481   5.1586  156.982   5.3403  127.787   2.0184  125.213   2.1325 2.573822 2.936250 
1 1 1   10   30    5 o  198.891   1.6790  396.931   6.6458  388.556   9.8434  403.946   9.0091  196.943   2.4990  200.840   2.2429 -3.897064 3.357928 
1 1 1   10   30    6 o   87.965   2.1330   76.938   3.3568   76.149   3.9372   79.036   6.4235   87.198   2.2576   88.732   3.6196 -1.533401 4.265971 
1 1 1   10   30    7 o  151.583   1.4431  230.361   4.3473  227.320   6.5013  232.821   5.8467  150.665   2.1575  152.500   1.9169 -1.834656 2.886119 
1 1 1   10   30    8 o   65.800   3.3868   45.773   3.8529   39.216   7.3991   48.212   4.5131   62.280   5.9402   69.320   3.2553 -7.040531 6.773689 
1 1 1   10   30    9 o  133.273   2.0002  177.157   5.1173  181.337   8.5787  174.847   6.3760  134.441   3.1905  132.105   2.4132 2.334991 4.000362 
1 1 1   10   30   10 o  108.320   3.0273  111.424   5.1306  128.955   12.217  107.670   5.6533  113.005   5.4054  103.635   2.7275 9.370865 6.054593 
1 1 1   10   30   11 o   84.164   2.6031   71.365   4.2000   70.472   6.9989   71.868   5.2505   83.694   4.1812   84.634   3.1019 -0.9396210 5.206194 
1 1 1   10   30   12 o  164.001   2.1448  268.861   7.0045  279.703   10.483  260.118   9.4145  166.958   3.1395  161.044   2.9230 5.914734 4.289529 
1 1 1   10   30   13 o   20.311   5.6445   2.3662   3.4556  -1.5381   5.9538   4.3496   4.2435   18.636   8.2145   21.986   7.7436 -3.350325 11.28897 
1 1 1   10   30   14 o  180.942   1.9843  326.138   6.8741  335.409   11.606  321.128   8.5315  182.847   3.1738  179.038   2.3826 3.809448 3.968563 
1 1 1   10   30   15 o   52.221   3.7621   27.995   3.4617   26.606   6.6435   28.513   4.0558   51.186   6.4895   53.256   3.8078 -2.069344 7.524188 
1 1 1   10   30   16 o  145.588   2.1676  212.943   6.2424  211.969   9.5500  213.671   8.2484  145.252   3.2874  145.923   2.8263 -0.6704102 4.335286 
1 1 1   10   30   17 o   35.601   5.6238   12.099   3.8333   19.963   6.5932   8.0840   4.7115   43.469   7.8732   27.734   8.0325 15.73468 11.24762 
1 1 1   10   30   18 o   98.603   2.4519   99.881   4.5957   90.500   7.6136  105.257   5.7642   94.792   4.0160  102.414   2.8142 -7.622696 4.903815 
1 1 1   10   30   19 o   67.530   3.1795   47.562   4.0278   41.351   6.7642   50.973   5.0136   63.876   5.2948   71.184   3.5216 -7.308235 6.359008 
1 1 1   10   30   20 o   79.187   3.8766   69.587   4.8814   53.723   10.205   74.294   5.5586   72.403   7.0470   85.970   3.2329 -13.56670 7.753159 
1 1 1   10   30   21 o   86.458   2.7839   75.432   4.5179   75.132   7.8802   75.579   5.5141   86.208   4.5704   86.707   3.1797 -0.4984589 5.567718 
1 1 1   10   30   22 o   92.779   2.6688   86.741   4.6528   86.878   8.1098   86.674   5.6807   92.705   4.3740   92.852   3.0590 -0.1471176 5.337526 
1 1 1   10   30   23 o   24.786   6.2304   5.6794   3.7062   5.6100   6.5818   5.7117   4.4847   25.637   9.5671   23.935   7.9838 1.701426 12.46075 
1 1 1   10   30   24 o   32.710   6.0154   10.356   3.8716   16.999   6.7964   7.1652   4.7106   39.344   8.8517   26.077   8.1478 13.26687 12.03081 
1 1 1   10   30   25 o   43.370   4.8141   20.109   3.8105   19.007   6.5198   20.681   4.6959   41.802   8.0872   44.938   5.2249 -3.136852 9.628168 
1 1 1   10   30   26 o   21.614   8.5847   0.0000   0.0000  ?   ?    3.1223   5.5319  ?   ?    21.614   8.5847      ?      ? 
1 1 1   10   30   27 o   30.940   6.8408   6.6959   3.8939   19.384   9.4874   4.1256   4.2702   40.624   11.282   21.257   7.7393 19.36647 13.68154 
1 1 1   10   30   28 o   23.799   6.2175   5.2780   3.8482   5.4190   6.2010   5.1898   4.9074   24.471   9.2516   23.128   8.3089 1.342388 12.43498 
1 1 1   10   30   29 o   21.119   5.8916   2.5706   3.6001   6.0662   6.0342   0.6387   4.4860   24.883   9.1853   17.354   7.3807 7.528389 11.78324 
1 1 1   10   30   30 o   65.401   3.4085   43.106   4.3270   49.275   7.2051   39.625   5.4116   68.756   5.2396   62.046   4.3610 6.710304 6.816991 
1 1 1   10   30   31 o   89.436   3.5070   84.649   5.3672   79.857   10.679   86.269   6.2083   86.813   6.1503   92.060   3.3719 -5.247612 7.013975 
1 1 1   10   30   32 o   75.318   3.9929   56.520   5.5756   69.576   10.377   51.221   6.6110   80.454   6.4489   70.181   4.7100 10.27306 7.985765 
1 1 1   10   30   33 o   41.297   5.9890   19.992   4.7486   21.617   7.1964   18.740   6.3198   42.602   8.7466   39.993   8.1836 2.609264 11.97804 
1 1 1   10   30   34 o   35.252   7.1330   16.565   5.1273   13.397   10.106   17.663   5.9500   31.710   11.850   38.793   7.9427 -7.082867 14.26603 
1 1 1   10   30   35 o   66.300   4.9966   0.0000   0.0000  ?   ?    46.783   6.6255  ?   ?    66.300   4.9966      ?      ? 
1 1 1   10   30   36 o   23.341   7.2216   3.9215   6.3977   4.9739   9.3495   2.9948   8.7733   24.116   10.463   22.566   9.9561 1.549572 14.44321 
1 1 1   10   30   37 o   41.440   8.1726   26.144   7.2676   19.976   10.265   32.341   10.290   35.239   12.079   47.641   11.012 -12.40188 16.34517 
1 1 1   10   30   38 o   17.757   6.0452  -7.9125   6.3785  -1.9513   9.1632 -13.5162   8.8842   19.858   9.2933   15.656   7.7339 4.202343 12.09046 
1 1 1   10   30   39 o   32.025   8.2113   16.555   6.7898   17.264   9.7430   15.885   9.4673   32.556   11.706   31.494   11.518 1.062201 16.42267 
1 1 1   10   30   40 o   23.754   10.268   7.9857   8.9406   7.9857   8.9406  ?   ?    23.754   10.268  ?   ?       ?      ? 
1 1 1   10   31    0 o  240.700   2.1905  579.855   10.526  592.547   15.364  568.627   14.451  243.171   3.1603  238.229   3.0341 0.000000 0.000000 
1 1 1   10   31    1 o   82.101   1.9110   67.782   3.0837   66.335   4.8027   68.797   4.0223   81.335   2.9524   82.867   2.4270 -1.532448 3.821909 
1 1 1   10   31    2 o  116.219   1.4423  135.159   3.3510  132.513   4.6541  138.006   4.8286  115.040   2.0228  117.397   2.0565 -2.357445 2.884651 
1 1 1   10   31    3 o   58.776   2.3529   34.432   2.7233   33.375   3.5294   35.987   4.2813   57.685   3.0593   59.867   3.5756 -2.182568 4.705762 
1 1 1   10   31    4 o   69.372   1.8707   48.241   2.5940   46.117   3.6541   50.398   3.6829   67.830   2.6936   70.914   2.5967 -3.084496 3.741429 
1 1 1   10   31    5 o  144.264   1.5979  209.332   4.4781  204.804   7.2124  212.172   5.7126  142.960   2.5225  145.569   1.9622 -2.609116 3.195803 
1 1 1   10   31    6 f  129.577   1.7966  167.096   4.2572  165.400   5.0674  171.163   7.8486  128.524   1.9714  130.630   3.0041 -2.106705 3.593218 
1 1 1   10   31    7 o   94.649   1.5568   89.259   2.9196   93.102   4.4831   86.430   3.8473   96.399   2.3253   92.899   2.0707 3.500618 3.113627 
1 1 1   10   31    8 f  151.766   1.9077  230.980   5.5717  230.669   9.2310  231.158   6.9883  151.633   3.0439  151.898   2.3003 -0.2654114 3.815317 
1 1 1   10   31    9 o   67.454   2.8317   45.948   3.6910   44.978   6.0231   46.531   4.6708   66.832   4.5061   68.076   3.4306 -1.243668 5.663405 
1 1 1   10   31   10 o  136.642   2.4003  186.712   5.6921  188.841   11.375  186.001   6.5745  137.033   4.1503  136.252   2.4126 0.7805939 4.800607 
1 1 1   10   31   11 o   59.390   3.2687   35.444   3.6960   35.732   6.2839   35.291   4.5701   59.513   5.2794   59.266   3.8555 0.2466850 6.537386 
1 1 1   10   31   12 o   53.438   3.6564   28.095   3.7149   31.108   6.4673   26.612   4.5384   55.458   5.8309   51.418   4.4132 4.039734 7.312716 
1 1 1   10   31   13 o   67.494   4.6062   48.489   4.5254   43.120   11.017   49.578   4.9634   64.749   8.5078   70.239   3.5332 -5.490044 9.212312 
1 1 1   10   31   14 o   38.789   5.3614   15.113   4.0392   21.278   6.3340   10.888   5.2438   45.651   6.9375   31.928   8.1762 13.72231 10.72280 
1 1 1   10   31   15 o   29.936   6.0059   9.8261   3.9340   5.3657   6.3057   12.669   5.0337   25.345   9.3829   34.527   7.4995 -9.181854 12.01175 
1 1 1   10   31   16 o   80.278   2.8398   64.527   4.3906   66.315   7.3100   63.518   5.4914   81.069   4.5085   79.488   3.4542 1.581261 5.679650 
1 1 1   10   31   17 o   49.028   4.5503   24.438   4.4427   25.278   6.6399   23.757   5.9779   49.752   6.6730   48.303   6.1880 1.449684 9.100533 
1 1 1   10   31   18 o   82.923   3.1714   0.0000   0.0000  ?   ?    69.105   5.2596  ?   ?    82.923   3.1714      ?      ? 
1 1 1   10   31   19 o   88.932   3.2263   76.902   4.7009   85.327   10.415   74.746   5.2681   91.614   5.6842   86.249   3.0540 5.365158 6.452690 
1 1 1   10   31   20 o   65.901   3.6452   43.940   4.7544   44.896   7.3006   43.235   6.2650   66.458   5.4927   65.343   4.7939 1.114517 7.290455 
1 1 1   10   31   21 o   71.159   3.0751   51.028   4.1365   51.796   7.1464   50.641   5.0726   71.431   5.0023   70.888   3.5779 0.5425186 6.150183 
1 1 1   10   31   22 o   46.322   4.6577   23.863   3.8154   18.233   6.4250   26.930   4.7421   41.132   8.0987   51.512   4.6029 -10.37975 9.315326 
1 1 1   10   31   23 o   27.619   5.7525   8.7111   3.6012   3.3119   6.3502   11.271   4.3722   22.894   9.1621   32.344   6.9585 -9.449923 11.50500 
1 1 1   10   31   24 o   30.258   5.2888   11.150   3.6132   1.9383   6.3241   15.614   4.4025   21.557   8.9421   38.960   5.6501 -17.40348 10.57752 
1 1 1   10   31   25 o   35.294   5.6026   13.436   3.7134   14.503   6.3394   12.879   4.5818   36.035   8.8489   34.552   6.8742 1.483425 11.20529 
1 1 1   10   31   26 o   53.416   4.8739   28.635   4.0247   32.242   9.5757   27.861   4.4356   54.555   8.7762   52.278   4.2423 2.277626 9.747761 
1 1 1   10   31   27 o   29.036   6.0945   9.5386   3.7656   8.5862   6.0979   10.126   4.7875   27.989   9.3096   30.084   7.8678 -2.094858 12.18900 
1 1 1   10   31   28 o   27.630   6.5480   8.3023   4.2768   7.0262   5.8675   9.7488   6.2468   25.888   9.1067   29.371   9.4112 -3.482777 13.09595 
1 1 1   10   31   29 o   68.461   3.3074   47.736   4.3600   51.311   7.3218   45.772   5.4271   70.135   5.2198   66.788   4.0630 3.346992 6.614711 
1 1 1   10   31   30 o   22.723   5.7539   5.0093   3.8452  -6.7392   8.1614   8.3612   4.3593   18.211   8.5747   27.236   7.6750 -9.024841 11.50788 
1 1 1   10   31   31 o   57.679   4.8190   34.906   5.0182   38.943   9.5490   33.365   5.8983   58.983   8.0947   56.374   5.2314 2.608418 9.638065 
1 1 1   10   31   32 o   56.354   4.7162   33.142   4.7291   38.697   9.2931   31.201   5.4935   58.332   7.9657   54.377   5.0514 3.955338 9.432325 
1 1 1   10   31   33 o   18.050   5.9507  -3.2932   4.3944   0.0677   8.9898  -4.3484   5.0372   21.819   9.8172   14.281   6.7279 7.537342 11.90135 
1 1 1   10   31   34 o   25.669   9.2420   0.0000   0.0000  ?   ?    7.8190   6.0744  ?   ?    25.669   9.2420      ?      ? 
1 1 1   10   31   35 o   34.341   6.7905   17.486   5.3107   8.5348   9.8296   21.176   6.3111   26.685   11.114   41.998   7.8056 -15.31251 13.58097 
1 1 1   10   31   36 o   34.414   8.1773   18.111   6.8837   12.843   9.5092   23.911   9.9779   29.366   11.360   39.461   11.766 -10.09467 16.35461 
1 1 1   10   31   37 o   29.033   7.8663   12.012   6.7825   18.189   9.5964   5.8465   9.5874   33.864   11.672   24.202   10.549 9.662132 15.73256 
1 1 1   10   31   38 o   19.124   6.3584  -3.5003   6.4032   0.5357   8.7091  -8.2493   9.4469   20.577   9.4004   17.671   8.5644 2.905891 12.71680 
1 1 1   10   31   39 o   18.329   6.2017  -3.9519   6.4942  -5.7409   9.3435  -2.2799   9.0327   17.819   8.6133   18.840   8.9250 -1.020248 12.40344 
1 1 1   10   32    0 o   81.432   2.5683   66.886   4.1620   66.060   5.9780   67.663   5.7980   80.927   3.7102   81.938   3.5524 0.000000 0.000000 
1 1 1   10   32    1 o   52.966   2.3789   28.168   2.5195   27.474   3.5602   28.865   3.5661   52.310   3.4030   53.623   3.3252 -1.312843 4.757874 
1 1 1   10   32    2 o  142.540   1.4064  203.351   4.0082  208.295   5.7492  198.676   5.5909  144.225   1.9932  140.856   1.9846 3.368713 2.812725 
1 1 1   10   32    3 o   47.372   2.5512   22.543   2.4168   22.054   3.4123   23.036   3.4234   46.854   3.6414   47.890   3.5742 -1.036152 5.102391 
1 1 1   10   32    4 o  120.824   1.4311  146.181   3.4573  146.496   4.9506  145.882   4.8302  120.949   2.0466  120.699   2.0009 0.2497787 2.862199 
1 1 1   10   32    5 o  127.738   1.4487  163.640   3.6953  154.780   5.2637  172.251   5.1890  124.317   2.1170  131.159   1.9781 -6.841141 2.897398 
1 1 1   10   32    6 o  188.508   1.4314  355.756   5.3952  358.732   7.7329  352.934   7.5311  189.274   2.0428  187.743   2.0057 1.531265 2.862823 
1 1 1   10   32    7 o  168.916   1.4393  285.634   4.7769  286.066   7.4926  285.337   6.2005  169.003   2.2167  168.829   1.8363 0.1740875 2.878526 
1 1 1   10   32    8 o  156.581   2.0130  246.220   6.2110  243.420   9.6176  248.223   8.1348  155.780   3.0869  157.381   2.5844 -1.601593 4.025955 
1 1 1   10   32    9 o  148.351   2.8355  222.475   6.3565  219.528   15.232  223.096   6.9947  147.481   5.1639  149.221   2.3437 -1.740097 5.670929 
1 1 1   10   32   10 o   94.518   2.3699   89.709   4.3482   89.829   7.0569   89.635   5.5207   94.519   3.7331   94.517   2.9205 0.1892090E-02 4.739712 
1 1 1   10   32   11 o   43.425   4.9218   19.219   4.2697   19.942   6.2212   18.575   5.8706   44.185   7.0400   42.664   6.8800 1.520893 9.843588 
1 1 1   10   32   12 o   71.499   3.5586   53.294   4.3755   48.483   8.6078   54.970   5.0808   69.046   6.2333   73.951   3.4353 -4.904655 7.117265 
1 1 1   10   32   13 o   64.558   3.2166   41.627   4.1037   44.719   6.3997   39.467   5.3479   66.540   4.8089   62.576   4.2731 3.964340 6.433124 
1 1 1   10   32   14 o   72.565   2.9437   52.826   4.0788   53.891   6.9108   52.256   5.0526   73.042   4.7307   72.088   3.5045 0.9533310 5.887357 
1 1 1   10   32   15 o   17.948   6.0039  -4.9152   4.0053  -4.4556   9.9497  -5.0041   4.3755   22.687   10.261   13.209   6.2367 9.478095 12.00789 
1 1 1   10   32   16 o   46.622   4.9389   26.100   3.8357   14.559   6.5150   32.223   4.7452   36.725   8.9413   56.519   4.1979 -19.79407 9.877737 
1 1 1   10   32   17 o   93.118   3.0940   84.163   4.9402   94.256   10.285   81.136   5.6325   96.385   5.3355   89.850   3.1344 6.535744 6.188002 
1 1 1   10   32   18 o   63.458   3.3313   42.015   4.0161   36.276   6.5532   45.467   5.0825   59.746   5.4842   67.170   3.7833 -7.424088 6.662535 
1 1 1   10   32   19 o  140.046   2.1258  194.831   5.6604  204.652   9.7472  189.834   6.9530  142.569   3.4184  137.523   2.5279 5.046219 4.251596 
1 1 1   10   32   20 o   41.891   4.5923   17.298   3.6824   20.615   6.3909   15.649   4.5054   44.651   7.1565   39.131   5.7569 5.520172 9.184638 
1 1 1   10   32   21 o  153.744   2.0767  240.054   6.0934  230.772   10.180  245.236   7.6065  151.248   3.3654  156.241   2.4342 -4.993103 4.153471 
1 1 1   10   32   22 o   73.511   2.8907   54.908   4.0661   54.558   6.8087   55.102   5.0693   73.173   4.6525   73.850   3.4321 -0.6774445 5.781457 
1 1 1   10   32   23 o   76.912   2.8468   59.417   4.1436   61.974   7.1871   58.144   5.0713   77.962   4.6093   75.862   3.3425 2.100067 5.693688 
1 1 1   10   32   24 o  115.160   2.2113  132.671   4.8269  138.025   8.3432  129.977   5.9179  116.712   3.5743  113.608   2.6045 3.104347 4.422541 
1 1 1   10   32   25 o   32.525   5.4665   11.465   3.3082   12.187   5.9541   11.142   3.9789   32.905   8.8524   32.145   6.4161 0.7599373 10.93309 
1 1 1   10   32   26 f   63.325   4.4744   39.091   5.2199   50.942   9.9256   34.561   6.1371   68.969   7.1957   57.681   5.3199 11.28864 8.948709 
1 1 1   10   32   27 o   36.499   5.7455   14.905   4.1137   18.961   6.0295   11.374   5.6267   41.426   7.5579   31.573   8.6558 9.852379 11.49103 
1 1 1   10   32   28 o   27.203   6.6268   8.0372   4.4014   6.1146   5.9962   10.283   6.4812   24.669   9.1463   29.737   9.5920 -5.068005 13.25370 
1 1 1   10   32   29 f   18.606   5.8818  -2.1586   4.7248  -9.0236   7.7496   1.9029   5.9608   16.712   8.0231   20.501   8.6030 -3.789286 11.76357 
1 1 1   10   32   30 o   30.868   6.5011   10.242   3.7464   13.734   8.0920   9.2900   4.2267   33.196   10.719   28.540   7.3595 4.656996 13.00219 
1 1 1   10   32   31 o   47.537   6.1192   29.378   5.2000   17.886   8.5590   36.102   6.5468   36.973   10.864   58.100   5.6341 -21.12620 12.23847 
1 1 1   10   32   32 o   23.015   6.6888   4.2443   4.5532   5.6142   8.5619   3.7041   5.3765   25.039   10.397   20.992   8.4182 4.047400 13.37750 
1 1 1   10   32   33 o   21.396   8.2184   0.0000   0.0000  ?   ?    4.5715   4.9577  ?   ?    21.396   8.2184      ?      ? 
1 1 1   10   32   34 o   17.872   7.8035   0.0000   0.0000  ?   ?    0.8880   5.2650  ?   ?    17.872   7.8035      ?      ? 
1 1 1   10   32   35 o   38.077   8.8813   0.0000   0.0000  ?   ?    18.709   6.6459  ?   ?    38.077   8.8813      ?      ? 
1 1 1   10   32   36 o   32.397   11.512   0.0000   0.0000  ?   ?    16.460   9.3971  ?   ?    32.397   11.512      ?      ? 
1 1 1   10   32   37 o   35.491   8.1449   19.889   6.8839   25.861   9.8984   14.294   9.5800   40.915   11.577   30.067   11.460 10.84711 16.28985 
1 1 1   10   32   38 o   22.316   7.0313   4.2897   6.3603   1.4352   8.5538   7.8195   9.5118   20.325   9.2980   24.307   10.550 -3.982029 14.06264 
1 1 1   10   33    0 o  358.519   2.8139  1289.09   20.170  1277.10   28.367  1301.35   28.685  356.833   3.9760  360.205   3.9829 0.000000 0.000000 
1 1 1   10   33    1 o  270.086   1.6665  730.561   9.0002  745.272   12.872  716.489   12.589  272.745   2.3597  267.427   2.3537 5.317352 3.332917 
1 1 1   10   33    2 o  238.255   1.7317  566.331   8.0624  557.449   10.315  580.275   12.925  235.914   2.1863  240.597   2.6860 -4.682953 3.463307 
1 1 1   10   33    3 f  135.923   1.4318  184.967   3.8917  182.607   5.4445  187.431   5.5649  135.037   2.0159  136.807   2.0339 -1.770126 2.863658 
1 1 1   10   33    4 o   14.309   4.3491  -0.3203   2.2706  -1.2391   3.2677   0.5375   3.1574   13.477   5.9952   15.142   6.3021 -1.665737 8.698210 
1 1 1   10   33    5 o  128.022   1.4255  164.145   3.6494  167.877   5.1809  160.470   5.1414  129.468   2.0008  126.577   2.0309 2.891647 2.850971 
1 1 1   10   33    6 o  141.127   1.4114  199.451   3.9834  202.723   5.6836  196.291   5.5843  142.265   1.9976  139.990   1.9945 2.274765 2.822840 
1 1 1   10   33    7 o  102.226   1.5352  104.558   3.1057  105.774   4.7626  103.659   4.0964  102.728   2.3181  101.724   2.0135 1.003586 3.070457 
1 1 1   10   33    8 o  103.741   2.2558  107.532   4.5170  110.271   7.4782  105.959   5.6677  104.717   3.5707  102.765   2.7576 1.952324 4.511531 
1 1 1   10   33    9 o   72.476   2.7609   53.405   3.9482   49.051   5.9462   56.838   5.2800   69.762   4.2618   75.190   3.5111 -5.428268 5.521863 
1 1 1   10   33   10 o   91.661   2.6021   85.047   4.7394   77.289   6.8813   92.049   6.5370   87.622   3.9267   95.701   3.4153 -8.079018 5.204176 
1 1 1   10   33   11 o   24.082   6.1417   5.0979   3.8446   2.8967   6.0019   6.6295   5.0066   22.409   8.9289   25.756   8.4355 -3.347467 12.28342 
1 1 1   10   33   12 o   78.535   2.7354   60.920   4.1530   66.683   6.9438   57.710   5.1820   81.311   4.2699   75.758   3.4201 5.552086 5.470755 
1 1 1   10   33   13 o   66.418   3.1554   44.839   3.9760   43.589   6.7446   45.505   4.9223   65.599   5.1407   67.238   3.6604 -1.638634 6.310740 
1 1 1   10   33   14 o   47.480   5.1611   23.489   4.1372   23.462   8.1567   23.499   4.8005   46.783   9.0402   48.177   4.9822 -1.394699 10.32221 
1 1 1   10   33   15 o   87.995   2.9915   75.354   4.6297   84.078   9.2695   72.455   5.3440   91.087   5.0883   84.903   3.1471 6.183296 5.982910 
1 1 1   10   33   16 o   67.093   3.9710   46.883   4.4206   43.775   9.2051   47.815   5.0398   65.287   7.0497   68.899   3.6574 -3.611641 7.941982 
1 1 1   10   33   17 o   59.187   5.0143   37.515   4.3780   33.834   10.485   38.293   4.8182   56.768   9.2349   61.606   3.9105 -4.838356 10.02869 
1 1 1   10   33   18 o   27.679   6.3366   8.6019   4.0686  -1.5938   9.6050   10.831   4.4915   23.583   10.409   31.774   7.2286 -8.190613 12.67318 
1 1 1   10   33   19 o   17.277   5.4671  -1.9749   3.8615  -1.4311   5.7839  -2.4123   5.1868   18.156   8.0375   16.398   7.4133 1.757849 10.93426 
1 1 1   10   33   20 f   58.810   3.5074   35.535   3.8606   34.664   6.7240   35.963   4.7152   58.048   5.7917   59.571   3.9576 -1.522762 7.014759 
1 1 1   10   33   21 o   72.881   2.9331   55.419   4.0714   48.586   6.6370   59.542   5.1554   68.988   4.8103   76.774   3.3575 -7.786499 5.866164 
1 1 1   10   33   22 o   33.327   5.7904   10.855   3.9744   19.950   6.5634   5.5894   4.9941   42.767   7.9703   23.887   8.4018 18.88020 11.58085 
1 1 1   10   33   23 o   45.025   4.1756   21.286   3.5219   20.245   6.0682   21.814   4.3248   43.883   6.9140   46.166   4.6840 -2.282646 8.351254 
1 1 1   10   33   24 o   41.038   4.8229   18.034   3.5727   18.032   6.3265   18.036   4.3291   40.283   8.1373   41.793   5.1793 -1.509758 9.645770 
1 1 1   10   33   25 o   38.717   6.7591   17.902   4.8866   15.007   9.6874   18.889   5.6594   35.278   11.734   42.157   6.7123 -6.878536 13.51818 
1 1 1   10   33   26 o   34.212   5.6971   13.546   3.7791   11.098   6.5149   14.788   4.6394   30.989   9.5619   37.434   6.1967 -6.445383 11.39421 
1 1 1   10   33   27 o   89.978   4.0858   85.371   6.6474   85.430   7.8964   85.228   12.316   91.044   4.3365   88.911   6.9260 2.133492 8.171592 
1 1 1   10   33   28 o   53.459   5.3900   30.778   4.6529   32.902   9.8085   30.161   5.2855   53.036   9.5995   53.881   4.9048 -0.8453178 10.77993 
1 1 1   10   33   29 o   14.894   5.0114  -5.2697   3.9383 -12.9541   7.6304  -2.4794   4.5980   14.998   7.3750   14.790   6.7872 0.2085018 10.02283 
1 1 1   10   33   30 o   25.957   6.8565   7.5849   4.7306   6.5464   7.8744   8.1713   5.9176   25.513   10.206   26.401   9.1590 -0.8881474 13.71304 
1 1 1   10   33   31 o   48.395   5.2161   24.166   4.6271   32.486   8.8910   21.075   5.4188   52.791   8.4210   44.000   6.1577 8.790451 10.43220 
1 1 1   10   33   32 o   48.037   5.5670   25.792   4.6343   29.811   8.9801   24.333   5.4104   48.718   9.5570   47.356   5.7124 1.362091 11.13410 
1 1 1   10   33   33 o   47.227   5.9407   0.0000   0.0000  ?   ?    24.664   5.6112  ?   ?    47.227   5.9407      ?      ? 
1 1 1   10   33   34 o   23.146   8.4114   0.0000   0.0000  ?   ?    6.4246   5.0420  ?   ?    23.146   8.4114      ?      ? 
1 1 1   10   33   35 o   34.086   9.1483   0.0000   0.0000  ?   ?    15.463   6.3683  ?   ?    34.086   9.1483      ?      ? 
1 1 1   10   33   36 o   19.012   8.4508   0.0000   0.0000  ?   ?    1.1262   6.4806  ?   ?    19.012   8.4508      ?      ? 
1 1 1   10   33   37 o   19.655   8.4326   0.0000   0.0000  ?   ?    3.1574   5.9465  ?   ?    19.655   8.4326      ?      ? 
1 1 1   10   34    0 o   17.945   7.5802   3.7343   4.0843   3.5238   8.9284   3.7900   4.5930   19.409   11.988   16.481   9.2799 0.000000 0.000000 
1 1 1   10   34    1 o  180.548   1.4520  326.559   5.2430  324.560   7.3751  328.600   7.4550  179.991   2.0487  181.106   2.0582 -1.115265 2.904049 
1 1 1   10   34    2 o   56.137   2.5407   31.245   2.8263   28.576   3.7032   34.968   4.3739   53.317   3.4728   58.958   3.7094 -5.640778 5.081344 
1 1 1   10   34    3 o  211.829   1.5134  449.290   6.4076  441.022   8.8779  458.279   9.2573  209.802   2.1158  213.857   2.1644 -4.055740 3.026720 
1 1 1   10   34    4 o  128.304   1.4423  164.916   3.7009  165.184   5.2264  164.647   5.2415  128.409   2.0350  128.199   2.0443 0.2101746 2.884532 
1 1 1   10   34    5 o  144.971   1.4321  210.328   4.1500  217.032   5.9904  204.142   5.7546  147.188   2.0349  142.753   2.0156 4.435516 2.864182 
1 1 1   10   34    6 o  170.618   1.4264  291.397   4.8653  300.444   6.9991  282.938   6.7680  173.178   2.0208  168.058   2.0136 5.120193 2.852731 
1 1 1   10   34    7 o  162.923   1.4447  266.544   4.6447  262.118   7.1466  269.781   6.1114  161.723   2.2095  164.122   1.8618 -2.398972 2.889364 
1 1 1   10   34    8 o   93.417   3.3383   83.773   4.6395   94.936   11.711   81.695   5.0529   96.613   6.0610   90.221   2.8003 6.392357 6.676599 
1 1 1   10   34    9 o  171.707   2.0564  296.780   6.9571  291.562   10.758  300.532   9.1209  170.344   3.1578  173.070   2.6350 -2.725815 4.112762 
1 1 1   10   34   10 o   51.264   4.1869   26.898   4.2550   30.769   5.9957   22.971   6.0394   55.071   5.4437   47.458   6.3629 7.612495 8.373761 
1 1 1   10   34   11 o   52.115   3.9079   29.035   3.8122   22.655   6.1867   32.940   4.8403   47.093   6.5687   57.138   4.2356 -10.04526 7.815872 
1 1 1   10   34   12 o   81.978   2.6898   67.780   4.3816   66.975   6.5583   68.429   5.8887   81.502   4.0234   82.453   3.5709 -0.9516754 5.379524 
1 1 1   10   34   13 o   27.992   6.5522   7.7555   3.9324   7.4224   7.8018   7.8690   4.5531   28.698   10.460   27.286   7.8942 1.412367 13.10450 
1 1 1   10   34   14 o   30.215   6.5913   8.8825   3.9302   11.337   7.9129   8.0789   4.5282   32.853   10.599   27.577   7.8388 5.276688 13.18257 
1 1 1   10   34   15 o  105.034   2.3191  108.749   4.6991  119.544   7.9049  102.849   5.8436  108.907   3.6292  101.162   2.8882 7.744919 4.638242 
1 1 1   10   34   16 o   35.050   6.3756   12.699   3.9026   14.369   8.4493   12.246   4.4001   36.158   10.836   33.942   6.7209 2.215874 12.75127 
1 1 1   10   34   17 o   73.969   4.1017   53.854   4.6196   59.679   11.227   52.666   5.0686   75.700   7.4153   72.237   3.5083 3.462547 8.203314 
1 1 1   10   34   18 o   50.931   3.8905   25.138   3.7883   31.718   6.6410   21.964   4.6124   55.481   5.9850   46.381   4.9724 9.100231 7.781028 
1 1 1   10   34   19 o   54.795   3.4578   27.817   3.4013   37.395   6.8198   24.646   3.9242   60.294   5.6555   49.296   3.9802 10.99761 6.915683 
1 1 1   10   34   20 o   41.740   6.0688   18.930   3.9475   18.951   9.1619   18.925   4.3744   40.506   11.019   42.973   5.0897 -2.466797 12.13753 
1 1 1   10   34   21 o   40.775   4.8108   17.403   3.5903   18.507   6.3138   16.875   4.3646   41.086   7.9680   40.464   5.3932 0.6220474 9.621632 
1 1 1   10   34   22 o   65.539   3.0473   44.258   3.8035   42.469   6.3699   45.249   4.7415   64.284   4.9545   66.794   3.5493 -2.509964 6.094641 
1 1 1   10   34   23 o   58.884   3.2305   33.927   3.5752   40.779   6.4645   30.908   4.2912   62.737   5.1521   55.030   3.8989 7.707550 6.461074 
1 1 1   10   34   24 o   46.249   4.7429   22.691   4.3842   23.846   6.2955   21.604   6.1092   47.418   6.6383   45.080   6.7760 2.338070 9.485828 
1 1 1   10   34   25 o   32.413   7.1624   11.924   4.8142   13.863   9.0131   11.150   5.6946   33.790   11.318   31.035   8.7806 2.755024 14.32485 
1 1 1   10   34   26 o   19.997   5.8413   2.1929   3.6726   2.3112   6.1694   2.1280   4.5708   21.103   8.7978   18.890   7.6866 2.212938 11.68269 
1 1 1   10   34   27 o   25.955   6.7104   6.7026   4.9840   0.2159   7.9525   10.899   6.3960   21.512   9.4865   30.398   9.4934 -8.886236 13.42081 
1 1 1   10   34   28 o   34.752   6.2100   15.525   4.2621   10.188   8.3010   17.436   4.9667   29.271   10.777   40.233   6.1725 -10.96201 12.41991 
1 1 1   10   34   29 o   21.884   6.1221   2.2986   4.7872  -8.4261   7.7712   8.8575   6.0773   16.562   7.9716   27.206   9.2939 -10.64342 12.24427 
1 1 1   10   34   30 f   62.758   4.1478   39.586   4.6412   49.651   9.2492   36.199   5.3656   66.782   6.9249   58.735   4.5676 8.046711 8.295663 
1 1 1   10   34   31 o   32.144   6.5756   13.353   4.2500   12.163   8.3884   13.765   4.9296   30.107   10.858   34.180   7.4194 -4.072063 13.15118 
1 1 1   10   34   32 o   20.371   8.2040   0.0000   0.0000  ?   ?    3.8038   5.1374  ?   ?    20.371   8.2040      ?      ? 
1 1 1   10   34   33 o   39.091   7.0168   0.0000   0.0000  ?   ?    18.061   5.2868  ?   ?    39.091   7.0168      ?      ? 
1 1 1   10   34   34 o   44.746   7.2398   0.0000   0.0000  ?   ?    23.600   6.4791  ?   ?    44.746   7.2398      ?      ? 
1 1 1   10   34   35 o   34.898   9.2885   0.0000   0.0000  ?   ?    16.471   6.5993  ?   ?    34.898   9.2885      ?      ? 
1 1 1   10   34   36 o   19.810   8.6562   0.0000   0.0000  ?   ?    2.8375   6.4890  ?   ?    19.810   8.6562      ?      ? 
1 1 1   10   35    0 o   70.357   4.1868   51.777   4.8112   49.439   10.019   52.477   5.4850   68.700   7.4456   72.013   3.8312 0.000000 0.000000 
1 1 1   10   35    1 o   24.391   4.6761   6.1404   2.4339   3.7593   3.3738   8.7244   3.5146   20.062   6.9200   28.720   6.2911 -8.657894 9.352242 
1 1 1   10   35    2 o   29.927   4.1632   9.3679   2.4287   6.2867   3.3689   12.702   3.5045   24.421   6.6989   35.433   4.9452 -11.01239 8.326476 
1 1 1   10   35    3 o   30.189   4.0923   9.5581   2.3817   9.5946   3.3456   9.5207   3.3912   30.258   5.7365   30.121   5.8378 0.1370621 8.184578 
1 1 1   10   35    4 o  133.741   1.4497  179.232   3.8778  178.859   5.4827  179.606   5.4854  133.601   2.0519  133.880   2.0486 -0.2789459 2.899492 
1 1 1   10   35    5 o   75.292   1.8743   56.883   2.8222   57.797   4.0021   55.978   3.9804   75.895   2.6366   74.688   2.6647 1.207108 3.748653 
1 1 1   10   35    6 o  142.527   1.7371  205.077   4.8770  195.533   7.4835  212.122   6.4300  139.585   2.6806  145.468   2.2101 -5.883316 3.474231 
1 1 1   10   35    7 o   98.249   1.6362   96.333   3.2003  101.327   4.8054   92.353   4.2901  100.518   2.3903   95.980   2.2349 4.537224 3.272344 
1 1 1   10   35    8 o   25.349   6.7939   4.6611   4.0367   6.4638   8.8602   4.1889   4.5347   28.711   10.999   21.987   7.9784 6.723927 13.58771 
1 1 1   10   35    9 o   90.249   2.4350   81.480   4.2768   83.970   6.9418   79.957   5.4298   91.293   3.8019   89.204   3.0434 2.088326 4.870039 
1 1 1   10   35   10 o   75.149   3.1441   57.083   4.7244   57.760   6.6332   56.387   6.7304   75.611   4.3864   74.686   4.5058 0.9250031 6.288278 
1 1 1   10   35   11 o   83.292   2.5664   71.809   4.1185   61.593   6.4946   78.679   5.3264   78.106   4.1576   88.478   3.0100 -10.37241 5.132792 
1 1 1   10   35   12 o   27.400   6.4293   5.7578   3.7746   12.443   7.5200   3.5063   4.3641   33.960   10.232   20.839   7.7876 13.12119 12.85860 
1 1 1   10   35   13 o   45.042   4.2966   21.233   3.6467   19.265   6.1381   22.307   4.5336   43.202   7.1038   46.882   4.8350 -3.679981 8.593141 
1 1 1   10   35   14 o   15.849   5.1499  -3.3052   3.6720  -5.3007   5.9665  -2.0885   4.6588   16.047   7.5055   15.652   7.0536 0.3943777 10.29978 
1 1 1   10   35   15 o   35.880   5.3679   14.240   3.6226   11.917   6.1403   15.481   4.4866   32.921   9.0497   38.839   5.7758 -5.917686 10.73577 
1 1 1   10   35   16 o   68.754   4.2836   46.249   4.4686   52.803   10.970   44.946   4.8929   70.854   7.7411   66.655   3.6703 4.199570 8.567132 
1 1 1   10   35   17 o   42.669   4.4947   18.229   3.6142   20.801   6.4348   17.043   4.3683   44.577   7.2177   40.761   5.3585 3.816082 8.989380 
1 1 1   10   35   18 o   89.888   3.3404   85.811   5.4971   73.756   9.6052   91.682   6.7035   84.588   5.6776   95.188   3.5212 -10.59997 6.680869 
1 1 1   10   35   19 o   31.436   5.6674   10.035   3.5001   14.958   5.9327   7.4070   4.3350   36.734   8.2740   26.139   7.7472 10.59502 11.33488 
1 1 1   10   35   20 o   31.390   5.8521   9.6917   3.5105   15.132   6.5033   7.4545   4.1702   36.638   8.9415   26.143   7.5522 10.49426 11.70412 
1 1 1   10   35   21 o   30.865   5.0409   6.7767   3.5698   21.731   6.4310   0.1166   4.2917   45.161   7.1202   16.569   7.1376 28.59132 10.08181 
1 1 1   10   35   22 f   27.030   6.0231   8.0836   3.5957   8.0795   5.6727   8.0865   4.6489   27.115   8.9792   26.946   8.0303 0.1690464 12.04624 
1 1 1   10   35   23 o   27.779   7.0106   6.7044   4.5084   13.105   8.7566   4.3959   5.2590   33.259   11.156   22.298   8.4935 10.96140 14.02127 
1 1 1   10   35   24 o   64.603   3.4118   43.012   4.3603   34.987   5.9231   52.505   6.4425   57.926   5.1127   71.281   4.5191 -13.35508 6.823611 
1 1 1   10   35   25 o   44.806   6.0500   22.072   4.4566   23.953   9.4280   21.531   5.0572   44.315   10.735   45.297   5.5822 -0.9821243 12.09996 
1 1 1   10   35   26 o   67.500   4.2858   47.825   5.6387   52.340   9.2047   45.113   7.1340   69.600   6.6126   65.400   5.4541 4.199898 8.571675 
1 1 1   10   35   27 o   27.659   6.0505   9.7935   4.1294   1.4450   7.9310   12.899   4.8368   21.847   9.5579   33.471   7.4215 -11.62444 12.10092 
1 1 1   10   35   28 o   59.764   4.3655   34.008   4.8596   54.594   9.1337   25.880   5.7393   70.558   6.4725   48.971   5.8599 21.58722 8.731060 
1 1 1   10   35   29 o   26.121   6.7180   6.5308   4.1265   12.673   8.1019   4.3794   4.7950   31.085   10.723   21.157   8.0953 9.927584 13.43593 
1 1 1   10   35   30 o   36.153   6.2419   17.504   4.4107   12.607   8.3246   19.415   5.2007   30.406   10.832   41.900   6.2061 -11.49413 12.48376 
1 1 1   10   35   31 o   35.005   6.7168   15.296   4.4313   18.917   8.5788   13.979   5.1751   36.200   10.933   33.809   7.8056 2.390579 13.43357 
1 1 1   10   35   32 o   53.874   5.2474   0.0000   0.0000  ?   ?    31.671   5.6539  ?   ?    53.874   5.2474      ?      ? 
1 1 1   10   35   33 o   16.399   7.3817   0.0000   0.0000  ?   ?   -0.4148   5.0875  ?   ?    16.399   7.3817      ?      ? 
1 1 1   10   35   34 o   48.182   7.1865   0.0000   0.0000  ?   ?    27.472   6.9252  ?   ?    48.182   7.1865      ?      ? 
1 1 1   10   35   35 o   21.147   8.8738   0.0000   0.0000  ?   ?    4.7494   6.3417  ?   ?    21.147   8.8738      ?      ? 
1 1 1   10   36    0 o   26.667   6.9464   9.7802   3.5449   7.6139   5.0710   11.850   4.9574   22.597   10.352   30.738   9.2658 0.000000 0.000000 
1 1 1   10   36    1 o   71.683   2.2569   51.877   3.1486   52.645   4.0309   50.674   5.0428   72.412   2.7833   70.954   3.5536 1.457680 4.513834 
1 1 1   10   36    2 o   72.363   1.9657   52.555   2.8432   55.182   4.0608   50.029   3.9820   74.140   2.7386   70.585   2.8207 3.554718 3.931450 
1 1 1   10   36    3 o  123.334   1.5407  152.096   3.7828  148.596   5.0834  156.439   5.6627  121.761   2.0874  124.907   2.2667 -3.146431 3.081485 
1 1 1   10   36    4 o   53.330   2.5628   28.755   2.7108   29.646   3.6413   27.648   4.0601   54.287   3.3538   52.373   3.8761 1.913929 5.125612 
1 1 1   10   36    5 o  190.778   1.5528  365.524   5.9022  372.600   8.0482  357.290   8.6818  192.803   2.0872  188.753   2.2998 4.049728 3.105678 
1 1 1   10   36    6 o   38.989   4.1304   16.727   2.8683   12.787   4.7896   18.929   3.5815   34.672   7.1513   43.305   4.1352 -8.632954 8.260748 
1 1 1   10   36    7 o  111.931   1.5127  125.809   3.3533  124.151   5.0942  127.076   4.4545  111.259   2.2893  112.604   1.9780 -1.345078 3.025456 
1 1 1   10   36    8 o  171.410   1.9747  297.251   6.4990  287.522   10.733  302.884   8.1663  169.066   3.1742  173.754   2.3499 -4.688370 3.949372 
1 1 1   10   36    9 o   82.171   2.7798   67.864   4.5465   59.088   6.2272   77.882   6.6533   76.479   4.0712   87.864   3.7861 -11.38476 5.559628 
1 1 1   10   36   10 o  141.442   2.4113  194.933   5.8303  214.559   12.150  189.061   6.6455  145.649   4.1708  137.236   2.4212 8.413528 4.822671 
1 1 1   10   36   11 o   71.879   2.9028   53.368   3.9635   48.604   6.5801   56.081   4.9653   69.163   4.7569   74.595   3.3282 -5.431641 5.805607 
1 1 1   10   36   12 o  104.630   2.3218  110.660   4.6592  109.428   7.7562  111.356   5.8279  104.048   3.7272  105.213   2.7696 -1.164856 4.643597 
1 1 1   10   36   13 f   95.218   2.3584   92.503   4.3306   87.627   7.0344   95.478   5.4954   93.049   3.7799   97.386   2.8214 -4.336754 4.716836 
1 1 1   10   36   14 o   78.182   2.6383   60.725   3.9779   66.179   6.6837   57.734   4.9500   80.740   4.1390   75.625   3.2727 5.114922 5.276592 
1 1 1   10   36   15 o   87.383   2.5456   75.102   4.2270   84.138   7.3828   70.696   5.1557   91.046   4.0544   83.719   3.0792 7.326775 5.091157 
1 1 1   10   36   16 o   74.065   4.1707   58.361   5.0485   53.742   10.648   59.700   5.7340   71.388   7.4579   76.742   3.7359 -5.353951 8.341322 
1 1 1   10   36   17 o   55.939   3.6457   32.334   3.8260   31.665   6.6349   32.667   4.6830   55.230   6.0066   56.647   4.1335 -1.416729 7.291435 
1 1 1   10   36   18 o  107.542   2.5518  117.987   5.4456  101.845   7.7347  133.852   7.6682  100.095   3.8637  114.989   3.3343 -14.89429 5.103528 
1 1 1   10   36   19 o   76.701   2.8066   59.422   4.0959   61.951   7.0211   58.117   5.0430   77.702   4.5180   75.700   3.3309 2.002205 5.613121 
1 1 1   10   36   20 o   71.153   3.6334   52.323   4.6609   52.867   8.7270   52.106   5.5131   70.859   6.1580   71.446   3.8582 -0.5869980 7.266787 
1 1 1   10   36   21 o   41.920   4.8835   18.925   3.9832   21.665   5.7709   16.432   5.5047   45.276   6.3730   38.563   7.4013 6.713032 9.766965 
1 1 1   10   36   22 o   30.757   5.9124   11.046   3.8451   7.8389   5.6459   13.821   5.2513   26.563   8.9579   34.950   7.7189 -8.387030 11.82483 
1 1 1   10   36   23 o   52.679   3.9574   27.675   4.0444   35.431   6.8116   23.452   5.0263   57.969   5.8753   47.389   5.3033 10.57994 7.914779 
1 1 1   10   36   24 o   80.181   3.5749   0.0000   0.0000  ?   ?    65.691   5.7328  ?   ?    80.181   3.5749      ?      ? 
1 1 1   10   36   25 o   23.314   5.6631   4.8259   4.1751  -8.3605   7.5255   10.689   5.0182   16.420   7.8888   30.207   8.1270 -13.78699 11.32615 
1 1 1   10   36   26 o   37.364   11.612   0.0000   0.0000  ?   ?    19.000   9.5849  ?   ?    37.364   11.612      ?      ? 
1 1 1   10   36   27 o   20.332   6.4058   0.4811   5.0034  -1.4230   9.1619   1.2904   5.9727   21.210   9.6729   19.453   8.4006 1.756086 12.81158 
1 1 1   10   36   28 o   21.404   6.3761   2.9240   4.2355   4.7895   8.0676   2.2142   4.9765   23.851   10.009   18.957   7.9023 4.894188 12.75225 
1 1 1   10   36   29 o   24.526   5.5134   6.6981   4.2692  -9.9716   8.1098   13.089   5.0213   16.120   7.8489   32.933   7.7449 -16.81323 11.02671 
1 1 1   10   36   30 o   25.674   6.5970   8.0742   5.1084  -0.7059   8.4502   13.131   6.4129   20.061   9.2042   31.287   9.4534 -11.22579 13.19408 
1 1 1   10   36   31 o   19.890   8.0195   0.0000   0.0000  ?   ?    3.6940   4.9167  ?   ?    19.890   8.0195      ?      ? 
1 1 1   10   36   32 o   16.352   7.3754   0.0000   0.0000  ?   ?   -0.4884   5.1045  ?   ?    16.352   7.3754      ?      ? 
1 1 1   10   36   33 o   27.828   9.6076   0.0000   0.0000  ?   ?    10.734   6.5047  ?   ?    27.828   9.6076      ?      ? 
1 1 1   10   36   34 o   14.114   6.8838   0.0000   0.0000  ?   ?   -7.4152   6.3329  ?   ?    14.114   6.8838      ?      ? 
1 1 1   10   37    0 o   21.981   7.3150   7.2156   3.7106   5.4063   5.2360   9.0410   5.2593   18.982   10.174   24.981   10.513 0.000000 0.000000 
1 1 1   10   37    1 o   27.744   5.6707   9.4529   3.3359   11.367   3.5595  -4.3641   9.5625   33.425   5.3245   22.063   10.014 11.36212 11.34135 
1 1 1   10   37    2 o   56.473   2.4425   32.301   2.7404   36.204   3.8500   28.293   3.9014   59.978   3.2095   52.968   3.6828 7.010246 4.885087 
1 1 1   10   37    3 o   42.508   2.9812   18.320   2.5266   16.811   3.5948   19.792   3.5520   40.752   4.4105   44.264   4.0123 -3.511806 5.962465 
1 1 1   10   37    4 f   65.980   2.0826   43.808   2.7456   42.960   3.9464   44.603   3.8224   65.352   3.0193   66.609   2.8693 -1.256775 4.165224 
1 1 1   10   37    5 o   27.249   4.4329   7.9741   2.3804   9.4381   3.3190   6.4235   3.4158   29.921   5.7515   24.576   6.7470 5.344368 8.865706 
1 1 1   10   37    6 o  174.834   1.6853  306.446   5.7172  308.658   9.3037  305.104   7.2469  175.258   2.6543  174.411   2.0775 0.8470612 3.370672 
1 1 1   10   37    7 f   38.017   4.1782   14.810   3.1736   13.901   4.4259   15.772   4.5531   36.800   6.0134   39.234   5.8025 -2.433529 8.356416 
1 1 1   10   37    8 o  129.114   2.4975  168.046   5.5626  168.850   11.186  167.782   6.4116  129.005   4.3354  129.223   2.4808 -0.2174072 4.995003 
1 1 1   10   37    9 o   48.356   4.3666   24.135   4.2194   25.129   5.9459   23.127   5.9885   49.396   6.0185   47.316   6.3282 2.080425 8.733213 
1 1 1   10   37   10 o   39.103   4.8917   16.823   3.5088   14.101   5.8355   18.365   4.3914   35.842   8.2977   42.364   5.1829 -6.521355 9.783407 
1 1 1   10   37   11 o   60.250   3.2380   37.907   3.7193   33.593   6.0689   40.501   4.7067   57.248   5.3006   63.252   3.7206 -6.004047 6.476014 
1 1 1   10   37   12 o   72.889   2.6915   52.588   3.7681   58.235   6.4117   49.608   4.6571   75.696   4.2352   70.082   3.3227 5.614166 5.383015 
1 1 1   10   37   13 o  114.252   2.2160  131.680   4.7915  132.035   8.2352  131.498   5.8915  114.195   3.6057  114.308   2.5770 -0.1131134 4.431964 
1 1 1   10   37   14 o   91.887   2.4459   84.004   4.3018   90.508   7.3380   80.599   5.3098   94.404   3.8865   89.371   2.9707 5.032532 4.891814 
1 1 1   10   37   15 o   57.024   5.3755   39.674   4.2822   27.562   9.5923   42.688   4.7855   49.184   10.098   64.864   3.6889 -15.67988 10.75102 
1 1 1   10   37   16 o  120.213   2.1569  144.415   4.9073  151.107   8.5200  141.093   6.0030  122.078   3.4896  118.348   2.5362 3.729897 4.313842 
1 1 1   10   37   17 f   50.478   4.4216   26.456   4.4102   24.712   5.7373   28.976   6.8951   48.605   5.9020   52.351   6.5855 -3.745594 8.843179 
1 1 1   10   37   18 o  100.285   2.6268  101.597   5.2404  111.357   7.9277   94.023   6.9839  104.484   3.7937   96.086   3.6342 8.398315 5.253532 
1 1 1   10   37   19 f   56.930   3.4641   33.012   3.8846   36.264   6.1497   30.852   5.0108   59.111   5.2018   54.749   4.5762 4.362675 6.928211 
1 1 1   10   37   20 o   19.861   5.4348  -1.5097   4.0146   8.2816   5.5903 -11.9365   5.7688   27.137   8.9137   12.585   6.2205 14.55258 10.86961 
1 1 1   10   37   21 o   17.118   5.3661  -0.7818   3.6348  -1.5435   5.5430  -0.2071   4.8145   17.191   7.7234   17.044   7.4519 0.1469498 10.73228 
1 1 1   10   37   22 o   30.757   6.5896   8.7661   4.1241   17.858   8.0608   5.5423   4.7999   38.329   10.295   23.184   8.2285 15.14535 13.17922 
1 1 1   10   37   23 o   74.774   3.6254   64.812   4.8176   39.477   7.7115   81.029   6.1698   60.541   6.3688   89.006   3.4660 -28.46539 7.250847 
1 1 1   10   37   24 o   40.114   6.4239   18.849   4.5342   20.102   9.1775   18.444   5.2151   39.019   11.181   41.209   6.3276 -2.189468 12.84771 
1 1 1   10   37   25 o   35.987   7.7277   17.509   6.2846   21.343   8.4666   12.804   9.3789   40.706   10.369   31.269   11.461 9.437557 15.45549 
1 1 1   10   37   26 o   42.172   6.6405   21.956   5.1292   21.570   9.5277   22.114   6.0864   39.733   11.395   44.610   6.8218 -4.876575 13.28093 
1 1 1   10   37   27 o   45.566   5.7369   25.229   4.4055   23.049   8.4873   26.033   5.1543   41.877   10.211   49.256   5.2322 -7.379013 11.47378 
1 1 1   10   37   28 o   40.102   6.2006   18.464   4.3651   24.735   8.6471   16.320   5.0567   42.868   10.216   37.336   7.0297 5.532227 12.40118 
1 1 1   10   37   29 o   41.575   7.6419   0.0000   0.0000  ?   ?    20.895   6.1165  ?   ?    41.575   7.6419      ?      ? 
1 1 1   10   37   30 o   16.808   5.6040  -2.7598   4.1321  -1.4896   8.4332  -3.1611   4.7402   19.518   9.0489   14.098   6.6132 5.419645 11.20794 
1 1 1   10   37   31 o   32.839   7.8748   0.0000   0.0000  ?   ?    13.522   5.1130  ?   ?    32.839   7.8748      ?      ? 
1 1 1   10   37   32 o   21.920   8.2378   0.0000   0.0000  ?   ?    5.6642   4.8970  ?   ?    21.920   8.2378      ?      ? 
1 1 1   10   37   33 o   29.771   9.3411   0.0000   0.0000  ?   ?    13.192   6.1827  ?   ?    29.771   9.3411      ?      ? 
1 1 1   10   38    0 o   11.906   5.5385  -1.2108   3.2339   1.9809   4.9979  -3.5095   4.2415   14.515   8.9677   9.2975   6.5023 0.000000 0.000000 
1 1 1   10   38    1 o   32.543   4.3907   11.003   2.7057   9.9893   3.4560   12.607   4.3487   30.705   5.8385   34.381   6.5594 -3.676718 8.781499 
1 1 1   10   38    2 o   92.518   1.7300   85.937   3.1916   87.138   4.7125   84.920   4.3380   93.099   2.5309   91.938   2.3592 1.160744 3.459957 
1 1 1   10   38    3 o   33.546   4.0337   12.094   2.5666   9.4047   3.8079   14.332   3.4744   29.573   6.6065   37.519   4.6302 -7.945475 8.067482 
1 1 1   10   38    4 o   82.466   1.8385   68.430   3.0244   68.022   4.4317   68.785   4.1378   82.219   2.6951   82.714   2.5013 -0.4952469 3.676915 
1 1 1   10   38    5 o   75.684   2.0375   57.974   3.0407   55.943   4.6642   59.475   4.0101   74.476   3.1313   76.891   2.6076 -2.415596 4.074906 
1 1 1   10   38    6 o   31.266   4.2236   10.394   2.5290   9.5954   3.9615   10.944   3.2857   29.815   6.7928   32.717   5.0214 -2.902264 8.447290 
1 1 1   10   38    7 o   90.322   1.9494   81.205   3.4156   78.454   4.2996   85.909   5.6233   88.340   2.4335   92.304   3.0461 -3.963860 3.898832 
1 1 1   10   38    8 o  121.356   2.1385  149.675   5.0786  142.486   7.9500  154.632   6.6011  118.761   3.3470  123.950   2.6628 -5.189041 4.277070 
1 1 1   10   38    9 o   34.758   5.5153   13.140   3.7032   13.790   5.7497   12.679   4.8410   35.358   8.2698   34.158   7.2997 1.200676 11.03063 
1 1 1   10   38   10 o   77.022   2.6914   59.612   4.0535   62.841   6.5230   57.580   5.1737   78.602   4.1494   75.442   3.4289 3.159943 5.382829 
1 1 1   10   38   11 o   76.036   2.7911   58.562   4.1832   59.895   6.5212   57.631   5.4530   76.671   4.2527   75.402   3.6160 1.269096 5.582208 
1 1 1   10   38   12 o   87.228   2.6079   78.510   4.4364   70.353   6.8731   84.337   5.8086   83.116   4.1346   91.340   3.1796 -8.223785 5.215856 
1 1 1   10   38   13 o   63.805   3.1909   42.131   3.9668   39.262   6.2376   44.079   5.1401   61.780   5.0483   65.830   3.9041 -4.049839 6.381777 
1 1 1   10   38   14 o  101.110   2.4465  105.032   4.8152   97.805   7.5946  109.890   6.2267   97.976   3.8757  104.245   2.9866 -6.269737 4.892949 
1 1 1   10   38   15 o   28.611   6.8507   7.0360   4.1104   14.519   8.6274   4.8387   4.6752   34.858   11.049   22.364   8.1024 12.49412 13.70146 
1 1 1   10   38   16 o   23.671   5.8420   5.5601   3.6344   1.7687   5.6286   8.2713   4.7597   20.106   8.3942   27.236   8.1272 -7.129059 11.68393 
1 1 1   10   38   17 o   17.126   5.4457  -2.0729   3.9246   0.0693   5.7716  -3.9154   5.3526   18.829   8.1961   15.422   7.1726 3.407380 10.89139 
1 1 1   10   38   18 o   69.016   3.2880   49.212   4.5323   47.606   6.2167   51.034   6.6217   67.850   4.5812   70.181   4.7176 -2.330803 6.575916 
1 1 1   10   38   19 o   24.123   6.1069   5.9947   3.7044   5.8687   5.7739   6.0828   4.8295   24.283   8.9808   23.962   8.2779 0.3210716 12.21386 
1 1 1   10   38   20 o   78.779   2.8897   64.493   4.4180   60.387   7.0273   67.176   5.6812   76.403   4.5988   81.154   3.5002 -4.751053 5.779334 
1 1 1   10   38   21 o   34.609   5.8575   10.472   4.0177   25.818   7.7064   4.7435   4.7082   47.285   8.4539   21.933   8.1101 25.35261 11.71506 
1 1 1   10   38   22 o   31.054   6.4970   10.063   4.0447   17.091   7.6136   7.3001   4.7741   36.887   10.049   25.221   8.2374 11.66571 12.99397 
1 1 1   10   38   23 o   16.692   7.5847   0.0000   0.0000  ?   ?   -1.7092   5.5213  ?   ?    16.692   7.5847      ?      ? 
1 1 1   10   38   24 o   21.809   6.5327  -0.9735   4.8661   10.150   8.7963  -5.8786   5.8413   28.785   10.979   14.832   7.0832 13.95317 13.06546 
1 1 1   10   38   25 o   30.474   6.4833   8.5088   5.0162   22.748   8.2179   0.0526   6.3329   42.122   9.9094   18.827   8.3628 23.29463 12.96660 
1 1 1   10   38   26 o   23.199   6.4570   5.1468   3.9689   8.0975   7.7304   4.0905   4.6251   25.988   10.203   20.410   7.9168 5.578213 12.91410 
1 1 1   10   38   27 o   16.744   5.4256  -1.5611   4.1081  -8.2024   7.7877   0.9997   4.8357   16.164   7.8220   17.324   7.5209 -1.159395 10.85115 
1 1 1   10   38   28 o   20.317   6.1851   2.7395   4.1841   3.5787   7.8972   2.4120   4.9335   22.001   9.5821   18.633   7.8233 3.367529 12.37014 
1 1 1   10   38   29 o   32.301   6.5583   14.881   4.4545   11.351   8.7014   16.135   5.1855   28.047   10.863   36.556   7.3511 -8.508982 13.11661 
1 1 1   10   38   30 o   18.469   7.6703   0.0000   0.0000  ?   ?    2.6550   4.6617  ?   ?    18.469   7.6703      ?      ? 
1 1 1   10   38   31 o   19.371   7.9834   0.0000   0.0000  ?   ?    3.4075   4.9938  ?   ?    19.371   7.9834      ?      ? 
1 1 1   10   39    0 o   19.442   7.2397   5.5748   4.3822   8.5453   5.1235  -2.5214   8.4584   23.989   10.409   14.896   10.065 0.000000 0.000000 
1 1 1   10   39    1 o   90.049   1.7226   81.582   3.1009   79.000   4.3970   84.137   4.3737   88.621   2.4808   91.476   2.3906 -2.855003 3.445192 
1 1 1   10   39    2 o   55.848   2.4189   31.486   2.6982   32.567   3.9415   30.533   3.7014   56.738   3.4734   54.958   3.3675 1.780716 4.837823 
1 1 1   10   39    3 o   32.676   3.8385   11.152   2.4500   10.791   3.5421   11.483   3.3924   31.882   5.7665   33.470   5.0679 -1.587803 7.677005 
1 1 1   10   39    4 o   32.501   3.6702   11.040   2.3153   9.6862   3.2831   12.380   3.2657   30.197   5.6455   34.806   4.6914 -4.608021 7.340337 
1 1 1   10   39    5 o   84.215   1.7275   71.324   2.9069   70.714   4.0176   71.995   4.2111   83.847   2.3958   84.583   2.4893 -0.7365646 3.454948 
1 1 1   10   39    6 o   68.328   2.0571   46.464   2.7895   52.365   4.2825   42.116   3.6764   72.032   2.9726   64.625   2.8444 7.407394 4.114288 
1 1 1   10   39    7 o   49.053   2.9100   24.628   2.7381   24.986   3.4349   24.004   4.5349   49.672   3.4576   48.433   4.6816 1.238350 5.819962 
1 1 1   10   39    8 o   49.857   4.1163   25.513   4.0010   18.540   5.3839   34.114   5.9795   42.139   6.3883   57.575   5.1928 -15.43565 8.232551 
1 1 1   10   39    9 o   85.470   2.4638   75.115   4.0637   69.645   6.5456   78.546   5.1836   82.736   3.9557   88.203   2.9385 -5.467201 4.927674 
1 1 1   10   39   10 o   61.477   2.9958   36.673   3.5740   47.034   6.0136   31.015   4.4441   67.792   4.4353   55.161   4.0283 12.63166 5.991583 
1 1 1   10   39   11 o   22.184   5.6982   4.0010   3.1870   7.2445   5.4363   2.3026   3.9339   26.030   8.7901   18.338   7.2532 7.691799 11.39631 
1 1 1   10   39   12 o   26.603   5.7790   7.9067   3.3177   7.0733   5.5986   8.3578   4.1188   25.802   8.9129   27.403   7.3584 -1.600906 11.55794 
1 1 1   10   39   13 o   90.512   2.4370   82.557   4.2156   85.687   7.1528   80.892   5.2181   91.609   3.9040   89.416   2.9179 2.192871 4.873913 
1 1 1   10   39   14 o   71.069   3.4401   0.0000   0.0000  ?   ?    51.346   4.8897  ?   ?    71.069   3.4401      ?      ? 
1 1 1   10   39   15 o   70.089   2.8214   49.643   3.8676   53.644   6.2481   47.157   4.9244   72.197   4.3271   67.980   3.6219 4.216957 5.642872 
1 1 1   10   39   16 o   49.903   3.8969   25.723   3.8569   30.626   5.8694   21.997   5.1167   54.057   5.4289   45.749   5.5921 8.307880 7.793865 
1 1 1   10   39   17 o   39.634   5.3806   17.304   4.1352   24.835   6.1436   11.065   5.5913   48.325   6.3566   30.944   8.6832 17.38113 10.76125 
1 1 1   10   39   18 o   20.684   5.8863   2.8727   3.7052   4.2775   5.6886   1.8376   4.8831   22.388   8.7602   18.981   7.8647 3.406296 11.77263 
1 1 1   10   39   19 f   23.111   5.8124   5.4738   3.5753   2.1696   5.4692   7.9395   4.7246   19.913   8.2915   26.310   8.1478 -6.396105 11.62484 
1 1 1   10   39   20 o   36.879   6.1655   16.000   4.0569   16.001   8.2646   16.000   4.6565   35.207   10.751   38.550   6.0396 -3.342392 12.33094 
1 1 1   10   39   21 o   23.874   6.4614   5.8689   4.4876   1.2810   7.7957   8.1426   5.4880   21.470   9.4339   26.277   8.8318 -4.807457 12.92280 
1 1 1   10   39   22 o   56.770   5.3908   0.0000   0.0000  ?   ?    34.410   6.1207  ?   ?    56.770   5.3908      ?      ? 
1 1 1   10   39   23 o   77.196   3.6566   62.939   5.4176   65.701   9.0848   61.414   6.7489   77.843   5.8353   76.548   4.4083 1.294540 7.313272 
1 1 1   10   39   24 o   27.348   6.6312   9.6101   4.9600   1.7268   8.5385   13.625   6.0935   21.916   9.7257   32.781   9.0168 -10.86553 13.26242 
1 1 1   10   39   25 o   25.664   6.4609   8.5802   4.3243   3.0564   8.8247   10.326   4.9608   22.590   9.9735   28.739   8.2160 -6.148350 12.92185 
1 1 1   10   39   26 o   21.843   6.3457   4.0415   4.0188   7.4704   7.7446   2.7779   4.7012   24.898   10.054   18.788   7.7450 6.109861 12.69132 
1 1 1   10   39   27 o   42.764   5.9309   27.174   4.4157   14.057   8.3671   32.237   5.1986   30.781   10.870   54.747   4.7478 -23.96679 11.86174 
1 1 1   10   39   28 o   37.805   6.4125   14.563   4.2807   30.897   9.1175   9.9444   4.8483   47.734   9.8840   27.876   8.1724 19.85861 12.82503 
1 1 1   10   39   29 o   25.477   6.2570   8.9858   4.3084   1.5379   8.6408   11.450   4.9704   21.030   9.5345   29.924   8.1051 -8.893995 12.51396 
1 1 1   10   39   30 o   19.293   7.8783   0.0000   0.0000  ?   ?    3.6792   4.8187  ?   ?    19.293   7.8783      ?      ? 
1 1 1   10   40    0 o   52.257   3.7509   27.373   3.5845   31.826   6.5406   25.462   4.2854   54.884   6.0887   49.629   4.3824 0.000000 0.000000 
1 1 1   10   40    1 o   52.455   2.4884   27.899   2.6105   27.578   3.6723   28.227   3.7115   52.150   3.5209   52.761   3.5173 -0.6108322 4.976759 
1 1 1   10   40    2 o   58.491   2.3239   34.747   2.7052   35.979   3.6895   33.314   3.9782   59.657   3.0923   57.324   3.4699 2.332691 4.647865 
1 1 1   10   40    3 f   49.751   2.5522   25.065   2.5141   30.154   3.6668   20.551   3.4537   54.554   3.3607   44.947   3.8419 9.606838 5.104389 
1 1 1   10   40    4 o   54.899   2.2700   30.545   2.4897   31.790   3.4939   29.260   3.5485   56.057   3.1164   53.742   3.3015 2.315239 4.540047 
1 1 1   10   40    5 o   53.886   2.3262   29.467   2.5029   27.672   3.5502   31.241   3.5291   52.228   3.3988   55.544   3.1769 -3.315781 4.652327 
1 1 1   10   40    6 o   93.993   1.7099   88.905   3.1874   89.956   4.8430   88.101   4.2335   94.437   2.5641   93.548   2.2628 0.8897552 3.419782 
1 1 1   10   40    7 o   67.071   2.5311   42.657   2.9903   52.545   6.0920   39.518   3.4322   71.602   4.2541   62.541   2.7440 9.061623 5.062284 
1 1 1   10   40    8 f  122.376   2.0629  152.232   4.8603  148.911   7.9950  154.179   6.1213  121.111   3.3007  123.641   2.4754 -2.529854 4.125807 
1 1 1   10   40    9 o   34.197   4.8701   12.850   3.1777   11.909   5.1240   13.438   4.0507   32.518   7.9372   35.877   5.6453 -3.358742 9.740113 
1 1 1   10   40   10 f  110.742   2.1506  126.491   4.5900  114.869   7.3687  133.860   5.8674  106.301   3.4660  115.184   2.5470 -8.883644 4.301153 
1 1 1   10   40   11 o   84.506   2.5236   74.870   4.0529   65.094   6.6167   80.741   5.1274   79.689   4.1516   89.323   2.8702 -9.633820 5.047100 
1 1 1   10   40   12 o   78.683   2.6252   63.793   3.9539   61.346   6.5524   65.193   4.9583   77.230   4.2422   80.137   3.0937 -2.906876 5.250389 
1 1 1   10   40   13 o   60.927   3.2867   39.749   3.7281   34.405   6.3167   42.606   4.6182   57.252   5.5166   64.603   3.5743 -7.351528 6.573307 
1 1 1   10   40   14 o   58.559   4.5198   29.656   4.0422   48.580   10.557   26.405   4.3757   66.472   7.9405   50.646   4.3199 15.82659 9.039564 
1 1 1   10   40   15 o   40.965   5.3514   18.705   4.2077   19.379   6.2729   18.153   5.6733   41.501   7.8435   40.429   7.2821 1.071922 10.70277 
1 1 1   10   40   16 o   29.817   6.5791   10.443   4.3368   9.7908   5.9103   11.204   6.3833   28.936   9.1424   30.698   9.4633 -1.762072 13.15819 
1 1 1   10   40   17 o   43.250   4.5372   19.675   3.8683   23.787   6.1310   16.956   4.9860   46.837   6.5451   39.664   6.2854 7.173107 9.074350 
1 1 1   10   40   18 o   32.867   6.3698   11.607   4.4152   20.633   7.4063   6.6309   5.4993   41.232   9.2153   24.502   8.7963 16.72991 12.73958 
1 1 1   10   40   19 o   41.766   6.1906   19.372   4.6662   25.755   8.6766   16.775   5.5347   45.430   9.8275   38.102   7.5310 7.327614 12.38126 
1 1 1   10   40   20 o   25.078   6.5657   7.0857   4.3283   5.8123   7.2846   7.7806   5.3812   24.415   9.7955   25.741   8.7455 -1.326601 13.13145 
1 1 1   10   40   21 o   22.679   6.0081   5.2534   4.1328  -3.7546   8.0703   8.4554   4.8116   18.784   8.7638   26.573   8.2211 -7.788906 12.01625 
1 1 1   10   40   22 o   37.332   6.7862   0.0000   0.0000  ?   ?    15.991   4.8797  ?   ?    37.332   6.7862      ?      ? 
1 1 1   10   40   23 o   20.334   6.0331   0.1196   3.8384   9.2980   7.5459  -3.0843   4.4583   26.885   10.193   13.784   6.4564 13.10053 12.06616 
1 1 1   10   40   24 o   27.793   6.5177   10.019   4.0450   10.266   7.4607   9.9167   4.8140   27.505   10.201   28.082   8.1149 -0.5769463 13.03531 
1 1 1   10   40   25 o   23.127   6.6328   4.2758   4.2227   11.187   8.5692   2.0592   4.8529   28.050   10.798   18.204   7.7065 9.845856 13.26565 
1 1 1   10   40   26 o   18.404   5.9640  -0.5085   4.2301   1.7220   8.6837  -1.2024   4.8437   21.301   9.6129   15.507   7.0617 5.793850 11.92791 
1 1 1   10   40   27 o   29.246   5.5233   12.530   4.2628  -0.8464   8.2630   17.382   4.9762   19.522   9.0147   38.970   6.3846 -19.44854 11.04663 
1 1 1   10   40   28 o   31.053   6.6214   13.532   4.2292   12.730   8.8100   13.772   4.8211   28.697   10.975   33.410   7.4107 -4.712730 13.24276 
1 1 1   10   40   29 o   24.688   8.3834   0.0000   0.0000  ?   ?    8.5010   4.9449  ?   ?    24.688   8.3834      ?      ? 
1 1 1   10   41    0 o   57.187   3.3123   33.967   3.7194   32.199   5.4398   35.519   5.0970   55.639   4.9632   58.735   4.3877 0.000000 0.000000 
1 1 1   10   41    1 f   48.323   2.4863   23.684   2.3902   20.494   3.2931   27.236   3.4747   44.857   3.6706   51.789   3.3546 -6.931911 4.972651 
1 1 1   10   41    2 o   39.848   3.4826   16.548   2.6822   17.002   3.4143   15.818   4.3346   40.745   4.1899   38.952   5.5640 1.792671 6.965150 
1 1 1   10   41    3 o   94.473   1.6203   89.880   3.0612   90.903   4.3705   88.896   4.2890   94.998   2.3003   93.948   2.2826 1.049400 3.240654 
1 1 1   10   41    4 o   25.088   4.2894   6.8316   2.3654   10.582   3.2843   2.7893   3.4095   31.951   5.1395   18.224   6.8689 13.72653 8.578817 
1 1 1   10   41    5 o  101.870   1.9053  104.141   3.8097  108.446   6.0466  101.307   4.9060  103.514   2.9207  100.227   2.4475 3.286720 3.810555 
1 1 1   10   41    6 o   79.258   2.1623   62.741   3.3345   67.692   5.4664   59.807   4.2080   81.604   3.3493   76.913   2.7356 4.691696 4.324511 
1 1 1   10   41    7 o   89.837   2.3824   82.111   4.1482   82.182   6.7516   82.069   5.2576   89.676   3.7645   89.999   2.9209 -0.3234406 4.764758 
1 1 1   10   41    8 o   91.851   2.4895   85.567   4.4954   88.721   7.0896   83.446   5.8136   93.105   3.8073   90.596   3.2085 2.508720 4.978958 
1 1 1   10   41    9 o   78.123   2.7239   61.448   4.2177   71.111   6.5127   54.467   5.5354   83.295   3.9094   72.950   3.7939 10.34534 5.447700 
1 1 1   10   41   10 o   60.772   3.3848   36.911   4.0368   46.209   6.5109   31.104   5.1451   66.725   4.8789   54.819   4.6928 11.90622 6.769519 
1 1 1   10   41   11 o   36.075   5.2144   14.020   3.5878   17.937   5.7193   11.478   4.6070   40.163   7.3973   31.987   7.3511 8.176075 10.42873 
1 1 1   10   41   12 o   34.280   5.3729   12.927   3.5452   15.601   5.6037   11.142   4.5779   37.125   7.7951   31.435   7.3965 5.690218 10.74575 
1 1 1   10   41   13 o   22.914   6.1626   2.9552   3.8698  -0.2134   4.6691   9.9079   6.9163   16.709   7.3218   29.119   9.9147 -12.40973 12.32517 
1 1 1   10   41   14 o   18.548   5.6690   0.3307   3.9015   2.5041   5.6436  -1.6588   5.3995   20.390   8.4522   16.705   7.5572 3.685787 11.33798 
1 1 1   10   41   15 o   32.584   5.9607   14.580   5.0932   21.185   5.9637  -3.2236   9.7910   43.953   6.7841   21.215   9.8028 22.73856 11.92138 
1 1 1   10   41   16 o   45.075   4.6932   22.361   4.2199   21.051   6.0369   23.612   5.9011   43.604   6.9224   46.546   6.3390 -2.941479 9.386336 
1 1 1   10   41   17 o   18.759   6.0047  -1.8857   4.5888   2.1130   7.8208  -3.9851   5.6668   21.997   9.5573   15.522   7.2720 6.474599 12.00934 
1 1 1   10   41   18 o   20.250   6.0739   2.4680   3.9356   0.3537   7.9677   3.1504   4.5263   20.967   9.3435   19.533   7.7631 1.434645 12.14771 
1 1 1   10   41   19 o   40.512   6.0452   19.048   4.2189   21.070   8.5536   18.398   4.8499   39.887   10.556   41.137   5.8948 -1.250210 12.09038 
1 1 1   10   41   20 f   31.606   6.5164   12.084   4.0231   14.528   7.8041   11.199   4.6951   32.676   10.524   30.535   7.6875 2.140322 13.03271 
1 1 1   10   41   21 o   19.883   7.7242   0.0000   0.0000  ?   ?    3.8678   4.4062  ?   ?    19.883   7.7242      ?      ? 
1 1 1   10   41   22 o   24.545   6.1902   7.6775   4.0102   3.4453   7.3461   9.4741   4.7863   21.627   9.3276   27.462   8.1408 -5.835274 12.38047 
1 1 1   10   41   23 o   26.460   6.9359   8.6160   4.7419   12.657   7.9576   6.3910   5.9049   29.637   10.587   23.284   8.9631 6.353128 13.87171 
1 1 1   10   41   24 o   15.188   5.1738  -5.4392   3.8850  -1.8873   7.5520  -6.7174   4.5304   18.450   8.5573   11.926   5.8177 6.523548 10.34754 
1 1 1   10   41   25 o   36.314   6.0524   19.066   4.2775   11.933   8.2521   21.687   5.0019   28.493   10.697   44.136   5.6666 -15.64262 12.10488 
1 1 1   10   41   26 o   25.487   6.4447   8.8131   4.2402   5.3822   8.0765   10.119   4.9820   23.032   9.8527   27.941   8.3102 -4.909088 12.88932 
1 1 1   10   41   27 o   26.504   6.2826   10.646   4.2583   3.9489   9.1754   12.484   4.8074   21.928   9.8893   31.080   7.7514 -9.152056 12.56513 
1 1 1   10   42    0 o   16.785   6.2204   3.6746   3.1656  -0.0508   4.5552   7.1544   4.4025   11.941   7.8496   21.630   9.6518 0.000000 0.000000 
1 1 1   10   42    1 o   63.645   2.3840   40.825   2.9316   42.884   4.8636   39.651   3.6741   64.754   3.7555   62.535   2.9376 2.218445 4.767928 
1 1 1   10   42    2 o   37.954   3.3566   14.336   2.3853   13.326   2.8624   16.632   4.3153   36.052   3.9699   39.856   5.4136 -3.804214 6.713223 
1 1 1   10   42    3 o   33.087   4.2432   11.295   2.6201   13.301   4.5437   10.296   3.2070   34.731   6.7832   31.443   5.0997 3.288334 8.486362 
1 1 1   10   42    4 o   78.446   2.1331   63.882   3.1791   57.395   5.2524   67.632   3.9938   75.037   3.4998   81.855   2.4395 -6.817688 4.266175 
1 1 1   10   42    5 o   27.384   5.8402   8.6718   3.4695   6.7748   5.8608   9.6952   4.3049   25.401   9.0847   29.368   7.3416 -3.966541 11.68036 
1 1 1   10   42    6 o   78.397   2.4074   62.695   3.7677   59.329   5.3831   65.928   5.2751   76.278   3.5286   80.516   3.2758 -4.238045 4.814780 
1 1 1   10   42    7 o   33.965   5.1522   13.407   3.3336   10.372   5.5335   15.136   4.1765   29.945   8.7154   37.984   5.4977 -8.039106 10.30449 
1 1 1   10   42    8 o   48.104   3.9932   25.613   3.5687   20.310   5.8666   28.728   4.4963   43.416   6.7562   52.793   4.2585 -9.376263 7.986313 
1 1 1   10   42    9 o   41.466   4.4055   16.746   3.3976   26.210   5.9889   12.254   4.1259   49.595   6.0378   33.337   6.4171 16.25805 8.811048 
1 1 1   10   42   10 o   52.037   3.6524   28.101   3.5721   29.530   6.2700   27.414   4.3465   52.584   5.9619   51.489   4.2208 1.094955 7.304734 
1 1 1   10   42   11 o   91.864   2.6994   87.023   4.9438   84.867   7.2280   88.918   6.7770   90.674   3.9857   93.053   3.6415 -2.378891 5.398726 
1 1 1   10   42   12 f   41.422   4.7441   19.289   3.6808   17.741   5.8974   20.278   4.7111   39.156   7.8073   43.689   5.3916 -4.532700 9.488121 
1 1 1   10   42   13 f   47.406   6.2042   29.567   4.3490   21.570   9.7973   31.530   4.8534   39.853   11.596   54.959   4.4155 -15.10635 12.40841 
1 1 1   10   42   14 o   37.813   5.9934   16.981   4.4401   13.681   6.0385   20.866   6.5514   33.439   8.8783   42.186   8.0534 -8.746754 11.98670 
1 1 1   10   42   15 o   17.114   5.4734  -0.4574   3.3505  -1.2315   7.3182  -0.2521   3.7687   19.333   8.7693   14.896   6.5522 4.436761 10.94680 
1 1 1   10   42   16 o   18.458   5.7720   0.4648   3.9623  -2.0379   7.5569   1.4137   4.6532   19.092   8.7363   17.824   7.5460 1.267889 11.54402 
1 1 1   10   42   17 o   32.857   6.3112   14.018   4.1296   11.604   7.8052   14.956   4.8665   29.710   10.498   36.005   7.0083 -6.295033 12.62239 
1 1 1   10   42   18 o   48.241   5.8848   29.451   4.3995   24.880   9.2350   30.793   5.0039   42.607   10.815   53.876   4.6438 -11.26973 11.76962 
1 1 1   10   42   19 o   19.723   6.0383   2.0031   3.8187   3.4211   7.8813   1.5681   4.3653   22.157   9.6100   17.289   7.3137 4.867653 12.07654 
1 1 1   10   42   20 o   31.222   6.4484   11.194   3.9086   17.900   7.6109   8.7922   4.5552   35.887   10.150   26.557   7.9560 9.330639 12.89672 
1 1 1   10   42   21 o   59.121   4.2015   40.634   4.3790   34.727   7.9639   43.194   5.2427   54.280   7.3359   63.963   4.0982 -9.682854 8.403044 
1 1 1   10   42   22 o   41.761   5.8634   21.312   4.2733   22.564   8.2288   20.849   5.0005   40.242   10.205   43.280   5.7770 -3.037601 11.72676 
1 1 1   10   42   23 o   81.189   3.5610   68.828   5.0271   78.110   10.165   65.822   5.7840   83.081   6.1173   79.297   3.6471 3.783913 7.121969 
1 1 1   10   42   24 o   34.015   6.6619   13.625   4.2351   22.080   8.4460   10.785   4.8950   39.018   10.564   29.012   8.1192 10.00671 13.32377 
1 1 1   10   42   25 o   52.665   5.6722   34.306   4.6399   34.932   9.8586   34.128   5.2588   49.318   10.328   56.013   4.6943 -6.695053 11.34442 
1 1 1   10   43    0 o   23.749   6.6097   9.2833   4.2110   13.392   4.9706  -1.1634   7.9260   32.796   8.7885   14.701   9.8749 0.000000 0.000000 
1 1 1   10   43    1 f  107.309   1.8270  116.160   3.8093  118.424   6.1918  114.781   4.8319  107.994   2.8667  106.624   2.2659 1.369980 3.654081 
1 1 1   10   43    2 o   35.065   4.0131   13.342   2.6616   12.557   4.2237   13.858   3.4278   33.657   6.5068   36.472   4.6992 -2.814743 8.026215 
1 1 1   10   43    3 o   91.103   2.1593   84.302   3.9299   89.812   5.7032   79.321   5.4228   93.941   3.0355   88.265   3.0719 5.675766 4.318649 
1 1 1   10   43    4 o   47.016   3.4106   23.217   3.1906   21.430   4.6167   24.851   4.4145   45.150   5.1126   48.883   4.5154 -3.732868 6.821107 
1 1 1   10   43    5 o   87.753   2.2464   78.507   3.9402   80.291   5.6912   76.863   5.4606   88.692   3.2084   86.813   3.1451 1.879562 4.492801 
1 1 1   10   43    6 f   41.994   4.6639   19.889   3.6287   21.399   4.6260   17.475   5.8506   45.047   5.1347   38.941   7.7873 6.105583 9.327756 
1 1 1   10   43    7 o   22.741   5.3699   5.2095   3.4324  -1.4998   5.4851   9.5275   4.4004   16.849   7.6199   28.634   7.5683 -11.78479 10.73971 
1 1 1   10   43    8 o   62.171   3.0245   39.532   3.6504   43.035   6.0229   37.498   4.5894   64.060   4.7009   60.281   3.8066 3.779453 6.048903 
1 1 1   10   43    9 o   75.581   3.0170   60.240   4.4942   51.148   6.5438   68.358   6.1830   69.803   4.6873   81.360   3.7998 -11.55681 6.034040 
1 1 1   10   43   10 f   44.025   4.7008   23.160   3.6728   15.487   5.8013   28.293   4.7448   36.091   8.2185   51.958   4.5659 -15.86758 9.401676 
1 1 1   10   43   11 o   21.389   5.7801   4.4623   3.3938   4.0919   5.5055   4.6893   4.3100   21.508   8.5574   21.270   7.7723 0.2375374 11.56017 
1 1 1   10   43   12 o   60.315   3.2816   39.434   3.8168   30.946   5.7452   46.140   5.1065   53.847   5.3347   66.782   3.8232 -12.93509 6.563241 
1 1 1   10   43   13 o   28.051   6.5339   9.2238   3.9257   10.836   7.6167   8.6406   4.5811   29.170   10.364   26.931   7.9595 2.239124 13.06787 
1 1 1   10   43   14 o   56.109   4.9886   36.562   5.3206   30.854   8.4435   40.321   6.8521   51.182   8.2485   61.036   5.6132 -9.853611 9.977279 
1 1 1   10   43   15 o   63.144   4.0550   43.907   4.4585   42.454   8.6200   44.438   5.2095   61.058   7.0588   65.229   3.9932 -4.171101 8.110008 
1 1 1   10   43   16 o   64.160   3.9177   45.712   4.4437   42.837   8.3253   46.858   5.2549   61.384   6.7813   66.936   3.9253 -5.551628 7.835488 
1 1 1   10   43   17 o   50.911   4.8310   26.864   4.2414   36.086   8.9561   24.197   4.8156   54.534   8.2115   47.289   5.0917 7.245121 9.661976 
1 1 1   10   43   18 o   35.025   6.4636   13.786   3.9338   21.656   8.5959   11.702   4.4242   38.897   10.714   31.153   7.2334 7.744148 12.92719 
1 1 1   10   43   19 o   19.229   5.9114   2.1341   3.8331   1.0554   7.8212   2.4751   4.3973   20.337   9.1534   18.120   7.4829 2.216434 11.82276 
1 1 1   10   43   20 o   59.641   4.4097   0.0000   0.0000  ?   ?    37.930   5.2600  ?   ?    59.641   4.4097      ?      ? 
1 1 1   10   43   21 o   19.896   6.2150   1.7886   3.9487   4.8939   8.9123   1.0301   4.4046   23.177   10.136   16.614   7.1947 6.562971 12.42992 
1 1 1   10   43   22 o   38.319   6.7429   19.612   4.9979   21.609   8.3549   18.499   6.2370   38.616   10.530   38.021   8.4252 0.5956078 13.48585 
1 1 1   10   43   23 o   18.306   5.9201   0.2105   4.1066   2.1538   8.5960  -0.3642   4.6745   20.959   9.5057   15.653   7.0592 5.305882 11.84022 
1 1 1   10   43   24 o   18.727   5.9749   2.1384   4.1690   1.5632   9.0338   2.2940   4.6994   20.008   9.3105   17.446   7.4910 2.561884 11.94989 
1 1 1   10   44    0 o   21.616   7.7736   6.5367   3.5828   5.2615   4.0538   11.087   7.6579   18.011   9.1261   25.221   12.587 0.000000 0.000000 
1 1 1   10   44    1 o   51.462   3.9014   26.376   3.8589   21.469   4.7252   36.200   6.6864   44.930   5.2584   57.994   5.7648 -13.06348 7.802801 
1 1 1   10   44    2 o   62.471   3.4567   42.753   4.0077   46.302   4.9777   36.211   6.7575   66.990   3.7152   57.952   5.8302 9.038185 6.913367 
1 1 1   10   44    3 o   24.292   5.0797   6.7415   2.5596   6.6968   4.4081   6.7643   3.1439   24.148   7.9153   24.437   6.3688 -0.2887974 10.15944 
1 1 1   10   44    4 o   71.827   2.9973   54.306   4.0985   51.702   6.8372   55.767   5.1205   69.998   4.8838   73.655   3.4760 -3.656601 5.994536 
1 1 1   10   44    5 o   24.796   5.2303   6.9276   3.0061   3.5105   4.2455   10.363   4.2569   19.679   7.5950   29.913   7.1931 -10.23362 10.46066 
1 1 1   10   44    6 o   62.230   3.5864   42.017   4.1899   44.306   5.2104   37.827   7.0486   65.361   3.9859   59.099   5.9634 6.262772 7.172846 
1 1 1   10   44    7 o   43.375   4.6192   21.156   3.7975   16.068   5.3767   26.222   5.3643   37.231   7.4840   49.519   5.4164 -12.28824 9.238403 
1 1 1   10   44    8 o   45.696   3.9800   23.057   3.4978   19.645   5.4711   25.416   4.5488   42.233   6.4774   49.159   4.6266 -6.925938 7.960017 
1 1 1   10   44    9 o   90.596   2.5195   83.704   4.4306   88.746   7.2760   80.732   5.5855   92.432   3.9358   88.759   3.1464 3.673042 5.038933 
1 1 1   10   44   10 f   58.580   3.3831   35.533   3.8714   40.266   6.3197   32.690   4.8981   61.370   5.1489   55.790   4.3897 5.579350 6.766154 
1 1 1   10   44   11 o   46.458   4.8120   22.172   4.1484   30.586   7.8210   18.878   4.8935   51.391   7.6093   41.525   5.8922 9.866177 9.623909 
1 1 1   10   44   12 o   23.600   7.9588   0.0000   0.0000  ?   ?    6.5935   4.4567  ?   ?    23.600   7.9588      ?      ? 
1 1 1   10   44   13 o   16.355   5.2803  -1.1999   3.7369  -5.9054   7.0415   0.6450   4.4091   16.218   7.7525   16.492   7.1710 -0.2746353 10.56051 
1 1 1   10   44   14 o   40.195   5.9222   20.685   4.0356   18.439   8.1726   21.410   4.6409   36.005   10.628   44.385   5.2280 -8.380074 11.84430 
1 1 1   10   44   15 o   22.867   6.2290   5.9589   3.8132   5.2912   7.3635   6.2035   4.4574   22.972   9.5966   22.762   7.9441 0.2102814 12.45803 
1 1 1   10   44   16 o   24.830   6.4012   7.7057   3.9259   7.0762   7.6669   7.9294   4.5706   24.474   9.9564   25.186   8.0481 -0.7117023 12.80238 
1 1 1   10   44   17 o   19.343   5.9074   2.1093   3.8490   3.3396   7.1480   1.6069   4.5678   21.261   9.1858   17.425   7.4304 3.836067 11.81477 
1 1 1   10   44   18 o   63.029   4.1075   40.651   4.5104   52.660   9.3412   37.000   5.1505   67.152   6.9552   58.906   4.3718 8.245972 8.215094 
1 1 1   10   44   19 o   20.424   6.1079   3.5973   4.0826   1.0489   8.1187   4.4598   4.7233   20.388   9.2429   20.460   7.9872 -0.7124329E-01 12.21582 
1 1 1   10   44   20 o   71.398   3.7925   53.428   4.7000   62.280   9.5705   50.615   5.3955   73.516   6.5091   69.280   3.8939 4.235893 7.584930 
1 1 1   10   44   21 o   40.643   6.3011   20.909   4.4020   24.702   9.1010   19.750   5.0295   39.823   11.047   41.464   6.0649 -1.640778 12.60222 
1 1 1   10   45    0 o   14.897   7.1089  -0.8429   5.8802  -1.9441   8.5821   0.1316   8.0731   14.571   9.9513   15.223   10.155 0.000000 0.000000 
1 1 1   10   45    1 o   64.335   3.8934   44.433   4.9198   34.383   6.7155   56.075   7.2279   56.086   5.9868   72.584   4.9790 -16.49793 7.786714 
1 1 1   10   45    2 o   18.045   5.6539  -0.5784   4.1782   2.5615   5.8615  -3.8220   5.9575   20.175   8.5017   15.914   7.4556 4.261700 11.30780 
1 1 1   10   45    3 o   39.225   5.1098   18.204   3.6669   19.345   4.5426   16.070   6.2125   42.405   5.3563   36.045   8.7035 6.359970 10.21959 
1 1 1   10   45    4 o   49.699   5.7182   29.997   5.2951   33.574   6.9181   24.938   8.2277   55.102   6.2775   44.295   9.5594 10.80692 11.43631 
1 1 1   10   45    5 o   40.071   5.9784   24.683   4.3430   29.198   4.9494   9.5666   9.0557   52.461   4.7171   27.680   10.987 24.78136 11.95681 
1 1 1   10   45    6 o   41.618   4.4752   19.758   3.5425   22.162   4.7682   16.795   5.2926   45.353   5.2567   37.883   7.2441 7.470013 8.950417 
1 1 1   10   45    7 o   71.149   3.0587   53.311   4.3477   54.217   6.3180   52.496   5.9920   71.652   4.4088   70.646   4.2409 1.006416 6.117368 
1 1 1   10   45    8 o   31.784   5.2326   12.521   3.3621   8.8716   5.2249   15.100   4.3922   26.603   8.6154   36.966   5.9409 -10.36255 10.46510 
1 1 1   10   45    9 o   44.323   5.3823   25.015   4.0189   19.061   7.3524   27.553   4.7993   37.872   9.6715   50.773   4.7262 -12.90110 10.76452 
1 1 1   10   45   10 o   21.077   6.2143   2.3225   3.8646   8.6534   7.7058   0.1951   4.4669   26.028   10.194   16.125   7.1106 9.902765 12.42851 
1 1 1   10   45   11 o   13.795   4.7008  -5.3605   3.6386  -6.3713   6.2285  -4.8369   4.4832   14.818   7.1330   12.772   6.1245 2.045944 9.401532 
1 1 1   10   45   12 o   39.848   5.6317   18.812   4.0291   20.998   7.4981   17.924   4.7774   39.646   9.5546   40.049   5.9643 -0.4032631 11.26341 
1 1 1   10   45   13 o   18.679   5.9199   0.3523   4.6026  -1.8587   7.1745   1.8987   6.0001   18.105   8.3756   19.253   8.3683 -1.148443 11.83977 
1 1 1   10   45   14 o   33.770   6.4065   13.453   3.8886   19.018   8.1553   11.816   4.4239   36.286   10.587   31.255   7.2175 5.031288 12.81308 
1 1 1   10   45   15 o   19.301   5.8314   2.5355   3.9612  -1.6484   7.5420   4.1293   4.6549   18.510   8.5724   20.091   7.9079 -1.580814 11.66278 
1 1 1   10   45   16 o   38.844   5.7612   14.053   3.9910   32.693   8.5748   8.8985   4.5091   51.174   8.3782   26.513   7.9101 24.66041 11.52231 
1 1 1   10   45   17 o   17.066   5.5973  -1.0478   3.9215  -1.7975   8.1862  -0.8246   4.4674   18.979   8.8438   15.153   6.8635 3.826539 11.19467 
1 1 1   10   45   18 o   17.322   5.5510  -5.0428   3.8960   7.0285   7.3026  -9.8455   4.6062   23.825   9.7087   10.818   5.3845 13.00723 11.10190 
1 1 1   10   45   19 o   20.402   8.0671   0.0000   0.0000  ?   ?    4.8165   4.8647  ?   ?    20.402   8.0671      ?      ? 
1 1 1   10   46    0 o   17.378   7.6342   0.1788   5.7279   10.830   8.7407  -7.8380   7.5831   23.579   12.992   11.177   8.0207 0.000000 0.000000 
1 1 1   10   46    1 o   26.043   7.0443   6.0667   4.8905   1.9786   5.7825   16.337   9.1653   19.205   8.2792   32.881   11.399 -13.67583 14.08869 
1 1 1   10   46    2 o   22.820   9.0109   5.7595   6.0618   5.7595   6.0618  ?   ?    22.820   9.0109  ?   ?       ?      ? 
1 1 1   10   46    3 o   42.679   6.5676   23.742   5.1610   24.047   6.1923   23.049   9.3398   45.789   6.7618   39.569   11.261 6.219551 13.13517 
1 1 1   10   46    4 o   54.401   5.9594   38.135   5.5229   41.482   6.6922   30.989   9.7796   61.528   5.4384   47.274   10.606 14.25339 11.91881 
1 1 1   10   46    5 o   30.113   6.6331   12.419   4.2092   12.946   4.7473   10.483   9.1022   32.676   7.4303   27.550   10.990 5.125050 13.26613 
1 1 1   10   46    6 o   56.031   5.9526   38.543   4.6623   38.666   5.1317   37.960   11.159   60.417   4.2469   51.646   11.122 8.770638 11.90520 
1 1 1   10   46    7 o   21.779   6.6559   2.0713   5.1891  -1.6023   6.4518   8.8006   8.7321   17.442   8.0193   26.117   10.625 -8.674356 13.31180 
1 1 1   10   46    8 o   34.731   6.5967   16.101   4.6793   17.025   6.7241   15.233   6.5160   35.755   9.3121   33.707   9.3462 2.047325 13.19342 
1 1 1   10   46    9 o   38.825   5.8168   17.336   3.9804   22.888   7.7505   15.347   4.6389   41.427   9.5444   36.223   6.6519 5.204144 11.63368 
1 1 1   10   46   10 f   44.328   5.5187   26.883   4.1035   16.552   7.3421   31.577   4.9486   34.341   10.053   54.316   4.5554 -19.97509 11.03738 
1 1 1   10   46   11 o   41.702   5.8974   0.0000   0.0000  ?   ?    19.476   4.9187  ?   ?    41.702   5.8974      ?      ? 
1 1 1   10   46   12 o   53.669   4.6083   33.023   4.4208   32.980   8.2219   33.040   5.2433   51.999   7.9058   55.339   4.7374 -3.339848 9.216519 
1 1 1   10   46   13 o   56.440   4.5235   36.732   4.4205   35.461   8.5281   37.199   5.1691   53.863   7.9164   59.017   4.3793 -5.153526 9.047033 
1 1 1   10   46   14 o   16.802   5.5364  -2.6439   3.7994   2.3542   7.6851  -4.2608   4.3710   20.811   9.2322   12.792   6.1133 8.018581 11.07274 
1 1 1   10   46   15 o   76.361   3.6882   62.596   4.9018   67.759   9.7617   60.855   5.6683   76.675   6.3657   76.047   3.7268 0.6281738 7.376364 
1 1 1   10   46   16 o   46.267   5.5133   23.976   4.3247   34.165   9.0103   20.927   4.9296   49.708   9.4055   42.827   5.7553 6.880730 11.02662 
1 1 1   10   47    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   47    1 o   18.300   6.1600  -4.9048   6.1830  -4.4439   8.6243  -5.3922   8.8690   18.364   8.7099   18.236   8.7132 0.1286926 12.31994 
1 1 1   10   47    2 o   69.832   5.5911   59.134   7.7609   52.353   10.887   66.138   11.066   65.016   8.3729   74.648   7.4119 -9.632111 11.18221 
1 1 1   10   47    3 o   28.540   7.8276   11.678   6.5937   16.064   9.3828   7.3985   9.2682   32.011   11.490   25.069   10.633 6.942717 15.65527 
1 1 1   10   47    4 o   28.482   7.2535   11.562   5.2440   12.090   6.5136   10.589   8.8407   29.604   9.6217   27.360   10.857 2.243973 14.50703 
1 1 1   10   47    5 o   20.785   6.7355  -0.3945   6.3008  -3.8239   8.2504   4.4047   9.7599   18.200   8.5847   23.370   10.381 -5.170362 13.47104 
1 1 1   10   47    6 o   25.084   7.2852   7.6518   5.9853   10.745   8.3918   4.4488   8.5392   27.423   10.658   22.745   9.9346 4.677603 14.57047 
1 1 1   10   47    7 o   28.458   9.1242   0.0000   0.0000  ?   ?    10.929   5.8710  ?   ?    28.458   9.1242      ?      ? 
1 1 1   10   47    8 o   22.628   8.9638   0.0000   0.0000  ?   ?    5.9040   6.0164  ?   ?    22.628   8.9638      ?      ? 
1 1 1   10   47    9 o   24.232   6.8064   6.6339   4.8168   10.663   7.9166   4.2653   6.0696   27.348   10.420   21.116   8.7599 6.231981 13.61274 
1 1 1   10   47   10 o   62.392   4.1347   44.207   5.0564   36.041   7.2773   51.828   7.0308   55.939   6.5046   68.844   5.1063 -12.90509 8.269461 
1 1 1   10   47   11 o   19.619   6.1414   1.7026   4.7059   3.6049   7.2600   0.3242   6.1800   21.191   9.2077   18.048   8.1292 3.142431 12.28270 
1 1 1   10   47   12 o   43.628   5.9127   24.634   4.9110   24.164   7.8264   24.940   6.3072   41.536   9.6053   45.719   6.8978 -4.183071 11.82546 
1 1 1   10   47   13 o   41.624   6.0106   26.270   4.3391   17.256   8.4972   29.450   5.0467   31.727   10.978   51.521   4.8977 -19.79442 12.02123 
1 1 1   10   48    0 o   48.231   11.675   31.253   9.7532   31.253   9.7532   31.253   9.7532   48.231   11.675   48.231   11.675 0.000000 0.000000 
1 1 1   10   48    1 o   34.319   8.3115   19.254   6.8821   18.844   9.7470   19.662   9.7185   33.912   11.756   34.727   11.753 -0.8145065 16.62306 
1 1 1   10   48    2 o   40.403   11.712   0.0000   0.0000  ?   ?    25.726   10.012  ?   ?    40.403   11.712      ?      ? 
1 1 1   10   48    3 o   53.053   9.8413   0.0000   0.0000  ?   ?    38.305   10.051  ?   ?    53.053   9.8413      ?      ? 
1 1 1   10   48    4 o   55.297   10.895   0.0000   0.0000  ?   ?    44.213   11.620  ?   ?    55.297   10.895      ?      ? 
1 1 1   10   48    5 o   38.615   11.359   0.0000   0.0000  ?   ?    23.498   9.3514  ?   ?    38.615   11.359      ?      ? 
1 1 1   10   48    6 o   38.157   11.401   0.0000   0.0000  ?   ?    23.435   9.3629  ?   ?    38.157   11.401      ?      ? 
1 1 1   10   48    7 o   21.048   9.5313   0.0000   0.0000  ?   ?    2.8316   8.6097  ?   ?    21.048   9.5313      ?      ? 
1 1 1   10   48    8 o   23.262   10.061   0.0000   0.0000  ?   ?    7.1275   8.5931  ?   ?    23.262   10.061      ?      ? 
1 1 1   10   48    9 o   36.842   11.352   0.0000   0.0000  ?   ?    23.921   9.1863  ?   ?    36.842   11.352      ?      ? 
1 1 1   11    0    1 o  193.095   2.1700  373.267   8.3740  368.545   11.914  377.877   11.773  191.884   3.1063  194.305   3.0311 0.000000 0.000000 
1 1 1   11    0    2 o  766.815   7.5822  5887.41  116.257  5887.41  116.257  5887.41  116.257  766.815   7.5822  766.815   7.5822 0.000000 0.000000 
1 1 1   11    0    3 o  423.501   3.7031  1789.42   27.069  1806.58   54.505  1783.81   31.187  424.747   6.4195  422.255   3.6936 0.000000 0.000000 
1 1 1   11    0    4 o  287.166   3.0688  817.982   16.536  847.069   29.129  804.151   20.086  290.854   5.0109  283.479   3.5440 0.000000 0.000000 
1 1 1   11    0    5 o  415.958   3.6383  1752.80   26.602  1687.59   51.478  1776.56   31.072  410.521   6.2731  421.395   3.6874 0.000000 0.000000 
1 1 1   11    0    6 o  816.123   5.6881  6670.11   92.823  6674.85  131.250  6665.37  131.294  816.413   8.0400  815.832   8.0484 0.000000 0.000000 
1 1 1   11    0    7 o  642.195   4.5465  4128.55   58.382  4133.82   82.579  4123.29   82.549  642.605   6.4268  641.784   6.4327 0.000000 0.000000 
1 1 1   11    0    8 o  226.924   2.2361  515.084   10.138  507.818   14.070  522.932   14.622  225.261   3.1243  228.586   3.1998 0.000000 0.000000 
1 1 1   11    0    9 o  331.313   2.6881  1098.12   17.801  1085.27   24.810  1111.77   25.556  329.316   3.7680  333.310   3.8348 0.000000 0.000000 
1 1 1   11    0   10 f  305.573   2.5558  934.269   15.613  951.797   22.251  917.269   21.913  308.397   3.6086  302.748   3.6201 0.000000 0.000000 
1 1 1   11    0   11 o   16.749   7.3029   1.9233   4.8587  -1.5465   7.4109   4.5392   6.4346   14.721   9.7971   18.777   10.833 0.000000 0.000000 
1 1 1   11    0   12 o  382.660   2.9590  1465.64   22.639  1472.54   31.950  1458.68   32.084  383.567   4.1659  381.754   4.2033 0.000000 0.000000 
1 1 1   11    0   13 o  128.803   2.3115  166.190   5.9430  163.658   8.2508  168.920   8.5674  127.785   3.2330  129.820   3.3045 0.000000 0.000000 
1 1 1   11    0   14 o  212.791   2.6411  446.357   10.570  433.185   12.833  474.139   18.637  208.029   3.0859  217.554   4.2871 0.000000 0.000000 
1 1 1   11    0   15 o   80.996   3.3707   64.345   5.2560   74.289   8.7962   58.823   6.5549   85.686   5.1719   76.306   4.3242 0.000000 0.000000 
1 1 1   11    0   16 o  168.545   2.1704  284.659   7.2999  288.387   10.091  280.566   10.573  169.712   2.9751  167.379   3.1609 0.000000 0.000000 
1 1 1   11    0   17 o   79.131   2.9973   62.947   4.7017   57.014   6.4393   69.722   6.8810   75.106   4.3166   83.157   4.1595 0.000000 0.000000 
1 1 1   11    0   18 o   39.043   6.1608   17.439   4.1847   18.636   5.7797   16.119   6.0669   41.160   7.8196   36.925   9.5224 0.000000 0.000000 
1 1 1   11    0   19 o   63.425   3.6773   42.836   4.3751   53.700   5.9734   30.263   6.4260   72.899   4.1247   53.951   6.0890 0.000000 0.000000 
1 1 1   11    0   20 o  194.877   2.1473  380.110   8.3610  396.379   11.938  364.450   11.713  198.973   3.0015  190.780   3.0716 0.000000 0.000000 
1 1 1   11    0   21 o   13.777   6.1893  -0.1485   3.8489   3.2453   5.3067  -3.9153   5.5908   16.442   9.6795   11.112   7.7159 0.000000 0.000000 
1 1 1   11    0   22 o   38.465   6.0348   16.877   4.0230   11.555   5.5335   22.843   5.8593   29.649   10.340   47.280   6.2260 0.000000 0.000000 
1 1 1   11    0   23 o   19.507   6.8148   4.0031   4.0188  -2.2319   5.7305   10.037   5.6374   12.254   8.2816   26.761   10.825 0.000000 0.000000 
1 1 1   11    0   24 o   26.583   10.445   9.7821   5.3011   9.7821   5.3011   9.7821   5.3011   26.583   10.445   26.583   10.445 0.000000 0.000000 
1 1 1   11    0   25 o   34.398   6.6943   14.333   3.9971   12.096   5.5506   16.742   5.7606   30.585   10.211   38.212   8.6594 0.000000 0.000000 
1 1 1   11    0   26 o  171.985   2.5524  296.862   8.4206  297.629   10.536  295.507   14.010  172.357   3.0586  171.614   4.0871 0.000000 0.000000 
1 1 1   11    0   27 o   14.291   6.7072  -0.8436   4.6836   1.4803   5.3120  -8.9586   9.9267   14.557   9.1081   14.025   9.8484 0.000000 0.000000 
1 1 1   11    0   28 o   64.966   3.5624   43.207   4.5554   39.235   6.4611   47.132   6.4236   61.866   5.2963   68.066   4.7658 0.000000 0.000000 
1 1 1   11    0   29 o   13.118   6.1080  -1.5825   4.0777   1.9448   5.8188  -4.9864   5.7161   15.500   9.6267   10.737   7.5204 0.000000 0.000000 
1 1 1   11    0   30 o  197.793   2.2236  391.604   8.7861  408.990   12.671  375.502   12.194  202.021   3.1377  193.566   3.1517 0.000000 0.000000 
1 1 1   11    0   31 o  163.145   2.2653  266.842   7.3839  261.099   10.350  272.794   10.537  161.355   3.2102  164.935   3.1970 0.000000 0.000000 
1 1 1   11    0   32 o  167.432   2.2591  280.918   7.5552  293.356   10.841  269.171   10.535  171.040   3.1715  163.824   3.2181 0.000000 0.000000 
1 1 1   11    0   33 o   88.571   3.0679   79.128   5.4019   75.115   7.4751   83.515   7.8151   86.203   4.3594   90.939   4.3177 0.000000 0.000000 
1 1 1   11    0   34 o   58.594   4.2912   35.388   4.9082   40.056   7.3278   31.590   6.6101   62.205   5.9925   54.983   6.1438 0.000000 0.000000 
1 1 1   11    0   35 o  202.018   2.7246  409.529   10.701  408.050   13.629  411.905   17.279  201.648   3.3815  202.387   4.2731 0.000000 0.000000 
1 1 1   11    0   36 o   53.286   7.0185   32.750   6.4090   25.710   9.5189   38.588   8.6680   46.149   11.957   60.424   7.3531 0.000000 0.000000 
1 1 1   11    0   37 o  123.565   2.6355  153.708   6.4999  155.047   9.2105  152.380   9.1741  124.104   3.7182  123.025   3.7361 0.000000 0.000000 
1 1 1   11    0   38 o   14.850   6.7252   0.9590   4.3357   1.4724   6.5054   0.5487   5.8157   15.578   9.8857   14.122   9.1205 0.000000 0.000000 
1 1 1   11    0   39 o   39.288   6.6264   18.731   4.5034   23.253   6.2343   13.796   6.5125   46.766   6.9643   31.809   11.275 0.000000 0.000000 
1 1 1   11    0   40 o   57.996   4.1158   35.200   4.6850   34.412   6.5171   36.043   6.7398   57.319   5.7920   58.674   5.8492 0.000000 0.000000 
1 1 1   11    0   41 o   46.480   5.3916   24.094   4.5517   27.704   6.4615   20.537   6.4128   50.738   6.5418   42.222   8.5722 0.000000 0.000000 
1 1 1   11    0   42 o   23.198   8.6894   8.3934   5.2128   11.164   8.5353   6.7451   6.5833   25.833   13.208   20.562   11.295 0.000000 0.000000 
1 1 1   11    0   43 o   12.907   6.3926  -8.0067   5.0245   2.0480   8.5845 -13.2461   6.1968   17.324   11.151   8.4896   6.2538 0.000000 0.000000 
1 1 1   11    0   44 o  117.294   3.5894  142.176   8.3386  138.594   12.368  145.162   11.290  115.719   5.3688  118.868   4.7657 0.000000 0.000000 
1 1 1   11    0   45 o   16.361   7.4862  -0.2553   5.7246   6.8379   8.7628  -5.5366   7.5612   20.543   12.281   12.179   8.5641 0.000000 0.000000 
1 1 1   11    0   46 o   92.882   4.2513   91.262   7.7985   93.149   11.594   89.703   10.539   93.554   6.2536   92.211   5.7608 0.000000 0.000000 
1 1 1   11    0   47 o   20.869   8.5951   7.3266   6.3235   12.200   8.6604   1.7619   9.2546   25.112   13.188   16.626   11.026 0.000000 0.000000 
1 1 1   11    0   48 o   61.661   5.8958   43.796   6.8897   37.544   9.5268   50.651   9.9759   56.456   8.9904   66.867   7.6297 0.000000 0.000000 
1 1 1   11    0   49 o   54.661   6.7971   36.502   6.6216   43.754   9.6174   29.967   9.1302   61.410   8.0499   47.911   10.954 0.000000 0.000000 
1 1 1   11    1    0 o  185.127   2.9545  343.032   10.933  343.032   10.933  343.032   10.933  185.127   2.9545  185.127   2.9545 0.000000 0.000000 
1 1 1   11    1    1 o  213.986   1.5597  457.796   6.6737  467.138   9.5556  448.900   9.3247  216.116   2.2107  211.855   2.2007 4.260803 3.119386 
1 1 1   11    1    2 o  394.994   2.3142  1549.79   17.957  1617.75   28.453  1504.80   23.151  402.128   3.5378  387.860   2.9844 14.26785 4.628461 
1 1 1   11    1    3 o  139.370   1.5123  193.001   4.1566  201.668   6.5023  187.012   5.4053  141.997   2.2896  136.743   1.9764 5.254013 3.024662 
1 1 1   11    1    4 o  285.615   2.1248  815.240   11.462  818.339   19.806  813.679   14.055  286.008   3.4625  285.221   2.4639 0.7870789 4.249660 
1 1 1   11    1    5 o  234.511   1.6574  551.690   7.5308  543.421   12.233  556.737   9.5562  233.086   2.6241  235.936   2.0252 -2.849655 3.314722 
1 1 1   11    1    6 o  111.182   1.8509  123.599   3.9710  123.815   6.5436  123.472   4.9961  111.255   2.9408  111.108   2.2483 0.1473465 3.701790 
1 1 1   11    1    7 o  314.892   1.8340  990.854   11.543  1017.23   16.701  966.726   15.972  318.900   2.6185  310.884   2.5687 8.016602 3.668089 
1 1 1   11    1    8 o  287.279   2.1187  829.045   11.553  836.680   14.281  814.587   19.653  289.218   2.4689  285.341   3.4438 3.877563 4.237385 
1 1 1   11    1    9 o  269.696   1.6924  727.463   9.1281  720.375   12.813  734.766   13.007  268.363   2.3873  271.030   2.3995 -2.666992 3.384844 
1 1 1   11    1   10 o  503.895   2.8086  2538.90   27.978  2526.24   36.827  2556.18   43.027  502.441   3.6648  505.348   4.2571 -2.906982 5.617294 
1 1 1   11    1   11 o  450.499   2.7411  2030.64   24.692  2059.84   35.360  2002.85   34.497  453.657   3.8972  447.341   3.8558 6.316223 5.482261 
1 1 1   11    1   12 o  436.623   2.3139  1906.43   20.197  1869.12   28.053  1946.58   29.102  432.193   3.2454  441.053   3.2991 -8.860657 4.627844 
1 1 1   11    1   13 o  273.664   1.8460  750.639   10.022  760.653   13.401  737.928   15.098  275.747   2.4299  271.581   2.7797 4.166321 3.692013 
1 1 1   11    1   14 o  383.558   2.2529  1470.56   17.107  1483.43   26.176  1460.97   22.601  385.003   3.3995  382.113   2.9574 2.889465 4.505846 
1 1 1   11    1   15 o  151.053   1.6467  228.662   4.9418  231.917   6.6440  224.631   7.3936  152.262   2.1818  149.844   2.4671 2.417801 3.293419 
1 1 1   11    1   16 o  420.819   2.2483  1772.30   18.923  1776.05   26.766  1768.55   26.756  421.264   3.1769  420.373   3.1824 0.8906860 4.496665 
1 1 1   11    1   17 o  123.519   1.6210  152.583   4.0033  154.942   5.7488  150.363   5.5782  124.445   2.3098  122.593   2.2751 1.852074 3.242073 
1 1 1   11    1   18 o  320.070   1.8513  1025.17   11.851  1028.15   16.805  1022.22   16.714  320.533   2.6214  319.607   2.6147 0.9254456 3.702515 
1 1 1   11    1   19 o  251.607   1.6357  633.298   8.2298  640.667   11.764  626.235   11.517  253.039   2.3245  250.174   2.3019 2.864777 3.271381 
1 1 1   11    1   20 o   56.010   2.6591   31.419   2.9653   35.520   4.2631   27.575   4.1274   59.555   3.5792   52.465   3.9334 7.089886 5.318126 
1 1 1   11    1   21 o  200.972   1.5371  404.153   6.1781  403.486   8.7205  404.825   8.7539  200.806   2.1714  201.139   2.1761 -0.3327179 3.074127 
1 1 1   11    1   22 o  140.690   1.6629  197.385   4.6303  193.303   6.0930  202.965   7.1235  138.983   2.1920  142.398   2.5013 -3.415176 3.325831 
1 1 1   11    1   23 o  239.016   1.7406  572.776   8.2555  579.646   11.044  564.075   12.429  240.658   2.2944  237.374   2.6180 3.284348 3.481157 
1 1 1   11    1   24 o   43.194   3.5879   19.085   3.0126   17.094   4.7145   20.460   3.9165   41.229   5.7175   45.160   4.3363 -3.931065 7.175884 
1 1 1   11    1   25 o  115.859   1.7805  135.363   4.0712  127.908   6.1887  141.051   5.4056  113.013   2.7380  118.704   2.2769 -5.691246 3.561060 
1 1 1   11    1   26 o   81.720   2.5667   66.356   4.0876   69.590   6.6373   64.379   5.1882   83.288   3.9846   80.152   3.2365 3.135483 5.133377 
1 1 1   11    1   27 o  129.699   1.6091  168.391   4.1735  168.995   5.9564  167.809   5.8493  129.927   2.2922  129.472   2.2589 0.4547577 3.218237 
1 1 1   11    1   28 o   47.276   3.4203   22.182   3.2073   20.298   4.2177   24.765   4.9388   44.934   4.6931   49.617   4.9769 -4.682476 6.840683 
1 1 1   11    1   29 o  109.866   1.7274  120.906   3.7948  123.666   5.3688  118.149   5.3647  111.121   2.4157  108.611   2.4697 2.510452 3.454714 
1 1 1   11    1   30 o  233.066   1.6425  543.963   7.6559  536.746   10.756  551.372   10.899  231.500   2.3231  234.633   2.3226 -3.133011 3.285060 
1 1 1   11    1   31 o  143.254   1.6349  205.539   4.6836  210.111   6.6686  201.089   6.5794  144.827   2.3023  141.682   2.3219 3.145599 3.269800 
1 1 1   11    1   32 o  183.795   1.5984  338.372   5.8754  335.697   8.2571  341.115   8.3620  183.060   2.2553  184.530   2.2657 -1.469742 3.196880 
1 1 1   11    1   33 o  110.556   1.8659  122.679   4.1175  113.697   5.8226  131.663   5.8234  106.493   2.7338  114.618   2.5404 -8.125099 3.731890 
1 1 1   11    1   34 o  117.500   1.9873  139.450   4.5988  132.956   7.0607  144.234   6.0605  115.070   3.0680  119.930   2.5267 -4.860527 3.974513 
1 1 1   11    1   35 o  135.964   1.8870  185.788   5.0946  188.159   6.8341  182.821   7.6433  136.971   2.4947  134.957   2.8318 2.013672 3.773926 
1 1 1   11    1   36 o   50.174   3.5982   25.484   3.5915   25.719   5.3732   25.294   4.8285   50.351   5.3358   49.997   4.8288 0.3538857 7.196385 
1 1 1   11    1   37 o   73.960   3.4892   55.774   4.9584   56.593   6.2323   54.362   8.1848   74.853   4.1630   73.068   5.6008 1.784424 6.978486 
1 1 1   11    1   38 o   31.641   5.4231   10.873   3.3743   10.581   5.1464   11.093   4.4689   31.183   8.1584   32.100   7.1470 -0.9168396 10.84613 
1 1 1   11    1   39 o   16.830   5.2608  -1.1219   3.4863   0.0968   4.4816  -2.9897   5.5481   17.066   7.3212   16.593   7.5566 0.4733887 10.52155 
1 1 1   11    1   40 o   29.540   5.3556   9.6575   3.2099   7.8671   4.6367   11.305   4.4480   26.883   8.0215   32.198   7.0981 -5.315260 10.71113 
1 1 1   11    1   41 o   43.436   3.8065   19.922   3.2191   24.827   4.5358   14.943   4.5695   49.131   4.6161   37.741   6.0538 11.39001 7.612916 
1 1 1   11    1   42 o   32.827   5.4685   12.157   3.5417   10.822   5.0260   13.473   4.9915   30.887   8.0539   34.767   7.3994 -3.880350 10.93693 
1 1 1   11    1   43 o   47.091   4.0662   23.330   3.8288   22.790   5.4113   23.871   5.4181   46.518   5.8163   47.663   5.6838 -1.144409 8.132376 
1 1 1   11    1   44 o   17.812   5.5833  -0.9521   4.0384   1.5907   5.7087  -3.4994   5.7137   19.604   8.3315   16.019   7.4351 3.585230 11.16668 
1 1 1   11    1   45 o   23.963   6.6932   5.6896   4.6087   6.0253   5.6627   5.0309   7.9317   23.720   8.8696   24.207   10.026 -0.4871883 13.38641 
1 1 1   11    1   46 o   19.961   6.1765   1.2634   4.7142  -1.5675   7.7855   2.9021   5.9236   19.425   8.8798   20.498   8.5877 -1.072817 12.35309 
1 1 1   11    1   47 o   39.367   6.8135   18.850   5.0939   27.752   9.0288   14.693   6.1695   45.176   10.229   33.558   9.0035 11.61824 13.62707 
1 1 1   11    1   48 o   20.321   6.3696   0.8698   4.9740  -1.9658   6.2152   5.9214   8.2956   16.902   7.8102   23.740   10.064 -6.838247 12.73930 
1 1 1   11    1   49 o   22.948   6.4319   6.0413   4.4959   3.6684   6.5548   8.1493   6.1782   20.912   8.9087   24.983   9.2798 -4.070812 12.86390 
1 1 1   11    2    0 o  184.569   2.1427  340.822   7.9070  340.822   7.9070  340.822   7.9070  184.569   2.1427  184.569   2.1427 0.000000 0.000000 
1 1 1   11    2    1 o  481.907   2.5009  2323.11   24.103  2340.62   34.319  2306.06   33.858  483.698   3.5476  480.115   3.5260 3.583130 5.001840 
1 1 1   11    2    2 o  510.806   3.1004  2631.90   28.923  2559.17   52.762  2663.14   34.582  505.652   5.2172  515.959   3.3512 -10.30658 6.200788 
1 1 1   11    2    3 o  451.982   2.4607  2033.21   21.386  2081.60   35.725  2006.18   26.698  456.127   3.9161  447.837   2.9808 8.290161 4.921457 
1 1 1   11    2    4 o  522.734   2.6880  2733.82   28.102  2738.13   39.874  2729.57   39.611  523.142   3.8110  522.326   3.7918 0.8166504 5.376039 
1 1 1   11    2    5 o  745.230   3.9949  5558.14   58.897  5571.24   90.221  5548.42   77.749  745.935   6.0475  744.525   5.2214 1.409973 7.989703 
1 1 1   11    2    6 f   90.161   2.1354   81.245   3.8185   81.876   5.7962   80.761   5.0757   90.469   3.2034   89.854   2.8244 0.6146622 4.270735 
1 1 1   11    2    7 o  325.255   1.8800  1058.19   12.229  1062.95   17.302  1053.45   17.288  325.985   2.6538  324.524   2.6636 1.460846 3.759971 
1 1 1   11    2    8 f  102.473   1.9672  104.563   3.9914  101.807   5.2535  108.328   6.1388  100.885   2.6037  104.062   2.9496 -3.176888 3.934404 
1 1 1   11    2    9 o   29.383   5.4133   8.3244   3.2297   5.6016   4.1196   12.667   5.2025   23.910   7.6408   34.856   7.6702 -10.94621 10.82655 
1 1 1   11    2   10 o  170.483   2.3604  287.260   6.5542  284.737   7.3577  296.959   14.424  168.720   2.1804  172.245   4.1871 -3.524933 4.720833 
1 1 1   11    2   11 o  198.307   1.5494  393.359   6.1452  394.944   8.7128  391.790   8.6686  198.704   2.1924  197.909   2.1900 0.7949524 3.098858 
1 1 1   11    2   12 o  103.272   1.9854  107.379   4.0694   99.993   6.0102  113.633   5.5299   99.968   3.0060  106.576   2.5943 -6.608032 3.970742 
1 1 1   11    2   13 f  195.443   1.5407  382.108   6.0224  384.340   8.5005  379.858   8.5334  196.016   2.1683  194.869   2.1895 1.146866 3.081493 
1 1 1   11    2   14 o  150.652   1.6728  228.070   5.0123  215.240   7.3600  239.166   6.8448  146.679   2.5089  154.624   2.2134 -7.945053 3.345659 
1 1 1   11    2   15 o  102.216   2.4807  110.386   4.7581   84.648   7.6544  126.594   6.0743   91.947   4.1624  112.485   2.7001 -20.53792 4.961442 
1 1 1   11    2   16 o  203.163   1.5383  412.779   6.2494  404.372   8.7491  421.536   8.9296  201.052   2.1758  205.274   2.1750 -4.222534 3.076536 
1 1 1   11    2   17 o  216.576   1.5639  469.135   6.7727  476.137   9.6904  462.449   9.4696  218.155   2.2210  214.998   2.2023 3.157562 3.127732 
1 1 1   11    2   18 o   60.301   2.5136   36.364   3.0278   33.932   4.2071   38.977   4.3611   58.212   3.6136   62.391   3.4950 -4.179634 5.027215 
1 1 1   11    2   19 o  279.068   1.7197  779.042   9.5960  767.393   13.403  791.293   13.745  276.929   2.4199  281.207   2.4440 -4.277649 3.439305 
1 1 1   11    2   20 o  195.425   1.5240  382.103   5.9564  383.533   8.4686  380.703   8.3794  195.787   2.1627  195.064   2.1479 0.7228394 3.048056 
1 1 1   11    2   21 o  195.822   1.6509  383.567   6.4089  382.387   8.5122  385.112   9.7381  195.484   2.1772  196.161   2.4822 -0.6762390 3.301748 
1 1 1   11    2   22 o  232.385   1.5936  540.421   7.4063  537.620   10.415  543.285   10.534  231.777   2.2469  232.994   2.2605 -1.216721 3.187213 
1 1 1   11    2   23 o  156.001   1.6431  243.194   5.0903  240.468   6.7884  246.695   7.6939  155.011   2.1897  156.991   2.4504 -1.979263 3.286211 
1 1 1   11    2   24 o  154.629   1.6668  237.833   5.0831  248.104   7.9472  230.721   6.6125  157.426   2.5241  151.833   2.1776 5.593613 3.333604 
1 1 1   11    2   25 o  112.996   1.8866  128.197   4.2004  125.863   6.4943  129.876   5.5074  112.096   2.8968  113.897   2.4177 -1.801743 3.773145 
1 1 1   11    2   26 o  147.367   1.9265  216.433   5.5321  222.149   8.9428  212.889   7.0411  148.912   3.0027  145.822   2.4143 3.090027 3.852928 
1 1 1   11    2   27 o  194.928   1.5552  380.263   6.0613  384.029   8.6968  376.705   8.4524  195.865   2.2201  193.992   2.1785 1.872971 3.110455 
1 1 1   11    2   28 o  130.143   1.6149  169.445   4.2002  160.419   5.8562  179.006   6.0274  126.575   2.3133  133.711   2.2539 -7.136574 3.229788 
1 1 1   11    2   29 o   73.853   2.4488   54.750   3.5653   54.939   4.6694   54.486   5.5213   74.025   3.1539   73.680   3.7468 0.3449631 4.897532 
1 1 1   11    2   30 o   65.832   2.4743   43.512   3.2562   42.170   4.6235   44.832   4.5866   64.820   3.5664   66.844   3.4308 -2.023392 4.948695 
1 1 1   11    2   31 o   26.714   5.7506   7.1590   3.4135   9.4414   4.9675   5.1170   4.6985   29.905   8.1039   23.522   8.1612 6.383160 11.50127 
1 1 1   11    2   32 o   49.491   3.2955   24.695   3.2523   22.324   4.5629   27.144   4.6369   47.060   4.8480   51.923   4.4652 -4.863232 6.590990 
1 1 1   11    2   33 o   57.958   2.8069   33.861   3.2435   35.176   4.4716   32.401   4.7119   59.163   3.7791   56.752   4.1513 2.410889 5.613805 
1 1 1   11    2   34 o   42.509   4.1031   18.169   3.4714   16.063   4.6755   20.756   5.1820   39.781   5.8766   45.237   5.7277 -5.455811 8.206136 
1 1 1   11    2   35 o   92.093   2.1209   85.201   3.9041   81.608   5.5132   88.814   5.5293   90.138   3.0582   94.049   2.9396 -3.911079 4.241892 
1 1 1   11    2   36 o   88.733   2.3181   79.176   4.0531   79.117   6.2932   79.217   5.2983   88.663   3.5490   88.802   2.9832 -0.1394424 4.636227 
1 1 1   11    2   37 o   57.369   3.3713   32.522   3.7965   37.644   6.1220   29.322   4.8395   60.905   5.0258   53.832   4.4950 7.073063 6.742671 
1 1 1   11    2   38 o   38.195   5.0497   15.408   3.7501   19.119   5.4443   12.058   5.1730   43.076   6.3194   33.315   7.8779 9.761120 10.09933 
1 1 1   11    2   39 o   32.839   4.9509   11.650   3.1542   11.908   4.5123   11.404   4.4108   33.199   7.0130   32.479   6.9903 0.7196388 9.901859 
1 1 1   11    2   40 o   45.077   4.1981   20.195   3.7044   16.324   4.7144   26.442   5.9891   39.667   5.9426   50.487   5.9313 -10.82069 8.396106 
1 1 1   11    2   41 o   17.682   5.2593   0.4601   3.3405  -3.3183   5.2602   3.0139   4.3245   15.658   7.2163   19.706   7.6529 -4.047113 10.51860 
1 1 1   11    2   42 o   17.962   5.4150   0.6723   3.4356  -0.0825   4.8406   1.4385   4.8768   17.240   7.5052   18.683   7.8077 -1.443136 10.82996 
1 1 1   11    2   43 o   44.732   4.1611   21.088   3.7212   20.603   5.1751   21.606   5.3547   44.213   5.8525   45.251   5.9167 -1.038204 8.322210 
1 1 1   11    2   44 o   23.218   6.4710   4.7655   4.6008   7.1967   5.7626   0.4910   7.6409   25.400   9.0158   21.037   9.2850 4.363705 12.94199 
1 1 1   11    2   45 o   29.577   6.4769   10.776   4.2313   10.027   6.1171   11.464   5.8590   28.596   9.3243   30.558   8.9921 -1.962124 12.95375 
1 1 1   11    2   46 o   30.267   7.0989   11.644   4.8347   13.619   8.2339   10.605   5.9727   31.587   10.818   28.947   9.1950 2.640078 14.19776 
1 1 1   11    2   47 o   40.720   6.6029   22.143   5.1637   19.788   8.9040   23.337   6.3384   36.595   11.156   44.844   7.0672 -8.249046 13.20579 
1 1 1   11    2   48 o   54.111   4.4418   33.005   4.7687   27.941   6.5170   38.842   6.9965   49.329   6.6057   58.893   5.9399 -9.564449 8.883567 
1 1 1   11    2   49 o   20.059   6.3691   1.0700   4.9646  -0.4773   6.0405   4.2910   8.7152   17.473   7.9381   22.645   9.9622 -5.171179 12.73815 
1 1 1   11    3    0 o  104.272   2.4280  108.915   5.0574  108.915   5.0574  108.915   5.0574  104.272   2.4280  104.272   2.4280 0.000000 0.000000 
1 1 1   11    3    1 o  769.532   3.9168  5964.42   58.924  5749.22   92.899  6109.27   76.218  757.758   6.1299  781.307   4.8776 -23.54791 7.833668 
1 1 1   11    3    2 o  262.031   1.8234  685.539   9.4470  694.740   14.541  678.819   12.427  263.546   2.7587  260.517   2.3851 3.028961 3.646783 
1 1 1   11    3    3 o  505.266   3.1946  2539.41   30.244  2598.27   53.334  2511.51   36.719  509.496   5.2340  501.036   3.6643 8.460205 6.389250 
1 1 1   11    3    4 o  213.414   1.7944  461.754   7.0988  438.859   12.536  472.561   8.6127  209.458   2.9925  217.370   1.9811 -7.912506 3.588878 
1 1 1   11    3    5 o  383.018   2.7196  1472.46   20.426  1443.62   32.067  1492.15   26.496  379.831   4.2213  386.204   3.4303 -6.372772 5.439298 
1 1 1   11    3    6 o  217.988   1.9726  482.187   8.1380  453.611   13.766  497.539   10.090  212.941   3.2323  223.035   2.2620 -10.09430 3.945171 
1 1 1   11    3    7 o  318.468   1.9116  1015.36   11.783  1011.13   19.245  1017.90   14.903  317.926   3.0267  319.010   2.3357 -1.084351 3.823126 
1 1 1   11    3    8 o  124.517   1.6642  155.014   4.1434  150.475   5.7957  159.758   5.9257  122.653   2.3627  126.381   2.3444 -3.727196 3.328411 
1 1 1   11    3    9 o  307.290   1.9483  946.476   11.888  960.843   15.954  928.542   17.826  309.925   2.5739  304.656   2.9255 5.268341 3.896600 
1 1 1   11    3   10 o  189.733   1.9033  354.220   6.6730  345.093   7.9774  375.487   12.177  185.743   2.1474  193.723   3.1430 -7.979324 3.806529 
1 1 1   11    3   11 o  271.608   1.8518  739.187   9.9390  745.805   13.114  730.256   15.235  273.048   2.4014  270.169   2.8195 2.878845 3.703599 
1 1 1   11    3   12 o  193.056   2.0103  373.764   7.5491  376.685   9.6355  369.121   12.148  194.046   2.4828  192.065   3.1625 1.981445 4.020624 
1 1 1   11    3   13 o  271.413   1.9602  734.633   10.605  709.753   14.325  764.803   15.774  266.349   2.6891  276.477   2.8527 -10.12827 3.920336 
1 1 1   11    3   14 o  148.332   1.8045  220.137   5.3333  220.314   7.2375  219.927   7.8894  148.400   2.4385  148.264   2.6606 0.1361389 3.609019 
1 1 1   11    3   15 o  331.870   2.0449  1100.89   13.430  1094.15   17.728  1109.98   20.575  330.692   2.6804  333.047   3.0889 -2.355591 4.089736 
1 1 1   11    3   16 o  142.335   1.5772  202.629   4.4894  199.522   6.2905  205.855   6.4091  141.223   2.2272  143.447   2.2340 -2.223587 3.154498 
1 1 1   11    3   17 o  234.057   1.5956  547.998   7.4683  554.082   10.661  542.135   10.465  235.332   2.2651  232.781   2.2478 2.550095 3.191175 
1 1 1   11    3   18 o  140.323   1.5452  196.426   4.3297  186.620   5.9238  207.673   6.3440  136.575   2.1687  144.072   2.2017 -7.497025 3.090412 
1 1 1   11    3   19 o   26.605   5.4138   7.1519   3.0256   6.1309   4.0210   8.4844   4.5936   24.634   7.4941   28.577   7.8150 -3.942446 10.82757 
1 1 1   11    3   20 f  244.573   1.7443  598.616   8.4538  598.775   11.222  598.407   12.854  244.623   2.2938  244.524   2.6284 0.9890747E-01 3.488555 
1 1 1   11    3   21 o  251.201   1.6359  631.482   8.2187  630.625   11.588  632.349   11.659  251.029   2.3080  251.372   2.3191 -0.3421326 3.271838 
1 1 1   11    3   22 o  255.734   1.6529  654.550   8.4541  652.508   11.961  656.589   11.951  255.334   2.3422  256.133   2.3330 -0.7981873 3.305839 
1 1 1   11    3   23 o  136.329   1.8173  186.004   4.9518  187.312   7.1440  184.795   6.8700  136.788   2.6113  135.870   2.5281 0.9175110 3.634632 
1 1 1   11    3   24 o  260.368   2.0865  673.500   10.095  693.682   18.109  664.400   12.160  263.103   3.4415  257.633   2.3599 5.470154 4.172922 
1 1 1   11    3   25 o  167.101   1.5243  279.417   5.0930  270.851   7.1475  288.254   7.2591  164.498   2.1725  169.703   2.1388 -5.204971 3.048631 
1 1 1   11    3   26 o   69.985   2.4912   49.080   3.4856   51.053   4.9824   47.188   4.8780   71.364   3.4908   68.606   3.5550 2.757919 4.982380 
1 1 1   11    3   27 o   47.938   3.3341   22.465   3.1421   26.538   5.0444   19.883   4.0164   51.382   4.9086   44.494   4.5134 6.888905 6.668264 
1 1 1   11    3   28 o  113.696   1.6947  129.449   3.8533  127.248   5.4380  131.668   5.4609  112.724   2.4121  114.667   2.3812 -1.943184 3.389413 
1 1 1   11    3   29 o  137.195   1.6363  188.353   4.4882  193.307   6.4586  183.727   6.2414  138.937   2.3243  135.452   2.3039 3.485123 3.272670 
1 1 1   11    3   30 o   35.869   4.8753   13.877   3.3279   16.384   4.3788   10.449   5.1206   40.304   5.4321   31.434   8.0972 8.870367 9.750524 
1 1 1   11    3   31 o   80.287   2.1594   64.575   3.4625   59.921   4.8112   69.576   4.9871   77.285   3.1126   83.289   2.9939 -6.004120 4.318766 
1 1 1   11    3   32 o   42.331   3.6779   18.086   3.1084   19.499   4.4333   16.719   4.3595   43.970   5.0413   40.693   5.3566 3.276749 7.355862 
1 1 1   11    3   33 o   92.809   2.4191   86.696   4.4743   78.296   6.3263   95.103   6.3289   88.282   3.5830   97.337   3.2510 -9.054749 4.838105 
1 1 1   11    3   34 o   69.768   2.6499   49.172   3.6821   52.854   5.1219   45.235   5.2969   72.505   3.5321   67.030   3.9511 5.474335 5.299757 
1 1 1   11    3   35 o   79.289   2.3306   63.142   3.6827   70.634   5.3032   56.164   5.1179   83.844   3.1625   74.734   3.4241 9.109894 4.661141 
1 1 1   11    3   36 o  138.186   2.1508  191.069   5.5803  194.165   9.7812  189.575   6.7945  138.901   3.5209  137.471   2.4713 1.430176 4.301655 
1 1 1   11    3   37 o  118.469   1.8189  140.855   4.3089  143.152   6.1712  138.669   6.0189  119.410   2.5841  117.529   2.5606 1.880356 3.637875 
1 1 1   11    3   38 o   22.864   5.4445   4.8303   3.1787   1.4184   4.6395   7.8490   4.3640   18.706   7.6997   27.023   7.6998 -8.317007 10.88909 
1 1 1   11    3   39 o   57.813   3.2464   34.717   3.6561   30.602   5.6459   37.689   4.7980   54.661   5.1644   60.964   3.9351 -6.302650 6.492819 
1 1 1   11    3   40 o   57.050   3.0294   33.185   3.4564   33.005   4.8681   33.367   4.9085   56.896   4.2780   57.204   4.2903 -0.3080788 6.058727 
1 1 1   11    3   41 o   15.207   5.0030  -4.0697   3.6470  -5.5294   4.8846  -2.2308   5.4822   13.680   6.5197   16.734   7.5903 -3.053973 10.00599 
1 1 1   11    3   42 f   21.996   6.0703   2.8161   3.9940   7.4763   6.2408  -0.4164   5.1977   26.458   9.3834   17.534   7.7037 8.924404 12.14064 
1 1 1   11    3   43 o   40.313   5.8685   15.657   4.4309   10.773   5.2528   27.705   8.2498   30.620   8.3494   50.005   8.2490 -19.38449 11.73704 
1 1 1   11    3   44 o   38.133   5.5585   16.435   4.1976   23.860   6.2763   10.426   5.6461   46.733   6.7150   29.532   8.8597 17.20149 11.11690 
1 1 1   11    3   45 o   32.937   5.9259   12.789   3.8961   10.886   5.1295   15.385   5.9901   30.122   8.2674   35.751   8.4921 -5.629185 11.85180 
1 1 1   11    3   46 o   32.335   6.2043   13.217   4.2149   10.067   6.0629   16.164   5.8637   28.202   9.2829   36.467   8.2340 -8.264925 12.40851 
1 1 1   11    3   47 o   27.841   6.6210   10.293   4.3717   9.4888   6.2266   11.074   6.1395   26.855   9.3876   28.826   9.3395 -1.970541 13.24204 
1 1 1   11    3   48 o   30.317   7.2386   13.186   5.1254   12.534   9.2016   13.479   6.1714   28.948   11.179   31.686   9.1983 -2.737856 14.47718 
1 1 1   11    3   49 o   28.153   6.6921   10.951   4.4659   9.9728   6.2770   11.954   6.3552   26.977   9.4259   29.329   9.5020 -2.351583 13.38420 
1 1 1   11    4    0 o   54.461   3.9392   30.131   4.2457   30.131   4.2457   30.131   4.2457   54.461   3.9392   54.461   3.9392 0.000000 0.000000 
1 1 1   11    4    1 o  195.177   1.8908  387.963   7.0324  357.294   11.653  405.532   8.8195  188.992   3.0828  201.362   2.1900 -12.36996 3.781509 
1 1 1   11    4    2 o  454.875   2.5867  2068.52   23.263  2080.20   35.752  2059.94   30.635  455.973   3.9205  453.778   3.3756 2.195038 5.173443 
1 1 1   11    4    3 o  205.026   1.5794  423.710   6.2687  407.047   10.137  434.029   7.9769  201.732   2.5124  208.320   1.9146 -6.588364 3.158797 
1 1 1   11    4    4 o  393.059   2.4493  1539.65   16.647  1557.46   33.471  1533.79   19.189  394.523   4.2419  391.595   2.4500 2.927124 4.898622 
1 1 1   11    4    5 o  283.146   2.0589  813.271   10.614  774.439   19.359  829.963   12.692  278.227   3.4790  288.066   2.2030 -9.839050 4.117843 
1 1 1   11    4    6 o  544.748   2.8805  2952.85   30.137  3028.16   50.498  2911.19   37.559  550.066   4.5902  539.430   3.4814 10.63672 5.761067 
1 1 1   11    4    7 o  319.038   1.9241  1014.04   11.796  1032.92   19.712  1003.51   14.723  321.328   3.0672  316.747   2.3241 4.581390 3.848289 
1 1 1   11    4    8 o  347.818   2.1163  1212.95   14.577  1190.54   22.119  1230.16   19.381  344.960   3.2060  350.676   2.7635 -5.715271 4.232610 
1 1 1   11    4    9 o  336.891   2.4604  1127.89   16.167  1101.68   20.578  1170.16   26.132  331.834   3.1006  341.948   3.8211 -10.11319 4.920802 
1 1 1   11    4   10 o  306.796   1.8142  941.587   11.132  943.008   15.733  940.163   15.753  307.027   2.5622  306.564   2.5692 0.4638367 3.628453 
1 1 1   11    4   11 o  224.341   1.5852  503.433   7.1123  504.727   10.093  502.158   10.024  224.627   2.2465  224.055   2.2370 0.5721588 3.170343 
1 1 1   11    4   12 o  576.448   3.1661  3318.87   36.010  3377.03   55.917  3277.67   47.069  580.694   4.8146  572.201   4.1130 8.492737 6.332253 
1 1 1   11    4   13 o  357.338   2.1364  1279.66   15.180  1258.59   22.626  1296.91   20.470  354.646   3.1899  360.030   2.8429 -5.384003 4.272880 
1 1 1   11    4   14 o  374.151   2.5389  1397.80   17.812  1391.56   21.674  1410.76   31.262  372.927   2.9060  375.375   4.1641 -2.447693 5.077804 
1 1 1   11    4   15 o  172.550   1.8921  295.224   6.1262  290.320   7.4378  305.569   10.803  170.357   2.1830  174.743   3.0910 -4.385269 3.784192 
1 1 1   11    4   16 o  152.552   1.6981  233.934   5.0885  238.936   6.6398  226.815   7.9211  154.545   2.1482  150.559   2.6306 3.985626 3.396250 
1 1 1   11    4   17 o   61.779   2.4176   38.225   2.9855   39.723   4.2233   36.727   4.2209   62.992   3.3523   60.567   3.4845 2.424721 4.835195 
1 1 1   11    4   18 o  165.589   1.6351  274.657   5.3800  277.091   7.2262  271.630   8.0584  166.418   2.1711  164.759   2.4455 1.659302 3.270210 
1 1 1   11    4   19 o   82.045   2.0158   67.419   3.3045   70.952   4.6749   63.890   4.6716   84.197   2.7761   79.893   2.9236 4.303719 4.031689 
1 1 1   11    4   20 o   69.929   2.2376   48.947   3.1223   53.494   4.4732   44.625   4.3603   73.098   3.0597   66.759   3.2657 6.339256 4.475103 
1 1 1   11    4   21 o  113.374   1.6544  128.567   3.7498  133.727   5.3675  123.647   5.2407  115.596   2.3217  111.153   2.3574 4.443359 3.308728 
1 1 1   11    4   22 o   64.867   2.5698   42.981   3.2639   37.016   4.9278   47.644   4.3564   60.763   4.0549   68.971   3.1582 -8.207699 5.139655 
1 1 1   11    4   23 o  155.463   1.6470  240.931   5.0705  235.279   6.6808  248.612   7.7872  153.329   2.1786  157.597   2.4706 -4.267563 3.293945 
1 1 1   11    4   24 o   17.985   5.0098   1.1676   2.8847  -2.5020   4.4159   3.8992   3.8099   15.049   6.8198   20.921   7.3404 -5.872335 10.01954 
1 1 1   11    4   25 o   61.053   2.4813   37.354   3.0283   37.740   4.3602   36.995   4.2091   61.355   3.5532   60.750   3.4643 0.6048889 4.962510 
1 1 1   11    4   26 o  139.042   1.7349  193.282   4.8210  202.503   6.9691  184.820   6.6761  142.218   2.4502  135.866   2.4569 6.351456 3.469801 
1 1 1   11    4   27 f   98.518   1.8204   97.153   3.5833   98.171   5.1977   96.232   4.9467   99.007   2.6249   98.030   2.5231 0.9768982 3.640872 
1 1 1   11    4   28 o  180.906   1.6837  325.009   5.9944  342.549   9.4594  313.240   7.7489  184.931   2.5576  176.881   2.1904 8.050308 3.367350 
1 1 1   11    4   29 o   52.812   3.0024   27.997   3.1661   30.314   4.5505   25.823   4.4079   54.934   4.1418   50.690   4.3479 4.243866 6.004852 
1 1 1   11    4   30 o   92.320   2.1383   84.470   3.8930   91.208   6.1248   79.903   5.0427   95.357   3.2115   89.283   2.8240 6.074471 4.276502 
1 1 1   11    4   31 f  136.053   1.8416  184.604   4.9497  179.859   6.4731  191.285   7.6806  133.980   2.4157  138.126   2.7803 -4.146179 3.683129 
1 1 1   11    4   32 o   19.200   5.2237   1.0755   3.2776   5.4483   4.3552  -4.6362   4.9774   23.679   7.8676   14.721   6.8737 8.957888 10.44734 
1 1 1   11    4   33 o  162.233   1.9559  263.865   6.3436  274.740   9.0553  253.385   8.8894  165.520   2.7354  158.947   2.7963 6.573151 3.911776 
1 1 1   11    4   34 o   50.739   3.5349   25.927   3.5639   25.217   4.7489   26.842   5.3927   49.973   4.7514   51.505   5.2351 -1.531937 7.069794 
1 1 1   11    4   35 o   83.957   3.0281   72.342   4.9580   77.758   6.4900   64.750   7.6833   87.892   3.6921   80.023   4.8007 7.868607 6.056235 
1 1 1   11    4   36 o   31.906   5.3151   10.821   3.3259   11.550   4.9840   10.236   4.4656   32.848   7.7103   30.964   7.3179 1.884544 10.63017 
1 1 1   11    4   37 o   61.595   2.7714   38.272   3.4128   39.088   4.9084   37.508   4.7484   62.227   3.9440   60.963   3.8945 1.263802 5.542780 
1 1 1   11    4   38 o   64.049   2.7091   41.504   3.4702   41.850   4.9162   41.160   4.8992   64.318   3.8218   63.781   3.8406 0.5364532 5.418189 
1 1 1   11    4   39 o   53.368   3.1372   29.146   3.3103   23.971   4.6462   34.481   4.7177   48.451   4.7947   58.284   4.0472 -9.832535 6.274436 
1 1 1   11    4   40 o   28.254   5.4634   8.3502   3.3534   4.5612   4.5172   13.002   5.0051   22.075   7.9676   34.433   7.4774 -12.35818 10.92679 
1 1 1   11    4   41 o   55.071   3.3587   31.796   3.6226   28.009   5.4954   34.706   4.8175   51.920   5.2921   58.222   4.1372 -6.301243 6.717400 
1 1 1   11    4   42 o   26.651   6.2575   8.0080   3.9467   9.3464   4.9806   5.7493   6.4702   28.638   8.2472   24.664   9.4133 3.973389 12.51507 
1 1 1   11    4   43 o   49.196   4.0960   25.322   3.9276   24.676   5.0000   26.364   6.3469   48.651   5.1386   49.742   6.3799 -1.090588 8.191956 
1 1 1   11    4   44 o   17.084   5.4560  -2.0760   4.0654  -4.8204   5.7355   0.6950   5.7632   15.283   7.1940   18.885   8.2048 -3.601918 10.91202 
1 1 1   11    4   45 o   36.817   6.0133   16.421   4.3824   19.845   6.1866   12.972   6.2088   41.291   7.7765   32.343   9.1742 8.948421 12.02662 
1 1 1   11    4   46 o   36.508   6.1152   16.519   4.4047   18.262   6.3299   14.882   6.1332   38.611   8.4300   34.406   8.8611 4.204353 12.23047 
1 1 1   11    4   47 f   27.293   6.4782   9.6365   4.3697   6.0658   6.2099   13.139   6.1500   23.129   9.1242   31.457   9.1986 -8.328104 12.95631 
1 1 1   11    4   48 o   56.596   4.3152   36.105   4.8640   40.188   6.9750   32.239   6.7865   60.009   5.8116   53.183   6.3803 6.826431 8.630335 
1 1 1   11    4   49 o   23.703   6.5299   6.9753   4.4854   8.0333   6.2780   5.8720   6.4109   24.767   9.3235   22.639   9.1451 2.128429 13.05989 
1 1 1   11    5    0 o   93.092   3.2852   87.000   6.0998   87.000   6.0998   87.000   6.0998   93.092   3.2852   93.092   3.2852 0.000000 0.000000 
1 1 1   11    5    1 o  246.894   1.7521  610.106   8.5544  606.943   13.101  612.457   11.294  246.332   2.6593  247.456   2.2821 -1.124435 3.504238 
1 1 1   11    5    2 o  207.870   1.5937  431.341   6.4008  435.383   10.536  428.977   8.0584  208.635   2.5249  207.104   1.9455 1.531097 3.187485 
1 1 1   11    5    3 o  298.619   2.0149  904.110   10.630  866.063   20.398  918.293   12.454  294.227   3.4664  303.011   2.0551 -8.783966 4.029861 
1 1 1   11    5    4 o  265.095   1.9073  709.908   8.9043  688.214   17.225  717.819   10.402  262.287   3.2837  267.903   1.9414 -5.616180 3.814610 
1 1 1   11    5    5 o  116.076   1.9275  136.359   3.9096  131.509   7.6439  138.078   4.5497  114.653   3.3335  117.498   1.9361 -2.844940 3.854943 
1 1 1   11    5    6 o  121.596   1.7692  146.869   4.1011  151.248   6.9934  144.574   5.0630  122.963   2.8437  120.228   2.1056 2.734581 3.538377 
1 1 1   11    5    7 o  142.315   1.9662  202.789   5.1648  202.128   9.3062  203.083   6.2088  142.138   3.2736  142.492   2.1786 -0.3542023 3.932313 
1 1 1   11    5    8 o  215.102   1.8144  462.967   7.8034  453.687   11.085  472.084   10.987  212.964   2.6025  217.241   2.5288 -4.277069 3.628760 
1 1 1   11    5    9 o  301.436   1.7936  908.771   10.811  899.975   15.120  917.974   15.465  299.944   2.5204  302.927   2.5526 -2.983215 3.587204 
1 1 1   11    5   10 o  321.150   1.8565  1031.75   11.924  1039.65   16.918  1023.96   16.809  322.371   2.6240  319.929   2.6271 2.442139 3.713028 
1 1 1   11    5   11 o  104.621   1.8954  109.520   3.9555  109.291   5.8065  109.718   5.4030  104.517   2.7778  104.725   2.5796 -0.2074051 3.790848 
1 1 1   11    5   12 o  315.620   2.2187  995.769   13.293  1000.05   22.734  993.544   16.386  316.104   3.5959  315.136   2.5998 0.9672852 4.437300 
1 1 1   11    5   13 o  207.881   1.6520  432.144   6.8224  433.675   10.269  430.934   9.1277  208.206   2.4662  207.556   2.1989 0.6503448 3.304088 
1 1 1   11    5   14 o  250.597   1.6361  628.060   8.1979  621.078   11.444  635.422   11.749  249.168   2.2964  252.027   2.3310 -2.859512 3.272144 
1 1 1   11    5   15 o  161.553   1.6330  260.801   5.2249  258.977   6.9115  263.233   7.9816  160.899   2.1478  162.206   2.4603 -1.307510 3.265918 
1 1 1   11    5   16 o  348.393   2.3754  1215.02   15.689  1215.05   19.324  1214.95   26.874  348.457   2.7729  348.330   3.8576 0.1263123 4.750781 
1 1 1   11    5   17 o  143.386   1.9660  207.904   5.2599  211.867   6.4104  199.737   9.2020  145.520   2.2026  141.252   3.2573 4.268646 3.932090 
1 1 1   11    5   18 o  187.531   1.6812  351.981   6.1962  352.367   8.0501  351.420   9.7057  187.667   2.1448  187.394   2.5897 0.2736053 3.362499 
1 1 1   11    5   19 o  182.926   1.5120  334.737   5.5310  331.034   7.7542  338.573   7.8917  181.897   2.1315  183.956   2.1450 -2.059128 3.023946 
1 1 1   11    5   20 o  316.454   1.8430  1002.27   11.664  994.136   16.452  1010.48   16.539  315.164   2.6100  317.745   2.6026 -2.580872 3.685904 
1 1 1   11    5   21 o  243.624   1.7549  595.961   8.4769  578.841   12.759  609.490   11.342  240.467   2.6530  246.783   2.2979 -6.316025 3.509853 
1 1 1   11    5   22 o  297.363   1.7856  885.132   10.619  883.152   15.030  887.105   15.005  297.030   2.5301  297.695   2.5203 -0.6651001 3.571152 
1 1 1   11    5   23 o  270.146   1.8282  730.480   9.7879  729.827   12.994  731.337   14.882  270.026   2.4060  270.265   2.7533 -0.2396545 3.656422 
1 1 1   11    5   24 o  151.461   1.6657  229.842   4.9871  228.307   7.6453  230.980   6.5796  151.008   2.5314  151.913   2.1656 -0.9058228 3.331346 
1 1 1   11    5   25 o  214.552   1.5650  460.812   6.7149  456.972   9.5263  464.604   9.4666  213.662   2.2293  215.442   2.1970 -1.779999 3.129951 
1 1 1   11    5   26 o  189.213   1.7231  358.448   6.5203  358.281   9.2805  358.610   9.1628  189.168   2.4530  189.258   2.4207 -0.8984375E-01 3.446291 
1 1 1   11    5   27 o  109.591   1.7409  120.443   3.8097  115.966   5.4762  124.641   5.3034  107.610   2.5445  111.572   2.3767 -3.962624 3.481787 
1 1 1   11    5   28 o  153.827   1.5724  236.898   4.8354  237.643   6.9485  236.199   6.7331  154.058   2.2551  153.595   2.1918 0.4633636 3.144807 
1 1 1   11    5   29 o   66.244   2.7141   43.565   3.4949   46.097   5.7241   42.060   4.4130   67.734   4.2254   64.753   3.4075 2.980606 5.428218 
1 1 1   11    5   30 o   72.850   2.3303   53.137   3.3917   56.272   4.9221   50.302   4.6803   74.892   3.2861   70.807   3.3050 4.085693 4.660613 
1 1 1   11    5   31 f   88.450   2.1842   78.204   3.8448   75.772   5.1534   81.257   5.7741   86.917   2.9645   89.984   3.2084 -3.067566 4.368318 
1 1 1   11    5   32 o  124.697   1.9542  155.366   4.8317  152.121   6.3954  159.680   7.3750  123.203   2.5955  126.191   2.9222 -2.987167 3.908378 
1 1 1   11    5   33 o   49.466   3.5464   24.585   3.4679   25.556   5.3696   23.890   4.5423   50.266   5.3412   48.665   4.6669 1.601635 7.092816 
1 1 1   11    5   34 o   67.170   2.8626   44.180   3.7239   50.396   6.2416   40.744   4.6402   70.692   4.4147   63.648   3.6452 7.043690 5.725102 
1 1 1   11    5   35 o   42.291   4.1032   18.357   3.4277   21.311   4.8024   15.289   4.8939   45.858   5.2362   38.725   6.3187 7.132572 8.206337 
1 1 1   11    5   36 o   28.706   4.8403   8.6144   3.3289   0.4356   4.9163   15.539   4.5237   18.337   7.7594   39.076   5.7884 -20.73899 9.680570 
1 1 1   11    5   37 o   35.828   4.8316   13.599   3.3530   18.002   4.8175   9.4613   4.6698   41.998   5.7354   29.658   7.7770 12.33936 9.663133 
1 1 1   11    5   38 o   67.885   2.5777   46.467   3.4937   50.451   5.0768   42.882   4.8151   70.653   3.5928   65.118   3.6972 5.534874 5.155341 
1 1 1   11    5   39 o   25.035   5.5846   6.6298   3.1274   6.2307   4.5374   6.9911   4.3166   24.512   8.0306   25.557   7.7627 -1.044867 11.16913 
1 1 1   11    5   40 o   16.025   5.0766  -1.5966   3.3474  -3.0643   5.2970  -0.6208   4.3191   16.007   7.3204   16.042   7.0355 -0.3424644E-01 10.15318 
1 1 1   11    5   41 o   45.377   3.9015   21.099   3.5033   24.044   5.4613   19.040   4.5667   47.962   5.6933   42.792   5.3359 5.169529 7.802963 
1 1 1   11    5   42 o   41.400   4.8301   18.263   3.7478   17.289   4.6530   20.063   6.3237   40.518   5.7418   42.281   7.7685 -1.763378 9.660183 
1 1 1   11    5   43 o   44.140   4.3242   20.836   3.7845   22.756   5.2135   18.698   5.5022   46.511   5.6047   41.770   6.5864 4.741035 8.648308 
1 1 1   11    5   44 o   28.622   7.1116   9.4838   4.8391   11.527   8.3854   8.4637   5.9252   30.384   10.867   26.859   9.1769 3.525202 14.22317 
1 1 1   11    5   45 o   37.634   6.0665   17.209   4.4768   19.172   6.1783   15.039   6.4959   40.451   7.9192   34.816   9.1922 5.634457 12.13298 
1 1 1   11    5   46 o   20.086   5.8697   1.5464   4.2399  -4.0610   6.0724   6.8806   5.9227   15.857   7.4468   24.315   9.0751 -8.457903 11.73935 
1 1 1   11    5   47 o   17.703   5.5256  -2.0174   4.2400  -8.7759   5.9527   4.9427   6.0409   13.468   6.5907   21.937   8.8708 -8.468395 11.05119 
1 1 1   11    5   48 o   23.943   9.1237   7.0995   6.0703   7.0995   6.0703  ?   ?    23.943   9.1237  ?   ?       ?      ? 
1 1 1   11    5   49 o   22.580   6.8106   5.1170   5.2391   6.4507   8.8131   4.3881   6.5154   23.843   10.249   21.318   8.9723 2.524990 13.62121 
1 1 1   11    6    0 f   98.815   2.7469  101.388   4.9534  106.893   6.0113   89.743   8.7426  103.258   2.9160   94.372   4.6561 0.000000 0.000000 
1 1 1   11    6    1 o  183.434   1.6387  336.313   5.9498  338.162   9.1034  334.934   7.8612  183.872   2.4755  182.997   2.1479 0.8748169 3.277419 
1 1 1   11    6    2 f  388.319   2.1804  1509.95   16.401  1502.33   26.727  1514.56   20.772  387.516   3.4485  389.123   2.6691 -1.607300 4.360818 
1 1 1   11    6    3 o  409.920   2.5213  1679.59   17.953  1684.26   35.773  1678.03   20.756  410.253   4.3599  409.588   2.5337 0.6641846 5.042690 
1 1 1   11    6    4 o  315.763   2.1402  1009.19   12.412  967.453   22.338  1027.83   14.928  310.962   3.5917  320.565   2.3284 -9.602966 4.280434 
1 1 1   11    6    5 o  383.049   2.4608  1454.68   16.969  1498.51   32.175  1437.79   19.972  386.970   4.1573  379.128   2.6339 7.841339 4.921505 
1 1 1   11    6    6 o   76.168   2.6802   55.082   3.7740   65.825   7.0514   50.769   4.4677   81.099   4.3474   71.237   3.1358 9.861832 5.360320 
1 1 1   11    6    7 o  203.809   1.7899  415.440   7.2853  416.752   10.601  414.266   10.028  204.112   2.5969  203.506   2.4639 0.6064148 3.579791 
1 1 1   11    6    8 o  213.832   1.7217  456.603   7.2700  462.245   11.242  452.548   9.5312  214.960   2.6149  212.704   2.2405 2.256470 3.443455 
1 1 1   11    6    9 o  191.215   1.9056  361.889   6.7590  376.145   12.194  355.566   8.1209  193.890   3.1444  188.540   2.1536 5.350128 3.811248 
1 1 1   11    6   10 o  239.100   1.7666  572.894   8.3291  565.904   12.866  577.937   10.928  237.835   2.7048  240.365   2.2732 -2.530869 3.533211 
1 1 1   11    6   11 o  448.125   2.5553  2009.01   22.643  2015.30   34.761  2004.36   29.842  448.708   3.8735  447.543   3.3340 1.164459 5.110692 
1 1 1   11    6   12 o  234.294   2.5465  544.790   9.4712  557.024   21.515  541.850   10.548  235.852   4.5611  232.737   2.2661 3.114471 5.093031 
1 1 1   11    6   13 o  188.219   1.9346  351.086   6.7142  363.089   12.230  345.908   8.0329  190.482   3.2103  185.956   2.1599 4.525177 3.869270 
1 1 1   11    6   14 o  206.209   1.6523  424.208   6.7516  416.951   8.9254  433.914   10.323  204.158   2.1859  208.259   2.4783 -4.101181 3.304574 
1 1 1   11    6   15 o  319.805   2.2410  1020.64   13.581  1014.44   16.694  1032.78   23.353  318.414   2.6214  321.196   3.6354 -2.782043 4.481937 
1 1 1   11    6   16 o  251.788   1.7468  633.656   8.7236  639.560   13.246  629.133   11.593  252.813   2.6196  250.762   2.3116 2.051270 3.493685 
1 1 1   11    6   17 o  168.624   1.5128  284.187   5.0992  275.579   7.0705  293.517   7.3611  165.966   2.1301  171.282   2.1488 -5.315842 3.025694 
1 1 1   11    6   18 o   59.285   2.5339   35.238   3.0010   33.728   4.2801   36.697   4.2090   58.032   3.6876   60.538   3.4763 -2.505859 5.067896 
1 1 1   11    6   19 o  183.970   1.7851  338.581   6.5621  336.048   9.0728  341.360   9.5025  183.251   2.4755  184.689   2.5726 -1.437454 3.570191 
1 1 1   11    6   20 o  127.339   1.8793  162.440   4.7813  170.360   6.7452  154.441   6.7784  130.464   2.5851  124.213   2.7285 6.251274 3.758674 
1 1 1   11    6   21 o  164.240   1.5094  269.952   4.9578  266.336   7.0191  273.552   7.0037  163.141   2.1512  165.338   2.1180 -2.196991 3.018893 
1 1 1   11    6   22 o   87.341   1.8945   76.239   3.3063   79.543   4.8031   73.264   4.5580   89.136   2.6943   85.546   2.6641 3.589455 3.788975 
1 1 1   11    6   23 o  117.282   1.7717  137.712   4.1174  137.823   5.4654  137.566   6.2614  117.345   2.3288  117.219   2.6708 0.1261444 3.543492 
1 1 1   11    6   24 o   95.376   1.7960   91.069   3.4254   91.664   4.8903   90.496   4.7993   95.681   2.5555   95.071   2.5241 0.6103592 3.591904 
1 1 1   11    6   25 f   49.969   2.9077   25.074   2.9018   24.638   4.1953   25.473   4.0180   49.548   4.2336   50.390   3.9869 -0.8421707 5.815370 
1 1 1   11    6   26 f  104.255   1.9163  108.789   3.9944  112.325   5.7261  105.438   5.5749  105.904   2.7034  102.606   2.7167 3.298409 3.832594 
1 1 1   11    6   27 o   78.563   2.3079   60.851   3.5511   66.776   5.7319   57.160   4.5239   81.600   3.5122   75.526   2.9949 6.074265 4.615721 
1 1 1   11    6   28 o  179.501   1.5678  322.290   5.6220  328.892   8.1826  316.387   7.7375  181.236   2.2575  177.765   2.1763 3.470901 3.135669 
1 1 1   11    6   29 o   75.287   2.2372   56.852   3.3667   56.282   4.8288   57.392   4.6964   74.916   3.2228   75.658   3.1037 -0.7425995 4.474324 
1 1 1   11    6   30 o  218.259   2.1215  476.756   9.0341  473.433   11.549  481.994   14.501  217.347   2.6569  219.171   3.3081 -1.824203 4.242934 
1 1 1   11    6   31 o   46.680   3.4104   21.974   3.1777   23.770   4.5291   20.234   4.4596   48.571   4.6624   44.790   4.9784 3.781425 6.820722 
1 1 1   11    6   32 o  130.309   1.7392  170.213   4.5285  168.040   6.5236  172.233   6.2913  129.500   2.5188  131.118   2.3991 -1.617783 3.478495 
1 1 1   11    6   33 o   65.069   3.6180   42.036   4.6083   46.507   7.4589   39.277   5.8605   67.760   5.5039   62.379   4.6975 5.381485 7.236017 
1 1 1   11    6   34 o   59.438   2.9186   35.487   3.4386   42.409   5.0201   29.370   4.7196   64.909   3.8670   53.967   4.3727 10.94121 5.837296 
1 1 1   11    6   35 o   48.529   3.6510   23.574   3.4915   18.472   4.6884   29.926   5.2318   42.662   5.4948   54.395   4.8090 -11.73331 7.302044 
1 1 1   11    6   36 o   60.624   2.9878   37.029   3.6139   38.161   5.3300   36.066   4.9167   61.465   4.3359   59.783   4.1121 1.681332 5.975682 
1 1 1   11    6   37 o   38.688   4.1368   15.929   3.0263   12.447   4.4613   18.897   4.1189   34.225   6.7583   43.151   4.7726 -8.926426 8.273587 
1 1 1   11    6   38 o   39.193   4.1461   15.769   3.2452   16.932   4.7255   14.730   4.4645   40.565   5.8246   37.821   5.9021 2.743637 8.292217 
1 1 1   11    6   39 o   23.942   5.4738   5.7648   3.0909   3.5284   4.3179   8.1151   4.4264   20.582   7.7354   27.303   7.7467 -6.721199 10.94752 
1 1 1   11    6   40 o   30.366   5.3306   10.297   3.2186   9.0801   4.9259   11.203   4.2518   28.646   8.1863   32.085   6.8296 -3.438818 10.66111 
1 1 1   11    6   41 f   23.703   6.2648   5.2905   4.0177   3.6558   6.3878   6.3605   5.1679   22.728   9.1504   24.678   8.5594 -1.949631 12.52970 
1 1 1   11    6   42 o   23.833   5.9018   5.9759   3.4820   5.7338   4.9249   6.2179   4.9237   23.515   8.3360   24.152   8.3569 -0.6374626 11.80364 
1 1 1   11    6   43 o   31.070   6.1382   10.553   3.8562   14.539   6.4941   8.3825   4.7926   35.032   9.1642   27.107   8.1687 7.925316 12.27643 
1 1 1   11    6   44 o   18.499   5.7390   0.1104   4.1085   1.6779   5.8139  -1.4531   5.8066   19.673   8.3858   17.325   7.8374 2.348215 11.47809 
1 1 1   11    6   45 o   48.218   4.5981   25.582   4.4330   24.914   6.1894   26.286   6.3523   47.570   6.5057   48.866   6.4997 -1.296551 9.196157 
1 1 1   11    6   46 o   15.583   5.1781  -3.8908   4.0795  -4.8261   5.4723  -2.7207   6.1207   14.545   6.9170   16.622   7.7075 -2.077919 10.35616 
1 1 1   11    6   47 o   16.458   5.3895  -2.4168   4.2549  -1.3343   5.9964  -3.5144   6.0386   17.053   7.7945   15.864   7.4454 1.189426 10.77906 
1 1 1   11    6   48 o   20.328   5.9188   2.2842   4.3091   7.8557   6.0307  -3.5275   6.1593   24.734   9.1721   15.923   7.4833 8.810975 11.83753 
1 1 1   11    6   49 o   17.377   5.7313  -2.5285   5.0455   1.1530   6.1210 -10.3326   8.9118   18.444   8.2050   16.311   8.0043 2.132647 11.46263 
1 1 1   11    7    0 o  252.056   2.6714  640.505   11.794  645.518   13.731  626.399   23.033  254.010   2.7035  250.102   4.6083 0.000000 0.000000 
1 1 1   11    7    1 o  289.516   1.9042  836.798   10.888  828.265   14.278  848.658   16.832  287.762   2.4808  291.271   2.8894 -3.508850 3.808299 
1 1 1   11    7    2 o  252.371   1.9180  637.232   8.7641  636.765   16.338  637.420   10.385  252.290   3.2379  252.451   2.0568 -0.1605530 3.835926 
1 1 1   11    7    3 o  391.713   2.4925  1542.69   17.838  1516.59   32.612  1553.83   21.308  389.298   4.1886  394.128   2.7032 -4.830536 4.985083 
1 1 1   11    7    4 o  395.970   2.5220  1569.74   18.168  1566.40   33.584  1571.13   21.602  395.627   4.2444  396.313   2.7254 -0.6854858 5.044021 
1 1 1   11    7    5 o  106.854   2.1271  115.744   4.2928  109.513   7.3036  119.034   5.3061  104.620   3.4906  109.088   2.4320 -4.468330 4.254270 
1 1 1   11    7    6 o  138.843   1.8877  189.787   4.8502  200.845   8.8250  185.001   5.8055  141.687   3.1143  136.000   2.1344 5.686539 3.775498 
1 1 1   11    7    7 o  264.833   1.9113  702.081   8.8572  700.714   17.432  702.557   10.284  264.635   3.2936  265.032   1.9401 -0.3971252 3.822506 
1 1 1   11    7    8 o  317.240   1.9115  1005.79   11.672  1010.66   19.364  1003.01   14.627  317.826   3.0463  316.655   2.3096 1.170410 3.822910 
1 1 1   11    7    9 o  236.290   1.6662  555.646   7.5258  568.211   12.737  548.907   9.3283  238.321   2.6723  234.260   1.9910 4.060898 3.332435 
1 1 1   11    7   10 o   93.934   1.9541   86.173   3.4843   94.866   6.0837   81.930   4.2504   97.369   3.1240   90.499   2.3483 6.869759 3.908232 
1 1 1   11    7   11 o  131.868   1.6828  174.486   4.4111  168.750   6.5517  179.241   5.9658  129.877   2.5223  133.859   2.2284 -3.982193 3.365653 
1 1 1   11    7   12 f  122.232   1.8980  149.434   4.6379  150.945   6.6718  148.022   6.4515  122.829   2.7159  121.635   2.6520 1.193748 3.795954 
1 1 1   11    7   13 o  285.887   2.0125  817.823   11.505  814.578   16.373  820.989   16.172  285.325   2.8691  286.448   2.8228 -1.123352 4.024917 
1 1 1   11    7   14 f  110.704   1.8797  122.516   4.0668  123.108   6.4879  122.133   5.2195  110.918   2.9246  110.490   2.3620 0.4272995 3.759310 
1 1 1   11    7   15 o   96.002   2.4884   91.778   4.4394   93.573   7.9447   90.963   5.3531   96.662   4.1095   95.342   2.8073 1.320389 4.976882 
1 1 1   11    7   16 o   68.462   2.5633   46.920   3.4106   46.986   5.5200   46.879   4.3376   68.491   4.0297   68.434   3.1692 0.5716705E-01 5.126635 
1 1 1   11    7   17 o   26.768   4.9236   7.4971   2.6773   6.3748   3.8635   8.5340   3.7136   24.956   7.2886   28.580   6.6214 -3.623161 9.847152 
1 1 1   11    7   18 o   59.869   2.7547   35.717   3.2542   37.013   5.0716   34.810   4.2427   60.780   4.1721   58.957   3.5981 1.822617 5.509382 
1 1 1   11    7   19 o   39.152   3.5907   15.312   2.8052   16.349   4.1411   14.433   3.8135   40.370   5.1290   37.933   5.0266 2.436802 7.181436 
1 1 1   11    7   20 o   46.524   3.0172   21.698   2.7995   21.727   4.1185   21.674   3.8167   46.548   4.4240   46.500   4.1040 0.4763412E-01 6.034399 
1 1 1   11    7   21 o   33.271   4.8535   11.618   3.0987   12.483   3.9732   10.274   4.9506   35.245   5.6366   31.296   7.9029 3.949045 9.707054 
1 1 1   11    7   22 o  146.488   1.5169  214.774   4.4423  213.739   6.3672  215.755   6.2009  146.143   2.1784  146.834   2.1115 -0.6909637 3.033815 
1 1 1   11    7   23 o   41.592   3.5689   17.312   2.9595   16.620   4.0003   18.149   4.3986   40.682   4.9166   42.502   5.1745 -1.820869 7.137849 
1 1 1   11    7   24 o  134.875   1.5780  182.316   4.2514  175.066   6.0788  189.257   5.9480  132.243   2.2983  137.507   2.1628 -5.263489 3.155950 
1 1 1   11    7   25 o  140.803   1.6543  199.111   4.6240  192.859   6.9160  204.165   6.2182  138.787   2.4916  142.818   2.1770 -4.031433 3.308641 
1 1 1   11    7   26 o  197.154   1.6887  387.836   6.6098  378.709   8.7834  399.753   10.037  194.501   2.2579  199.807   2.5116 -5.305725 3.377333 
1 1 1   11    7   27 o   73.553   2.1953   54.157   3.2244   55.384   4.7141   53.079   4.4200   74.331   3.1711   72.775   3.0368 1.555450 4.390617 
1 1 1   11    7   28 o  108.844   1.7821  118.595   3.8751  120.073   5.6293  117.265   5.3424  109.485   2.5708  108.204   2.4687 1.281044 3.564193 
1 1 1   11    7   29 o   42.390   3.7562   18.091   3.1820   17.617   4.3946   18.613   4.6135   41.811   5.2552   42.970   5.3683 -1.158207 7.512396 
1 1 1   11    7   30 o   62.038   2.6803   38.785   3.3122   37.047   4.8407   40.316   4.5418   60.712   3.9866   63.364   3.5839 -2.652184 5.360677 
1 1 1   11    7   31 o   92.648   1.9892   85.942   3.6818   88.740   5.3629   83.447   5.0637   94.069   2.8505   91.227   2.7753 2.841583 3.978426 
1 1 1   11    7   32 o  107.542   2.0179  115.942   4.2728  116.039   6.6552  115.874   5.5732  107.555   3.0938  107.528   2.5915 0.2719116E-01 4.035795 
1 1 1   11    7   33 o   65.331   2.8603   42.811   3.6870   44.045   5.7373   41.943   4.8121   66.094   4.3403   64.567   3.7264 1.527016 5.720515 
1 1 1   11    7   34 o   53.172   3.7585   29.560   3.8313   32.735   4.9446   24.791   6.0606   56.972   4.3395   49.371   6.1378 7.600933 7.516928 
1 1 1   11    7   35 o   83.376   2.6431   71.475   4.2351   76.011   5.3996   64.225   6.8270   86.975   3.1041   79.776   4.2788 7.198936 5.286180 
1 1 1   11    7   36 o   71.167   2.6457   51.427   3.7122   48.498   5.6574   53.643   4.9193   69.321   4.0805   73.012   3.3688 -3.690613 5.291486 
1 1 1   11    7   37 o   60.880   2.7807   37.428   3.3844   38.810   4.8627   36.130   4.7133   61.970   3.9234   59.789   3.9416 2.180885 5.561420 
1 1 1   11    7   38 o   74.894   2.3395   56.705   3.4995   53.976   4.9898   59.347   4.9092   73.096   3.4132   76.693   3.2006 -3.597717 4.679069 
1 1 1   11    7   39 o   18.476   5.2753   1.8651   3.0166   1.2083   4.3775   2.4591   4.1630   17.942   7.4410   19.010   7.4796 -1.067501 10.55053 
1 1 1   11    7   40 o   26.205   5.5891   7.1656   3.2640   4.6486   4.3839   10.296   4.8892   21.999   7.8581   30.411   7.9499 -8.412140 11.17817 
1 1 1   11    7   41 o   39.827   4.1933   16.450   3.3216   18.477   5.0264   14.879   4.4256   41.963   5.9891   37.692   5.8708 4.271343 8.386649 
1 1 1   11    7   42 o   24.112   6.7973   4.9885   4.4093   2.4415   9.7845   5.6376   4.9393   24.808   10.733   23.415   8.3434 1.393442 13.59451 
1 1 1   11    7   43 o   60.469   3.5170   37.124   4.1931   31.260   5.4242   45.832   6.6099   54.710   4.9573   66.227   4.9903 -11.51726 7.034028 
1 1 1   11    7   44 o   15.994   5.4706  -7.4865   4.7591  -7.6004   5.7025  -7.2249   8.6386   13.866   6.7069   18.122   8.6446 -4.256077 10.94124 
1 1 1   11    7   45 o   53.331   4.3438   31.154   4.5552   38.012   6.5445   24.710   6.3441   59.492   5.5003   47.170   6.7247 12.32273 8.687669 
1 1 1   11    7   46 o   19.438   5.8729   1.8937   4.1297   3.9838   5.7483  -0.3358   5.9370   21.083   8.6062   17.793   7.9935 3.289190 11.74571 
1 1 1   11    7   47 o   24.206   6.8308   6.9765   4.9381   5.8754   8.2627   7.5883   6.1591   23.779   10.061   24.633   9.2424 -0.8539982 13.66161 
1 1 1   11    7   48 o   27.049   7.0203   10.344   5.0943   11.854   6.2214   7.2720   8.8746   29.389   9.3896   24.709   10.439 4.679838 14.04054 
1 1 1   11    7   49 o   20.910   6.3919   3.8970   5.0149   6.1109   6.0556  -0.9354   8.9467   22.316   8.9403   19.505   9.1377 2.811115 12.78386 
1 1 1   11    8    0 o  321.739   3.0235  1036.29   17.019  1036.49   19.760  1035.72   33.489  321.870   3.0702  321.608   5.2096 0.000000 0.000000 
1 1 1   11    8    1 o  285.027   1.7411  812.562   9.9249  807.160   13.961  818.081   14.112  284.069   2.4574  285.984   2.4672 -1.914948 3.482241 
1 1 1   11    8    2 o  237.071   1.9291  559.996   8.6405  568.922   14.965  555.531   10.583  238.470   3.1376  235.671   2.2452 2.798645 3.858220 
1 1 1   11    8    3 o  262.646   2.0309  685.402   10.003  703.506   17.624  676.798   12.150  265.171   3.3231  260.122   2.3354 5.049652 4.061729 
1 1 1   11    8    4 o  340.951   2.2575  1151.74   13.762  1188.21   26.398  1138.13   16.127  344.586   3.8304  337.317   2.3904 7.269073 4.515084 
1 1 1   11    8    5 o   73.877   2.5931   54.589   3.6341   54.698   6.2204   54.532   4.4777   73.925   4.2072   73.829   3.0325 0.9639740E-01 5.186191 
1 1 1   11    8    6 o  116.984   1.8846  136.853   3.8485  137.011   7.6087  136.799   4.4613  117.019   3.2511  116.950   1.9073 0.6916046E-01 3.769269 
1 1 1   11    8    7 o  244.104   1.8482  589.260   7.7881  609.660   15.785  582.695   8.9539  246.841   3.1973  241.367   1.8548 5.474167 3.696366 
1 1 1   11    8    8 o  189.465   1.6539  361.180   6.1438  348.105   9.6031  370.240   7.9939  186.539   2.5740  192.391   2.0775 -5.852478 3.307817 
1 1 1   11    8    9 o  136.185   1.7499  184.697   4.6473  189.263   7.4950  181.845   5.9234  137.541   2.7246  134.830   2.1966 2.711151 3.499815 
1 1 1   11    8   10 o  177.240   1.8394  315.479   6.0926  310.886   10.698  317.683   7.4120  176.267   3.0346  178.212   2.0795 -1.944427 3.678782 
1 1 1   11    8   11 f  315.600   2.2309  993.652   13.202  1005.42   23.186  988.007   16.060  316.942   3.6578  314.257   2.5552 2.684631 4.461864 
1 1 1   11    8   12 o  181.600   1.6181  329.642   5.8286  331.959   8.8431  327.862   7.7504  182.160   2.4273  181.041   2.1405 1.119385 3.236274 
1 1 1   11    8   13 o  301.113   1.9409  909.008   11.571  894.094   17.584  920.396   15.366  298.918   2.9413  303.308   2.5331 -4.389862 3.881760 
1 1 1   11    8   14 o  107.984   1.6947  116.639   3.6596  118.396   5.2177  114.939   5.1342  108.784   2.3982  107.184   2.3951 1.599953 3.389330 
1 1 1   11    8   15 o  227.248   1.6921  515.742   7.6163  509.973   10.068  523.459   11.645  225.773   2.2297  228.723   2.5457 -2.949585 3.384144 
1 1 1   11    8   16 o  119.719   1.6983  143.907   4.0350  139.136   6.0390  147.755   5.4233  117.916   2.5607  121.523   2.2314 -3.607475 3.396546 
1 1 1   11    8   17 o  200.352   2.6868  407.252   7.9161  394.371   19.553  409.777   8.6573  198.324   4.9296  202.379   2.1389 -4.054596 5.373664 
1 1 1   11    8   18 o  171.150   1.6462  293.732   5.5264  289.849   8.6821  296.377   7.1654  170.186   2.5508  172.114   2.0816 -1.927078 3.292331 
1 1 1   11    8   19 o  162.759   1.5050  264.965   4.8962  267.632   7.0616  262.496   6.7946  163.546   2.1589  161.972   2.0975 1.574280 3.010024 
1 1 1   11    8   20 o  155.969   1.5114  243.082   4.7099  250.934   6.8476  236.033   6.4884  158.354   2.1621  153.583   2.1124 4.771469 3.022717 
1 1 1   11    8   21 o  163.473   1.5932  267.727   5.1840  270.418   7.0172  264.494   7.6918  164.385   2.1344  162.562   2.3658 1.823669 3.186327 
1 1 1   11    8   22 o  120.389   2.0771  142.507   4.5884  138.697   5.4543  151.731   8.4869  117.718   2.3167  123.060   3.4483 -5.341881 4.154221 
1 1 1   11    8   23 o  121.702   1.9496  148.410   4.7413  150.751   6.6003  145.915   6.8154  122.699   2.6896  120.706   2.8231 1.992371 3.899249 
1 1 1   11    8   24 o   51.854   3.1974   26.816   3.2161   27.739   5.2701   26.269   4.0597   52.535   5.0158   51.172   3.9667 1.362808 6.394739 
1 1 1   11    8   25 o   85.213   2.0310   71.983   3.4368   78.943   5.2548   66.780   4.5432   88.772   2.9597   81.655   2.7819 7.116272 4.061933 
1 1 1   11    8   26 o   98.876   1.9215   98.016   3.7943   99.940   5.2576   95.925   5.4813   99.895   2.6316   97.858   2.8007 2.036995 3.843024 
1 1 1   11    8   27 o   31.653   4.4792   10.641   2.7223   8.7113   4.2321   12.003   3.5555   28.773   7.3316   34.533   5.1480 -5.759491 8.958492 
1 1 1   11    8   28 o  187.642   1.6802  352.647   6.2837  353.005   8.5422  352.224   9.2760  187.757   2.2748  187.526   2.4732 0.2310486 3.360301 
1 1 1   11    8   29 o  183.612   1.5851  337.519   5.8147  339.902   8.4340  335.359   8.0274  184.224   2.2891  183.000   2.1933 1.223816 3.170228 
1 1 1   11    8   30 o  149.404   1.6233  223.679   4.8460  221.816   6.9908  225.402   6.7235  148.799   2.3491  150.010   2.2410 -1.210281 3.246599 
1 1 1   11    8   31 o   45.590   4.1623   22.741   3.4178   16.261   5.4336   26.984   4.3964   39.393   7.1610   51.787   4.2446 -12.39403 8.324512 
1 1 1   11    8   32 o  109.151   1.8488  119.415   4.0350  119.761   5.7771  119.086   5.6380  109.302   2.6427  109.000   2.5863 0.3028412 3.697666 
1 1 1   11    8   33 o  135.104   1.9817  183.800   5.3350  172.772   7.7282  193.840   7.3739  131.195   2.9453  139.013   2.6522 -7.818512 3.963467 
1 1 1   11    8   34 o  181.218   1.6516  328.270   5.9746  344.547   8.7890  314.286   8.1463  185.375   2.3706  177.061   2.3004 8.313858 3.303278 
1 1 1   11    8   35 o   96.560   2.5969   93.005   4.7013   91.410   5.7042   96.384   8.3011   95.392   2.9899   97.729   4.2470 -2.336250 5.193886 
1 1 1   11    8   36 o   65.645   2.7925   43.081   3.6484   47.721   5.4994   39.434   4.8758   68.765   3.9987   62.524   3.8992 6.241455 5.585072 
1 1 1   11    8   37 o   17.639   5.2728   0.5186   3.1949   0.6086   4.7281   0.4430   4.3340   18.066   7.6254   17.212   7.2846 0.8535728 10.54569 
1 1 1   11    8   38 o   18.952   5.3820   2.0500   3.1064   2.0972   4.5763   2.0097   4.2304   19.263   7.7493   18.642   7.4708 0.6213264 10.76400 
1 1 1   11    8   39 o   50.031   3.4782   25.250   3.4522   22.182   4.5538   29.397   5.2936   46.521   4.8943   53.541   4.9435 -7.020317 6.956452 
1 1 1   11    8   40 o   39.919   3.8960   16.530   3.1050   17.923   4.4695   15.230   4.3169   41.579   5.3747   38.259   5.6417 3.320156 7.792047 
1 1 1   11    8   41 o   21.423   5.4668   4.2939   3.0468   5.7467   4.3597   2.9069   4.2597   23.378   7.8717   19.469   7.5882 3.909042 10.93367 
1 1 1   11    8   42 o   42.455   4.7159   19.312   3.8820   16.225   5.2428   23.058   5.7756   38.287   7.1129   46.623   6.1940 -8.335701 9.431774 
1 1 1   11    8   43 o   25.541   6.2470   5.9182   4.2627   12.391   6.4306   0.8447   5.6932   32.047   9.4174   19.035   8.2105 13.01216 12.49402 
1 1 1   11    8   44 o   35.467   5.6674   14.797   4.2176   7.8409   5.8367   22.398   6.1012   25.916   9.0861   45.018   6.7764 -19.10189 11.33475 
1 1 1   11    8   45 o   23.160   6.7928   4.1260   4.8106   2.8333   5.7674   7.0818   8.7208   20.384   8.5027   25.936   10.596 -5.551720 13.58568 
1 1 1   11    8   46 o   35.249   6.1357   15.772   4.3022   15.548   6.0667   15.998   6.1018   34.970   8.6993   35.528   8.6551 -0.5587959 12.27145 
1 1 1   11    8   47 o   42.726   5.6917   22.472   4.6812   21.064   6.4436   24.046   6.8121   41.235   8.1020   44.218   7.9963 -2.982971 11.38347 
1 1 1   11    8   48 o   31.538   7.5483   13.938   6.1757   6.4193   8.2980   23.273   9.2464   23.908   10.097   39.169   11.223 -15.26057 15.09660 
1 1 1   11    8   49 o   31.191   7.2748   13.626   5.1937   8.6753   6.3595   23.542   8.9999   24.574   9.3460   37.807   11.151 -13.23320 14.54953 
1 1 1   11    9    0 f  110.157   3.4358  121.491   7.5111  129.390   11.213  115.061   10.116  113.392   4.9647  106.922   4.7509 0.000000 0.000000 
1 1 1   11    9    1 o  133.462   2.0289  175.931   5.2145  170.151   6.4944  186.416   8.7478  130.423   2.4898  136.500   3.2043 -6.077881 4.057897 
1 1 1   11    9    2 o  113.900   2.9663  131.122   5.5083  132.067   6.2104  127.641   11.925  114.899   2.7025  112.900   5.2814 1.999016 5.932690 
1 1 1   11    9    3 o   68.899   2.7966   45.790   3.7436   54.706   6.2568   40.819   4.6722   73.930   4.2315   63.868   3.6577 10.06220 5.593287 
1 1 1   11    9    4 o  171.165   1.8266  292.284   5.9053  295.491   10.221  290.677   7.2350  171.858   2.9738  170.472   2.1220 1.386017 3.653250 
1 1 1   11    9    5 o  120.599   1.9774  144.483   4.5478  148.869   7.7497  142.179   5.6167  121.978   3.1767  119.220   2.3556 2.757401 3.954743 
1 1 1   11    9    6 o  374.001   2.4051  1402.12   16.298  1393.98   30.307  1405.44   19.332  373.182   4.0606  374.819   2.5788 -1.637726 4.810229 
1 1 1   11    9    7 o  203.260   1.8966   0.0000   0.0000  ?   ?   413.237   7.7100  ?   ?   203.260   1.8966      ?      ? 
1 1 1   11    9    8 o  109.477   1.9832  123.338   3.8853  112.145   7.2016  127.934   4.6144  105.860   3.4015  113.093   2.0401 -7.232849 3.966344 
1 1 1   11    9    9 o  351.596   2.3145  1229.96   14.616  1253.17   27.745  1221.04   17.195  353.826   3.9207  349.366   2.4609 4.459839 4.629040 
1 1 1   11    9   10 o  246.821   1.8973  613.755   8.4795  599.439   15.714  619.636   10.072  244.751   3.2101  248.891   2.0233 -4.140350 3.794588 
1 1 1   11    9   11 o  293.037   1.8400  859.148   10.340  858.962   17.278  859.252   12.907  292.993   2.9485  293.081   2.2019 -0.8819580E-01 3.679962 
1 1 1   11    9   12 o  235.377   1.5903  557.511   7.3339  537.304   11.488  571.411   9.5281  231.747   2.4786  239.008   1.9933 -7.261108 3.180631 
1 1 1   11    9   13 o   80.037   2.1198   64.529   3.3445   61.416   5.1169   66.850   4.4192   78.336   3.2660   81.738   2.7033 -3.402710 4.239632 
1 1 1   11    9   14 o  257.709   1.7596  666.375   9.0056  647.736   13.456  681.497   12.120  254.427   2.6444  260.992   2.3220 -6.565079 3.519129 
1 1 1   11    9   15 f  296.804   2.0284  881.513   12.039  890.776   17.187  872.590   16.869  298.334   2.8806  295.275   2.8565 3.058990 4.056764 
1 1 1   11    9   16 f  112.444   1.6275  126.471   3.6575  127.486   5.2792  125.534   5.0721  112.877   2.3385  112.011   2.2641 0.8655243 3.254950 
1 1 1   11    9   17 o  220.062   1.5563  484.529   6.8488  484.810   9.7731  484.258   9.6005  220.124   2.2199  220.000   2.1819 0.1233368 3.112676 
1 1 1   11    9   18 o   54.053   2.5809   29.245   2.7877   30.969   3.9926   27.606   3.8941   55.607   3.5900   52.498   3.7088 3.108639 5.161743 
1 1 1   11    9   19 o  105.341   2.1973  111.482   4.1922  110.249   7.7897  111.985   4.9740  104.899   3.7129  105.783   2.3510 -0.8833389 4.394679 
1 1 1   11    9   20 o   48.572   3.3161   23.560   3.1002   24.084   5.1639   23.264   3.8766   48.971   5.2723   48.173   4.0236 0.7979355 6.632261 
1 1 1   11    9   21 o   72.410   2.1022   52.508   3.0407   52.472   4.4090   52.540   4.1991   72.385   3.0455   72.436   2.8985 -0.5144501E-01 4.204344 
1 1 1   11    9   22 o  157.747   1.6126  248.649   5.0686  244.500   6.8521  253.662   7.5323  156.301   2.1919  159.192   2.3658 -2.890793 3.225161 
1 1 1   11    9   23 f   64.699   2.6604   42.064   3.4252   41.009   5.0698   42.950   4.6459   63.941   3.9644   65.457   3.5489 -1.515530 5.320814 
1 1 1   11    9   24 o  174.521   1.7047  306.218   5.8645  312.931   7.7157  297.034   9.0245  176.814   2.1819  172.228   2.6199 4.585938 3.409477 
1 1 1   11    9   25 o   57.198   2.7592   32.609   3.1398   34.779   4.7413   30.913   4.1903   58.877   4.0265   55.519   3.7738 3.357845 5.518483 
1 1 1   11    9   26 f   73.069   2.4518   53.533   3.5192   53.511   4.5664   53.565   5.5226   73.070   3.1247   73.069   3.7791 0.9536743E-03 4.903565 
1 1 1   11    9   27 o   61.088   2.7080   37.432   3.3065   36.797   4.5835   38.122   4.7746   60.551   3.7849   61.626   3.8739 -1.075100 5.415904 
1 1 1   11    9   28 o   52.468   2.9532   27.603   3.0932   28.509   4.5409   26.818   4.2251   53.265   4.2626   51.671   4.0885 1.594059 5.906369 
1 1 1   11    9   29 o   71.331   2.3569   51.119   3.3384   50.496   5.0143   51.615   4.4741   70.926   3.5349   71.737   3.1184 -0.8112488 4.713820 
1 1 1   11    9   30 f   81.776   2.3786   68.512   3.7730   60.752   5.9187   73.824   4.8970   77.751   3.8062   85.802   2.8537 -8.050262 4.757143 
1 1 1   11    9   31 o   59.868   2.7332   35.822   3.2637   39.302   4.8184   32.871   4.4365   62.541   3.8522   57.194   3.8784 5.347519 5.466426 
1 1 1   11    9   32 o   64.830   2.7932   42.419   3.6094   45.725   5.0553   38.980   5.1551   67.435   3.7483   62.225   4.1422 5.209724 5.586398 
1 1 1   11    9   33 o   54.492   3.1580   30.089   3.4221   31.624   4.6759   28.320   5.0218   56.024   4.1731   52.960   4.7411 3.064907 6.316083 
1 1 1   11    9   34 o   29.484   5.3463   9.3131   3.2362   6.6182   4.6248   11.899   4.5300   25.468   8.0914   33.500   6.9899 -8.031908 10.69252 
1 1 1   11    9   35 o   46.133   3.5564   21.602   3.2750   20.630   4.7055   22.515   4.5610   45.103   5.2164   47.164   4.8353 -2.061253 7.112710 
1 1 1   11    9   36 o   24.437   5.2751   4.2772   3.6721   11.963   5.0475  -4.3638   5.3520   33.362   7.7130   15.512   7.1983 17.84982 10.55020 
1 1 1   11    9   37 o   87.304   2.1350   76.907   3.7190   71.094   5.2746   82.655   5.2444   83.992   3.1399   90.617   2.8937 -6.624939 4.270009 
1 1 1   11    9   38 o   45.590   3.7764   21.607   3.3835   25.656   4.7316   17.371   4.8403   50.146   4.7178   41.034   5.8980 9.112377 7.552718 
1 1 1   11    9   39 o   90.948   2.0873   83.475   3.7947   83.834   5.4606   83.139   5.2772   91.125   2.9962   90.772   2.9068 0.3529053 4.174591 
1 1 1   11    9   40 o   58.588   2.9783   35.693   3.4228   31.710   5.1875   38.764   4.5551   55.488   4.6744   61.688   3.6920 -6.199760 5.956607 
1 1 1   11    9   41 o   29.489   5.2611   10.037   3.1637   7.1646   4.8080   12.230   4.2014   25.531   8.2642   33.448   6.5130 -7.916605 10.52218 
1 1 1   11    9   42 o   36.855   5.1410   14.470   3.6919   11.111   4.8117   19.279   5.7568   31.313   7.7216   42.396   6.7893 -11.08297 10.28193 
1 1 1   11    9   43 o   49.041   4.1067   24.902   3.9567   19.645   5.1493   32.482   6.1827   42.796   6.0161   55.285   5.5916 -12.48918 8.213400 
1 1 1   11    9   44 f   15.311   5.0419  -6.2581   4.0407 -13.2531   5.7162   0.7280   5.7126   11.920   5.9419   18.701   8.1473 -6.781623 10.08388 
1 1 1   11    9   45 o   24.853   6.1194   6.6529   4.1411   11.550   5.7820   1.4950   5.9338   30.351   8.9333   19.354   8.3657 10.99701 12.23879 
1 1 1   11    9   46 o   24.190   6.9758   4.7314   4.9935   1.4587   5.9468   12.557   9.1955   18.977   8.2895   29.403   11.222 -10.42595 13.95167 
1 1 1   11    9   47 o   38.256   6.8612   17.629   5.0173   12.955   6.0115   28.360   9.1089   31.196   9.0856   45.316   10.284 -14.12027 13.72239 
1 1 1   11    9   48 o   31.960   6.9419   14.904   4.9206   16.040   5.9326   12.401   8.8082   35.226   8.5049   28.693   10.974 6.532814 13.88370 
1 1 1   11    9   49 o   20.265   6.4685   0.7188   5.8502  -6.8123   7.9017   9.8553   8.7032   15.859   7.7265   24.672   10.376 -8.813583 12.93707 
1 1 1   11   10    0 o  267.401   2.6739  726.514   12.837  740.817   15.210  691.093   23.936  272.108   2.7955  262.694   4.5589 0.000000 0.000000 
1 1 1   11   10    1 o  336.044   2.0629  1131.43   13.811  1110.08   20.348  1149.65   18.805  333.095   3.0544  338.994   2.7737 -5.899872 4.125854 
1 1 1   11   10    2 o  341.362   1.9800  1165.19   13.144  1168.30   21.245  1163.27   16.731  341.713   3.1086  341.010   2.4532 0.7030640 3.959974 
1 1 1   11   10    3 o  383.071   2.4513  1472.30   17.088  1459.10   31.518  1477.79   20.336  381.798   4.1276  384.344   2.6456 -2.546417 4.902637 
1 1 1   11   10    4 o  245.743   1.8419  606.849   7.8746  598.627   15.589  609.666   9.1241  244.596   3.1868  246.890   1.8478 -2.293365 3.683726 
1 1 1   11   10    5 o   90.511   2.1136   83.308   3.2801   79.358   6.5768   84.616   3.7844   89.047   3.6929   91.975   2.0573 -2.928596 4.227289 
1 1 1   11   10    6 o  147.406   1.7199  220.447   4.4184  211.070   8.6573  223.750   5.1379  145.243   2.9803  149.569   1.7176 -4.326141 3.439786 
1 1 1   11   10    7 o  455.281   2.8067  2074.89   23.119  2074.85   43.156  2074.90   27.379  455.182   4.7405  455.381   3.0062 -0.1983643 5.613346 
1 1 1   11   10    8 o  383.999   2.4581  1470.58   16.991  1487.48   32.079  1463.99   20.031  385.462   4.1611  382.536   2.6182 2.925598 4.916261 
1 1 1   11   10    9 o  380.860   2.4346  1462.31   16.909  1425.72   30.946  1477.88   20.189  377.375   4.1002  384.344   2.6264 -6.968567 4.869212 
1 1 1   11   10   10 o  213.429   1.6037  452.406   6.4992  466.036   11.177  445.444   7.9886  215.829   2.5893  211.029   1.8928 4.799576 3.207350 
1 1 1   11   10   11 o   61.945   2.7525   37.625   3.2089   40.721   5.6820   36.175   3.8883   63.767   4.4552   60.123   3.2337 3.644688 5.505065 
1 1 1   11   10   12 o  171.654   1.8235  296.992   5.5037  290.210   10.694  299.435   6.4190  170.290   3.1400  173.019   1.8550 -2.728775 3.646964 
1 1 1   11   10   13 o  128.337   1.8508  166.201   4.5200  160.193   7.6089  169.477   5.6188  126.518   3.0070  130.157   2.1585 -3.639389 3.701530 
1 1 1   11   10   14 o   80.654   1.9232   65.070   3.1013   67.435   4.4328   62.803   4.3406   82.089   2.7000   79.219   2.7396 2.870384 3.846479 
1 1 1   11   10   15 o  285.026   1.8590  810.888   10.475  799.455   13.758  826.654   16.156  282.658   2.4337  287.395   2.8108 -4.737885 3.717966 
1 1 1   11   10   16 o  207.406   1.6231  429.446   6.6733  437.641   10.178  423.266   8.8384  209.131   2.4333  205.682   2.1486 3.448654 3.246151 
1 1 1   11   10   17 o  258.869   1.6393  670.415   8.4856  677.031   12.139  664.093   11.866  260.117   2.3334  257.622   2.3031 2.495361 3.278543 
1 1 1   11   10   18 o   74.829   2.0011   56.044   2.9893   56.190   4.3647   55.915   4.1025   74.919   2.9130   74.740   2.7445 0.1786957 4.002182 
1 1 1   11   10   19 o  231.040   1.5653  533.864   7.2291  543.110   10.432  525.323   10.027  232.961   2.2391  229.118   2.1881 3.842667 3.130686 
1 1 1   11   10   20 o  118.580   1.5811  140.725   3.7426  140.678   5.4635  140.766   5.1373  118.559   2.3041  118.602   2.1658 -0.4300690E-01 3.162205 
1 1 1   11   10   21 f   96.042   1.8797   93.127   3.5605   87.106   5.4068   97.737   4.7312   93.267   2.8986   98.816   2.3939 -5.549042 3.759330 
1 1 1   11   10   22 o   58.933   2.5042   34.884   2.9410   35.811   4.0249   33.822   4.3078   59.781   3.3664   58.085   3.7082 1.696217 5.008375 
1 1 1   11   10   23 o   40.165   3.6953   15.778   2.9219   18.833   4.6635   13.803   3.7489   43.272   5.3886   37.058   5.0582 6.213688 7.390701 
1 1 1   11   10   24 o  188.527   1.7319  353.745   6.3820  346.200   8.1584  365.642   10.245  185.975   2.1934  191.080   2.6808 -5.105057 3.463766 
1 1 1   11   10   25 o   98.416   2.4833   97.508   4.6600   98.450   5.7909   95.778   7.8494   99.133   2.9208   97.700   4.0171 1.432991 4.966683 
1 1 1   11   10   26 o  244.433   1.7644  599.977   8.5985  624.397   11.857  572.894   12.487  249.710   2.3742  239.156   2.6107 10.55414 3.528833 
1 1 1   11   10   27 o  218.243   1.5983  476.823   6.9727  480.140   10.035  473.726   9.6953  218.973   2.2915  217.513   2.2287 1.459396 3.196524 
1 1 1   11   10   28 o  114.894   1.7164  132.018   3.9276  134.418   5.8505  130.049   5.2993  115.836   2.5253  113.953   2.3252 1.882523 3.432769 
1 1 1   11   10   29 o   45.514   3.8111   21.611   3.2584   18.692   5.4487   23.237   4.0655   42.960   6.3416   48.068   4.2289 -5.108234 7.622271 
1 1 1   11   10   30 o  101.842   1.9912  103.388   4.0434   95.637   5.4698  112.726   6.0038   97.660   2.8004  106.024   2.8314 -8.363533 3.982332 
1 1 1   11   10   31 o   18.866   5.2672   1.9455   2.9476   2.9087   4.3269   1.1115   4.0263   20.181   7.6992   17.551   7.1899 2.630421 10.53432 
1 1 1   11   10   32 o   61.328   2.9385   37.978   3.5289   37.457   5.5690   38.327   4.5617   60.928   4.5701   61.727   3.6951 -0.7985916 5.877052 
1 1 1   11   10   33 o  106.481   2.0237  113.849   4.3067  115.569   6.0067  112.029   6.1782  107.317   2.7986  105.644   2.9241 1.672813 4.047491 
1 1 1   11   10   34 o   17.093   5.2202  -0.6301   3.2651  -1.8739   4.3552   0.9662   4.9338   15.291   6.8584   18.895   7.8719 -3.604208 10.44046 
1 1 1   11   10   35 o   93.086   2.0807   87.151   3.8626   85.660   5.6536   88.456   5.2895   92.320   3.0620   93.851   2.8180 -1.530350 4.161364 
1 1 1   11   10   36 o   17.802   5.2131   1.0459   3.0313   1.2173   4.3599   0.8855   4.2176   18.102   7.4598   17.502   7.2839 0.6004219 10.42612 
1 1 1   11   10   37 o   43.298   3.8642   19.231   3.3417   19.462   4.6235   18.979   4.8353   43.601   5.3019   42.995   5.6231 0.6064301 7.728490 
1 1 1   11   10   38 o   35.459   4.5383   13.649   3.0661   8.9636   4.3433   18.303   4.3288   28.657   7.4936   42.260   5.1217 -13.60240 9.076672 
1 1 1   11   10   39 f   16.193   4.9816  -0.4388   3.0455  -1.6479   4.4327   0.6423   4.1915   15.393   6.9112   16.993   7.1763 -1.600039 9.963154 
1 1 1   11   10   40 o   39.057   4.9610   17.517   3.5556   13.189   5.7722   20.164   4.5136   34.009   8.5009   44.106   5.1167 -10.09743 9.922009 
1 1 1   11   10   41 o   22.448   5.5971   5.1216   3.1036   5.4186   4.8057   4.9091   4.0650   23.054   8.2283   21.842   7.5898 1.212772 11.19417 
1 1 1   11   10   42 o   43.717   4.6235   21.156   3.8199   24.994   5.2062   16.681   5.6220   48.871   5.3265   38.564   7.5587 10.30656 9.246917 
1 1 1   11   10   43 f   29.382   5.5228   9.3275   3.6961   3.3347   4.9437   16.922   5.5655   20.326   8.1022   38.439   7.5072 -18.11312 11.04553 
1 1 1   11   10   44 o   18.858   6.1077  -2.2467   4.8846   0.4472   8.4284  -3.6090   5.9937   21.492   9.5928   16.224   7.5627 5.268583 12.21540 
1 1 1   11   10   45 o   21.698   6.1496   4.1219   4.2007   6.7059   5.7784   1.2257   6.1175   24.127   8.9720   19.270   8.4127 4.857380 12.29918 
1 1 1   11   10   46 o   16.858   5.5977  -3.1010   4.5729  -2.6182   5.5745  -4.0942   7.9961   15.744   7.3213   17.972   8.4696 -2.228441 11.19533 
1 1 1   11   10   47 o   32.625   6.6231   15.873   5.1796   20.564   6.4143   7.0793   8.7814   40.553   8.1953   24.697   10.407 15.85567 13.24611 
1 1 1   11   10   48 o   25.476   7.2987   8.5937   5.8406   10.178   8.0482   6.8312   8.4892   26.780   10.432   24.171   10.211 2.609360 14.59735 
1 1 1   11   11    0 o  398.548   3.7781  1603.40   28.418  1551.40   48.663  1630.31   35.008  393.508   6.1867  403.588   4.3382 0.000000 0.000000 
1 1 1   11   11    1 o   93.026   2.0169   86.584   3.7521   86.224   5.3378   86.937   5.2754   92.834   2.8749   93.218   2.8296 -0.3838348 4.033830 
1 1 1   11   11    2 o  331.513   1.9396  1098.01   12.494  1105.80   20.261  1093.23   15.870  332.443   3.0473  330.583   2.4003 1.860016 3.879111 
1 1 1   11   11    3 o  190.301   1.5223  360.075   5.6163  370.977   9.2111  353.624   7.0859  192.574   2.3916  188.029   1.8843 4.545578 3.044684 
1 1 1   11   11    4 o  161.265   1.7177  261.321   4.7389  257.912   9.6203  262.414   5.4454  160.552   2.9960  161.978   1.6809 -1.426071 3.435334 
1 1 1   11   11    5 o  285.111   2.0197  812.574   10.361  814.960   19.534  811.640   12.222  285.370   3.4226  284.852   2.1453 0.5179443 4.039389 
1 1 1   11   11    6 o  385.609   2.4647  1486.80   17.178  1491.17   32.144  1485.05   20.324  385.941   4.1644  385.278   2.6376 0.6631165 4.929425 
1 1 1   11   11    7 o  205.997   1.7540  425.399   6.5479  422.439   12.169  426.605   7.7683  205.474   2.9612  206.520   1.8808 -1.046112 3.508026 
1 1 1   11   11    8 o  357.063   2.2831  1266.71   14.033  1293.77   28.470  1258.03   16.128  359.500   3.9597  354.625   2.2739 4.875336 4.566170 
1 1 1   11   11    9 o  126.950   2.1442  163.042   4.0911  158.583   9.8481  163.971   4.4976  125.863   3.9122  128.038   1.7564 -2.174896 4.288405 
1 1 1   11   11   10 o   91.375   2.5419   85.543   3.4257   80.673   8.3751   86.522   3.7542   89.747   4.6659   93.003   2.0183 -3.255913 5.083718 
1 1 1   11   11   11 o  164.751   1.7847   0.0000   0.0000  ?   ?   271.495   5.8807  ?   ?   164.751   1.7847      ?      ? 
1 1 1   11   11   12 o   52.125   2.9723   27.636   2.7975   26.218   5.1681   28.223   3.3271   51.148   5.0521   53.103   3.1327 -1.955601 5.944532 
1 1 1   11   11   13 o   59.469   3.5568   38.074   3.3456   31.199   7.1963   39.970   3.7789   55.744   6.4548   63.194   2.9899 -7.450367 7.113611 
1 1 1   11   11   14 o  147.271   1.3725  217.559   4.0129  211.887   6.0102  222.122   5.3904  145.531   2.0649  149.012   1.8087 -3.481232 2.745040 
1 1 1   11   11   15 o  194.747   1.6023  379.443   6.1790  379.230   8.1818  379.725   9.4266  194.691   2.1012  194.803   2.4195 -0.1117554 3.204565 
1 1 1   11   11   16 o   17.787   4.9306   1.7905   2.5729   2.4788   3.6549   1.1144   3.6224   18.704   7.0934   16.871   6.8503 1.832438 9.861214 
1 1 1   11   11   17 o   56.945   2.5237   32.524   2.8496   32.122   4.3077   32.836   3.7999   56.626   3.8036   57.264   3.3178 -0.6383476 5.047337 
1 1 1   11   11   18 o   70.488   2.0625   49.800   2.9022   48.731   4.2083   50.769   4.0078   69.763   3.0161   71.212   2.8140 -1.449150 4.125012 
1 1 1   11   11   19 o  138.564   1.6969  191.995   4.5374  192.831   7.4809  191.507   5.7070  138.786   2.6951  138.341   2.0627 0.4452362 3.393861 
1 1 1   11   11   20 f  119.811   1.5527  143.577   3.7188  146.031   5.3610  141.300   5.1630  120.796   2.2190  118.825   2.1725 1.970856 3.105439 
1 1 1   11   11   21 o   83.488   1.9494   69.745   3.2465   69.141   4.4249   70.449   4.7778   83.101   2.6624   83.876   2.8481 -0.7749634 3.898735 
1 1 1   11   11   22 o  205.108   1.5430  421.000   6.3268  423.715   9.0936  418.452   8.8080  205.746   2.2099  204.469   2.1539 1.276901 3.085915 
1 1 1   11   11   23 o   63.639   3.1768   40.788   3.3692   40.438   7.1041   40.889   3.8270   63.391   5.6034   63.887   2.9951 -0.4964714 6.353685 
1 1 1   11   11   24 o  156.658   1.6190  245.249   5.0297  248.921   7.6505  242.453   6.6751  157.678   2.4260  155.637   2.1444 2.041901 3.237911 
1 1 1   11   11   25 o   41.700   3.9608   18.049   3.1887   20.270   4.1773   14.948   4.9362   44.914   4.6504   38.486   6.4130 6.427727 7.921654 
1 1 1   11   11   26 o  165.039   1.7533  274.297   5.7056  282.410   7.5289  263.351   8.7448  167.945   2.2415  162.133   2.6968 5.811600 3.506686 
1 1 1   11   11   27 o   82.185   2.6778   67.166   4.0589   66.185   4.8581   69.435   7.3864   81.258   2.9893   83.112   4.4437 -1.853294 5.355558 
1 1 1   11   11   28 o  158.929   1.7098  251.517   5.3241  260.372   8.4892  245.776   6.8354  161.195   2.6332  156.662   2.1816 4.533096 3.419509 
1 1 1   11   11   29 o   21.094   4.8745   2.0769   2.9724   8.7801   4.3666  -3.7107   4.0575   28.828   7.5024   13.360   6.2256 15.46813 9.749046 
1 1 1   11   11   30 o   60.749   2.6816   37.069   3.2412   37.239   4.8409   36.931   4.3636   60.861   3.9770   60.638   3.5981 0.2226563 5.363105 
1 1 1   11   11   31 o   23.537   4.9662   3.8214   3.1075   10.987   4.6251  -2.0746   4.1955   32.223   7.3385   14.851   6.6931 17.37200 9.932374 
1 1 1   11   11   32 o   40.488   4.7358   17.011   3.5327   16.864   6.0392   17.088   4.3558   39.890   7.8495   41.086   5.3008 -1.196156 9.471666 
1 1 1   11   11   33 o   52.388   3.3529   27.607   3.5014   26.286   4.7241   29.218   5.2158   51.016   4.6300   53.760   4.8509 -2.744499 6.705865 
1 1 1   11   11   34 o   55.847   3.1085   31.352   3.4528   27.011   4.7274   36.315   5.0552   51.701   4.5718   59.994   4.2131 -8.293301 6.217067 
1 1 1   11   11   35 o   26.711   5.1120   4.5033   3.3657   15.612   5.6596  -1.5749   4.1863   38.260   7.6667   15.162   6.7641 23.09847 10.22407 
1 1 1   11   11   36 o   50.411   3.2983   25.903   3.3116   24.080   4.7851   27.578   4.5877   48.660   4.9169   52.161   4.3976 -3.501263 6.596552 
1 1 1   11   11   37 o   38.191   4.2938   15.199   3.1622   18.693   4.6382   12.164   4.3225   42.684   5.4332   33.698   6.6503 8.985462 8.587544 
1 1 1   11   11   38 o   57.527   3.2023   33.644   3.6379   32.952   4.7602   34.616   5.6406   56.904   4.1827   58.150   4.8501 -1.245274 6.404512 
1 1 1   11   11   39 o   16.747   5.1638  -0.3120   3.2282  -1.0961   5.0751   0.2209   4.1837   16.968   7.5181   16.525   7.0808 0.4431782 10.32763 
1 1 1   11   11   40 o   25.437   4.9128   6.5564   3.1945  -0.6891   4.6858   12.848   4.3665   16.528   7.2862   34.346   6.5918 -17.81749 9.825555 
1 1 1   11   11   41 o   20.673   5.4898   3.5400   3.1477   5.7592   4.6499   1.6628   4.2766   23.392   8.1186   17.955   7.3918 5.436646 10.97955 
1 1 1   11   11   42 o   67.422   3.0372   47.062   4.0572   47.931   5.4154   45.950   6.1256   68.291   3.9649   66.553   4.6020 1.737617 6.074491 
1 1 1   11   11   43 o   16.055   5.1878  -2.1250   3.7223  -1.7505   5.0319  -2.5777   5.5317   15.926   7.2377   16.183   7.4343 -0.2577286 10.37558 
1 1 1   11   11   44 o   35.066   6.1171   15.192   4.3883   19.561   6.1396   10.628   6.2745   40.916   7.7834   29.217   9.4391 11.69871 12.23429 
1 1 1   11   11   45 o   20.891   6.5844   0.8528   5.6965  -2.8686   8.5672   3.8021   7.6267   19.382   9.0375   22.401   9.5781 -3.018816 13.16877 
1 1 1   11   11   46 o   34.375   6.9278   16.204   4.8736   16.184   5.9628   16.244   8.4588   35.683   8.4708   33.067   10.965 2.615715 13.85565 
1 1 1   11   11   47 o   24.207   9.9276   6.9848   7.6846   6.9848   7.6846  ?   ?    24.207   9.9276  ?   ?       ?      ? 
1 1 1   11   11   48 o   25.785   7.1226   7.8283   5.9829   16.158   8.4804  -0.4265   8.4420   31.949   10.976   19.622   9.0805 12.32672 14.24514 
1 1 1   11   12    0 o   77.433   3.8534   57.744   5.3113   68.114   10.374   54.060   6.1832   81.730   6.4243   73.135   4.2573 0.000000 0.000000 
1 1 1   11   12    1 o  155.359   1.5792  241.678   4.8779  239.213   7.2867  243.680   6.5661  154.638   2.3561  156.081   2.1034 -1.442627 3.158392 
1 1 1   11   12    2 o  118.713   1.6881  141.125   3.9915  139.291   5.8974  142.676   5.4223  117.998   2.4989  119.428   2.2701 -1.429535 3.376110 
1 1 1   11   12    3 o   34.189   4.9400   12.288   3.3248   7.3776   4.7087   17.170   4.6954   26.985   8.0900   41.394   5.6716 -14.40926 9.880017 
1 1 1   11   12    4 o  245.027   2.2073   0.0000   0.0000  ?   ?   600.571   10.817  ?   ?   245.027   2.2073      ?      ? 
1 1 1   11   12    5 o  230.918   2.2545  537.297   8.1185  527.672   18.689  539.536   9.0133  229.586   4.0702  232.250   1.9404 -2.664398 4.509055 
1 1 1   11   12    6 o   60.223   3.1841   35.882   2.9476   37.000   6.9956   35.641   3.2502   60.760   5.7567   59.685   2.7228 1.074768 6.368146 
1 1 1   11   12    7 o  208.212   2.1004  444.587   6.6812  417.140   15.608  450.745   7.3928  204.138   3.8228  212.286   1.7412 -8.147583 4.200716 
1 1 1   11   12    8 o  218.211   2.1521  478.877   6.9998  472.870   17.091  480.088   7.6729  217.337   3.9319  219.085   1.7511 -1.748291 4.304180 
1 1 1   11   12    9 o  107.692   1.8772  117.580   3.4619  113.048   6.9709  119.064   3.9885  106.282   3.2794  109.103   1.8279 -2.821228 3.754441 
1 1 1   11   12   10 o  289.002   2.0259  837.462   10.531  831.879   19.818  839.659   12.432  288.289   3.4372  289.716   2.1456 -1.427399 4.051890 
1 1 1   11   12   11 o  177.136   1.7205  312.995   5.1536  315.688   10.698  312.182   5.8810  177.606   3.0118  176.665   1.6644 0.9407349 3.441100 
1 1 1   11   12   12 o  135.440   1.6417  186.171   4.1473  176.125   7.2308  191.096   5.0629  132.664   2.7252  138.215   1.8315 -5.550797 3.283476 
1 1 1   11   12   13 o  172.961   1.8949  301.213   5.4635  296.059   11.498  302.716   6.2093  171.963   3.3432  173.958   1.7847 -1.995224 3.789773 
1 1 1   11   12   14 o  196.339   1.5715  386.260   5.8467  383.934   10.010  387.465   7.2029  195.873   2.5553  196.805   1.8300 -0.9326324 3.142991 
1 1 1   11   12   15 f   73.369   2.1018   53.708   3.0713   52.083   4.1321   55.714   4.5910   72.136   2.8641   74.602   3.0770 -2.466942 4.203660 
1 1 1   11   12   16 o  107.091   1.5643  114.767   3.3487  110.018   4.7184  119.586   4.7534  104.858   2.2499  109.325   2.1740 -4.467003 3.128641 
1 1 1   11   12   17 o  142.564   1.4552  203.366   4.1481  203.150   5.9342  203.572   5.8006  142.489   2.0824  142.638   2.0333 -0.1497345 2.910422 
1 1 1   11   12   18 o  129.423   1.4966  167.592   3.8736  164.300   5.4436  170.970   5.5133  128.136   2.1242  130.711   2.1090 -2.575623 2.993298 
1 1 1   11   12   19 o   19.803   5.0850   2.6089   2.6821   5.3951   4.1544   0.6176   3.5122   23.552   7.6841   16.054   6.6620 7.497972 10.17000 
1 1 1   11   12   20 f   86.617   1.7928   75.247   3.0974   72.777   4.5029   77.466   4.2674   85.261   2.6407   87.972   2.4254 -2.711365 3.585517 
1 1 1   11   12   21 o  108.256   2.1379  119.713   4.2772  123.739   5.1918  111.207   7.5461  111.182   2.3348  105.330   3.5821 5.851845 4.275826 
1 1 1   11   12   22 o  118.123   1.5851  139.725   3.7412  138.335   5.3953  141.012   5.1922  117.554   2.2948  118.691   2.1873 -1.137779 3.170249 
1 1 1   11   12   23 f  212.316   1.7900  451.467   7.5864  449.618   11.062  453.109   10.424  211.897   2.6102  212.735   2.4500 -0.8383179 3.579900 
1 1 1   11   12   24 o   76.138   2.7096   58.131   3.8838   58.201   6.7481   58.097   4.7493   76.132   4.4318   76.143   3.1186 -0.1141357E-01 5.419144 
1 1 1   11   12   25 o  140.107   1.7868  197.312   4.9885  184.222   7.2038  209.373   6.9149  135.614   2.6560  144.599   2.3910 -8.984573 3.573696 
1 1 1   11   12   26 o  118.395   1.6826  140.789   3.9713  133.705   5.7584  147.214   5.4841  115.539   2.4920  121.252   2.2614 -5.713463 3.365122 
1 1 1   11   12   27 o   42.519   3.9886   18.172   3.3660   18.750   5.1183   17.731   4.4680   43.093   5.9388   41.945   5.3260 1.147469 7.977195 
1 1 1   11   12   28 o  129.619   1.9189  168.523   4.8694  169.015   6.2798  167.781   7.7111  129.887   2.4174  129.351   2.9807 0.5362701 3.837771 
1 1 1   11   12   29 o  122.823   1.7954  151.281   4.4073  154.202   6.1586  148.214   6.3099  124.046   2.4824  121.601   2.5945 2.444389 3.590769 
1 1 1   11   12   30 o   87.289   2.0977   76.144   3.6529   80.024   5.4026   72.876   4.9581   89.326   3.0241   85.252   2.9079 4.073380 4.195340 
1 1 1   11   12   31 o  127.269   1.6962  162.422   4.3075  161.293   6.2990  163.414   5.9036  126.843   2.4830  127.695   2.3116 -0.8523331 3.392448 
1 1 1   11   12   32 o   64.911   2.7681   42.633   3.5257   41.231   5.4999   43.611   4.5938   63.956   4.2997   65.865   3.4873 -1.908813 5.536142 
1 1 1   11   12   33 o   91.363   2.2125   83.877   4.0379   84.034   5.5770   83.705   5.8540   91.464   3.0488   91.263   3.2072 0.2008133 4.425078 
1 1 1   11   12   34 o   21.321   5.6800   3.5429   3.3076   3.0736   4.7330   3.9909   4.6241   20.819   8.0225   21.823   8.0431 -1.003445 11.36007 
1 1 1   11   12   35 o   66.038   2.7665   44.062   3.6130   43.658   5.5240   44.364   4.7762   65.727   4.2023   66.349   3.5993 -0.6221161 5.533009 
1 1 1   11   12   36 f   51.131   3.7568   26.321   3.7923   29.134   5.9597   24.408   4.9160   53.335   5.5871   48.928   5.0237 4.406273 7.513513 
1 1 1   11   12   37 o   67.432   2.5291   45.610   3.3921   52.894   5.0397   39.577   4.5866   72.333   3.4837   62.531   3.6674 9.801147 5.058266 
1 1 1   11   12   38 o   77.808   2.5021   61.791   3.8016   59.152   5.9950   63.566   4.9166   76.290   3.9291   79.326   3.0990 -3.036583 5.004145 
1 1 1   11   12   39 o  107.268   2.1098  117.427   4.4456  122.433   5.8413  110.535   6.8533  110.140   2.6518  104.396   3.2823 5.743622 4.219680 
1 1 1   11   12   40 o   95.984   2.1358   92.471   4.0409   98.257   6.3495   88.533   5.2387   98.397   3.2265   93.570   2.7994 4.826332 4.271585 
1 1 1   11   12   41 o   74.929   2.4777   57.222   3.6937   57.305   5.5117   57.155   4.9765   74.905   3.6792   74.953   3.3197 -0.4808044E-01 4.955492 
1 1 1   11   12   42 o   38.830   4.9135   16.117   3.6822   13.328   4.7339   20.389   5.8589   34.364   7.1268   43.296   6.7661 -8.931961 9.827069 
1 1 1   11   12   43 o   49.832   3.9688   26.635   3.9188   26.721   5.2161   26.525   5.9380   50.162   5.1992   49.502   5.9977 0.6594162 7.937555 
1 1 1   11   12   44 o   32.442   5.8723   12.793   4.1886   19.721   5.9832   6.1354   5.8656   41.135   7.5550   23.749   8.9922 17.38600 11.74469 
1 1 1   11   12   45 o   38.463   6.5491   17.483   4.8915   12.278   6.0268   27.530   8.3733   30.671   9.1438   46.255   9.3783 -15.58334 13.09816 
1 1 1   11   12   46 o   27.759   7.6657   10.572   6.0921   13.304   9.4628   8.6380   7.9615   29.671   11.367   25.848   10.289 3.823523 15.33145 
1 1 1   11   12   47 o   18.911   6.1911  -1.5604   5.6269  -0.0005   7.8142  -3.2402   8.1092   19.572   8.9281   18.249   8.5795 1.322895 12.38217 
1 1 1   11   12   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   13    0 o  104.607   3.4763  109.832   7.2552  109.832   7.2552  109.832   7.2552  104.607   3.4763  104.607   3.4763 0.000000 0.000000 
1 1 1   11   13    1 o  190.856   2.2942  370.754   7.1629  353.682   15.356  375.502   8.0978  187.961   4.0849  193.751   2.0897 -5.790115 4.588376 
1 1 1   11   13    2 o   92.184   2.0015   86.207   3.6007   79.119   5.6213   91.139   4.6890   88.920   3.1609   95.447   2.4563 -6.527832 4.003091 
1 1 1   11   13    3 o  170.800   1.6276  292.775   5.2831  288.778   8.9729  294.896   6.5361  169.895   2.6407  171.704   1.9033 -1.809479 3.255138 
1 1 1   11   13    4 o  185.165   1.6301  344.083   5.6084  339.999   9.9618  345.978   6.7861  184.345   2.7019  185.984   1.8244 -1.638763 3.260196 
1 1 1   11   13    5 o  141.339   1.6941  200.131   4.1048  199.290   8.3269  200.401   4.7179  141.128   2.9501  141.549   1.6665 -0.4217072 3.388287 
1 1 1   11   13    6 o  103.154   1.9268  106.602   3.3691  106.204   6.9479  106.724   3.8524  103.014   3.3723  103.295   1.8647 -0.2806244 3.853530 
1 1 1   11   13    7 o  301.770   2.0194  912.481   10.647  908.548   20.991  913.844   12.354  301.288   3.4835  302.253   2.0437 -0.9643555 4.038785 
1 1 1   11   13    8 o  242.666   1.8101  595.649   7.6960  575.689   14.993  602.789   8.9675  239.846   3.1256  245.486   1.8265 -5.640686 3.620113 
1 1 1   11   13    9 o  380.970   2.3835  1454.82   15.740  1448.55   31.403  1456.93   18.191  380.332   4.1284  381.608   2.3834 -1.276611 4.766980 
1 1 1   11   13   10 o  259.106   1.8806  675.313   8.4231  664.771   16.827  678.838   9.7298  257.708   3.2648  260.504   1.8675 -2.796051 3.761145 
1 1 1   11   13   11 o   93.542   2.0840   84.310   3.1481   93.173   7.1204   82.157   3.5097   96.461   3.6908   90.624   1.9364 5.837585 4.167926 
1 1 1   11   13   12 o  189.339   1.6070  363.700   5.6930  344.269   9.8674  373.395   6.9700  185.476   2.6600  193.201   1.8038 -7.725403 3.213948 
1 1 1   11   13   13 o  230.726   1.9558  534.807   7.7394  528.864   15.660  536.728   8.9026  229.825   3.4070  231.627   1.9217 -1.802063 3.911619 
1 1 1   11   13   14 o  208.446   1.5839  434.809   6.2336  434.530   10.766  434.949   7.6456  208.376   2.5833  208.515   1.8333 -0.1391296 3.167760 
1 1 1   11   13   15 o  132.549   1.6702  175.175   4.2022  177.815   7.2068  173.814   5.1726  133.290   2.7034  131.809   1.9622 1.481171 3.340456 
1 1 1   11   13   16 o  209.724   1.7487  438.710   7.2885  452.944   11.018  427.635   9.7184  212.730   2.5898  206.717   2.3507 6.012451 3.497488 
1 1 1   11   13   17 o  163.144   1.4473  266.086   4.7199  273.450   6.8144  259.294   6.5438  165.311   2.0611  160.977   2.0325 4.334488 2.894680 
1 1 1   11   13   18 o   63.856   2.1000   40.965   2.6679   39.360   3.9351   42.330   3.6295   62.689   3.1386   65.022   2.7910 -2.332916 4.200025 
1 1 1   11   13   19 o  114.372   1.5552  130.913   3.5484  130.870   5.2048  130.951   4.8505  114.351   2.2758  114.393   2.1201 -0.4152679E-01 3.110306 
1 1 1   11   13   20 o  129.777   1.5549  168.295   4.0322  162.310   5.5595  174.937   5.8569  127.348   2.1828  132.207   2.2151 -4.859200 3.109843 
1 1 1   11   13   21 o  124.610   1.5228  155.612   3.7853  152.479   5.5234  158.386   5.1980  123.422   2.2376  125.799   2.0660 -2.376846 3.045530 
1 1 1   11   13   22 o  164.316   1.5582  270.357   5.1172  272.969   7.1224  267.569   7.3569  165.140   2.1565  163.492   2.2499 1.648453 3.116487 
1 1 1   11   13   23 o   45.955   3.3997   22.763   2.9042   15.350   4.5090   28.018   3.7965   39.047   5.7738   52.863   3.5909 -13.81563 6.799377 
1 1 1   11   13   24 o  226.815   1.6835  516.269   7.5817  504.980   11.360  525.337   10.181  224.555   2.5294  229.074   2.2222 -4.519287 3.366903 
1 1 1   11   13   25 o   16.658   4.9802   0.1765   2.8773   1.1828   3.8148  -1.1512   4.3820   17.265   7.0233   16.051   7.0628 1.213945 9.960367 
1 1 1   11   13   26 o  248.339   2.1255  617.934   9.6523  618.834   17.698  617.552   11.516  248.349   3.5631  248.330   2.3187 0.1866150E-01 4.251069 
1 1 1   11   13   27 o  123.822   1.7948  152.982   4.3478  156.587   6.9458  150.659   5.5751  124.993   2.7785  122.650   2.2728 2.342796 3.589606 
1 1 1   11   13   28 o  170.846   1.5912  291.996   5.4237  297.577   7.9842  287.214   7.3908  172.352   2.3162  169.341   2.1822 3.011093 3.182312 
1 1 1   11   13   29 f  139.803   1.9729  195.960   5.5017  195.806   7.5109  196.139   8.0814  139.757   2.6871  139.849   2.8893 -0.9147644E-01 3.945750 
1 1 1   11   13   30 o  127.866   1.7160  164.091   4.3779  159.154   6.3570  168.546   6.0380  126.023   2.5221  129.709   2.3275 -3.685448 3.431989 
1 1 1   11   13   31 o   53.532   3.2414   29.007   3.4276   23.430   4.7668   34.979   4.9322   48.146   4.9503   58.917   4.1857 -10.77076 6.482725 
1 1 1   11   13   32 o   70.751   2.4516   50.295   3.4617   50.828   5.0763   49.833   4.7328   71.089   3.5704   70.413   3.3607 0.6760483 4.903296 
1 1 1   11   13   33 o   97.391   2.1020   95.311   4.0893   96.241   5.6614   94.297   5.9131   97.899   2.8914   96.882   3.0517 1.016533 4.203959 
1 1 1   11   13   34 o  113.012   1.8599  128.632   4.1883  121.426   6.0767  135.152   5.7807  109.965   2.7630  116.059   2.4904 -6.093918 3.719706 
1 1 1   11   13   35 o  133.378   1.9052  178.778   5.0789  177.735   7.3049  179.755   7.0664  132.989   2.7464  133.767   2.6413 -0.7783661 3.810432 
1 1 1   11   13   36 o   19.711   5.1613   1.3090   3.1696   6.8923   4.5847  -3.8029   4.3869   25.565   8.0483   13.857   6.4636 11.70728 10.32252 
1 1 1   11   13   37 o   22.127   5.5985   4.3142   3.5946  -5.7197   7.2787   7.5507   4.1339   17.855   8.3274   26.399   7.4851 -8.543909 11.19700 
1 1 1   11   13   38 o   61.895   2.7067   38.858   3.3404   39.747   4.9424   38.111   4.5323   62.512   3.9532   61.277   3.6982 1.234909 5.413314 
1 1 1   11   13   39 o   16.664   5.1108  -0.3542   3.1578   1.3708   4.7690  -1.7010   4.2140   18.510   7.7271   14.818   6.6914 3.691413 10.22170 
1 1 1   11   13   40 o   22.168   5.6388   4.4028   3.4599   7.6769   4.7166   0.5886   5.0908   26.175   8.1479   18.161   7.7973 8.013863 11.27770 
1 1 1   11   13   41 o   46.170   3.8192   22.303   3.5241   23.511   5.0454   21.151   4.9245   47.422   5.3197   44.919   5.4815 2.503300 7.638478 
1 1 1   11   13   42 f   14.451   4.7912  -4.4899   3.4467  -6.6301   4.5103  -1.4857   5.3436   12.227   5.9235   16.676   7.5323 -4.448117 9.582463 
1 1 1   11   13   43 o   18.746   5.3657   0.2616   3.7097   6.2570   5.0229  -6.9338   5.5027   23.692   8.4165   13.799   6.6577 9.893405 10.73140 
1 1 1   11   13   44 o   21.014   6.2429   1.6459   4.4345  -1.7043   5.5756   7.4131   7.3154   16.580   7.5572   25.448   9.9390 -8.868053 12.48576 
1 1 1   11   13   45 o   26.748   6.8656   9.2883   4.6439   8.8867   5.8483   9.9735   7.6400   26.254   9.1055   27.242   10.278 -0.9882927 13.73125 
1 1 1   11   13   46 o   23.894   6.8503   4.8715   5.7059   12.373   7.9837  -2.9605   8.1577   29.246   10.589   18.543   8.6939 10.70337 13.70064 
1 1 1   11   13   47 o   20.717   9.3333   0.0000   0.0000  ?   ?    1.6074   8.1512  ?   ?    20.717   9.3333      ?      ? 
1 1 1   11   13   48 o   30.761   11.111   0.0000   0.0000  ?   ?    17.172   8.7868  ?   ?    30.761   11.111      ?      ? 
1 1 1   11   14    0 o  438.261   3.2559  1922.82   28.531  1929.58   40.235  1915.99   40.464  439.038   4.5833  437.484   4.6258 0.000000 0.000000 
1 1 1   11   14    1 o  158.016   1.6179  249.160   5.0097  252.846   7.9500  246.733   6.4518  158.977   2.5004  157.054   2.0540 1.922440 3.235849 
1 1 1   11   14    2 o  421.327   2.5944  1778.52   20.066  1772.61   36.507  1781.08   24.021  420.746   4.3383  421.909   2.8467 -1.162506 5.188891 
1 1 1   11   14    3 o  263.975   1.6774  696.196   8.6349  701.182   13.867  693.039   11.035  264.734   2.6191  263.215   2.0963 1.518677 3.354703 
1 1 1   11   14    4 o  106.444   1.7378  113.545   3.6830  111.204   5.4422  115.522   5.0027  105.428   2.5810  107.460   2.3277 -2.032013 3.475563 
1 1 1   11   14    5 o  203.512   1.7058  409.387   5.9722  424.092   12.170  404.723   6.8543  205.868   2.9558  201.156   1.7037 4.712784 3.411655 
1 1 1   11   14    6 o  207.180   1.6721  425.424   6.0011  437.424   12.081  421.494   6.9144  209.080   2.8892  205.281   1.6841 3.799072 3.344207 
1 1 1   11   14    7 o  194.685   1.6872  380.343   5.6628  376.932   11.378  381.466   6.5289  194.080   2.9312  195.289   1.6716 -1.209595 3.374343 
1 1 1   11   14    8 o  455.921   2.7339  2102.10   21.889  2037.85   42.520  2125.27   25.532  450.989   4.7141  460.853   2.7701 -9.863312 5.467767 
1 1 1   11   14    9 o  355.897   2.2622  1261.02   13.876  1281.32   28.065  1254.45   15.963  357.695   3.9230  354.098   2.2541 3.597717 4.524479 
1 1 1   11   14   10 o  266.560   1.8967  709.059   8.7099  715.004   17.594  707.129   10.024  267.249   3.2917  265.871   1.8852 1.377777 3.793310 
1 1 1   11   14   11 o  329.668   2.1651  1084.90   12.267  1093.76   24.865  1082.04   14.103  330.472   3.7620  328.864   2.1442 1.608490 4.330212 
1 1 1   11   14   12 o  213.149   1.7482  445.808   6.2711  471.012   13.255  438.541   7.1180  216.917   3.0554  209.381   1.6998 7.536758 3.496389 
1 1 1   11   14   13 o   74.185   2.0793   55.045   2.7610   55.180   5.2489   54.994   3.2464   74.232   3.5355   74.138   2.1894 0.9353638E-01 4.158545 
1 1 1   11   14   14 o  217.621   1.5926  474.716   6.5751  471.195   11.226  476.555   8.1120  216.984   2.5869  218.257   1.8584 -1.272293 3.185175 
1 1 1   11   14   15 o  140.727   1.6299  196.073   4.3174  204.370   7.5792  192.087   5.2530  142.891   2.6521  138.563   1.8955 4.328766 3.259852 
1 1 1   11   14   16 o  119.429   1.6527  144.069   3.6222  139.407   6.5439  146.128   4.3492  118.004   2.7727  120.855   1.7994 -2.851120 3.305429 
1 1 1   11   14   17 o  263.311   1.6417  693.895   8.6457  690.490   12.194  697.338   12.260  262.662   2.3212  263.961   2.3223 -1.299316 3.283501 
1 1 1   11   14   18 o   85.568   2.3501   72.276   3.5668   71.064   4.1552   75.668   6.9528   84.259   2.4658   86.877   4.0015 -2.618004 4.700237 
1 1 1   11   14   19 o  119.706   1.4921  143.495   3.5698  139.901   5.0991  146.950   4.9993  118.233   2.1564  121.179   2.0628 -2.946075 2.984153 
1 1 1   11   14   20 o  152.163   1.5367  231.835   4.6749  236.771   6.5706  226.775   6.6527  153.806   2.1360  150.520   2.2099 3.286438 3.073479 
1 1 1   11   14   21 o  111.226   1.7049  123.925   3.7835  124.860   5.1846  122.859   5.5338  111.680   2.3212  110.772   2.4978 0.9081268 3.409861 
1 1 1   11   14   22 o  164.535   1.6025  271.972   5.1826  265.598   8.0664  276.453   6.7631  162.871   2.4763  166.199   2.0346 -3.328247 3.204986 
1 1 1   11   14   23 f  119.906   1.6867  143.766   4.0309  146.092   5.9765  141.825   5.4595  120.789   2.4739  119.023   2.2935 1.766006 3.373485 
1 1 1   11   14   24 o   38.817   3.5945   15.571   2.6490   13.765   4.3658   16.623   3.3325   36.945   5.9086   40.688   4.0952 -3.743401 7.189013 
1 1 1   11   14   25 o   44.093   3.4865   19.275   3.0512   22.692   4.6379   16.667   4.0515   47.491   4.8829   40.695   4.9779 6.795712 6.973012 
1 1 1   11   14   26 o  244.228   1.6637  597.100   8.1173  603.250   11.791  591.559   11.192  245.415   2.4022  243.041   2.3025 2.373993 3.327433 
1 1 1   11   14   27 o   35.256   5.3496   15.130   3.3830   7.7749   6.4974   17.866   3.9625   28.389   9.6098   42.123   4.7036 -13.73410 10.69912 
1 1 1   11   14   28 o  191.876   1.5964  368.461   6.1136  374.115   8.9677  363.552   8.3566  193.240   2.3203  190.512   2.1932 2.728470 3.192817 
1 1 1   11   14   29 o   42.058   4.0528   18.145   3.3253   16.497   5.1749   19.304   4.3399   40.351   6.4123   43.764   4.9583 -3.413158 8.105649 
1 1 1   11   14   30 o   83.130   2.5457   69.756   4.1123   70.748   5.2502   68.183   6.6147   83.950   3.1270   82.310   4.0181 1.639214 5.091494 
1 1 1   11   14   31 o   27.260   5.4175   7.8356   3.0751   7.8906   4.3957   7.7829   4.3035   27.354   7.7065   27.165   7.6163 0.1895618 10.83507 
1 1 1   11   14   32 o   90.173   2.0394   81.624   3.6705   81.820   5.3660   81.451   5.0320   90.263   2.9724   90.082   2.7930 0.1815414 4.078739 
1 1 1   11   14   33 o   21.586   5.6797   3.7008   3.3015   2.7183   4.5844   4.7593   4.7586   20.203   7.8726   22.970   8.1889 -2.767107 11.35938 
1 1 1   11   14   34 o   43.850   4.0015   19.797   3.4682   21.665   4.7195   17.605   5.1138   46.197   5.1080   41.503   6.1607 4.693756 8.002910 
1 1 1   11   14   35 o   85.973   2.2644   74.815   3.8554   71.768   5.8072   77.215   5.1555   84.351   3.4423   87.595   2.9428 -3.243980 4.528756 
1 1 1   11   14   36 o   78.884   2.4903   62.773   3.8045   63.479   6.2233   62.351   4.8075   79.132   3.9322   78.637   3.0568 0.4949417 4.980592 
1 1 1   11   14   37 o   98.464   1.9819   97.814   3.8886   96.741   5.7329   98.730   5.2923   97.928   2.9271   99.001   2.6728 -1.073196 3.963815 
1 1 1   11   14   38 o   45.961   4.2493   23.876   3.4346   17.599   5.7297   27.397   4.2910   40.111   7.4215   51.810   4.1411 -11.69882 8.498675 
1 1 1   11   14   39 o   37.512   4.4713   15.112   3.2351   14.497   4.9119   15.583   4.2992   36.362   7.0042   38.663   5.5599 -2.301464 8.942637 
1 1 1   11   14   40 o   18.329   5.2987   1.8662   3.0998   0.8994   4.5696   2.6904   4.2188   17.621   7.4698   19.038   7.5172 -1.416901 10.59750 
1 1 1   11   14   41 o   51.929   4.1486   27.927   4.1147   26.394   5.0598   30.919   7.0703   50.267   5.0329   53.591   6.5965 -3.324047 8.297214 
1 1 1   11   14   42 o   28.243   5.3909   9.4612   3.6189   15.106   4.8725   2.5172   5.4044   36.542   6.9185   19.944   8.2693 16.59788 10.78185 
1 1 1   11   14   43 o   48.671   4.8015   25.077   4.2803   23.326   5.0584   29.494   8.0325   46.693   5.4166   50.649   7.9296 -3.955841 9.603064 
1 1 1   11   14   44 o   29.944   6.9314   11.485   4.6055   10.582   5.6550   13.263   7.9365   28.860   8.9092   31.028   10.621 -2.167252 13.86271 
1 1 1   11   14   45 o   16.064   5.4608  -6.5014   5.0926  -7.1501   6.9724  -5.7595   7.4560   15.479   7.4749   16.648   7.9628 -1.168583 10.92150 
1 1 1   11   14   46 o   16.256   7.8851   0.0000   0.0000  ?   ?   -8.3056   8.0370  ?   ?    16.256   7.8851      ?      ? 
1 1 1   11   14   47 o   23.627   10.116   0.0000   0.0000  ?   ?    6.1674   8.5281  ?   ?    23.627   10.116      ?      ? 
1 1 1   11   15    0 o  372.540   2.8681  1389.24   21.361  1390.58   29.970  1387.85   30.455  372.726   4.0215  372.354   4.0906 0.000000 0.000000 
1 1 1   11   15    1 o  211.249   1.6427  445.996   6.8275  448.930   10.678  443.968   8.8798  211.829   2.5204  210.670   2.1075 1.158554 3.285445 
1 1 1   11   15    2 o  432.053   2.3432  1866.86   19.677  1874.27   31.861  1862.29   25.019  432.703   3.6817  431.403   2.8997 1.300018 4.686448 
1 1 1   11   15    3 o  375.943   2.0987  1417.11   15.404  1401.29   24.547  1427.39   19.785  374.180   3.2801  377.706   2.6191 -3.526031 4.197459 
1 1 1   11   15    4 o  154.189   1.5469  236.856   4.7448  246.895   7.1474  228.946   6.3446  157.096   2.2748  151.283   2.0969 5.813217 3.093865 
1 1 1   11   15    5 o  235.138   1.7618  551.921   7.1559  555.699   14.393  550.680   8.2474  235.640   3.0541  234.635   1.7575 1.004974 3.523689 
1 1 1   11   15    6 o  308.220   2.0366  955.973   10.969  939.837   21.551  961.615   12.743  306.400   3.5167  310.041   2.0551 -3.641449 4.073170 
1 1 1   11   15    7 o   67.356   2.2803   45.297   2.6023   45.631   5.3846   45.195   2.9725   67.500   3.9886   67.212   2.2113 0.2880630 4.560529 
1 1 1   11   15    8 o  283.280   1.9300  806.522   9.5700  795.937   18.771  810.239   11.124  281.968   3.3285  284.593   1.9544 -2.625153 3.859921 
1 1 1   11   15    9 o   71.146   2.4583   51.493   2.7296   49.387   6.2380   51.992   3.0357   70.203   4.4428   72.089   2.1055 -1.885719 4.916509 
1 1 1   11   15   10 o   36.669   4.4331   14.932   2.3793   12.016   5.5132   15.599   2.6375   33.866   8.2126   39.472   3.3411 -5.605339 8.866234 
1 1 1   11   15   11 o   75.232   2.2642   53.300   2.7280   62.383   6.3212   51.221   3.0242   78.914   4.0051   71.551   2.1133 7.362305 4.528458 
1 1 1   11   15   12 o  121.678   2.5055  139.837   3.7097  159.166   11.912  137.761   3.9039  126.002   4.7270  117.353   1.6633 8.648933 5.011099 
1 1 1   11   15   13 o   57.389   3.0809   37.425   2.6006   26.659   5.8953   40.027   2.8978   51.531   5.7202   63.247   2.2908 -11.71536 6.161832 
1 1 1   11   15   14 o  130.317   1.5917  171.896   3.8027  165.012   6.8677  174.939   4.5667  128.396   2.6744  132.238   1.7267 -3.842575 3.183391 
1 1 1   11   15   15 o  216.885   1.6899  466.838   7.0267  484.509   11.855  457.267   8.7245  219.997   2.6943  213.772   2.0406 6.225479 3.379852 
1 1 1   11   15   16 o   26.972   5.5313   7.1600   3.4142   3.0380   4.8321   11.269   4.8246   21.162   8.1180   32.782   7.5152 -11.61973 11.06255 
1 1 1   11   15   17 o  252.388   1.7090  637.376   8.1735  638.245   14.018  636.929   10.060  252.481   2.7761  252.295   1.9938 0.1857758 3.417916 
1 1 1   11   15   18 o  228.472   1.5392  521.554   7.0274  500.039   9.7043  545.275   10.190  223.527   2.1707  233.418   2.1827 -9.890732 3.078381 
1 1 1   11   15   19 o  119.713   1.6262  143.071   3.8505  140.939   5.0641  145.993   5.9283  118.667   2.1338  120.759   2.4546 -2.092194 3.252387 
1 1 1   11   15   20 o  171.071   1.5330  292.435   5.2318  286.340   7.1184  299.595   7.7154  169.140   2.1043  173.002   2.2299 -3.861237 3.065997 
1 1 1   11   15   21 o   95.611   1.6400   90.849   3.1091   96.395   4.7726   86.760   4.0979   98.122   2.4320   93.100   2.2008 5.022789 3.279937 
1 1 1   11   15   22 o  187.256   1.7056  351.170   6.3591  350.067   9.4421  352.086   8.6027  186.976   2.5249  187.536   2.2936 -0.5601044 3.411160 
1 1 1   11   15   23 o   46.135   3.1676   21.933   2.6994   19.910   4.7332   22.908   3.2862   44.473   5.3214   47.796   3.4378 -3.323471 6.335277 
1 1 1   11   15   24 o  109.056   1.7259  119.124   3.7621  118.733   5.4098  119.490   5.2353  108.879   2.4843  109.232   2.3964 -0.3525314 3.451755 
1 1 1   11   15   25 o  138.138   1.5626  190.209   4.2874  198.150   6.5080  184.120   5.6989  140.665   2.3133  135.611   2.1012 5.054382 3.125135 
1 1 1   11   15   26 o  110.165   1.6997  121.407   3.7125  122.832   5.6493  120.323   4.9255  110.722   2.5511  109.609   2.2468 1.112816 3.399483 
1 1 1   11   15   27 o   27.026   5.0449   7.7507   2.7754   6.7425   4.1326   8.5789   3.7458   25.534   7.5635   28.518   6.6781 -2.984175 10.08976 
1 1 1   11   15   28 o   31.137   5.4610   9.9949   3.1517   10.798   5.8735   9.6701   3.7350   31.946   8.8786   30.329   6.3609 1.617439 10.92204 
1 1 1   11   15   29 o  180.439   1.5937  325.637   5.7356  332.586   8.4686  319.748   7.7957  182.205   2.3239  178.673   2.1816 3.532120 3.187454 
1 1 1   11   15   30 o   82.649   2.1599   68.283   3.5574   72.042   5.3082   65.218   4.7930   84.696   3.1337   80.602   2.9733 4.093925 4.319768 
1 1 1   11   15   31 o  166.398   1.9568  277.548   6.5027  272.716   8.9278  283.008   9.4904  164.870   2.7075  167.927   2.8258 -3.057297 3.913517 
1 1 1   11   15   32 o   55.177   3.1761   30.555   3.4936   27.764   4.7354   33.888   5.1753   52.427   4.5162   57.927   4.4671 -5.499817 6.352228 
1 1 1   11   15   33 o   51.923   3.5860   27.147   3.6777   26.205   4.8004   28.486   5.7224   50.887   4.7167   52.958   5.4027 -2.070976 7.171942 
1 1 1   11   15   34 o   46.522   3.3710   21.948   3.1359   22.446   4.4856   21.473   4.3857   47.037   4.7682   46.007   4.7664 1.030724 6.741932 
1 1 1   11   15   35 o   55.107   3.5314   30.812   3.8264   31.966   6.0326   30.035   4.9494   55.871   5.3986   54.342   4.5539 1.529232 7.062810 
1 1 1   11   15   36 o   17.877   5.1785   1.3389   2.9861   0.0389   4.3890   2.4592   4.0745   16.833   7.2341   18.921   7.4119 -2.087877 10.35702 
1 1 1   11   15   37 o   44.360   3.5523   20.377   3.1207   18.628   4.6141   21.851   4.2366   42.493   5.4292   46.227   4.5825 -3.733746 7.104609 
1 1 1   11   15   38 o   34.242   4.6446   12.757   3.0962   10.588   4.4495   14.794   4.3112   30.858   7.3122   37.625   5.7291 -6.766613 9.289280 
1 1 1   11   15   39 o   39.544   5.2245   16.769   3.6757   18.117   6.8610   16.226   4.3531   39.684   8.8698   39.404   5.5236 0.2791862 10.44905 
1 1 1   11   15   40 o   22.944   5.6534   5.3484   3.1542   6.3354   4.9052   4.6526   4.1186   24.356   8.3495   21.533   7.6242 2.822897 11.30674 
1 1 1   11   15   41 o   29.065   5.2988   9.8191   3.3134   5.2939   4.7618   14.067   4.6134   22.616   8.1787   35.513   6.7393 -12.89672 10.59762 
1 1 1   11   15   42 o   34.512   7.3181   13.752   4.8977   13.752   4.8977  ?   ?    34.512   7.3181  ?   ?       ?      ? 
1 1 1   11   15   43 f   24.774   5.6830   7.2813   3.9562   11.613   4.7464  -2.5782   7.1607   31.294   7.6398   18.255   8.4155 13.03802 11.36608 
1 1 1   11   15   44 o   26.165   6.8616   8.2286   5.0043   4.1703   6.9781   12.526   7.1805   22.076   9.2882   30.253   10.102 -8.177008 13.72319 
1 1 1   11   15   45 o   19.012   8.6684   0.0000   0.0000  ?   ?   -0.5269   7.3465  ?   ?    19.012   8.6684      ?      ? 
1 1 1   11   15   46 o   17.715   8.3189   0.0000   0.0000  ?   ?   -3.2254   7.5781  ?   ?    17.715   8.3189      ?      ? 
1 1 1   11   15   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   16    0 o  190.735   2.0215  364.429   7.7019  374.248   10.792  354.238   10.995  193.361   2.7919  188.109   2.9241 0.000000 0.000000 
1 1 1   11   16    1 o  186.276   1.8178  343.688   6.2254  356.059   11.403  338.436   7.4303  188.619   3.0229  183.933   2.0198 4.686081 3.635588 
1 1 1   11   16    2 o  132.934   1.4490  176.753   3.8517  175.330   5.3887  178.240   5.5074  132.388   2.0352  133.481   2.0630 -1.093643 2.897918 
1 1 1   11   16    3 o   80.034   1.8669   65.021   2.9025   59.924   4.5951   68.405   3.7440   77.379   2.9692   82.688   2.2639 -5.308792 3.733836 
1 1 1   11   16    4 o  266.407   1.7555  709.216   9.2924  718.085   14.003  702.238   12.421  267.885   2.6137  264.929   2.3443 2.955627 3.510979 
1 1 1   11   16    5 o  273.566   1.6337  746.143   8.4276  756.648   14.646  740.942   10.305  274.977   2.6631  272.155   1.8932 2.822113 3.267428 
1 1 1   11   16    6 o  199.188   1.6634  397.789   5.7314  395.379   11.467  398.591   6.6173  198.757   2.8846  199.620   1.6575 -0.8623962 3.326855 
1 1 1   11   16    7 o  374.453   2.3533  1391.05   15.097  1428.52   30.883  1379.28   17.305  377.626   4.0891  371.281   2.3305 6.345245 4.706596 
1 1 1   11   16    8 o  235.461   1.7736  553.618   7.1777  557.095   14.542  552.498   8.2530  235.908   3.0822  235.014   1.7558 0.8941956 3.547269 
1 1 1   11   16    9 o  266.491   1.8876  717.149   8.7440  697.736   17.270  723.840   10.140  263.992   3.2710  268.990   1.8848 -4.998230 3.775136 
1 1 1   11   16   10 o  314.653   2.0794  993.411   11.334  986.222   22.619  995.821   13.096  313.815   3.6039  315.491   2.0756 -1.675903 4.158811 
1 1 1   11   16   11 o  216.248   1.7812  467.962   7.0268  467.999   12.935  467.946   8.3694  216.222   2.9911  216.274   1.9349 -0.5245972E-01 3.562410 
1 1 1   11   16   12 o  144.717   2.4596  205.628   4.9303  215.502   13.356  204.070   5.3050  146.611   4.5551  142.822   1.8572 3.788849 4.919120 
1 1 1   11   16   13 o  281.035   2.0143  793.583   10.314  783.652   18.966  797.753   12.290  279.717   3.3902  282.353   2.1764 -2.636566 4.028661 
1 1 1   11   16   14 o  252.438   1.9089  639.811   8.8067  633.344   16.118  642.563   10.515  251.470   3.2048  253.407   2.0748 -1.936615 3.817727 
1 1 1   11   16   15 o   34.112   4.6404   11.530   3.0735   15.471   4.8137   8.8178   3.9935   39.218   6.1371   29.007   6.9619 10.21103 9.280744 
1 1 1   11   16   16 o  241.625   1.7710  582.412   8.3715  593.907   13.364  574.987   10.740  243.557   2.7434  239.693   2.2404 3.863159 3.541990 
1 1 1   11   16   17 o  106.480   1.8504  115.473   3.8150  105.059   6.0665  122.285   4.9067  102.423   2.9615  110.537   2.2195 -8.113503 3.700862 
1 1 1   11   16   18 o  127.737   1.9269  163.481   4.9118  162.022   7.1717  164.770   6.7409  127.193   2.8192  128.280   2.6274 -1.086250 3.853759 
1 1 1   11   16   19 o   79.657   1.9613   62.804   3.0689   67.395   4.8893   59.819   3.9423   82.022   2.9805   77.292   2.5502 4.729500 3.922647 
1 1 1   11   16   20 o   24.557   4.7849   6.2010   2.4192   7.0792   3.6323   5.5009   3.2433   26.017   6.8758   23.097   6.6563 2.920252 9.569891 
1 1 1   11   16   21 o  169.005   1.5307  285.814   5.1684  284.025   7.1372  287.787   7.4943  168.453   2.1185  169.558   2.2100 -1.104980 3.061337 
1 1 1   11   16   22 o   82.185   2.2937   65.756   3.3510   71.969   6.5755   63.576   3.8947   84.689   3.8822   79.680   2.4440 5.008430 4.587413 
1 1 1   11   16   23 o  144.887   1.4926  210.490   4.3163  203.967   6.2495  216.441   5.9685  142.731   2.1893  147.044   2.0295 -4.312164 2.985254 
1 1 1   11   16   24 o  129.736   1.6922  167.882   4.3737  176.030   6.5338  161.266   5.8874  132.571   2.4643  126.901   2.3197 5.669952 3.384306 
1 1 1   11   16   25 f   55.465   2.7493   31.272   2.9602   29.249   4.7144   32.589   3.8034   53.935   4.3705   56.996   3.3365 -3.061497 5.498507 
1 1 1   11   16   26 o  209.653   1.5849  439.761   6.6288  446.904   9.7626  433.651   9.0293  211.220   2.3110  208.086   2.1696 3.134354 3.169840 
1 1 1   11   16   27 o   36.143   4.0330   13.087   2.8044   16.950   4.3147   10.261   3.6902   40.973   5.2652   31.313   6.1105 9.660519 8.065987 
1 1 1   11   16   28 o   88.753   1.9780   77.868   3.4850   88.635   5.3356   69.857   4.6025   94.026   2.8373   83.480   2.7566 10.54616 3.955927 
1 1 1   11   16   29 o   73.036   2.1874   53.418   3.1897   57.995   4.6308   49.287   4.3999   76.009   3.0462   70.063   3.1400 5.946495 4.374787 
1 1 1   11   16   30 o   56.926   2.7573   32.692   3.1244   31.791   4.6125   33.457   4.2472   56.179   4.1052   57.673   3.6822 -1.493797 5.514618 
1 1 1   11   16   31 o   22.624   5.3736   4.7503   3.1675   0.1665   5.1146   7.6021   4.0342   18.458   7.8665   26.790   7.3225 -8.331692 10.74715 
1 1 1   11   16   32 o  142.959   1.8729  205.914   5.3117  212.109   7.1368  198.221   7.9529  145.415   2.4540  140.503   2.8302 4.912537 3.745884 
1 1 1   11   16   33 o   62.875   2.7721   39.945   3.4542   39.415   5.2312   40.356   4.5995   62.465   4.1873   63.285   3.6339 -0.8197556 5.544239 
1 1 1   11   16   34 o   82.926   2.4197   70.251   3.8967   65.305   6.1857   73.504   5.0173   80.383   3.8477   85.469   2.9352 -5.086349 4.839410 
1 1 1   11   16   35 o   83.689   2.2678   70.145   3.7535   74.127   5.8205   67.310   4.9112   85.661   3.3974   81.717   3.0050 3.944099 4.535696 
1 1 1   11   16   36 f   24.484   5.4549   6.3599   2.9851   5.9039   4.4050   6.7471   4.0592   23.908   7.9125   25.060   7.5110 -1.151699 10.90977 
1 1 1   11   16   37 o   73.736   2.4752   55.105   3.6476   54.238   5.0479   56.052   5.2767   73.145   3.4506   74.328   3.5496 -1.183441 4.950426 
1 1 1   11   16   38 o   60.448   2.6616   37.178   3.2136   39.856   4.6552   34.741   4.4419   62.536   3.7220   58.360   3.8056 4.175407 5.323117 
1 1 1   11   16   39 o   30.560   5.1578   10.785   3.1399   8.1448   4.7315   12.862   4.1974   26.827   8.1230   34.294   6.3584 -7.466877 10.31560 
1 1 1   11   16   40 o   37.577   5.5255   17.883   3.9173   9.7808   6.6425   22.203   4.8505   29.087   9.7165   46.067   5.2647 -16.97963 11.05108 
1 1 1   11   16   41 f   19.214   5.6271   2.2167   3.5240   2.6256   4.6385   1.6586   5.4193   19.204   7.7702   19.224   8.1413 -0.1943970E-01 11.25422 
1 1 1   11   16   42 o   20.996   6.1075   3.1342   3.8894   2.5858   4.7020   4.3224   6.9212   19.117   7.7904   22.876   9.4083 -3.758780 12.21499 
1 1 1   11   16   43 o   35.158   6.5041   15.531   4.6425   12.941   6.2447   18.731   6.9412   31.786   9.2610   38.529   9.1348 -6.743448 13.00812 
1 1 1   11   16   44 o   15.397   7.4866   0.0000   0.0000  ?   ?   -8.7010   7.3223  ?   ?    15.397   7.4866      ?      ? 
1 1 1   11   16   45 o   34.468   9.8640   0.0000   0.0000  ?   ?    16.483   7.1470  ?   ?    34.468   9.8640      ?      ? 
1 1 1   11   16   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   16   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   17    0 o  127.378   2.0016  162.866   5.0647  165.640   6.8418  159.504   7.5331  128.595   2.6628  126.160   2.9892 0.000000 0.000000 
1 1 1   11   17    1 f  142.610   1.5887  204.945   4.4377  195.923   6.9409  211.183   5.7715  139.929   2.4802  145.292   1.9862 -5.363525 3.177435 
1 1 1   11   17    2 o  130.364   1.4845  170.087   3.8617  170.965   5.2920  169.086   5.6479  130.726   2.0241  130.002   2.1722 0.7245331 2.969082 
1 1 1   11   17    3 o  173.938   1.5040  303.243   5.2105  296.074   7.6749  309.373   7.0965  172.023   2.2308  175.853   2.0178 -3.829086 3.007922 
1 1 1   11   17    4 o  266.821   1.7676  711.032   9.3726  724.281   14.131  700.625   12.524  269.027   2.6263  264.615   2.3664 4.411743 3.535184 
1 1 1   11   17    5 o  193.018   1.4699  374.359   5.5872  363.081   8.6268  382.507   7.3330  190.495   2.2643  195.541   1.8751 -5.046509 2.939897 
1 1 1   11   17    6 o  224.583   1.7174  499.949   6.6535  514.099   13.479  495.391   7.6506  226.629   2.9738  222.538   1.7189 4.090515 3.434856 
1 1 1   11   17    7 o  237.480   1.7687   0.0000   0.0000  ?   ?   564.163   8.4008  ?   ?   237.480   1.7687      ?      ? 
1 1 1   11   17    8 o  237.171   1.7632  563.360   7.2178  561.958   14.500  563.821   8.3221  236.933   3.0600  237.409   1.7527 -0.4756927 3.526369 
1 1 1   11   17    9 o   24.557   4.8637   6.8881   2.5315   2.0884   5.0126   8.5313   2.9330   20.409   8.1511   28.705   5.3087 -8.296236 9.727407 
1 1 1   11   17   10 o  247.584   1.8718  615.606   8.4405  608.381   15.534  618.633   10.054  246.507   3.1508  248.662   2.0217 -2.155548 3.743619 
1 1 1   11   17   11 o  186.027   1.6741  343.472   5.2380  351.581   10.997  341.093   5.9572  187.399   2.9340  184.656   1.6131 2.743713 3.348206 
1 1 1   11   17   12 o  241.531   2.5391  592.794   8.1541  573.316   22.720  595.673   8.7362  239.053   4.7522  244.008   1.7901 -4.954712 5.078159 
1 1 1   11   17   13 o  282.762   2.1334  797.850   11.483  809.758   19.574  791.601   14.179  284.306   3.4423  281.218   2.5209 3.088226 4.266714 
1 1 1   11   17   14 o  286.590   2.0444  829.607   10.728  804.411   19.466  840.598   12.857  283.360   3.4348  289.819   2.2181 -6.459076 4.088768 
1 1 1   11   17   15 o   97.773   1.9217   90.109   2.8588  104.518   7.0678   87.291   3.1259  102.136   3.4600   93.409   1.6732 8.727669 3.843355 
1 1 1   11   17   16 o  109.745   1.6837  123.083   3.3180  114.765   6.1577  126.487   3.9388  107.053   2.8760  112.437   1.7515 -5.383881 3.367359 
1 1 1   11   17   17 o  275.587   1.9127  760.354   10.438  761.769   15.929  759.289   13.818  275.786   2.8879  275.389   2.5087 0.3963928 3.825373 
1 1 1   11   17   18 o  144.807   1.5951  208.962   4.2297  212.243   7.7644  207.578   5.0437  145.582   2.6667  144.031   1.7509 1.550400 3.190124 
1 1 1   11   17   19 o  179.159   1.5793  320.306   5.1860  323.783   9.4941  318.828   6.1912  179.814   2.6400  178.503   1.7342 1.310181 3.158631 
1 1 1   11   17   20 o  143.426   1.5638  206.277   4.4687  201.473   6.5720  210.408   6.0944  141.864   2.3163  144.989   2.1017 -3.125488 3.127676 
1 1 1   11   17   21 o  159.425   1.8764  254.549   5.9783  254.151   8.2926  254.979   8.6265  159.300   2.6028  159.550   2.7034 -0.2497559 3.752722 
1 1 1   11   17   22 f  120.312   1.7485  146.094   3.9741  141.495   6.7999  148.479   4.8975  118.832   2.8612  121.791   2.0106 -2.959290 3.496974 
1 1 1   11   17   23 o  134.308   1.5504  180.590   4.1641  179.345   5.8329  181.883   5.9466  133.837   2.1791  134.779   2.2061 -0.9414825 3.100832 
1 1 1   11   17   24 o  116.795   1.6654  136.545   3.8864  134.997   5.3648  138.254   5.6378  116.102   2.3104  117.487   2.3993 -1.385269 3.330852 
1 1 1   11   17   25 o  109.399   1.6606  120.147   3.6078  117.595   5.4023  122.202   4.8472  108.336   2.4933  110.462   2.1941 -2.125710 3.321223 
1 1 1   11   17   26 o   35.473   4.0683   13.416   2.7133   10.026   4.0384   16.204   3.6632   30.835   6.7345   40.111   4.5664 -9.276676 8.136615 
1 1 1   11   17   27 o   61.869   2.3604   38.410   2.9195   38.650   4.1976   38.185   4.0631   62.053   3.3823   61.685   3.2935 0.3684196 4.720886 
1 1 1   11   17   28 o  163.163   1.6474  266.750   5.3736  266.994   7.4916  266.492   7.7121  163.245   2.2946  163.082   2.3645 0.1632690 3.294838 
1 1 1   11   17   29 o  162.261   1.5880  263.255   5.1398  271.864   7.5971  255.988   6.9797  164.691   2.3065  159.830   2.1835 4.861679 3.176057 
1 1 1   11   17   30 o  151.020   1.6390  229.085   4.9324  222.820   7.2357  234.523   6.7416  149.070   2.4269  152.971   2.2035 -3.901077 3.278048 
1 1 1   11   17   31 o   52.091   3.7683   27.760   3.6828   26.803   6.3726   28.240   4.5127   51.280   6.2135   52.902   4.2651 -1.622189 7.536531 
1 1 1   11   17   32 o  125.573   1.8190  158.234   4.5679  157.040   6.4053  159.469   6.5160  125.094   2.5602  126.053   2.5846 -0.9592590 3.638012 
1 1 1   11   17   33 o  101.570   2.0408  103.514   4.0592  104.714   6.4473  102.726   5.2246  102.002   3.1604  101.137   2.5830 0.8656311 4.081609 
1 1 1   11   17   34 o   54.802   3.5986   30.764   3.9183   31.538   5.2902   29.823   5.8321   55.641   4.7539   53.963   5.4038 1.678555 7.197228 
1 1 1   11   17   35 o   99.217   2.0330   99.808   3.9491   96.015   6.1922  102.409   5.1271   97.536   3.1743  100.898   2.5408 -3.362038 4.065912 
1 1 1   11   17   36 o   18.818   5.1761   2.1481   2.8952   4.3089   4.2052   0.2008   3.9921   21.437   7.6924   16.198   6.9279 5.239517 10.35228 
1 1 1   11   17   37 o   65.981   2.4948   44.392   3.2817   40.924   4.6838   47.736   4.5995   63.390   3.6944   68.572   3.3538 -5.181858 4.989660 
1 1 1   11   17   38 o   18.647   5.2753   2.1341   3.0552   0.1286   4.6811   3.6223   4.0324   17.185   7.4291   20.110   7.4916 -2.924965 10.55061 
1 1 1   11   17   39 o   42.319   4.0988   18.832   3.4616   20.589   4.9894   17.201   4.8066   44.279   5.6341   40.359   5.9547 3.919556 8.197660 
1 1 1   11   17   40 o   29.588   5.2190   10.275   3.5221   15.503   4.7020   3.5908   5.3165   38.030   6.1820   21.145   8.4105 16.88468 10.43807 
1 1 1   11   17   41 o   37.644   6.4233   17.227   4.7813   19.551   7.0453   15.243   6.5099   40.108   9.0045   35.179   9.1627 4.928658 12.84659 
1 1 1   11   17   42 o   51.826   5.0088   29.976   5.1279   36.444   7.5283   24.377   7.0039   57.422   6.5553   46.231   7.5749 11.19095 10.01752 
1 1 1   11   17   43 o   19.316   6.3390  -8.6596   5.5585   7.6358   9.8961 -16.1703   6.7184   26.142   11.033   12.491   6.2459 13.65119 12.67809 
1 1 1   11   17   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   17   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   17   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18    0 o  454.377   3.3470  2067.38   30.403  2048.90   42.506  2086.75   43.502  452.303   4.7000  456.452   4.7664 0.000000 0.000000 
1 1 1   11   18    1 o  168.228   1.5530  282.591   5.0949  285.692   8.1895  280.633   6.5076  168.970   2.4234  167.486   1.9427 1.483566 3.105942 
1 1 1   11   18    2 o  176.260   1.3923  310.609   4.9065  302.067   6.8382  319.675   7.0442  173.764   1.9677  178.757   1.9703 -4.992737 2.784581 
1 1 1   11   18    3 o  363.484   2.0432  1322.37   14.476  1322.62   23.238  1322.22   18.506  363.474   3.1966  363.494   2.5456 -0.1922607E-01 4.086362 
1 1 1   11   18    4 o  215.991   1.5869  466.946   6.8284  464.910   10.103  468.658   9.2647  215.552   2.3436  216.430   2.1403 -0.8779755 3.173874 
1 1 1   11   18    5 o  222.796   1.5254  494.473   6.6325  506.419   10.672  486.956   8.4658  224.967   2.3720  220.626   1.9186 4.341476 3.050797 
1 1 1   11   18    6 o  168.633   1.5757  283.616   4.5958  286.355   9.2325  282.714   5.2990  169.149   2.7291  168.117   1.5760 1.031662 3.151449 
1 1 1   11   18    7 o  270.084   1.8810  734.599   8.8601  720.747   17.451  739.411   10.284  268.303   3.2520  271.865   1.8914 -3.561584 3.762080 
1 1 1   11   18    8 o  255.007   1.8903  643.971   8.6863  666.693   16.463  635.206   10.225  258.045   3.1900  251.970   2.0291 6.074677 3.780637 
1 1 1   11   18    9 o  175.480   1.7067  314.488   5.4045  293.363   9.9503  323.328   6.4367  171.185   2.9063  179.776   1.7902 -8.591309 3.413411 
1 1 1   11   18   10 o  202.050   1.7060  410.865   5.8114  404.318   12.039  412.854   6.6356  200.950   2.9956  203.150   1.6332 -2.200119 3.411903 
1 1 1   11   18   11 o  339.120   2.3604  1153.76   15.320  1145.64   25.668  1158.26   19.094  338.108   3.7958  340.132   2.8068 -2.023560 4.720871 
1 1 1   11   18   12 o  223.383   2.5574  503.160   8.1133  495.533   20.999  504.498   8.7963  222.222   4.7249  224.544   1.9587 -2.321442 5.114758 
1 1 1   11   18   13 o  331.418   2.2293  1105.86   13.485  1085.94   24.684  1114.34   16.100  329.172   3.7494  333.665   2.4125 -4.492371 4.458542 
1 1 1   11   18   14 o  259.846   2.1198  673.875   10.740  686.452   17.301  665.990   13.700  261.772   3.3047  257.921   2.6558 3.850769 4.239617 
1 1 1   11   18   15 o  191.174   1.7614  370.618   5.7162  356.875   11.661  374.966   6.5582  188.756   3.0889  193.592   1.6938 -4.836609 3.522855 
1 1 1   11   18   16 o  179.385   1.7411  320.310   5.4943  326.052   10.776  318.293   6.3868  180.416   2.9865  178.353   1.7905 2.062347 3.482132 
1 1 1   11   18   17 o  103.195   1.6759  104.158   2.9501  111.330   6.1320  101.998   3.3651  105.423   2.9083  100.966   1.6665 4.457481 3.351864 
1 1 1   11   18   18 o   92.308   1.9694   85.977   3.2307   83.952   6.1710   86.742   3.7919   91.521   3.3714   93.096   2.0366 -1.575745 3.938762 
1 1 1   11   18   19 o   80.122   2.5513   62.605   3.1749   67.192   7.5054   61.605   3.5039   81.796   4.5879   78.449   2.2332 3.346649 5.102581 
1 1 1   11   18   20 o   74.199   2.1343   53.706   2.5020   57.571   5.7834   52.816   2.7752   75.753   3.8173   72.645   1.9101 3.108223 4.268507 
1 1 1   11   18   21 o   20.978   4.6509   3.9100   2.0839   6.1351   3.6821   2.8614   2.5278   24.389   7.1131   17.568   5.9939 6.820929 9.301746 
1 1 1   11   18   22 o   26.155   4.4142   6.8355   2.3079   10.114   3.5919   4.5304   3.0119   31.152   5.9785   21.158   6.4960 9.994286 8.828388 
1 1 1   11   18   23 o   49.896   3.5055   26.620   3.1848   29.504   3.9144   20.971   5.4779   54.221   3.6096   45.570   6.0105 8.651520 7.011054 
1 1 1   11   18   24 o   98.915   1.7863   98.034   3.5337   97.260   4.9980   98.808   4.9969   98.524   2.5365   99.307   2.5159 -0.7827911 3.572567 
1 1 1   11   18   25 o   92.016   1.7795   84.927   3.2607   84.003   4.8277   85.702   4.4218   91.546   2.6368   92.486   2.3905 -0.9401398 3.559067 
1 1 1   11   18   26 o  151.362   1.5464  229.616   4.6732  227.030   6.7917  231.941   6.4401  150.545   2.2557  152.180   2.1160 -1.635132 3.092828 
1 1 1   11   18   27 o   46.732   3.0233   22.153   2.7999   20.182   4.1279   23.832   3.8104   44.768   4.6103   48.696   3.9124 -3.927734 6.046646 
1 1 1   11   18   28 o   55.648   2.9037   31.055   3.1694   31.903   5.0270   30.495   4.0832   56.239   4.4694   55.058   3.7081 1.180943 5.807371 
1 1 1   11   18   29 o   59.141   2.6640   35.295   3.1272   34.323   4.6849   36.076   4.1998   58.380   4.0124   59.901   3.5056 -1.521500 5.328070 
1 1 1   11   18   30 o   37.397   4.6219   13.942   3.2662   22.379   5.1412   8.2322   4.2293   46.963   5.4737   27.830   7.4490 19.13314 9.243878 
1 1 1   11   18   31 o   88.152   2.2498   77.606   3.9531   71.592   5.3352   84.926   5.8865   84.393   3.1609   91.910   3.2023 -7.517494 4.499567 
1 1 1   11   18   32 o   79.466   3.2072   66.146   4.3678   59.510   8.6071   68.448   5.0690   76.428   5.6309   82.503   3.0720 -6.074684 6.414355 
1 1 1   11   18   33 o   87.212   2.0376   77.025   3.5053   73.273   5.3474   79.852   4.6416   85.289   3.1349   89.136   2.6037 -3.847267 4.075112 
1 1 1   11   18   34 o   47.482   3.4871   23.574   3.2198   20.056   4.9278   26.195   4.2533   44.177   5.5773   50.787   4.1874 -6.609425 6.974244 
1 1 1   11   18   35 o   48.450   3.7752   23.815   3.6139   22.109   4.6960   26.292   5.6594   46.422   5.0579   50.478   5.6058 -4.055309 7.550349 
1 1 1   11   18   36 o   63.878   2.4794   41.279   3.1430   42.239   4.7729   40.544   4.1763   64.481   3.7011   63.275   3.3002 1.205921 4.958734 
1 1 1   11   18   37 o   48.026   3.4284   24.124   3.2118   22.213   5.0099   25.457   4.1850   46.201   5.4219   49.852   4.1974 -3.650928 6.856721 
1 1 1   11   18   38 o   17.384   5.1587   1.1084   3.0166   1.2423   4.5121   1.0003   4.0564   17.869   7.4911   16.899   7.0945 0.9694977 10.31745 
1 1 1   11   18   39 o   29.001   5.1716   9.4859   2.9965   9.3758   4.4044   9.5808   4.0887   28.767   7.5572   29.234   7.0619 -0.4679050 10.34321 
1 1 1   11   18   40 o   54.167   3.4826   30.624   3.7593   28.381   5.0626   33.383   5.6129   52.000   4.8678   56.334   4.9818 -4.333660 6.965246 
1 1 1   11   18   41 o   31.126   6.5669   11.776   4.8158   5.6614   6.7972   17.940   6.8239   23.989   9.5198   38.263   9.0482 -14.27350 13.13379 
1 1 1   11   18   42 o   32.228   7.2733   14.787   5.6532   7.9397   10.538   17.554   6.6988   27.039   11.397   37.417   9.0396 -10.37727 14.54665 
1 1 1   11   18   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   19    0 o  114.257   2.0691  131.486   4.6983  140.298   6.4873  121.765   6.8135  118.327   2.7445  110.187   3.0972 0.000000 0.000000 
1 1 1   11   19    1 o  171.782   1.3810  295.217   4.7434  295.191   6.6351  295.245   6.7838  171.775   1.9313  171.789   1.9745 -0.1412964E-01 2.761977 
1 1 1   11   19    2 o   91.460   1.8221   82.459   3.2128   79.214   4.0024   88.338   5.3873   88.976   2.2492   93.944   2.8673 -4.967827 3.644178 
1 1 1   11   19    3 o  147.803   1.4413  219.195   4.2269  213.245   6.3448  223.942   5.6677  145.989   2.1730  149.616   1.8941 -3.626694 2.882652 
1 1 1   11   19    4 o  212.356   1.5831  451.703   6.7079  443.590   9.7787  458.913   9.2188  210.549   2.3222  214.164   2.1523 -3.615204 3.166209 
1 1 1   11   19    5 f  292.262   1.7548  858.623   10.070  834.186   15.705  875.682   13.122  288.693   2.7201  295.831   2.2179 -7.137878 3.509641 
1 1 1   11   19    6 o  160.855   1.3341  256.635   4.0442  265.462   7.0704  252.343   4.9304  162.881   2.1704  158.829   1.5521 4.052582 2.668273 
1 1 1   11   19    7 o   72.303   2.1543   53.175   2.4773   50.973   5.5224   53.729   2.7718   71.324   3.8714   73.283   1.8912 -1.959206 4.308593 
1 1 1   11   19    8 o   65.656   2.4305   42.369   2.7122   44.725   5.6501   41.664   3.0917   66.792   4.2296   64.521   2.3959 2.270821 4.861085 
1 1 1   11   19    9 o  133.269   1.8830  178.471   4.8665  174.990   7.8780  180.620   6.1885  132.196   2.9797  134.342   2.3033 -2.145355 3.766093 
1 1 1   11   19   10 f  143.152   1.6315  208.329   3.8908  199.246   8.1389  211.019   4.4298  141.064   2.8848  145.239   1.5250 -4.174789 3.263100 
1 1 1   11   19   11 o  169.335   1.7522  287.354   5.2648  286.298   10.134  287.745   6.1616  169.084   2.9967  169.587   1.8167 -0.5022430 3.504364 
1 1 1   11   19   12 o  102.638   2.9072  100.202   3.1704  112.208   11.781   99.265   3.2919  105.667   5.5746   99.610   1.6524 6.056816 5.814356 
1 1 1   11   19   13 o   33.759   4.5932   12.772   2.0674   10.179   5.5945   13.182   2.2248   31.240   8.6595   36.279   3.0663 -5.038660 9.186374 
1 1 1   11   19   14 o  111.322   1.8046  124.618   3.2657  123.133   7.1245  125.013   3.6744  110.863   3.2132  111.782   1.6436 -0.9191437 3.609152 
1 1 1   11   19   15 o  126.245   1.7706  165.299   3.5575  150.162   7.8123  169.259   3.9958  122.419   3.1908  130.070   1.5360 -7.650459 3.541273 
1 1 1   11   19   16 o  106.368   1.8639  112.311   2.9967  114.814   7.2507  111.795   3.2909  107.028   3.3873  105.707   1.5566 1.320389 3.727861 
1 1 1   11   19   17 o  137.386   2.1530  191.533   3.9102  185.868   10.979  192.356   4.1847  136.111   4.0329  138.661   1.5090 -2.549744 4.305986 
1 1 1   11   19   18 o  161.489   2.1629  262.693   4.8539  259.332   12.904  263.247   5.2386  160.773   4.0131  162.206   1.6148 -1.432465 4.325800 
1 1 1   11   19   19 o  158.845   1.7393  252.171   4.5676  253.526   9.7790  251.793   5.1657  159.057   3.0741  158.633   1.6282 0.4245453 3.478626 
1 1 1   11   19   20 o  216.582   1.8290  472.376   6.8540  464.788   13.670  474.925   7.9218  215.324   3.1742  217.840   1.8183 -2.515350 3.658067 
1 1 1   11   19   21 o   37.601   5.2773   18.254   2.5068   9.7105   7.1906   19.437   2.6746   31.167   10.108   44.035   3.0369 -12.86720 10.55463 
1 1 1   11   19   22 o  241.746   1.8134  588.244   8.6402  602.887   11.374  568.268   13.285  245.359   2.3179  238.133   2.7894 7.226135 3.626783 
1 1 1   11   19   23 f   46.999   2.7943   22.706   2.5526   19.588   3.9423   24.957   3.3495   44.126   4.4671   49.873   3.3580 -5.746983 5.588504 
1 1 1   11   19   24 f   52.537   2.5969   28.190   2.6821   24.117   3.9791   31.581   3.6307   48.975   4.0624   56.100   3.2360 -7.124184 5.193710 
1 1 1   11   19   25 o  131.319   1.8496  171.089   4.6704  166.625   5.8144  179.206   7.8409  128.969   2.2542  133.668   2.9330 -4.698975 3.699136 
1 1 1   11   19   26 o   79.120   2.0394   62.796   3.2256   61.040   4.5854   64.515   4.5383   78.021   2.9386   80.219   2.8287 -2.198021 4.078823 
1 1 1   11   19   27 o   58.810   2.4899   34.846   2.9105   33.993   4.3350   35.545   3.9274   58.135   3.7283   59.485   3.3011 -1.349697 4.979751 
1 1 1   11   19   28 o  102.012   1.8206  104.187   3.7103  107.995   5.4039  100.791   5.1033  103.769   2.6038  100.254   2.5452 3.514626 3.641129 
1 1 1   11   19   29 o  205.480   1.6053  423.459   6.5875  419.496   9.5569  427.047   9.0927  204.549   2.3361  206.412   2.2026 -1.862640 3.210699 
1 1 1   11   19   30 f   61.881   2.9101   38.120   3.3552   40.003   6.0111   37.268   4.0438   62.885   4.7794   60.878   3.3213 2.007038 5.820116 
1 1 1   11   19   31 o  136.315   1.8441  185.599   4.9668  192.355   7.7023  180.790   6.4984  138.392   2.7828  134.238   2.4205 4.154190 3.688162 
1 1 1   11   19   32 o   48.902   3.2698   23.866   3.1583   29.890   4.7836   19.210   4.2052   54.317   4.4034   43.487   4.8350 10.82983 6.539662 
1 1 1   11   19   33 o   87.794   2.3463   76.653   3.8985   81.348   6.7914   74.345   4.7610   89.646   3.7879   85.942   2.7699 3.703316 4.692599 
1 1 1   11   19   34 o   18.924   5.0982   2.3615   2.9092  -1.5046   4.6773   4.8009   3.7154   16.039   7.1528   21.810   7.2668 -5.770742 10.19650 
1 1 1   11   19   35 o   77.333   2.1624   60.489   3.3001   59.900   5.0843   60.917   4.3382   76.943   3.3039   77.723   2.7908 -0.7802277 4.324869 
1 1 1   11   19   36 o   45.317   3.9713   22.117   3.4596   25.059   4.5363   18.027   5.3487   49.348   4.5961   41.285   6.4777 8.063606 7.942650 
1 1 1   11   19   37 o   46.686   3.1361   22.266   2.9146   23.989   4.3867   20.905   3.8999   48.258   4.5450   45.113   4.3224 3.145584 6.272177 
1 1 1   11   19   38 o   15.232   4.7750  -1.4260   2.8428   1.1166   4.6058  -2.9907   3.6132   17.915   7.5422   12.549   5.8583 5.366448 9.550084 
1 1 1   11   19   39 o   25.782   5.3201   7.4906   3.1502   3.6976   4.5665   10.935   4.3514   20.489   7.8832   31.076   7.1462 -10.58681 10.64017 
1 1 1   11   19   40 f   31.508   6.4043   11.734   4.1053   14.078   6.9422   10.474   5.0907   33.416   9.7737   29.600   8.2786 3.816250 12.80863 
1 1 1   11   19   41 o   28.543   7.2432   10.205   5.1964   9.1465   8.7550   10.781   6.4567   27.762   10.867   29.324   9.5796 -1.562460 14.48641 
1 1 1   11   19   42 o   22.538   10.139   1.7612   9.5836   1.7612   9.5836  ?   ?    22.538   10.139  ?   ?       ?      ? 
1 1 1   11   19   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   19   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   19   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20    0 o   69.730   2.7357   49.013   3.7823   47.647   5.1525   50.609   5.5697   68.686   3.7747   70.774   3.9609 0.000000 0.000000 
1 1 1   11   20    1 o   16.080   4.5140   1.2768   2.1950   0.3366   3.1960   2.1161   3.0198   15.051   6.3070   17.109   6.4596 -2.057461 9.028009 
1 1 1   11   20    2 o  109.159   1.4386  118.908   3.1363  125.501   4.5845  113.107   4.3001  111.996   2.0467  106.323   2.0222 5.672760 2.877199 
1 1 1   11   20    3 f  133.060   1.4706  177.918   3.8820  170.560   5.8044  183.873   5.2216  130.555   2.2230  135.566   1.9259 -5.010773 2.941184 
1 1 1   11   20    4 o   94.833   1.6907   90.158   3.1950   88.055   4.6923   91.975   4.3626   93.797   2.5013   95.869   2.2753 -2.072533 3.381358 
1 1 1   11   20    5 o   60.444   2.0764   36.233   2.4436   38.072   3.9796   35.119   3.0960   61.656   3.2273   59.232   2.6134 2.423954 4.152723 
1 1 1   11   20    6 o   90.139   1.5010   80.845   2.5124   82.542   4.5042   80.078   3.0271   90.811   2.4800   89.467   1.6917 1.344086 3.002020 
1 1 1   11   20    7 o  262.106   2.0387  687.210   10.228  690.127   17.182  685.610   12.728  262.488   3.2730  261.724   2.4316 0.7648926 4.077411 
1 1 1   11   20    8 o  212.688   1.7113  452.275   6.1821  453.714   12.733  451.831   7.0716  212.858   2.9910  212.518   1.6638 0.3404083 3.422583 
1 1 1   11   20    9 o  321.824   2.1174  1045.91   11.850  1019.41   23.398  1055.05   13.744  318.946   3.6680  324.701   2.1163 -5.755402 4.234767 
1 1 1   11   20   10 o   80.520   2.2498   65.186   3.1245   64.450   6.2683   65.429   3.6042   80.184   3.9087   80.857   2.2288 -0.6729965 4.499531 
1 1 1   11   20   11 o  203.074   1.7473  413.653   6.1092  411.134   12.306  414.476   7.0376  202.611   3.0369  203.537   1.7288 -0.9256439 3.494548 
1 1 1   11   20   12 o  218.798   2.5071  486.403   6.9877  471.195   20.467  488.410   7.4344  216.650   4.7236  220.945   1.6824 -4.295242 5.014233 
1 1 1   11   20   13 o  104.832   1.7908  107.515   2.8469  113.924   6.9202  106.209   3.1234  106.629   3.2450  103.036   1.5157 3.593697 3.581516 
1 1 1   11   20   14 o  173.652   1.7228  303.373   5.1795  298.976   10.325  304.852   5.9873  172.756   2.9883  174.549   1.7151 -1.793259 3.445522 
1 1 1   11   20   15 o   52.463   3.6822   28.600   3.7230   23.293   5.7529   32.425   4.8836   48.089   5.9815   56.838   4.2961 -8.748466 7.364439 
1 1 1   11   20   16 o  139.485   2.3974  192.271   5.7227  200.324   11.764  189.775   6.5500  141.290   4.1631  137.681   2.3787 3.609177 4.794782 
1 1 1   11   20   17 o  233.905   2.0241  546.843   9.0796  552.271   15.207  543.836   11.318  234.749   3.2391  233.060   2.4282 1.688690 4.048173 
1 1 1   11   20   18 o  195.396   1.9438  382.269   7.2795  383.079   12.186  381.819   9.0772  195.509   3.1164  195.283   2.3241 0.2266541 3.887593 
1 1 1   11   20   19 o  185.300   2.0479  344.233   7.4821  343.096   11.587  345.047   9.7987  185.005   3.1316  185.595   2.6398 -0.5898590 4.095799 
1 1 1   11   20   20 o  233.665   2.1544  547.587   9.9079  545.673   15.436  548.928   12.921  233.268   3.3086  234.062   2.7602 -0.7947845 4.308742 
1 1 1   11   20   21 o   88.718   2.8737   79.258   4.8505   78.412   8.2218   79.710   6.0073   88.292   4.6560   89.143   3.3695 -0.8513260 5.747354 
1 1 1   11   20   22 o  107.816   1.8281  116.031   3.2512  117.265   6.9907  115.691   3.6726  108.120   3.2328  107.513   1.7080 0.6074753 3.656263 
1 1 1   11   20   23 o   47.740   3.1870   20.473   2.6405   28.111   5.6214   18.311   2.9909   52.775   5.3259   42.706   3.5018 10.06904 6.373958 
1 1 1   11   20   24 o  129.130   1.4994  167.230   3.8565  164.409   5.6922  169.624   5.2432  128.112   2.2216  130.147   2.0143 -2.035522 2.998821 
1 1 1   11   20   25 f   34.110   3.8159   11.968   2.5049   11.582   3.8489   12.252   3.2993   33.342   5.9895   34.878   4.7297 -1.535824 7.631801 
1 1 1   11   20   26 o   18.674   4.8674   2.2558   2.6067  -0.7096   3.7941   4.9068   3.5874   15.167   6.6233   22.181   7.1343 -7.014736 9.734823 
1 1 1   11   20   27 o   71.280   3.0593   50.402   3.8859   49.444   4.5388   53.034   7.5207   70.157   3.2347   72.402   5.1937 -2.244896 6.118690 
1 1 1   11   20   28 o  112.380   1.6691  126.326   3.7187  128.804   5.6692  124.454   4.9266  113.327   2.5013  111.433   2.2106 1.894722 3.338105 
1 1 1   11   20   29 o  109.957   1.7212  121.247   3.7574  121.409   5.6681  121.119   5.0185  110.004   2.5763  109.911   2.2830 0.9251404E-01 3.442305 
1 1 1   11   20   30 o   68.534   2.4627   47.373   3.2784   46.866   5.2950   47.689   4.1749   68.182   3.8830   68.887   3.0303 -0.7049561 4.925449 
1 1 1   11   20   31 o   88.700   1.9883   79.104   3.5247   75.563   4.9816   82.654   4.9876   86.702   2.8728   90.699   2.7496 -3.996834 3.976598 
1 1 1   11   20   32 o   42.321   3.4698   18.104   2.9202   19.649   4.4267   16.912   3.8856   43.885   5.0435   40.758   4.7668 3.127644 6.939651 
1 1 1   11   20   33 o   20.858   5.3911   3.7648   2.8745   4.4587   4.6203   3.3266   3.6716   22.162   8.0521   19.554   7.1708 2.607498 10.78225 
1 1 1   11   20   34 o  112.627   2.0783  127.740   4.3147  128.651   7.8047  127.340   5.1779  112.721   3.4620  112.534   2.3006 0.1866989 4.156663 
1 1 1   11   20   35 o   58.914   2.6120   35.024   3.0646   39.731   4.5468   31.105   4.1486   62.529   3.6358   55.298   3.7511 7.231068 5.223954 
1 1 1   11   20   36 o   86.515   1.9948   75.441   3.4333   77.791   5.1592   73.574   4.5996   87.679   2.9421   85.350   2.6945 2.328613 3.989532 
1 1 1   11   20   37 o   14.366   4.7489  -4.5332   3.4915  -1.6246   4.7338  -8.0032   5.1705   15.755   7.1044   12.976   6.3037 2.778682 9.497838 
1 1 1   11   20   38 o   35.901   4.3907   13.885   3.0846   14.729   4.4088   13.075   4.3173   37.303   5.9094   34.499   6.4955 2.804268 8.781411 
1 1 1   11   20   39 o   32.571   5.7938   12.651   3.7002   11.776   6.0933   13.162   4.6572   31.115   9.1746   34.026   7.0781 -2.910835 11.58761 
1 1 1   11   20   40 o   25.116   6.9307   6.1537   3.9121   6.8333   10.901   6.0533   4.1913   27.094   11.514   23.138   7.7182 3.956369 13.86133 
1 1 1   11   20   41 o   23.135   10.552   0.3869   10.909   0.3869   10.909  ?   ?    23.135   10.552  ?   ?       ?      ? 
1 1 1   11   20   42 o   24.153   10.560   5.1072   9.6696   5.1072   9.6696  ?   ?    24.153   10.560  ?   ?       ?      ? 
1 1 1   11   20   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21    0 o  134.901   1.9487  181.974   5.2383  177.967   7.1145  186.717   7.7412  133.288   2.6712  136.515   2.8380 0.000000 0.000000 
1 1 1   11   21    1 o   78.808   1.7104   62.282   2.6905   59.161   3.8587   65.236   3.7535   76.879   2.5096   80.736   2.3245 -3.856270 3.420741 
1 1 1   11   21    2 o   87.940   1.6066   77.409   2.8244   74.394   3.9834   80.457   4.0052   86.217   2.3101   89.664   2.2334 -3.446930 3.213247 
1 1 1   11   21    3 o  171.849   1.3740  295.479   4.7220  296.547   6.7255  294.440   6.6314  172.155   1.9533  171.543   1.9329 0.6115265 2.747988 
1 1 1   11   21    4 o  227.097   1.6195  516.713   7.3401  506.589   10.674  525.796   10.110  224.977   2.3722  229.216   2.2054 -4.238876 3.238952 
1 1 1   11   21    5 f  227.799   1.6367  516.858   7.4027  539.314   11.263  499.780   9.8222  232.125   2.4260  223.473   2.1976 8.651443 3.273416 
1 1 1   11   21    6 o  199.021   1.4626  397.333   5.7175  391.115   8.9393  401.638   7.4378  197.687   2.2610  200.355   1.8562 -2.667984 2.925293 
1 1 1   11   21    7 o   84.854   2.0351   72.506   3.0185   71.254   5.9266   72.944   3.5074   84.330   3.5139   85.379   2.0540 -1.049034 4.070245 
1 1 1   11   21    8 o  133.197   1.6966  179.856   3.7733  173.445   7.8845  181.761   4.2973  131.604   2.9955  134.791   1.5941 -3.187576 3.393281 
1 1 1   11   21    9 o   73.984   2.4202   59.080   3.0462   46.644   5.8553   63.694   3.5669   68.193   4.2931   79.776   2.2356 -11.58274 4.840345 
1 1 1   11   21   10 o  170.826   1.6379  295.564   4.6419  285.865   9.7945  298.374   5.2715  168.952   2.8986  172.700   1.5262 -3.748108 3.275859 
1 1 1   11   21   11 o  127.673   1.7002  165.676   3.5944  158.733   7.5852  167.687   4.0817  125.883   3.0128  129.464   1.5764 -3.581039 3.400306 
1 1 1   11   21   12 o  118.621   1.7852  139.311   3.1178  143.227   7.8070  138.568   3.4008  119.552   3.2651  117.691   1.4448 1.861176 3.570480 
1 1 1   11   21   13 o  121.756   2.1247  149.568   5.1080  141.257   7.7489  155.954   6.7927  118.724   3.2634  124.788   2.7217 -6.063904 4.249385 
1 1 1   11   21   14 o  198.329   2.4671  398.775   9.1922  381.076   15.845  407.754   11.285  194.888   4.0651  201.770   2.7966 -6.882706 4.934192 
1 1 1   11   21   15 o  200.971   2.3410  412.296   8.1996  389.408   16.002  420.446   9.5485  197.006   4.0613  204.935   2.3296 -7.929337 4.682015 
1 1 1   11   21   16 o  125.649   2.0552  159.815   4.9333  152.442   8.2108  163.980   6.1714  123.322   3.3290  127.976   2.4112 -4.653366 4.110483 
1 1 1   11   21   17 o   72.711   2.7608   52.336   3.8791   55.802   6.4604   50.382   4.8510   74.538   4.3336   70.884   3.4218 3.654724 5.521643 
1 1 1   11   21   18 o   95.516   2.4723   90.895   4.6550   95.058   7.2938   88.034   6.0466   97.328   3.7470   93.705   3.2264 3.622704 4.944685 
1 1 1   11   21   19 o  157.224   2.0759  248.688   6.4692  240.193   9.7323  255.413   8.6591  154.784   3.1439  159.665   2.7117 -4.880905 4.151731 
1 1 1   11   21   20 o  140.306   2.0230  197.678   5.4447  195.943   9.0716  198.655   6.8072  139.779   3.2450  140.833   2.4168 -1.053680 4.046052 
1 1 1   11   21   21 o  200.409   2.2451  399.727   8.6816  414.594   14.425  391.283   10.871  203.232   3.5488  197.585   2.7509 5.647644 4.490207 
1 1 1   11   21   22 o   41.278   4.7838   17.567   3.8168   21.029   5.5153   14.386   5.2875   45.585   6.0495   36.970   7.4124 8.614574 9.567649 
1 1 1   11   21   23 o  176.894   2.2499  312.779   7.7283  308.910   9.7895  319.179   12.591  175.520   2.7887  178.268   3.5314 -2.747833 4.499738 
1 1 1   11   21   24 o   44.659   3.6687   19.495   3.1065   18.271   3.7765   22.055   5.4631   42.611   4.4314   46.708   5.8482 -4.096603 7.337433 
1 1 1   11   21   25 f  102.293   2.0511  107.371   3.7524   99.541   6.9962  110.533   4.4460   99.539   3.5143  105.046   2.1162 -5.507286 4.102293 
1 1 1   11   21   26 o   80.812   1.9434   65.692   3.1317   60.459   4.4591   70.785   4.3992   77.615   2.8726   84.008   2.6183 -6.392426 3.886822 
1 1 1   11   21   27 o   90.260   1.7731   81.649   3.1908   82.340   4.7100   81.064   4.3380   90.602   2.5993   89.917   2.4122 0.6855850 3.546114 
1 1 1   11   21   28 o   78.291   2.0076   56.527   2.9325   75.848   5.4706   48.737   3.4737   86.878   3.1485   69.705   2.4918 17.17302 4.015168 
1 1 1   11   21   29 o  100.176   2.0916   98.640   4.0045  108.096   6.8807   93.796   4.9243  103.669   3.3186   96.683   2.5466 6.985405 4.183111 
1 1 1   11   21   30 o   54.804   2.8112   30.292   3.0694   34.041   4.4234   26.810   4.2627   58.093   3.8071   51.515   4.1374 6.578533 5.622468 
1 1 1   11   21   31 o   32.849   4.3811   11.840   2.7115   9.0025   4.2526   13.784   3.5198   28.882   7.3435   36.816   4.7802 -7.934120 8.762284 
1 1 1   11   21   32 o   17.838   4.9722   0.8905   2.7994   4.5435   4.2325  -1.9503   3.7324   21.897   7.7313   13.779   6.2545 8.117425 9.944465 
1 1 1   11   21   33 o   40.865   3.9000   16.975   3.0789   18.093   5.1226   16.342   3.8524   41.763   6.1329   39.968   4.8195 1.795494 7.799983 
1 1 1   11   21   34 o   65.026   2.3747   42.619   3.0629   44.316   4.6770   41.344   4.0529   66.110   3.5373   63.942   3.1692 2.167992 4.749323 
1 1 1   11   21   35 o   44.546   3.2467   20.622   2.8577   18.809   4.2611   22.104   3.8524   42.632   4.9975   46.460   4.1459 -3.827900 6.493370 
1 1 1   11   21   36 o   80.101   2.0876   64.731   3.3165   67.233   5.0653   62.853   4.3878   81.391   3.1117   78.811   2.7838 2.579964 4.175152 
1 1 1   11   21   37 o   28.086   6.2368   8.3892   3.5546   10.395   6.9939   7.6907   4.1274   29.977   9.9701   26.195   7.4959 3.782362 12.47366 
1 1 1   11   21   38 o   28.583   6.8246   9.2570   4.8479   5.2155   6.7709   13.508   6.9445   23.968   9.5045   33.198   9.7963 -9.229469 13.64928 
1 1 1   11   21   39 o   26.108   7.5718   6.0280   6.7358  -0.8950   10.576   10.753   8.7370   22.788   10.393   29.428   11.015 -6.640224 15.14370 
1 1 1   11   21   40 o   20.912   6.7689  -3.4570   6.8022 -12.9686   10.365   3.7391   9.0153   17.970   8.7718   23.855   10.311 -5.885750 13.53770 
1 1 1   11   21   41 o   23.313   10.410   2.8316   9.9341   2.8316   9.9341  ?   ?    23.313   10.410  ?   ?       ?      ? 
1 1 1   11   21   42 o   22.350   10.143   2.0205   9.8065   2.0205   9.8065  ?   ?    22.350   10.143  ?   ?       ?      ? 
1 1 1   11   21   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   22    0 o  148.638   1.9858  221.338   5.8964  222.522   8.2377  220.094   8.4437  149.050   2.7655  148.226   2.8506 0.000000 0.000000 
1 1 1   11   22    1 o  178.196   1.3951  317.720   4.9718  321.704   7.0532  313.786   7.0095  179.306   1.9668  177.085   1.9791 2.220901 2.790213 
1 1 1   11   22    2 o  293.243   1.8807  860.957   10.874  860.396   16.854  861.357   14.232  293.133   2.8748  293.352   2.4257 -0.2189331 3.761465 
1 1 1   11   22    3 f  265.265   1.6215  703.822   8.5997  720.845   12.357  687.834   11.976  268.372   2.3022  262.157   2.2840 6.215302 3.242995 
1 1 1   11   22    4 o  244.255   1.7931  597.404   8.7501  601.422   12.121  593.031   12.645  245.119   2.4725  243.391   2.5976 1.728271 3.586180 
1 1 1   11   22    5 o  150.378   1.4826  226.025   4.4155  228.238   6.7469  224.367   5.8399  151.014   2.2338  149.743   1.9500 1.271866 2.965214 
1 1 1   11   22    6 o  152.446   1.4247  232.989   4.3270  227.159   6.3607  238.011   5.9036  150.662   2.1109  154.229   1.9139 -3.566940 2.849373 
1 1 1   11   22    7 o  101.184   1.8178  102.458   3.0329  102.570   6.5104  102.427   3.4275  101.187   3.2170  101.181   1.6937 0.5622864E-02 3.635662 
1 1 1   11   22    8 o  129.672   1.7846  166.495   4.0207  172.079   8.0671  164.650   4.6378  131.067   3.0775  128.278   1.8077 2.788452 3.569111 
1 1 1   11   22    9 o  132.267   1.7081  177.030   3.7847  171.680   7.8826  178.633   4.3146  130.914   3.0106  133.620   1.6145 -2.706482 3.416189 
1 1 1   11   22   10 o  146.744   1.7058  215.871   4.0548  215.099   8.9074  216.073   4.5540  146.529   3.0395  146.959   1.5494 -0.4304199 3.411604 
1 1 1   11   22   11 o  208.589   2.5439  431.003   6.6463  442.982   20.140  429.539   7.0407  209.986   4.7957  207.193   1.6991 2.792709 5.087765 
1 1 1   11   22   12 o  144.454   2.2504  203.980   5.6712  219.587   11.417  198.867   6.5344  147.963   3.8580  140.944   2.3181 7.018768 4.500824 
1 1 1   11   22   13 o  131.800   2.3128  173.726   5.4025  174.869   10.443  173.308   6.3128  132.030   3.9548  131.570   2.3990 0.4598694 4.625560 
1 1 1   11   22   14 o  245.790   2.0437  604.517   9.5786  607.351   16.225  603.001   11.867  246.169   3.2955  245.413   2.4178 0.7560730 4.087341 
1 1 1   11   22   15 o  165.102   1.9082  270.754   6.0452  281.000   10.178  265.170   7.5140  167.459   3.0391  162.744   2.3085 4.714691 3.816467 
1 1 1   11   22   16 o  200.596   1.9390  402.857   7.4356  403.981   12.521  402.245   9.2417  200.759   3.1184  200.433   2.3054 0.3260498 3.878069 
1 1 1   11   22   17 o   44.368   4.7797   20.848   3.9780   17.148   6.1520   23.507   5.2148   40.430   7.8896   48.306   5.3977 -7.875610 9.559330 
1 1 1   11   22   18 o  100.789   2.4280  101.933   4.8420  101.656   7.4035  102.140   6.4007  100.647   3.6780  100.932   3.1708 -0.2851181 4.856076 
1 1 1   11   22   19 o  126.853   2.0721  157.089   5.0412  175.886   8.6298  147.352   6.2112  132.427   3.2583  121.279   2.5607 11.14881 4.144126 
1 1 1   11   22   20 o   84.025   2.6144   70.730   4.2547   71.560   6.9628   70.235   5.3748   84.375   4.1261   83.676   3.2117 0.6994171 5.228761 
1 1 1   11   22   21 o  167.862   2.0164  286.756   6.5200  266.034   10.563  299.513   8.2873  162.823   3.2436  172.900   2.3966 -10.07739 4.032886 
1 1 1   11   22   22 o   71.281   3.0374   51.267   4.3187   47.830   6.1774   54.552   6.0401   68.918   4.4817   73.644   4.1009 -4.725182 6.074758 
1 1 1   11   22   23 o   87.130   2.5908   76.135   4.5103   78.592   6.5556   73.927   6.2151   88.458   3.7055   85.801   3.6218 2.657204 5.181509 
1 1 1   11   22   24 o  123.772   2.1684  153.668   5.3666  157.071   7.6835  150.427   7.4989  125.109   3.0707  122.436   3.0624 2.673477 4.336782 
1 1 1   11   22   25 o   60.427   3.9105   37.162   4.6884   38.430   6.3130   35.602   7.0010   61.639   5.1210   59.216   5.9114 2.422832 7.821074 
1 1 1   11   22   26 o   84.266   2.3279   70.883   3.7213   69.892   4.5719   72.828   6.4059   83.462   2.7389   85.070   3.7651 -1.608360 4.655880 
1 1 1   11   22   27 o   36.458   4.3253   11.149   2.7035   18.663   6.0242   9.2537   3.0252   42.682   7.0571   30.235   5.0029 12.44720 8.650561 
1 1 1   11   22   28 o   78.017   2.0650   60.447   3.1682   64.805   5.0280   57.576   4.0800   80.298   3.1308   75.737   2.6936 4.560982 4.130061 
1 1 1   11   22   29 o   35.046   4.2198   13.508   2.7460   9.0585   4.1415   16.998   3.6682   29.101   7.1560   40.992   4.4744 -11.89027 8.439676 
1 1 1   11   22   30 o   64.654   3.3618   43.047   3.8531   43.762   4.5294   41.174   7.3300   65.880   3.4376   63.427   5.7783 2.453312 6.723554 
1 1 1   11   22   31 o   43.402   3.5365   19.238   3.0681   18.377   4.2967   20.133   4.3825   42.400   5.0669   44.404   4.9348 -2.004421 7.072922 
1 1 1   11   22   32 f   36.100   4.0016   13.471   2.7530   17.971   4.1209   9.8435   3.6997   41.916   4.9156   30.283   6.3156 11.63329 8.003162 
1 1 1   11   22   33 o   61.399   2.5408   38.103   3.0463   38.774   4.8827   37.676   3.8979   61.751   3.9536   61.046   3.1926 0.7047653 5.081668 
1 1 1   11   22   34 o   44.016   3.2487   20.309   2.7963   17.454   4.2210   22.542   3.7330   41.052   5.1411   46.980   3.9730 -5.928417 6.497331 
1 1 1   11   22   35 o   58.966   2.6245   35.888   3.0543   31.217   4.4863   39.923   4.1700   55.234   4.0611   62.698   3.3254 -7.463726 5.248946 
1 1 1   11   22   36 o   22.082   5.8226   4.6491   3.4279   3.0243   5.8325   5.5065   4.2369   21.339   8.6829   22.825   7.7601 -1.486109 11.64527 
1 1 1   11   22   37 o   29.153   5.7296   10.264   3.4863   7.2183   6.0640   11.767   4.2608   25.808   9.2398   32.497   6.7778 -6.688866 11.45915 
1 1 1   11   22   38 o   36.368   7.5587   16.552   6.5697   27.139   9.5439   7.0190   9.0570   46.167   10.561   26.569   10.817 19.59781 15.11746 
1 1 1   11   22   39 o   34.069   8.0793   15.231   6.7327   9.7318   9.1554   21.707   9.9352   28.491   11.121   39.647   11.723 -11.15647 16.15854 
1 1 1   11   22   40 o   43.187   12.059   27.140   10.810   27.140   10.810  ?   ?    43.187   12.059  ?   ?       ?      ? 
1 1 1   11   22   41 o   21.595   9.8359   0.8068   9.4058   0.8068   9.4058  ?   ?    21.595   9.8359  ?   ?       ?      ? 
1 1 1   11   22   42 o   31.136   11.680   15.232   9.8359   15.232   9.8359  ?   ?    31.136   11.680  ?   ?       ?      ? 
1 1 1   11   22   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   22   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   23    0 o   86.073   2.5855   71.656   4.2805   64.253   5.2927   85.653   7.2777   79.914   3.3240   92.233   3.9610 0.000000 0.000000 
1 1 1   11   23    1 o   53.146   2.4714   28.340   2.6098   28.625   3.5067   27.986   3.9075   53.453   3.2802   52.840   3.6976 0.6130333 4.942815 
1 1 1   11   23    2 o  175.174   1.5438  307.102   5.4085  304.572   7.6234  309.666   7.6745  174.447   2.1850  175.900   2.1815 -1.453125 3.087593 
1 1 1   11   23    3 o  156.913   1.7628  248.244   5.3769  238.804   8.6052  254.290   6.8869  154.427   2.7862  159.399   2.1603 -4.972290 3.525557 
1 1 1   11   23    4 o  154.436   1.5641  238.424   4.8209  234.471   6.5816  242.999   7.0812  153.060   2.1500  155.811   2.2724 -2.750931 3.128289 
1 1 1   11   23    5 o  211.735   1.5529  449.054   6.5328  445.780   9.7994  451.674   8.7646  211.029   2.3218  212.442   2.0628 -1.412949 3.105804 
1 1 1   11   23    6 o   47.739   3.4827   24.985   2.7476   19.144   5.4530   26.972   3.1809   43.590   6.2548   51.888   3.0651 -8.297363 6.965494 
1 1 1   11   23    7 o  112.406   1.4307  125.908   3.0508  128.170   5.2419  124.749   3.7516  113.152   2.3163  111.660   1.6799 1.492523 2.861381 
1 1 1   11   23    8 o  132.263   1.8175  179.433   4.3350  165.177   7.9604  185.443   5.1687  128.398   3.0999  136.128   1.8985 -7.730774 3.635042 
1 1 1   11   23    9 f   55.852   2.7425   30.641   2.2345   32.246   5.6889   30.348   2.4297   56.642   5.0218   55.062   2.2064 1.580406 5.485101 
1 1 1   11   23   10 f  161.563   2.0810  261.403   4.4972  261.586   12.552  261.376   4.8170  161.491   3.8862  161.635   1.4901 -0.1444244 4.162081 
1 1 1   11   23   11 o  170.105   2.2782   0.0000   0.0000  ?   ?   289.659   7.7507  ?   ?   170.105   2.2782      ?      ? 
1 1 1   11   23   12 o   50.594   3.5574   24.959   3.4913   28.850   5.8386   22.793   4.3558   53.548   5.4517   47.640   4.5716 5.908817 7.114845 
1 1 1   11   23   13 o  125.947   2.1751  158.128   5.4453  166.089   8.2472  151.975   7.2503  128.732   3.2032  123.162   2.9434 5.569809 4.350222 
1 1 1   11   23   14 o  153.991   1.9572  240.699   5.7862  225.949   9.4814  249.452   7.3039  150.141   3.1575  157.842   2.3137 -7.700806 3.914456 
1 1 1   11   23   15 f   45.472   3.9462   21.102   3.4265   19.911   5.6871   21.781   4.2933   44.397   6.4049   46.547   4.6117 -2.150604 7.892415 
1 1 1   11   23   16 o   33.170   5.6847   11.464   3.6943   12.700   5.7681   10.604   4.8105   34.641   8.4002   31.699   7.6616 2.942854 11.36940 
1 1 1   11   23   17 o   68.142   3.1198   46.434   4.2230   48.652   6.4131   44.737   5.6114   69.555   4.6101   66.729   4.2046 2.825912 6.239501 
1 1 1   11   23   18 o   83.177   2.6267   68.004   4.1774   74.339   7.1678   64.745   5.1407   86.007   4.1670   80.347   3.1991 5.659798 5.253338 
1 1 1   11   23   19 o   98.947   2.3649   97.613   4.5037  100.550   7.5153   95.967   5.6258  100.056   3.7555   97.838   2.8751 2.218346 4.729721 
1 1 1   11   23   20 o   48.137   5.8324   25.598   4.2581   21.747   9.4909   26.569   4.7645   44.913   10.703   51.360   4.6383 -6.447403 11.66475 
1 1 1   11   23   21 o   77.208   2.8835   58.661   4.3035   64.903   7.2119   55.209   5.3630   80.281   4.4917   74.134   3.6171 6.147217 5.767005 
1 1 1   11   23   22 o  117.869   2.4635  138.418   5.7605  147.431   8.8261  131.729   7.6032  121.165   3.6422  114.573   3.3181 6.592789 4.926970 
1 1 1   11   23   23 o   82.004   2.7393   67.582   4.4911   65.433   6.2632   69.858   6.4435   80.662   3.8824   83.347   3.8655 -2.684944 5.478562 
1 1 1   11   23   24 o   74.276   3.2805   55.849   4.8329   57.022   6.4729   54.371   7.2649   75.208   4.3033   73.344   4.9527 1.864662 6.561059 
1 1 1   11   23   25 o   71.682   3.0683   51.867   4.3943   49.930   6.2741   53.733   6.1564   70.350   4.4592   73.014   4.2159 -2.663536 6.136652 
1 1 1   11   23   26 o   49.848   5.6597   26.505   5.3816   30.374   7.3095   21.925   7.9525   54.516   6.7040   45.179   9.1205 9.336975 11.31935 
1 1 1   11   23   27 o   59.267   4.4715   39.071   4.7855   26.624   7.8868   46.323   6.0203   50.817   7.7600   67.717   4.4452 -16.90014 8.943037 
1 1 1   11   23   28 o   29.296   5.4634   8.1563   4.1986  -2.7811   6.1978   17.433   5.7079   18.027   8.1291   40.565   7.3015 -22.53823 10.92678 
1 1 1   11   23   29 o   68.134   3.5121   47.897   4.6929   51.715   6.2244   42.869   7.1435   71.456   4.3554   64.812   5.5110 6.643715 7.024275 
1 1 1   11   23   30 o   25.322   5.0211   6.8002   2.6262   7.6005   4.0134   6.2009   3.4730   26.546   7.3248   24.098   6.8698 2.447996 10.04221 
1 1 1   11   23   31 o   77.027   2.0204   59.103   3.0882   65.085   4.7417   54.697   4.0696   80.355   2.9505   73.700   2.7610 6.655075 4.040800 
1 1 1   11   23   32 o   75.366   2.6757   58.467   3.9420   62.158   5.1647   53.316   6.1015   78.391   3.2941   72.340   4.2172 6.051437 5.351305 
1 1 1   11   23   33 o   60.533   2.5068   37.469   3.0094   34.778   4.4514   39.735   4.0842   58.445   3.8082   62.620   3.2611 -4.175583 5.013667 
1 1 1   11   23   34 o   31.667   5.4461   10.553   3.1879   13.172   5.8990   9.4726   3.7888   33.954   8.6584   29.380   6.6084 4.573362 10.89213 
1 1 1   11   23   35 o   14.839   4.8780  -4.3338   3.3449  -0.6081   5.5835  -6.4194   4.1775   17.919   7.9193   11.759   5.6979 6.159451 9.756056 
1 1 1   11   23   36 o   71.773   5.1097   59.588   6.2968   47.405   11.710   64.544   7.4685   64.642   9.0574   78.904   4.7327 -14.26180 10.21935 
1 1 1   11   23   37 o   27.798   7.3268   8.9280   5.8032   1.3109   10.680   12.119   6.9128   24.270   10.816   31.326   9.8863 -7.056370 14.65368 
1 1 1   11   23   38 o   35.095   8.4740   16.856   7.1809   20.849   10.647   13.523   9.7264   38.318   12.287   31.872   11.673 6.446756 16.94791 
1 1 1   11   23   39 o   26.263   7.6805   4.7610   7.3322  -5.4419   10.538   14.335   10.208   20.530   9.6891   31.996   11.920 -11.46604 15.36092 
1 1 1   11   23   40 o   20.576   9.5531  -1.7819   9.4428  -1.7819   9.4428  ?   ?    20.576   9.5531  ?   ?       ?      ? 
1 1 1   11   23   41 o   20.632   9.5696  -1.0178   9.4455  -1.0178   9.4455  ?   ?    20.632   9.5696  ?   ?       ?      ? 
1 1 1   11   23   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   23   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   24    0 o   92.175   2.2857   84.935   4.1897   76.727   5.7162   94.463   6.1588   87.363   3.2816   96.988   3.1826 0.000000 0.000000 
1 1 1   11   24    1 o   55.414   2.4959   31.280   2.7131   27.680   4.1146   34.049   3.6088   52.532   3.9163   58.296   3.0952 -5.764351 4.991737 
1 1 1   11   24    2 o  165.483   1.3922  273.633   4.6040  263.227   6.3581  285.104   6.6756  162.181   1.9602  168.785   1.9776 -6.603775 2.784427 
1 1 1   11   24    3 o   99.959   1.5251  100.068   3.0471   96.780   4.3303  103.293   4.2886   98.329   2.2019  101.588   2.1108 -3.258781 3.050246 
1 1 1   11   24    4 o  132.230   1.3905  175.057   3.6756  170.013   5.2183  180.025   5.1782  130.336   2.0018  134.123   1.9304 -3.786835 2.780971 
1 1 1   11   24    5 o  167.015   1.4733  279.347   4.8952  277.577   7.2971  280.796   6.6009  166.526   2.1910  167.504   1.9704 -0.9784088 2.946673 
1 1 1   11   24    6 o  150.900   1.7447  228.068   4.8682  227.776   8.7471  228.199   5.8596  150.794   2.9004  151.005   1.9402 -0.2109375 3.489462 
1 1 1   11   24    7 o   52.647   2.3067   27.998   2.1615   27.289   4.1163   28.268   2.5398   52.158   3.9460   53.137   2.3899 -0.9795380 4.613316 
1 1 1   11   24    8 o  114.700   2.1271  125.786   3.2209  139.974   9.3677  123.884   3.4300  118.124   3.9652  111.276   1.5412 6.847412 4.254177 
1 1 1   11   24    9 o  158.551   2.0683  254.801   4.4873  247.744   12.104  255.925   4.8316  157.163   3.8509  159.940   1.5104 -2.776749 4.136502 
1 1 1   11   24   10 o   76.133   2.7014   57.885   3.8952   58.926   6.7139   57.357   4.7823   76.610   4.3819   75.656   3.1606 0.9543839 5.402809 
1 1 1   11   24   11 f  159.468   2.6488  247.232   6.5246  267.600   15.563  242.889   7.1867  163.177   4.7689  155.758   2.3070 7.419495 5.297598 
1 1 1   11   24   12 o  164.957   1.9266  275.094   6.1519  262.254   9.9262  283.101   7.8389  161.765   3.0681  168.150   2.3309 -6.384613 3.853120 
1 1 1   11   24   13 o  105.059   2.2923  110.860   4.8031  107.557   6.9970  113.804   6.6051  103.564   3.3781  106.553   3.0994 -2.988564 4.584530 
1 1 1   11   24   14 o  114.006   2.2832  130.419   5.1601  129.558   7.8212  131.082   6.8667  113.652   3.4408  114.360   3.0022 -0.7077789 4.566487 
1 1 1   11   24   15 o  135.104   2.1058  183.098   5.6179  182.037   8.6491  183.873   7.3887  134.740   3.2095  135.468   2.7271 -0.7284851 4.211689 
1 1 1   11   24   16 o  170.079   1.9654  290.655   6.4350  287.000   10.623  292.774   8.0877  169.182   3.1396  170.975   2.3652 -1.793121 3.930771 
1 1 1   11   24   17 o  186.870   1.9702  349.607   7.0648  351.435   11.803  348.586   8.8190  187.190   3.1528  186.550   2.3637 0.6401367 3.940440 
1 1 1   11   24   18 o  214.077   2.0300  461.948   8.2815  451.327   13.947  467.732   10.293  212.079   3.2881  216.075   2.3817 -3.996704 4.060055 
1 1 1   11   24   19 o   25.584   6.1860   5.8783   3.5829   7.4116   6.4699   5.2001   4.3029   27.904   9.5869   23.263   7.8203 4.640524 12.37191 
1 1 1   11   24   20 o  119.850   2.9446  148.518   5.5978  137.865   12.403  151.243   6.2730  116.855   5.3070  122.844   2.5532 -5.989365 5.889245 
1 1 1   11   24   21 o   60.913   3.6280   38.332   4.1396   34.677   7.0591   40.248   5.1107   58.549   6.0283   63.277   4.0383 -4.728348 7.255934 
1 1 1   11   24   22 o   21.057   6.4291  -0.8722   4.9593  -2.8552   6.6482   1.6157   7.4465   18.846   8.4627   23.268   9.6808 -4.422092 12.85821 
1 1 1   11   24   23 o   88.796   2.6823   77.919   4.5845   84.510   7.7331   74.347   5.6928   91.574   4.2224   86.019   3.3090 5.554337 5.364508 
1 1 1   11   24   24 o   99.065   2.6117   98.791   5.1172   98.387   7.8317   99.091   6.7598   98.843   3.9617   99.287   3.4042 -0.4438553 5.223330 
1 1 1   11   24   25 o   80.664   2.7219   64.834   4.3503   53.563   5.8563   78.711   6.4981   72.899   4.0167   88.428   3.6743 -15.52840 5.443738 
1 1 1   11   24   26 o   64.250   3.7700   42.470   4.6910   39.349   7.4871   44.486   6.0189   62.152   6.0232   66.348   4.5358 -4.196102 7.540042 
1 1 1   11   24   27 o   91.883   2.6360   85.419   4.8235   80.130   7.0066   90.184   6.6502   89.128   3.9306   94.637   3.5135 -5.508324 5.272062 
1 1 1   11   24   28 o  127.040   2.7628  161.410   6.9601  175.074   10.709  151.417   9.1582  131.596   4.0688  122.485   3.7385 9.110176 5.525551 
1 1 1   11   24   29 o   51.058   4.5944   27.239   4.6392   29.715   6.3207   24.348   6.8306   53.754   5.8793   48.363   7.0618 5.391064 9.188894 
1 1 1   11   24   30 o   76.530   3.4013   60.162   5.0690   61.508   6.5148   58.097   8.0696   77.812   4.1862   75.248   5.3620 2.564331 6.802611 
1 1 1   11   24   31 o  101.658   2.1014  101.612   4.0718   95.904   4.9854  113.050   7.0571   97.600   2.5540  105.715   3.3378 -8.114418 4.202830 
1 1 1   11   24   32 o   40.237   3.3894   16.507   2.6907   17.356   4.2039   15.917   3.5021   41.033   5.1226   39.441   4.4396 1.591412 6.778717 
1 1 1   11   24   33 o   70.965   3.0591   51.605   4.3371   52.993   6.3112   50.363   5.9702   71.841   4.3925   70.090   4.2590 1.750549 6.118239 
1 1 1   11   24   34 o   48.708   3.8987   25.652   3.4513   22.774   6.1373   26.983   4.1738   46.137   6.6512   51.279   4.0697 -5.142136 7.797452 
1 1 1   11   24   35 o   21.413   6.1529   2.8077   4.2316   4.9663   5.7779   0.3103   6.2149   23.282   8.8927   19.544   8.5060 3.738630 12.30578 
1 1 1   11   24   36 o   34.405   7.8260   14.672   5.7711   15.938   10.851   14.173   6.8149   34.730   12.367   34.081   9.5937 0.6485481 15.65205 
1 1 1   11   24   37 o   54.265   6.6029   38.909   6.0460   26.725   10.777   44.505   7.3038   44.130   11.926   64.400   5.6706 -20.27045 13.20586 
1 1 1   11   24   38 o   55.121   7.0554   37.822   7.5631   38.701   11.345   37.119   10.147   54.661   10.761   55.581   9.1279 -0.9201698 14.11075 
1 1 1   11   24   39 o   26.897   7.8509   8.1077   6.9957   12.482   10.017   3.9423   9.7747   29.842   11.635   23.951   10.544 5.890547 15.70185 
1 1 1   11   24   40 o   41.748   11.791   26.494   10.277   26.494   10.277  ?   ?    41.748   11.791  ?   ?       ?      ? 
1 1 1   11   24   41 o   18.374   8.7919  -5.6434   9.1130  -5.6434   9.1130  ?   ?    18.374   8.7919  ?   ?       ?      ? 
1 1 1   11   24   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   24   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   25    0 o   36.987   5.2221   15.207   3.4297   14.598   4.7207   15.887   4.9914   36.106   7.3905   37.867   7.3799 0.000000 0.000000 
1 1 1   11   25    1 o  291.632   1.8916  851.473   10.880  853.184   16.856  850.252   14.244  291.849   2.8879  291.416   2.4439 0.4327393 3.783167 
1 1 1   11   25    2 o  212.443   1.4768  451.588   6.2737  444.421   8.7770  459.074   8.9710  210.721   2.0826  214.166   2.0944 -3.444611 2.953610 
1 1 1   11   25    3 o  173.726   1.5262  300.044   5.2048  291.832   6.7016  312.527   8.2623  170.765   1.9622  176.687   2.3381 -5.922607 3.052402 
1 1 1   11   25    4 o  168.458   1.4730  283.382   4.9254  289.182   7.4711  278.923   6.5505  169.971   2.1978  166.945   1.9619 3.025925 2.946027 
1 1 1   11   25    5 o   27.250   4.4600   7.9267   2.3528   6.8892   3.7355   8.6089   3.0292   25.713   7.0543   28.787   5.4592 -3.074505 8.919934 
1 1 1   11   25    6 o   56.335   3.2463   32.207   2.8950   31.324   6.5127   32.424   3.2318   55.774   5.8384   56.895   2.8401 -1.121410 6.492590 
1 1 1   11   25    7 o  123.670   1.9120  152.536   4.4425  151.322   5.4114  155.046   7.7802  122.951   2.2006  124.390   3.1273 -1.439400 3.824008 
1 1 1   11   25    8 o  151.059   1.6601  225.256   4.0243  233.859   9.0438  223.132   4.4937  152.779   2.9598  149.339   1.5045 3.439560 3.320204 
1 1 1   11   25    9 o  122.376   1.7220  145.443   3.1487  156.839   7.8306  143.245   3.4390  125.096   3.1298  119.657   1.4370 5.439255 3.443972 
1 1 1   11   25   10 o   55.077   3.3827   29.164   3.5708   35.158   6.1928   26.179   4.3705   59.101   5.2392   51.054   4.2803 8.046307 6.765372 
1 1 1   11   25   11 o   76.991   2.8457   60.434   4.3066   53.166   6.4700   66.215   5.7707   72.737   4.4475   81.246   3.5514 -8.508690 5.691481 
1 1 1   11   25   12 o  214.012   2.0624  458.916   8.7213  459.592   13.420  458.421   11.475  214.113   3.1339  213.911   2.6821 0.2012177 4.124897 
1 1 1   11   25   13 o  221.228   2.3823  488.999   10.446  477.513   13.800  504.407   15.984  218.236   3.1618  224.219   3.5644 -5.982483 4.764640 
1 1 1   11   25   14 o  104.768   2.1725  111.747   4.4099  102.680   7.0210  117.655   5.6672  101.166   3.4700  108.369   2.6148 -7.202423 4.344911 
1 1 1   11   25   15 o  184.228   1.9513  339.099   6.9080  343.910   11.528  336.404   8.6288  185.189   3.1126  183.266   2.3542 1.922684 3.902592 
1 1 1   11   25   16 o   45.724   4.1937   21.305   3.7080   20.443   6.0046   21.837   4.7143   44.903   6.6861   46.546   5.0641 -1.642647 8.387486 
1 1 1   11   25   17 o  169.894   1.9822  290.659   6.4641  284.831   10.722  293.986   8.1019  168.487   3.1819  171.302   2.3648 -2.814743 3.964478 
1 1 1   11   25   18 o   72.734   3.0437   53.861   4.1833   51.313   7.1176   55.205   5.1707   71.324   4.9897   74.143   3.4870 -2.819237 6.087331 
1 1 1   11   25   19 o  117.636   2.2885  139.255   5.1378  137.527   8.6483  140.198   6.3870  117.009   3.6956  118.263   2.7003 -1.253883 4.577003 
1 1 1   11   25   20 o  123.414   2.3805  154.585   5.7310  144.611   9.0091  161.365   7.4276  119.977   3.7545  126.851   2.9277 -6.874405 4.761059 
1 1 1   11   25   21 o   52.039   4.2466   27.774   4.3152   26.053   6.7630   28.955   5.6042   50.573   6.6863   53.505   5.2370 -2.932083 8.493139 
1 1 1   11   25   22 o  181.525   2.0580  330.300   7.1330  332.160   12.049  329.296   8.8504  181.820   3.3136  181.231   2.4417 0.5892334 4.116036 
1 1 1   11   25   23 o   84.556   2.7974   71.929   4.5442   72.282   7.5681   71.730   5.6826   84.635   4.4710   84.477   3.3634 0.1586380 5.594895 
1 1 1   11   25   24 o   44.535   6.0309   18.707   4.4771   25.464   9.7191   16.887   5.0442   48.358   10.349   40.712   6.1950 7.646412 12.06187 
1 1 1   11   25   25 o   80.004   3.0349   64.879   4.4937   63.904   8.0236   65.324   5.4243   79.419   5.0514   80.589   3.3654 -1.169281 6.069804 
1 1 1   11   25   26 o   24.844   5.9484   3.9178   4.0952   11.351   6.0807  -2.2521   5.5401   32.444   9.0394   17.244   7.7347 15.20030 11.89689 
1 1 1   11   25   27 o   79.325   2.8700   63.049   4.5320   69.748   6.8210   57.754   6.0640   83.055   4.1063   75.596   4.0108 7.458633 5.740031 
1 1 1   11   25   28 o   77.012   3.6293   60.974   5.5493   55.940   8.1203   65.385   7.6012   73.892   5.4946   80.132   4.7429 -6.239952 7.258545 
1 1 1   11   25   29 o   60.108   3.3922   36.963   4.0676   34.444   5.8053   39.391   5.7009   58.039   5.0012   62.177   4.5845 -4.137424 6.784473 
1 1 1   11   25   30 o   27.243   6.5489   7.4007   4.1449   6.2205   5.1885   9.4823   6.8909   24.825   8.5797   29.662   9.8964 -4.836554 13.09776 
1 1 1   11   25   31 o   72.816   3.3407   54.161   4.7694   55.395   7.5595   53.346   6.1474   73.331   5.1544   72.300   4.2513 1.030510 6.681392 
1 1 1   11   25   32 o   35.392   5.7086   14.202   3.9478   13.054   5.8089   15.188   5.3815   33.806   8.5750   36.978   7.5379 -3.172375 11.41714 
1 1 1   11   25   33 o   66.007   3.5346   45.488   4.6291   48.316   6.3034   42.178   6.8201   68.428   4.6059   63.586   5.3629 4.841679 7.069273 
1 1 1   11   25   34 o   62.083   3.7494   40.330   4.6420   41.579   6.3964   38.940   6.7471   63.219   5.0589   60.947   5.5352 2.271294 7.498748 
1 1 1   11   25   35 o   35.012   6.6369   14.329   4.8156   19.408   7.3000   10.415   6.4075   40.386   9.2346   29.638   9.5350 10.74764 13.27385 
1 1 1   11   25   36 o   65.111   5.1811   47.077   6.1525   48.087   11.211   46.642   7.3597   64.151   8.7382   66.071   5.5695 -1.920082 10.36221 
1 1 1   11   25   37 o   20.625   6.5684  -5.8320   6.0675 -15.1615   7.9417   7.2485   9.4037   14.597   7.2353   26.653   10.965 -12.05539 13.13688 
1 1 1   11   25   38 o   24.959   7.5176   5.6476   6.6091   3.8633   9.9925   7.0352   8.8118   24.235   10.665   25.684   10.598 -1.449160 15.03518 
1 1 1   11   25   39 o   26.054   10.924   8.1646   9.5981   8.1646   9.5981  ?   ?    26.054   10.924  ?   ?       ?      ? 
1 1 1   11   25   40 o   24.651   10.639   6.4507   9.5685   6.4507   9.5685  ?   ?    24.651   10.639  ?   ?       ?      ? 
1 1 1   11   25   41 o   26.782   11.024   10.057   9.5115   10.057   9.5115  ?   ?    26.782   11.024  ?   ?       ?      ? 
1 1 1   11   25   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26    0 o  121.534   2.2358  149.190   5.3860  136.790   7.8938  159.991   7.3673  116.739   3.3872  126.329   2.9194 0.000000 0.000000 
1 1 1   11   26    1 o   84.852   2.0713   72.149   3.4075   72.056   5.5455   72.206   4.3191   84.789   3.2702   84.915   2.5432 -0.1265182 4.142679 
1 1 1   11   26    2 o  176.688   1.5631  312.555   5.5227  306.526   7.8184  318.560   7.8020  174.985   2.2340  178.391   2.1868 -3.405746 3.126169 
1 1 1   11   26    3 o   79.006   2.1085   62.368   3.2799   61.573   4.2652   63.517   5.1306   78.405   2.7200   79.608   3.2224 -1.202309 4.216932 
1 1 1   11   26    4 o  128.292   1.4701  164.369   3.7654  158.801   5.1426  170.803   5.5283  125.958   2.0414  130.627   2.1161 -4.668701 2.940250 
1 1 1   11   26    5 o   49.460   2.3162   24.505   2.2821   21.643   3.1709   27.581   3.2869   46.460   3.4125   52.459   3.1328 -5.999214 4.632419 
1 1 1   11   26    6 o  163.912   1.7725  268.380   5.3262  270.786   9.7415  267.355   6.3612  164.387   2.9630  163.437   1.9461 0.9495697 3.544919 
1 1 1   11   26    7 o  193.339   1.7453  374.804   6.6742  377.491   8.8258  371.215   10.200  194.171   2.2727  192.507   2.6493 1.663940 3.490550 
1 1 1   11   26    8 f  152.504   1.7094  233.923   4.3158  231.109   9.1814  234.722   4.8897  151.851   3.0232  153.158   1.5963 -1.307129 3.418712 
1 1 1   11   26    9 o  131.438   2.4623  172.936   6.3383  171.561   8.1583  175.030   10.067  130.820   3.1181  132.056   3.8117 -1.235672 4.924605 
1 1 1   11   26   10 o  179.383   2.7336  324.523   8.3416  320.159   17.061  325.894   9.5625  178.405   4.7816  180.362   2.6509 -1.957260 5.467291 
1 1 1   11   26   11 o   75.326   2.9196   57.410   4.3593   53.171   6.4626   60.948   5.9051   72.730   4.4428   77.922   3.7891 -5.192200 5.839188 
1 1 1   11   26   12 o  164.877   2.0968  272.687   6.8974  269.650   10.083  275.357   9.4562  163.999   3.0740  165.755   2.8525 -1.755981 4.193607 
1 1 1   11   26   13 o  125.467   2.0481  158.064   4.9381  156.847   8.1964  158.757   6.1869  125.045   3.2774  125.889   2.4573 -0.8443375 4.096282 
1 1 1   11   26   14 o   67.955   2.9484   45.668   3.9006   49.656   6.3965   43.308   4.9215   70.244   4.5531   65.667   3.7473 4.576416 5.896848 
1 1 1   11   26   15 o  207.439   1.9899  434.769   7.9569  418.565   13.007  444.461   10.059  204.251   3.1839  210.627   2.3878 -6.375198 3.979856 
1 1 1   11   26   16 o  112.227   2.2229  127.859   4.8346  120.097   7.7442  132.816   6.1887  109.353   3.5409  115.102   2.6883 -5.749695 4.445829 
1 1 1   11   26   17 o   97.427   2.4739   95.682   4.6419   93.950   7.6425   96.695   5.8431   96.669   3.9530   98.185   2.9756 -1.515930 4.947708 
1 1 1   11   26   18 o   44.585   5.0042   23.154   3.8525   13.771   6.3932   28.504   4.8275   35.955   8.9216   53.215   4.5358 -17.25976 10.00845 
1 1 1   11   26   19 o  185.943   2.7503  349.948   8.8307  342.975   17.634  352.282   10.202  184.442   4.7803  187.443   2.7214 -3.001129 5.500681 
1 1 1   11   26   20 o   63.007   3.7403   39.464   4.6119   43.585   7.4681   36.924   5.8636   65.557   5.6958   60.456   4.8495 5.101273 7.480617 
1 1 1   11   26   21 o   54.828   4.2144   30.743   4.5635   28.942   6.9033   32.141   6.0819   53.317   6.4738   56.339   5.3975 -3.022663 8.428755 
1 1 1   11   26   22 o   36.664   5.5324   15.064   3.8217   10.924   6.4796   17.272   4.7325   32.082   9.4613   41.245   5.7370 -9.162811 11.06479 
1 1 1   11   26   23 o   48.808   5.8141   23.200   4.4583   28.285   10.185   21.995   4.9585   51.042   10.338   46.574   5.3233 4.468147 11.62823 
1 1 1   11   26   24 f   36.089   6.0449   13.417   4.0529   15.814   7.3144   12.355   4.8686   38.135   9.5917   34.042   7.3594 4.093197 12.08972 
1 1 1   11   26   25 o   81.948   2.9168   66.531   4.4690   71.393   7.9941   64.321   5.3899   83.954   4.7610   79.942   3.3711 4.012199 5.833672 
1 1 1   11   26   26 o   24.343   6.0572   2.8674   3.7742   11.232   6.8038  -0.8505   4.5361   32.251   9.7359   16.435   7.2090 15.81575 12.11434 
1 1 1   11   26   27 o   73.116   3.2805   53.830   4.7718   48.550   6.3712   60.576   7.2016   69.083   4.6113   77.150   4.6673 -8.066780 6.561067 
1 1 1   11   26   28 o   36.243   5.7076   14.473   4.0540   11.476   5.7355   17.466   5.7310   32.229   8.6964   40.257   7.3944 -8.028080 11.41511 
1 1 1   11   26   29 o   21.692   5.5796   2.3177   3.7153   8.5071   5.2374  -3.9519   5.2712   27.949   8.5630   15.436   7.1555 12.51308 11.15913 
1 1 1   11   26   30 o   70.902   3.0930   51.301   4.3689   57.590   6.2927   45.448   6.0705   75.156   4.1864   66.647   4.5542 8.508820 6.186002 
1 1 1   11   26   31 o   29.431   5.1256   9.3546   4.0133  -2.6310   6.2095   17.953   5.2595   17.643   8.0239   41.218   6.3800 -23.57583 10.25122 
1 1 1   11   26   32 o   46.635   4.9680   24.091   4.3713   29.250   6.0314   18.383   6.3444   52.851   5.7060   40.419   8.1342 12.43211 9.935976 
1 1 1   11   26   33 o   25.402   6.4346   6.7399   4.1662   5.6672   5.8161   7.8705   5.9707   24.076   8.9916   26.728   9.2070 -2.652328 12.86927 
1 1 1   11   26   34 o   22.631   6.5278   3.7172   4.6050   3.6139   7.2258   3.7879   5.9757   23.156   9.5790   22.106   8.8709 1.049080 13.05560 
1 1 1   11   26   35 o   27.815   6.8928   9.5015   5.2624  -0.6458   10.373   13.018   6.1066   22.917   10.409   32.714   9.0389 -9.797033 13.78567 
1 1 1   11   26   36 o   30.683   7.1290   12.293   5.3846   6.9751   8.7846   15.493   6.8149   26.185   10.656   35.181   9.4735 -8.995951 14.25798 
1 1 1   11   26   37 o   31.265   7.8987   12.528   6.9401   3.9096   9.9680   20.636   9.6686   24.406   10.696   38.123   11.625 -13.71684 15.79745 
1 1 1   11   26   38 o   38.795   8.3203   22.623   7.0146   22.523   10.042   22.718   9.8024   38.550   11.867   39.041   11.666 -0.4902763 16.64065 
1 1 1   11   26   39 f   29.757   11.501   13.455   9.7418   13.455   9.7418  ?   ?    29.757   11.501  ?   ?       ?      ? 
1 1 1   11   26   40 o   20.075   9.4357  -2.5478   9.7973  -2.5478   9.7973  ?   ?    20.075   9.4357  ?   ?       ?      ? 
1 1 1   11   26   41 o   29.669   11.394   14.064   9.5289   14.064   9.5289  ?   ?    29.669   11.394  ?   ?       ?      ? 
1 1 1   11   27    0 o  179.609   2.2682  321.442   7.9025  330.969   12.914  315.739   9.9917  181.681   3.5570  177.537   2.8156 0.000000 0.000000 
1 1 1   11   27    1 o  139.428   1.5823  194.021   4.3064  197.458   6.9151  191.844   5.5040  140.415   2.4624  138.441   1.9878 1.974640 3.164605 
1 1 1   11   27    2 o  263.820   1.6345  696.926   8.6243  699.184   12.211  694.678   12.182  264.247   2.3105  263.394   2.3126 0.8530273 3.269014 
1 1 1   11   27    3 o  241.969   1.6996  583.070   8.0853  569.195   10.453  603.729   12.756  238.436   2.1921  245.503   2.5979 -7.067291 3.399154 
1 1 1   11   27    4 o  238.338   1.6450  567.096   7.7661  581.021   11.898  556.758   10.251  240.859   2.4698  235.817   2.1735 5.041840 3.290035 
1 1 1   11   27    5 o  183.630   1.4508  334.907   5.2167  350.296   8.3514  325.060   6.6803  187.044   2.2325  180.216   1.8534 6.828033 2.901568 
1 1 1   11   27    6 o   71.080   1.8782   50.424   2.6250   51.642   4.1300   49.598   3.4001   71.786   2.8766   70.373   2.4158 1.413498 3.756420 
1 1 1   11   27    7 o  162.146   1.7805  263.581   5.7015  261.854   8.7715  264.845   7.5028  161.665   2.7129  162.628   2.3067 -0.9635468 3.560984 
1 1 1   11   27    8 o  195.196   1.7293  373.486   5.4568  395.507   12.200  367.979   6.1011  198.627   3.0711  191.764   1.5908 6.863144 3.458672 
1 1 1   11   27    9 o  161.451   2.3330   0.0000   0.0000  ?   ?   261.048   7.5334  ?   ?   161.451   2.3330      ?      ? 
1 1 1   11   27   10 o  124.756   2.8724  161.679   5.6971  147.604   12.534  165.345   6.3961  121.037   5.1776  128.475   2.4892 -7.437523 5.744855 
1 1 1   11   27   11 o   77.454   2.8844   60.459   4.4406   58.607   6.6014   61.990   6.0013   76.344   4.3234   78.564   3.8194 -2.220253 5.768870 
1 1 1   11   27   12 o   27.489   5.6778   6.1133   3.8886   14.275   5.8575  -0.3189   5.1999   36.698   8.1906   18.280   7.8655 18.41732 11.35565 
1 1 1   11   27   13 o   60.126   3.2092   35.298   3.6697   39.904   6.4116   33.053   4.4752   62.903   5.0964   57.350   3.9017 5.553787 6.418476 
1 1 1   11   27   14 o   53.414   3.6115   28.625   3.7565   29.488   6.0859   28.094   4.7746   54.009   5.6342   52.819   4.5198 1.189610 7.223067 
1 1 1   11   27   15 o   69.391   3.0327   49.051   4.0139   46.426   6.6856   50.531   5.0192   67.852   4.9266   70.931   3.5381 -3.079483 6.065474 
1 1 1   11   27   16 o   23.727   6.1157   4.7978   3.6551   3.9577   6.3340   5.2173   4.4755   23.995   9.2735   23.459   7.9756 0.5363350 12.23142 
1 1 1   11   27   17 o   79.860   2.8778   64.625   4.3839   62.429   7.3423   65.842   5.4649   78.729   4.6630   80.991   3.3738 -2.261948 5.755563 
1 1 1   11   27   18 o   87.729   2.8173   78.320   4.8528   72.433   7.4520   82.655   6.3945   84.773   4.3952   90.684   3.5257 -5.911232 5.634605 
1 1 1   11   27   19 o  102.898   3.2327  105.709   5.3094  108.756   11.969  104.963   5.9242  103.533   5.7802  102.264   2.8965 1.268913 6.465304 
1 1 1   11   27   20 o   38.567   5.5893   17.498   4.0218   9.8768   6.7655   21.663   5.0015   30.887   9.7838   46.247   5.4073 -15.36027 11.17863 
1 1 1   11   27   21 o   48.149   4.3797   23.540   4.1897   20.030   5.7622   27.476   6.1026   44.309   6.5023   51.990   5.8690 -7.681271 8.759320 
1 1 1   11   27   22 o   58.704   4.6481   31.529   4.3875   41.738   10.341   29.288   4.8451   63.561   8.1350   53.847   4.4990 9.714455 9.296170 
1 1 1   11   27   23 o   20.921   5.7214   2.0650   3.8524  -5.1143   6.4387   6.0681   4.8079   17.074   7.9124   24.768   8.2664 -7.693888 11.44288 
1 1 1   11   27   24 o   28.861   6.3642   8.5663   3.8884   8.9653   6.8973   8.3804   4.7078   29.671   9.9010   28.050   7.9989 1.621048 12.72839 
1 1 1   11   27   25 o   67.396   3.4103   45.180   4.3303   49.020   7.6453   43.366   5.2543   69.298   5.5163   65.494   4.0113 3.803947 6.820530 
1 1 1   11   27   26 o   88.175   2.8732   79.648   4.9039   75.288   7.8850   82.397   6.2623   86.025   4.5830   90.325   3.4665 -4.300331 5.746338 
1 1 1   11   27   27 o   41.161   6.4155   22.072   4.7811   10.523   9.5686   25.914   5.5195   32.095   11.595   50.227   5.4945 -18.13258 12.83099 
1 1 1   11   27   28 o   57.444   3.7238   33.457   4.1841   36.167   6.7566   31.772   5.3288   59.166   5.7099   55.722   4.7815 3.443657 7.447543 
1 1 1   11   27   29 o   46.504   5.3695   24.003   4.6099   25.991   5.8461   20.735   7.4961   50.040   5.8415   42.968   9.0113 7.071762 10.73899 
1 1 1   11   27   30 o   25.503   5.6688   6.4559   4.0029  -2.5733   6.3933   12.278   5.1338   17.961   8.1615   33.045   7.8697 -15.08392 11.33765 
1 1 1   11   27   31 o   26.763   6.4226   7.7935   4.1113   8.2847   5.7662   7.2856   5.8636   27.370   9.0529   26.156   9.1130 1.213795 12.84529 
1 1 1   11   27   32 o   18.171   5.6595  -0.5522   4.0275   0.8343   5.6270  -2.0086   5.7670   19.124   8.2037   17.218   7.7988 1.905293 11.31907 
1 1 1   11   27   33 o   23.262   6.4103   4.1010   4.6741  -1.5454   7.2555   8.1070   6.1113   19.573   8.8125   26.950   9.3117 -7.376825 12.82065 
1 1 1   11   27   34 o   19.739   6.0950   0.6680   4.5667  -1.6669   7.2091   2.2328   5.9018   19.145   8.6909   20.333   8.5478 -1.187593 12.18998 
1 1 1   11   27   35 o   20.318   6.4305  -0.2075   4.9954   2.1688   8.8564  -1.3162   6.0495   22.945   10.069   17.691   8.0015 5.253538 12.86095 
1 1 1   11   27   36 o   33.908   7.7965   13.381   5.7283   23.584   10.598   9.1705   6.8085   40.487   12.137   27.330   9.7899 13.15734 15.59301 
1 1 1   11   27   37 o   25.720   7.7156   7.0614   6.9040   7.5031   9.8437   6.6338   9.6856   26.035   10.996   25.404   10.826 0.6302128 15.43120 
1 1 1   11   27   38 f   30.897   8.0830   14.293   6.9469   8.7713   9.8745   19.704   9.7749   26.340   11.064   35.454   11.787 -9.114025 16.16606 
1 1 1   11   27   39 o   16.732   8.0408  -6.4407   7.8317  -6.4407   7.8317  ?   ?    16.732   8.0408  ?   ?       ?      ? 
1 1 1   11   27   40 f   21.967   9.9089   2.5799   9.2164   2.5799   9.2164  ?   ?    21.967   9.9089  ?   ?       ?      ? 
1 1 1   11   27   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   28    0 o   35.183   5.4823   14.132   3.3633   12.576   4.7665   15.674   4.7464   32.506   8.5036   37.859   6.9217 0.000000 0.000000 
1 1 1   11   28    1 o  132.604   1.5963  174.926   4.1499  181.761   6.6106  170.480   5.3313  134.712   2.4536  130.497   2.0427 4.215836 3.192612 
1 1 1   11   28    2 o   60.313   2.3412   36.193   2.7735   37.977   4.4007   35.017   3.5723   61.522   3.5766   59.104   3.0221 2.417450 4.682373 
1 1 1   11   28    3 o  120.090   1.5841  144.481   3.7605  144.890   4.9582  143.928   5.7698  120.302   2.0607  119.878   2.4065 0.4244385 3.168265 
1 1 1   11   28    4 o   46.212   2.6314   21.294   2.4221   24.178   3.5783   18.856   3.2904   49.084   3.6450   43.340   3.7961 5.744339 5.262758 
1 1 1   11   28    5 o  195.580   1.4523  382.571   5.6739  390.347   8.2627  375.633   7.8050  197.454   2.0923  193.706   2.0147 3.748688 2.904585 
1 1 1   11   28    6 f  140.729   1.4496  196.874   3.9836  204.664   6.4203  191.997   5.0797  142.960   2.2455  138.498   1.8338 4.462204 2.899179 
1 1 1   11   28    7 o  260.954   1.8010  682.406   9.3969  673.777   13.401  690.755   13.181  259.324   2.5838  262.585   2.5098 -3.261017 3.602062 
1 1 1   11   28    8 o  125.158   1.6422  155.691   4.0831  147.156   5.4138  166.950   6.2182  121.218   2.2331  129.098   2.4083 -7.879639 3.284303 
1 1 1   11   28    9 o   64.444   4.3746   36.677   4.3096   50.831   10.977   34.098   4.6859   70.639   7.7697   58.248   4.0223 12.39098 8.749127 
1 1 1   11   28   10 o   70.387   3.9510   45.881   4.3686   57.018   10.504   43.551   4.8038   74.921   7.0098   65.853   3.6474 9.068604 7.901904 
1 1 1   11   28   11 o   35.214   5.4785   13.133   3.6318   12.937   6.0866   13.241   4.5258   34.851   8.7402   35.577   6.6079 -0.7267036 10.95695 
1 1 1   11   28   12 o  106.009   2.4987  112.774   5.2830  114.088   7.7863  111.654   7.1917  106.565   3.6533  105.453   3.4099 1.111755 4.997396 
1 1 1   11   28   13 o  146.538   2.2446  215.544   6.5584  214.622   9.6458  216.336   8.9439  146.226   3.2982  146.849   3.0453 -0.6234283 4.489110 
1 1 1   11   28   14 o   91.393   2.4603   84.132   4.3431   82.765   7.1053   84.948   5.4877   90.751   3.9147   92.035   2.9813 -1.284729 4.920680 
1 1 1   11   28   15 o  113.383   2.2033  128.617   4.7932  130.194   8.0231  127.742   5.9772  113.872   3.5228  112.894   2.6473 0.9784698 4.406624 
1 1 1   11   28   16 o   22.584   6.1588   2.9303   4.0135   6.0028   6.1055   0.5923   5.3259   25.911   9.2718   19.257   8.1089 6.653557 12.31752 
1 1 1   11   28   17 o   28.088   6.1737   6.9533   4.0086   12.958   6.4014   3.0797   5.1414   34.734   9.1042   21.443   8.3409 13.29180 12.34738 
1 1 1   11   28   18 o   47.155   4.7094   23.560   3.9699   21.360   6.9750   24.614   4.8282   44.953   8.0493   49.358   4.8910 -4.405289 9.418785 
1 1 1   11   28   19 o   74.101   3.1955   55.827   4.5005   54.106   7.5996   56.757   5.5852   73.103   5.1978   75.099   3.7186 -1.995018 6.391035 
1 1 1   11   28   20 o   54.102   4.7234   27.420   4.5362   35.511   9.2097   24.828   5.2123   58.712   7.8431   49.492   5.2658 9.220512 9.446831 
1 1 1   11   28   21 o   20.617   5.9298  -0.9988   3.8181   6.6172   6.9504  -4.2902   4.5692   27.203   9.8768   14.031   6.5648 13.17133 11.85954 
1 1 1   11   28   22 o   32.215   5.3779   8.4034   3.7192   20.195   6.5361   2.7571   4.5228   44.290   7.3789   20.141   7.8255 24.14868 10.75572 
1 1 1   11   28   23 o   21.800   6.0870   1.4245   3.8242   6.7855   6.8046  -1.0504   4.6234   27.140   9.7807   16.461   7.2487 10.67963 12.17397 
1 1 1   11   28   24 o   24.584   6.1556   5.7693   3.7212   4.5151   6.3370   6.4293   4.5974   24.165   9.2889   25.004   8.0799 -0.8395844 12.31126 
1 1 1   11   28   25 o   96.218   2.7280   93.464   5.1012   94.954   8.2790   92.553   6.4768   96.695   4.2810   95.740   3.3825 0.9546738 5.455999 
1 1 1   11   28   26 o   61.241   3.6170   36.516   4.3159   47.795   7.1441   30.034   5.4159   68.290   5.2307   54.192   4.9969 14.09761 7.233933 
1 1 1   11   28   27 o   43.037   6.2448   19.247   4.2591   22.302   9.8045   18.536   4.7285   43.694   11.175   42.380   5.5787 1.313351 12.48966 
1 1 1   11   28   28 o   24.078   6.1454   5.5745   3.6505   5.1506   6.4583   5.7735   4.4252   24.508   9.3898   23.648   7.9307 0.8604336 12.29084 
1 1 1   11   28   29 o   44.610   4.7310   21.160   4.1853   20.956   6.3139   21.320   5.5898   44.238   7.1362   44.983   6.2133 -0.7441597 9.462072 
1 1 1   11   28   30 f   25.372   5.7699   4.6816   3.9651  -1.9129   5.2488   13.447   6.0513   16.539   7.4682   34.204   8.7974 -17.66561 11.53986 
1 1 1   11   28   31 o   44.144   4.7791   20.934   4.2165   21.014   5.8655   20.848   6.0655   44.293   6.6212   43.995   6.8935 0.2980385 9.558283 
1 1 1   11   28   32 o   19.669   6.0324  -0.5504   4.3988   3.8326   6.9959  -3.4163   5.6569   23.203   9.4868   16.135   7.4539 7.068493 12.06481 
1 1 1   11   28   33 o   18.571   5.8687  -2.2873   4.4925   3.0935   7.0395  -5.9847   5.8353   22.253   9.3442   14.889   7.1031 7.363684 11.73747 
1 1 1   11   28   34 o   21.716   6.4143   2.3137   5.1940 -12.8935   10.747   6.9479   5.9329   18.530   9.0250   24.903   9.1170 -6.372463 12.82854 
1 1 1   11   28   35 o   35.631   7.1785   17.733   5.4148   12.108   10.556   19.741   6.3081   30.370   11.923   40.892   7.9984 -10.52122 14.35708 
1 1 1   11   28   36 f   29.854   8.2444   12.506   7.1576   11.077   10.278   13.852   9.9740   28.756   11.594   30.952   11.724 -2.196339 16.48887 
1 1 1   11   28   37 o   20.884   9.3150   1.6785   7.9355   1.6785   7.9355  ?   ?    20.884   9.3150  ?   ?       ?      ? 
1 1 1   11   28   38 o   26.198   10.990   8.8249   9.7215   8.8249   9.7215  ?   ?    26.198   10.990  ?   ?       ?      ? 
1 1 1   11   28   39 o   24.713   10.606   7.0802   9.4112   7.0802   9.4112  ?   ?    24.713   10.606  ?   ?       ?      ? 
1 1 1   11   28   40 o   17.283   8.4103  -7.6944   9.2726  -7.6944   9.2726  ?   ?    17.283   8.4103  ?   ?       ?      ? 
1 1 1   11   29    0 o  118.339   2.3225  140.811   5.3873  141.779   6.9979  139.402   8.4410  118.885   2.9472  117.793   3.5903 0.000000 0.000000 
1 1 1   11   29    1 o  235.668   1.7188  553.284   7.9269  571.082   12.677  541.856   10.158  238.723   2.6551  232.613   2.1834 6.110016 3.437583 
1 1 1   11   29    2 o  213.530   1.4932  456.128   6.3730  444.800   8.8258  468.469   9.2120  210.765   2.0938  216.295   2.1295 -5.529922 2.986415 
1 1 1   11   29    3 o  224.396   1.5323  504.245   6.8768  505.538   9.7598  502.970   9.6912  224.681   2.1719  224.111   2.1621 0.5699463 3.064642 
1 1 1   11   29    4 o  194.461   1.5170  378.884   5.8742  376.537   8.7094  380.842   7.9562  193.895   2.2459  195.027   2.0398 -1.131699 3.033936 
1 1 1   11   29    5 o  247.656   1.5839  614.289   7.8451  612.485   11.060  616.115   11.130  247.291   2.2362  248.021   2.2437 -0.7305908 3.167802 
1 1 1   11   29    6 f   58.352   2.2412   34.033   2.5620   34.776   4.0748   33.547   3.2947   58.859   3.4615   57.845   2.8479 1.014198 4.482451 
1 1 1   11   29    7 o  166.587   1.4345  278.425   4.7068  274.757   7.2976  281.039   6.1592  165.626   2.2030  167.549   1.8380 -1.923233 2.869087 
1 1 1   11   29    8 o  173.409   1.6139  301.025   5.5924  296.483   7.7242  306.028   8.1076  172.040   2.2449  174.778   2.3194 -2.737518 3.227859 
1 1 1   11   29    9 o  162.752   2.3244   0.0000   0.0000  ?   ?   265.380   7.5660  ?   ?   162.752   2.3244      ?      ? 
1 1 1   11   29   10 o  214.962   1.9974  464.215   8.2438  460.331   13.707  466.416   10.318  214.172   3.2001  215.752   2.3913 -1.580002 3.994814 
1 1 1   11   29   11 o   79.527   2.5984   61.620   3.9733   70.361   6.7832   57.054   4.9024   83.653   4.0544   75.401   3.2509 8.251175 5.196744 
1 1 1   11   29   12 o   80.658   2.7271   65.356   4.1894   65.398   7.1053   65.333   5.1869   80.620   4.4067   80.696   3.2138 -0.7627106E-01 5.454118 
1 1 1   11   29   13 o  171.235   1.9801  294.726   6.4495  291.571   10.939  296.407   7.9852  170.461   3.2086  172.010   2.3212 -1.548874 3.960121 
1 1 1   11   29   14 o   82.543   2.8522   69.911   4.5070   63.653   7.3618   73.662   5.7000   79.446   4.6332   85.640   3.3279 -6.193184 5.704493 
1 1 1   11   29   15 o  157.674   2.1745  250.149   6.7625  246.510   10.429  252.789   8.8833  156.627   3.3291  158.721   2.7984 -2.094696 4.349053 
1 1 1   11   29   16 o  133.108   2.3607  177.682   6.2311  180.671   9.4850  175.412   8.2648  134.052   3.5378  132.164   3.1267 1.887589 4.721466 
1 1 1   11   29   17 o  104.148   2.4391  110.991   4.8198  102.663   8.0660  115.615   6.0109  100.961   3.9946  107.335   2.8001 -6.374321 4.878270 
1 1 1   11   29   18 o  160.283   2.6682  273.825   7.1746  230.524   14.327  288.318   8.2887  151.012   4.7438  169.555   2.4443 -18.54282 5.336457 
1 1 1   11   29   19 f   63.399   4.5226   43.921   4.5054   36.238   9.7418   46.011   5.0815   59.205   8.2273   67.593   3.7589 -8.388531 9.045292 
1 1 1   11   29   20 o   49.665   4.4754   25.221   4.4226   24.779   6.5609   25.588   5.9875   49.210   6.6662   50.119   5.9732 -0.9089813 8.950841 
1 1 1   11   29   21 o   79.966   2.9457   66.397   4.4558   58.525   7.3897   70.895   5.5853   75.996   4.8619   83.937   3.3271 -7.941322 5.891344 
1 1 1   11   29   22 o   45.681   4.9898   24.467   3.8217   16.081   6.7741   28.382   4.6286   38.409   8.9718   52.953   4.3705 -14.54395 9.979654 
1 1 1   11   29   23 o   22.203   5.9876   3.0712   3.5567   6.5103   6.2351   1.4123   4.3303   26.203   9.3704   18.203   7.4566 7.999989 11.97520 
1 1 1   11   29   24 o   60.302   3.6255   35.477   4.2627   45.663   7.0499   29.608   5.3518   66.768   5.2794   53.836   4.9705 12.93198 7.251080 
1 1 1   11   29   25 o   24.859   6.0815   5.9709   4.0625  -0.3409   6.8819   9.3468   5.0330   20.499   8.9364   29.219   8.2510 -8.719370 12.16293 
1 1 1   11   29   26 o   29.734   5.2899   10.196   3.6293   2.5118   5.7868   15.178   4.6597   21.245   8.6475   38.222   6.0955 -16.97701 10.57988 
1 1 1   11   29   27 o   57.616   3.5699   32.719   3.8189   38.133   7.0298   30.452   4.5486   60.591   5.8010   54.642   4.1622 5.949020 7.139742 
1 1 1   11   29   28 o   66.399   3.8265   45.981   5.0605   50.783   7.1744   41.226   7.1390   69.991   5.1253   62.807   5.6832 7.183521 7.652930 
1 1 1   11   29   29 o   52.565   4.2532   29.044   4.4694   30.220   6.4059   27.929   6.2389   53.619   5.9736   51.510   6.0559 2.108063 8.506362 
1 1 1   11   29   30 o   69.815   3.3451   50.736   4.5165   49.543   7.3309   51.466   5.7340   68.824   5.3258   70.806   4.0491 -1.982491 6.690254 
1 1 1   11   29   31 o   23.308   6.7374   3.7600   4.7531   4.9801   8.2495   3.1536   5.8154   25.224   10.306   21.391   8.6815 3.833721 13.47489 
1 1 1   11   29   32 o   46.987   5.4833   25.949   4.8033   18.749   7.1381   31.908   6.4935   39.414   9.2116   54.560   5.9507 -15.14576 10.96653 
1 1 1   11   29   33 o   30.305   6.3700   11.391   4.5461   5.4779   6.7839   16.211   6.1247   23.845   9.4953   36.766   8.4938 -12.92148 12.73996 
1 1 1   11   29   34 o   37.880   7.2586   12.984   5.3881   35.321   11.266   6.3594   6.1353   51.548   11.240   24.212   9.1881 27.33623 14.51727 
1 1 1   11   29   35 o   18.909   6.2277  -2.6176   5.0985  -0.0325   9.6855  -3.6085   5.9966   21.828   9.9524   15.990   7.4893 5.837920 12.45549 
1 1 1   11   29   36 o   29.780   8.1327   12.713   7.1732   18.547   10.268   7.1516   10.025   34.118   12.043   25.443   10.933 8.675308 16.26538 
1 1 1   11   29   37 o   52.065   7.4416   37.667   7.5851   33.597   11.033   41.316   10.445   47.416   11.692   56.714   9.2089 -9.297680 14.88324 
1 1 1   11   29   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   29   39 o   43.175   11.629   29.501   10.267   29.501   10.267  ?   ?    43.175   11.629  ?   ?       ?      ? 
1 1 1   11   30    0 o  161.143   1.9944  260.207   6.4225  264.023   9.1639  256.523   9.0039  162.305   2.8250  159.982   2.8160 0.000000 0.000000 
1 1 1   11   30    1 f   19.908   4.8977   3.4390   2.4333   2.1348   3.3302   4.9328   3.5642   17.582   6.7408   22.233   7.1073 -4.651329 9.795492 
1 1 1   11   30    2 o  180.661   1.7395  325.796   5.9766  323.018   7.3714  331.124   10.210  179.598   2.0522  181.724   2.8093 -2.125748 3.479007 
1 1 1   11   30    3 o   81.565   1.7404   66.570   2.8364   62.710   3.9350   70.744   4.0921   79.106   2.4872   84.024   2.4351 -4.918228 3.480738 
1 1 1   11   30    4 o   97.731   1.5614   95.680   3.0496   95.520   4.3976   95.830   4.2328   97.648   2.2517   97.813   2.1637 -0.1649780 3.122809 
1 1 1   11   30    5 o   31.898   3.9044   10.602   2.3967   9.3140   3.5647   11.664   3.2378   29.777   6.1911   34.018   4.7589 -4.241068 7.808766 
1 1 1   11   30    6 o   75.144   1.9880   56.024   2.8635   58.693   4.8421   54.588   3.5510   76.478   3.1657   73.810   2.4055 2.668411 3.975927 
1 1 1   11   30    7 o   31.954   3.6770   10.101   2.3041   11.316   3.7146   9.3414   2.9376   33.464   5.5501   30.443   4.8246 3.020445 7.353947 
1 1 1   11   30    8 o   70.784   2.2952   48.747   3.1964   41.827   4.0976   59.503   5.1084   64.568   3.1731   77.000   3.3172 -12.43182 4.590415 
1 1 1   11   30    9 o   85.607   3.7029   72.963   4.7810   75.405   11.608   72.465   5.2466   86.217   6.7320   84.998   3.0863 1.219131 7.405782 
1 1 1   11   30   10 o   47.357   4.1738   22.751   3.8250   22.413   6.2270   22.955   4.8474   47.005   6.6238   47.710   5.0801 -0.7046967 8.347537 
1 1 1   11   30   11 f   34.772   6.1320   12.910   4.2531   12.699   6.0983   13.110   5.9346   34.489   8.8084   35.054   8.5332 -0.5650673 12.26394 
1 1 1   11   30   12 o   69.175   3.1832   46.939   4.3370   56.327   6.9050   40.823   5.5737   74.715   4.6209   63.635   4.3794 11.07975 6.366416 
1 1 1   11   30   13 o   94.869   2.6093   89.195   4.8693   97.748   7.7477   83.611   6.2601   98.535   3.9315   91.204   3.4319 7.330391 5.218679 
1 1 1   11   30   14 o   88.928   3.4509   70.697   4.9327   96.155   11.715   65.211   5.4383   97.300   6.0199   80.555   3.3755 16.74484 6.901717 
1 1 1   11   30   15 o  133.713   2.1269  180.352   5.4721  176.434   9.0206  182.632   6.8833  132.483   3.4044  134.944   2.5504 -2.460861 4.253808 
1 1 1   11   30   16 o   59.852   3.5213   36.943   4.0844   33.096   6.4387   39.534   5.2835   57.095   5.6386   62.609   4.2194 -5.514503 7.042517 
1 1 1   11   30   17 o   74.880   3.5196   52.006   4.5461   66.454   9.6397   47.873   5.1554   80.809   5.9645   68.952   3.7384 11.85686 7.039287 
1 1 1   11   30   18 o   30.529   7.3365   9.3809   4.9070   6.7508   10.381   10.138   5.5684   30.260   11.835   30.798   8.6728 -0.5380020 14.67291 
1 1 1   11   30   19 o   89.813   2.6096   79.286   4.3945   86.925   7.8558   75.807   5.3016   92.780   4.2336   86.847   3.0523 5.933746 5.219163 
1 1 1   11   30   20 o   38.074   5.8313   15.840   4.3336   12.811   6.7378   17.978   5.6595   34.318   9.5001   41.830   6.7649 -7.512115 11.66252 
1 1 1   11   30   21 o   43.278   5.0824   20.794   3.8774   16.896   6.7943   22.677   4.7217   39.341   8.8498   47.215   5.0002 -7.874313 10.16475 
1 1 1   11   30   22 o   23.304   5.8952   5.0272   3.6173   1.5624   5.9756   7.0313   4.5446   20.823   8.6683   25.786   7.9922 -4.962706 11.79048 
1 1 1   11   30   23 o   46.802   4.8532   24.301   4.1185   18.928   6.6608   27.627   5.2404   41.626   8.2947   51.977   5.0411 -10.35051 9.706453 
1 1 1   11   30   24 o   53.865   4.2518   32.264   4.2221   21.277   6.5471   40.085   5.5243   44.998   7.2749   62.732   4.4031 -17.73361 8.503628 
1 1 1   11   30   25 o  101.743   2.4583  104.614   4.7278  105.570   8.1560  104.130   5.8020  101.881   4.0027  101.604   2.8552 0.2778244 4.916683 
1 1 1   11   30   26 o   37.899   6.3674   18.520   4.1475   10.397   9.7070   20.334   4.5874   31.412   11.639   44.385   5.1677 -12.97224 12.73473 
1 1 1   11   30   27 o   26.575   6.2450   6.0823   3.8841   12.833   6.7805   2.7850   4.7386   33.201   9.6426   19.949   7.9384 13.25228 12.48993 
1 1 1   11   30   28 o   29.707   7.1610   10.160   5.0628   11.457   6.1183   7.3430   9.0164   31.466   9.1665   27.949   11.004 3.517395 14.32191 
1 1 1   11   30   29 o   60.095   3.6961   36.815   4.3779   43.068   6.9514   32.705   5.6361   64.129   5.4199   56.061   5.0268 8.068119 7.392130 
1 1 1   11   30   30 o   55.718   4.6220   30.360   4.7580   41.413   9.0507   26.138   5.5932   61.615   7.3445   49.821   5.6134 11.79463 9.244014 
1 1 1   11   30   31 o   38.474   6.1814   20.071   4.5509   10.709   8.6155   23.695   5.3597   29.798   10.979   47.151   5.6836 -17.35302 12.36285 
1 1 1   11   30   32 o   43.947   6.2687   25.027   4.6674   18.953   9.2088   27.126   5.4143   37.450   11.331   50.445   5.3666 -12.99515 12.53745 
1 1 1   11   30   33 o   19.527   8.4240   0.0000   0.0000  ?   ?    1.4266   5.9948  ?   ?    19.527   8.4240      ?      ? 
1 1 1   11   30   34 o   57.818   6.4209   40.207   7.1770   49.679   11.195   33.599   9.3514   63.997   8.7466   51.638   9.4027 12.35889 12.84187 
1 1 1   11   30   35 o   24.605   7.0905   1.4613   6.6687 -12.5511   9.2691   16.497   9.6017   16.461   8.1052   32.749   11.636 -16.28819 14.18098 
1 1 1   11   30   36 o   28.957   7.1073   7.6384   6.7160  -8.7945   9.4824   24.179   9.5134   17.682   8.5731   40.232   11.338 -22.54996 14.21457 
1 1 1   11   30   37 o   28.274   11.237   11.992   9.4834   11.992   9.4834  ?   ?    28.274   11.237  ?   ?       ?      ? 
1 1 1   11   30   38 o   19.035   9.0132  -3.4210   9.2019  -3.4210   9.2019  ?   ?    19.035   9.0132  ?   ?       ?      ? 
1 1 1   11   31    0 o  137.929   2.9570  195.608   6.9685  182.946   13.905  199.854   8.0526  134.669   5.1795  141.190   2.8543 0.000000 0.000000 
1 1 1   11   31    1 o   35.947   3.6505   13.467   2.4966   10.497   3.5951   16.232   3.4696   31.725   5.8867   40.168   4.3188 -8.442892 7.301066 
1 1 1   11   31    2 o  157.417   1.5734  247.571   4.8624  244.973   6.2853  251.442   7.6733  156.414   2.0092  158.420   2.4218 -2.005386 3.146760 
1 1 1   11   31    3 o  109.927   1.5311  121.022   3.3662  122.115   4.7639  119.932   4.7571  110.423   2.1571  109.431   2.1736 0.9923477 3.062253 
1 1 1   11   31    4 o  171.574   1.4305  294.751   4.9086  291.248   6.9249  298.288   6.9588  170.548   2.0302  172.599   2.0159 -2.050476 2.861014 
1 1 1   11   31    5 o   87.581   1.6956   76.756   2.9633   78.110   4.3570   75.591   4.0421   88.294   2.4674   86.868   2.3266 1.426033 3.391300 
1 1 1   11   31    6 o  175.452   1.4792  309.586   5.1015  300.976   7.9281  315.670   6.6645  173.336   2.2869  177.567   1.8766 -4.230957 2.958316 
1 1 1   11   31    7 o   32.838   3.7519   10.647   2.4136   12.082   3.9105   9.7635   3.0675   34.563   5.6571   31.112   4.9298 3.450726 7.503714 
1 1 1   11   31    8 o  121.859   2.5587   0.0000   0.0000  ?   ?   148.879   6.2361  ?   ?   121.859   2.5587      ?      ? 
1 1 1   11   31    9 f   23.681   6.8842   1.8123   3.9935   5.7167   10.013   1.0738   4.3548   29.312   11.579   18.051   7.4499 11.26071 13.76842 
1 1 1   11   31   10 o  157.968   2.1027  250.080   6.5718  253.390   10.089  247.641   8.6613  158.831   3.1761  157.105   2.7565 1.726624 4.205488 
1 1 1   11   31   11 o  106.858   2.8296  115.519   5.9476  118.142   7.7899  111.853   9.2097  108.391   3.5934  105.326   4.3720 3.064842 5.659259 
1 1 1   11   31   12 o   43.323   4.4560   18.577   3.7227   21.030   6.2983   17.261   4.6151   45.382   6.9392   41.264   5.5922 4.118198 8.912022 
1 1 1   11   31   13 o  128.439   2.1134  165.573   5.2468  165.929   8.6083  165.362   6.6183  128.481   3.3500  128.396   2.5773 0.8473206E-01 4.226714 
1 1 1   11   31   14 o  117.540   2.1882  138.036   4.8972  141.286   8.3574  136.337   6.0435  118.507   3.5261  116.574   2.5921 1.933479 4.376363 
1 1 1   11   31   15 o   53.111   4.4569   26.436   4.1533   33.788   8.5715   24.180   4.7479   57.335   7.4749   48.887   4.8560 8.448219 8.913778 
1 1 1   11   31   16 o  130.713   2.5087   0.0000   0.0000  ?   ?   171.411   6.5584  ?   ?   130.713   2.5087      ?      ? 
1 1 1   11   31   17 o   19.201   6.1193  -1.1886   4.0742  -6.3323   9.6419  -0.0705   4.4953   21.299   9.7972   17.104   7.3347 4.195320 12.23853 
1 1 1   11   31   18 o   61.908   3.5464   39.577   4.0799   36.959   7.1220   40.856   4.9776   60.181   5.9171   63.635   3.9111 -3.453777 7.092894 
1 1 1   11   31   19 o   25.897   6.5149   6.3184   4.2733   4.8869   6.5064   7.4043   5.6668   24.793   9.4463   27.000   8.9745 -2.207573 13.02972 
1 1 1   11   31   20 o  118.960   2.2395  143.183   5.0472  140.740   8.6138  144.460   6.2284  118.037   3.6488  119.884   2.5977 -1.846649 4.478991 
1 1 1   11   31   21 o   45.238   3.9420   18.860   3.2468   26.505   6.3855   16.195   3.7705   50.618   6.3076   39.858   4.7299 10.75941 7.884019 
1 1 1   11   31   22 o  111.581   2.4313  127.144   5.3380  117.561   8.1355  134.389   7.0735  107.729   3.7759  115.434   3.0638 -7.705284 4.862583 
1 1 1   11   31   23 o   90.853   2.7841   83.621   4.8741   84.651   8.0697   83.030   6.1156   91.106   4.4287   90.600   3.3751 0.5063019 5.568189 
1 1 1   11   31   24 o   19.069   5.5903   1.5912   3.4506  -2.4444   6.4868   3.1838   4.0749   18.375   8.2996   19.763   7.4915 -1.387840 11.18056 
1 1 1   11   31   25 o   91.461   2.5994   85.676   4.5267   83.212   7.6124   87.023   5.6303   90.187   4.2203   92.735   3.0357 -2.547951 5.198742 
1 1 1   11   31   26 o   40.570   5.2969   19.118   3.9006   14.597   6.5493   21.603   4.8558   35.545   9.1582   45.596   5.3249 -10.05101 10.59373 
1 1 1   11   31   27 f   18.170   5.6619  -0.9606   4.0615   1.3799   5.9358  -3.0210   5.5694   20.046   8.5065   16.294   7.4744 3.751736 11.32370 
1 1 1   11   31   28 o   18.820   5.8637  -0.0861   4.1384  -3.7744   7.6974   1.4134   4.9081   18.996   8.7444   18.645   7.8146 0.3503704 11.72737 
1 1 1   11   31   29 o   45.424   5.5064   20.981   4.3640   28.098   8.7033   18.591   5.0439   49.025   9.2154   41.824   6.0299 7.200737 11.01285 
1 1 1   11   31   30 o   23.390   6.6912   3.7497   4.2962   8.2548   8.5892   2.2465   4.9614   27.530   10.766   19.250   7.9488 8.279470 13.38244 
1 1 1   11   31   31 o   79.968   3.8163   67.313   5.2404   69.981   10.591   66.449   6.0303   79.711   6.6432   80.225   3.7584 -0.5136414 7.632640 
1 1 1   11   31   32 o   35.143   7.1514   13.689   4.9787   23.707   9.3687   9.7467   5.8773   42.119   11.002   28.168   9.1390 13.95055 14.30274 
1 1 1   11   31   33 o   63.950   4.5235   0.0000   0.0000  ?   ?    43.224   5.7856  ?   ?    63.950   4.5235      ?      ? 
1 1 1   11   31   34 f   31.739   8.3077   0.0000   0.0000  ?   ?    12.706   5.3349  ?   ?    31.739   8.3077      ?      ? 
1 1 1   11   31   35 o   17.018   8.2866   0.0000   0.0000  ?   ?   -9.5516   9.0419  ?   ?    17.018   8.2866      ?      ? 
1 1 1   11   31   36 o   16.903   5.8345 -10.2227   6.4942  -7.2123   9.1924 -13.2224   9.1759   17.800   8.5922   16.006   7.8955 1.793819 11.66898 
1 1 1   11   31   37 o   16.277   8.0178 -11.7006   9.1274 -11.7006   9.1274  ?   ?    16.277   8.0178  ?   ?       ?      ? 
1 1 1   11   32    0 o   32.368   7.3789   15.726   4.3720   8.0950   9.4225   17.820   4.9354   23.715   13.316   41.020   6.3617 0.000000 0.000000 
1 1 1   11   32    1 o   44.566   2.9015   20.004   2.5850   19.409   3.6656   20.593   3.6461   43.901   4.1749   45.230   4.0306 -1.329689 5.803006 
1 1 1   11   32    2 o   49.928   2.8428   24.480   2.7628   22.604   3.4716   27.719   4.5626   47.413   3.6610   52.444   4.3500 -5.031250 5.685556 
1 1 1   11   32    3 o  107.222   1.5662  115.190   3.3585  113.809   4.7185  116.609   4.7814  106.571   2.2138  107.874   2.2162 -1.302811 3.132455 
1 1 1   11   32    4 o   79.768   1.8166   63.641   2.8913   70.162   4.1988   57.761   3.9872   83.649   2.5098   75.887   2.6271 7.761772 3.633249 
1 1 1   11   32    5 o   89.258   1.6534   79.608   2.9446   83.382   4.3501   76.417   4.0003   91.200   2.3849   87.316   2.2907 3.883888 3.306840 
1 1 1   11   32    6 o   73.518   1.9587   54.684   2.8087   52.085   4.4403   56.418   3.6265   72.020   3.0827   75.016   2.4171 -2.995903 3.917319 
1 1 1   11   32    7 o   76.321   1.8982   58.898   2.8558   55.397   4.3523   61.544   3.7844   74.291   2.9292   78.351   2.4150 -4.059799 3.796399 
1 1 1   11   32    8 o   35.938   5.3845   13.374   3.7206   16.333   5.7952   11.300   4.8528   39.294   7.6470   32.583   7.5824 6.711231 10.76893 
1 1 1   11   32    9 o  127.840   2.2341  162.539   5.6313  173.456   8.8493  155.110   7.3002  131.373   3.3680  124.306   2.9364 7.067146 4.468297 
1 1 1   11   32   10 o  127.302   2.3368  162.882   5.9493  164.321   8.4060  161.437   8.4210  127.869   3.2870  126.735   3.3223 1.133873 4.673509 
1 1 1   11   32   11 o  108.155   2.2529  116.861   4.7100  120.194   7.7753  114.929   5.9197  109.301   3.5568  107.008   2.7660 2.292572 4.505741 
1 1 1   11   32   12 o   99.061   2.3304   97.409   4.4088  102.825   7.5280   94.581   5.4392  101.058   3.7246   97.065   2.8018 3.992393 4.660769 
1 1 1   11   32   13 o  166.942   2.3633  280.158   6.9560  280.483   13.531  280.041   8.1097  166.787   4.0562  167.097   2.4267 -0.3097534 4.726698 
1 1 1   11   32   14 o   36.408   5.7643   13.921   3.7512   13.939   7.3290   13.915   4.3665   35.848   9.9012   36.969   5.9056 -1.120419 11.52869 
1 1 1   11   32   15 o   69.143   3.1121   49.821   4.0204   43.818   6.8289   53.006   4.9738   65.712   5.1960   72.573   3.4267 -6.860672 6.224269 
1 1 1   11   32   16 o   58.690   3.5420   33.202   3.9677   40.845   6.9659   29.531   4.8273   63.352   5.4977   54.027   4.4675 9.324711 7.084056 
1 1 1   11   32   17 o   91.448   3.6191   86.289   5.0964   83.053   11.811   87.030   5.6493   89.884   6.5703   93.012   3.0369 -3.128059 7.238184 
1 1 1   11   32   18 o   83.873   2.7802   70.871   4.4432   72.078   7.5539   70.232   5.4942   84.275   4.4817   83.470   3.2911 0.8043213 5.560332 
1 1 1   11   32   19 f   41.475   6.4611   17.264   4.6682   23.117   9.4363   15.368   5.3715   45.179   10.612   37.772   7.3734 7.406281 12.92227 
1 1 1   11   32   20 o  153.793   2.1451  238.331   6.4648  239.178   10.226  237.767   8.3439  153.895   3.3223  153.691   2.7145 0.2045441 4.290227 
1 1 1   11   32   21 o   59.383   3.7507   35.866   4.3693   38.002   6.9672   34.481   5.6094   60.693   5.7398   58.073   4.8296 2.619373 7.501305 
1 1 1   11   32   22 o   72.564   3.0637   54.416   4.0817   51.834   7.3156   55.583   4.9185   71.006   5.1514   74.123   3.3178 -3.117584 6.127362 
1 1 1   11   32   23 o   40.394   5.5866   17.163   4.3865   25.424   6.8082   11.299   5.7357   49.085   6.9352   31.703   8.7603 17.38173 11.17320 
1 1 1   11   32   24 o   20.321   5.9606   2.0884   3.8733   1.5940   6.4580   2.3662   4.8405   21.014   8.8928   19.628   7.9392 1.386259 11.92113 
1 1 1   11   32   25 o   69.632   3.9927   45.338   4.7482   61.442   10.297   40.989   5.3511   76.017   6.7729   63.246   4.2303 12.77047 7.985459 
1 1 1   11   32   26 o   31.635   6.0391   11.207   4.3292   18.315   6.2393   4.6077   6.0119   40.203   8.0438   23.067   9.0099 17.13620 12.07812 
1 1 1   11   32   27 o   34.331   7.0466   12.924   5.2081   20.449   8.4201   8.2610   6.6280   41.215   10.246   27.447   9.6765 13.76729 14.09315 
1 1 1   11   32   28 o   38.083   6.6025   16.159   4.3239   19.541   9.3279   15.233   4.8798   39.127   11.292   37.038   6.8451 2.089233 13.20508 
1 1 1   11   32   29 o   26.799   6.8085   7.8124   4.2182   9.3478   8.4585   7.3041   4.8665   28.373   10.782   25.225   8.3167 3.147762 13.61692 
1 1 1   11   32   30 o   34.977   7.1530   14.501   4.9869   19.897   9.0053   12.114   5.9890   38.586   11.082   31.367   9.0470 7.218857 14.30606 
1 1 1   11   32   31 o   22.386   6.7049   3.4100   4.4340   4.6677   9.6865   3.0766   4.9871   24.900   10.725   19.873   8.0502 5.027039 13.40987 
1 1 1   11   32   32 o   34.628   6.8853   13.341   4.4210   22.297   9.0763   10.555   5.0621   40.030   11.002   29.226   8.2817 10.80441 13.77062 
1 1 1   11   32   33 o   12.907   6.2344   0.0000   0.0000  ?   ?   -5.9198   4.8598  ?   ?    12.907   6.2344      ?      ? 
1 1 1   11   32   34 o   47.605   7.3913   0.0000   0.0000  ?   ?    26.793   7.0373  ?   ?    47.605   7.3913      ?      ? 
1 1 1   11   32   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   32   36 o   38.343   10.723   0.0000   0.0000  ?   ?    21.722   8.5407  ?   ?    38.343   10.723      ?      ? 
1 1 1   11   32   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   33    0 o  189.483   2.8444  360.552   9.4999  361.281   18.457  360.289   11.080  189.397   4.8798  189.569   2.9240 0.000000 0.000000 
1 1 1   11   33    1 o  167.673   1.4571  281.587   4.8853  284.833   7.0013  278.507   6.8199  168.612   2.0761  166.733   2.0451 1.878494 2.914280 
1 1 1   11   33    2 o  141.002   1.4551  199.163   4.1024  198.311   5.7291  200.059   5.8772  140.695   2.0360  141.308   2.0796 -0.6132202 2.910296 
1 1 1   11   33    3 o  104.514   1.6088  109.482   3.3627  108.497   4.7545  110.468   4.7566  104.042   2.2849  104.985   2.2654 -0.9428406 3.217536 
1 1 1   11   33    4 o  103.934   1.5629  108.287   3.2478  106.119   4.6126  110.419   4.5739  102.898   2.2413  104.969   2.1787 -2.070625 3.125724 
1 1 1   11   33    5 o  113.240   1.5803  128.622   3.5764  132.658   5.0195  124.460   5.0971  115.052   2.1814  111.428   2.2871 3.623680 3.160617 
1 1 1   11   33    6 o  100.083   1.6672  100.738   3.3030   98.157   5.0092  102.723   4.3935   98.926   2.5318  101.241   2.1698 -2.314590 3.334390 
1 1 1   11   33    7 o   72.504   2.0169   51.570   2.8859   60.446   4.5567   45.625   3.7292   77.586   2.9365   67.422   2.7656 10.16417 4.033797 
1 1 1   11   33    8 o   83.604   4.0231   77.578   4.8891   61.463   11.549   81.098   5.3966   77.352   7.4649   89.856   3.0029 -12.50434 8.046288 
1 1 1   11   33    9 o  168.211   1.9748  284.239   6.4185  283.279   10.526  284.807   8.0983  167.900   3.1346  168.521   2.4028 -0.6208038 3.949532 
1 1 1   11   33   10 o   19.513   5.9144   0.0025   4.1301  -0.0373   5.7988   0.0436   5.8837   19.411   8.3275   19.615   8.4006 -0.2034969 11.82873 
1 1 1   11   33   11 o  126.154   2.5266  164.058   5.6205  151.902   10.706  168.683   6.6037  122.646   4.3646  129.661   2.5465 -7.014778 5.053209 
1 1 1   11   33   12 o   90.500   3.0290   86.321   4.6471   75.792   9.2454   89.881   5.3756   86.399   5.3504   94.601   2.8412 -8.202370 6.058011 
1 1 1   11   33   13 o   70.291   3.0707   50.656   4.0908   47.582   6.8872   52.332   5.0851   68.494   5.0276   72.089   3.5270 -3.594429 6.141340 
1 1 1   11   33   14 o   23.791   5.9741   4.0523   3.6272   8.8574   5.9775   1.2519   4.5633   29.079   9.1949   18.504   7.6297 10.57528 11.94816 
1 1 1   11   33   15 o   57.811   3.4422   33.385   3.7806   35.750   6.5436   32.199   4.6318   59.193   5.5273   56.429   4.1041 2.764168 6.884377 
1 1 1   11   33   16 o   32.527   5.6739   12.023   3.6213   9.0356   6.0950   13.653   4.5020   29.186   9.2906   35.869   6.5161 -6.682718 11.34786 
1 1 1   11   33   17 o   22.228   5.2345   3.8493   3.4399  -4.7305   5.6217   8.9841   4.3491   15.687   7.3172   28.769   7.4874 -13.08127 10.46910 
1 1 1   11   33   18 o   17.178   5.4480  -2.1910   3.8198  -0.5440   5.9917  -3.3187   4.9580   19.059   8.3232   15.298   7.0319 3.761321 10.89599 
1 1 1   11   33   19 o   75.436   3.0025   56.849   4.4422   62.968   7.1470   52.997   5.6705   78.593   4.5468   72.278   3.9227 6.314865 6.005089 
1 1 1   11   33   20 o   64.742   3.3542   41.817   4.1841   46.886   7.0795   39.096   5.1869   67.518   5.2427   61.967   4.1852 5.550980 6.708345 
1 1 1   11   33   21 o   26.703   6.1171   6.8329   3.6248   10.793   6.2491   4.8248   4.4499   31.058   9.3215   22.348   7.9237 8.709682 12.23417 
1 1 1   11   33   22 o  101.869   2.2561  107.349   4.4808   92.784   6.8568  118.204   5.9195   95.536   3.5886  108.202   2.7354 -12.66610 4.512251 
1 1 1   11   33   23 o   51.424   3.9921   26.115   3.9801   37.344   6.4834   19.323   5.0421   59.904   5.4115   42.943   5.8707 16.96160 7.984296 
1 1 1   11   33   24 o   93.885   2.5962   89.585   4.7560   91.242   7.6379   88.535   6.0781   94.397   4.0456   93.372   3.2548 1.024956 5.192354 
1 1 1   11   33   25 o   59.256   3.8468   36.761   4.5559   38.034   6.5900   35.595   6.3054   60.222   5.4714   58.290   5.4087 1.932163 7.693548 
1 1 1   11   33   26 o   23.906   6.8020   2.8630   5.2085   9.1084   7.9764  -1.7795   6.8770   28.814   10.569   18.999   8.5655 9.814318 13.60408 
1 1 1   11   33   27 o   47.397   5.3842   23.800   4.4204   28.402   8.6798   22.188   5.1364   49.036   9.1900   45.759   5.6125 3.276810 10.76830 
1 1 1   11   33   28 o   27.787   6.3810   9.8030   4.3036   3.2872   8.4627   12.076   4.9981   23.486   10.067   32.089   7.8433 -8.602251 12.76209 
1 1 1   11   33   29 o   30.168   7.1535   11.615   5.0556   9.9808   8.7101   12.445   6.2086   28.659   10.927   31.676   9.2358 -3.016916 14.30696 
1 1 1   11   33   30 o   22.146   6.5256   3.1037   4.2134   7.0224   8.5164   1.8337   4.8483   25.842   10.500   18.450   7.7513 7.392178 13.05111 
1 1 1   11   33   31 o   20.718   6.0011   3.1500   4.3190  -4.7789   8.0625   6.3410   5.1148   18.027   8.4983   23.408   8.4753 -5.380405 12.00219 
1 1 1   11   33   32 o   22.040   8.4886   0.0000   0.0000  ?   ?    5.3790   5.2976  ?   ?    22.040   8.4886      ?      ? 
1 1 1   11   33   33 o   30.500   8.2689   0.0000   0.0000  ?   ?    11.843   5.1703  ?   ?    30.500   8.2689      ?      ? 
1 1 1   11   33   34 o   22.076   9.0384   0.0000   0.0000  ?   ?    5.1168   6.3588  ?   ?    22.076   9.0384      ?      ? 
1 1 1   11   33   35 o   23.570   10.509   0.0000   0.0000  ?   ?    4.8863   10.092  ?   ?    23.570   10.509      ?      ? 
1 1 1   11   33   36 o   16.970   8.2013   0.0000   0.0000  ?   ?   -5.1967   8.4557  ?   ?    16.970   8.2013      ?      ? 
1 1 1   11   34    0 o  212.469   2.9263  453.323   11.041  454.984   21.215  452.707   12.930  212.476   4.9984  212.461   3.0443 0.000000 0.000000 
1 1 1   11   34    1 o   34.624   3.5483   12.038   2.4470   13.349   3.6638   10.984   3.2877   36.308   5.0454   32.940   4.9905 3.368526 7.096544 
1 1 1   11   34    2 o  169.027   1.5441  286.143   5.1931  284.132   6.9869  288.626   7.7626  168.383   2.0747  169.671   2.2876 -1.287476 3.088256 
1 1 1   11   34    3 o  122.766   1.5540  151.319   3.8037  154.507   5.2101  147.682   5.5659  124.165   2.0980  121.366   2.2930 2.799126 3.108016 
1 1 1   11   34    4 o   61.632   2.2387   38.197   2.7570   38.769   3.8368   37.586   3.9644   62.117   3.0884   61.148   3.2417 0.9691772 4.477323 
1 1 1   11   34    5 o  160.150   1.4582  257.025   4.6705  257.559   6.6362  256.501   6.5744  160.314   2.0698  159.987   2.0547 0.3270416 2.916446 
1 1 1   11   34    6 o  162.500   1.8608  266.696   5.5586  260.633   10.033  269.381   6.6770  161.044   3.1151  163.955   2.0362 -2.911469 3.721541 
1 1 1   11   34    7 o   42.343   3.0897   17.198   2.5263   21.678   4.3142   14.861   3.1165   46.301   4.6589   38.386   4.0595 7.914413 6.179371 
1 1 1   11   34    8 o  200.764   2.7731  403.931   8.7009  410.230   20.104  402.479   9.6517  201.216   4.9956  200.311   2.4092 0.9050293 5.546159 
1 1 1   11   34    9 o  128.579   2.4732  167.016   5.5511  165.217   10.929  167.642   6.4443  127.901   4.2724  129.258   2.4928 -1.356415 4.946483 
1 1 1   11   34   10 o  151.679   2.3758  223.563   6.1602  247.087   12.852  216.546   7.0191  156.441   4.1075  146.917   2.3888 9.524277 4.751584 
1 1 1   11   34   11 o  161.282   2.0306  261.995   6.2595  259.385   10.507  263.431   7.7935  160.539   3.2724  162.024   2.4050 -1.485565 4.061118 
1 1 1   11   34   12 o   57.623   3.4380   32.152   3.7831   38.976   6.6209   28.843   4.6097   61.861   5.3515   53.385   4.3174 8.475750 6.875927 
1 1 1   11   34   13 o   45.032   4.5513   22.460   3.6528   17.217   6.0763   25.428   4.5709   40.006   7.8747   50.057   4.5657 -10.05097 9.102530 
1 1 1   11   34   14 o   60.315   3.3986   35.854   3.9220   41.097   6.7739   33.210   4.8103   63.398   5.3424   57.231   4.2025 6.166687 6.797196 
1 1 1   11   34   15 o   98.709   2.3178   97.482   4.3334  100.998   7.4950   95.716   5.3110   99.894   3.7515   97.524   2.7229 2.370399 4.635511 
1 1 1   11   34   16 o   36.569   5.9695   18.238   4.4249   3.4236   8.9569   23.021   5.0893   25.767   10.662   47.372   5.3717 -21.60457 11.93910 
1 1 1   11   34   17 o   82.592   2.6985   69.839   4.4067   63.146   6.5380   75.410   5.9653   78.828   4.1470   86.355   3.4539 -7.526863 5.396943 
1 1 1   11   34   18 o   78.469   3.3519   62.691   5.2380   59.834   7.0312   66.254   7.8518   76.524   4.5941   80.415   4.8821 -3.890266 6.703737 
1 1 1   11   34   19 o   29.622   5.6415   10.205   3.4727   6.6566   5.8674   12.118   4.3084   25.751   9.1018   33.494   6.6682 -7.742502 11.28304 
1 1 1   11   34   20 o   48.376   4.3831   27.172   3.6533   17.860   6.0293   32.574   4.5923   40.247   7.7676   56.506   4.0636 -16.25851 8.766296 
1 1 1   11   34   21 o   19.612   5.4226   2.4414   3.3715  -3.1171   5.8505   5.2053   4.1255   16.773   7.6801   22.450   7.6573 -5.677383 10.84522 
1 1 1   11   34   22 o   63.405   3.3982   41.948   4.1587   39.574   6.7172   43.424   5.2957   61.653   5.4475   65.156   4.0639 -3.502224 6.796387 
1 1 1   11   34   23 o   30.386   5.9900   10.321   3.9508   15.012   5.8247   6.3233   5.3767   36.221   8.2261   24.551   8.7093 11.67032 11.98001 
1 1 1   11   34   24 o   40.260   6.8563   18.803   5.1564   20.253   9.2690   18.153   6.2052   40.444   11.119   40.077   8.0249 0.3670158 13.71262 
1 1 1   11   34   25 o   33.097   6.2635   13.873   4.3819   7.9033   7.6333   16.807   5.3514   27.339   10.283   38.854   7.1547 -11.51557 12.52709 
1 1 1   11   34   26 o   45.787   6.1393   24.110   5.3354   27.550   8.4786   21.855   6.8651   48.138   9.1372   43.435   8.2022 4.703423 12.27863 
1 1 1   11   34   27 o   19.052   6.0279  -2.2256   4.6193   3.9793   7.6676  -5.7605   5.7874   23.269   9.7606   14.835   7.0764 8.433662 12.05589 
1 1 1   11   34   28 o   46.109   5.4451   23.270   4.4499   27.389   8.3986   21.662   5.2469   47.436   9.1802   44.781   5.8584 2.654457 10.89021 
1 1 1   11   34   29 o   40.557   6.7141   20.909   5.2545   20.259   8.4962   21.312   6.6866   38.897   10.624   42.217   8.2122 -3.320747 13.42820 
1 1 1   11   34   30 o   16.873   5.5600  -2.2974   4.2668  -5.7326   8.0974  -0.9770   5.0204   17.613   8.3939   16.134   7.2937 1.478342 11.12005 
1 1 1   11   34   31 o   33.402   6.7300   14.941   4.4631   15.121   8.6122   14.874   5.2185   31.907   11.051   34.898   7.6841 -2.991629 13.46009 
1 1 1   11   34   32 o   33.149   7.8951   0.0000   0.0000  ?   ?    13.673   5.1667  ?   ?    33.149   7.8951      ?      ? 
1 1 1   11   34   33 o   16.517   7.7794   0.0000   0.0000  ?   ?   -3.7626   6.7267  ?   ?    16.517   7.7794      ?      ? 
1 1 1   11   34   34 o   23.848   9.2425   0.0000   0.0000  ?   ?    7.1534   6.3009  ?   ?    23.848   9.2425      ?      ? 
1 1 1   11   34   35 o   20.953   9.4845   0.0000   0.0000  ?   ?    3.8495   8.5165  ?   ?    20.953   9.4845      ?      ? 
1 1 1   11   35    0 o  145.592   2.3160  213.918   6.6690  220.844   8.9130  205.107   10.052  148.337   3.0071  142.847   3.5233 0.000000 0.000000 
1 1 1   11   35    1 f   18.797   5.2099   2.2240   2.8702   3.1246   3.7599   0.9661   4.4435   19.558   7.2444   18.036   7.4895 1.522278 10.41982 
1 1 1   11   35    2 o  144.227   1.5388  208.421   4.4183  209.884   6.5814  207.221   5.9613  144.670   2.2746  143.784   2.0730 0.8864136 3.077543 
1 1 1   11   35    3 o   60.343   2.3266   36.648   2.8004   36.362   4.1035   36.897   3.8313   60.109   3.4134   60.577   3.1623 -0.4682655 4.653163 
1 1 1   11   35    4 o   32.954   3.6021   11.001   2.3696   10.768   3.2401   11.267   3.4746   32.592   4.9707   33.315   5.2146 -0.7238083 7.204197 
1 1 1   11   35    5 f  109.829   1.5667  121.010   3.4390  115.843   4.8604  126.191   4.8667  107.474   2.2612  112.185   2.1690 -4.710251 3.133311 
1 1 1   11   35    6 o   19.174   5.4909   1.2142   2.9798   3.8795   5.7308   0.2266   3.4885   22.941   8.8302   15.408   6.5289 7.532993 10.98174 
1 1 1   11   35    7 o  106.519   1.6326  113.199   3.3568  116.225   5.5592  111.462   4.2112  107.590   2.5835  105.448   1.9968 2.142174 3.265211 
1 1 1   11   35    8 o   65.432   3.5051   45.414   4.0403   39.247   7.5433   47.895   4.7845   61.921   6.0911   68.942   3.4699 -7.021328 7.010126 
1 1 1   11   35    9 o   83.491   2.8954   70.594   4.8178   69.246   7.0772   71.758   6.5770   82.704   4.2786   84.278   3.9020 -1.573380 5.790717 
1 1 1   11   35   10 o   39.561   4.9524   16.478   3.7691   16.314   5.8366   16.595   4.9365   38.932   7.7709   40.190   6.1414 -1.257805 9.904746 
1 1 1   11   35   11 o   27.842   5.7389   7.2749   3.5450   13.170   5.7034   3.5634   4.5254   34.699   8.3148   20.986   7.9124 13.71227 11.47789 
1 1 1   11   35   12 o   33.993   5.6792   12.119   3.7261   15.368   6.0831   10.168   4.7139   37.442   8.3399   30.543   7.7110 6.899240 11.35838 
1 1 1   11   35   13 o   46.826   4.0648   21.867   3.7440   28.122   5.8878   17.621   4.8510   52.301   5.6288   41.351   5.8656 10.94991 8.129499 
1 1 1   11   35   14 o   58.985   3.4455   34.575   3.9586   39.774   6.5369   31.564   4.9744   62.291   5.2471   55.678   4.4671 6.612370 6.891092 
1 1 1   11   35   15 o   73.207   2.9549   54.158   4.2790   56.764   6.6193   52.287   5.6083   74.633   4.4345   71.781   3.9066 2.852730 5.909855 
1 1 1   11   35   16 o   47.209   6.3135   26.112   4.1107   22.070   10.534   26.838   4.4647   43.119   11.854   51.300   4.3516 -8.181049 12.62701 
1 1 1   11   35   17 o  114.076   2.2208  130.641   4.8652  134.727   8.1578  128.385   6.0611  115.288   3.5380  112.864   2.6851 2.423752 4.441571 
1 1 1   11   35   18 o   61.835   3.1215   38.563   3.7051   41.216   6.2637   37.136   4.5952   63.261   4.9507   60.409   3.8034 2.851868 6.243077 
1 1 1   11   35   19 o   52.481   3.6363   27.276   3.6490   32.983   6.3604   24.476   4.4552   56.192   5.6595   48.771   4.5675 7.421219 7.272696 
1 1 1   11   35   20 o   40.137   4.9669   17.565   3.7860   16.811   5.9932   18.065   4.8840   38.747   8.0063   41.527   5.8805 -2.780197 9.933792 
1 1 1   11   35   21 f   61.107   3.2200   38.199   3.8670   40.331   6.1257   36.786   4.9861   62.358   4.9118   59.857   4.1651 2.501183 6.439954 
1 1 1   11   35   22 o   28.435   6.4713   9.2347   4.2195   7.7626   6.0228   10.654   5.9133   26.598   9.2388   30.271   9.0640 -3.673573 12.94264 
1 1 1   11   35   23 o   66.985   4.1060   46.239   5.2833   51.188   8.9673   43.607   6.5388   69.250   6.4746   64.721   5.0515 4.528442 8.212083 
1 1 1   11   35   24 o   19.404   7.9237   0.0000   0.0000  ?   ?    2.3913   4.8744  ?   ?    19.404   7.9237      ?      ? 
1 1 1   11   35   25 o   38.472   6.5764   16.590   4.8133   24.030   8.4262   12.987   5.8643   44.117   9.8071   32.828   8.7645 11.28886 13.15281 
1 1 1   11   35   26 o   23.553   6.7751   1.2111   4.3689   13.121   9.5144  -1.9712   4.9181   31.550   11.546   15.555   7.0923 15.99470 13.55028 
1 1 1   11   35   27 o   18.250   7.6641   0.0000   0.0000  ?   ?    1.7152   4.7364  ?   ?    18.250   7.6641      ?      ? 
1 1 1   11   35   28 o   29.199   6.5808   11.527   4.4026   6.0519   9.3335   13.094   4.9929   25.260   10.690   33.138   7.6777 -7.878302 13.16160 
1 1 1   11   35   29 o   38.877   6.7332   19.165   4.5597   20.649   10.013   18.776   5.1214   36.777   11.928   40.976   6.2493 -4.198853 13.46631 
1 1 1   11   35   30 o   24.713   6.9758   6.4798   4.3767   10.241   9.9223   5.5712   4.8767   27.376   11.263   22.050   8.2338 5.325806 13.95168 
1 1 1   11   35   31 o   30.712   8.0847   0.0000   0.0000  ?   ?    11.914   5.0342  ?   ?    30.712   8.0847      ?      ? 
1 1 1   11   35   32 o   24.434   8.2674   0.0000   0.0000  ?   ?    7.5632   4.8089  ?   ?    24.434   8.2674      ?      ? 
1 1 1   11   35   33 o   21.770   9.0283   0.0000   0.0000  ?   ?    4.9373   6.4440  ?   ?    21.770   9.0283      ?      ? 
1 1 1   11   36    0 o  113.488   2.1909  129.033   4.9522  135.831   7.3251  123.310   6.7209  116.226   3.1564  110.750   3.0393 0.000000 0.000000 
1 1 1   11   36    1 o   53.015   2.9084   29.627   2.9523   35.238   3.9254   22.320   4.4798   59.144   3.3185   46.887   4.7772 12.25671 5.816760 
1 1 1   11   36    2 o   51.890   2.5481   27.245   2.6362   28.819   3.6633   25.554   3.7967   53.471   3.4254   50.309   3.7733 3.162579 5.096247 
1 1 1   11   36    3 o   26.524   4.5832   7.5238   2.4575   5.3490   3.4545   9.7520   3.4967   22.683   6.9554   30.366   5.9704 -7.682365 9.166389 
1 1 1   11   36    4 o   46.687   2.8283   22.500   2.5797   17.578   3.7331   26.998   3.5690   41.631   4.4835   51.743   3.4488 -10.11177 5.656520 
1 1 1   11   36    5 o  115.308   1.6901  134.193   3.8225  129.934   5.9732  137.147   4.9745  113.701   2.6267  116.916   2.1274 -3.214676 3.380156 
1 1 1   11   36    6 o   65.464   2.8797   45.374   3.2799   39.282   6.2498   47.690   3.8531   62.076   5.0340   68.852   2.7981 -6.775684 5.759399 
1 1 1   11   36    7 o   86.353   2.2021   74.733   3.7906   70.207   5.1116   80.264   5.6501   83.476   3.0617   89.231   3.1660 -5.755447 4.404269 
1 1 1   11   36    8 o   30.028   5.7041   10.012   3.5241   8.0394   5.4138   11.463   4.6424   27.524   8.7554   32.531   7.3135 -5.007036 11.40814 
1 1 1   11   36    9 o   23.685   6.1293   4.8180   3.9212   7.2477   5.4549   2.2201   5.6406   26.460   8.8051   20.911   8.5288 5.549116 12.25850 
1 1 1   11   36   10 o   67.692   2.8849   46.766   3.7667   45.472   6.1573   47.540   4.7615   66.802   4.6086   68.581   3.4715 -1.778854 5.769747 
1 1 1   11   36   11 o   19.611   5.4040   1.9461   3.3907  -3.1478   5.4069   5.2478   4.3530   16.234   7.4124   22.989   7.8657 -6.754843 10.80798 
1 1 1   11   36   12 o   49.369   3.8989   25.600   3.6985   22.992   5.9466   27.246   4.7231   47.056   6.3187   51.682   4.5694 -4.625511 7.797760 
1 1 1   11   36   13 o   61.591   3.1036   38.404   3.6484   39.625   6.1978   37.757   4.5133   62.161   4.9853   61.020   3.6982 1.140759 6.207250 
1 1 1   11   36   14 o   72.058   2.8891   52.684   3.9643   53.399   6.7394   52.305   4.9021   72.239   4.6646   71.877   3.4101 0.3623123 5.778205 
1 1 1   11   36   15 o   67.945   4.3007   47.563   4.3240   48.822   10.639   47.314   4.7325   67.563   7.8734   68.327   3.4631 -0.7645798 8.601423 
1 1 1   11   36   16 o   15.115   4.8814  -4.4215   3.1949   1.0768   5.4384  -7.3191   3.9479   19.290   8.1618   10.941   5.3570 8.349602 9.762806 
1 1 1   11   36   17 o   87.220   2.7370   77.596   4.7700   76.171   6.5810   79.173   6.9235   86.406   3.8082   88.034   3.9323 -1.628029 5.474078 
1 1 1   11   36   18 o   35.653   5.3613   14.864   3.7862   8.6403   5.7095   19.749   5.0584   27.868   9.0042   43.439   5.8224 -15.57124 10.72265 
1 1 1   11   36   19 o   77.869   2.8055   62.406   4.2192   60.827   6.8745   63.360   5.3440   76.826   4.4740   78.911   3.3861 -2.084702 5.610952 
1 1 1   11   36   20 o   52.762   4.1571   29.830   4.2995   23.908   6.1819   35.379   5.9837   47.280   6.5376   58.244   5.1368 -10.96364 8.314229 
1 1 1   11   36   21 o   90.728   2.8607   85.155   5.1435   76.370   7.5186   92.882   7.0517   86.104   4.3660   95.352   3.6978 -9.247993 5.721495 
1 1 1   11   36   22 o   56.849   4.3942   35.778   4.3615   31.643   8.2182   37.399   5.1460   53.515   7.6784   60.183   4.2753 -6.668224 8.788392 
1 1 1   11   36   23 f   80.217   3.6888   0.0000   0.0000  ?   ?    66.132   5.9181  ?   ?    80.217   3.6888      ?      ? 
1 1 1   11   36   24 o   46.843   5.7295   24.665   5.0686   28.469   8.4850   22.555   6.3202   48.625   9.0626   45.062   7.0127 3.562080 11.45903 
1 1 1   11   36   25 o   43.366   6.3157   26.594   5.4837   10.455   9.0459   35.971   6.8951   29.110   11.124   57.622   5.9831 -28.51193 12.63135 
1 1 1   11   36   26 o   21.243   6.3301   3.1998   4.4042  -1.8161   9.1754   4.7015   5.0204   20.843   9.5747   21.643   8.2827 -0.7999630 12.66012 
1 1 1   11   36   27 o   21.309   6.3867   2.9895   4.3141   5.0729   8.1272   2.1721   5.0904   23.747   10.009   18.870   7.9359 4.876249 12.77336 
1 1 1   11   36   28 o   48.458   5.3252   24.452   4.6786   36.344   9.2853   20.405   5.4164   54.374   8.5384   42.542   6.3660 11.83199 10.65032 
1 1 1   11   36   29 o   15.571   5.2925  -5.1123   4.4144  -9.1944   8.5582  -3.6325   5.1528   16.633   8.0893   14.510   6.8267 2.122487 10.58492 
1 1 1   11   36   30 o   64.668   4.4062   0.0000   0.0000  ?   ?    44.591   5.6989  ?   ?    64.668   4.4062      ?      ? 
1 1 1   11   36   31 o   18.888   7.9150   0.0000   0.0000  ?   ?    2.7231   5.0336  ?   ?    18.888   7.9150      ?      ? 
1 1 1   11   36   32 o   47.900   7.1807   0.0000   0.0000  ?   ?    27.528   6.8791  ?   ?    47.900   7.1807      ?      ? 
1 1 1   11   37    0 o   17.477   6.2079   0.3773   3.5698   10.060   5.5607  -6.4102   4.6558   26.371   10.766   8.5833   6.1845 0.000000 0.000000 
1 1 1   11   37    1 o   18.644   5.1620   2.3509   2.8031   3.1121   3.6482   1.2540   4.3794   19.230   7.1334   18.059   7.4631 1.171375 10.32391 
1 1 1   11   37    2 o   75.469   1.9637   57.353   2.9632   56.757   4.2280   57.928   4.1541   75.076   2.8158   75.861   2.7380 -0.7848663 3.927488 
1 1 1   11   37    3 o   57.593   2.2541   33.446   2.5950   32.852   3.6001   34.088   3.7440   57.066   3.1543   58.120   3.2209 -1.053333 4.508218 
1 1 1   11   37    4 o   84.637   1.7139   72.115   2.8967   68.224   4.1263   75.896   4.0674   82.368   2.5048   86.907   2.3401 -4.538536 3.427818 
1 1 1   11   37    5 o   37.650   3.2978   14.489   2.4577   17.166   3.5273   11.964   3.4262   41.093   4.2919   34.206   5.0082 6.887402 6.595599 
1 1 1   11   37    6 o   81.781   2.4300   69.714   3.3850   63.499   6.7558   71.797   3.9114   79.034   4.2740   84.528   2.3136 -5.494156 4.860011 
1 1 1   11   37    7 o   22.446   5.3222   4.9345   2.8769   3.3111   4.0275   6.6256   4.1107   19.964   7.4772   24.928   7.5761 -4.963457 10.64450 
1 1 1   11   37    8 o  174.654   2.4045   0.0000   0.0000  ?   ?   306.733   8.3993  ?   ?   174.654   2.4045      ?      ? 
1 1 1   11   37    9 o   39.270   4.5044   15.427   3.3738   21.183   5.5085   11.972   4.2679   45.189   6.0949   33.351   6.6341 11.83880 9.008763 
1 1 1   11   37   10 o  108.457   2.1556  116.210   4.5057  128.232   7.6017  109.699   5.5943  112.570   3.3764  104.345   2.6806 8.224129 4.311178 
1 1 1   11   37   11 o   51.274   3.5550   25.969   3.5591   31.970   5.8637   22.469   4.4784   55.719   5.2619   46.829   4.7816 8.889767 7.109910 
1 1 1   11   37   12 o   50.728   3.7130   26.416   3.5936   26.899   6.0841   26.156   4.4535   50.857   5.9815   50.598   4.4008 0.2589760 7.426032 
1 1 1   11   37   13 o   57.588   3.3060   34.736   3.6497   31.413   5.9145   36.779   4.6380   55.078   5.3692   60.097   3.8587 -5.019272 6.611990 
1 1 1   11   37   14 o   29.019   5.6293   9.5460   3.2936   8.7299   5.5608   9.9869   4.0877   27.955   8.8715   30.083   6.9320 -2.127209 11.25864 
1 1 1   11   37   15 o   54.090   5.4024   31.039   4.2552   33.264   10.229   30.574   4.6792   53.578   9.9189   54.603   4.2848 -1.024845 10.80483 
1 1 1   11   37   16 o   56.384   3.2552   31.125   3.5338   38.799   6.0774   27.206   4.3435   61.244   4.9616   51.523   4.2151 9.720940 6.510339 
1 1 1   11   37   17 o   36.386   6.6424   17.604   5.1694   21.341   6.0046   6.9041   10.160   44.637   6.7261   28.136   11.456 16.50105 13.28489 
1 1 1   11   37   18 o   38.423   5.4904   16.740   4.1577   9.9031   5.7764   24.089   5.9892   29.268   8.9981   47.579   6.2940 -18.31053 10.98090 
1 1 1   11   37   19 o   21.828   6.3835   0.8991   4.3110   7.6099   7.9259  -1.9204   5.1374   27.387   10.428   16.268   7.3650 11.11835 12.76695 
1 1 1   11   37   20 o   19.073   5.8152   0.8410   3.9933  -4.5281   7.6029   2.8864   4.6927   18.363   8.5436   19.784   7.8914 -1.420723 11.63039 
1 1 1   11   37   21 o   28.480   6.6793   9.1517   4.0707   10.552   8.0409   8.6692   4.7203   29.640   10.637   27.320   8.0813 2.320541 13.35862 
1 1 1   11   37   22 o   40.372   6.1297   17.804   4.6599   27.050   8.0440   13.134   5.7169   47.698   8.7595   33.046   8.5769 14.65141 12.25940 
1 1 1   11   37   23 o   14.925   6.9055   0.0000   0.0000  ?   ?   -2.8186   4.8796  ?   ?    14.925   6.9055      ?      ? 
1 1 1   11   37   24 o   17.311   5.6384  -1.9609   4.2053  -3.7337   7.7282  -1.2152   5.0123   18.438   8.5920   16.185   7.3038 2.252645 11.27687 
1 1 1   11   37   25 o   21.996   6.5902   1.9757   4.1715   9.0486   9.1123   0.1004   4.6921   27.390   10.970   16.603   7.3070 10.78715 13.18043 
1 1 1   11   37   26 f   24.672   6.4563   7.4551   4.1874   4.4820   8.0961   8.5409   4.8927   23.107   9.8739   26.237   8.3211 -3.130167 12.91259 
1 1 1   11   37   27 o   48.356   5.1879   24.122   4.5028   36.114   9.1040   20.239   5.1809   54.212   8.3966   42.499   6.0953 11.71346 10.37576 
1 1 1   11   37   28 o   18.590   5.5940   1.0017   4.1648 -11.7010   8.2833   5.2993   4.8180   15.531   7.6502   21.649   8.1637 -6.118169 11.18801 
1 1 1   11   37   29 o   39.402   6.7740   21.644   4.7561   19.775   10.415   22.137   5.3461   34.472   12.132   44.331   6.0297 -9.858997 13.54804 
1 1 1   11   37   30 o   17.852   7.7614   0.0000   0.0000  ?   ?    1.4092   5.1638  ?   ?    17.852   7.7614      ?      ? 
1 1 1   11   37   31 o   18.184   7.6705   0.0000   0.0000  ?   ?    2.5895   4.7796  ?   ?    18.184   7.6705      ?      ? 
1 1 1   11   38    0 o   94.774   3.5550   92.583   5.6927   93.415   6.5441   89.996   11.542   96.191   3.4110   93.357   6.2384 0.000000 0.000000 
1 1 1   11   38    1 o  100.993   1.9873  104.873   3.8106  109.940   4.7661   95.898   6.3440  104.578   2.2787   97.407   3.2564 7.171089 3.974556 
1 1 1   11   38    2 o   83.086   1.8578   69.067   3.0744   64.803   4.1245   74.398   4.6118   80.231   2.5704   85.940   2.6832 -5.708633 3.715695 
1 1 1   11   38    3 o   29.042   4.4126   9.0812   2.4779   9.1076   3.3572   9.0496   3.6724   29.160   5.9625   28.924   6.5064 0.2363701 8.825173 
1 1 1   11   38    4 o   64.148   2.1676   41.552   2.7619   41.550   3.6969   41.555   4.1549   64.182   2.8800   64.113   3.2403 0.6994629E-01 4.335217 
1 1 1   11   38    5 o   32.965   3.7526   11.386   2.4071   12.010   3.3125   10.688   3.5038   34.234   4.8380   31.696   5.7379 2.538265 7.505281 
1 1 1   11   38    6 o   98.423   1.8944   97.563   3.6602   97.892   5.7583   97.340   4.7413   98.491   2.9233   98.355   2.4103 0.1355820 3.788797 
1 1 1   11   38    7 o   21.433   4.7970   4.6967   2.6365   7.4752   3.3261  -0.0001   4.3246   26.258   6.3860   16.608   7.1597 9.650118 9.593918 
1 1 1   11   38    8 o   45.387   4.3886   20.007   3.6063   34.712   6.0028   11.703   4.5110   58.051   5.1703   32.722   7.0927 25.32952 8.777115 
1 1 1   11   38    9 o   80.211   2.6320   65.757   4.1734   62.857   6.3213   67.998   5.5565   78.524   4.0251   81.898   3.3923 -3.374146 5.263940 
1 1 1   11   38   10 o   24.666   4.8766   5.0268   3.4161  -4.3804   5.0043   13.236   4.6747   14.562   6.8243   34.770   6.9680 -20.20811 9.753187 
1 1 1   11   38   11 o   77.498   2.9264   63.387   4.3885   49.108   6.5289   75.155   5.9273   69.012   4.7303   85.985   3.4467 -16.97312 5.852824 
1 1 1   11   38   12 o   42.986   4.2946   19.477   3.6226   19.105   5.6567   19.735   4.7167   42.423   6.6670   43.549   5.4154 -1.125469 8.589241 
1 1 1   11   38   13 o   82.223   2.7491   69.364   4.4711   66.443   6.7594   71.637   5.9617   80.537   4.1964   83.909   3.5525 -3.371628 5.498221 
1 1 1   11   38   14 o   49.262   3.8902   25.082   3.7957   27.445   5.8755   23.390   4.9727   51.133   5.7453   47.391   5.2465 3.742065 7.780400 
1 1 1   11   38   15 o   46.528   4.6265   23.217   4.2752   20.122   6.0109   26.387   6.0819   43.181   6.9602   49.876   6.0971 -6.694794 9.253020 
1 1 1   11   38   16 o   34.780   7.3151   13.725   4.9306   12.870   5.6638   16.403   10.020   33.405   8.4635   36.154   11.934 -2.749386 14.63019 
1 1 1   11   38   17 o   54.345   3.5830   30.138   3.8172   33.827   6.1584   27.836   4.8643   56.838   5.4176   51.852   4.6906 4.985195 7.165977 
1 1 1   11   38   18 o   17.721   5.2246  -1.6105   3.4672   5.3042   5.2591  -6.9263   4.6112   23.089   8.5647   12.353   5.9858 10.73629 10.44911 
1 1 1   11   38   19 f   16.337   5.2868  -2.4821   3.9091  -8.2838   6.9868   0.1617   4.7164   15.677   7.5487   16.997   7.4040 -1.320195 10.57359 
1 1 1   11   38   20 o   49.793   5.2224   29.296   4.6369   23.424   7.6971   32.642   5.8093   44.100   9.0382   55.487   5.2349 -11.38715 10.44472 
1 1 1   11   38   21 o   24.465   6.5433   5.7964   4.1043   9.0976   7.4659   4.3666   4.9134   27.618   10.213   21.312   8.1829 6.306395 13.08652 
1 1 1   11   38   22 o   83.957   3.6096   0.0000   0.0000  ?   ?    72.665   6.0610  ?   ?    83.957   3.6096      ?      ? 
1 1 1   11   38   23 o   68.257   4.0933   50.464   4.8117   50.780   9.5658   50.357   5.5674   66.979   7.1410   69.536   4.0032 -2.557007 8.186536 
1 1 1   11   38   24 o   64.198   4.5041   46.803   5.5105   42.526   8.9570   49.407   6.9899   60.643   7.3851   67.754   5.1583 -7.110569 9.008172 
1 1 1   11   38   25 o   19.674   5.9969  -0.1450   4.0192   7.7941   7.4975  -3.3464   4.7610   25.258   10.006   14.091   6.6128 11.16754 11.99384 
1 1 1   11   38   26 o   50.819   5.3817   32.444   4.3931   26.877   8.5157   34.463   5.1282   44.815   9.7718   56.823   4.5124 -12.00790 10.76331 
1 1 1   11   38   27 o   40.994   6.3652   18.528   4.3778   29.536   9.5158   15.573   4.9306   45.847   10.584   36.141   7.0736 9.705837 12.73047 
1 1 1   11   38   28 o   27.434   6.9704   9.3383   4.3382   13.787   8.8674   7.9384   4.9741   29.960   11.120   24.908   8.4081 5.051468 13.94072 
1 1 1   11   38   29 o   32.923   7.0333   12.628   4.3706   22.985   9.3264   9.7132   4.9475   38.530   11.347   27.316   8.3134 11.21390 14.06668 
1 1 1   11   38   30 o   21.435   8.3557   0.0000   0.0000  ?   ?    5.8050   5.1652  ?   ?    21.435   8.3557      ?      ? 
1 1 1   11   39    0 o   13.171   6.1397  -0.1063   3.9026   1.5341   4.5929  -4.3670   7.4019   13.534   8.4684   12.807   8.8921 0.000000 0.000000 
1 1 1   11   39    1 o   55.490   2.3158   31.219   2.5677   30.375   3.6763   32.024   3.5880   54.738   3.3581   56.241   3.1898 -1.503445 4.631580 
1 1 1   11   39    2 o   21.555   4.7543   4.9227   2.2719   4.6619   3.2519   5.1714   3.1755   21.121   6.7925   21.990   6.6539 -0.8689804 9.508518 
1 1 1   11   39    3 o   52.392   2.4231   27.856   2.5387   28.462   3.6011   27.258   3.5795   52.964   3.3996   51.820   3.4538 1.144138 4.846261 
1 1 1   11   39    4 o   38.343   3.1653   15.104   2.4225   14.018   3.4234   16.194   3.4286   36.925   4.6356   39.761   4.3114 -2.835991 6.330633 
1 1 1   11   39    5 o   26.727   4.3078   7.8365   2.2734   9.7165   3.2040   5.9301   3.2264   30.130   5.5229   23.324   6.6125 6.805727 8.615509 
1 1 1   11   39    6 o   59.526   3.1399   36.595   3.1084   36.030   6.5280   36.761   3.5349   58.779   5.5530   60.272   2.9325 -1.493176 6.279723 
1 1 1   11   39    7 o   25.822   5.7310   6.7219   3.2473   10.100   5.4035   4.8119   4.0629   29.819   8.5911   21.825   7.5875 7.994329 11.46194 
1 1 1   11   39    8 o   28.659   6.1071   9.1594   3.8361   11.239   5.5411   7.2456   5.3161   31.406   8.5807   25.912   8.6924 5.494598 12.21417 
1 1 1   11   39    9 o   16.570   5.1155  -1.0830   3.2304   1.8901   5.0003  -3.2128   4.2322   19.371   7.9869   13.769   6.3940 5.601895 10.23102 
1 1 1   11   39   10 o   65.408   2.9286   44.077   3.7025   42.855   6.0164   44.822   4.6974   64.462   4.6667   66.354   3.5397 -1.892494 5.857214 
1 1 1   11   39   11 o   46.060   3.8256   21.521   3.3592   24.408   5.8289   20.085   4.1104   48.045   6.0662   44.076   4.6629 3.968945 7.651189 
1 1 1   11   39   12 o  107.733   2.2753  118.135   4.6143  117.697   7.9961  118.353   5.6499  107.277   3.7268  108.189   2.6111 -0.9121246 4.550538 
1 1 1   11   39   13 o   73.900   2.8451   55.794   4.1116   57.112   6.5680   54.944   5.2725   74.426   4.4125   73.373   3.5929 1.052628 5.690243 
1 1 1   11   39   14 o   36.540   6.5662   15.523   4.3216   14.720   9.3043   15.743   4.8799   34.606   11.500   38.474   6.3419 -3.868237 13.13242 
1 1 1   11   39   15 o   49.220   4.0427   26.341   3.8022   22.287   6.0403   29.002   4.8932   45.538   6.6322   52.901   4.6248 -7.363106 8.085471 
1 1 1   11   39   16 o   16.618   5.3817  -3.9485   4.2834   0.6192   5.6792  -9.9748   6.5233   18.848   8.1660   14.389   7.0121 4.459101 10.76347 
1 1 1   11   39   17 o   21.392   6.2358   2.7202   3.8077   5.5914   7.6435   1.7725   4.3914   24.765   9.9933   18.019   7.4617 6.746130 12.47168 
1 1 1   11   39   18 o   21.362   6.3609   1.5599   4.5378   6.7656   7.5900  -1.3358   5.6608   25.550   10.085   17.173   7.7550 8.377714 12.72179 
1 1 1   11   39   19 o   53.073   5.0609   32.512   4.3985   29.701   8.6508   33.492   5.1080   49.592   9.0584   56.555   4.5160 -6.963116 10.12175 
1 1 1   11   39   20 o   27.638   6.8047   8.0380   4.1570   13.180   8.2370   6.2808   4.8152   31.672   10.820   23.604   8.2549 8.067808 13.60940 
1 1 1   11   39   21 o   38.352   6.0590   17.158   4.2332   20.133   7.7799   15.907   5.0454   39.534   9.8613   37.170   7.0426 2.364441 12.11795 
1 1 1   11   39   22 o   40.872   6.0357   0.0000   0.0000  ?   ?    18.420   4.9338  ?   ?    40.872   6.0357      ?      ? 
1 1 1   11   39   23 o   26.735   6.8915   8.2688   4.1867   12.088   8.8965   7.1822   4.7450   29.203   11.069   24.266   8.2122 4.937096 13.78303 
1 1 1   11   39   24 o   68.799   4.0741   47.711   4.8030   62.610   10.226   43.494   5.4404   73.513   6.9552   64.085   4.2447 9.427711 8.148164 
1 1 1   11   39   25 o   34.404   6.5668   14.665   4.2423   18.990   8.1940   13.081   4.9586   36.265   10.622   32.544   7.7241 3.721077 13.13352 
1 1 1   11   39   26 o   48.799   5.8400   28.817   4.4483   30.509   9.6343   28.358   5.0148   46.441   10.602   51.157   4.9014 -4.716434 11.67999 
1 1 1   11   39   27 o   38.246   6.5439   18.278   4.3683   22.593   9.1185   16.992   4.9765   38.617   11.171   37.875   6.8183 0.7416954 13.08778 
1 1 1   11   39   28 o   20.791   6.3550   3.1143   4.2256   7.0146   8.5710   1.8619   4.8569   23.894   10.183   17.688   7.6059 6.205812 12.71009 
1 1 1   11   40    0 o   28.266   6.1448   10.441   3.0075   9.6438   4.8250   10.948   3.8461   26.132   9.8867   30.400   7.2998 0.000000 0.000000 
1 1 1   11   40    1 o   54.838   2.3150   30.642   2.5261   27.347   3.5931   33.862   3.5520   51.864   3.4640   57.813   3.0720 -5.948975 4.629924 
1 1 1   11   40    2 o   70.639   1.9636   50.431   2.7739   51.364   3.9438   49.517   3.9022   71.288   2.7661   69.989   2.7877 1.298836 3.927156 
1 1 1   11   40    3 f   69.448   1.9989   48.766   2.7761   49.613   3.9592   47.948   3.8934   70.041   2.8264   68.856   2.8273 1.185463 3.997712 
1 1 1   11   40    4 o   73.524   2.1869   54.040   3.1190   57.925   5.1473   51.786   3.9208   75.475   3.4099   71.574   2.7390 3.900726 4.373774 
1 1 1   11   40    5 o   19.423   5.0675   3.0470   2.5436   5.0683   4.2367   1.9077   3.1807   22.254   7.7469   16.591   6.5348 5.662731 10.13500 
1 1 1   11   40    6 o   25.250   4.7555   7.2336   2.4586   5.7325   3.8737   8.2461   3.1815   23.022   7.4145   27.478   5.9568 -4.455858 9.510930 
1 1 1   11   40    7 o   28.641   6.1891   9.3695   3.9190   11.216   5.5859   7.5793   5.4996   31.099   8.6635   26.183   8.8411 4.915747 12.37829 
1 1 1   11   40    8 o   19.556   5.5401   2.2054   3.2594   4.5635   5.2433   0.7203   4.1610   22.331   8.4882   16.782   7.1218 5.549030 11.08010 
1 1 1   11   40    9 o   66.014   2.8863   45.519   3.6668   41.575   5.9083   47.990   4.6764   63.388   4.6605   68.641   3.4064 -5.253513 5.772683 
1 1 1   11   40   10 o   43.628   4.4676   21.195   3.4488   18.358   6.0274   22.576   4.2053   40.477   7.7223   46.778   4.4949 -6.300823 8.935220 
1 1 1   11   40   11 o   64.584   3.2328   41.508   4.0230   49.156   6.8638   37.505   4.9653   68.744   4.9923   60.424   4.1087 8.319248 6.465673 
1 1 1   11   40   12 o   31.044   5.6951   10.588   3.4841   13.603   5.7631   8.8506   4.3739   34.203   8.4607   27.886   7.6257 6.317085 11.39016 
1 1 1   11   40   13 o   67.707   3.3091   50.467   4.1931   36.978   6.5956   59.617   5.4322   59.105   5.5796   76.309   3.5594 -17.20407 6.618228 
1 1 1   11   40   14 o   44.307   4.3910   20.607   3.7930   23.727   6.2392   18.778   4.7771   46.638   6.6890   41.976   5.6903 4.661957 8.781943 
1 1 1   11   40   15 f   25.899   6.9400   7.3609   4.9665   6.0918   7.5065   8.3490   6.6235   24.980   9.9755   26.818   9.6511 -1.837940 13.87998 
1 1 1   11   40   16 o   22.902   5.9314   3.7386   4.4754  -7.0636   7.1772   10.611   5.7246   16.306   7.8025   29.497   8.9356 -13.19053 11.86273 
1 1 1   11   40   17 o   25.932   6.6736   7.6867   4.3695   7.8811   7.3844   7.5819   5.4203   26.368   10.058   25.497   8.7734 0.8707142 13.34711 
1 1 1   11   40   18 o   47.599   5.1403   22.785   4.3018   31.960   8.9192   20.004   4.9107   52.126   8.5554   43.072   5.7006 9.053944 10.28065 
1 1 1   11   40   19 o   23.590   6.5628   4.6569   3.9787   9.6238   8.1703   3.1129   4.5553   27.801   10.587   19.378   7.7580 8.423040 13.12563 
1 1 1   11   40   20 o   18.486   5.8073   0.6314   4.0827  -3.0698   7.9541   1.9552   4.7571   18.703   8.7159   18.269   7.6768 0.4339905 11.61464 
1 1 1   11   40   21 o   20.212   8.0118   0.0000   0.0000  ?   ?    3.9204   4.8092  ?   ?    20.212   8.0118      ?      ? 
1 1 1   11   40   22 o   23.273   6.1872   6.5853   4.0832   0.1020   8.6124   8.4652   4.6375   20.553   9.3749   25.993   8.0769 -5.439684 12.37435 
1 1 1   11   40   23 o   18.925   6.1668  -2.4916   5.1420   3.9336   8.6546  -5.9971   6.3926   22.676   9.9521   15.173   7.2851 7.502930 12.33357 
1 1 1   11   40   24 o   23.291   6.7003   5.2457   4.1992   9.4839   8.9878   4.0623   4.7494   26.481   10.778   20.101   7.9637 6.379629 13.40057 
1 1 1   11   40   25 o   52.086   5.0390   29.004   4.6932   39.544   9.3919   25.496   5.4181   56.325   8.3372   47.848   5.6619 8.477314 10.07800 
1 1 1   11   40   26 o   20.032   6.1393  -1.4703   4.0694   10.999   8.3642  -5.3373   4.6578   27.359   10.639   12.706   6.1291 14.65330 12.27856 
1 1 1   11   40   27 o   51.441   5.6005   33.445   4.5863   34.060   9.4216   33.254   5.2504   48.008   10.128   54.873   4.7841 -6.864914 11.20105 
1 1 1   11   41    0 o   75.363   2.6563   57.793   3.9805   60.237   5.7235   55.504   5.5396   76.923   3.7391   73.804   3.7738 0.000000 0.000000 
1 1 1   11   41    1 o   81.816   1.8072   67.627   2.9571   67.135   4.1686   68.126   4.1954   81.516   2.5569   82.116   2.5546 -0.6003036 3.614369 
1 1 1   11   41    2 o   94.210   2.2285   88.975   4.1535   97.938   6.4683   82.687   5.4181   98.127   3.2959   90.294   3.0003 7.833046 4.456961 
1 1 1   11   41    3 o   58.225   2.5961   35.141   2.9046   32.593   4.7218   36.692   3.6842   56.318   4.1921   60.132   3.0634 -3.814156 5.192151 
1 1 1   11   41    4 o   60.273   2.4883   36.940   2.8863   37.393   4.7917   36.682   3.6158   60.407   3.9661   60.140   3.0062 0.2673836 4.976698 
1 1 1   11   41    5 o   57.025   3.5768   35.479   3.8065   28.331   6.2363   39.724   4.8055   51.756   6.0248   62.295   3.8570 -10.53939 7.153659 
1 1 1   11   41    6 o   51.777   3.2278   27.800   3.3137   23.498   4.6443   32.261   4.7295   47.562   4.8825   55.992   4.2233 -8.430790 6.455600 
1 1 1   11   41    7 o   76.901   3.0544   60.751   4.6678   70.846   6.8230   51.870   6.3997   82.993   4.1106   70.809   4.5190 12.18381 6.108870 
1 1 1   11   41    8 o   75.766   2.6786   58.757   3.8489   59.227   6.5849   58.513   4.7436   75.695   4.3496   75.836   3.1275 -0.1414261 5.357269 
1 1 1   11   41    9 o   72.163   2.9448   54.489   4.1252   50.449   6.5305   57.171   5.3212   69.601   4.6914   74.726   3.5605 -5.124977 5.889513 
1 1 1   11   41   10 o   96.654   2.4161   95.496   4.5645   96.035   7.2710   95.145   5.8640   96.647   3.7617   96.661   3.0333 -0.1480103E-01 4.832256 
1 1 1   11   41   11 o   93.569   2.4820   91.022   4.5378   83.337   7.0360   96.495   5.9376   89.854   3.9153   97.285   3.0516 -7.431168 4.964057 
1 1 1   11   41   12 f   17.928   5.3632  -0.7200   3.4580   5.0436   5.5952  -4.2820   4.3986   22.664   8.7248   13.193   6.2396 9.471251 10.72642 
1 1 1   11   41   13 o   30.824   7.1557   9.8873   4.0842   16.607   10.136   8.5847   4.4626   34.630   11.989   27.018   7.8149 7.612465 14.31150 
1 1 1   11   41   14 o   26.804   6.3450   5.5905   3.7699   16.112   7.6732   2.2427   4.3283   35.305   10.259   18.303   7.4692 17.00165 12.69004 
1 1 1   11   41   15 o   32.876   7.2057   12.060   5.9394   3.1861   7.8033   24.282   9.1573   22.660   9.6887   43.092   10.668 -20.43148 14.41135 
1 1 1   11   41   16 o   28.214   6.3692   10.077   3.9778   7.6602   7.6990   10.957   4.6459   26.031   10.190   30.397   7.6439 -4.365984 12.73849 
1 1 1   11   41   17 o   31.447   6.3608   12.860   4.0687   10.793   7.8490   13.620   4.7578   28.770   10.491   34.124   7.1959 -5.354702 12.72166 
1 1 1   11   41   18 o   32.046   6.7007   12.451   4.1534   16.046   8.3261   11.261   4.7923   33.696   10.872   30.395   7.8356 3.301369 13.40141 
1 1 1   11   41   19 o   25.897   6.6672   6.5811   4.0095   14.309   8.1288   4.0963   4.6092   31.569   10.749   20.224   7.8912 11.34543 13.33437 
1 1 1   11   41   20 o   21.380   5.9050   4.7658   3.8915  -0.3051   6.9623   7.0697   4.6930   18.785   8.5309   23.974   8.1671 -5.189098 11.81008 
1 1 1   11   41   21 o   66.096   4.0766   0.0000   0.0000  ?   ?    46.111   5.3890  ?   ?    66.096   4.0766      ?      ? 
1 1 1   11   41   22 o   28.634   6.9156   9.3386   4.0966   16.784   8.8362   7.3000   4.6236   33.081   11.207   24.188   8.1064 8.892794 13.83122 
1 1 1   11   41   23 o   25.295   6.7321   8.1574   4.2863   8.2466   8.8803   8.1303   4.8942   25.400   10.570   25.190   8.3403 0.2092838 13.46420 
1 1 1   11   41   24 o   35.349   6.9293   13.330   4.4300   28.553   9.6952   9.3126   4.9803   43.948   11.037   26.751   8.3817 17.19769 13.85851 
1 1 1   11   41   25 o   17.414   5.8257  -3.1608   4.2516   4.1707   9.0069  -5.2628   4.8228   21.961   9.8562   12.866   6.2137 9.095256 11.65137 
1 1 1   11   42    0 o   23.001   7.7928   5.7920   3.9810   2.5755   4.5963   15.452   7.9652   14.456   8.7669   31.546   12.886 0.000000 0.000000 
1 1 1   11   42    1 o   38.718   4.2496   16.655   3.0784   11.630   4.3961   21.489   4.3120   32.063   7.0466   45.372   4.7518 -13.30912 8.499116 
1 1 1   11   42    2 o   23.528   4.7103   5.0489   2.9253  -1.2821   4.0839   11.720   4.1922   14.707   6.6171   32.348   6.7052 -17.64136 9.420548 
1 1 1   11   42    3 o   62.693   2.7764   40.519   3.4759   37.730   4.8849   43.380   4.9470   60.452   4.0403   64.934   3.8092 -4.482449 5.552899 
1 1 1   11   42    4 o   21.992   5.5324   5.0071   3.0810   4.0146   4.2858   6.0687   4.4322   20.543   7.7094   23.441   7.9369 -2.897816 11.06476 
1 1 1   11   42    5 f   60.129   3.4023   35.611   3.8877   45.456   6.9192   31.070   4.6996   65.555   5.2774   54.704   4.2955 10.85140 6.804589 
1 1 1   11   42    6 o   49.407   3.3456   25.713   3.2850   23.328   4.7463   27.906   4.5513   47.041   5.0448   51.772   4.3955 -4.730473 6.691112 
1 1 1   11   42    7 o   19.755   5.6812   2.6219   3.4503   4.0731   5.5119   1.6868   4.4244   21.598   8.5721   17.913   7.4580 3.685215 11.36233 
1 1 1   11   42    8 o   51.772   3.5719   28.232   3.6553   29.061   5.6418   27.632   4.7986   52.223   5.4017   51.321   4.6751 0.9018784 7.143835 
1 1 1   11   42    9 o   93.419   2.4767   90.107   4.5477   87.501   7.0550   91.959   5.9485   92.006   3.8340   94.833   3.1363 -2.826881 4.953369 
1 1 1   11   42   10 o   37.323   5.0691   15.456   3.5711   17.119   5.9945   14.541   4.4461   38.044   8.1177   36.603   6.0735 1.441135 10.13822 
1 1 1   11   42   11 f   72.379   2.8755   54.008   4.0142   55.967   6.6579   52.889   5.0315   73.059   4.5566   71.700   3.5087 1.358696 5.750939 
1 1 1   11   42   12 o   63.293   3.6871   41.773   4.2441   44.919   7.9277   40.509   5.0247   64.142   6.1798   62.444   4.0234 1.698399 7.374148 
1 1 1   11   42   13 o   20.312   6.1196   0.7526   4.2589   6.4995   7.2950  -2.2189   5.2457   24.802   9.8560   15.823   7.2565 8.978668 12.23916 
1 1 1   11   42   14 o   32.656   6.3679   10.796   3.7669   20.306   8.0414   8.1228   4.2636   39.230   10.168   26.083   7.6693 13.14734 12.73573 
1 1 1   11   42   15 o   24.089   6.4635   6.2615   3.9206   8.0113   7.6289   5.6335   4.5702   25.863   10.140   22.314   8.0182 3.548864 12.92694 
1 1 1   11   42   16 o   21.673   6.1153   4.2019   3.7393   7.0413   6.7503   2.9449   4.4913   24.479   9.5501   18.866   7.6408 5.612888 12.23054 
1 1 1   11   42   17 o   28.317   6.3371   10.528   3.9215   9.6838   7.1492   10.891   4.6900   26.967   9.9893   29.668   7.8005 -2.700068 12.67411 
1 1 1   11   42   18 o   27.524   6.5627   10.045   4.0925   9.0398   8.2024   10.378   4.7223   26.263   10.446   28.785   7.9465 -2.522503 13.12538 
1 1 1   11   42   19 o   31.901   6.0012   14.306   4.1126   8.3944   7.8367   16.553   4.8314   25.597   10.202   38.204   6.3231 -12.60688 12.00235 
1 1 1   11   42   20 o   17.101   7.4190   0.0000   0.0000  ?   ?    1.1071   4.6994  ?   ?    17.101   7.4190      ?      ? 
1 1 1   11   42   21 o   46.525   6.1700   28.932   5.1208   23.505   8.8800   31.635   6.2680   39.988   10.835   53.062   5.9064 -13.07373 12.34002 
1 1 1   11   42   22 f   33.974   6.6452   17.507   5.1657   9.4297   8.8713   21.650   6.3541   26.188   10.691   41.760   7.8955 -15.57234 13.29041 
1 1 1   11   42   23 o   26.804   6.6346   10.068   4.1034   10.100   8.7834   10.059   4.6409   25.919   10.619   27.690   7.9567 -1.770937 13.26917 
1 1 1   11   43    0 o   19.461   8.1274   4.3069   6.0437  -3.0526   8.8444   10.754   8.2780   14.393   9.9028   24.528   12.890 0.000000 0.000000 
1 1 1   11   43    1 o   27.400   6.0032   8.8919   3.4880   8.9070   4.1965   8.8583   6.2728   27.624   7.4319   27.175   9.4297 0.4489498 12.00634 
1 1 1   11   43    2 o   17.786   5.5419  -0.0027   3.6568  -0.6141   4.5102   1.1703   6.2472   15.876   7.0541   19.695   8.5494 -3.819077 11.08389 
1 1 1   11   43    3 o   33.799   5.7443   13.683   3.6613   13.959   4.4332   13.092   6.4933   35.238   6.5355   32.359   9.4485 2.878998 11.48855 
1 1 1   11   43    4 o   26.660   5.4600   8.4637   3.1712   10.319   4.2722   6.1873   4.7325   29.830   7.2267   23.490   8.1867 6.339970 10.92006 
1 1 1   11   43    5 o   23.968   5.6966   6.2945   3.2404   4.6112   4.2810   8.5530   4.9585   21.139   7.7439   26.797   8.3568 -5.658249 11.39317 
1 1 1   11   43    6 o   21.720   6.0196   4.5639   3.7361   6.1793   4.1368  -2.5839   8.7018   23.300   7.6678   20.140   9.2814 3.160494 12.03911 
1 1 1   11   43    7 o   39.012   4.7985   15.934   3.5395   24.812   5.8252   10.738   4.4565   47.729   6.1023   30.295   7.4069 17.43407 9.596913 
1 1 1   11   43    8 o   41.210   4.6087   18.906   3.5395   18.999   5.8835   18.853   4.4310   40.414   7.5593   42.006   5.2743 -1.592445 9.217418 
1 1 1   11   43    9 o   31.627   6.3190   11.800   3.8753   14.367   7.3124   10.797   4.5698   33.082   10.115   30.173   7.5771 2.909214 12.63793 
1 1 1   11   43   10 o   49.375   4.8267   28.867   4.1050   23.907   7.2809   31.179   4.9703   44.404   8.5016   54.345   4.5729 -9.941223 9.653408 
1 1 1   11   43   11 o   56.611   4.4265   36.664   4.6907   31.328   7.7352   39.767   5.8992   52.114   7.4214   61.108   4.8269 -8.993641 8.852976 
1 1 1   11   43   12 o   28.202   7.7243   0.0000   0.0000  ?   ?    9.6766   4.4834  ?   ?    28.202   7.7243      ?      ? 
1 1 1   11   43   13 o   53.962   4.4617   31.555   4.3430   35.457   8.2539   30.060   5.1072   54.962   7.5088   52.963   4.8215 1.998981 8.923464 
1 1 1   11   43   14 o   24.013   6.6764   5.5618   4.7270   11.383   7.6698   1.9964   6.0026   28.608   10.376   19.418   8.4038 9.190462 13.35275 
1 1 1   11   43   15 o   26.378   6.2780   9.1058   3.7851   7.3063   7.7329   9.6727   4.3406   24.723   10.020   28.033   7.5658 -3.309967 12.55590 
1 1 1   11   43   16 o   24.048   6.5545   5.9149   3.9359   10.750   8.0087   4.3754   4.5193   27.735   10.506   20.361   7.8407 7.373568 13.10892 
1 1 1   11   43   17 o   16.499   5.3810  -1.3042   3.8995  -5.2941   7.5424   0.1514   4.5556   16.874   8.0558   16.123   7.1361 0.7500877 10.76196 
1 1 1   11   43   18 o   17.820   5.6348   0.3500   4.1108  -5.9169   7.9899   2.6062   4.7940   17.065   8.1814   18.576   7.7505 -1.511206 11.26968 
1 1 1   11   43   19 o   33.249   6.6776   14.402   4.2336   17.029   8.5842   13.557   4.8667   33.312   11.046   33.186   7.5071 0.1259079 13.35522 
1 1 1   11   43   20 o   31.533   7.7059   0.0000   0.0000  ?   ?    12.471   4.8253  ?   ?    31.533   7.7059      ?      ? 
1 1 1   11   43   21 o   22.808   6.3509   6.6870   4.1060   4.7172   8.3714   7.3110   4.7116   22.034   9.7227   23.583   8.1735 -1.549158 12.70188 
1 1 1   11   44    0 o   40.676   13.810   24.725   10.042   24.725   10.042   24.725   10.042   40.676   13.810   40.676   13.810 0.000000 0.000000 
1 1 1   11   44    1 o   94.331   4.1930   97.439   7.0257   97.862   8.2816   96.354   13.270   96.611   4.2861   92.052   7.2081 4.559036 8.386101 
1 1 1   11   44    2 o   44.512   6.8336   22.941   5.5020   19.191   6.5075   32.343   10.303   39.703   8.4478   49.322   10.744 -9.618633 13.66716 
1 1 1   11   44    3 o   56.647   5.3977   37.023   5.6166   37.025   6.7869   37.017   10.005   58.252   5.8255   55.041   9.0886 3.210384 10.79534 
1 1 1   11   44    4 o   45.874   6.3310   25.724   5.3626   25.417   6.5691   26.336   9.2845   47.407   6.9284   44.340   10.598 3.067032 12.66193 
1 1 1   11   44    5 o   37.415   6.0808   21.108   4.2622   24.170   4.7744   9.0899   9.4583   47.524   5.0231   27.305   11.076 20.21959 12.16166 
1 1 1   11   44    6 o   36.226   6.5397   17.731   4.7871   19.507   5.7081   13.519   8.7891   41.458   6.8842   30.995   11.121 10.46320 13.07941 
1 1 1   11   44    7 o   21.134   6.0801   2.5182   3.6958   8.5205   7.1195   0.3041   4.3240   26.160   9.9063   16.109   7.0524 10.05071 12.16025 
1 1 1   11   44    8 o   50.695   4.6287   29.534   4.4947   26.567   7.1909   31.436   5.7582   47.603   7.5529   53.788   5.3528 -6.184093 9.257314 
1 1 1   11   44    9 o   16.108   5.2552  -1.9308   3.8779  -3.2781   6.2432  -1.0844   4.9482   16.351   7.6556   15.865   7.2015 0.4861917 10.51044 
1 1 1   11   44   10 o   61.710   3.7868   39.772   4.3474   46.778   7.9503   36.784   5.1924   64.580   6.1554   58.839   4.4124 5.741310 7.573501 
1 1 1   11   44   11 o   14.345   4.8852  -5.1665   3.8521  -9.8226   7.4622  -3.4750   4.4977   15.157   7.4082   13.533   6.3702 1.623580 9.770409 
1 1 1   11   44   12 o   68.263   4.0576   0.0000   0.0000  ?   ?    49.141   5.5397  ?   ?    68.263   4.0576      ?      ? 
1 1 1   11   44   13 o   19.120   5.8091   2.2873   3.8879   0.0116   7.0838   3.2683   4.6510   19.041   8.6328   19.199   7.7755 -0.1580544 11.61822 
1 1 1   11   44   14 o   22.851   6.2019   6.1970   4.0430   2.7458   7.4728   7.6253   4.8074   21.073   9.2480   24.630   8.2660 -3.556974 12.40373 
1 1 1   11   44   15 o   15.957   5.1327  -1.9908   3.8822 -12.2656   7.3680   1.9579   4.5677   14.209   7.0249   17.706   7.4851 -3.496577 10.26533 
1 1 1   11   44   16 o   18.927   5.5943   2.1555   3.9275  -6.7223   7.5151   5.4912   4.6066   16.184   7.8014   21.670   8.0202 -5.486010 11.18867 
1 1 1   11   44   17 o   26.898   6.5416   9.7916   4.1021   8.6855   8.1956   10.161   4.7384   25.584   10.338   28.212   8.0185 -2.627398 13.08315 
1 1 1   11   44   18 o   19.322   6.0107   1.8704   4.0083   4.2788   7.7973   1.0054   4.6729   21.853   9.5195   16.790   7.3413 5.062828 12.02145 
1 1 1   11   44   19 o   37.869   9.0026   0.0000   0.0000  ?   ?    20.049   6.7274  ?   ?    37.869   9.0026      ?      ? 
1 1 1   11   45    0 o   13.507   9.3993  -3.9716   8.6440  -3.9716   8.6440  -3.9716   8.6440   13.507   9.3993   13.507   9.3993 0.000000 0.000000 
1 1 1   11   45    1 o   47.071   7.8215   31.831   7.3400   25.392   10.422   38.167   10.339   40.600   12.008   53.542   10.026 -12.94247 15.64297 
1 1 1   11   45    2 o   29.757   7.5975   11.696   6.4479   20.250   9.2180   3.4995   9.0227   36.736   11.382   22.778   10.067 13.95785 15.19494 
1 1 1   11   45    3 o   49.259   7.4143   33.277   7.0771   34.323   10.312   32.346   9.7302   49.757   10.671   48.761   10.297 0.9963379 14.82853 
1 1 1   11   45    4 o   20.281   9.3663   0.0000   0.0000  ?   ?   -0.9867   8.9234  ?   ?    20.281   9.3663      ?      ? 
1 1 1   11   45    5 o   40.713   7.6866   23.264   6.3279   19.743   8.2437   28.314   9.8732   37.197   10.578   44.228   11.156 -7.030804 15.37325 
1 1 1   11   45    6 o   23.205   9.4336   0.0000   0.0000  ?   ?    5.8936   6.8782  ?   ?    23.205   9.4336      ?      ? 
1 1 1   11   45    7 o   29.977   6.6275   12.088   5.9451   21.561   7.4942  -3.9964   9.7647   40.308   9.4504   19.647   9.2944 20.66051 13.25503 
1 1 1   11   45    8 o   42.962   6.3251   23.296   5.2286   28.339   8.0457   19.610   6.8792   47.124   8.8625   38.800   9.0267 8.323219 12.65014 
1 1 1   11   45    9 o   30.963   6.8363   13.236   4.8055   10.452   6.8601   15.918   6.7337   27.637   9.8342   34.289   9.4989 -6.651302 13.67267 
1 1 1   11   45   10 o   30.894   6.4556   11.503   4.0505   17.465   7.2753   8.8252   4.8761   35.498   9.8866   26.289   8.3038 9.208504 12.91118 
1 1 1   11   45   11 o   29.242   7.8638   0.0000   0.0000  ?   ?    10.755   4.6997  ?   ?    29.242   7.8638      ?      ? 
1 1 1   11   45   12 o   19.575   5.9184   2.7430   4.0008   1.6683   6.9777   3.2694   4.8833   19.846   8.8014   19.304   7.9149 0.5415134 11.83680 
1 1 1   11   45   13 o   49.283   5.3493   28.067   5.0920   33.992   8.6256   24.898   6.3086   52.340   8.2400   46.226   6.8237 6.113567 10.69863 
1 1 1   11   45   14 o   30.981   6.4506   12.775   4.0429   13.518   7.6603   12.488   4.7598   30.263   10.428   31.700   7.5957 -1.437325 12.90125 
1 1 1   11   45   15 o   37.691   6.2426   17.769   4.2164   21.793   8.1865   16.316   4.9190   38.569   10.382   36.814   6.9351 1.755024 12.48519 
1 1 1   11   45   16 o   17.170   5.6281  -2.2356   3.9037   4.8393   7.7497  -4.6411   4.5189   21.695   9.4702   12.645   6.0842 9.050514 11.25623 
1 1 1   11   46    0 o   11.253   8.1668 -12.4703   9.1004 -12.4703   9.1004 -12.4703   9.1004   11.253   8.1668   11.253   8.1668 0.000000 0.000000 
1 1 1   11   46    1 o   20.588   9.4096   0.0000   0.0000  ?   ?    0.2315   8.7371  ?   ?    20.588   9.4096      ?      ? 
1 1 1   11   46    2 o   29.611   11.786   0.0000   0.0000  ?   ?    13.705   10.446  ?   ?    29.611   11.786      ?      ? 
1 1 1   11   46    3 o   38.740   11.464   0.0000   0.0000  ?   ?    22.919   9.4974  ?   ?    38.740   11.464      ?      ? 
1 1 1   11   46    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   46    5 o   21.872   9.7537   0.0000   0.0000  ?   ?    2.8163   8.6970  ?   ?    21.872   9.7537      ?      ? 
1 1 1   11   46    6 o   56.028   10.706   0.0000   0.0000  ?   ?    44.170   11.567  ?   ?    56.028   10.706      ?      ? 
1 1 1   11   46    7 f   22.985   10.150   0.0000   0.0000  ?   ?    4.3966   9.1443  ?   ?    22.985   10.150      ?      ? 
1 1 1   11   46    8 o   32.698   11.443   0.0000   0.0000  ?   ?    16.996   9.2535  ?   ?    32.698   11.443      ?      ? 
1 1 1   11   46    9 o   41.734   10.875   0.0000   0.0000  ?   ?    25.532   9.1679  ?   ?    41.734   10.875      ?      ? 
1 1 1   11   46   10 o   21.986   6.7091   4.0570   5.5331   6.4998   7.0561   0.1565   8.9163   23.481   9.5518   20.492   9.4240 2.988644 13.41822 
1 1 1   11   46   11 o   19.020   9.0072   0.0000   0.0000  ?   ?   -3.3482   9.1924  ?   ?    19.020   9.0072      ?      ? 
1 1 1   11   46   12 o   23.621   7.0657   6.8616   5.6706   5.6050   7.3566   8.7011   8.9011   22.327   9.4720   24.916   10.487 -2.588387 14.13132 
1 1 1   11   46   13 o   48.141   5.5349   28.742   4.9827   33.844   8.5168   26.087   6.1438   49.681   8.8931   46.602   6.5919 3.079124 11.06978 
1 1 1   11   47    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   47    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   47    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   47    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   47    4 o   30.035   11.264   0.0000   0.0000  ?   ?    14.415   9.1463  ?   ?    30.035   11.264      ?      ? 
1 1 1   11   47    5 o   24.927   10.521   0.0000   0.0000  ?   ?    8.1532   8.9990  ?   ?    24.927   10.521      ?      ? 
1 1 1   11   47    6 o   35.206   11.528   0.0000   0.0000  ?   ?    20.607   9.3501  ?   ?    35.206   11.528      ?      ? 
1 1 1   11   47    7 o   20.564   9.3941   0.0000   0.0000  ?   ?    1.8229   8.6959  ?   ?    20.564   9.3941      ?      ? 
1 1 1   11   47    8 o   50.211   9.8593   0.0000   0.0000  ?   ?    36.458   9.5480  ?   ?    50.211   9.8593      ?      ? 
1 1 1   12    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    1 o   22.866   7.8620   7.7399   4.1927   8.2917   5.9470   7.1945   5.9119   23.709   11.189   22.023   11.048 0.000000 0.000000 
1 1 1   12    0    2 o  211.230   2.2125  446.574   9.3414  448.054   13.325  445.143   13.100  211.573   3.1505  210.887   3.1074 0.000000 0.000000 
1 1 1   12    0    3 o   84.199   2.7728   72.006   4.5948   66.423   6.8655   76.535   6.1840   81.146   4.2550   87.252   3.5566 0.000000 0.000000 
1 1 1   12    0    4 o  160.747   2.6941  265.448   7.3544  246.577   14.813  271.622   8.4723  156.762   4.7342  164.733   2.5729 0.000000 0.000000 
1 1 1   12    0    5 o  248.792   2.7374  619.339   13.617  619.339   13.617  619.339   13.617  248.792   2.7374  248.792   2.7374 0.000000 0.000000 
1 1 1   12    0    6 o   51.157   6.4498   26.202   4.5712   32.255   10.960   24.928   5.0296   53.226   11.793   49.088   5.2279 0.000000 0.000000 
1 1 1   12    0    7 o   57.793   4.4963   35.176   4.8495   32.770   7.9754   36.587   6.1084   55.789   7.3495   59.798   5.1819 0.000000 0.000000 
1 1 1   12    0    8 o   80.501   2.9710   64.734   4.7284   56.499   6.3625   74.894   7.0669   74.778   4.2836   86.224   4.1181 0.000000 0.000000 
1 1 1   12    0    9 o  205.207   2.6617  418.094   10.281  411.127   12.529  432.451   17.986  202.660   3.0928  207.754   4.3329 0.000000 0.000000 
1 1 1   12    0   10 o  215.429   2.2472  464.670   9.6738  469.065   13.537  460.083   13.830  216.474   3.1281  214.384   3.2271 0.000000 0.000000 
1 1 1   12    0   11 o  170.203   2.5746  286.062   8.3000  277.563   10.154  303.171   14.407  166.490   3.0518  173.915   4.1473 0.000000 0.000000 
1 1 1   12    0   12 o   81.989   2.9793   67.637   4.8454   65.692   6.5808   69.941   7.1609   80.713   4.0991   83.265   4.3248 0.000000 0.000000 
1 1 1   12    0   13 o  348.415   2.7909  1215.11   19.437  1209.79   27.145  1220.71   27.843  347.636   3.9054  349.194   3.9879 0.000000 0.000000 
1 1 1   12    0   14 o   78.483   3.0040   62.201   4.6667   55.209   6.5090   69.596   6.6942   73.869   4.4390   83.096   4.0485 0.000000 0.000000 
1 1 1   12    0   15 o  228.287   2.2686  521.853   10.351  533.557   14.612  510.063   14.665  230.861   3.1659  225.712   3.2502 0.000000 0.000000 
1 1 1   12    0   16 o  278.117   2.4414  774.418   13.574  781.954   19.142  766.795   19.252  279.481   3.4257  276.753   3.4795 0.000000 0.000000 
1 1 1   12    0   17 o   32.202   5.9716   12.693   4.0615   3.9029   5.5644   22.716   5.9420   17.413   10.062   46.990   6.4347 0.000000 0.000000 
1 1 1   12    0   18 o  218.274   2.2410  476.248   9.7629  463.638   13.368  490.662   14.292  215.187   3.1076  221.362   3.2297 0.000000 0.000000 
1 1 1   12    0   19 o   41.768   5.6058   19.205   4.2039   19.756   5.9598   18.659   5.9307   42.575   7.7116   40.960   8.1382 0.000000 0.000000 
1 1 1   12    0   20 o  124.699   2.3655  155.918   5.8848  154.811   8.1380  157.131   8.5198  124.241   3.2801  125.156   3.4093 0.000000 0.000000 
1 1 1   12    0   21 o   63.548   5.0103   41.213   6.2903   41.213   6.2903   41.213   6.2903   63.548   5.0103   63.548   5.0103 0.000000 0.000000 
1 1 1   12    0   22 o  212.015   2.2496  450.172   9.5333  446.598   13.369  453.870   13.598  211.160   3.1673  212.870   3.1955 0.000000 0.000000 
1 1 1   12    0   23 o   70.762   3.2165   50.882   4.4967   45.908   6.3347   55.933   6.3842   67.179   4.7630   74.345   4.3241 0.000000 0.000000 
1 1 1   12    0   24 o  187.438   2.5962  350.488   9.2985  346.404   11.536  358.065   15.711  185.952   3.1037  188.925   4.1626 0.000000 0.000000 
1 1 1   12    0   25 o  114.467   3.2122  133.074   6.5901  134.591   7.8032  129.300   12.306  115.796   3.3757  113.137   5.4659 0.000000 0.000000 
1 1 1   12    0   26 o  198.026   2.2678  392.989   8.9749  396.091   12.606  389.802   12.780  198.823   3.1720  197.229   3.2420 0.000000 0.000000 
1 1 1   12    0   27 o  240.184   2.3543  577.991   11.303  574.677   15.852  581.419   16.122  239.486   3.3111  240.882   3.3478 0.000000 0.000000 
1 1 1   12    0   28 o   83.857   2.9682   71.258   4.9307   64.591   7.0173   77.759   6.9296   79.895   4.4200   87.818   3.9628 0.000000 0.000000 
1 1 1   12    0   29 o   60.125   4.1109   37.795   4.7792   31.387   6.8531   43.863   6.6685   54.757   6.4061   65.492   5.1537 0.000000 0.000000 
1 1 1   12    0   30 o   75.271   3.3522   57.814   4.9776   52.011   7.1161   63.373   6.9651   71.438   5.0309   79.104   4.4317 0.000000 0.000000 
1 1 1   12    0   31 o   93.820   2.8224   88.729   5.2736   91.500   7.4787   85.988   7.4375   95.294   3.9385   92.345   4.0437 0.000000 0.000000 
1 1 1   12    0   32 o   86.129   4.1316   80.141   6.2736   65.513   11.245   86.752   7.5595   79.555   7.1774   92.703   4.0945 0.000000 0.000000 
1 1 1   12    0   33 o   32.357   9.0154   14.620   5.3326   14.426   10.235   14.693   6.2476   30.644   14.654   34.070   10.506 0.000000 0.000000 
1 1 1   12    0   34 o  105.672   3.2208  114.153   6.6100  119.334   8.5743  106.562   10.378  108.816   3.9512  102.528   5.0875 0.000000 0.000000 
1 1 1   12    0   35 o   42.564   8.1836   21.378   5.5341   23.893   10.435   20.393   6.5276   42.677   13.868   42.451   8.6923 0.000000 0.000000 
1 1 1   12    0   36 o   29.211   9.5700   12.219   5.5213   11.653   6.2713   14.168   11.643   28.620   11.388   29.802   15.384 0.000000 0.000000 
1 1 1   12    0   37 o   66.608   3.5873   45.694   4.7056   44.533   6.9045   46.702   6.4302   65.711   5.3217   67.505   4.8120 0.000000 0.000000 
1 1 1   12    0   38 o   24.296   8.1572   9.0640   4.6319   6.7231   6.5357   11.426   6.5654   20.862   11.313   27.730   11.755 0.000000 0.000000 
1 1 1   12    0   39 o   63.362   3.9402   41.942   4.8234   32.852   6.6980   51.734   6.9517   55.779   6.1334   70.945   4.9479 0.000000 0.000000 
1 1 1   12    0   40 o   14.362   6.6200  -1.0232   4.8789  -7.9871   7.7019   3.6442   6.3053   11.673   8.3104   17.052   10.307 0.000000 0.000000 
1 1 1   12    0   41 o   15.107   6.9288   0.9353   4.8248  -2.4489   8.2937   2.6665   5.9319   14.488   9.8543   15.726   9.7430 0.000000 0.000000 
1 1 1   12    0   42 o   33.035   8.2197   16.411   5.6844   9.0323   8.4438   22.527   7.6872   23.193   12.774   42.878   10.348 0.000000 0.000000 
1 1 1   12    0   43 o  109.200   3.8490  124.838   8.2681  115.663   12.335  132.324   11.141  105.142   5.9049  113.257   4.9389 0.000000 0.000000 
1 1 1   12    0   44 o   13.352   6.5327  -3.6596   5.6069  -2.8750   8.3245  -4.3111   7.5857   14.007   9.6289   12.697   8.8311 0.000000 0.000000 
1 1 1   12    0   45 o   24.210   13.104   11.053   8.7566   11.053   8.7566   11.053   8.7566   24.210   13.104   24.210   13.104 0.000000 0.000000 
1 1 1   12    0   46 o   14.609   7.0124  -0.9018   5.8670  -2.4562   8.1712   0.7524   8.4291   13.708   9.4604   15.510   10.354 0.000000 0.000000 
1 1 1   12    0   47 o   14.399   9.7263  -0.4436   7.8875  -0.4436   7.8875  -0.4436   7.8875   14.399   9.7263   14.399   9.7263 0.000000 0.000000 
1 1 1   12    0   48 o   28.557   9.6860   15.579   6.5762   19.920   9.5525   11.667   9.0668   33.284   14.187   23.830   13.191 0.000000 0.000000 
1 1 1   12    1    0 o  200.321   2.1933  401.483   8.7850  401.483   8.7850  401.483   8.7850  200.321   2.1933  200.321   2.1933 0.000000 0.000000 
1 1 1   12    1    1 o  148.443   1.7172  220.727   5.0320  218.539   7.7471  222.324   6.6182  147.802   2.6208  149.085   2.2196 -1.282501 3.434400 
1 1 1   12    1    2 o  187.257   1.5476  350.667   5.7951  357.287   8.2650  344.265   8.1279  188.995   2.1866  185.518   2.1906 3.476181 3.095113 
1 1 1   12    1    3 o  321.174   2.0219  1030.23   12.817  1042.97   19.854  1021.13   16.783  322.861   3.0746  319.487   2.6266 3.374512 4.043773 
1 1 1   12    1    4 o  125.024   1.7302  156.368   4.3261  156.009   6.1470  156.721   6.0894  124.881   2.4611  125.166   2.4325 -0.2850876 3.460392 
1 1 1   12    1    5 o  125.324   1.7201  157.024   4.3101  152.516   6.0136  161.786   6.1807  123.475   2.4352  127.172   2.4301 -3.697418 3.440230 
1 1 1   12    1    6 o  166.544   1.5573  277.453   5.1856  268.642   7.3049  286.405   7.3627  163.878   2.2288  169.210   2.1756 -5.332428 3.114587 
1 1 1   12    1    7 o  353.917   2.1567  1256.31   15.138  1229.29   22.810  1277.57   20.236  350.493   3.2540  357.340   2.8314 -6.847015 4.313452 
1 1 1   12    1    8 o  240.263   1.7674  578.474   8.4243  569.599   12.698  585.451   11.259  238.607   2.6609  241.918   2.3270 -3.310608 3.534873 
1 1 1   12    1    9 o  409.264   2.2113  1675.85   18.099  1659.72   25.393  1692.51   25.803  407.264   3.1175  411.265   3.1371 -4.001099 4.422648 
1 1 1   12    1   10 o  309.553   1.8365  958.633   11.370  966.218   16.146  951.171   16.013  310.767   2.5977  308.338   2.5967 2.429138 3.672987 
1 1 1   12    1   11 o  415.554   2.5645  1728.40   21.313  1718.59   29.945  1738.47   30.341  414.360   3.6133  416.747   3.6402 -2.387421 5.129046 
1 1 1   12    1   12 o   75.105   2.3302   55.506   3.4645   50.082   4.5222   63.214   5.3905   70.740   3.1964   79.470   3.3915 -8.730934 4.660350 
1 1 1   12    1   13 o  350.943   1.9869  1232.19   13.944  1251.29   19.913  1213.82   19.532  353.610   2.8157  348.276   2.8041 5.333862 3.973784 
1 1 1   12    1   14 o  201.928   1.5592  407.934   6.2967  410.873   8.9370  405.037   8.8731  202.650   2.2050  201.206   2.2050 1.444336 3.118338 
1 1 1   12    1   15 o  222.891   1.5857  497.072   7.0687  496.989   9.9825  497.156   10.011  222.872   2.2395  222.910   2.2455 -0.3724670E-01 3.171362 
1 1 1   12    1   16 o  120.772   1.6447  145.945   3.9727  146.808   5.6251  145.086   5.6115  121.128   2.3220  120.416   2.3301 0.7127457 3.289493 
1 1 1   12    1   17 o  243.187   1.6319  591.747   7.9367  593.653   11.291  589.884   11.158  243.574   2.3178  242.801   2.2978 0.7731628 3.263777 
1 1 1   12    1   18 o  278.730   1.8618  774.988   10.249  761.453   13.416  793.956   15.882  275.836   2.4319  281.624   2.8197 -5.787628 3.723531 
1 1 1   12    1   19 o  239.071   1.7547  571.924   8.2990  571.047   10.956  573.105   12.712  238.872   2.2932  239.269   2.6565 -0.3977356 3.509397 
1 1 1   12    1   20 o  268.456   1.8515  721.680   9.8453  723.047   13.056  719.878   14.991  268.771   2.4288  268.141   2.7953 0.6299744 3.703050 
1 1 1   12    1   21 o  200.182   1.8094  401.097   7.2425  403.867   10.364  398.453   10.125  200.855   2.5800  199.508   2.5374 1.347321 3.618724 
1 1 1   12    1   22 o  161.992   1.7068  264.016   5.4732  252.703   8.2557  272.887   7.3107  158.867   2.5983  165.118   2.2138 -6.250900 3.413506 
1 1 1   12    1   23 o  210.517   1.7211  444.032   7.1527  441.637   11.024  445.774   9.4002  210.006   2.6246  211.029   2.2272 -1.022247 3.442237 
1 1 1   12    1   24 o  110.723   2.1920  122.707   4.7218  123.375   7.6282  122.292   6.0120  110.942   3.4379  110.503   2.7203 0.4389648 4.383980 
1 1 1   12    1   25 o   60.975   2.5516   37.288   3.0688   29.509   4.2264   45.963   4.4632   54.233   3.8965   67.717   3.2955 -13.48331 5.103222 
1 1 1   12    1   26 o   15.408   4.8740  -2.7406   3.0818  -4.6951   3.9674   0.2330   4.8935   12.550   5.9311   18.266   7.7361 -5.716087 9.748094 
1 1 1   12    1   27 o  115.386   1.8907  134.598   4.2917  140.954   5.6630  126.023   6.5779  118.636   2.3867  112.135   2.9330 6.501099 3.781398 
1 1 1   12    1   28 f   67.853   2.4244   46.330   3.2786   50.332   4.6096   42.234   4.6642   70.838   3.2536   64.868   3.5951 5.969925 4.848787 
1 1 1   12    1   29 o  210.874   1.6251  445.383   6.8534  437.041   9.6407  453.905   9.7445  208.876   2.3077  212.871   2.2888 -3.994965 3.250294 
1 1 1   12    1   30 o  146.249   1.6706  214.152   4.8842  219.230   7.0371  209.431   6.7845  147.918   2.3787  144.579   2.3463 3.339523 3.341163 
1 1 1   12    1   31 o   58.245   2.9512   34.220   3.4258   31.267   4.8811   37.087   4.8093   55.745   4.3781   60.746   3.9585 -5.001274 5.902316 
1 1 1   12    1   32 o   41.989   5.2381   17.377   4.1952   25.589   6.7719   12.263   5.3443   50.088   6.7600   33.889   8.0032 16.19843 10.47610 
1 1 1   12    1   33 o   19.872   5.4522   2.3342   3.1944   4.2792   4.5038   0.3653   4.5315   22.111   7.9582   17.632   7.4547 4.479925 10.90436 
1 1 1   12    1   34 o   33.970   5.9402   12.678   4.0675   15.303   5.4554   9.3925   6.1037   37.992   7.4451   29.947   9.2582 8.045057 11.88038 
1 1 1   12    1   35 o   26.710   5.2004   6.8814   3.2045   12.579   4.7148   1.9898   4.3687   34.399   7.0953   19.022   7.6048 15.37754 10.40082 
1 1 1   12    1   36 o   63.170   3.1068   41.340   3.7815   36.530   6.0199   44.476   4.8600   59.943   5.0214   66.397   3.6598 -6.454174 6.213571 
1 1 1   12    1   37 o   37.823   4.2505   14.900   3.1235   12.803   4.3016   17.239   4.5428   34.662   6.4459   40.984   5.5422 -6.322048 8.500951 
1 1 1   12    1   38 o   25.154   5.9263   6.4000   3.4548   5.5613   4.5107   7.5903   5.3734   23.517   8.0069   26.791   8.7391 -3.274677 11.85256 
1 1 1   12    1   39 o   35.603   4.5656   13.498   3.1719   14.523   4.4477   12.437   4.5247   37.379   5.9494   33.827   6.9269 3.552197 9.131107 
1 1 1   12    1   40 o   30.319   5.6605   10.381   3.5411   12.814   5.0012   7.9343   5.0147   33.887   7.5717   26.750   8.4164 7.137308 11.32110 
1 1 1   12    1   41 o   39.220   4.7182   16.709   3.6156   17.671   5.0973   15.734   5.1293   40.761   6.2528   37.679   7.0674 3.081764 9.436399 
1 1 1   12    1   42 o   20.587   5.8751   2.6391   3.8345   4.8257   5.3246   0.2833   5.5267   22.676   8.5729   18.499   8.0358 4.176397 11.75028 
1 1 1   12    1   43 o   46.221   4.7350   23.476   4.3555   25.860   6.1480   21.074   6.1713   48.818   6.2968   43.624   7.0732 5.193924 9.469953 
1 1 1   12    1   44 o   34.096   6.7678   14.689   4.6707   14.937   5.6971   14.180   8.1569   35.392   8.2022   32.799   10.767 2.592609 13.53552 
1 1 1   12    1   45 o   30.555   6.3704   11.926   4.2221   13.974   5.9084   9.7894   6.0356   33.352   8.7489   27.759   9.2619 5.592365 12.74074 
1 1 1   12    1   46 o   20.019   5.9984   1.2296   4.8355 -10.0126   8.3596   6.8826   5.9279   16.160   7.8866   23.878   9.0402 -7.717606 11.99682 
1 1 1   12    1   47 o   22.361   6.2999   5.4050   4.3078   3.3965   6.1572   7.3307   6.0291   20.509   8.6813   24.214   9.1318 -3.704899 12.59985 
1 1 1   12    1   48 o   27.444   7.1138   10.237   4.9438   8.5217   6.1626   13.334   8.2807   25.297   9.2889   29.592   10.777 -4.294886 14.22769 
1 1 1   12    2    0 o  265.446   2.4056  704.904   12.769  704.904   12.769  704.904   12.769  265.446   2.4056  265.446   2.4056 0.000000 0.000000 
1 1 1   12    2    1 o  152.107   1.8677  228.727   5.3704  223.321   6.5577  239.738   9.3583  149.419   2.1944  154.794   3.0228 -5.375671 3.735338 
1 1 1   12    2    2 o   68.323   2.5080   46.707   3.3132   46.738   5.4313   46.689   4.1813   68.334   3.9741   68.311   3.0604 0.2304077E-01 5.015920 
1 1 1   12    2    3 o   89.434   2.0594   80.084   3.5680   79.785   5.8155   80.265   4.5183   89.295   3.2563   89.574   2.5221 -0.2792892 4.118829 
1 1 1   12    2    4 o   94.048   2.0509   89.395   3.7516   84.454   5.9645   92.629   4.8256   91.870   3.2462   96.226   2.5075 -4.355843 4.101824 
1 1 1   12    2    5 o  288.129   1.9163  829.247   10.949  820.711   14.528  840.465   16.656  286.424   2.5362  289.834   2.8734 -3.410278 3.832565 
1 1 1   12    2    6 o  130.636   2.0107  173.432   4.9603  162.390   8.4167  179.308   6.1398  127.388   3.3036  133.884   2.2929 -6.495338 4.021343 
1 1 1   12    2    7 o  217.236   1.6678  471.566   6.9924  474.059   11.528  470.114   8.7951  217.680   2.6479  216.792   2.0285 0.8872833 3.335551 
1 1 1   12    2    8 o  190.209   1.6224  362.284   5.9761  360.458   9.7462  363.384   7.5651  189.816   2.5673  190.602   1.9845 -0.7854309 3.244881 
1 1 1   12    2    9 o  559.268   3.0887  3129.28   34.158  3148.93   52.473  3114.83   44.998  560.738   4.6789  557.799   4.0335 2.938965 6.177463 
1 1 1   12    2   10 o  332.116   2.0486  1103.64   13.502  1103.87   20.406  1103.45   18.008  332.136   3.0720  332.096   2.7112 0.3936768E-01 4.097247 
1 1 1   12    2   11 o  359.558   2.1625  1295.66   15.451  1275.97   23.105  1311.59   20.782  357.069   3.2354  362.048   2.8700 -4.978851 4.324908 
1 1 1   12    2   12 o  259.437   1.8061  673.855   9.2859  676.599   12.341  670.274   14.099  260.056   2.3727  258.819   2.7236 1.237152 3.612200 
1 1 1   12    2   13 o  131.456   1.7231  172.434   4.5089  168.325   6.0573  177.540   6.7521  129.708   2.3350  133.205   2.5345 -3.497253 3.446115 
1 1 1   12    2   14 o  226.444   1.6104  512.766   7.2911  525.529   10.459  500.701   10.169  229.184   2.2819  223.705   2.2729 5.478714 3.220721 
1 1 1   12    2   15 o   92.690   1.8980   85.992   3.5180   85.170   5.0038   86.796   4.9472   92.251   2.7121   93.129   2.6561 -0.8776474 3.796082 
1 1 1   12    2   16 o  219.479   1.5765  481.995   6.9200  485.322   9.7655  478.639   9.8072  220.240   2.2170  218.717   2.2420 1.522751 3.153037 
1 1 1   12    2   17 o  170.804   1.6547  290.243   5.5831  281.657   7.2952  302.383   8.6741  167.780   2.1740  173.828   2.4950 -6.048477 3.309307 
1 1 1   12    2   18 o  214.480   1.7038  460.681   7.2465  462.753   9.6518  458.006   10.971  215.044   2.2442  213.916   2.5642 1.127975 3.407559 
1 1 1   12    2   19 o  134.078   1.5637  179.885   4.1929  182.227   5.9629  177.594   5.8970  134.942   2.2094  133.215   2.2133 1.726578 3.127370 
1 1 1   12    2   20 o  136.001   1.5913  185.182   4.3268  180.389   6.1452  189.893   6.0932  134.254   2.2887  137.749   2.2117 -3.495026 3.182694 
1 1 1   12    2   21 o  124.841   1.7526  155.634   4.3200  153.704   5.6575  158.334   6.6904  123.924   2.2826  125.758   2.6600 -1.833168 3.505157 
1 1 1   12    2   22 o  253.115   2.0771  655.703   10.023  592.800   16.496  692.517   12.620  243.214   3.3913  263.016   2.3991 -19.80209 4.154152 
1 1 1   12    2   23 o  130.043   1.7808  168.349   4.5573  174.680   7.1711  164.060   5.9024  132.069   2.7149  128.018   2.3053 4.051239 3.561651 
1 1 1   12    2   24 o  154.578   1.9550  239.454   5.9176  238.595   9.3672  240.025   7.6337  154.322   3.0349  154.833   2.4651 -0.5103149 3.909967 
1 1 1   12    2   25 o   50.584   3.0373   25.690   3.0727   25.626   4.3522   25.753   4.3387   50.521   4.3074   50.647   4.2833 -0.1263161 6.074525 
1 1 1   12    2   26 o   72.935   2.2782   53.375   3.3204   51.325   4.7257   55.374   4.6664   71.546   3.3025   74.324   3.1392 -2.777702 4.556485 
1 1 1   12    2   27 o  121.120   1.8113  148.069   4.3543  162.176   6.0090  132.471   6.3185  127.256   2.3610  114.983   2.7476 12.27299 3.622642 
1 1 1   12    2   28 o   34.250   5.0059   13.017   3.2697   15.758   4.1832   8.7133   5.2421   39.539   5.2900   28.961   8.5002 10.57790 10.01186 
1 1 1   12    2   29 o  151.541   1.6478  229.873   4.9922  237.398   7.1769  222.820   6.9486  153.942   2.3311  149.140   2.3295 4.801224 3.295539 
1 1 1   12    2   30 o   62.076   2.7671   38.768   3.4253   42.605   4.8847   35.055   4.8046   65.114   3.7509   59.038   4.0691 6.076176 5.534172 
1 1 1   12    2   31 o   71.401   2.5004   51.268   3.5605   55.864   5.0471   46.716   5.0235   74.603   3.3827   68.198   3.6830 6.404808 5.000711 
1 1 1   12    2   32 o   18.219   5.4844  -0.4057   3.6215   2.1626   5.0896  -3.0394   5.1540   20.385   8.1841   16.052   7.3032 4.333012 10.96884 
1 1 1   12    2   33 o   53.148   3.5514   28.932   3.7226   31.691   5.0332   25.601   5.5311   56.040   4.4907   50.255   5.5030 5.785255 7.102764 
1 1 1   12    2   34 o   45.673   4.0896   21.357   3.6800   25.810   5.2465   17.044   5.1633   50.465   5.1981   40.881   6.3150 9.584335 8.179229 
1 1 1   12    2   35 o   51.260   3.3113   26.689   3.3710   25.666   5.0170   27.531   4.5516   50.320   4.9850   52.200   4.3598 -1.879219 6.622546 
1 1 1   12    2   36 o   51.040   3.8838   26.411   3.9481   28.365   5.9222   24.848   5.2969   52.706   5.6182   49.375   5.3640 3.330963 7.767615 
1 1 1   12    2   37 o   13.740   4.5929  -5.4665   3.2773  -3.2557   5.1082  -7.0130   4.2725   15.637   7.1668   11.843   5.7460 3.793724 9.185855 
1 1 1   12    2   38 o  115.888   1.8446  135.205   4.2735  140.219   6.0620  130.251   6.0254  118.036   2.5679  113.740   2.6488 4.296303 3.689152 
1 1 1   12    2   39 o   67.252   2.8662   45.174   3.8028   40.976   4.9114   51.458   6.0091   63.481   3.8684   71.024   4.2304 -7.543110 5.732395 
1 1 1   12    2   40 o   42.037   4.3696   18.603   3.6731   18.771   5.2513   18.442   5.1395   42.208   6.2207   41.865   6.1382 0.3432236 8.739252 
1 1 1   12    2   41 o   63.114   3.0712   41.061   3.8763   41.031   5.5172   41.089   5.4474   63.078   4.3733   63.149   4.3131 -0.7075882E-01 6.142376 
1 1 1   12    2   42 o   73.007   3.2033   54.834   4.6615   49.238   6.3482   61.381   6.8671   68.948   4.6037   77.066   4.4553 -8.118217 6.406522 
1 1 1   12    2   43 o   28.767   7.0195   9.8461   4.7870   9.1621   6.0133   11.030   7.9096   27.700   9.2448   29.833   10.565 -2.132822 14.03900 
1 1 1   12    2   44 o   49.450   4.5549   26.968   4.4440   31.851   6.3172   22.183   6.2529   54.314   5.8155   44.586   7.0122 9.727489 9.109889 
1 1 1   12    2   45 o   20.165   5.8136   3.3578   3.7218   4.3832   4.8047   1.8198   5.8847   20.899   8.0769   19.431   8.3640 1.468456 11.62721 
1 1 1   12    2   46 o   15.397   4.9967  -3.2059   3.7903   1.4104   4.9493  -9.7531   5.8942   17.756   7.6571   13.038   6.4217 4.718587 9.993464 
1 1 1   12    2   47 f   23.913   6.3483   6.5305   4.3547   10.706   6.2557   2.6046   6.0658   28.047   9.4293   19.780   8.5025 8.266882 12.69659 
1 1 1   12    2   48 o   17.042   5.4814  -1.7052   4.2883   2.6051   5.9524  -6.3566   6.1834   19.510   8.4053   14.574   7.0381 4.936369 10.96280 
1 1 1   12    3    0 o   74.696   3.1275   56.103   4.6546   56.103   4.6546   56.103   4.6546   74.696   3.1275   74.696   3.1275 0.000000 0.000000 
1 1 1   12    3    1 o  186.049   1.8008  346.022   6.6950  340.474   9.2503  352.124   9.7021  184.486   2.5071  187.613   2.5857 -3.127441 3.601527 
1 1 1   12    3    2 o  253.600   1.7345  638.306   8.4390  661.041   14.208  625.914   10.490  257.050   2.7637  250.150   2.0967 6.899078 3.469047 
1 1 1   12    3    3 o  448.472   2.4531  2015.70   21.333  2000.44   34.650  2025.02   27.072  447.062   3.8753  449.881   3.0087 -2.818573 4.906206 
1 1 1   12    3    4 o  283.319   1.8825  801.705   10.533  811.419   16.279  794.708   13.815  284.784   2.8581  281.854   2.4507 2.929260 3.764958 
1 1 1   12    3    5 o  271.623   1.8568  736.867   9.9363  745.247   15.488  731.005   12.953  272.924   2.8375  270.323   2.3959 2.601044 3.713668 
1 1 1   12    3    6 o  258.940   1.7523  668.834   8.7394  677.869   14.506  663.686   10.950  260.295   2.7865  257.584   2.1254 2.710785 3.504566 
1 1 1   12    3    7 o  177.685   1.7163  314.773   6.0091  321.967   9.3848  309.774   7.8231  179.395   2.6157  175.976   2.2228 3.418610 3.432567 
1 1 1   12    3    8 o  136.282   1.7303  185.207   4.4986  187.779   7.6304  183.837   5.5695  136.997   2.7849  135.568   2.0541 1.429382 3.460504 
1 1 1   12    3    9 o   39.185   4.4916   14.825   3.3627   19.820   5.5407   11.913   4.2311   44.461   6.2310   33.909   6.4709 10.55154 8.983168 
1 1 1   12    3   10 o  118.773   1.9558  141.570   4.4959  139.461   7.3239  142.845   5.6952  118.053   3.1020  119.493   2.3830 -1.440453 3.911666 
1 1 1   12    3   11 o  248.933   1.6574  619.935   8.2514  621.043   11.655  618.822   11.684  249.156   2.3389  248.709   2.3489 0.4464874 3.314742 
1 1 1   12    3   12 o  144.761   1.6852  209.193   4.8242  206.627   6.3445  212.710   7.4275  143.716   2.2073  145.807   2.5470 -2.090439 3.370417 
1 1 1   12    3   13 o  252.360   1.6704  637.091   8.4301  628.088   11.838  646.356   12.008  250.551   2.3623  254.169   2.3622 -3.617615 3.340752 
1 1 1   12    3   14 o  167.640   1.5431  281.150   5.1734  283.515   7.3539  278.832   7.2792  168.338   2.1843  166.942   2.1802 1.395981 3.086137 
1 1 1   12    3   15 o  276.550   2.0940  755.506   10.853  737.558   13.141  794.021   19.250  271.494   2.4201  281.605   3.4179 -10.11139 4.187968 
1 1 1   12    3   16 o  163.073   1.6549  264.646   5.3225  257.750   6.9302  274.562   8.3110  160.504   2.1589  165.641   2.5087 -5.136887 3.309749 
1 1 1   12    3   17 o  113.824   1.6861  129.691   3.8370  133.185   5.4115  126.159   5.4415  115.368   2.3453  112.281   2.4231 3.086807 3.372258 
1 1 1   12    3   18 o   73.959   2.1548   54.757   3.1865   55.285   4.5680   54.256   4.4473   74.305   3.0738   73.613   3.0208 0.6926498 4.309655 
1 1 1   12    3   19 o   84.526   1.9762   71.545   3.3397   70.962   4.7743   72.105   4.6735   84.187   2.8355   84.865   2.7535 -0.6782303 3.952433 
1 1 1   12    3   20 o  182.193   1.5451  332.196   5.6302  329.792   7.9610  334.602   7.9636  181.533   2.1927  182.853   2.1776 -1.319931 3.090289 
1 1 1   12    3   21 o   78.260   2.4040   61.330   3.7471   61.726   5.5672   61.001   5.0664   78.484   3.5467   78.035   3.2462 0.4490967 4.808037 
1 1 1   12    3   22 o  138.764   1.7280  191.289   4.7181  200.808   7.4452  184.900   6.0992  141.614   2.6287  135.913   2.2438 5.700851 3.456094 
1 1 1   12    3   23 o   53.753   2.8250   29.111   3.0144   33.343   4.2770   24.933   4.2491   57.663   3.7086   49.842   4.2626 7.821171 5.650070 
1 1 1   12    3   24 o   84.548   2.1802   71.621   3.6860   69.872   5.1972   73.392   5.2286   83.508   3.1118   85.589   3.0545 -2.080566 4.360435 
1 1 1   12    3   25 o   65.957   2.7037   44.380   3.4810   39.778   5.3856   47.683   4.5620   62.944   4.2781   68.970   3.3072 -6.026169 5.407420 
1 1 1   12    3   26 o   96.859   1.8497   93.910   3.5818   90.502   4.9970   97.512   5.1368   95.051   2.6286   98.666   2.6031 -3.614128 3.699432 
1 1 1   12    3   27 o   11.928   4.0712  -6.5261   2.9222  -7.7539   4.1820  -5.3546   4.0849   11.429   5.5775   12.427   5.9320 -0.9987917 8.142320 
1 1 1   12    3   28 o  167.436   1.6063  280.768   5.3790  280.891   7.6242  280.646   7.5900  167.472   2.2763  167.400   2.2670 0.7223511E-01 3.212604 
1 1 1   12    3   29 o   80.310   2.7286   65.418   4.3412   72.695   5.9916   57.375   6.2988   85.089   3.5208   75.531   4.1696 9.557770 5.457276 
1 1 1   12    3   30 o   99.818   1.9591  100.065   3.9046   95.361   5.5914  104.543   5.4549   97.515   2.8670  102.121   2.6708 -4.606163 3.918249 
1 1 1   12    3   31 o   96.871   2.0680   94.111   4.0063   95.656   5.6710   92.571   5.6605   97.667   2.9032   96.075   2.9459 1.591949 4.136057 
1 1 1   12    3   32 o   26.624   6.9693   6.2218   4.2717   7.0504   4.6969   2.2570   10.275   26.177   8.1273   27.071   11.324 -0.8936062 13.93864 
1 1 1   12    3   33 o   20.590   5.4978   2.6784   3.2135   5.4067   4.7344   0.3477   4.3759   23.856   8.2004   17.324   7.3252 6.531092 10.99570 
1 1 1   12    3   34 o   53.941   3.4924   29.746   3.7061   23.616   5.2334   35.913   5.2492   48.242   5.4240   59.639   4.4008 -11.39727 6.984768 
1 1 1   12    3   35 o   42.352   4.7823   19.739   3.6357   15.575   6.0958   22.037   4.5296   38.063   8.2403   46.641   4.8559 -8.578110 9.564581 
1 1 1   12    3   36 o   15.480   4.8901  -1.6216   3.0942  -2.3604   4.4325  -0.9193   4.3214   15.007   6.8128   15.954   7.0169 -0.9470797 9.780147 
1 1 1   12    3   37 o   37.168   4.6244   14.258   3.3383   12.221   4.3927   17.041   5.1359   33.757   6.7449   40.579   6.3283 -6.821453 9.248870 
1 1 1   12    3   38 o   30.553   5.2289   10.504   3.4923   4.3060   5.2595   15.391   4.6704   22.567   8.5237   38.540   6.0592 -15.97291 10.45789 
1 1 1   12    3   39 o   26.621   5.2529   7.5604   3.0985   3.9083   4.3333   11.381   4.4324   20.985   7.7763   32.257   7.0641 -11.27188 10.50584 
1 1 1   12    3   40 o   52.037   5.1065   29.593   5.0518   22.602   7.1090   36.726   7.1802   44.958   8.2111   59.116   6.0730 -14.15748 10.21295 
1 1 1   12    3   41 o   43.302   4.3277   19.889   3.7466   20.638   5.3634   19.174   5.2360   44.116   6.0788   42.489   6.1615 1.626747 8.655410 
1 1 1   12    3   42 o   57.968   4.6284   34.382   5.1158   30.765   6.2270   41.893   8.9730   53.943   5.7719   61.994   7.2370 -8.051262 9.256777 
1 1 1   12    3   43 o   25.630   6.2936   7.0704   4.2244   2.8892   5.9862   11.218   5.9623   20.924   8.6911   30.336   9.1050 -9.412096 12.58716 
1 1 1   12    3   44 o   27.211   6.4498   8.9330   4.1606   10.076   5.8773   7.7844   5.8908   28.641   9.1237   25.780   9.1191 2.861187 12.89963 
1 1 1   12    3   45 o   23.239   6.3430   5.6312   4.3200   2.8612   6.1416   8.3437   6.0776   20.517   8.6769   25.962   9.2545 -5.444605 12.68599 
1 1 1   12    3   46 o   19.896   5.9510   2.6410   4.1567   0.6046   5.8609   4.7021   5.8963   18.178   8.0636   21.614   8.7542 -3.435596 11.90198 
1 1 1   12    3   47 o   19.779   6.1879   1.1541   5.0742  -5.8015   8.7487   4.6800   6.2289   17.911   8.5808   21.648   8.9180 -3.736801 12.37580 
1 1 1   12    3   48 o   19.023   5.8528   1.5155   4.3439   4.7357   5.9106  -2.2668   6.4057   21.282   8.7137   16.765   7.8163 4.517056 11.70565 
1 1 1   12    4    0 o  186.344   2.1918  347.432   8.1660  347.432   8.1660  347.432   8.1660  186.344   2.1918  186.344   2.1918 0.000000 0.000000 
1 1 1   12    4    1 o  192.771   1.9160  367.191   6.4635  381.235   12.843  362.427   7.4797  195.189   3.2899  190.353   1.9647 4.836288 3.831908 
1 1 1   12    4    2 o  271.753   2.0752  737.772   10.626  742.180   18.459  735.587   12.995  272.336   3.3890  271.170   2.3960 1.165497 4.150437 
1 1 1   12    4    3 o   84.168   2.7519   72.446   4.1963   67.235   7.6639   74.677   5.0148   81.943   4.6764   86.394   2.9023 -4.451035 5.503823 
1 1 1   12    4    4 o   83.657   2.2617   69.184   3.7234   74.600   5.9011   65.602   4.7994   86.340   3.4174   80.973   2.9636 5.366913 4.523379 
1 1 1   12    4    5 o  289.779   2.0330  836.391   10.232  847.751   20.446  832.595   11.819  291.048   3.5124  288.509   2.0482 2.539429 4.066031 
1 1 1   12    4    6 o  198.674   1.6976  395.945   6.6515  388.187   10.248  401.592   8.7433  196.982   2.6013  200.367   2.1818 -3.385132 3.395198 
1 1 1   12    4    7 o  309.213   1.9065  959.123   11.430  946.145   18.543  967.076   14.515  307.503   3.0151  310.923   2.3342 -3.419861 3.813027 
1 1 1   12    4    8 o  155.747   1.6638  241.757   4.9742  245.863   8.3290  239.480   6.2017  156.763   2.6566  154.730   2.0040 2.032578 3.327681 
1 1 1   12    4    9 o  102.609   2.7413  108.094   4.3373  101.178   10.005  109.695   4.8130  100.501   4.9776  104.716   2.2981 -4.215004 5.482536 
1 1 1   12    4   10 o  109.554   1.7806  120.076   3.8997  115.298   5.4869  124.953   5.5437  107.352   2.5556  111.757   2.4802 -4.405792 3.561253 
1 1 1   12    4   11 o  117.331   1.7172  137.728   4.0293  135.427   5.6854  140.050   5.7113  116.346   2.4433  118.316   2.4136 -1.969856 3.434395 
1 1 1   12    4   12 o   74.018   2.3146   53.347   3.3747   63.917   5.3713   46.453   4.3377   79.909   3.3609   68.127   3.1835 11.78226 4.629279 
1 1 1   12    4   13 o  171.477   1.8468  290.064   6.0061  281.519   7.3498  307.241   10.420  167.746   2.1908  175.208   2.9736 -7.461609 3.693508 
1 1 1   12    4   14 o   16.911   5.0802  -0.1363   3.0524   1.2538   4.0670  -1.9293   4.6189   17.877   7.2586   15.945   7.1096 1.932107 10.16037 
1 1 1   12    4   15 o  283.979   1.7567  806.935   9.9769  812.933   14.181  801.056   14.039  285.023   2.4878  282.934   2.4809 2.089325 3.513378 
1 1 1   12    4   16 o   72.279   2.2277   52.312   3.2159   52.520   4.4390   52.083   4.6655   72.432   3.0642   72.126   3.2343 0.3060074 4.455307 
1 1 1   12    4   17 o   94.111   1.7770   88.545   3.3410   90.494   4.8617   86.801   4.5990   95.090   2.5564   93.132   2.4691 1.958023 3.554058 
1 1 1   12    4   18 f  214.894   1.5671  462.005   6.7340  467.572   9.6358  456.690   9.4147  216.158   2.2289  213.630   2.2035 2.528397 3.134220 
1 1 1   12    4   19 o   83.134   2.1900   69.058   3.5802   70.068   5.6185   68.368   4.6454   83.634   3.3590   82.635   2.8108 0.9992752 4.379910 
1 1 1   12    4   20 o  175.332   1.6514  306.430   5.7054  314.826   8.9182  300.613   7.4233  177.345   2.5144  173.319   2.1415 4.025833 3.302748 
1 1 1   12    4   21 o  137.769   1.6923  190.310   4.6247  192.592   6.1786  187.401   6.9740  138.719   2.2270  136.819   2.5486 1.900116 3.384533 
1 1 1   12    4   22 f  131.444   1.7292  172.841   4.4806  173.768   6.9592  172.185   5.8559  131.732   2.6414  131.156   2.2324 0.5758362 3.458416 
1 1 1   12    4   23 o  140.772   1.6744  198.075   4.6800  200.971   7.0796  195.827   6.2372  141.675   2.4985  139.868   2.2297 1.806946 3.348724 
1 1 1   12    4   24 o   96.198   1.9535   92.633   3.7514   91.901   5.1395   93.467   5.4881   95.796   2.6826   96.600   2.8406 -0.8042068 3.907090 
1 1 1   12    4   25 o  148.081   1.5959  219.482   4.7239  220.982   6.8048  218.086   6.5630  148.567   2.2902  147.596   2.2233 0.9716644 3.191851 
1 1 1   12    4   26 o   23.075   5.1494   5.0620   2.8159   7.7038   3.9693   2.3856   3.9952   27.101   7.1994   19.049   7.3645 8.051962 10.29887 
1 1 1   12    4   27 o   85.186   2.2452   72.843   3.7603   72.294   5.8730   73.225   4.8953   84.892   3.4591   85.479   2.8634 -0.5868530 4.490498 
1 1 1   12    4   28 o  115.351   1.7713  133.284   4.0857  134.415   5.8412  132.201   5.7169  115.829   2.5215  114.874   2.4883 0.9552307 3.542568 
1 1 1   12    4   29 o   35.919   4.4797   13.248   3.1316   15.356   4.5592   11.366   4.3090   38.966   5.8502   32.872   6.7857 6.094120 8.959367 
1 1 1   12    4   30 o   90.068   2.3167   81.315   4.1058   80.849   5.3407   81.989   6.4200   89.781   2.9743   90.355   3.5527 -0.5732269 4.633325 
1 1 1   12    4   31 o   28.376   5.7231   8.2653   3.4237   6.5525   4.6045   10.383   5.1202   25.466   8.0719   31.285   8.1156 -5.818520 11.44628 
1 1 1   12    4   32 o   28.657   5.6749   8.7013   3.3956   9.6560   4.7356   7.6911   4.8714   30.113   7.8018   27.201   8.2433 2.911831 11.34988 
1 1 1   12    4   33 o   99.507   2.0250   99.683   4.0181   93.742   5.7875  105.211   5.5831   96.619   2.9950  102.396   2.7262 -5.776703 4.049974 
1 1 1   12    4   34 o   87.337   2.7544   77.717   4.6189   73.688   7.5829   80.094   5.8240   85.418   4.4387   89.256   3.2625 -3.837906 5.508724 
1 1 1   12    4   35 o  110.065   1.9229  121.794   4.2277  116.922   6.0424  126.466   5.9175  107.893   2.8002  112.238   2.6361 -4.345482 3.845798 
1 1 1   12    4   36 o   87.131   2.1359   76.332   3.7197   78.345   5.3803   74.488   5.1482   88.225   3.0492   86.036   2.9919 2.189049 4.271881 
1 1 1   12    4   37 o   34.989   4.6103   13.135   3.1190   10.366   4.4969   15.703   4.3298   30.875   7.3732   39.102   5.5366 -8.226456 9.220530 
1 1 1   12    4   38 o   61.773   2.7409   38.731   3.3861   38.288   4.7537   39.188   4.8243   61.415   3.8701   62.130   3.8825 -0.7145386 5.481875 
1 1 1   12    4   39 o   35.129   5.0962   13.656   3.4746   11.245   5.2823   15.496   4.6130   31.697   8.2527   38.560   5.9815 -6.863031 10.19240 
1 1 1   12    4   40 o   44.834   4.0925   20.829   3.5995   15.830   4.8589   26.909   5.3587   38.754   6.2688   50.913   5.2626 -12.15919 8.184926 
1 1 1   12    4   41 f   16.264   5.4183  -5.7252   4.5818  -5.7943   6.1334  -5.6380   6.8920   15.644   7.3856   16.885   7.9300 -1.241322 10.83664 
1 1 1   12    4   42 o   59.901   3.8797   37.763   4.6460   38.630   6.6915   36.956   6.4556   60.543   5.5262   59.260   5.4469 1.283005 7.759380 
1 1 1   12    4   43 o   24.830   6.3961   6.8455   4.1278   7.1957   5.8002   6.4861   5.8757   25.223   9.0359   24.436   9.0551 0.7872944 12.79229 
1 1 1   12    4   44 o   19.329   6.0652  -0.8671   4.4633   3.9544   7.6646  -3.3411   5.4903   23.083   9.7242   15.575   7.2516 7.508731 12.13038 
1 1 1   12    4   45 o   20.062   5.6501   0.0055   4.1587  -8.5193   5.8069   8.9817   5.9586   13.451   6.5662   26.672   9.1968 -13.22088 11.30022 
1 1 1   12    4   46 o   27.773   6.5081   10.261   4.2369   11.089   5.8181   9.3258   6.1821   28.953   9.0569   26.594   9.3484 2.359053 13.01614 
1 1 1   12    4   47 o   20.325   5.9104   2.5705   4.1768   7.5642   5.9725  -2.2095   5.8433   24.416   9.1131   16.234   7.5288 8.181864 11.82079 
1 1 1   12    4   48 o   23.671   6.8708   6.7853   4.9821   7.4677   8.8667   6.4705   6.0228   24.421   10.381   22.922   9.0036 1.498812 13.74151 
1 1 1   12    5    0 o   58.029   4.2906   34.241   4.9252   34.241   4.9252   34.241   4.9252   58.029   4.2906   58.029   4.2906 0.000000 0.000000 
1 1 1   12    5    1 o  284.845   1.8889  810.137   10.608  821.039   16.500  802.457   13.849  286.465   2.8800  283.225   2.4448 3.240173 3.777765 
1 1 1   12    5    2 o  188.720   1.8772  353.763   6.6269  363.467   11.736  349.220   8.0295  190.592   3.0788  186.848   2.1487 3.744873 3.754470 
1 1 1   12    5    3 o  319.404   1.9433  1019.61   11.978  1024.69   19.751  1016.66   15.064  320.012   3.0859  318.796   2.3627 1.216400 3.886533 
1 1 1   12    5    4 o  386.888   2.4292  1497.55   16.369  1498.72   32.466  1497.15   18.955  386.918   4.1955  386.857   2.4498 0.6179810E-01 4.858363 
1 1 1   12    5    5 o  178.156   1.7768  318.403   5.4972  315.756   10.927  319.300   6.3607  177.641   3.0756  178.672   1.7800 -1.030273 3.553516 
1 1 1   12    5    6 o   67.857   2.6973   44.350   3.2178   49.751   6.4617   42.569   3.7106   70.486   4.5837   65.227   2.8444 5.258453 5.394532 
1 1 1   12    5    7 o  226.037   1.9259  505.122   7.6962  524.133   15.050  498.391   8.9556  228.857   3.2882  223.217   2.0060 5.640274 3.851781 
1 1 1   12    5    8 o   84.932   2.5181   73.003   4.0821   69.442   6.8025   75.007   5.1031   83.284   4.0839   86.581   2.9470 -3.296577 5.036187 
1 1 1   12    5    9 o  340.711   2.7796  1161.52   18.936  1136.63   26.406  1187.87   27.168  336.956   3.9183  344.466   3.9436 -7.509521 5.559175 
1 1 1   12    5   10 o  106.277   2.0717  112.823   4.3977  109.374   6.0348  116.728   6.4220  104.549   2.8861  108.005   2.9730 -3.455627 4.143450 
1 1 1   12    5   11 o  145.237   2.0362  211.430   5.3606  211.912   6.3601  210.249   9.9614  145.544   2.1849  144.930   3.4366 0.6132355 4.072374 
1 1 1   12    5   12 o   98.925   2.0863   97.882   4.1111   97.317   5.5624   98.564   6.1031   98.614   2.8203   99.237   3.0750 -0.6231995 4.172510 
1 1 1   12    5   13 f   76.444   2.2404   58.534   3.4163   59.043   4.6773   57.951   5.0019   76.804   3.0450   76.084   3.2871 0.7192612 4.480709 
1 1 1   12    5   14 o  110.642   1.8527  122.618   4.0530  121.760   6.2080  123.257   5.3508  110.298   2.8142  110.987   2.4105 -0.6883316 3.705460 
1 1 1   12    5   15 o  102.896   1.7741  105.974   3.6499  104.771   5.2099  107.133   5.1148  102.321   2.5459  103.470   2.4716 -1.148880 3.548288 
1 1 1   12    5   16 o  212.584   1.5627  451.884   6.6417  462.941   9.5511  441.531   9.2420  215.100   2.2202  210.068   2.1998 5.031616 3.125379 
1 1 1   12    5   17 o  232.057   1.7330  538.922   7.9631  538.872   12.148  538.960   10.545  232.035   2.6176  232.079   2.2718 -0.4397583E-01 3.465998 
1 1 1   12    5   18 o  187.441   1.6591  351.425   6.1713  353.203   9.3380  350.047   8.2231  187.852   2.4855  187.029   2.1983 0.8227997 3.318162 
1 1 1   12    5   19 o  186.491   1.6284  347.807   6.0299  345.855   8.0477  350.306   9.1049  185.904   2.1645  187.079   2.4335 -1.174576 3.256789 
1 1 1   12    5   20 o   80.851   2.1639   65.192   3.4752   63.235   4.6217   67.738   5.2716   79.466   2.9079   82.235   3.2052 -2.768997 4.327724 
1 1 1   12    5   21 f   53.817   2.7321   29.081   2.9361   30.528   4.1176   27.585   4.1879   55.185   3.7307   52.449   3.9923 2.736115 5.464162 
1 1 1   12    5   22 o   24.524   5.0746   6.0769   2.8362   2.8121   4.1542   8.9272   3.8816   19.877   7.5555   29.171   6.7766 -9.293972 10.14926 
1 1 1   12    5   23 o   60.751   2.6791   37.498   3.2112   32.929   4.7528   41.334   4.3557   57.285   4.1484   64.217   3.3914 -6.932976 5.358233 
1 1 1   12    5   24 o   65.773   2.4696   43.446   3.2395   44.556   4.4516   42.197   4.7230   66.674   3.3383   64.871   3.6403 1.803368 4.939246 
1 1 1   12    5   25 o   66.885   2.3971   44.860   3.2057   43.613   4.5284   46.111   4.5386   65.951   3.4332   67.818   3.3462 -1.867050 4.794115 
1 1 1   12    5   26 o   29.819   4.9025   8.2019   3.1321   15.635   4.9599   3.2718   4.0394   39.344   6.3033   20.295   7.5105 19.04876 9.805028 
1 1 1   12    5   27 o   94.965   1.9374   90.196   3.6733   93.087   5.3860   87.682   5.0228   96.381   2.7941   93.549   2.6846 2.832176 3.874804 
1 1 1   12    5   28 o  170.788   1.7497  291.549   5.8995  296.376   9.1389  288.102   7.7245  171.972   2.6571  169.603   2.2772 2.369583 3.499423 
1 1 1   12    5   29 o   27.593   5.6343   8.1428   3.3966   10.259   4.3919   4.9927   5.3579   31.154   7.1895   24.031   8.6770 7.123049 11.26854 
1 1 1   12    5   30 o  130.366   1.8638  170.236   4.8474  168.863   6.6135  171.829   7.1258  129.808   2.5474  130.924   2.7213 -1.115585 3.727594 
1 1 1   12    5   31 o   32.391   5.2686   11.743   3.4757   15.409   4.4999   6.3207   5.4724   39.017   5.7667   25.765   8.8192 13.25113 10.53724 
1 1 1   12    5   32 o   57.358   3.0596   33.700   3.4523   28.748   5.0988   37.892   4.6912   53.353   4.7784   61.362   3.8225 -8.008911 6.119184 
1 1 1   12    5   33 o   21.945   5.8487   3.2856   3.4313   5.6590   5.6647   1.9101   4.3125   25.012   8.9328   18.877   7.5522 6.134798 11.69744 
1 1 1   12    5   34 o   55.342   3.2101   31.310   3.5011   28.347   5.2660   33.658   4.6871   52.909   4.9765   57.774   4.0564 -4.864361 6.420233 
1 1 1   12    5   35 o   44.140   3.8688   20.104   3.3457   15.641   4.7576   24.471   4.7058   39.135   6.0785   49.145   4.7877 -10.01019 7.737590 
1 1 1   12    5   36 o   81.082   2.2491   66.320   3.6420   63.261   5.2022   69.261   5.1003   79.226   3.2832   82.938   3.0748 -3.711433 4.498173 
1 1 1   12    5   37 o   25.154   5.5321   6.6595   3.0834   7.5204   4.4489   5.8637   4.2772   26.453   7.8501   23.855   7.7969 2.597717 11.06413 
1 1 1   12    5   38 o   72.315   2.4440   52.991   3.5311   50.802   5.0291   55.119   4.9592   70.817   3.5508   73.814   3.3592 -2.997627 4.888012 
1 1 1   12    5   39 o   43.932   3.6294   19.836   3.1776   17.658   4.3507   22.326   4.6521   41.322   5.2643   46.541   4.9978 -5.218689 7.258865 
1 1 1   12    5   40 o   27.240   5.9930   8.3332   3.7620   10.690   4.9729   5.1793   5.7521   30.793   8.0027   23.686   8.9230 7.107296 11.98594 
1 1 1   12    5   41 o   41.576   4.8258   18.191   3.9517   16.446   5.0813   20.860   6.2859   39.253   6.4725   43.899   7.1595 -4.646019 9.651528 
1 1 1   12    5   42 o   32.179   7.3056   11.748   4.9466   10.243   5.8545   15.503   9.2481   29.480   9.0578   34.877   11.465 -5.396996 14.61115 
1 1 1   12    5   43 o   22.375   6.5716   3.7658   4.7985   1.5771   8.0410   4.9764   5.9800   21.913   9.6053   22.837   8.9713 -0.9237480 13.14323 
1 1 1   12    5   44 o   21.191   6.0631   3.3000   4.1391   6.1789   5.7681   0.2438   5.9430   23.828   8.9435   18.554   8.1890 5.274570 12.12624 
1 1 1   12    5   45 o   21.859   6.0192   3.7474   4.2053  -1.5505   5.9512   9.0310   5.9432   17.049   7.7811   26.669   9.1858 -9.619774 12.03849 
1 1 1   12    5   46 o   35.868   5.7062   16.128   4.3509   8.1154   6.0131   24.932   6.3033   25.217   9.1837   46.518   6.7751 -21.30108 11.41233 
1 1 1   12    5   47 o   22.769   6.3092   5.8748   4.2664   8.0425   6.0222   3.6906   6.0452   24.921   9.1794   20.616   8.6581 4.305679 12.61834 
1 1 1   12    5   48 o   23.127   6.2933   6.1747   4.3040   2.4606   5.8693   10.495   6.3303   19.127   8.2945   27.126   9.4670 -7.998217 12.58663 
1 1 1   12    6    0 o  351.519   3.4367  1238.61   22.683  1241.16   27.696  1233.41   39.534  352.149   3.9335  350.889   5.6366 0.000000 0.000000 
1 1 1   12    6    1 o  177.073   1.8053  313.435   5.7713  314.244   10.820  313.114   6.8230  177.217   3.0527  176.930   1.9282 0.2877960 3.610618 
1 1 1   12    6    2 o  335.787   2.2574  1143.11   13.975  1089.55   24.940  1167.62   16.874  329.935   3.7795  341.639   2.4695 -11.70450 4.514752 
1 1 1   12    6    3 o  117.690   1.9705  138.602   4.2148  138.521   7.8074  138.636   5.0070  117.654   3.3180  117.727   2.1265 -0.7313538E-01 3.940963 
1 1 1   12    6    4 o  268.010   1.9934  719.782   9.7211  715.952   17.950  721.372   11.564  267.476   3.3555  268.543   2.1530 -1.067841 3.986835 
1 1 1   12    6    5 o  162.651   2.2603   0.0000   0.0000  ?   ?   264.642   7.3527  ?   ?   162.651   2.2603      ?      ? 
1 1 1   12    6    6 o  169.679   2.3786  286.908   7.3003  290.980   13.681  285.287   8.6319  170.490   4.0122  168.868   2.5558 1.622452 4.757123 
1 1 1   12    6    7 o  162.434   1.9969  264.598   6.4046  260.102   9.8323  267.911   8.4411  161.226   3.0492  163.643   2.5791 -2.417252 3.993703 
1 1 1   12    6    8 o  392.853   2.7639  1546.53   21.357  1536.44   33.319  1553.56   27.825  391.726   4.2529  393.980   3.5312 -2.253662 5.527812 
1 1 1   12    6    9 o  171.820   1.6959  294.220   5.7111  300.921   9.0729  289.823   7.3500  173.428   2.6158  170.213   2.1590 3.214691 3.391713 
1 1 1   12    6   10 o  178.051   1.9843  319.379   6.5487  311.426   11.644  323.059   7.9198  176.398   3.3006  179.704   2.2036 -3.306580 3.968593 
1 1 1   12    6   11 o   38.937   4.4155   15.886   3.1082   16.696   3.8158   14.289   5.3584   40.823   4.6737   37.052   7.4929 3.770435 8.831017 
1 1 1   12    6   12 o  155.301   1.6971  241.691   5.1678  243.240   6.6906  239.400   8.1365  155.927   2.1454  154.674   2.6302 1.253006 3.394212 
1 1 1   12    6   13 o  231.485   1.9883  538.477   8.6799  542.925   10.655  529.700   14.966  232.944   2.2870  230.026   3.2532 2.918396 3.976618 
1 1 1   12    6   14 o  164.451   1.7101  271.229   5.5326  274.111   7.2224  267.136   8.6070  165.520   2.1817  163.382   2.6340 2.138779 3.420238 
1 1 1   12    6   15 f  362.608   2.3570  1316.28   17.092  1337.31   24.336  1295.80   24.010  365.468   3.3295  359.749   3.3371 5.718323 4.713954 
1 1 1   12    6   16 o  179.552   1.8804  324.312   6.3852  317.545   10.934  327.813   7.8656  178.099   3.0698  181.006   2.1727 -2.906631 3.760888 
1 1 1   12    6   17 o  245.174   1.6434  600.927   8.0537  583.427   11.162  619.934   11.632  241.456   2.3113  248.893   2.3368 -7.437698 3.286768 
1 1 1   12    6   18 o   99.254   1.7702   98.566   3.5124   94.506   4.9179  102.794   5.0183   97.167   2.5306  101.341   2.4759 -4.173508 3.540392 
1 1 1   12    6   19 o  116.664   1.6317  136.202   3.8068  133.816   5.3522  138.644   5.4156  115.631   2.3144  117.698   2.3006 -2.067863 3.263301 
1 1 1   12    6   20 o   85.343   2.0245   73.142   3.4381   75.297   4.6753   70.603   5.0735   86.723   2.6955   83.963   3.0213 2.759506 4.048940 
1 1 1   12    6   21 o  141.168   1.5647  199.458   4.4173  196.202   6.2306  202.748   6.2636  140.009   2.2251  142.327   2.2004 -2.317856 3.129348 
1 1 1   12    6   22 o  220.208   1.7302  488.309   7.5608  458.839   11.211  512.897   10.240  214.059   2.6187  226.356   2.2620 -12.29782 3.460326 
1 1 1   12    6   23 o  134.078   1.7022  179.504   4.5257  183.526   6.8980  176.465   5.9969  135.383   2.5476  132.772   2.2583 2.611374 3.404454 
1 1 1   12    6   24 f  168.294   1.6709  283.833   5.6068  287.259   7.6604  279.880   8.2284  169.397   2.2611  167.190   2.4608 2.206329 3.341855 
1 1 1   12    6   25 o  114.299   1.7437  130.822   3.9784  130.965   5.8102  130.696   5.4589  114.352   2.5405  114.245   2.3891 0.1070480 3.487396 
1 1 1   12    6   26 o  142.972   1.6195  204.499   4.6263  208.625   6.7201  200.781   6.3784  144.339   2.3279  141.605   2.2522 2.733353 3.239039 
1 1 1   12    6   27 o  123.637   1.7129  152.817   4.2314  161.699   6.1333  144.749   5.8453  127.060   2.4135  120.215   2.4312 6.844971 3.425776 
1 1 1   12    6   28 o  198.837   1.7888  397.428   7.0437  405.862   9.3842  386.545   10.660  201.291   2.3310  196.383   2.7140 4.907257 3.577638 
1 1 1   12    6   29 o   90.960   2.3781   82.732   4.3079   86.473   6.4501   79.720   5.7880   92.797   3.4754   89.124   3.2472 3.673431 4.756286 
1 1 1   12    6   30 o  110.513   1.8686  122.337   4.1276  124.253   5.9592  120.570   5.7226  111.341   2.6761  109.684   2.6087 1.656487 3.737209 
1 1 1   12    6   31 o   19.641   5.5298   2.1574   3.1901   2.0764   5.1588   2.2075   4.0592   20.426   8.2232   18.855   7.3955 1.570189 11.05962 
1 1 1   12    6   32 o   67.877   3.2712   46.377   4.4045   54.972   6.4187   38.727   6.0551   73.842   4.3462   61.912   4.8900 11.93016 6.542346 
1 1 1   12    6   33 o   82.461   2.3603   68.611   3.8781   72.730   5.3728   64.130   5.6035   85.077   3.1576   79.844   3.5091 5.233368 4.720589 
1 1 1   12    6   34 o  154.181   1.7840  238.443   5.4600  238.974   8.2452  238.028   7.2866  154.303   2.6717  154.059   2.3649 0.2444763 3.568029 
1 1 1   12    6   35 o   69.645   2.5477   48.547   3.5363   54.136   5.2451   43.889   4.7882   73.299   3.5779   65.991   3.6279 7.308144 5.095370 
1 1 1   12    6   36 o   60.844   2.7959   37.473   3.4005   36.018   4.8036   38.934   4.8143   59.647   4.0268   62.041   3.8800 -2.394295 5.591855 
1 1 1   12    6   37 o   44.325   3.6213   20.135   3.2057   19.108   4.5626   21.136   4.5051   43.174   5.2840   45.475   4.9534 -2.301151 7.242671 
1 1 1   12    6   38 o   46.625   3.4886   22.383   3.2186   26.403   4.5982   18.522   4.5068   50.839   4.5223   42.411   5.3133 8.428402 6.977226 
1 1 1   12    6   39 o   68.845   2.6908   47.083   3.6552   38.558   4.7788   59.103   5.6743   61.495   3.8855   76.194   3.7236 -14.69965 5.381656 
1 1 1   12    6   40 o   26.679   6.2192   6.6157   4.2613   12.987   6.3199   1.3044   5.7703   33.499   9.1690   19.859   8.4051 13.64030 12.43845 
1 1 1   12    6   41 o   66.615   3.9129   46.849   4.7776   47.395   5.7447   45.622   8.6034   67.890   4.2309   65.341   6.5834 2.548813 7.825761 
1 1 1   12    6   42 o   22.312   6.6158   2.8350   4.7579   4.3769   8.1233   2.0298   5.8702   24.365   10.122   20.260   8.5213 4.104767 13.23163 
1 1 1   12    6   43 o   35.288   7.3862   14.952   5.2022   12.856   6.1781   20.058   9.6444   32.269   9.1509   38.308   11.597 -6.038734 14.77247 
1 1 1   12    6   44 o   20.330   6.0018   1.6830   4.3112   6.0518   6.1884  -2.4368   6.0094   23.824   9.1748   16.836   7.7401 6.988070 12.00360 
1 1 1   12    6   45 o   19.747   5.8100   2.0532   4.0824   5.9702   5.5835  -2.4461   5.9841   22.976   8.7516   16.518   7.6443 6.458300 11.62009 
1 1 1   12    6   46 o   15.392   5.1156  -3.5567   4.0388  -3.9391   5.5882  -3.1384   5.8439   15.001   7.0726   15.784   7.3928 -0.7828846 10.23116 
1 1 1   12    6   47 o   24.587   6.3260   7.4527   4.1657   4.5213   5.7589   10.670   6.0329   21.156   8.6214   28.018   9.2599 -6.862713 12.65204 
1 1 1   12    6   48 o   19.418   6.2637   0.4622   5.1027  -1.6991   6.2908   4.6194   8.7247   16.698   7.7699   22.138   9.8267 -5.439528 12.52741 
1 1 1   12    7    0 o  357.640   3.2706  1295.98   20.609  1313.67   24.106  1247.92   39.732  362.335   3.3271  352.944   5.6318 0.000000 0.000000 
1 1 1   12    7    1 o  151.276   1.7131  228.912   5.0677  229.020   8.0622  228.841   6.5159  151.300   2.6643  151.252   2.1540 0.4730225E-01 3.426118 
1 1 1   12    7    2 o  131.386   1.6958  171.514   4.2381  176.455   7.2590  168.959   5.2202  132.804   2.7330  129.967   2.0083 2.836746 3.391506 
1 1 1   12    7    3 o  100.149   2.2004  100.874   4.0857   98.992   7.2731  101.742   4.9387   99.452   3.6566  100.847   2.4486 -1.395874 4.400708 
1 1 1   12    7    4 o  257.201   2.0176  663.906   9.8726  655.275   16.732  668.515   12.228  255.893   3.2694  258.509   2.3651 -2.615768 4.035168 
1 1 1   12    7    5 o  247.407   1.9930  614.084   9.3644  607.118   15.937  617.757   11.573  246.311   3.2350  248.502   2.3286 -2.190796 3.985946 
1 1 1   12    7    6 o  408.326   2.5936  1682.20   19.365  1635.64   35.248  1702.33   23.175  404.169   4.3606  412.482   2.8092 -8.313477 5.187115 
1 1 1   12    7    7 o  359.253   2.3025  1297.98   14.491  1278.31   28.374  1304.93   16.855  357.338   3.9702  361.169   2.3333 -3.831024 4.605092 
1 1 1   12    7    8 o  310.079   2.2004  956.079   12.123  975.433   23.423  948.997   14.169  312.160   3.7518  307.999   2.3001 4.161072 4.400705 
1 1 1   12    7    9 o  250.339   1.7382  629.516   8.3732  617.627   13.816  636.417   10.527  248.448   2.7805  252.231   2.0867 -3.783539 3.476404 
1 1 1   12    7   10 o  332.828   2.3237  1101.19   13.628  1124.70   26.685  1092.90   15.851  335.146   3.9811  330.511   2.3979 4.635010 4.647476 
1 1 1   12    7   11 o  173.566   1.6120  298.628   5.3062  310.034   9.1651  292.876   6.5078  176.023   2.6034  171.108   1.9017 4.915298 3.223965 
1 1 1   12    7   12 o  211.183   1.5628  446.226   6.6004  451.613   9.3267  440.822   9.3420  212.460   2.1949  209.905   2.2253 2.555099 3.125636 
1 1 1   12    7   13 o  120.016   1.8405  144.143   4.4175  144.199   6.2906  144.087   6.2049  120.039   2.6202  119.994   2.5855 0.4552460E-01 3.681099 
1 1 1   12    7   14 o  163.067   1.6282  266.471   5.2594  263.058   7.9845  269.087   6.9900  162.137   2.4623  163.998   2.1311 -1.861084 3.256455 
1 1 1   12    7   15 o  144.193   1.5456  208.044   4.4569  205.984   6.3169  210.086   6.2891  143.482   2.2013  144.905   2.1701 -1.422775 3.091102 
1 1 1   12    7   16 o  162.633   1.6883  264.778   5.4031  265.212   7.0412  264.156   8.4261  162.806   2.1624  162.461   2.5933 0.3449707 3.376575 
1 1 1   12    7   17 o   77.309   2.3028   59.810   3.5161   59.557   4.6171   60.159   5.4252   77.124   2.9933   77.495   3.5004 -0.3706055 4.605690 
1 1 1   12    7   18 o   81.629   2.3699   66.496   3.8545   64.021   5.1925   69.533   5.7524   79.949   3.2474   83.310   3.4524 -3.361870 4.739705 
1 1 1   12    7   19 o  190.717   1.5302  363.994   5.8365  365.483   8.2698  362.516   8.2384  191.105   2.1637  190.328   2.1643 0.7774200 3.060323 
1 1 1   12    7   20 o  139.742   1.6590  195.417   4.5989  195.142   6.1229  195.774   6.9660  139.637   2.1924  139.846   2.4906 -0.2092896 3.318094 
1 1 1   12    7   21 o   15.893   4.6019  -1.7132   2.7563  -6.8741   3.8722   3.5877   3.9244   11.169   5.4349   20.617   7.4279 -9.448807 9.203897 
1 1 1   12    7   22 o   90.924   2.1212   82.635   3.8431   84.904   5.7178   80.766   5.1904   92.054   3.1057   89.794   2.8902 2.259705 4.242423 
1 1 1   12    7   23 o   91.952   2.3028   84.749   3.9861   84.683   6.9243   84.781   4.8749   91.892   3.7676   92.012   2.6491 -0.1193848 4.605686 
1 1 1   12    7   24 o  106.812   1.8597  114.072   3.9605  111.998   5.3715  116.543   5.8627  105.756   2.5396  107.869   2.7175 -2.113098 3.719475 
1 1 1   12    7   25 o   38.450   3.8987   14.973   2.9797   13.277   4.2582   16.601   4.1711   36.285   5.8677   40.614   5.1351 -4.328941 7.797379 
1 1 1   12    7   26 o  176.476   1.7609  310.688   6.1133  305.188   7.9254  318.767   9.6058  174.580   2.2699  178.373   2.6926 -3.793350 3.521716 
1 1 1   12    7   27 o  111.249   1.9255  123.862   4.2676  122.261   5.7698  125.795   6.3411  110.466   2.6116  112.032   2.8301 -1.565994 3.850931 
1 1 1   12    7   28 o   84.021   2.2911   70.754   3.8363   69.944   5.1966   71.725   5.6872   83.504   3.1116   84.538   3.3637 -1.034195 4.582230 
1 1 1   12    7   29 o  130.378   1.7388  170.384   4.5293  169.401   6.5455  171.287   6.2740  130.010   2.5173  130.745   2.3993 -0.7349396 3.477570 
1 1 1   12    7   30 o  123.724   2.3016  153.349   5.1165  154.146   9.6700  153.039   6.0297  123.855   3.9037  123.592   2.4394 0.2636108 4.603224 
1 1 1   12    7   31 o   86.582   2.8051   73.313   4.5915   82.017   8.1073   69.204   5.5711   90.175   4.4953   82.990   3.3565 7.185463 5.610177 
1 1 1   12    7   32 o   28.700   4.8916   8.4808   3.2182   1.9464   4.6211   14.635   4.4846   19.432   7.7995   37.967   5.9059 -18.53499 9.783277 
1 1 1   12    7   33 o   76.130   3.1414   58.540   4.4660   58.578   5.4237   58.458   7.8706   76.300   3.5542   75.959   5.1808 0.3413162 6.282793 
1 1 1   12    7   34 o   85.643   2.3329   73.293   3.9696   77.756   6.0336   69.887   5.2711   87.907   3.4318   83.379   3.1610 4.527885 4.665736 
1 1 1   12    7   35 o   29.696   5.4363   8.9598   3.4855   4.2291   4.6943   14.772   5.2032   22.140   8.1093   37.252   7.2423 -15.11116 10.87258 
1 1 1   12    7   36 o   65.568   2.6444   43.581   3.4252   35.185   4.7562   52.627   4.9368   58.931   4.0353   72.205   3.4186 -13.27412 5.288742 
1 1 1   12    7   37 o   35.958   4.6855   13.784   3.2709   14.872   4.4527   12.509   4.8208   37.971   5.8633   33.945   7.3100 4.025608 9.370948 
1 1 1   12    7   38 o   16.066   4.9059  -0.4799   2.9425   1.3806   4.2208  -2.2392   4.1044   17.835   7.3431   14.297   6.5078 3.538100 9.811870 
1 1 1   12    7   39 o   55.809   3.3733   32.116   3.7651   32.411   5.3397   31.824   5.3098   56.066   4.7619   55.551   4.7792 0.5157967 6.746630 
1 1 1   12    7   40 o   19.581   5.6447   2.1538   3.5080   3.3563   5.0140   1.0007   4.9098   20.848   8.2068   18.315   7.7525 2.532434 11.28946 
1 1 1   12    7   41 o   30.903   7.0910   11.789   5.0224   5.1155   10.676   13.686   5.6915   27.269   11.482   34.538   8.3248 -7.269665 14.18197 
1 1 1   12    7   42 o   32.447   6.1492   12.548   4.1262   10.153   5.8355   14.943   5.8352   29.194   9.0581   35.701   8.3188 -6.507488 12.29838 
1 1 1   12    7   43 f   18.050   5.5961  -1.1617   4.0868  -5.5685   5.6697   3.6040   5.8960   14.715   7.0156   21.384   8.7205 -6.669129 11.19224 
1 1 1   12    7   44 o   21.127   6.5053   1.8274   4.7970   0.8987   5.7769   3.8897   8.6090   18.744   8.1793   23.509   10.118 -4.764992 13.01058 
1 1 1   12    7   45 o   25.810   6.9867   7.6266   4.8251   11.886   8.3024   5.4541   5.9292   29.099   10.768   22.521   8.9057 6.577461 13.97331 
1 1 1   12    7   46 o   20.462   6.0397   3.4349   4.1080   2.3931   5.5151   4.7334   6.1570   19.172   8.1696   21.753   8.8978 -2.580765 12.07949 
1 1 1   12    7   47 f   19.454   5.9160   1.8163   4.2872  -1.2867   5.9286   5.2174   6.2069   16.864   7.7256   22.045   8.9616 -5.180950 11.83193 
1 1 1   12    7   48 o   19.687   6.2512  -1.2019   4.8296  -6.2463   5.7900   10.335   8.7562   13.797   6.6924   25.576   10.560 -11.77939 12.50241 
1 1 1   12    8    0 o  181.635   2.5502  327.448   8.0369  324.452   9.2735  336.490   16.109  180.050   2.5764  183.220   4.4018 0.000000 0.000000 
1 1 1   12    8    1 o  100.053   1.8572  100.178   3.7151  101.346   5.2044   98.965   5.3050  100.649   2.5855   99.458   2.6670 1.191055 3.714477 
1 1 1   12    8    2 o  268.216   1.9688  719.665   10.561  707.675   14.841  731.964   15.031  265.953   2.7902  270.479   2.7786 -4.526184 3.937685 
1 1 1   12    8    3 o  226.372   1.9304  514.472   8.3492  506.655   14.013  518.775   10.396  225.017   3.1137  227.727   2.2826 -2.709625 3.860736 
1 1 1   12    8    4 o  460.786   2.8605  2114.42   23.704  2151.14   44.882  2100.22   27.915  463.436   4.8423  458.137   3.0466 5.298218 5.720990 
1 1 1   12    8    5 o  172.024   1.8213  296.707   5.9474  293.992   10.137  298.132   7.3443  171.411   2.9569  172.638   2.1271 -1.227539 3.642517 
1 1 1   12    8    6 o  158.746   1.7346  250.161   4.8012  256.087   9.5605  248.162   5.5521  159.977   2.9881  157.514   1.7624 2.462509 3.469117 
1 1 1   12    8    7 o  115.019   1.9618  132.181   3.9209  132.743   7.8113  131.991   4.5334  115.166   3.3913  114.871   1.9732 0.2950439 3.923594 
1 1 1   12    8    8 o  220.423   1.8105  484.438   6.9296  489.474   13.841  482.753   8.0050  221.158   3.1293  219.689   1.8219 1.469452 3.621031 
1 1 1   12    8    9 o  172.585   1.6321  298.734   5.3622  295.533   9.0821  300.448   6.6438  171.862   2.6423  173.308   1.9167 -1.446579 3.264285 
1 1 1   12    8   10 o   44.318   6.3382   16.816   3.7471   25.245   11.254   15.765   3.9739   48.976   11.644   39.660   5.0099 9.316010 12.67632 
1 1 1   12    8   11 o  127.234   2.0729  160.936   4.8114  164.669   8.9070  159.397   5.7173  128.248   3.4726  126.221   2.2648 2.026863 4.145873 
1 1 1   12    8   12 o   98.804   2.3029   94.689   4.1554  105.167   7.8224   90.570   4.9046  102.473   3.8168   95.135   2.5777 7.337395 4.605718 
1 1 1   12    8   13 o  133.837   1.6456  178.183   4.3675  171.652   5.7663  186.973   6.6891  130.981   2.2012  136.693   2.4468 -5.711975 3.291195 
1 1 1   12    8   14 o  179.132   1.5159  321.030   5.4306  319.689   7.6310  322.406   7.7299  178.753   2.1345  179.510   2.1531 -0.7571106 3.031792 
1 1 1   12    8   15 o  192.014   1.5985  369.258   6.1079  365.409   9.0789  372.440   8.2555  191.093   2.3755  192.935   2.1395 -1.841766 3.196935 
1 1 1   12    8   16 o  110.998   1.6358  123.356   3.6290  118.316   5.1386  128.371   5.1259  108.733   2.3629  113.262   2.2628 -4.529366 3.271687 
1 1 1   12    8   17 o  341.649   1.9463  1168.54   13.299  1165.49   18.750  1171.63   18.866  341.201   2.7477  342.097   2.7574 -0.8966980 3.892661 
1 1 1   12    8   18 o   62.989   2.3476   39.744   2.9566   39.773   4.2317   39.716   4.1326   63.010   3.3579   62.967   3.2816 0.4280853E-01 4.695152 
1 1 1   12    8   19 o  168.737   1.9093  285.875   6.0623  287.495   7.4210  282.625   10.511  169.492   2.1892  167.982   3.1287 1.509201 3.818522 
1 1 1   12    8   20 o   22.724   5.6690   4.5431   3.2611   5.8604   4.3182   2.7945   4.9751   24.371   7.8263   21.077   8.2037 3.294552 11.33800 
1 1 1   12    8   21 o  109.277   1.7017  119.647   3.7158  116.594   5.3254  122.544   5.1873  107.914   2.4674  110.640   2.3442 -2.725685 3.403477 
1 1 1   12    8   22 o  125.955   1.6815  159.414   4.2172  151.081   6.1589  166.769   5.7865  122.837   2.5069  129.074   2.2416 -6.236412 3.362920 
1 1 1   12    8   23 o  200.369   1.6761  401.399   6.6580  405.956   10.132  397.936   8.8325  201.354   2.5161  199.384   2.2150 1.970154 3.352109 
1 1 1   12    8   24 o  179.818   1.6795  323.451   6.0129  320.571   8.1104  326.965   8.9601  178.941   2.2662  180.696   2.4793 -1.754929 3.358983 
1 1 1   12    8   25 o   68.739   2.7170   48.095   3.6527   51.146   4.7866   43.842   5.6518   71.416   3.3512   66.062   4.2776 5.353706 5.434050 
1 1 1   12    8   26 o   95.938   2.0104   92.369   3.8497   94.701   5.3193   89.805   5.5785   97.219   2.7357   94.657   2.9467 2.561615 4.020848 
1 1 1   12    8   27 o  168.821   1.6013  285.039   5.4014  293.995   7.8537  277.001   7.4406  171.331   2.2920  166.312   2.2369 5.019226 3.202657 
1 1 1   12    8   28 o  163.984   1.6118  269.167   5.2777  272.743   7.7085  266.012   7.2411  165.001   2.3359  162.966   2.2217 2.034958 3.223687 
1 1 1   12    8   29 o  140.650   1.8214  197.138   5.0384  204.411   7.9417  192.239   6.5181  142.782   2.7810  138.518   2.3528 4.264008 3.642769 
1 1 1   12    8   30 o   90.294   2.0556   82.050   3.6987   76.741   5.3437   86.933   5.1245   87.467   3.0547   93.121   2.7516 -5.653984 4.111231 
1 1 1   12    8   31 o   72.030   3.2145   52.140   4.3451   52.972   7.6197   51.739   5.2893   72.343   5.2663   71.716   3.6877 0.6271286 6.429088 
1 1 1   12    8   32 o   32.741   4.9946   11.363   3.1675   11.432   4.6492   11.304   4.3271   32.796   7.2798   32.686   6.8402 0.1107292 9.989132 
1 1 1   12    8   33 o   29.847   5.1304   8.7821   3.4344   2.9283   4.6812   15.606   5.0542   20.594   7.9695   39.100   6.4631 -18.50655 10.26088 
1 1 1   12    8   34 o   70.966   3.0022   51.254   4.2089   53.861   5.6223   47.930   6.3481   73.097   3.8458   68.835   4.6111 4.262169 6.004388 
1 1 1   12    8   35 o   42.210   3.8355   18.265   3.2167   16.892   4.7051   19.470   4.4077   40.657   5.7865   43.763   5.0359 -3.106178 7.670925 
1 1 1   12    8   36 o   18.053   5.2153   1.2855   3.0567  -0.5569   4.5240   2.8329   4.1462   16.581   7.2368   19.524   7.5117 -2.942535 10.43060 
1 1 1   12    8   37 o   40.100   4.0212   16.457   3.1996   19.582   4.7233   13.808   4.3497   43.649   5.4105   36.551   5.9502 7.098923 8.042316 
1 1 1   12    8   38 o   31.189   5.3440   10.605   3.2944   9.2865   4.4368   12.225   4.9184   29.039   7.5647   33.339   7.5505 -4.299715 10.68810 
1 1 1   12    8   39 o   19.201   5.4118   2.0373   3.3551  -2.2887   5.4726   4.6425   4.2469   16.670   7.5686   21.732   7.7372 -5.061939 10.82352 
1 1 1   12    8   40 o   29.169   6.2176   9.4284   3.8196   11.445   6.3207   8.2682   4.7938   31.281   9.3719   27.056   8.1731 4.225243 12.43515 
1 1 1   12    8   41 f   22.005   5.9556   4.2805   3.6547   3.9306   4.9177   4.7121   5.4620   21.300   8.1841   22.710   8.6543 -1.410162 11.91115 
1 1 1   12    8   42 o   27.063   6.5342   8.4977   4.8161   0.6304   8.1212   12.765   5.9814   21.588   9.5447   32.538   8.9263 -10.94995 13.06830 
1 1 1   12    8   43 o   17.813   5.5922  -0.3412   3.9813   0.5190   5.7162  -1.1517   5.5483   18.544   8.1136   17.083   7.6980 1.460634 11.18438 
1 1 1   12    8   44 o   27.125   6.1891   8.9544   4.1072   12.787   5.6531   4.6696   5.9773   32.088   8.6226   22.162   8.8807 9.926031 12.37811 
1 1 1   12    8   45 o   22.917   6.3558   5.8097   4.2959   7.2353   5.9340   4.2397   6.2274   24.340   9.0839   21.494   8.8921 2.846344 12.71164 
1 1 1   12    8   46 o   20.655   6.3464   2.6611   4.7179   4.0491   7.8026   1.8612   5.9234   22.189   9.5920   19.120   8.3127 3.068241 12.69278 
1 1 1   12    8   47 o   28.803   7.1248   10.353   4.8552   6.9276   5.8819   17.676   8.6011   23.642   8.9892   33.963   11.057 -10.32111 14.24963 
1 1 1   12    8   48 o   19.494   6.2549   1.2488   4.9803  -1.7332   6.1193   7.0989   8.5710   16.139   7.5604   22.849   9.9667 -6.709541 12.50978 
1 1 1   12    9    0 o  589.678   5.1725  3504.25   57.970  3547.92   71.862  3422.88   98.093  595.183   6.0384  584.172   8.3997 0.000000 0.000000 
1 1 1   12    9    1 o   39.216   4.8655   15.125   3.6149   17.945   6.0707   13.576   4.4996   41.633   7.5705   36.799   6.1139 4.834042 9.730934 
1 1 1   12    9    2 o  126.159   2.3602  155.156   5.0808  167.229   10.577  151.535   5.7930  129.243   4.0920  123.076   2.3534 6.166702 4.720444 
1 1 1   12    9    3 o  130.292   2.2686  169.955   4.5931  169.765   10.667  169.998   5.0891  130.218   4.0959  130.366   1.9518 -0.1477966 4.537201 
1 1 1   12    9    4 o  128.393   2.2141  172.307   4.4204  153.386   9.9547  176.955   4.9335  123.779   4.0212  133.008   1.8546 -9.229500 4.428240 
1 1 1   12    9    5 o  257.351   2.4010  666.119   9.0885  658.015   22.562  667.689   9.9298  256.340   4.4007  258.363   1.9217 -2.022583 4.801982 
1 1 1   12    9    6 o   22.766   5.3748   5.3116   2.9421  -4.1586   7.2890   7.1547   3.2157   19.346   8.7647   26.186   6.2234 -6.840252 10.74950 
1 1 1   12    9    7 o   93.892   2.6792   84.784   4.2368   94.745   9.0617   81.997   4.7930   97.256   4.6587   90.528   2.6472 6.727737 5.358320 
1 1 1   12    9    8 o  122.908   2.3484  155.930   4.6003  143.409   10.117  159.194   5.1652  119.665   4.2273  126.150   2.0472 -6.485123 4.696897 
1 1 1   12    9    9 o  148.173   2.2985  215.454   5.2258  226.520   12.492  213.106   5.7535  150.390   4.1531  145.956   1.9710 4.433548 4.597039 
1 1 1   12    9   10 o   41.270   4.9131   16.700   3.4683   18.937   6.9499   15.958   4.0023   42.640   8.4499   39.899   5.0155 2.741486 9.826295 
1 1 1   12    9   11 o  114.095   2.1325  126.993   4.4332  138.297   8.3431  122.545   5.2331  117.523   3.5496  110.668   2.3643 6.854607 4.264915 
1 1 1   12    9   12 o   94.532   2.0239   87.951   3.6906   94.975   6.1898   84.077   4.5971   97.402   3.1774   91.663   2.5076 5.739471 4.047755 
1 1 1   12    9   13 o  187.735   1.7716  352.629   6.6436  353.876   9.6488  351.505   9.1611  188.047   2.5655  187.423   2.4440 0.6246948 3.543281 
1 1 1   12    9   14 o   52.136   3.1551   28.091   3.1609   23.700   4.9914   31.032   4.0842   48.610   5.1341   55.663   3.6687 -7.053299 6.310226 
1 1 1   12    9   15 o  204.780   1.6846  420.440   6.8101  414.642   10.474  424.687   8.9635  203.543   2.5729  206.018   2.1754 -2.475143 3.369286 
1 1 1   12    9   16 o  142.439   1.5252  203.026   4.3439  203.123   6.0773  202.925   6.2114  142.475   2.1328  142.403   2.1809 0.7150269E-01 3.050422 
1 1 1   12    9   17 o  170.883   1.4990  292.107   5.1220  286.153   7.1646  298.330   7.3253  169.102   2.1184  172.663   2.1213 -3.560455 2.997912 
1 1 1   12    9   18 o  165.082   1.5159  272.735   5.0044  270.958   7.1081  274.482   7.0468  164.547   2.1599  165.616   2.1275 -1.068527 3.031706 
1 1 1   12    9   19 o   86.424   2.0392   74.868   3.5149   75.854   4.8129   73.742   5.1453   87.039   2.7648   85.809   2.9981 1.229630 4.078349 
1 1 1   12    9   20 o   52.160   3.1813   27.178   3.1734   27.758   5.3623   26.866   3.9368   52.558   5.1013   51.763   3.8027 0.7957878 6.362659 
1 1 1   12    9   21 o  114.499   1.8887  130.315   4.2191  127.019   5.3706  135.628   6.8187  112.638   2.3840  116.359   2.9300 -3.720779 3.777357 
1 1 1   12    9   22 o   39.863   4.1272   15.371   3.2231   12.833   4.0923   19.517   5.2305   35.705   5.7308   44.022   5.9408 -8.316780 8.254388 
1 1 1   12    9   23 o  128.436   1.8458  164.228   4.6461  160.509   5.9681  169.949   7.4021  126.618   2.3567  130.254   2.8414 -3.635643 3.691606 
1 1 1   12    9   24 o  140.598   1.7256  198.139   4.8400  200.715   6.6387  195.215   7.0714  141.582   2.3445  139.613   2.5325 1.968338 3.451113 
1 1 1   12    9   25 o   89.117   2.0936   79.724   3.7175   81.196   5.0693   78.012   5.4678   90.017   2.8157   88.216   3.0991 1.801125 4.187226 
1 1 1   12    9   26 o   90.372   2.0936   81.812   3.7794   80.852   5.2035   82.884   5.4984   89.816   2.8967   90.928   3.0235 -1.112518 4.187191 
1 1 1   12    9   27 o  172.730   1.5855  299.023   5.4733  287.435   7.7735  310.416   7.7077  169.402   2.2944  176.057   2.1890 -6.654724 3.171084 
1 1 1   12    9   28 o   91.764   2.1657   85.213   3.9019   80.304   6.0301   88.750   5.1178   89.439   3.3711   94.089   2.7197 -4.649506 4.331358 
1 1 1   12    9   29 o   38.760   4.0840   15.157   3.1600   16.519   4.5736   13.913   4.3712   40.432   5.6559   37.089   5.8929 3.343067 8.167982 
1 1 1   12    9   30 o   26.209   5.3107   7.1307   3.0812   4.0200   4.4820   9.9181   4.2427   21.797   7.9297   30.620   7.0665 -8.822599 10.62142 
1 1 1   12    9   31 o   33.092   5.4107   11.524   3.5044   13.356   5.2680   10.070   4.6936   35.438   7.6502   30.746   7.6536 4.691708 10.82142 
1 1 1   12    9   32 o   75.787   2.6924   56.973   3.9885   61.769   6.4623   54.022   5.0693   78.280   4.1277   73.293   3.4582 4.986565 5.384884 
1 1 1   12    9   33 o   53.788   3.2598   29.183   3.5032   27.633   4.8335   30.897   5.0844   52.286   4.6222   55.290   4.5979 -3.004826 6.519677 
1 1 1   12    9   34 o   19.033   5.4737   1.5639   3.2947   2.6220   4.5907   0.4400   4.7312   20.067   7.8660   17.999   7.6140 2.067865 10.94744 
1 1 1   12    9   35 o   82.769   2.5405   68.757   4.1380   67.112   5.3628   71.176   6.5054   81.613   3.2855   83.925   3.8758 -2.311455 5.080947 
1 1 1   12    9   36 o   20.086   5.4395   3.0865   3.0617   2.4874   4.4345   3.6322   4.2324   19.505   7.7053   20.667   7.6799 -1.162537 10.87906 
1 1 1   12    9   37 o   30.687   5.3491   10.511   3.3289   13.173   4.5569   7.4652   4.8747   34.987   6.7533   26.388   8.2972 8.598473 10.69813 
1 1 1   12    9   38 o   20.356   5.3797   3.4757   3.0075   2.0039   4.3899   4.7775   4.1287   18.737   7.5681   21.976   7.6479 -3.239290 10.75945 
1 1 1   12    9   39 o   47.680   3.4611   23.220   3.2776   25.779   5.0082   21.302   4.3349   49.913   5.0169   45.446   4.7693 4.466915 6.922107 
1 1 1   12    9   40 o   18.501   5.0837  -0.0615   3.3178  -6.9209   4.7555   6.4442   4.6312   12.670   6.1279   24.332   8.1132 -11.66176 10.16735 
1 1 1   12    9   41 o   37.066   5.2411   15.290   3.7302   14.141   4.9812   16.756   5.6286   35.531   7.2607   38.600   7.5604 -3.069645 10.48224 
1 1 1   12    9   42 o   56.061   4.0176   33.674   4.4939   35.822   6.3137   31.469   6.3978   58.028   5.4402   54.094   5.9135 3.933945 8.035271 
1 1 1   12    9   43 o   50.230   5.4112   26.260   5.0981   36.429   9.4058   22.030   6.0665   55.886   8.4152   44.573   6.8051 11.31234 10.82242 
1 1 1   12    9   44 o   61.321   3.8417   40.475   4.6943   36.106   6.4050   45.546   6.9000   57.660   5.5541   64.983   5.3091 -7.322384 7.683426 
1 1 1   12    9   45 f   26.089   6.7404   8.9262   4.6239   10.002   5.9300   7.2579   7.3855   27.544   9.1805   24.634   9.8716 2.909964 13.48072 
1 1 1   12    9   46 o   44.033   6.2151   23.595   5.0721   20.449   6.2241   29.813   8.7511   40.696   7.9300   47.370   9.5721 -6.673069 12.43015 
1 1 1   12    9   47 o   15.654   5.4218 -10.2479   5.7147 -11.6419   7.8544  -8.6799   8.3303   14.928   7.3519   16.379   7.9707 -1.451049 10.84358 
1 1 1   12   10    0 o  278.055   2.8340  773.609   15.757  773.609   15.757  773.609   15.757  278.055   2.8340  278.055   2.8340 0.000000 0.000000 
1 1 1   12   10    1 o  398.165   2.3447  1590.83   18.554  1546.28   27.628  1627.42   25.040  393.055   3.5145  403.275   3.1046 -10.22052 4.689355 
1 1 1   12   10    2 o  332.689   2.2208  1099.38   13.407  1127.14   25.056  1088.24   15.871  335.561   3.7334  329.816   2.4060 5.745239 4.441531 
1 1 1   12   10    3 o  340.866   2.8435  1165.32   14.064  1160.26   35.570  1166.26   15.312  340.288   5.2264  341.443   2.2423 -1.155151 5.687090 
1 1 1   12   10    4 o   41.107   5.5863   20.293   3.0220   13.225   8.1391   21.424   3.2547   35.950   10.605   46.265   3.5175 -10.31446 11.17267 
1 1 1   12   10    5 o  207.019   1.8050  428.889   6.8829  428.514   12.455  429.053   8.2585  206.934   3.0095  207.105   1.9938 -0.1704254 3.610005 
1 1 1   12   10    6 o  116.853   2.0087  137.368   4.2536  134.893   7.8824  138.385   5.0523  116.090   3.3950  117.615   2.1478 -1.525085 4.017325 
1 1 1   12   10    7 o  202.932   1.8046  410.457   6.6840  415.916   12.334  408.187   7.9530  203.861   3.0251  202.003   1.9685 1.857788 3.609191 
1 1 1   12   10    8 o  181.737   1.7096  330.498   5.4479  330.378   10.693  330.539   6.3312  181.691   2.9426  181.782   1.7414 -0.9088135E-01 3.419298 
1 1 1   12   10    9 o  252.531   1.8876  636.803   8.2416  640.880   16.551  635.459   9.5036  253.023   3.2706  252.039   1.8853 0.9839783 3.775132 
1 1 1   12   10   10 o  214.921   2.5046  467.447   7.1961  455.899   19.971  469.170   7.7144  213.275   4.6819  216.568   1.7811 -3.292603 5.009233 
1 1 1   12   10   11 o  140.514   1.7106  198.456   4.7062  193.088   7.4051  202.094   6.0956  138.903   2.6656  142.124   2.1445 -3.221558 3.421111 
1 1 1   12   10   12 o  231.202   1.6737  535.230   7.3988  533.654   12.437  536.094   9.2047  230.917   2.6930  231.487   1.9882 -0.5692902 3.347385 
1 1 1   12   10   13 o  164.076   1.8661  268.777   5.6416  271.083   10.227  267.769   6.7639  164.556   3.1074  163.597   2.0672 0.9591370 3.732230 
1 1 1   12   10   14 o  214.790   1.4712  460.849   6.2643  467.096   9.5420  456.118   8.3045  216.060   2.2082  213.520   1.9447 2.539825 2.942408 
1 1 1   12   10   15 o  238.129   1.6114  567.403   7.6730  570.586   10.960  564.343   10.745  238.783   2.2951  237.475   2.2624 1.307632 3.222705 
1 1 1   12   10   16 o  112.689   1.8141  125.578   4.0010  134.366   6.4435  120.064   5.1042  115.849   2.7810  109.529   2.3301 6.320091 3.628126 
1 1 1   12   10   17 o  208.018   1.6861  433.464   6.9207  430.852   10.682  435.354   9.0857  207.462   2.5743  208.574   2.1781 -1.111740 3.372104 
1 1 1   12   10   18 f   93.697   2.1351   88.090   3.9570   86.748   6.0378   89.101   5.2389   93.060   3.2441   94.335   2.7768 -1.275162 4.270169 
1 1 1   12   10   19 o   73.388   2.0743   53.964   3.0428   51.965   4.3100   55.951   4.2962   72.030   2.9918   74.746   2.8739 -2.715744 4.148516 
1 1 1   12   10   20 o   64.700   2.3773   42.514   3.0230   33.776   4.3053   51.011   4.2457   58.039   3.7090   71.360   2.9749 -13.32163 4.754605 
1 1 1   12   10   21 o   47.166   2.9721   22.360   2.7968   20.547   3.9528   24.177   3.9578   45.242   4.3685   49.090   4.0312 -3.847622 5.944272 
1 1 1   12   10   22 o   21.156   5.2038   0.9943   3.2361  -4.2812   4.1986   8.7157   5.0794   13.333   6.2486   28.980   8.3230 -15.64752 10.40759 
1 1 1   12   10   23 o  120.969   1.8804  145.722   4.4771  142.003   5.8010  151.201   7.0409  119.087   2.4356  122.852   2.8656 -3.765427 3.760808 
1 1 1   12   10   24 o  130.236   1.9996  169.649   5.1782  167.244   6.9360  172.677   7.7830  129.208   2.6841  131.264   2.9646 -2.056213 3.999139 
1 1 1   12   10   25 o  107.651   1.7719  116.162   3.8063  114.726   5.5550  117.434   5.2259  107.016   2.5954  108.285   2.4130 -1.268394 3.543850 
1 1 1   12   10   26 o   67.424   2.3805   45.937   3.1868   41.244   4.6227   50.187   4.3993   64.103   3.6056   70.745   3.1092 -6.642128 4.761087 
1 1 1   12   10   27 o   23.303   5.6385   5.1489   3.1206   4.2742   5.1201   5.6658   3.9361   22.907   8.4600   23.700   7.4565 -0.7923927 11.27701 
1 1 1   12   10   28 o   60.084   2.8578   36.443   3.4149   32.042   4.8318   40.836   4.8269   56.425   4.2816   63.743   3.7862 -7.317905 5.715555 
1 1 1   12   10   29 o   17.831   5.1563   0.8795   3.0166  -1.2698   4.4430   2.7176   4.1088   16.045   7.0812   19.617   7.4971 -3.571819 10.31262 
1 1 1   12   10   30 o   44.967   3.7458   20.838   3.2924   16.126   4.7237   25.289   4.5915   39.866   5.9246   50.069   4.5851 -10.20378 7.491597 
1 1 1   12   10   31 o   29.374   5.8176   9.0530   3.5331   10.001   5.3514   8.3204   4.7040   30.665   8.4567   28.084   7.9915 2.580542 11.63527 
1 1 1   12   10   32 o   89.049   2.2601   79.796   4.0186   81.981   5.5748   77.432   5.7981   90.334   3.0856   87.763   3.3033 2.571365 4.520277 
1 1 1   12   10   33 o   34.859   5.0645   12.956   3.4164   11.167   4.8420   14.729   4.8211   32.309   7.6100   37.410   6.6848 -5.100410 10.12907 
1 1 1   12   10   34 o   65.521   2.9525   43.144   3.7246   44.232   6.2002   42.529   4.6590   66.075   4.6918   64.966   3.5857 1.108917 5.905087 
1 1 1   12   10   35 o   37.820   4.4092   14.916   3.2164   18.252   4.6878   11.948   4.4213   42.230   5.5503   33.409   6.8527 8.821793 8.818477 
1 1 1   12   10   36 o   39.794   5.4891   19.333   3.9745   24.048   4.9314   10.591   6.7142   48.479   5.0861   31.109   9.7290 17.36992 10.97820 
1 1 1   12   10   37 o   38.551   4.3075   15.779   3.2062   14.141   4.7066   17.198   4.3794   36.240   6.7455   40.861   5.3589 -4.621414 8.615044 
1 1 1   12   10   38 o   24.205   5.3187   6.1380   3.0433   2.9424   4.3949   9.0821   4.2183   19.765   7.7069   28.645   7.3321 -8.880041 10.63742 
1 1 1   12   10   39 o   17.833   5.1028   0.9717   3.0963  -3.0683   4.6760   4.1262   4.1318   14.737   6.7961   20.929   7.6136 -6.192225 10.20560 
1 1 1   12   10   40 o   52.356   3.5040   28.495   3.6297   34.071   5.2487   23.384   5.0251   57.414   4.5709   47.297   5.3122 10.11739 7.008034 
1 1 1   12   10   41 o   35.808   5.2717   14.460   3.6377   13.833   4.9049   15.227   5.4229   35.039   7.2451   36.576   7.6598 -1.536572 10.54345 
1 1 1   12   10   42 o   20.487   5.8101   2.6748   3.8206   6.1008   5.4457  -0.6461   5.3615   23.761   8.7312   17.214   7.6679 6.547108 11.62023 
1 1 1   12   10   43 o   19.373   5.8693   1.2739   4.0977  -0.5894   5.5957   3.4283   6.0171   17.495   7.8122   21.250   8.7615 -3.755463 11.73860 
1 1 1   12   10   44 o   22.953   6.7001   5.0674   4.9225   2.7417   8.7134   6.1576   5.9657   22.473   9.9177   23.432   9.0115 -0.9585190 13.40027 
1 1 1   12   10   45 o   22.231   6.5396   2.2202   4.7293  -2.0650   5.7449   11.230   8.3302   16.282   7.5179   28.180   10.703 -11.89804 13.07916 
1 1 1   12   10   46 o   30.566   9.2561   12.679   6.1433   12.679   6.1433  ?   ?    30.566   9.2561  ?   ?       ?      ? 
1 1 1   12   10   47 o   24.644   6.8293   5.2981   5.6758  -3.9019   7.7707   15.819   8.3098   17.455   8.2734   31.833   10.868 -14.37803 13.65857 
1 1 1   12   11    0 o  108.792   2.8419  118.635   6.1743  118.635   6.1743  118.635   6.1743  108.792   2.8419  108.792   2.8419 0.000000 0.000000 
1 1 1   12   11    1 o  268.813   1.8036  723.740   9.6292  716.200   14.457  729.754   12.910  267.545   2.7017  270.081   2.3900 -2.536102 3.607107 
1 1 1   12   11    2 o   97.637   1.8528   94.739   3.5922  100.523   5.4764   90.372   4.7591  100.232   2.7319   95.041   2.5037 5.191399 3.705625 
1 1 1   12   11    3 o  135.493   1.7645  184.768   4.1225  181.514   8.2620  185.847   4.7570  134.677   3.0673  136.309   1.7449 -1.632080 3.528915 
1 1 1   12   11    4 o  182.879   1.7967  335.700   5.9624  332.056   11.045  337.198   7.0830  182.156   3.0319  183.602   1.9289 -1.445480 3.593439 
1 1 1   12   11    5 o  362.701   2.4496  1325.49   16.918  1288.27   28.504  1345.73   21.021  358.687   3.9734  366.715   2.8661 -8.028442 4.899219 
1 1 1   12   11    6 o  291.924   2.0119  843.644   10.107  870.831   20.567  834.989   11.604  294.939   3.4867  288.910   2.0083 6.029053 4.023757 
1 1 1   12   11    7 f  187.186   1.7358  350.391   5.6053  350.968   11.282  350.202   6.4589  187.261   3.0123  187.111   1.7260 0.1505280 3.471683 
1 1 1   12   11    8 o  115.946   1.8305  132.843   3.6889  137.930   7.4063  131.164   4.2541  117.385   3.1547  114.507   1.8576 2.877647 3.661000 
1 1 1   12   11    9 o  100.134   1.9653   99.388   3.3654  102.208   6.9057   98.510   3.8540  101.036   3.4174   99.232   1.9419 1.803513 3.930636 
1 1 1   12   11   10 o   64.039   2.7226   40.138   2.8137   42.673   6.3112   39.509   3.1434   65.242   4.8367   62.835   2.5013 2.407669 5.445214 
1 1 1   12   11   11 o  245.237   2.0169  595.091   8.5274  615.509   17.314  588.552   9.7982  247.928   3.4917  242.546   2.0199 5.381531 4.033857 
1 1 1   12   11   12 o   97.891   1.8791   97.584   3.4508   90.943   5.9250  100.993   4.2450   95.312   3.1082  100.470   2.1126 -5.157814 3.758201 
1 1 1   12   11   13 o   79.002   2.1892   62.764   3.3164   61.492   5.5140   63.485   4.1512   78.358   3.5184   79.645   2.6061 -1.286484 4.378477 
1 1 1   12   11   14 o  223.087   1.6447  496.089   6.9871  504.389   11.905  491.728   8.6295  224.480   2.6518  221.693   1.9463 2.786972 3.289344 
1 1 1   12   11   15 o   40.130   3.2243   16.783   2.4766   13.485   3.8753   19.059   3.2200   36.647   5.2874   43.612   3.6916 -6.965889 6.448614 
1 1 1   12   11   16 o  126.179   1.5313  159.325   3.8642  159.593   5.4870  159.060   5.4429  126.284   2.1725  126.073   2.1586 0.2104797 3.062580 
1 1 1   12   11   17 o   90.913   1.7777   82.732   3.2317   82.636   4.5272   82.832   4.6147   90.860   2.4913   90.966   2.5365 -0.1060028 3.555338 
1 1 1   12   11   18 o   36.074   4.0736   13.207   2.8582   11.409   3.9047   15.282   4.1952   33.150   6.1193   38.997   5.3788 -5.847294 8.147235 
1 1 1   12   11   19 o   89.923   2.1031   81.730   3.6627   77.968   5.9035   84.084   4.6702   88.206   3.3464   91.641   2.5481 -3.434639 4.206123 
1 1 1   12   11   20 o   86.567   2.4408   75.066   4.2187   69.203   5.8827   81.275   6.0534   83.084   3.5402   90.050   3.3611 -6.966331 4.881608 
1 1 1   12   11   21 o   36.693   4.3464   13.774   3.0038   13.832   4.9331   13.740   3.7867   36.415   7.0240   36.970   5.1212 -0.5549927 8.692716 
1 1 1   12   11   22 o   93.695   1.9133   87.748   3.5817   83.869   4.9337   92.070   5.2081   91.510   2.6957   95.879   2.7160 -4.368668 3.826663 
1 1 1   12   11   23 f   49.914   3.1510   25.168   3.1280   27.055   4.3176   23.082   4.5378   51.909   4.1588   47.918   4.7350 3.991199 6.302053 
1 1 1   12   11   24 o   65.860   2.3344   43.348   3.0669   47.985   4.4707   39.226   4.2152   69.179   3.2312   62.540   3.3700 6.639027 4.668798 
1 1 1   12   11   25 o  139.935   1.8317  195.829   5.0423  194.303   6.5514  198.046   7.8976  139.290   2.3517  140.580   2.8089 -1.290970 3.663406 
1 1 1   12   11   26 o   54.214   3.0871   29.968   3.2899   26.892   4.9792   32.351   4.3830   51.678   4.8176   56.751   3.8616 -5.073730 6.174196 
1 1 1   12   11   27 o  144.269   1.6401  208.549   4.7178  207.989   6.9433  209.029   6.4301  144.078   2.4096  144.459   2.2256 -0.3806458 3.280132 
1 1 1   12   11   28 o   57.139   2.7871   32.792   3.1775   33.237   4.6706   32.409   4.3355   57.491   4.0621   56.788   3.8173 0.7024879 5.574221 
1 1 1   12   11   29 o   49.009   3.2558   24.307   3.1753   22.032   4.5600   26.448   4.4242   46.752   4.8768   51.267   4.3149 -4.515270 6.511677 
1 1 1   12   11   30 o   40.854   4.3641   17.556   3.3898   21.214   4.7054   13.609   4.8876   45.794   5.1376   35.915   7.0559 9.879303 8.728112 
1 1 1   12   11   31 o   96.252   2.1295   93.017   4.0934   92.898   5.6367   93.149   5.9541   96.198   2.9297   96.306   3.0913 -0.1085358 4.259019 
1 1 1   12   11   32 o   65.404   2.6283   43.102   3.4208   42.739   5.0875   43.402   4.6216   65.129   3.9057   65.679   3.5183 -0.5494766 5.256688 
1 1 1   12   11   33 o   98.469   2.1880   97.777   4.2910   93.305   6.2738  101.707   5.8819   96.320   3.2568  100.619   2.9229 -4.298866 4.376033 
1 1 1   12   11   34 o   61.422   2.8645   38.404   3.4621   36.411   5.3196   39.869   4.5599   59.966   4.4355   62.878   3.6260 -2.912388 5.729037 
1 1 1   12   11   35 o  101.266   2.3162  104.193   4.6133   99.087   7.1063  107.913   6.0650   99.017   3.5884  103.514   2.9295 -4.497887 4.632398 
1 1 1   12   11   36 o   63.631   2.6035   40.830   3.3033   43.088   4.9078   38.960   4.4665   65.216   3.7627   62.047   3.5993 3.168480 5.207020 
1 1 1   12   11   37 o   54.940   3.3854   30.932   3.6692   30.957   4.8135   30.898   5.6687   55.076   4.3698   54.803   5.1719 0.2734756 6.770828 
1 1 1   12   11   38 o   30.886   5.3019   10.475   3.2151   11.948   4.9889   9.4282   4.2046   32.648   7.7468   29.123   7.2406 3.525480 10.60371 
1 1 1   12   11   39 o   38.020   4.4100   15.686   3.2112   14.031   4.8434   16.984   4.2895   35.663   7.0411   40.377   5.3117 -4.714283 8.819979 
1 1 1   12   11   40 f   44.941   3.8906   21.234   3.4785   18.991   4.9482   23.425   4.8910   42.461   5.8267   47.420   5.1572 -4.958229 7.781200 
1 1 1   12   11   41 o   35.280   5.4051   14.233   3.6798   13.948   4.9045   14.599   5.5660   35.091   7.2356   35.470   8.0316 -0.3790703 10.81014 
1 1 1   12   11   42 o   39.199   5.3918   17.716   4.1257   14.060   5.7638   21.557   5.9080   34.180   8.4649   44.217   6.6808 -10.03627 10.78369 
1 1 1   12   11   43 f   17.343   5.4682  -1.4277   3.9918  -4.9803   5.5486   2.3838   5.7473   14.725   6.9848   19.961   8.4153 -5.236414 10.93640 
1 1 1   12   11   44 o   34.009   6.0277   14.796   4.2867   9.4950   6.0612   20.100   6.0634   27.106   9.2816   40.912   7.6930 -13.80640 12.05532 
1 1 1   12   11   45 o   46.812   6.8451   30.984   6.4731   17.018   9.4535   43.312   8.8820   33.013   11.565   60.612   7.3270 -27.59896 13.69024 
1 1 1   12   11   46 o   20.684   6.4361   2.6690   4.9774   2.9758   6.0862   2.0495   8.6493   20.033   8.5608   21.335   9.6128 -1.301062 12.87219 
1 1 1   12   11   47 o   38.494   10.552   22.550   8.3624   22.550   8.3624  ?   ?    38.494   10.552  ?   ?       ?      ? 
1 1 1   12   12    0 o   21.675   9.9441   6.8783   4.6804   6.8783   4.6804   6.8783   4.6804   21.675   9.9441   21.675   9.9441 0.000000 0.000000 
1 1 1   12   12    1 o  254.943   1.7736  649.182   8.9642  658.686   13.656  641.985   11.883  256.572   2.6613  253.315   2.3454 3.256622 3.547290 
1 1 1   12   12    2 o   93.308   1.8334   87.535   3.3862   83.954   5.1129   90.333   4.5194   91.596   2.7910   95.021   2.3781 -3.424835 3.666786 
1 1 1   12   12    3 o  372.898   2.1086  1389.47   15.265  1400.54   24.817  1382.73   19.360  374.056   3.3173  371.740   2.6040 2.315979 4.217275 
1 1 1   12   12    4 o  103.545   1.9607  106.729   3.7717  108.808   6.7536  105.786   4.5468  104.261   3.2388  102.830   2.2109 1.431679 3.921440 
1 1 1   12   12    5 o  415.203   2.5583  1722.98   18.426  1732.31   36.809  1719.87   21.285  415.824   4.4260  414.583   2.5671 1.240631 5.116552 
1 1 1   12   12    6 o   51.617   2.9653   25.424   2.7476   29.569   5.3764   23.959   3.1965   54.311   4.9496   48.922   3.2669 5.389359 5.930532 
1 1 1   12   12    7 o  137.640   1.7317  190.921   4.1025  186.903   8.2372  192.246   4.7310  136.648   3.0140  138.632   1.7063 -1.983444 3.463496 
1 1 1   12   12    8 o  170.195   1.6985  292.147   5.0169  285.199   9.9418  294.521   5.8110  168.800   2.9448  171.590   1.6933 -2.789551 3.396938 
1 1 1   12   12    9 o   70.528   2.3160   48.197   2.8213   52.996   5.7948   46.706   3.2299   72.735   3.9834   68.321   2.3638 4.414177 4.631981 
1 1 1   12   12   10 o   63.814   2.7091   39.150   2.9103   43.850   6.2316   37.839   3.2912   66.138   4.7111   61.489   2.6763 4.648853 5.418161 
1 1 1   12   12   11 o   55.375   4.1939   27.050   2.8803   35.838   9.3628   26.131   3.0271   59.657   7.8473   51.093   2.9623 8.563095 8.387776 
1 1 1   12   12   12 o  188.383   1.6372  356.461   6.0031  349.151   9.6220  361.120   7.6813  186.781   2.5758  189.985   2.0216 -3.203476 3.274328 
1 1 1   12   12   13 o  236.112   1.7395  559.069   8.0576  552.056   12.655  563.850   10.449  234.845   2.6943  237.379   2.2010 -2.533539 3.479048 
1 1 1   12   12   14 o  146.976   1.5913  216.094   4.4413  216.454   7.5857  215.906   5.4784  147.052   2.5793  146.900   1.8647 0.1521606 3.182691 
1 1 1   12   12   15 o  273.990   1.7772  750.617   9.3332  754.299   15.633  748.578   11.634  274.473   2.8478  273.506   2.1269 0.9671326 3.554341 
1 1 1   12   12   16 o  105.683   1.6691  111.617   3.4005  112.422   5.6241  111.153   4.2692  105.970   2.6536  105.395   2.0253 0.5756683 3.338223 
1 1 1   12   12   17 o   41.199   3.3802   17.163   2.7599   18.223   3.7360   15.891   4.0947   42.621   4.3828   39.776   5.1472 2.844685 6.760319 
1 1 1   12   12   18 o   61.597   2.4191   37.930   2.9765   40.346   4.3318   35.769   4.0969   63.451   3.4135   59.743   3.4288 3.707478 4.838212 
1 1 1   12   12   19 o  109.090   1.6419  119.108   3.5819  121.327   5.1087  116.963   5.0235  110.089   2.3203  108.091   2.3237 1.997993 3.283783 
1 1 1   12   12   20 o  182.463   1.5281  333.199   5.5756  335.578   7.9619  330.909   7.8106  183.101   2.1742  181.824   2.1478 1.276154 3.056181 
1 1 1   12   12   21 o   26.206   6.5724   5.5764   3.6695   7.1764   8.1621   5.1711   4.1081   29.271   10.696   23.141   7.6412 6.130056 13.14484 
1 1 1   12   12   22 o   98.076   2.0421   95.846   3.8158   98.073   6.5047   94.678   4.7116   98.912   3.2881   97.239   2.4227 1.673294 4.084269 
1 1 1   12   12   23 o   57.944   2.5596   33.994   2.9388   29.916   4.2676   37.672   4.0529   54.593   3.9086   61.295   3.3061 -6.702198 5.119289 
1 1 1   12   12   24 o  105.628   1.7644  111.735   3.7218  112.086   5.4190  111.423   5.1205  105.780   2.5615  105.476   2.4273 0.3042908 3.528873 
1 1 1   12   12   25 o   81.447   2.2513   66.092   3.5795   68.491   5.7693   64.591   4.5642   82.617   3.4916   80.277   2.8428 2.340141 4.502526 
1 1 1   12   12   26 o  193.127   1.7857  374.208   6.7960  376.554   8.8977  370.922   10.529  193.889   2.2945  192.366   2.7367 1.522873 3.571356 
1 1 1   12   12   27 o   58.681   2.8267   35.005   3.2776   29.495   4.7135   40.164   4.5608   54.131   4.3537   63.232   3.6064 -9.101086 5.653440 
1 1 1   12   12   28 o   76.330   2.1909   58.408   3.3294   51.172   4.6249   66.191   4.7968   71.415   3.2380   81.245   2.9521 -9.829971 4.381723 
1 1 1   12   12   29 o   70.068   2.5347   49.282   3.5491   52.195   5.1109   46.569   4.9322   72.068   3.5458   68.067   3.6231 4.001579 5.069500 
1 1 1   12   12   30 f   24.714   5.0113   6.3608   2.8883   1.9542   4.3841   9.7402   3.8393   19.066   7.6201   30.362   6.5105 -11.29563 10.02266 
1 1 1   12   12   31 o   87.062   2.1617   76.084   3.7352   76.541   5.6498   75.729   4.9785   87.270   3.2369   86.853   2.8661 0.4178696 4.323430 
1 1 1   12   12   32 o   15.166   4.8778  -2.7005   3.2461  -2.9592   4.4789  -2.4143   4.7112   14.737   6.7362   15.594   7.0566 -0.8563337 9.755616 
1 1 1   12   12   33 o   56.510   3.1476   32.576   3.5151   30.089   5.2706   34.569   4.7175   54.493   4.8360   58.526   4.0302 -4.032948 6.295190 
1 1 1   12   12   34 o   43.937   3.8633   19.681   3.3916   19.102   4.6738   20.324   4.9291   43.266   5.4013   44.608   5.5249 -1.342140 7.726511 
1 1 1   12   12   35 o   17.884   5.1980   1.2436   2.9868   2.1607   4.4080   0.4651   4.0611   19.094   7.6369   16.673   7.0537 2.421234 10.39602 
1 1 1   12   12   36 f   46.558   3.8956   21.970   3.4974   23.660   5.8577   21.034   4.3598   47.765   6.1317   45.350   4.8069 2.415535 7.791285 
1 1 1   12   12   37 o   53.495   3.2520   28.791   3.4282   32.227   5.4327   26.517   4.4191   56.032   4.8478   50.958   4.3360 5.074203 6.504015 
1 1 1   12   12   38 o   58.201   3.3311   34.904   3.8749   34.538   5.3732   35.302   5.5934   57.909   4.6394   58.493   4.7812 -0.5842552 6.662133 
1 1 1   12   12   39 o   16.842   5.1467   0.2199   3.1454   0.2056   4.8210   0.2306   4.1504   17.392   7.5294   16.292   7.0187 1.099998 10.29336 
1 1 1   12   12   40 o   16.992   5.3099  -0.5838   3.5192   0.1933   4.5476  -1.7438   5.5563   16.929   7.3205   17.055   7.6935 -0.1262722 10.61978 
1 1 1   12   12   41 o   32.982   5.6758   12.858   3.7049   13.735   4.9589   11.751   5.5740   34.618   7.3807   31.347   8.6246 3.270674 11.35161 
1 1 1   12   12   42 o   52.817   4.2346   30.543   4.3372   39.067   6.1935   22.341   6.0757   60.694   5.1022   44.940   6.7598 15.75369 8.469199 
1 1 1   12   12   43 o   33.648   6.1410   14.007   4.1777   16.050   6.0876   12.189   5.7437   36.108   8.5509   31.188   8.8165 4.919941 12.28206 
1 1 1   12   12   44 o   40.447   6.3070   20.551   4.8146   19.430   6.0108   22.558   8.0418   40.000   7.7916   40.895   9.9198 -0.8950768 12.61394 
1 1 1   12   12   45 o   30.925   6.3098   13.839   4.8525   19.043   6.0350   4.3208   8.1615   39.256   7.9643   22.594   9.7891 16.66220 12.61969 
1 1 1   12   12   46 o   22.592   6.5972   3.2506   4.6703  -0.6033   5.6283   11.770   8.3684   16.915   7.6786   28.269   10.730 -11.35406 13.19433 
1 1 1   12   12   47 o   22.415   9.8291   0.0000   0.0000  ?   ?    6.1276   8.4275  ?   ?    22.415   9.8291      ?      ? 
1 1 1   12   13    0 o  178.100   2.0661  317.929   7.3432  324.862   10.171  310.382   10.613  180.138   2.8247  176.061   3.0159 0.000000 0.000000 
1 1 1   12   13    1 o   96.630   1.8758   92.572   3.6084  104.367   5.4087   83.112   4.8440  102.126   2.6481   91.135   2.6576 10.99072 3.751676 
1 1 1   12   13    2 o   95.903   1.7492   90.948   3.2766   96.922   5.3039   87.262   4.1669   98.414   2.6947   93.391   2.2309 5.022705 3.498319 
1 1 1   12   13    3 o   29.810   5.2046   9.1515   3.1302   12.099   4.5966   6.6029   4.2746   34.081   6.9842   25.539   7.7184 8.542231 10.40927 
1 1 1   12   13    4 o  170.688   1.6772  290.339   4.9534  293.848   9.9507  289.184   5.7113  171.346   2.9037  170.030   1.6795 1.316788 3.354395 
1 1 1   12   13    5 o  142.300   1.7066  203.127   4.2049  201.593   8.3967  203.640   4.8579  141.919   2.9583  142.681   1.7024 -0.7619324 3.413131 
1 1 1   12   13    6 o  307.454   2.1093  941.703   11.662  956.390   22.075  936.017   13.735  309.046   3.5714  305.862   2.2453 3.184082 4.218568 
1 1 1   12   13    7 o  166.502   1.6895  277.322   4.8625  277.558   9.7551  277.244   5.6090  166.523   2.9291  166.481   1.6846 0.4254150E-01 3.378926 
1 1 1   12   13    8 o  203.751   1.7324  411.611   6.0632  422.865   12.358  408.044   6.9583  205.535   3.0063  201.968   1.7226 3.566742 3.464840 
1 1 1   12   13    9 o  236.064   1.8249  556.011   7.3983  560.923   15.016  554.437   8.5018  236.705   3.1719  235.422   1.8057 1.283401 3.649829 
1 1 1   12   13   10 o  165.816   1.7114  277.961   4.8863  269.575   9.7813  280.750   5.6405  164.104   2.9802  167.529   1.6834 -3.424988 3.422826 
1 1 1   12   13   11 o  207.614   2.4824  430.331   6.7471  433.477   19.342  429.895   7.1993  207.926   4.6513  207.301   1.7364 0.6254272 4.964809 
1 1 1   12   13   12 o  156.402   1.7277  243.045   4.5960  248.181   9.4891  241.471   5.2534  157.441   3.0135  155.364   1.6907 2.077713 3.455396 
1 1 1   12   13   13 o  109.606   1.7631  119.060   3.7074  124.387   6.2547  116.175   4.6032  111.465   2.8057  107.748   2.1361 3.716003 3.526288 
1 1 1   12   13   14 o   95.029   1.8876   90.005   3.4164   91.707   5.8225   89.111   4.2189   95.695   3.0422   94.362   2.2355 1.332848 3.775253 
1 1 1   12   13   15 o  203.111   1.7021  415.042   6.7934  401.070   10.552  424.931   8.8778  200.158   2.6360  206.063   2.1542 -5.905685 3.404249 
1 1 1   12   13   16 o  178.848   1.6308  319.539   5.6297  322.453   9.2873  317.846   7.0785  179.472   2.5874  178.225   1.9858 1.246750 3.261604 
1 1 1   12   13   17 o   40.075   4.3846   17.568   3.0887   19.574   3.7865   13.576   5.3399   44.171   4.2862   35.979   7.6503 8.191830 8.769180 
1 1 1   12   13   18 o   74.410   2.0070   54.403   2.9536   62.723   4.6164   48.637   3.8432   79.132   2.9169   69.688   2.7575 9.443565 4.013966 
1 1 1   12   13   19 o   24.231   4.9993   5.9173   2.5885   4.6683   3.4994   7.4263   3.8464   21.813   7.0494   26.648   7.0907 -4.834267 9.998627 
1 1 1   12   13   20 o  139.470   1.6666  194.615   4.6469  187.009   6.4896  202.620   6.6570  136.674   2.3741  142.266   2.3396 -5.592514 3.333200 
1 1 1   12   13   21 o   51.889   2.9216   26.908   2.9830   27.654   4.6850   26.400   3.8685   52.475   4.4640   51.303   3.7702 1.172905 5.843130 
1 1 1   12   13   22 o  103.303   1.7567  106.375   3.6166  112.599   5.3953  101.296   4.8737  106.031   2.5442  100.576   2.4229 5.455208 3.513335 
1 1 1   12   13   23 o   69.687   2.8974   43.043   3.4454   60.242   7.5548   38.527   3.8714   77.380   4.8816   61.993   3.1225 15.38768 5.794777 
1 1 1   12   13   24 f   89.366   2.5834   81.336   4.0465   77.673   7.8495   82.662   4.7224   87.897   4.4652   90.836   2.5994 -2.939743 5.166712 
1 1 1   12   13   25 o   47.667   3.1215   22.725   2.9671   25.143   4.3798   20.674   4.0337   49.999   4.3799   45.334   4.4489 4.665192 6.243070 
1 1 1   12   13   26 o   57.688   2.6977   33.356   3.1084   35.608   4.5234   31.342   4.2788   59.529   3.7993   55.847   3.8308 3.681839 5.395337 
1 1 1   12   13   27 o   61.066   2.7827   37.950   3.3411   45.603   4.7043   30.161   4.7459   67.390   3.4904   54.743   4.3347 12.64664 5.565320 
1 1 1   12   13   28 o   33.977   5.2218   10.835   3.5058   6.7197   4.3748   18.221   5.8610   25.601   7.8226   42.353   6.9192 -16.75221 10.44359 
1 1 1   12   13   29 o  118.045   1.7859  139.716   4.1991  139.932   6.2282  139.536   5.6857  118.114   2.6365  117.976   2.4097 0.1379929 3.571804 
1 1 1   12   13   30 o   52.762   3.4371   28.272   3.5903   27.025   5.4082   29.255   4.8008   51.673   5.2332   53.851   4.4574 -2.178581 6.874203 
1 1 1   12   13   31 o  111.577   1.9385  125.357   4.2851  121.856   6.4717  128.091   5.7182  110.155   2.9375  112.999   2.5302 -2.844810 3.876976 
1 1 1   12   13   32 o   28.036   5.5932   8.3426   3.2693   8.1932   4.5153   8.5072   4.7400   27.776   7.8059   28.295   8.0126 -0.5193195 11.18634 
1 1 1   12   13   33 o  150.489   1.8763  227.517   5.6436  225.201   8.1076  229.695   7.8607  149.733   2.7074  151.245   2.5986 -1.512802 3.752694 
1 1 1   12   13   34 o  104.889   2.0202  110.639   4.2334  109.108   5.8374  112.337   6.1485  104.136   2.8028  105.641   2.9101 -1.504494 4.040337 
1 1 1   12   13   35 o   25.252   5.3158   6.0156   3.2756   1.1394   4.5244   11.387   4.7485   18.165   7.5511   32.339   7.4841 -14.17414 10.63158 
1 1 1   12   13   36 o   42.410   4.3812   19.888   3.4022   15.096   5.3392   23.164   4.4145   37.225   7.4346   47.595   4.6376 -10.37017 8.762482 
1 1 1   12   13   37 f   41.939   4.3520   19.447   3.3269   15.829   5.4134   21.644   4.2174   37.962   7.3938   45.916   4.5925 -7.954548 8.704020 
1 1 1   12   13   38 o   24.550   5.5156   5.8498   3.1501   9.8786   4.9472   3.1025   4.0854   29.596   8.1175   19.505   7.4695 10.09141 11.03123 
1 1 1   12   13   39 o   52.547   3.0424   27.979   3.0771   30.127   5.1757   26.805   3.8269   53.894   4.8018   51.200   3.7372 2.693951 6.084739 
1 1 1   12   13   40 o   26.769   5.9277   8.2451   3.5319   8.9072   4.6065   7.3007   5.5013   27.866   7.9016   25.673   8.8383 2.193083 11.85539 
1 1 1   12   13   41 o   18.090   5.5263   0.1641   3.6576  -1.8581   4.7667   3.0596   5.7038   15.413   7.0152   20.767   8.5409 -5.354508 11.05266 
1 1 1   12   13   42 o   30.605   6.2122   11.470   4.0009   11.065   5.5594   11.905   5.7622   30.086   8.7292   31.124   8.8411 -1.037415 12.42434 
1 1 1   12   13   43 o   34.226   6.7264   13.533   4.6182   9.4983   5.5832   22.275   8.2182   27.466   8.9070   40.986   10.082 -13.52021 13.45274 
1 1 1   12   13   44 o   63.202   4.3716   43.813   5.2874   41.095   6.5210   49.030   9.0337   61.329   5.3164   65.075   6.9410 -3.745125 8.743108 
1 1 1   12   13   45 f   27.976   10.430   0.0000   0.0000  ?   ?    11.124   7.8198  ?   ?    27.976   10.430      ?      ? 
1 1 1   12   13   46 o   20.876   9.3938   0.0000   0.0000  ?   ?    1.9146   8.2321  ?   ?    20.876   9.3938      ?      ? 
1 1 1   12   14    0 o   51.200   3.9352   27.097   3.9302   26.368   5.2962   27.992   5.8631   50.478   5.3528   51.923   5.7697 0.000000 0.000000 
1 1 1   12   14    1 o   88.796   1.8993   78.827   3.3688   80.425   4.9080   77.403   4.6324   89.644   2.7375   87.947   2.6337 1.697739 3.798665 
1 1 1   12   14    2 o   91.934   1.9501   84.599   3.5836   88.141   5.0856   81.105   5.0506   93.847   2.7095   90.021   2.8053 3.825745 3.900136 
1 1 1   12   14    3 o  113.522   1.5977  129.086   3.5677  128.147   5.5636  129.742   4.6497  113.165   2.4582  113.879   2.0415 -0.7136841 3.195338 
1 1 1   12   14    4 o  437.556   2.6695  1904.99   20.099  1942.08   40.776  1893.09   23.100  440.181   4.6317  434.931   2.6556 5.249939 5.339023 
1 1 1   12   14    5 o  264.054   1.8730  706.065   8.7120  680.232   16.818  715.539   10.185  260.665   3.2260  267.443   1.9041 -6.778046 3.746035 
1 1 1   12   14    6 o  265.864   1.8916  701.733   8.7282  718.794   17.505  696.088   10.069  267.946   3.2666  263.782   1.9086 4.164246 3.783284 
1 1 1   12   14    7 o  375.024   2.3705  1401.43   15.345  1421.59   30.951  1394.85   17.669  376.687   4.1083  373.361   2.3663 3.325592 4.741003 
1 1 1   12   14    8 o   83.006   2.0566   70.820   2.9069   65.427   5.8391   72.597   3.3518   80.827   3.6121   85.185   1.9674 -4.357887 4.113120 
1 1 1   12   14    9 o  280.345   1.9600  782.051   9.4995  795.784   19.132  777.558   10.944  281.905   3.3933  278.784   1.9628 3.121307 3.920077 
1 1 1   12   14   10 o   53.791   3.1763   32.927   2.6655   22.785   5.5492   35.968   3.0390   47.632   5.8251   59.949   2.5347 -12.31750 6.352659 
1 1 1   12   14   11 o  166.243   2.4002  281.295   5.2148  270.907   14.810  282.765   5.5716  164.362   4.5054  168.124   1.6570 -3.762222 4.800473 
1 1 1   12   14   12 o  163.523   1.7006  268.979   4.9863  264.569   9.4073  270.702   5.8803  162.555   2.8936  164.491   1.7874 -1.936401 3.401120 
1 1 1   12   14   13 o  176.859   1.7405  315.220   5.5286  308.209   10.386  317.992   6.5307  175.440   2.9601  178.277   1.8316 -2.837280 3.480937 
1 1 1   12   14   14 o  233.358   1.6636  544.850   7.3947  545.633   12.547  544.433   9.1533  233.455   2.6872  233.260   1.9620 0.1949310 3.327260 
1 1 1   12   14   15 o  282.874   2.2780  806.399   12.739  837.368   16.973  766.452   19.277  289.171   2.9347  276.576   3.4849 12.59485 4.556043 
1 1 1   12   14   16 o  109.441   1.7938  120.865   3.6974  117.040   6.3654  122.812   4.5423  108.102   2.9442  110.780   2.0501 -2.677422 3.587629 
1 1 1   12   14   17 o  210.642   1.6242  447.843   6.5042  432.104   10.975  456.364   8.0752  207.731   2.6415  213.553   1.8907 -5.822144 3.248431 
1 1 1   12   14   18 o  124.984   1.4648  156.923   3.6448  148.969   5.3320  163.900   4.9937  121.994   2.1854  127.974   1.9511 -5.980202 2.929570 
1 1 1   12   14   19 o   30.301   4.2275   10.214   2.4804   4.9349   3.6699   14.653   3.3655   22.397   7.2172   38.205   4.4045 -15.80776 8.455022 
1 1 1   12   14   20 o  104.659   1.7238  109.132   3.5744  113.482   5.4866  105.924   4.7113  106.454   2.5770  102.863   2.2901 3.590950 3.447520 
1 1 1   12   14   21 o   38.951   3.7968   16.183   2.6978   13.165   4.4117   17.986   3.4095   35.571   6.4376   42.330   4.0273 -6.759258 7.593565 
1 1 1   12   14   22 o   19.041   5.0814   2.7191   2.5784   2.0113   4.3756   3.0956   3.1914   19.218   7.6344   18.864   6.7081 0.3532410 10.16279 
1 1 1   12   14   23 o   78.842   2.1175   62.187   3.3320   68.121   4.8193   56.753   4.6119   82.443   2.9228   75.242   3.0647 7.200890 4.235044 
1 1 1   12   14   24 o  118.030   1.6467  139.508   3.8645  139.710   5.7875  139.346   5.1915  118.097   2.4503  117.963   2.2005 0.1344147 3.293346 
1 1 1   12   14   25 f  138.342   1.8161  192.108   4.8255  190.647   8.0196  192.937   6.0417  137.889   2.9080  138.796   2.1765 -0.9080658 3.632275 
1 1 1   12   14   26 o  196.523   1.5833  387.023   6.2210  377.349   8.8319  396.550   8.7641  194.079   2.2753  198.967   2.2024 -4.888016 3.166654 
1 1 1   12   14   27 o  149.537   1.6237  224.098   4.8455  222.268   7.0735  225.717   6.6511  148.952   2.3744  150.121   2.2153 -1.168640 3.247336 
1 1 1   12   14   28 o  116.351   1.7748  135.833   4.1209  133.729   6.0056  137.705   5.6650  115.488   2.6001  117.214   2.4165 -1.725647 3.549656 
1 1 1   12   14   29 o   81.788   2.5553   67.283   4.0775   67.327   5.2229   67.216   6.5249   81.873   3.1897   81.704   3.9930 0.1689301 5.110615 
1 1 1   12   14   30 o   87.140   2.3959   76.762   4.1473   71.956   6.1127   80.862   5.6454   84.566   3.6141   89.714   3.1463 -5.147614 4.791791 
1 1 1   12   14   31 o   38.465   4.4002   15.915   3.1712   11.336   4.6558   19.878   4.3313   32.611   7.3190   44.319   4.8866 -11.70784 8.800373 
1 1 1   12   14   32 o   42.610   4.5365   18.830   3.7493   15.971   5.2220   21.871   5.3864   38.888   6.9664   46.333   5.8127 -7.445076 9.072948 
1 1 1   12   14   33 o   96.528   2.1083   94.138   4.0159   91.133   6.1506   96.372   5.3020   95.129   3.2328   97.927   2.7071 -2.798752 4.216582 
1 1 1   12   14   34 o   60.383   2.7427   36.878   3.3069   37.828   4.8384   36.045   4.5302   61.096   3.9597   59.671   3.7960 1.425064 5.485344 
1 1 1   12   14   35 o   47.108   3.7008   21.682   3.3975   28.129   5.6258   17.980   4.2626   52.324   5.3759   41.892   5.0875 10.43197 7.401608 
1 1 1   12   14   36 o   42.788   3.8098   18.908   3.2499   20.736   4.6206   17.117   4.5719   44.895   5.1461   40.680   5.6193 4.214249 7.619623 
1 1 1   12   14   37 o   19.645   5.3096   2.9650   2.9645   4.5871   4.2793   1.4682   4.1106   21.689   7.7622   17.601   7.2467 4.088142 10.61913 
1 1 1   12   14   38 o   21.802   5.8364   4.2915   3.5639   0.2153   6.5459   6.0088   4.2488   19.968   8.7101   23.637   7.7710 -3.668676 11.67275 
1 1 1   12   14   39 o   16.612   5.0976  -0.0654   3.1075   0.7498   4.7798  -0.6622   4.0897   17.836   7.6031   15.388   6.7923 2.447607 10.19521 
1 1 1   12   14   40 o   23.786   5.6412   6.2331   3.2287   4.5506   4.7184   7.7146   4.4275   21.637   8.0952   25.935   7.8587 -4.297707 11.28234 
1 1 1   12   14   41 o   26.322   6.1165   8.1803   3.6845   8.2205   4.7322   8.1184   5.8716   26.386   8.1509   26.258   9.1220 0.1272392 12.23307 
1 1 1   12   14   42 o   50.054   4.8750   27.569   4.6620   26.418   5.7639   29.746   7.9277   49.323   5.8430   50.785   7.8052 -1.461918 9.749975 
1 1 1   12   14   43 o   16.852   5.5976  -4.8430   4.4322  -7.7663   5.4025   1.1752   7.7516   13.071   6.3722   20.633   9.2047 -7.561787 11.19516 
1 1 1   12   14   44 o   59.526   6.8454   0.0000   0.0000  ?   ?    40.952   8.1495  ?   ?    59.526   6.8454      ?      ? 
1 1 1   12   14   45 o   33.767   10.534   0.0000   0.0000  ?   ?    16.772   7.8780  ?   ?    33.767   10.534      ?      ? 
1 1 1   12   14   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   15    0 o   94.827   2.4176   90.398   4.5451   90.976   6.1174   89.685   6.7907   95.191   3.2213   94.463   3.6058 0.000000 0.000000 
1 1 1   12   15    1 o  116.246   1.6759  135.408   3.8879  131.774   5.6404  138.698   5.3666  114.755   2.4576  117.737   2.2791 -2.981857 3.351701 
1 1 1   12   15    2 o  140.467   1.7813  197.723   4.9282  199.059   6.4446  195.842   7.6479  141.048   2.2845  139.886   2.7336 1.161606 3.562554 
1 1 1   12   15    3 o  251.183   1.6555  630.536   8.1203  634.883   12.992  627.749   10.403  251.876   2.5790  250.490   2.0764 1.386826 3.311054 
1 1 1   12   15    4 o  286.623   1.6987  822.872   9.2581  819.422   15.745  824.695   11.446  286.135   2.7513  287.112   1.9933 -0.9763489 3.397458 
1 1 1   12   15    5 o  175.781   1.6538  310.012   5.0588  307.490   10.025  310.874   5.8596  175.273   2.8597  176.289   1.6619 -1.015442 3.307546 
1 1 1   12   15    6 f  252.399   1.8260  638.414   8.0497  635.737   15.878  639.340   9.3388  251.996   3.1505  252.803   1.8470 -0.8068848 3.652018 
1 1 1   12   15    7 o  293.310   2.0015  859.688   10.197  864.000   20.329  858.239   11.787  293.732   3.4605  292.887   2.0122 0.8443604 4.002992 
1 1 1   12   15    8 o  302.843   2.0402  917.088   10.708  920.095   21.411  916.085   12.366  303.096   3.5320  302.591   2.0434 0.5053406 4.080492 
1 1 1   12   15    9 o  291.231   2.0041  847.956   10.123  851.294   20.220  846.839   11.694  291.535   3.4678  290.927   2.0098 0.6088562 4.008122 
1 1 1   12   15   10 o  316.354   2.1042  1010.03   11.651  985.594   22.789  1018.67   13.556  313.644   3.6329  319.064   2.1244 -5.419067 4.208394 
1 1 1   12   15   11 o  281.552   2.7255  804.328   10.468  781.081   28.327  808.004   11.265  278.935   5.0778  284.170   1.9821 -5.234863 5.450913 
1 1 1   12   15   12 o   62.892   2.5092   39.009   2.6306   40.764   5.6198   38.516   2.9769   63.751   4.4077   62.034   2.3994 1.717068 5.018446 
1 1 1   12   15   13 o  228.882   1.8631  522.622   7.6068  528.480   14.572  520.427   8.9184  229.704   3.1719  228.060   1.9553 1.644516 3.726127 
1 1 1   12   15   14 o  249.602   1.8978  620.276   8.4439  631.386   16.221  616.146   9.8895  251.061   3.2305  248.143   1.9927 2.918045 3.795676 
1 1 1   12   15   15 o  114.184   1.7058  130.915   3.6472  129.367   6.3843  131.665   4.4437  113.661   2.8085  114.707   1.9370 -1.046738 3.411674 
1 1 1   12   15   16 o   86.906   1.9629   74.946   3.1752   77.525   5.6842   73.776   3.8282   87.960   3.2312   85.852   2.2295 2.108078 3.925712 
1 1 1   12   15   17 o  177.282   1.6213  312.858   5.4577  320.212   9.3717  309.083   6.7137  178.821   2.6204  175.743   1.9101 3.077881 3.242678 
1 1 1   12   15   18 o  148.587   1.6010  219.161   4.3828  225.749   7.9869  216.322   5.2427  150.143   2.6598  147.032   1.7828 3.110565 3.202021 
1 1 1   12   15   19 o   86.911   1.7192   75.587   2.8398   75.757   4.8418   75.498   3.5062   86.969   2.7836   86.853   2.0185 0.1155396 3.438447 
1 1 1   12   15   20 o  174.594   1.6090  305.312   5.5400  304.448   8.5752  305.931   7.2580  174.365   2.4590  174.824   2.0758 -0.4584045 3.217989 
1 1 1   12   15   21 o   97.705   2.0548   93.612   3.7224  101.096   6.7783   90.380   4.4542  100.405   3.3754   95.004   2.3442 5.401199 4.109622 
1 1 1   12   15   22 o   76.431   1.9590   58.472   2.9737   59.049   4.4877   58.021   3.9705   76.759   2.9233   76.104   2.6086 0.6542358 3.917929 
1 1 1   12   15   23 o  143.018   1.6431  204.563   4.6929  199.992   6.4346  209.758   6.8593  141.317   2.2767  144.718   2.3699 -3.400894 3.286265 
1 1 1   12   15   24 o  233.645   1.7377  546.455   8.0936  541.341   10.987  552.523   11.968  232.467   2.3631  234.823   2.5483 -2.355804 3.475374 
1 1 1   12   15   25 o   20.425   5.2371   3.5416   2.7517   3.1365   4.1888   3.8490   3.6496   20.273   7.6190   20.576   7.1876 -0.3032074 10.47427 
1 1 1   12   15   26 o  116.853   1.6887  136.655   3.9214  138.143   5.9037  135.480   5.2457  117.410   2.5142  116.297   2.2553 1.113228 3.377484 
1 1 1   12   15   27 o  101.115   2.1213  101.947   4.0325  104.328   7.0633  100.796   4.9115  101.934   3.4647  100.295   2.4485 1.638504 4.242552 
1 1 1   12   15   28 o   62.219   2.5142   38.824   3.1209   40.322   4.6103   37.556   4.2401   63.316   3.6407   61.122   3.4685 2.193653 5.028461 
1 1 1   12   15   29 o  122.644   1.7192  150.482   4.1995  154.288   6.2641  147.375   5.6597  124.037   2.5251  121.251   2.3339 2.785416 3.438451 
1 1 1   12   15   30 o   46.934   4.6686   21.028   4.2245   17.116   5.1991   28.631   7.2471   40.967   6.3455   52.901   6.8498 -11.93355 9.337276 
1 1 1   12   15   31 o   58.336   2.8271   34.049   3.2754   40.262   4.8509   28.844   4.4404   63.208   3.8372   53.464   4.1526 9.743828 5.654109 
1 1 1   12   15   32 o   35.319   4.9060   13.235   3.3393   13.461   4.8375   13.030   4.6152   35.586   7.0475   35.052   6.8270 0.5343018 9.811984 
1 1 1   12   15   33 o   51.542   3.1109   26.976   3.1969   26.706   4.6959   27.210   4.3645   51.270   4.5796   51.814   4.2117 -0.5443535 6.221859 
1 1 1   12   15   34 o   39.771   4.9159   17.364   3.4871   15.182   6.1540   18.396   4.2321   37.122   8.4724   42.421   4.9882 -5.299065 9.831808 
1 1 1   12   15   35 f   35.751   4.3538   13.469   3.0407   13.328   4.4184   13.596   4.1909   35.247   6.5127   36.254   5.7799 -1.007500 8.707604 
1 1 1   12   15   36 o   37.338   4.0271   14.488   3.0048   14.275   4.3179   14.689   4.1841   37.039   5.8288   37.638   5.5584 -0.5992279 8.054244 
1 1 1   12   15   37 o   20.325   5.2527   3.4182   2.9460   0.7752   4.1990   5.9805   4.1343   17.017   7.1845   23.634   7.6647 -6.616953 10.50543 
1 1 1   12   15   38 o   29.720   5.4601   9.9792   3.3505   13.011   4.8302   7.1679   4.6515   34.060   7.3018   25.379   8.1199 8.680986 10.92014 
1 1 1   12   15   39 o   17.376   5.3527  -0.2311   3.5868  -6.4723   6.6816   2.2956   4.2513   16.159   7.6650   18.594   7.4736 -2.435030 10.70548 
1 1 1   12   15   40 o   48.406   4.3355   24.782   3.8440   15.258   5.0388   38.042   5.9456   36.674   7.1240   60.138   4.9433 -23.46391 8.671088 
1 1 1   12   15   41 o   31.191   5.5118   11.657   3.5086   14.583   4.8566   8.4631   5.0743   35.726   7.0480   26.657   8.4762 9.068895 11.02362 
1 1 1   12   15   42 o   22.282   6.0383   4.4346   4.3382   8.8396   5.4114  -3.4885   7.2575   26.779   8.7700   17.784   8.3024 8.995325 12.07651 
1 1 1   12   15   43 o   48.724   8.6986   0.0000   0.0000  ?   ?    29.807   8.1714  ?   ?    48.724   8.6986      ?      ? 
1 1 1   12   15   44 o   22.737   9.4887   0.0000   0.0000  ?   ?    5.2392   7.1875  ?   ?    22.737   9.4887      ?      ? 
1 1 1   12   15   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   15   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   16    0 o  189.225   2.0947  358.876   7.8998  363.703   10.808  353.341   11.575  190.603   2.8366  187.847   3.0829 0.000000 0.000000 
1 1 1   12   16    1 o  263.275   1.8060  694.758   9.3517  699.846   12.190  687.481   14.579  264.466   2.3047  262.083   2.7813 2.382843 3.612063 
1 1 1   12   16    2 o  177.995   1.5723  317.152   5.5919  313.153   8.0550  320.872   7.7689  176.909   2.2766  179.081   2.1691 -2.171967 3.144508 
1 1 1   12   16    3 o  186.279   1.4997  348.506   5.5016  339.333   8.5019  355.114   7.2162  184.153   2.3084  188.405   1.9151 -4.251556 2.999358 
1 1 1   12   16    4 o  185.507   1.4885  344.454   5.4085  343.584   8.5568  345.033   6.9795  185.302   2.3089  185.712   1.8791 -0.4099426 2.976916 
1 1 1   12   16    5 o   89.396   1.8812   77.974   2.9282   84.084   5.9158   75.991   3.3701   91.639   3.2277   87.153   1.9334 4.486504 3.762494 
1 1 1   12   16    6 o  158.352   1.6381  252.477   4.5058  247.794   8.9292  254.077   5.2189  157.334   2.8377  159.371   1.6374 -2.036545 3.276162 
1 1 1   12   16    7 o  110.088   1.7682  119.875   3.2953  123.969   6.8710  118.653   3.7554  111.270   3.0875  108.906   1.7241 2.364014 3.536311 
1 1 1   12   16    8 o  252.347   1.8335  639.274   8.0780  633.558   15.924  641.255   9.3738  251.526   3.1654  253.168   1.8513 -1.642303 3.667012 
1 1 1   12   16    9 o  140.479   1.7075  197.831   4.1031  196.909   8.3486  198.125   4.7113  140.231   2.9767  140.727   1.6739 -0.4960938 3.415093 
1 1 1   12   16   10 o  134.317   1.7290  180.800   3.9339  180.157   8.1201  180.998   4.4969  134.128   3.0270  134.506   1.6716 -0.3785248 3.457900 
1 1 1   12   16   11 o  146.060   1.6489  216.504   4.1692  207.542   8.2539  219.574   4.8307  143.971   2.8665  148.149   1.6304 -4.178909 3.297735 
1 1 1   12   16   12 o   59.230   3.1608   34.876   3.5996   36.336   6.0371   34.071   4.4839   60.159   5.0176   58.301   3.8454 1.857536 6.321693 
1 1 1   12   16   13 o  185.839   1.7715  342.688   6.0398  353.319   11.091  338.207   7.2011  187.832   2.9524  183.846   1.9585 3.986450 3.542940 
1 1 1   12   16   14 o  166.551   1.7592  278.136   5.3181  276.658   9.8605  278.742   6.3153  166.199   2.9665  166.902   1.8919 -0.7029266 3.518418 
1 1 1   12   16   15 o  117.860   1.8104  142.572   3.6989  132.070   7.2410  146.280   4.3026  114.811   3.1534  120.909   1.7793 -6.098312 3.620776 
1 1 1   12   16   16 o  113.274   1.6975  130.716   3.4417  123.365   6.4417  133.652   4.0715  110.976   2.9023  115.572   1.7615 -4.596306 3.395030 
1 1 1   12   16   17 o  200.609   1.6215  401.669   6.0576  406.138   10.777  399.604   7.3242  201.384   2.6756  199.834   1.8326 1.550201 3.243060 
1 1 1   12   16   18 o  145.245   1.7804  211.890   4.4342  209.956   8.9785  212.514   5.0995  144.756   3.1013  145.733   1.7496 -0.9769592 3.560745 
1 1 1   12   16   19 o   72.327   3.1372   54.040   2.9185   50.597   8.3739   54.515   3.1137   70.856   5.9091   73.798   2.1096 -2.941612 6.274333 
1 1 1   12   16   20 o  114.345   1.4928  130.412   3.3227  132.952   5.3780  128.844   4.2257  115.228   2.3336  113.462   1.8622 1.766342 2.985564 
1 1 1   12   16   21 o  113.535   1.5782  129.305   3.5768  123.789   5.1470  134.456   4.9741  111.184   2.3146  115.886   2.1461 -4.702385 3.156466 
1 1 1   12   16   22 o   94.935   1.8278   90.365   3.4675   87.600   4.9542   93.021   4.8549   93.506   2.6491   96.365   2.5190 -2.858559 3.655606 
1 1 1   12   16   23 o  156.508   1.6202  245.359   5.0606  245.741   6.9369  244.926   7.3991  156.646   2.2142  156.370   2.3659 0.2761841 3.240396 
1 1 1   12   16   24 o   34.714   4.1142   12.411   2.7469   12.156   4.2431   12.595   3.6041   34.090   6.4579   35.338   5.0993 -1.248135 8.228476 
1 1 1   12   16   25 o  162.579   1.5609  264.968   5.0641  261.588   7.3860  267.967   6.9566  161.590   2.2854  163.568   2.1265 -1.978241 3.121728 
1 1 1   12   16   26 f   86.473   2.0292   74.930   3.4519   75.210   5.3966   74.736   4.4907   86.590   3.1162   86.357   2.6001 0.2326736 4.058476 
1 1 1   12   16   27 o   89.060   1.9707   78.897   3.4635   83.602   5.4187   75.647   4.5034   91.267   2.9686   86.854   2.5925 4.413010 3.941310 
1 1 1   12   16   28 o  111.737   2.0620  124.755   4.3317  126.934   7.5758  123.696   5.2799  112.390   3.3703  111.083   2.3765 1.306320 4.123957 
1 1 1   12   16   29 o   56.426   2.8714   32.112   3.2358   32.554   4.4767   31.629   4.6825   56.846   3.9376   56.006   4.1803 0.8392181 5.742800 
1 1 1   12   16   30 o   19.065   5.3682   1.4461   3.2189  -1.1788   4.5437   4.0908   4.5609   16.241   7.1653   21.889   7.9956 -5.647610 10.73643 
1 1 1   12   16   31 f   60.100   2.7142   36.701   3.2292   34.039   4.8167   38.874   4.3520   58.064   4.1477   62.136   3.5020 -4.071590 5.428418 
1 1 1   12   16   32 o   95.768   2.4423   93.353   4.6072   98.539   6.1174   86.555   7.0032   98.948   3.0912   92.589   3.7819 6.359459 4.884504 
1 1 1   12   16   33 o   43.181   3.9277   18.883   3.3235   20.388   5.3368   17.930   4.2477   44.475   5.9997   41.886   5.0705 2.588867 7.855345 
1 1 1   12   16   34 o   70.629   2.4528   50.372   3.4577   51.596   5.0777   49.315   4.7217   71.407   3.5554   69.850   3.3798 1.556664 4.905552 
1 1 1   12   16   35 o   63.925   2.6490   41.632   3.3727   39.329   4.9089   43.692   4.6417   62.192   3.9466   65.659   3.5347 -3.466927 5.298086 
1 1 1   12   16   36 f   28.972   5.3591   9.4950   3.1490   8.1754   4.7906   10.499   4.1785   27.095   8.1674   30.849   6.9407 -3.754498 10.71823 
1 1 1   12   16   37 f   23.944   5.5728   6.1822   3.0994   5.4182   4.7447   6.7509   4.0935   23.121   8.1835   24.767   7.5667 -1.646049 11.14563 
1 1 1   12   16   38 o   58.969   2.9517   36.050   3.4280   33.586   5.2147   37.925   4.5491   57.021   4.5726   60.917   3.7339 -3.896172 5.903435 
1 1 1   12   16   39 o   20.723   5.4143   3.1094   3.4650   7.4668   4.5500  -2.9065   5.3462   25.613   8.0087   15.834   7.2883 9.779480 10.82855 
1 1 1   12   16   40 o   40.087   6.4306   19.581   5.0497   17.084   7.0482   22.215   7.2383   37.071   9.4709   43.103   8.7015 -6.031921 12.86130 
1 1 1   12   16   41 o   30.621   6.1745   11.814   3.9428   12.812   4.8283   9.8176   6.8307   33.099   7.4706   28.142   9.8329 4.957182 12.34893 
1 1 1   12   16   42 f   21.380   8.4901   0.0000   0.0000  ?   ?    4.4744   5.4096  ?   ?    21.380   8.4901      ?      ? 
1 1 1   12   16   43 o   19.107   8.6666   0.0000   0.0000  ?   ?   -0.0543   7.1474  ?   ?    19.107   8.6666      ?      ? 
1 1 1   12   16   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   16   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17    0 o   86.567   2.4918   74.679   4.2221   71.881   5.4346   78.939   6.7059   84.571   3.2232   88.564   3.8010 0.000000 0.000000 
1 1 1   12   17    1 o   99.389   1.8221   97.791   3.5080   94.714   4.4077  103.109   5.7940   97.289   2.2653  101.490   2.8545 -4.200600 3.644114 
1 1 1   12   17    2 o  139.952   1.5808  195.816   4.4156  198.686   6.4750  193.320   6.0371  140.908   2.2976  138.997   2.1716 1.910446 3.161504 
1 1 1   12   17    3 o  235.026   1.5902  552.931   7.2960  551.864   11.657  553.617   9.3546  234.822   2.4822  235.229   1.9884 -0.4070435 3.180403 
1 1 1   12   17    4 o  127.252   1.5190  162.947   3.7827  157.453   5.9501  166.674   4.9005  125.432   2.3718  129.071   1.8984 -3.638504 3.038004 
1 1 1   12   17    5 o   80.235   2.1525   69.421   2.8588   55.590   5.7422   73.979   3.2963   74.480   3.8548   85.989   1.9167 -11.50829 4.305062 
1 1 1   12   17    6 o  125.646   1.6763  155.724   3.5839  162.341   7.4323  153.719   4.0909  127.334   2.9184  123.959   1.6501 3.374992 3.352618 
1 1 1   12   17    7 o  226.538   1.7626  512.297   6.8848  516.391   13.888  510.963   7.9275  227.082   3.0579  225.992   1.7539 1.089905 3.525229 
1 1 1   12   17    8 o  206.839   1.7178  432.453   6.1613  419.689   12.206  436.819   7.1374  204.723   2.9810  208.955   1.7079 -4.232178 3.435590 
1 1 1   12   17    9 o  180.112   1.6653  323.184   5.1635  327.641   10.455  321.746   5.9382  180.890   2.8899  179.334   1.6556 1.556061 3.330578 
1 1 1   12   17   10 o  186.455   1.8514  350.631   6.6986  336.990   10.767  359.245   8.5562  183.448   2.9345  189.461   2.2580 -6.013214 3.702722 
1 1 1   12   17   11 o  128.304   1.7984  167.359   3.9373  159.861   7.9549  169.792   4.5313  126.335   3.1484  130.272   1.7392 -3.937195 3.596776 
1 1 1   12   17   12 o  126.620   1.7879  159.693   3.9899  162.212   7.7995  158.799   4.6435  127.261   3.0644  125.979   1.8430 1.281555 3.575893 
1 1 1   12   17   13 o   70.233   2.5318   49.121   3.0675   50.083   6.1990   48.809   3.5300   70.644   4.3875   69.822   2.5278 0.8219910 5.063581 
1 1 1   12   17   14 o  116.186   1.7983  135.965   3.4349  133.754   7.3709  136.579   3.8821  115.536   3.1899  116.835   1.6614 -1.299049 3.596587 
1 1 1   12   17   15 o  102.518   1.9524  104.854   3.1527  105.922   7.2125  104.602   3.5053  102.791   3.5083  102.245   1.7142 0.5460587 3.904720 
1 1 1   12   17   16 o  159.378   1.7558  252.739   4.5608  257.078   9.9867  251.595   5.1267  160.180   3.1173  158.576   1.6165 1.604233 3.511513 
1 1 1   12   17   17 o  118.383   2.2823  139.950   3.8390  141.152   9.9897  139.741   4.1584  118.592   4.2118  118.175   1.7594 0.4173203 4.564502 
1 1 1   12   17   18 o   69.114   3.4630   50.749   2.9102   44.644   8.7557   51.507   3.0856   66.497   6.5836   71.732   2.1508 -5.234848 6.925971 
1 1 1   12   17   19 o   80.970   2.1162   67.309   2.9401   62.571   5.8484   68.911   3.4011   78.970   3.7029   82.971   2.0496 -4.000458 4.232315 
1 1 1   12   17   20 o   93.571   2.3804   87.129   3.2795   88.818   8.1903   86.806   3.5789   94.015   4.3559   93.126   1.9216 0.8894196 4.760863 
1 1 1   12   17   21 o  110.112   1.5056  122.130   3.2524  117.446   5.0706  125.405   4.2393  108.293   2.3412  111.930   1.8937 -3.637199 3.011162 
1 1 1   12   17   22 o  108.191   1.6430  116.536   3.5316  123.102   5.3664  111.519   4.6905  110.856   2.4204  105.526   2.2224 5.330185 3.285967 
1 1 1   12   17   23 o  130.973   1.6712  171.725   4.3750  168.505   6.0616  175.226   6.3209  129.695   2.3369  132.251   2.3897 -2.555984 3.342401 
1 1 1   12   17   24 o   42.031   3.4247   17.708   2.8517   18.538   4.3833   17.099   3.7550   42.860   5.1135   41.202   4.5569 1.658073 6.849327 
1 1 1   12   17   25 o  131.479   1.6028  173.518   4.1900  169.579   6.2348  176.762   5.6582  130.103   2.3961  132.855   2.1295 -2.752380 3.205627 
1 1 1   12   17   26 o   24.390   5.2908   5.9770   2.8038   7.0163   4.3086   5.2137   3.6927   26.010   7.7266   22.770   7.2297 3.239260 10.58156 
1 1 1   12   17   27 o   69.196   2.3432   48.590   3.1960   44.854   4.8407   51.478   4.2553   66.782   3.6242   71.610   2.9711 -4.828285 4.686439 
1 1 1   12   17   28 o  115.391   1.7718  133.732   4.0547  131.952   6.1228  135.122   5.4112  114.684   2.6694  116.098   2.3305 -1.414314 3.543569 
1 1 1   12   17   29 o   56.727   3.3559   32.353   3.7964   35.620   5.6133   29.598   5.1539   59.354   4.7287   54.100   4.7632 5.253574 6.711824 
1 1 1   12   17   30 o   77.583   2.7556   62.972   3.8636   55.138   6.9597   66.462   4.6451   73.819   4.7140   81.347   2.8551 -7.528694 5.511259 
1 1 1   12   17   31 o   97.470   2.0493   95.521   3.9939   93.676   5.6735   97.334   5.6234   96.530   2.9387   98.411   2.8571 -1.880875 4.098652 
1 1 1   12   17   32 o   78.888   2.6345   63.554   3.8755   61.064   6.7784   64.763   4.7238   77.571   4.3691   80.206   2.9448 -2.634857 5.268906 
1 1 1   12   17   33 o   94.948   2.3220   90.571   4.3197   88.822   5.5518   93.254   6.8768   93.878   2.9569   96.018   3.5810 -2.139534 4.644006 
1 1 1   12   17   34 o   29.969   5.0486   9.6894   2.9713   10.972   4.5011   8.6985   3.9557   31.695   7.2540   28.242   7.0238 3.452444 10.09722 
1 1 1   12   17   35 o   27.822   5.0758   8.5028   2.8350   8.6153   4.2319   8.4113   3.8185   27.944   7.4385   27.699   6.9083 0.2441521 10.15168 
1 1 1   12   17   36 o   43.598   3.5356   19.641   3.0709   19.912   4.5600   19.417   4.1541   43.812   5.2040   43.384   4.7875 0.4276047 7.071189 
1 1 1   12   17   37 o   27.903   5.2521   9.1541   3.1606   5.0214   4.8979   12.103   4.1373   22.599   8.2827   33.206   6.4603 -10.60770 10.50421 
1 1 1   12   17   38 o   42.037   3.8093   18.795   3.1466   15.790   4.6090   21.418   4.3063   38.624   5.9666   45.451   4.7373 -6.826935 7.618559 
1 1 1   12   17   39 o   47.037   4.4534   21.932   4.0087   16.656   4.9028   32.572   6.9627   39.252   6.2453   54.822   6.3503 -15.56991 8.906739 
1 1 1   12   17   40 o   62.048   4.3427   41.816   5.3433   48.937   7.7226   35.277   7.4007   67.438   5.7257   56.658   6.5310 10.77987 8.685472 
1 1 1   12   17   41 f   16.829   7.8988   0.0000   0.0000  ?   ?   -4.3246   6.7997  ?   ?    16.829   7.8988      ?      ? 
1 1 1   12   17   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   18    0 o   64.492   3.0886   42.410   3.9142   43.942   5.2757   40.534   5.8381   65.882   4.0352   63.102   4.6771 0.000000 0.000000 
1 1 1   12   18    1 o  296.275   1.9189  879.162   11.197  881.175   14.624  876.309   17.408  296.713   2.4643  295.836   2.9421 0.8767090 3.837779 
1 1 1   12   18    2 o  161.470   1.5541  260.913   5.0081  260.912   7.3263  260.914   6.8615  161.466   2.2687  161.474   2.1246 -0.8117676E-02 3.108222 
1 1 1   12   18    3 o  116.010   1.5534  134.211   3.5320  137.012   5.6090  132.371   4.5467  117.002   2.3970  115.019   1.9765 1.982956 3.106766 
1 1 1   12   18    4 o  230.304   1.8092  532.443   7.6493  527.098   13.891  534.768   9.1639  229.426   3.0273  231.182   1.9820 -1.755203 3.618381 
1 1 1   12   18    5 o   63.918   2.0234   40.473   2.4502   42.250   4.2466   39.586   2.9999   64.947   3.2693   62.890   2.3851 2.056988 4.046842 
1 1 1   12   18    6 o  228.999   1.7552  525.256   6.9864  524.211   13.889  525.610   8.0834  228.793   3.0354  229.206   1.7634 -0.4138489 3.510412 
1 1 1   12   18    7 o  180.645   1.6633  323.769   5.1321  332.082   10.542  321.187   5.8753  182.111   2.8945  179.179   1.6395 2.932358 3.326553 
1 1 1   12   18    8 o   21.619   4.4961   5.3113   2.3291  -1.9076   4.9476   7.3664   2.6398   16.596   7.3801   26.643   5.1375 -10.04691 8.992186 
1 1 1   12   18    9 o  231.314   1.8243  535.073   7.4925  536.853   14.432  534.416   8.7664  231.520   3.1168  231.107   1.8966 0.4121399 3.648522 
1 1 1   12   18   10 o   29.946   6.5806   6.3444   2.6415   13.120   9.7870   5.8120   2.7434   36.317   11.794   23.575   5.8409 12.74212 13.16124 
1 1 1   12   18   11 f  169.370   1.7267  289.281   5.0155  283.060   10.122  291.306   5.7743  168.107   3.0104  170.633   1.6920 -2.525803 3.453348 
1 1 1   12   18   12 o   21.741   5.1032   4.3808   2.2024   4.0359   5.1445   4.4582   2.4370   22.753   8.4647   20.729   5.7025 2.024393 10.20635 
1 1 1   12   18   13 o  127.109   1.9492  164.975   4.5411  153.789   8.1385  170.032   5.4722  123.878   3.2849  130.339   2.0992 -6.460663 3.898342 
1 1 1   12   18   14 o  106.524   1.9618  116.643   3.7183  107.031   6.9728  120.462   4.3953  103.337   3.3738  109.711   2.0031 -6.373482 3.923683 
1 1 1   12   18   15 o   98.169   2.6038   97.025   3.7902   96.050   9.3153   97.219   4.1491   97.782   4.7633   98.556   2.1050 -0.7734222 5.207689 
1 1 1   12   18   16 o  171.000   2.1984  297.464   6.3137  284.753   13.056  301.345   7.2132  168.485   3.8744  173.515   2.0786 -5.030441 4.396787 
1 1 1   12   18   17 o   83.458   2.4037   68.366   3.6072   73.185   6.9131   66.564   4.2285   85.391   4.0479   81.525   2.5934 3.866371 4.807373 
1 1 1   12   18   18 o   89.113   2.0816   80.224   3.5427   77.368   5.9178   81.820   4.4227   87.838   3.3686   90.389   2.4465 -2.550995 4.163280 
1 1 1   12   18   19 o   37.342   4.4134   14.421   3.0320   14.002   5.1743   14.640   3.7416   36.540   7.3388   38.145   4.9045 -1.605476 8.826735 
1 1 1   12   18   20 o   39.061   5.0423   14.078   3.3404   19.308   7.0490   12.564   3.7933   42.812   8.5349   35.310   5.3714 7.501858 10.08453 
1 1 1   12   18   21 o  136.022   1.6719  185.381   4.0612  185.183   7.7424  185.456   4.7701  135.922   2.8481  136.121   1.7521 -0.1994476 3.343892 
1 1 1   12   18   22 o  140.528   1.5076  197.877   4.2282  196.021   6.1673  199.523   5.8081  139.899   2.2042  141.157   2.0573 -1.258347 3.015122 
1 1 1   12   18   23 o  152.919   1.5092  234.309   4.6129  231.018   6.6140  237.427   6.4370  151.868   2.1776  153.970   2.0903 -2.102173 3.018483 
1 1 1   12   18   24 o  115.654   1.6116  134.042   3.7182  133.208   5.4486  134.769   5.0866  115.310   2.3626  115.998   2.1925 -0.6881485 3.223189 
1 1 1   12   18   25 o  126.032   1.6680  158.923   4.1573  160.635   6.3909  157.668   5.4736  126.602   2.5240  125.463   2.1814 1.139549 3.336020 
1 1 1   12   18   26 o   68.551   2.4586   47.725   3.2703   45.149   5.2317   49.378   4.1898   66.970   3.9060   70.132   2.9871 -3.162354 4.917251 
1 1 1   12   18   27 o   49.564   3.0218   24.803   2.9798   24.353   4.4239   25.178   4.0316   49.129   4.5023   49.998   4.0318 -0.8692207 6.043663 
1 1 1   12   18   28 o   55.189   2.9391   30.677   3.2418   29.162   4.5021   32.309   4.6717   53.772   4.1863   56.606   4.1265 -2.834415 5.878177 
1 1 1   12   18   29 f   52.376   3.1101   27.318   3.2056   29.827   5.0895   25.668   4.1271   54.307   4.6858   50.446   4.0906 3.861298 6.220156 
1 1 1   12   18   30 o   39.362   4.2372   17.248   3.0134   10.550   4.5134   22.635   4.0477   31.397   7.3164   47.327   4.2763 -15.92986 8.474423 
1 1 1   12   18   31 o   18.060   5.8760  -1.7276   3.7817  -9.6303   10.004  -0.4101   4.0848   20.190   9.5027   15.931   6.9142 4.258691 11.75194 
1 1 1   12   18   32 o   98.968   1.8875   98.528   3.7036   98.753   5.6225   98.357   4.9224   99.028   2.8389   98.909   2.4883 0.1189270 3.775043 
1 1 1   12   18   33 o   35.936   4.4126   14.120   2.9901   10.808   4.5255   16.686   3.9835   31.492   7.3181   40.381   4.9325 -8.888763 8.825184 
1 1 1   12   18   34 o  108.162   2.0935  118.068   4.4858  117.826   5.9465  118.387   6.8332  108.104   2.7504  108.221   3.1570 -0.1170120 4.187052 
1 1 1   12   18   35 f   32.053   5.2729   10.887   3.3333   7.5388   4.3079   15.884   5.2622   26.097   7.7203   38.010   7.1840 -11.91303 10.54578 
1 1 1   12   18   36 o   59.334   2.6593   35.975   3.1470   35.302   4.5987   36.566   4.3158   58.762   3.9130   59.905   3.6022 -1.142799 5.318545 
1 1 1   12   18   37 o   28.575   5.2934   9.3891   3.0788   7.6580   4.7651   10.630   4.0339   26.154   8.1994   30.996   6.6971 -4.842932 10.58685 
1 1 1   12   18   38 o   38.348   4.5547   16.231   3.3577   13.438   4.8354   18.831   4.6660   34.486   7.2410   42.211   5.5271 -7.724117 9.109383 
1 1 1   12   18   39 o   18.639   5.8605  -1.0274   4.5463  -4.6659   6.5463   2.3623   6.3185   16.516   7.7518   20.762   8.7917 -4.245586 11.72106 
1 1 1   12   18   40 o   46.377   5.5790   24.802   5.0182   29.232   7.3445   20.923   6.8726   50.986   7.2025   41.769   8.5220 9.217537 11.15800 
1 1 1   12   18   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   18   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   18   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   18   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19    0 f  265.411   3.0096  698.724   14.597  723.811   26.986  688.350   17.354  268.632   5.0268  262.190   3.3107 0.000000 0.000000 
1 1 1   12   19    1 o   47.398   2.5967   22.787   2.4314   19.890   3.5689   25.297   3.3215   44.542   4.0062   50.253   3.3048 -5.711334 5.193426 
1 1 1   12   19    2 o  242.589   1.6908  588.565   8.1088  586.041   10.676  592.006   12.466  241.991   2.2059  243.187   2.5630 -1.196136 3.381576 
1 1 1   12   19    3 o  122.720   1.5200  151.989   3.6843  141.464   5.5562  160.249   4.9221  118.888   2.3367  126.552   1.9447 -7.664513 3.040099 
1 1 1   12   19    4 o  162.520   1.4363  263.679   4.5808  267.488   7.2355  261.131   5.9179  163.488   2.2129  161.553   1.8316 1.934769 2.872513 
1 1 1   12   19    5 o   65.896   2.1602   43.788   2.8131   41.326   4.2527   45.703   3.7510   64.229   3.3106   67.563   2.7759 -3.333794 4.320385 
1 1 1   12   19    6 o  160.785   1.7633  259.697   5.4448  255.448   9.0300  262.124   6.8250  159.725   2.8267  161.845   2.1085 -2.119797 3.526507 
1 1 1   12   19    7 f   62.353   2.4578   36.236   2.7282   44.999   5.4815   33.351   3.1454   66.990   4.0913   57.715   2.7249 9.274189 4.915688 
1 1 1   12   19    8 o  279.600   2.0431  780.194   10.571  789.911   19.031  775.859   12.713  280.780   3.3890  278.419   2.2830 2.360718 4.086272 
1 1 1   12   19    9 f  118.398   1.8085  139.463   3.5498  141.925   7.5937  138.774   4.0155  119.024   3.1900  117.772   1.7048 1.252083 3.616966 
1 1 1   12   19   10 o  220.649   2.5598  497.206   7.2467  476.213   20.988  500.048   7.7216  217.743   4.8195  223.554   1.7270 -5.810898 5.119555 
1 1 1   12   19   11 o  117.535   1.8405  139.197   3.7841  136.537   7.4175  140.133   4.3997  116.732   3.1771  118.337   1.8590 -1.605072 3.681027 
1 1 1   12   19   12 o  131.647   1.8107  176.020   4.2159  168.205   8.0696  178.953   4.9443  129.567   3.1141  133.727   1.8486 -4.160004 3.621444 
1 1 1   12   19   13 o  145.838   2.0765  212.828   4.5192  213.399   11.057  212.714   4.9516  145.871   3.7901  145.805   1.6980 0.6626892E-01 4.153091 
1 1 1   12   19   14 o  240.481   2.3404  581.748   7.9956  576.521   20.719  582.662   8.6669  239.657   4.3227  241.305   1.7958 -1.648407 4.680851 
1 1 1   12   19   15 o  128.261   1.8248  165.426   3.7846  163.570   8.3169  165.911   4.2501  127.752   3.2551  128.769   1.6503 -1.017418 3.649550 
1 1 1   12   19   16 o   91.996   2.0237   83.787   2.9775   86.472   6.7108   83.129   3.3224   92.852   3.6137   91.141   1.8227 1.710991 4.047372 
1 1 1   12   19   17 o  192.096   1.7739  370.784   5.8734  367.196   11.800  371.966   6.7718  191.400   3.0826  192.791   1.7563 -1.391068 3.547825 
1 1 1   12   19   18 o   88.125   2.1260   76.278   2.8326   80.249   6.8980   75.473   3.1065   89.411   3.8575   86.840   1.7887 2.571381 4.252001 
1 1 1   12   19   19 o  155.686   1.6418  243.028   4.5380  242.075   8.7261  243.382   5.3129  155.424   2.8072  155.947   1.7034 -0.5223083 3.283587 
1 1 1   12   19   20 o   89.702   2.6739   82.436   3.1661   78.621   8.8582   82.995   3.3900   88.347   5.0133   91.056   1.8615 -2.708336 5.347713 
1 1 1   12   19   21 o  125.305   1.9729  155.040   3.9072  161.279   8.9615  153.575   4.3416  126.744   3.5353  123.865   1.7525 2.879158 3.945818 
1 1 1   12   19   22 o   41.290   3.7158   15.128   2.6108   21.378   5.7553   13.509   2.9295   45.927   6.2657   36.653   3.9963 9.273117 7.431657 
1 1 1   12   19   23 o   26.887   4.8544   7.5639   2.7329   10.738   3.8917   4.4753   3.8387   32.023   6.3008   21.750   7.3865 10.27291 9.708736 
1 1 1   12   19   24 o  127.334   1.5825  162.508   4.0205  160.904   5.8783  163.919   5.5111  126.735   2.3191  127.933   2.1539 -1.197769 3.165053 
1 1 1   12   19   25 o  120.812   1.6505  146.536   3.9800  141.643   5.7525  151.028   5.5122  118.864   2.4198  122.760   2.2451 -3.896149 3.300904 
1 1 1   12   19   26 o  102.456   1.8197  105.341   3.7258  100.804   5.2802  109.840   5.2580  100.251   2.6335  104.661   2.5119 -4.410789 3.639389 
1 1 1   12   19   27 o   87.466   1.9288   77.153   3.3474   73.394   4.9884   80.232   4.5147   85.496   2.9174   89.436   2.5240 -3.939476 3.857657 
1 1 1   12   19   28 f   69.579   2.4175   48.573   3.3588   50.886   4.9241   46.560   4.5932   71.119   3.4619   68.039   3.3754 3.080307 4.835098 
1 1 1   12   19   29 o   90.948   2.2881   82.359   3.8553   85.418   6.9630   81.006   4.6297   92.058   3.7818   89.839   2.5767 2.219673 4.576177 
1 1 1   12   19   30 o   14.199   4.4388  -4.2766   2.7628   2.0183   4.1796  -9.1615   3.6819   18.696   7.4507   9.7019   4.8268 8.994586 8.877535 
1 1 1   12   19   31 o   44.427   3.7638   20.729   3.2472   17.138   4.9292   23.482   4.3160   40.792   6.0419   48.062   4.4901 -7.269951 7.527652 
1 1 1   12   19   32 o   16.865   4.9774   0.5291   2.8156   2.2308   4.2263  -0.8289   3.7755   18.885   7.5027   14.845   6.5429 4.039186 9.954851 
1 1 1   12   19   33 o   54.629   3.2944   29.698   3.2995   32.624   6.1402   28.510   3.9124   56.242   5.4587   53.016   3.6898 3.226276 6.588811 
1 1 1   12   19   34 o   24.584   5.2099   6.3396   2.7938   8.5035   4.2299   4.6651   3.7210   27.727   7.4623   21.441   7.2723 6.285734 10.41980 
1 1 1   12   19   35 o   47.988   3.2152   23.498   3.0716   25.629   4.6240   21.816   4.1091   49.894   4.6338   46.082   4.4584 3.812130 6.430404 
1 1 1   12   19   36 o   29.787   5.7189   10.147   3.4608   10.164   4.5004   10.123   5.4139   29.966   7.5158   29.609   8.6218 0.3574219 11.43781 
1 1 1   12   19   37 o   32.756   4.9650   11.508   3.2423   16.577   4.9284   7.6385   4.3053   39.459   6.2449   26.052   7.7205 13.40701 9.929975 
1 1 1   12   19   38 o   36.670   5.7545   15.951   3.9935   14.236   6.9030   16.814   4.8961   33.888   9.6930   39.451   6.2052 -5.563446 11.50905 
1 1 1   12   19   39 o   36.836   6.2135   16.708   4.4712   15.191   7.0789   17.716   5.7674   34.608   9.7892   39.063   7.6550 -4.454926 12.42692 
1 1 1   12   19   40 o   34.462   11.912   17.181   10.002   17.181   10.002  ?   ?    34.462   11.912  ?   ?       ?      ? 
1 1 1   12   19   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20    0 o  326.435   3.8120  1069.98   24.847  1039.01   35.611  1099.36   34.685  321.796   5.5368  331.074   5.2412 0.000000 0.000000 
1 1 1   12   20    1 o  157.915   1.5902  249.568   5.0221  247.152   7.0827  252.011   7.1220  157.146   2.2535  158.684   2.2441 -1.537766 3.180312 
1 1 1   12   20    2 o  217.196   1.8763  472.733   8.0038  474.694   10.393  469.874   12.548  217.774   2.3861  216.618   2.8963 1.155960 3.752605 
1 1 1   12   20    3 o  186.796   1.6033  349.193   5.9893  351.041   8.5446  347.407   8.3975  187.281   2.2812  186.311   2.2536 0.9699707 3.206688 
1 1 1   12   20    4 f  172.870   1.5571  297.833   5.3655  313.737   7.9910  284.778   7.2402  177.051   2.2567  168.689   2.1460 8.362228 3.114185 
1 1 1   12   20    5 o  171.788   1.5946  295.485   5.4764  303.045   7.7112  287.792   7.7789  174.009   2.2158  169.568   2.2938 4.440948 3.189183 
1 1 1   12   20    6 o  165.711   1.6405  276.975   4.8579  270.147   9.1957  279.618   5.7215  164.247   2.7993  167.174   1.7112 -2.927231 3.280944 
1 1 1   12   20    7 o   44.858   3.2424   18.137   2.4063   24.010   5.4667   16.726   2.6799   48.858   5.5944   40.857   3.2796 8.001530 6.484842 
1 1 1   12   20    8 f   68.971   2.2976   48.016   2.5272   47.090   5.6451   48.248   2.8262   68.510   4.1199   69.433   2.0352 -0.9232101 4.595206 
1 1 1   12   20    9 o   84.175   2.0599   70.553   2.7366   71.662   6.2525   70.291   3.0435   84.539   3.6980   83.812   1.8157 0.7265396 4.119718 
1 1 1   12   20   10 o  122.589   2.6454  138.568   4.0601  166.872   12.784  135.393   4.2817  128.860   4.9604  116.319   1.8405 12.54125 5.290820 
1 1 1   12   20   11 o   72.775   2.5825   50.928   2.6099   56.185   7.1342   50.116   2.8043   74.785   4.7698   70.765   1.9814 4.020561 5.164995 
1 1 1   12   20   12 o   98.620   2.2741   89.879   2.9737  107.950   8.7587   87.524   3.1615  103.713   4.2226   93.528   1.6901 10.18562 4.548269 
1 1 1   12   20   13 o   16.920   5.0323  -1.3374   2.4410   3.8746   5.4697  -2.6337   2.7277   22.959   8.6863   10.882   5.0839 12.07716 10.06467 
1 1 1   12   20   14 o  155.560   1.8378  241.411   5.1779  244.549   9.6785  240.153   6.1286  156.217   3.0978  154.903   1.9782 1.314713 3.675537 
1 1 1   12   20   15 o  125.376   1.9586  157.163   4.4434  158.207   8.3055  156.744   5.2593  125.619   3.3058  125.132   2.1015 0.4865799 3.917237 
1 1 1   12   20   16 o  152.074   1.7732  235.912   4.2727  224.624   9.5545  238.733   4.7769  149.684   3.1916  154.464   1.5463 -4.779541 3.546416 
1 1 1   12   20   17 o  168.009   1.7699  282.996   4.7377  282.279   10.643  283.173   5.2908  167.794   3.1713  168.224   1.5726 -0.4299469 3.539794 
1 1 1   12   20   18 o   91.205   2.1704   81.495   2.8078   86.116   7.4055   80.720   3.0343   92.600   3.9987   89.810   1.6893 2.789886 4.340881 
1 1 1   12   20   19 o  162.331   1.7975  261.908   4.6188  267.469   10.526  260.582   5.1401  163.297   3.2230  161.366   1.5927 1.931335 3.595031 
1 1 1   12   20   20 o  135.903   2.1005  193.585   4.2596  172.759   10.110  198.080   4.6968  131.128   3.8551  140.678   1.6693 -9.550705 4.200991 
1 1 1   12   20   21 o  104.656   1.9211  114.021   3.3323  102.273   6.8988  117.596   3.8058  100.927   3.4177  108.384   1.7557 -7.456734 3.842276 
1 1 1   12   20   22 o   88.879   2.3202   80.827   3.8144   75.130   6.7177   83.537   4.6339   86.458   3.8849   91.300   2.5378 -4.841492 4.640351 
1 1 1   12   20   23 o   63.424   2.8472   41.641   3.2788   37.498   5.9110   43.482   3.9406   61.003   4.8449   65.845   2.9923 -4.842579 5.694476 
1 1 1   12   20   24 o   32.525   4.0647   11.896   2.4108   7.6139   3.8266   14.715   3.1044   26.824   7.0428   38.226   4.0605 -11.40282 8.129495 
1 1 1   12   20   25 o   30.289   5.7564   10.561   3.4987   12.302   4.0970   5.8733   6.7239   34.278   6.2039   26.300   9.6982 7.978540 11.51277 
1 1 1   12   20   26 f   54.541   3.3894   29.747   3.5231   29.030   4.3417   31.130   6.0286   53.673   4.0446   55.409   5.4401 -1.735580 6.778883 
1 1 1   12   20   27 o   75.780   2.1937   57.726   3.3221   57.086   4.7790   58.324   4.6213   75.366   3.1705   76.195   3.0325 -0.8293533 4.387318 
1 1 1   12   20   28 o   86.258   2.1000   74.872   3.5082   74.295   5.7140   75.221   4.4445   85.939   3.3244   86.577   2.5668 -0.6376190 4.200041 
1 1 1   12   20   29 o   75.331   2.3262   58.227   3.3965   52.158   5.3551   62.311   4.3932   71.913   3.7233   78.748   2.7894 -6.834953 4.652308 
1 1 1   12   20   30 o   29.934   4.6838   9.6861   2.7289   8.5718   4.0233   10.636   3.7137   28.193   7.1274   31.676   6.0790 -3.482286 9.367694 
1 1 1   12   20   31 o   85.956   2.0905   74.548   3.5243   74.000   5.5444   74.919   4.5653   85.624   3.2376   86.287   2.6454 -0.6627274 4.180950 
1 1 1   12   20   32 o   73.813   2.1897   55.184   3.2041   53.599   4.8240   56.434   4.2861   72.811   3.3127   74.815   2.8645 -2.003716 4.379408 
1 1 1   12   20   33 o  105.980   1.8029  113.419   3.7972  110.477   5.6573  115.831   5.1225  104.679   2.7022  107.282   2.3874 -2.602592 3.605761 
1 1 1   12   20   34 o   82.437   2.4468   69.539   3.6933   67.956   6.7001   70.230   4.4265   81.479   4.1115   83.394   2.6540 -1.914726 4.893686 
1 1 1   12   20   35 o   41.946   3.4646   18.583   2.8464   15.490   4.2101   21.188   3.8630   38.486   5.4697   45.406   4.2539 -6.920025 6.929170 
1 1 1   12   20   36 o   40.288   5.0826   17.785   3.5638   17.799   6.7397   17.780   4.1989   39.238   8.8056   41.338   5.0788 -2.099995 10.16526 
1 1 1   12   20   37 o   43.740   5.8279   22.434   4.8954   27.874   6.7631   16.447   7.0952   50.688   6.6714   36.792   9.5578 13.89568 11.65584 
1 1 1   12   20   38 o   36.735   8.8601   16.394   6.4437   16.394   6.4437  ?   ?    36.735   8.8601  ?   ?       ?      ? 
1 1 1   12   20   39 o   22.751   9.9998   2.1807   8.7643   2.1807   8.7643  ?   ?    22.751   9.9998  ?   ?       ?      ? 
1 1 1   12   20   40 o   19.201   9.1940  -6.9424   10.009  -6.9424   10.009  ?   ?    19.201   9.1940  ?   ?       ?      ? 
1 1 1   12   20   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   21    0 o  137.439   2.8583  190.555   6.9925  187.697   13.298  191.647   8.2209  136.594   4.8813  138.285   2.9755 0.000000 0.000000 
1 1 1   12   21    1 o  167.243   1.4382  279.866   4.8101  276.196   6.7481  283.656   6.8584  166.128   2.0310  168.357   2.0369 -2.228455 2.876405 
1 1 1   12   21    2 o   82.478   1.8668   68.060   3.0655   67.559   4.1357   68.672   4.5669   82.146   2.5173   82.810   2.7574 -0.6640472 3.733672 
1 1 1   12   21    3 o  236.938   1.5930  558.240   7.3609  578.304   11.899  545.800   9.3689  240.341   2.4754  233.535   2.0059 6.805710 3.186054 
1 1 1   12   21    4 o   20.566   4.8604   3.9641   2.3319   4.4975   3.5670   3.5660   3.0816   21.598   7.1202   19.533   6.6180 2.064777 9.720901 
1 1 1   12   21    5 o  189.110   1.4783  357.114   5.4784  361.973   8.6900  353.909   7.0576  190.159   2.2849  188.060   1.8764 2.098831 2.956663 
1 1 1   12   21    6 o   68.384   1.8734   46.936   2.3800   46.540   4.2320   47.118   2.8783   68.155   3.1047   68.613   2.0975 -0.4577408 3.746826 
1 1 1   12   21    7 o   21.383   4.7714   4.9693   2.2010  -0.0350   5.3059   6.0094   2.4190   18.781   8.0084   23.984   5.1896 -5.202993 9.542884 
1 1 1   12   21    8 o   71.057   2.2400   55.260   2.5106   43.064   5.3421   58.718   2.8443   65.513   4.0771   76.601   1.8566 -11.08787 4.479911 
1 1 1   12   21    9 o  122.269   2.2281  152.152   4.0994  146.228   9.8193  153.403   4.5114  120.724   4.0668  123.815   1.8218 -3.090843 4.456252 
1 1 1   12   21   10 o   28.145   4.2215   0.0000   0.0000  ?   ?    7.9499   2.3763  ?   ?    28.145   4.2215      ?      ? 
1 1 1   12   21   11 o  170.847   1.6798  294.357   4.7653  288.397   10.075  296.075   5.4086  169.670   2.9691  172.025   1.5720 -2.354935 3.359565 
1 1 1   12   21   12 o   68.803   2.7569   49.240   3.3910   43.515   6.2417   51.638   4.0391   65.808   4.7424   71.799   2.8128 -5.990913 5.513795 
1 1 1   12   21   13 o   63.621   2.6648   40.762   2.4574   40.383   6.2114   40.832   2.6757   63.374   4.9006   63.868   2.0947 -0.4943810 5.329529 
1 1 1   12   21   14 o  133.974   1.7858  182.743   3.7606  174.968   8.5105  184.630   4.1921  132.109   3.2210  135.839   1.5430 -3.730240 3.571551 
1 1 1   12   21   15 o  102.937   1.9690  107.728   2.9442  103.904   7.3745  108.453   3.2112  101.764   3.6234  104.109   1.5422 -2.345528 3.937916 
1 1 1   12   21   16 o  193.138   1.7334  373.551   5.5010  373.705   11.863  373.509   6.2089  193.077   3.0720  193.199   1.6069 -0.1216431 3.466846 
1 1 1   12   21   17 o  149.155   1.9969  221.304   5.7170  228.801   9.6102  217.198   7.1123  151.052   3.1811  147.259   2.4149 3.793259 3.993889 
1 1 1   12   21   18 o   98.121   2.3829   97.814   4.5197   91.659   7.2810  101.672   5.7648   95.532   3.8107  100.710   2.8621 -5.177681 4.765851 
1 1 1   12   21   19 o  214.646   2.0660  459.763   8.4106  469.012   14.464  455.038   10.338  216.178   3.3453  213.115   2.4255 3.063034 4.132084 
1 1 1   12   21   20 o  102.880   2.3908  108.662   4.6853   97.902   7.7151  114.950   5.8974   98.685   3.9090  107.074   2.7539 -8.389687 4.781594 
1 1 1   12   21   21 o   49.419   4.3995   25.050   4.2805   22.555   6.4466   27.019   5.7247   47.124   6.8401   51.715   5.5349 -4.590816 8.798918 
1 1 1   12   21   22 o  135.723   2.6808  183.681   7.2491  168.124   9.7593  202.830   10.827  129.363   3.7720  142.083   3.8102 -12.71976 5.361541 
1 1 1   12   21   23 o   66.581   2.6206   44.709   2.8148   44.375   6.2050   44.795   3.1585   66.311   4.6787   66.851   2.3623 -0.5402069 5.241270 
1 1 1   12   21   24 o   99.838   1.9959   98.397   3.4511  103.277   6.9809   96.819   3.9702  101.366   3.4434   98.310   2.0192 3.056030 3.991800 
1 1 1   12   21   25 o   25.728   4.6672   7.7324   3.0121  -2.6499   5.6337   11.888   3.5643   17.191   7.7512   34.265   5.2011 -17.07392 9.334478 
1 1 1   12   21   26 o   96.332   1.6588   94.373   3.0925   87.503   4.9517   98.767   3.9598   93.380   2.6514   99.283   1.9942 -5.903358 3.317593 
1 1 1   12   21   27 o   55.301   2.8385   30.718   3.1277   34.714   4.5709   27.199   4.2890   58.684   3.8945   51.919   4.1305 6.764595 5.676950 
1 1 1   12   21   28 o   18.577   5.0555  -0.0607   3.3859   5.8009   4.2811  -9.8512   5.5329   23.966   7.8005   13.189   6.4329 10.77664 10.11090 
1 1 1   12   21   29 o   82.856   1.9529   69.500   3.2105   64.333   4.7367   73.892   4.3665   79.953   2.9621   85.759   2.5458 -5.805588 3.905804 
1 1 1   12   21   30 o   74.864   2.2494   55.963   3.3459   61.590   5.1008   51.713   4.4330   78.116   3.2649   71.612   3.0951 6.503319 4.498785 
1 1 1   12   21   31 o   39.964   3.8435   17.536   2.8092   12.560   4.3129   21.202   3.7022   34.239   6.5325   45.688   4.0516 -11.44925 7.686918 
1 1 1   12   21   32 o   68.343   2.2802   46.945   3.0730   48.917   4.8035   45.579   3.9983   69.494   3.4561   67.192   2.9753 2.301689 4.560358 
1 1 1   12   21   33 o   24.002   3.9136   2.8539   2.6670   14.209   4.2220  -4.6852   3.4403   36.886   5.7231   11.118   5.3395 25.76846 7.827117 
1 1 1   12   21   34 o   45.693   3.0553   21.604   2.7586   20.013   4.1376   22.878   3.7014   44.060   4.6954   47.325   3.9105 -3.265587 6.110608 
1 1 1   12   21   35 f   31.221   5.6172   11.010   3.3950   11.377   5.8005   10.818   4.1872   31.262   8.8673   31.179   6.8982 0.8299255E-01 11.23450 
1 1 1   12   21   36 o   26.401   6.2168   6.7549   3.5521   11.313   6.7474   5.0073   4.1778   30.829   9.7712   21.974   7.6888 8.854689 12.43362 
1 1 1   12   21   37 o   24.033   6.5516   4.9392   4.7171   9.6199   6.8212   0.6494   6.5302   28.292   9.8317   19.774   8.6619 8.517754 13.10312 
1 1 1   12   21   38 o   23.864   10.855   0.2279   11.372   0.2279   11.372  ?   ?    23.864   10.855  ?   ?       ?      ? 
1 1 1   12   21   39 o   25.952   11.088   6.4263   10.206   6.4263   10.206  ?   ?    25.952   11.088  ?   ?       ?      ? 
1 1 1   12   21   40 o   30.906   11.738   14.479   10.020   14.479   10.020  ?   ?    30.906   11.738  ?   ?       ?      ? 
1 1 1   12   21   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   21   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   21   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   22    0 o  360.665   3.6296  1298.73   24.106  1321.19   43.783  1288.95   28.876  362.669   6.0400  358.661   4.0267 0.000000 0.000000 
1 1 1   12   22    1 f  218.327   1.5091  477.109   6.5893  476.042   9.3461  478.163   9.2915  218.083   2.1428  218.570   2.1255 -0.4870453 3.018167 
1 1 1   12   22    2 o  201.533   1.5997  406.688   6.3778  407.357   8.4263  405.791   9.7589  201.742   2.0884  201.324   2.4237 0.4187622 3.199313 
1 1 1   12   22    3 o  145.744   1.5116  212.464   4.3832  214.020   6.5524  211.204   5.8968  146.220   2.2406  145.268   2.0296 0.9517670 3.023191 
1 1 1   12   22    4 o  221.986   1.5654  490.209   6.7703  506.579   10.966  480.127   8.6062  224.938   2.4377  219.033   1.9646 5.905609 3.130777 
1 1 1   12   22    5 o  119.995   1.5894  143.665   3.6636  145.815   6.1210  142.465   4.5732  120.675   2.5361  119.314   1.9164 1.361092 3.178786 
1 1 1   12   22    6 o  313.847   2.0085  988.352   11.234  982.724   21.461  990.476   13.184  313.114   3.4271  314.579   2.0955 -1.464874 4.016973 
1 1 1   12   22    7 o  108.636   2.1387  120.367   3.2989  115.222   8.4801  121.284   3.5809  107.173   3.9562  110.100   1.6262 -2.926697 4.277442 
1 1 1   12   22    8 o  229.094   1.7852  527.980   7.0017  520.749   14.195  530.306   8.0490  227.976   3.1132  230.213   1.7482 -2.236618 3.570423 
1 1 1   12   22    9 o  120.022   1.8845  145.616   4.0426  141.240   7.6384  147.318   4.7646  118.718   3.2171  121.326   1.9635 -2.608879 3.768947 
1 1 1   12   22   10 o  232.614   2.6329  553.625   8.2964  527.932   22.527  557.656   8.9237  229.171   4.9148  236.057   1.8902 -6.885330 5.265740 
1 1 1   12   22   11 f   78.929   2.4349   66.201   3.2709   55.278   6.3886   70.081   3.8079   74.192   4.3054   83.665   2.2757 -9.472672 4.869843 
1 1 1   12   22   12 o   70.302   2.5158   51.677   2.6336   46.452   6.2790   52.792   2.9011   67.981   4.6182   72.623   1.9974 -4.642067 5.031609 
1 1 1   12   22   13 o  160.956   1.7107  260.299   4.4059  258.029   9.8258  260.871   4.9293  160.444   3.0621  161.468   1.5264 -1.023575 3.421427 
1 1 1   12   22   14 o  105.103   2.2452  112.154   4.5562  105.143   7.3622  116.506   5.8004  102.369   3.5959  107.837   2.6894 -5.468430 4.490406 
1 1 1   12   22   15 o   63.195   3.0899   40.093   3.7720   40.314   6.2029   39.964   4.7516   63.291   4.9002   63.098   3.7652 0.1929665 6.179733 
1 1 1   12   22   16 o   86.002   2.5588   74.741   4.3491   70.599   6.5746   77.964   5.7991   83.841   3.9209   88.162   3.2889 -4.321487 5.117629 
1 1 1   12   22   17 o   36.833   5.3243   13.446   3.6722   17.826   6.2455   11.132   4.5399   41.183   7.8641   32.484   7.1796 8.699730 10.64856 
1 1 1   12   22   18 o  146.455   2.0454  213.380   5.7548  221.130   9.6589  209.115   7.1654  148.447   3.2533  144.462   2.4800 3.984451 4.090786 
1 1 1   12   22   19 o   71.352   3.8013   48.302   4.5013   57.159   9.9410   46.018   5.0485   75.032   6.6245   67.673   3.7301 7.359360 7.602516 
1 1 1   12   22   20 o   94.850   2.5443   91.309   4.6055   87.061   7.6797   93.695   5.7553   93.046   4.1268   96.655   2.9772 -3.609314 5.088685 
1 1 1   12   22   21 o  119.650   2.1931  142.486   4.9778  147.170   8.5808  140.110   6.1111  121.063   3.5440  118.238   2.5842 2.824791 4.386117 
1 1 1   12   22   22 o  156.651   2.1700  246.293   6.6930  246.838   10.429  245.911   8.7272  156.744   3.3268  156.558   2.7872 0.1858673 4.340086 
1 1 1   12   22   23 o  120.461   2.3807  144.477   5.6633  137.859   7.3718  154.009   8.8468  117.163   3.1459  123.759   3.5742 -6.596130 4.761489 
1 1 1   12   22   24 o  133.083   2.1428  177.596   5.6958  182.830   8.3128  172.964   7.8199  134.919   3.0807  131.247   2.9791 3.671783 4.285505 
1 1 1   12   22   25 o   71.999   3.1508   52.798   4.4962   46.182   6.4941   58.890   6.2313   67.572   4.8053   76.426   4.0767 -8.853722 6.301643 
1 1 1   12   22   26 o   86.779   3.3848   75.773   5.8570   82.311   8.6961   70.344   7.9238   90.178   4.8217   83.380   4.7516 6.798080 6.769524 
1 1 1   12   22   27 o   42.505   2.9213   17.451   2.3834   21.075   4.1189   15.627   2.9223   45.638   4.5126   39.373   3.7110 6.264820 5.842548 
1 1 1   12   22   28 o  136.934   1.6749  186.859   4.4704  194.331   7.2416  182.259   5.6823  139.074   2.6035  134.794   2.1078 4.279678 3.349763 
1 1 1   12   22   29 f   41.996   3.2739   18.242   2.7006   14.780   3.8988   21.435   3.7443   38.019   5.1273   45.973   4.0723 -7.953682 6.547745 
1 1 1   12   22   30 o   49.632   4.5024   24.837   3.9657   24.016   4.6129   27.163   7.7633   48.501   4.7555   50.763   7.6467 -2.261620 9.004850 
1 1 1   12   22   31 o   27.001   4.7699   8.0808   2.6179   5.7861   3.8649   10.026   3.5586   23.401   7.3930   30.601   6.0293 -7.199869 9.539826 
1 1 1   12   22   32 o   57.166   2.6683   32.956   2.9830   34.712   4.7970   31.849   3.8091   58.302   4.1139   56.031   3.3991 2.270672 5.336532 
1 1 1   12   22   33 o   17.088   4.7686   1.3939   2.5895  -1.3385   3.7704   3.8332   3.5625   14.226   6.3809   19.950   7.0881 -5.724710 9.537158 
1 1 1   12   22   34 o   19.153   5.5590   2.0663   3.2488   2.4641   5.6455   1.8694   3.9724   20.585   8.4869   17.720   7.1820 2.865402 11.11792 
1 1 1   12   22   35 o   26.029   5.7311   7.5651   3.2530   7.5468   5.2446   7.5765   4.1472   26.072   8.6337   25.986   7.5393 0.8572388E-01 11.46222 
1 1 1   12   22   36 o   27.136   6.9131   8.4075   4.8057   8.6646   6.8974   8.1650   6.6996   27.434   9.8510   26.838   9.7016 0.5958138 13.82616 
1 1 1   12   22   37 o   37.397   7.6350   19.030   7.2575   4.9081   10.947   30.104   9.6940   26.025   11.307   48.769   10.262 -22.74375 15.26990 
1 1 1   12   22   38 o   22.341   10.212  -0.8029   10.294  -0.8029   10.294  ?   ?    22.341   10.212  ?   ?       ?      ? 
1 1 1   12   22   39 o   19.716   9.2773  -4.1325   9.5225  -4.1325   9.5225  ?   ?    19.716   9.2773  ?   ?       ?      ? 
1 1 1   12   22   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   22   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   22   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   23    0 o   23.577   10.162   7.9936   4.8899   7.9936   4.8899   7.9936   4.8899   23.577   10.162   23.577   10.162 0.000000 0.000000 
1 1 1   12   23    1 o  198.195   1.6353  393.010   6.4802  384.521   9.0249  402.046   9.3105  195.988   2.3024  200.402   2.3230 -4.414597 3.270679 
1 1 1   12   23    2 o  182.928   2.0096  334.593   7.3344  343.066   10.811  327.367   9.9834  185.062   2.9209  180.794   2.7610 4.267288 4.019266 
1 1 1   12   23    3 o  140.791   1.5792  198.368   4.4451  190.953   6.2356  206.029   6.3382  138.115   2.2574  143.466   2.2089 -5.351608 3.158369 
1 1 1   12   23    4 o  143.841   1.5880  207.073   4.4818  207.330   7.0602  206.899   5.8003  143.902   2.4531  143.781   2.0171 0.1214294 3.175913 
1 1 1   12   23    5 o   67.935   2.1063   46.158   2.8515   47.108   4.2348   45.371   3.8570   68.569   3.0880   67.301   2.8654 1.267189 4.212650 
1 1 1   12   23    6 o  160.167   1.7623  252.655   5.1439  267.067   9.6124  246.872   6.0892  163.275   2.9436  157.060   1.9385 6.214401 3.524580 
1 1 1   12   23    7 o  183.605   1.7117  340.528   5.5630  331.074   10.682  344.047   6.5165  181.786   2.9380  185.424   1.7572 -3.637634 3.423415 
1 1 1   12   23    8 o  123.206   1.8482  151.957   4.1618  152.208   7.6388  151.851   4.9631  123.241   3.0991  123.172   2.0147 0.6851959E-01 3.696420 
1 1 1   12   23    9 o  122.929   1.7557  149.032   3.5341  155.359   7.7353  147.363   3.9730  124.503   3.1065  121.355   1.6369 3.147614 3.511382 
1 1 1   12   23   10 o   68.104   3.8839   45.528   3.2767   48.271   10.116   45.206   3.4634   69.028   7.3275   67.181   2.5777 1.846603 7.767702 
1 1 1   12   23   11 o   22.578   5.1848   4.4987   2.1044   5.3770   5.5106   4.3488   2.2770   24.731   8.8127   20.424   5.4651 4.306219 10.36968 
1 1 1   12   23   12 o  132.330   1.7534  175.694   3.7660  174.870   8.2480  175.911   4.2330  132.073   3.1225  132.588   1.5963 -0.5153809 3.506889 
1 1 1   12   23   13 o  145.020   2.0901  211.164   6.0258  207.240   8.9840  214.373   8.1242  143.774   3.1244  146.266   2.7772 -2.492630 4.180242 
1 1 1   12   23   14 o   79.226   2.6878   62.486   4.1462   65.310   6.7434   60.770   5.2575   80.620   4.1822   77.833   3.3774 2.787109 5.375666 
1 1 1   12   23   15 o  106.688   2.2231  116.219   4.5866  105.399   7.3071  123.253   5.8919  102.471   3.5654  110.904   2.6563 -8.432129 4.446174 
1 1 1   12   23   16 o   83.910   2.5970   69.866   4.1716   73.596   7.0829   67.885   5.1618   85.557   4.1393   82.264   3.1373 3.292480 5.193925 
1 1 1   12   23   17 o  115.400   2.1924  133.871   4.8728  132.604   8.0408  134.607   6.1259  114.917   3.4985  115.884   2.6431 -0.9669800 4.384730 
1 1 1   12   23   18 o   78.578   2.8081   62.317   4.2046   61.311   7.0928   62.861   5.2209   78.021   4.5454   79.135   3.2987 -1.113899 5.616259 
1 1 1   12   23   19 o   77.506   3.6695   55.205   4.8109   71.031   10.521   51.021   5.4096   83.749   6.2813   71.264   3.7955 12.48536 7.338943 
1 1 1   12   23   20 o  128.205   2.1923  164.211   5.3800  167.307   9.0670  162.529   6.6838  129.074   3.5123  127.336   2.6245 1.737770 4.384547 
1 1 1   12   23   21 o   80.910   3.6108   65.777   5.8231   61.015   7.8513   71.598   8.6811   77.685   5.0533   84.134   5.1591 -6.448349 7.221656 
1 1 1   12   23   22 o   27.647   5.4483   8.0911   3.8606  -1.9837   6.3894   13.884   4.8451   18.976   8.4180   36.319   6.9190 -17.34356 10.89655 
1 1 1   12   23   23 o   68.374   3.2407   47.333   4.2276   46.778   7.1169   47.635   5.2553   67.963   5.2359   68.785   3.8201 -0.8223419 6.481344 
1 1 1   12   23   24 o   40.891   4.8509   16.755   3.8240   13.978   4.9010   21.076   6.1138   36.380   6.9850   45.402   6.7329 -9.022133 9.701718 
1 1 1   12   23   25 o   80.163   3.6397   65.145   5.8305   61.661   8.1849   68.735   8.3076   77.965   5.2491   82.361   5.0434 -4.396011 7.279324 
1 1 1   12   23   26 o   75.970   3.3865   57.420   5.0978   50.319   6.6898   67.253   7.8724   70.479   4.7460   81.461   4.8320 -10.98149 6.772940 
1 1 1   12   23   27 o   43.078   4.7714   19.130   4.1101   19.629   5.8575   18.645   5.7687   43.639   6.7113   42.517   6.7840 1.122421 9.542797 
1 1 1   12   23   28 o   29.253   5.8504   8.4734   3.9691   15.203   5.8682   2.7987   5.3887   37.323   8.0892   21.184   8.4543 16.13872 11.70090 
1 1 1   12   23   29 o   38.864   4.5162   15.416   3.2752   14.358   4.0235   17.492   5.6389   37.403   5.3786   40.325   7.2563 -2.921585 9.032326 
1 1 1   12   23   30 o   34.975   3.8484   12.584   2.6871   13.044   3.9440   12.185   3.6711   35.551   5.5470   34.400   5.3358 1.150623 7.696759 
1 1 1   12   23   31 o   59.153   2.4555   35.208   2.8805   37.574   4.4217   33.463   3.7967   60.827   3.6347   57.479   3.3027 3.347149 4.911052 
1 1 1   12   23   32 o   23.334   6.1263   4.9959   3.8208   6.4560   5.7043   3.8078   5.1455   25.111   8.9644   21.556   8.3527 3.554758 12.25267 
1 1 1   12   23   33 o   42.942   4.4235   20.650   3.3120   17.533   5.8882   22.092   4.0058   39.552   7.7189   46.333   4.3229 -6.780609 8.846991 
1 1 1   12   23   34 o   33.082   6.4579   12.839   4.3974   13.238   5.8229   12.310   6.7084   33.850   8.5848   32.315   9.6497 1.534924 12.91572 
1 1 1   12   23   35 o   46.590   5.5418   24.522   5.0096   23.768   7.4485   25.145   6.7695   45.243   8.5436   47.938   7.0607 -2.695251 11.08360 
1 1 1   12   23   36 o   26.895   7.4797   7.9263   5.7022   6.4949   10.434   8.5357   6.8088   26.806   11.322   26.984   9.7778 -0.1780205 14.95949 
1 1 1   12   23   37 o   23.288   10.534   0.5712   10.487   0.5712   10.487  ?   ?    23.288   10.534  ?   ?       ?      ? 
1 1 1   12   23   38 o   29.378   10.915   11.606   8.5482   11.606   8.5482  ?   ?    29.378   10.915  ?   ?       ?      ? 
1 1 1   12   23   39 o   23.358   9.9100   5.2462   8.0535   5.2462   8.0535  ?   ?    23.358   9.9100  ?   ?       ?      ? 
1 1 1   12   23   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   23   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   23   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   24    0 o   91.645   3.4750   85.134   5.4606   84.512   10.919   85.342   6.3057   91.159   6.0432   92.131   3.4325 0.000000 0.000000 
1 1 1   12   24    1 o   87.755   1.7179   77.134   3.0139   75.968   4.3036   78.256   4.2222   87.102   2.4705   88.408   2.3879 -1.305878 3.435889 
1 1 1   12   24    2 o  105.178   1.7104  111.330   3.5177  113.557   4.5468  108.010   5.5520  106.510   2.1344  103.847   2.6732 2.662949 3.420763 
1 1 1   12   24    3 o  257.335   1.6271  662.873   8.3736  672.439   11.936  653.601   11.751  259.162   2.3027  255.507   2.2995 3.655533 3.254265 
1 1 1   12   24    4 o  126.769   1.4402  161.812   3.6285  149.328   5.3026  172.805   4.9759  122.135   2.1708  131.402   1.8934 -9.267380 2.880489 
1 1 1   12   24    5 f  221.987   1.5631  494.031   6.8029  489.792   10.716  496.893   8.8046  221.163   2.4227  222.811   1.9758 -1.647949 3.126239 
1 1 1   12   24    6 o  196.385   1.5667  387.159   6.1205  375.169   9.0606  397.222   8.3005  193.567   2.3404  199.202   2.0834 -5.634476 3.133434 
1 1 1   12   24    7 o  119.481   1.7630  142.786   3.4547  143.299   7.4752  142.647   3.8956  119.565   3.1260  119.396   1.6314 0.1692429 3.526085 
1 1 1   12   24    8 o  121.964   1.8193  146.357   3.7991  154.124   7.8252  143.961   4.3455  123.993   3.1555  119.935   1.8116 4.058075 3.638585 
1 1 1   12   24    9 o  128.252   1.8452  167.149   4.1559  159.781   8.0431  169.833   4.8542  126.242   3.1856  130.262   1.8632 -4.020775 3.690485 
1 1 1   12   24   10 o  178.509   1.7143  326.745   5.1100  305.316   10.587  333.254   5.8346  174.525   3.0330  182.492   1.5986 -7.967072 3.428519 
1 1 1   12   24   11 o  141.908   1.7931  197.723   4.4094  209.751   8.9370  193.853   5.0694  144.645   3.0893  139.170   1.8213 5.475250 3.586197 
1 1 1   12   24   12 o  144.764   2.1710  210.063   6.2730  210.843   9.1741  209.379   8.5966  145.004   3.1634  144.523   2.9741 0.4810333 4.341951 
1 1 1   12   24   13 o   66.104   3.2170   46.248   3.9439   37.213   6.6055   51.252   4.9164   60.741   5.4375   71.467   3.4396 -10.72643 6.434060 
1 1 1   12   24   14 o  138.100   2.0326  188.391   5.3263  200.022   9.2352  182.594   6.5200  141.195   3.2704  135.005   2.4147 6.189606 4.065260 
1 1 1   12   24   15 o   88.542   2.4861   79.597   4.2519   75.178   6.8774   82.330   5.4097   86.481   3.9762   90.603   2.9854 -4.122520 4.972233 
1 1 1   12   24   16 o  156.268   1.9999  244.401   6.0078  246.595   10.005  243.163   7.5132  156.757   3.1912  155.780   2.4115 0.9768524 3.999849 
1 1 1   12   24   17 o  111.281   2.3342  124.091   4.9252  124.930   8.4457  123.659   6.0629  111.501   3.7873  111.062   2.7295 0.4393539 4.668376 
1 1 1   12   24   18 o   47.905   4.3175   23.756   3.8739   21.622   6.6158   24.869   4.7788   46.123   7.1719   49.687   4.8089 -3.563309 8.634921 
1 1 1   12   24   19 o   61.744   5.3552   43.991   5.1926   31.166   10.204   48.472   6.0320   54.109   9.7885   69.379   4.3471 -15.26969 10.71035 
1 1 1   12   24   20 o   70.828   3.3208   50.391   4.6542   52.398   7.1795   48.936   6.1125   71.995   4.9861   69.661   4.3873 2.334061 6.641504 
1 1 1   12   24   21 o   87.911   2.9418   77.490   5.1542   82.186   7.6884   73.657   6.9464   90.303   4.2570   85.519   4.0613 4.784103 5.883578 
1 1 1   12   24   22 o   39.409   5.4329   18.972   3.8738   9.3286   6.6261   23.980   4.7749   30.123   9.6968   48.695   4.9029 -18.57141 10.86584 
1 1 1   12   24   23 o   89.976   3.5346   80.209   5.2610   85.131   11.379   78.871   5.9332   91.390   6.2253   88.563   3.3497 2.827721 7.069294 
1 1 1   12   24   24 o   45.711   4.6371   20.760   4.0772   23.567   6.9422   19.283   5.0375   47.891   7.2479   43.532   5.7860 4.359276 9.274134 
1 1 1   12   24   25 o  116.909   2.5594  137.627   5.9370  137.040   7.9077  138.386   8.9879  116.678   3.3887  117.141   3.8364 -0.4628220 5.118717 
1 1 1   12   24   26 o   83.731   2.8910   71.242   4.8065   67.608   7.1285   74.272   6.5086   81.698   4.3627   85.763   3.7945 -4.065170 5.782029 
1 1 1   12   24   27 o  105.886   2.7632  114.135   5.6392  111.222   9.2421  115.863   7.1178  104.620   4.4170  107.151   3.3214 -2.531235 5.526417 
1 1 1   12   24   28 f   65.250   3.5345   42.349   4.5445   51.025   7.2171   36.649   5.8499   70.603   5.1111   59.896   4.8834 10.70660 7.068980 
1 1 1   12   24   29 o   65.560   3.6468   43.762   4.7064   42.018   6.0867   46.355   7.4220   64.083   4.7491   67.037   5.5357 -2.954208 7.293680 
1 1 1   12   24   30 o   29.751   5.9806   9.8758   3.7755   11.682   5.2556   7.9493   5.4272   32.378   8.1226   27.125   8.7802 5.253119 11.96114 
1 1 1   12   24   31 o   57.236   3.6770   34.480   4.1287   27.504   5.9147   41.110   5.7659   51.267   5.7686   63.205   4.5613 -11.93846 7.354037 
1 1 1   12   24   32 o   23.689   5.0303   6.4602   3.0792  -1.5949   5.6883   9.7990   3.6622   17.449   7.8319   29.929   6.3147 -12.47978 10.06052 
1 1 1   12   24   33 o   43.018   5.3107   20.651   4.3952   22.421   5.9175   18.472   6.5641   45.860   6.4517   40.177   8.4373 5.682529 10.62132 
1 1 1   12   24   34 f   22.222   6.1899   3.8563   4.2267   6.4541   5.5937   0.3994   6.4528   24.673   8.8702   19.772   8.6359 4.901539 12.37978 
1 1 1   12   24   35 o   30.385   6.8330   11.676   5.3771   2.6907   8.8028   17.024   6.7913   23.399   10.153   37.372   9.1477 -13.97227 13.66592 
1 1 1   12   24   36 o   20.458   6.3490  -0.4001   5.4863 -12.6029   9.9181   4.9800   6.5856   17.705   8.6316   23.211   9.3132 -5.505882 12.69805 
1 1 1   12   24   37 o   21.709   9.9543  -1.0254   9.8668  -1.0254   9.8668  ?   ?    21.709   9.9543  ?   ?       ?      ? 
1 1 1   12   24   38 o   26.057   11.035   7.8220   9.9557   7.8220   9.9557  ?   ?    26.057   11.035  ?   ?       ?      ? 
1 1 1   12   24   39 o   19.662   9.2157  -2.5929   9.1387  -2.5929   9.1387  ?   ?    19.662   9.2157  ?   ?       ?      ? 
1 1 1   12   24   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   24   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25    0 f  264.396   3.0705  701.208   14.834  701.294   27.188  701.172   17.701  264.241   5.1488  264.551   3.3467 0.000000 0.000000 
1 1 1   12   25    1 o  105.932   1.5866  112.285   3.3593  110.534   4.6534  114.191   4.8545  105.072   2.2144  106.792   2.2729 -1.720474 3.173228 
1 1 1   12   25    2 o  240.952   1.7210  581.937   8.1990  584.835   10.824  578.034   12.559  241.684   2.2392  240.221   2.6141 1.463409 3.442058 
1 1 1   12   25    3 o  101.202   1.6102  102.330   3.2534  106.082   4.7757   99.081   4.4441  102.927   2.3199   99.477   2.2337 3.449776 3.220495 
1 1 1   12   25    4 o  128.975   1.4934  166.628   3.8046  165.915   5.8525  167.149   5.0069  128.724   2.2733  129.225   1.9373 -0.5011292 2.986794 
1 1 1   12   25    5 o  136.544   1.4809  185.339   3.9484  192.600   6.3639  180.795   5.0346  138.688   2.2943  134.400   1.8730 4.287704 2.961770 
1 1 1   12   25    6 o   97.882   1.9345   93.518   3.5820  103.525   6.3057   88.750   4.3524  101.622   3.1025   94.143   2.3116 7.478859 3.868994 
1 1 1   12   25    7 o   46.992   4.0339   26.488   2.8404   16.216   5.6823   29.910   3.2795   39.358   7.4886   54.626   3.0018 -15.26767 8.067802 
1 1 1   12   25    8 o   66.193   2.6076   45.678   2.6235   41.363   6.1061   46.654   2.9054   64.123   4.7612   68.263   2.1281 -4.140724 5.215172 
1 1 1   12   25    9 o  140.858   2.6222  195.572   4.8540  203.940   13.963  194.422   5.1769  142.345   4.9045  139.370   1.8573 2.975204 5.244353 
1 1 1   12   25   10 o   62.171   2.7085   38.230   2.5339   39.704   6.1849   37.932   2.7777   62.797   4.9245   61.545   2.2566 1.252300 5.416927 
1 1 1   12   25   11 o  153.392   1.9685  237.545   5.8401  228.938   9.4715  242.824   7.4180  151.087   3.1345  155.697   2.3822 -4.610138 3.936964 
1 1 1   12   25   12 o  140.962   2.0273  200.339   5.5116  194.879   9.0224  203.589   6.9615  139.372   3.2368  142.552   2.4417 -3.180405 4.054510 
1 1 1   12   25   13 o   69.328   3.1532   48.476   4.3192   47.725   6.6165   49.034   5.7017   68.823   4.8069   69.834   4.0824 -1.010269 6.306481 
1 1 1   12   25   14 o  130.750   2.0324  171.632   5.1458  170.679   8.3901  172.206   6.5151  130.412   3.2168  131.088   2.4850 -0.6760254 4.064829 
1 1 1   12   25   15 o   32.921   5.7438   11.222   3.6888   13.031   5.9681   10.103   4.6924   34.970   8.5849   30.871   7.6331 4.099117 11.48761 
1 1 1   12   25   16 o   90.530   2.6259   81.565   4.5728   85.054   7.6620   79.634   5.6990   91.968   4.1656   89.091   3.1984 2.876762 5.251847 
1 1 1   12   25   17 o   86.645   2.6951   74.121   4.4502   79.727   7.6654   71.271   5.4657   89.016   4.3057   84.275   3.2428 4.740784 5.390206 
1 1 1   12   25   18 o  105.737   2.4993  112.291   5.2508  113.127   7.9022  111.630   7.0264  106.059   3.7254  105.415   3.3327 0.6444778 4.998535 
1 1 1   12   25   19 o  126.495   2.2915  161.883   5.5247  156.920   9.2787  164.608   6.8765  124.892   3.7147  128.098   2.6841 -3.206306 4.582924 
1 1 1   12   25   20 o  192.152   2.0519  367.743   7.5494  380.404   12.760  360.925   9.3642  194.579   3.2788  189.726   2.4678 4.853287 4.103764 
1 1 1   12   25   21 o  113.542   2.3406  129.980   5.0750  128.285   8.5282  130.910   6.3148  112.877   3.7776  114.206   2.7647 -1.329338 4.681231 
1 1 1   12   25   22 o   81.145   3.5982   64.185   4.9984   71.645   10.418   61.954   5.6970   83.837   6.2133   78.452   3.6308 5.384682 7.196394 
1 1 1   12   25   23 o   20.511   5.8759  -1.1995   3.9236   6.6469   6.7295  -5.2405   4.8294   27.021   9.7277   14.001   6.5936 13.01986 11.75170 
1 1 1   12   25   24 o   63.288   3.8063   41.465   4.7188   35.982   7.1226   45.755   6.2997   59.364   5.9990   67.212   4.6864 -7.848072 7.612537 
1 1 1   12   25   25 o   44.826   4.5922   19.746   3.9561   24.064   6.8200   17.557   4.8567   48.236   7.0694   41.416   5.8633 6.820568 9.184493 
1 1 1   12   25   26 o   78.275   3.2191   62.417   4.9238   61.862   7.8228   62.782   6.3364   77.842   5.0248   78.708   4.0253 -0.8662109 6.438286 
1 1 1   12   25   27 o   62.457   3.8876   39.195   4.7141   43.703   7.8154   36.617   5.9104   65.058   6.0065   59.857   4.9371 5.200798 7.775130 
1 1 1   12   25   28 o   52.453   4.3338   28.526   4.4941   28.834   6.9066   28.301   5.9184   52.553   6.5711   52.353   5.6524 0.2001190 8.667693 
1 1 1   12   25   29 o   49.698   4.9464   27.175   4.5737   30.436   5.9449   22.446   7.1595   54.268   5.4774   45.129   8.2380 9.138447 9.892715 
1 1 1   12   25   30 o   85.329   2.7237   74.316   4.6476   72.759   6.5632   75.881   6.5822   84.417   3.8874   86.241   3.8161 -1.824699 5.447451 
1 1 1   12   25   31 o   60.912   3.7928   38.558   4.5995   37.915   6.1958   39.346   6.8649   60.453   5.1245   61.371   5.5929 -0.9183464 7.585599 
1 1 1   12   25   32 o   49.200   4.4507   24.944   4.3095   20.486   5.5657   31.619   6.8099   43.859   6.3451   54.542   6.2429 -10.68307 8.901312 
1 1 1   12   25   33 o   79.049   3.1405   64.349   4.9318   62.604   6.5677   66.605   7.4678   77.954   4.2126   80.144   4.6590 -2.190315 6.281056 
1 1 1   12   25   34 o   24.352   6.4974   5.5989   4.5336   9.4373   6.4786   1.9156   6.3464   28.143   9.5958   20.561   8.7627 7.581299 12.99479 
1 1 1   12   25   35 o   60.535   6.0871   45.759   5.7869   36.796   11.435   48.845   6.7096   53.067   11.130   68.002   4.9333 -14.93569 12.17417 
1 1 1   12   25   36 o   20.569   6.6613  -4.2008   6.7298 -15.6916   10.382   4.1268   8.8381   17.232   8.4872   23.906   10.269 -6.673985 13.32250 
1 1 1   12   25   37 o   30.250   10.847   12.808   8.3602   12.808   8.3602  ?   ?    30.250   10.847  ?   ?       ?      ? 
1 1 1   12   25   38 o   23.117   10.323   3.5103   9.7702   3.5103   9.7702  ?   ?    23.117   10.323  ?   ?       ?      ? 
1 1 1   12   25   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   26    0 o   15.398   6.9442   1.2408   4.3824  -1.9952   8.4324   2.4382   5.1296   15.470   10.334   15.325   9.2788 0.000000 0.000000 
1 1 1   12   26    1 o   17.474   4.8874   1.6728   2.5358   1.2618   3.5119   2.1205   3.6655   16.786   6.7736   18.162   7.0473 -1.376249 9.774767 
1 1 1   12   26    2 o  116.757   1.6761  136.507   3.8494  136.439   5.0091  136.604   6.0159  116.737   2.1455  116.776   2.5758 -0.3937531E-01 3.352281 
1 1 1   12   26    3 o  135.566   1.5239  183.640   4.1135  180.289   5.5387  187.763   6.1429  134.196   2.0636  136.936   2.2430 -2.739487 3.047899 
1 1 1   12   26    4 o   73.284   2.0353   53.827   2.9646   53.801   4.4460   53.848   3.9781   73.259   3.0344   73.310   2.7132 -0.5033875E-01 4.070542 
1 1 1   12   26    5 o  186.945   1.4930  350.980   5.4882  343.881   8.5393  355.977   7.1636  185.307   2.3041  188.582   1.8993 -3.274246 2.986023 
1 1 1   12   26    6 o   57.831   2.3394   33.234   2.6591   35.181   4.2173   31.949   3.4259   59.210   3.5613   56.452   3.0343 2.757984 4.678710 
1 1 1   12   26    7 o   74.015   2.4090   53.432   3.1555   58.265   6.2299   51.764   3.6597   76.150   4.0905   71.881   2.5456 4.269356 4.817959 
1 1 1   12   26    8 o  123.171   2.6953  150.195   4.4418  155.307   12.484  149.454   4.7528  124.159   5.0276  122.183   1.9450 1.975998 5.390653 
1 1 1   12   26    9 o   98.179   3.1025   95.007   3.1010   99.262   11.853   94.695   3.2129   99.088   5.9812   97.270   1.6515 1.817215 6.205019 
1 1 1   12   26   10 o  106.633   2.2711  116.560   4.6791  103.440   7.4177  125.230   6.0302  101.490   3.6544  111.776   2.6974 -10.28675 4.542112 
1 1 1   12   26   11 o   68.499   3.4050   47.511   4.6359   44.793   6.8257   49.838   6.3161   66.637   5.1216   70.361   4.4884 -3.723747 6.809970 
1 1 1   12   26   12 o  102.578   2.5447  105.537   5.1996  107.410   7.7370  103.995   7.0216  103.388   3.7417  101.769   3.4498 1.619987 5.089336 
1 1 1   12   26   13 o   54.800   3.6292   29.863   3.8944   32.424   6.2773   28.261   4.9656   56.641   5.5413   52.959   4.6881 3.681564 7.258368 
1 1 1   12   26   14 o  116.047   2.1835  131.766   4.8695  146.857   8.2891  123.814   6.0173  120.954   3.4266  111.139   2.7071 9.814369 4.366905 
1 1 1   12   26   15 o   94.274   2.5486   91.271   4.5688   82.351   7.5547   96.415   5.7367   90.493   4.1742   98.056   2.9252 -7.562241 5.097142 
1 1 1   12   26   16 o   86.442   2.8829   75.516   4.9211   73.068   7.5166   77.353   6.5103   85.164   4.4130   87.721   3.7108 -2.556381 5.765821 
1 1 1   12   26   17 o  116.043   2.3680  134.454   5.4461  141.545   8.3663  129.240   7.1742  118.651   3.5256  113.436   3.1622 5.214531 4.735999 
1 1 1   12   26   18 o   97.235   3.4621   96.735   5.3053   93.536   11.968   97.518   5.9185   95.911   6.2394   98.559   3.0025 -2.648643 6.924221 
1 1 1   12   26   19 o   27.227   6.2904   7.6318   4.0044   4.2669   6.8610   9.3702   4.9314   24.776   9.6358   29.678   8.0888 -4.902178 12.58084 
1 1 1   12   26   20 o   80.829   3.9651   67.509   5.6449   63.802   10.814   68.898   6.6182   78.977   6.8461   82.682   4.0022 -3.705269 7.930101 
1 1 1   12   26   21 o   39.101   5.4688   16.806   3.8739   14.008   6.8564   18.118   4.6951   35.966   9.4200   42.236   5.5582 -6.269638 10.93754 
1 1 1   12   26   22 o   39.000   5.6819   17.034   4.0685   13.220   7.1217   18.882   4.9569   34.930   9.7991   43.071   5.7544 -8.140621 11.36376 
1 1 1   12   26   23 o   24.618   6.4032   5.2915   4.1795   2.7008   6.9177   6.7809   5.2450   23.254   9.4583   25.981   8.6341 -2.727360 12.80648 
1 1 1   12   26   24 o   52.829   4.3576   31.059   4.1187   22.421   7.0459   35.542   5.0763   46.421   7.5891   59.236   4.2848 -12.81505 8.715124 
1 1 1   12   26   25 o   59.344   3.7447   36.006   4.2505   36.189   7.1387   35.905   5.2906   59.260   6.0232   59.428   4.4513 -0.1676369 7.489487 
1 1 1   12   26   26 o  130.294   2.2723  169.038   5.6064  178.522   9.7449  164.346   6.8543  132.806   3.6689  127.782   2.6820 5.023178 4.544644 
1 1 1   12   26   27 o   21.100   6.0352   2.5062   4.0089   0.0981   6.2941   4.1501   5.2002   19.906   8.6102   22.294   8.4594 -2.388319 12.07046 
1 1 1   12   26   28 o   73.911   2.9146   55.682   4.3044   58.636   6.1044   52.761   6.0704   75.894   4.0216   71.928   4.2198 3.966286 5.829235 
1 1 1   12   26   29 f   44.038   4.5822   20.923   3.8546   25.684   5.4853   16.279   5.4179   49.642   5.5248   38.435   7.3117 11.20759 9.164310 
1 1 1   12   26   30 o   96.104   2.8055   93.486   5.3336   88.548   6.9709  100.459   8.2832   93.188   3.7403   99.020   4.1826 -5.831375 5.611045 
1 1 1   12   26   31 o   46.814   4.7580   23.199   4.4114   19.265   5.8976   28.197   6.6466   42.248   6.9798   51.380   6.4681 -9.131985 9.515990 
1 1 1   12   26   32 o   73.345   5.4743   56.459   8.0303   56.459   8.0303  ?   ?    73.345   5.4743  ?   ?       ?      ? 
1 1 1   12   26   33 f   25.499   6.5497   6.8935   4.4704   3.8804   6.3571   9.8412   6.2877   22.300   9.0680   28.698   9.4534 -6.397911 13.09942 
1 1 1   12   26   34 o   21.923   6.5772   2.3918   5.3321  -8.5727   10.425   6.2769   6.2052   19.558   9.3691   24.287   9.2334 -4.729498 13.15433 
1 1 1   12   26   35 o   27.768   7.1557   6.8322   5.2187   17.207   9.1085   1.7621   6.3675   35.355   11.368   20.182   8.6941 15.17220 14.31134 
1 1 1   12   26   36 o   19.095   9.1712  -7.6896   10.153  -7.6896   10.153  ?   ?    19.095   9.1712  ?   ?       ?      ? 
1 1 1   12   26   37 o   23.957   10.617   4.5791   10.131   4.5791   10.131  ?   ?    23.957   10.617  ?   ?       ?      ? 
1 1 1   12   26   38 o   18.632   8.9277  -5.9405   9.4788  -5.9405   9.4788  ?   ?    18.632   8.9277  ?   ?       ?      ? 
1 1 1   12   26   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   26   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   27    0 o  107.460   3.1772  120.451   5.9615  107.919   11.332  125.246   7.0100  103.218   5.5225  111.701   3.1433 0.000000 0.000000 
1 1 1   12   27    1 o   37.762   3.4108   14.385   2.5570   16.651   3.6626   12.230   3.5715   40.686   4.5011   34.838   5.1259 5.847626 6.821625 
1 1 1   12   27    2 o  110.185   1.8418  120.902   3.8599  119.269   4.7554  124.057   6.6082  109.134   2.1787  111.237   2.9703 -2.102531 3.683684 
1 1 1   12   27    3 o   18.382   4.6344   1.9499   2.4230  -1.2412   3.3534   5.4359   3.5048   13.695   6.0842   23.069   6.9924 -9.373146 9.268830 
1 1 1   12   27    4 o   76.027   1.8625   57.919   2.8311   59.968   4.0256   55.913   3.9823   77.360   2.6019   74.695   2.6657 2.664848 3.725035 
1 1 1   12   27    5 o   16.166   4.6661   0.0845   2.4706   2.9655   3.8518  -1.9293   3.2203   19.584   7.3167   12.749   5.7928 6.835445 9.332274 
1 1 1   12   27    6 o   33.271   3.7914   11.005   2.4822   12.066   3.9446   10.309   3.1937   34.559   5.7070   31.982   4.9930 2.577080 7.582827 
1 1 1   12   27    7 o  110.218   1.9443  124.022   3.7540  117.101   7.2683  126.540   4.3841  108.016   3.3645  112.421   1.9498 -4.405098 3.888658 
1 1 1   12   27    8 o   67.236   2.6632   44.003   3.0183   48.080   6.4110   42.842   3.4211   69.092   4.6394   65.379   2.6164 3.712685 5.326317 
1 1 1   12   27    9 o  163.548   2.5519  277.433   4.9662  257.869   15.537  279.660   5.2412  159.936   4.8571  167.160   1.5677 -7.223740 5.103849 
1 1 1   12   27   10 f   21.826   6.4892   1.5720   3.9906   0.3433   9.1065   1.8640   4.4396   24.553   10.481   19.100   7.6537 5.453693 12.97833 
1 1 1   12   27   11 o   93.202   2.7342   87.852   5.0642   80.031   7.3574   94.894   6.9812   89.203   4.1240   97.201   3.5911 -7.998276 5.468363 
1 1 1   12   27   12 o  112.517   2.2310  128.297   4.8077  122.404   7.9561  131.687   6.0339  110.406   3.6031  114.627   2.6320 -4.221046 4.462014 
1 1 1   12   27   13 o  165.482   2.0242  274.052   6.4381  276.446   10.726  272.704   8.0495  165.986   3.2309  164.978   2.4396 1.007309 4.048459 
1 1 1   12   27   14 o   65.748   3.3723   42.311   4.3642   51.461   6.9623   36.389   5.6013   71.418   4.8743   60.079   4.6616 11.33987 6.744609 
1 1 1   12   27   15 o  103.436   2.4964  107.354   5.0767  108.726   7.9675  106.416   6.5870  103.941   3.8327  102.930   3.1997 1.011673 4.992777 
1 1 1   12   27   16 o   93.592   2.6068   85.174   4.6602   97.900   8.0880   78.850   5.7018   98.585   4.1020   88.599   3.2178 9.986816 5.213505 
1 1 1   12   27   17 o   77.675   3.0464   60.279   4.5496   62.819   7.6285   58.876   5.6679   78.851   4.8373   76.499   3.7046 2.352570 6.092888 
1 1 1   12   27   18 o   67.004   4.0393   41.435   4.6462   54.013   9.9573   37.935   5.2532   72.684   6.8497   61.323   4.2832 11.36137 8.078620 
1 1 1   12   27   19 o  108.627   2.8801  119.153   5.5075  118.578   10.717  119.359   6.4201  108.237   4.9508  109.017   2.9445 -0.7804565 5.760261 
1 1 1   12   27   20 o  106.903   2.7332  114.551   5.8014  120.095   8.8324  110.343   7.6939  109.127   4.0468  104.679   3.6750 4.447472 5.466482 
1 1 1   12   27   21 o   67.423   3.2375   46.864   4.0262   43.651   7.1223   48.374   4.8809   65.533   5.4341   69.313   3.5209 -3.779747 6.475074 
1 1 1   12   27   22 o   45.428   4.7058   20.579   4.2076   25.032   6.7141   17.700   5.3993   49.326   6.8059   41.529   6.5005 7.796501 9.411538 
1 1 1   12   27   23 o   39.630   5.3051   17.185   3.9184   14.739   6.4652   18.605   4.9262   36.646   8.8977   42.614   5.7800 -5.968410 10.61022 
1 1 1   12   27   24 o   41.629   4.8695   17.414   3.9404   20.710   6.5689   15.561   4.9249   44.477   7.3846   38.781   6.3495 5.695621 9.739016 
1 1 1   12   27   25 o   38.896   5.2567   15.965   3.8296   16.851   6.4964   15.493   4.7409   39.088   8.5453   38.704   6.1246 0.3837051 10.51346 
1 1 1   12   27   26 o   65.507   4.6664   47.947   5.0799   38.823   10.058   51.071   5.8857   60.177   8.3571   70.836   4.1545 -10.65864 9.332783 
1 1 1   12   27   27 o   29.248   6.3643   9.3084   3.9639   9.9704   6.6572   8.9448   4.9338   30.045   9.7243   28.452   8.2131 1.593094 12.72865 
1 1 1   12   27   28 o   62.227   3.7926   39.976   4.6569   42.022   7.2692   38.552   6.0648   63.397   5.7331   61.056   4.9665 2.341206 7.585150 
1 1 1   12   27   29 o   57.916   4.2141   35.586   4.7941   28.345   6.8017   42.735   6.7583   51.696   6.5785   64.137   5.2686 -12.44064 8.428259 
1 1 1   12   27   30 o   43.621   5.4597   21.482   4.5347   23.117   5.9498   19.216   7.0045   46.553   6.3903   40.689   8.8542 5.864502 10.91940 
1 1 1   12   27   31 o   43.870   5.9425   21.944   5.0284   20.395   7.6873   23.102   6.6479   41.584   9.4545   46.155   7.2017 -4.570850 11.88495 
1 1 1   12   27   32 o   36.216   6.4753   15.979   4.7921   11.899   6.8522   19.885   6.7042   31.171   9.8435   41.262   8.4156 -10.09036 12.95053 
1 1 1   12   27   33 o   39.309   6.2275   18.738   4.7686   17.770   7.0215   19.566   6.4967   37.926   9.3126   40.691   8.2706 -2.764938 12.45497 
1 1 1   12   27   34 f   33.468   7.3280   13.367   5.1590   19.525   9.0924   10.443   6.2652   37.938   11.214   28.999   9.4365 8.939133 14.65596 
1 1 1   12   27   35 o   32.760   7.6226   11.425   5.4363   25.250   10.639   6.5396   6.3242   41.397   12.097   24.123   9.2781 17.27359 15.24511 
1 1 1   12   27   36 f   23.045   10.394   2.7133   10.138   2.7133   10.138  ?   ?    23.045   10.394  ?   ?       ?      ? 
1 1 1   12   27   37 o   16.232   7.9065  -9.3344   8.2559  -9.3344   8.2559  ?   ?    16.232   7.9065  ?   ?       ?      ? 
1 1 1   12   27   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   27   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   28    0 o   98.512   4.0949   96.297   7.8934   85.876   10.160  112.164   12.537   91.936   5.5679  105.089   6.0059 0.000000 0.000000 
1 1 1   12   28    1 o   60.781   2.2569   37.068   2.7432   37.773   3.8915   36.371   3.8676   61.358   3.1712   60.205   3.2120 1.152145 4.513701 
1 1 1   12   28    2 o   72.597   2.4403   52.962   3.5345   48.409   4.9720   57.614   5.0255   69.428   3.5807   75.765   3.3165 -6.336815 4.880631 
1 1 1   12   28    3 o   57.511   2.3897   33.183   2.7456   33.599   3.9892   32.808   3.7844   57.849   3.4480   57.173   3.3096 0.6754723 4.779371 
1 1 1   12   28    4 o   17.069   4.5886   1.3169   2.3749  -1.4477   3.3591   4.0799   3.3580   13.505   6.0411   20.632   6.9085 -7.126997 9.177260 
1 1 1   12   28    5 o   58.850   2.2901   35.141   2.6396   32.707   4.0947   36.872   3.4528   57.063   3.5879   60.637   2.8471 -3.574570 4.580273 
1 1 1   12   28    6 o   75.190   1.9796   56.174   2.9086   59.060   4.6897   54.371   3.7078   76.725   3.0561   73.655   2.5170 3.070137 3.959199 
1 1 1   12   28    7 o   85.261   1.7551   72.445   2.9338   74.859   4.6676   70.869   3.7720   86.412   2.7008   84.110   2.2423 2.301552 3.510286 
1 1 1   12   28    8 o  153.227   1.7909  232.824   4.3111  239.298   9.9373  231.324   4.7848  154.423   3.2176  152.030   1.5736 2.393372 3.581770 
1 1 1   12   28    9 o   33.068   6.4349   12.792   4.1385   3.8620   10.015   14.630   4.5447   28.106   11.399   38.031   5.9750 -9.924738 12.86975 
1 1 1   12   28   10 o  139.420   2.0709  193.132   5.5793  201.716   9.2511  188.225   6.9945  141.786   3.2623  137.053   2.5517 4.733490 4.141771 
1 1 1   12   28   11 o   84.474   2.9611   71.881   4.9899   70.333   7.2781   73.255   6.8544   83.594   4.3532   85.354   4.0153 -1.759827 5.922262 
1 1 1   12   28   12 o  112.517   2.4089  128.357   5.2625  122.080   8.4186  132.382   6.7421  110.172   3.8206  114.862   2.9349 -4.689522 4.817763 
1 1 1   12   28   13 o  139.403   2.8855   0.0000   0.0000  ?   ?   195.039   8.0449  ?   ?   139.403   2.8855      ?      ? 
1 1 1   12   28   14 o   63.472   3.4139   41.357   4.0670   38.710   6.9757   42.721   5.0058   61.791   5.6445   65.153   3.8416 -3.361355 6.827766 
1 1 1   12   28   15 o  103.596   2.4041  107.389   4.8007  109.656   7.9658  106.095   6.0159  104.383   3.8156  102.809   2.9258 1.573990 4.808247 
1 1 1   12   28   16 o   49.259   4.7169   27.703   3.9261   19.060   6.8671   31.899   4.7852   42.278   8.4200   56.240   4.2543 -13.96226 9.433730 
1 1 1   12   28   17 o  100.729   3.3664  107.194   6.1359   91.253   10.929  114.531   7.4147   94.755   5.7671  106.703   3.4745 -11.94804 6.732859 
1 1 1   12   28   18 o   67.255   3.4626   46.412   4.4165   43.716   7.4300   47.886   5.4921   65.587   5.6643   68.922   3.9843 -3.335770 6.925198 
1 1 1   12   28   19 o  123.053   2.3069  154.985   5.3709  143.623   9.0453  161.173   6.6751  119.386   3.7883  126.719   2.6338 -7.333176 4.613868 
1 1 1   12   28   20 o   26.724   6.2470   4.5064   4.3372   13.669   7.0287  -1.1285   5.5118   35.423   9.6579   18.025   7.9262 17.39827 12.49395 
1 1 1   12   28   21 o  109.852   2.5056  121.991   5.4267  119.730   8.3692  123.631   7.1284  108.893   3.8429  110.812   3.2164 -1.919815 5.011272 
1 1 1   12   28   22 o   32.591   5.3756   13.267   3.8904   1.8774   6.7444   18.947   4.7625   22.163   9.2166   43.019   5.5354 -20.85554 10.75115 
1 1 1   12   28   23 o   39.685   5.4997   16.829   4.0156   16.993   7.0622   16.751   4.8814   39.087   9.1802   40.283   6.0589 -1.195793 10.99941 
1 1 1   12   28   24 o   19.119   5.6715  -1.9579   3.7784   5.4783   6.4115  -5.9145   4.6768   25.026   9.4220   13.211   6.3160 11.81507 11.34307 
1 1 1   12   28   25 o   60.750   3.7987   40.018   4.3603   28.286   6.6106   49.053   5.8012   52.096   6.3447   69.405   4.1792 -17.30917 7.597415 
1 1 1   12   28   26 o   18.449   5.9198  -2.1549   4.4943  -7.6605   8.7190  -0.1627   5.2447   18.886   8.8838   18.013   7.8265 0.8726177 11.83956 
1 1 1   12   28   27 o   22.630   5.9247   0.6925   3.9678   11.173   6.8108  -4.6921   4.8817   31.135   9.8109   14.124   6.6449 17.01147 11.84944 
1 1 1   12   28   28 o   70.410   3.6306   51.103   5.0956   46.161   6.9183   56.963   7.5336   66.686   5.1872   74.134   5.0810 -7.448021 7.261103 
1 1 1   12   28   29 o   23.408   6.1559   5.3189   3.9572   2.3458   6.4437   7.1192   5.0142   21.406   8.9620   25.410   8.4419 -4.003578 12.31189 
1 1 1   12   28   30 o   87.410   3.5056   71.091   5.3362   97.525   11.264   63.442   6.0593   96.110   5.8601   78.709   3.8492 17.40130 7.011223 
1 1 1   12   28   31 o   24.673   6.3965   5.2547   4.4662   11.059   6.6165   0.3967   6.0532   30.226   9.6858   19.120   8.3576 11.10686 12.79307 
1 1 1   12   28   32 o   57.430   4.4100   35.726   5.0535   38.370   7.4623   33.487   6.8680   59.346   6.2871   55.514   6.1858 3.831928 8.819935 
1 1 1   12   28   33 o   23.178   6.7827   2.5897   5.1196   9.6939   8.5385  -1.3979   6.3971   28.286   10.808   18.070   8.1975 10.21671 13.56548 
1 1 1   12   28   34 o   20.135   6.5046  -0.4609   5.3612  -1.6854   10.277  -0.0031   6.2839   21.656   10.021   18.613   8.2960 3.042971 13.00915 
1 1 1   12   28   35 o   20.861   9.3212   1.3914   7.9772   1.3914   7.9772  ?   ?    20.861   9.3212  ?   ?       ?      ? 
1 1 1   12   28   36 o   19.899   9.4150  -3.8782   10.023  -3.8782   10.023  ?   ?    19.899   9.4150  ?   ?       ?      ? 
1 1 1   12   28   37 o   20.812   9.6415  -0.4034   9.5499  -0.4034   9.5499  ?   ?    20.812   9.6415  ?   ?       ?      ? 
1 1 1   12   28   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   29    0 o   24.267   8.6408   8.4999   4.6463   8.3160   10.071   8.5497   5.2368   24.248   13.709   24.286   10.522 0.000000 0.000000 
1 1 1   12   29    1 o  132.553   1.5275  175.979   4.0495  175.768   5.7049  176.194   5.7490  132.474   2.1532  132.633   2.1673 -0.1589355 3.055049 
1 1 1   12   29    2 o  136.523   1.4761  186.402   4.0273  193.299   5.8362  180.132   5.5644  138.929   2.1004  134.116   2.0745 4.812973 2.952136 
1 1 1   12   29    3 o  102.668   1.6208  105.672   3.3250  103.251   4.7732  107.954   4.6342  101.520   2.3509  103.815   2.2320 -2.295982 3.241659 
1 1 1   12   29    4 o   62.004   2.2106   38.488   2.7332   39.560   4.0452   37.588   3.7076   62.790   3.2212   61.217   3.0282 1.573021 4.421113 
1 1 1   12   29    5 o   75.161   2.1943   56.540   3.2932   54.547   4.5056   58.827   4.8255   73.746   3.0548   76.577   3.1508 -2.831383 4.388538 
1 1 1   12   29    6 o   62.795   2.2845   40.136   2.7904   36.898   4.3973   42.319   3.6104   60.617   3.6271   64.974   2.7784 -4.356541 4.568924 
1 1 1   12   29    7 o  105.298   1.6276  111.511   3.3269  109.206   5.3699  112.948   4.2384  104.389   2.5721  106.208   1.9953 -1.819145 3.255284 
1 1 1   12   29    8 o   47.442   3.2124   18.507   2.3839   29.969   6.0630   16.411   2.5927   54.447   5.5678   40.437   3.2059 14.01021 6.424806 
1 1 1   12   29    9 o  215.361   2.0214  464.077   8.3705  469.722   13.943  460.897   10.467  216.289   3.2232  214.434   2.4405 1.855026 4.042865 
1 1 1   12   29   10 o  102.678   2.4772  105.236   5.0252  110.660   7.8176  101.417   6.5601  104.881   3.7269  100.476   3.2645 4.405754 4.954448 
1 1 1   12   29   11 o  158.061   2.1193  251.244   6.6060  248.208   10.200  253.438   8.6703  157.184   3.2445  158.939   2.7276 -1.754257 4.238645 
1 1 1   12   29   12 o   18.967   5.7335  -0.2155   3.7182   1.6086   6.2121  -1.2339   4.6413   21.515   8.8898   16.419   7.2431 5.095665 11.46694 
1 1 1   12   29   13 o  118.390   2.2655  141.272   5.1619  139.051   8.5178  142.561   6.4892  117.577   3.6222  119.203   2.7219 -1.625618 4.530926 
1 1 1   12   29   14 o  188.539   2.0431  354.219   7.3091  365.233   12.588  348.618   8.9775  190.620   3.3018  186.458   2.4074 4.162338 4.086260 
1 1 1   12   29   15 o  129.416   2.5873   0.0000   0.0000  ?   ?   168.036   6.6967  ?   ?   129.416   2.5873      ?      ? 
1 1 1   12   29   16 o  139.723   2.6551  196.377   6.3559  197.072   12.913  196.154   7.3016  139.632   4.6239  139.815   2.6112 -0.1833649 5.310254 
1 1 1   12   29   17 o  107.943   3.4236  127.259   5.7776  102.971   12.536  133.810   6.5103  100.451   6.2396  115.435   2.8199 -14.98397 6.847240 
1 1 1   12   29   18 o   68.929   3.2978   48.490   4.1981   47.034   7.4915   49.157   5.0688   68.004   5.5081   69.854   3.6282 -1.849953 6.595656 
1 1 1   12   29   19 o   40.166   6.0878   17.482   4.8940   10.946   6.8914   24.133   6.9513   31.975   9.8278   48.356   7.1875 -16.38080 12.17564 
1 1 1   12   29   20 o  151.757   2.1759  230.210   6.4790  240.193   10.302  223.677   8.3334  154.370   3.3367  149.144   2.7938 5.226135 4.351836 
1 1 1   12   29   21 o   33.393   5.9150   12.215   3.8116   12.058   6.5105   12.297   4.7017   33.031   9.4024   33.755   7.1795 -0.7236557 11.83010 
1 1 1   12   29   22 o  135.952   2.1805  187.779   5.6992  181.263   9.3756  191.598   7.1775  133.902   3.5009  138.002   2.6005 -4.100220 4.361094 
1 1 1   12   29   23 o   78.075   2.9753   61.063   4.3683   64.770   7.7016   59.305   5.3040   79.583   4.8387   76.566   3.4637 3.016884 5.950629 
1 1 1   12   29   24 o   26.767   6.4537   7.5243   4.1295   6.2681   6.5918   8.3357   5.2979   25.861   9.5895   27.673   8.6397 -1.811646 12.90746 
1 1 1   12   29   25 o   30.503   5.7841   8.4482   3.8679   18.318   6.5096   3.0622   4.8089   40.541   8.3145   20.464   8.0431 20.07666 11.56815 
1 1 1   12   29   26 f   26.922   6.2632   8.0993   3.9324   5.8675   6.5776   9.3407   4.9056   25.053   9.5117   28.790   8.1510 -3.736345 12.52645 
1 1 1   12   29   27 o   48.468   4.8112   26.897   4.1680   19.820   6.7311   31.298   5.3081   41.910   8.3262   55.027   4.8232 -13.11691 9.622354 
1 1 1   12   29   28 o   65.602   3.5121   45.039   4.5012   43.326   7.0846   46.199   5.8288   64.257   5.5127   66.948   4.3532 -2.691124 7.024291 
1 1 1   12   29   29 o   31.025   6.3861   12.128   4.3829   5.8157   8.1912   14.660   5.1881   25.898   10.389   36.153   7.4302 -10.25513 12.77226 
1 1 1   12   29   30 o   62.082   4.4997   42.404   4.9157   39.676   9.2892   43.465   5.7933   59.507   7.8051   64.658   4.4800 -5.150970 8.999448 
1 1 1   12   29   31 o   28.292   7.3259   9.2093   4.9475   10.628   9.8936   8.7360   5.7131   29.529   11.553   27.056   9.0111 2.472927 14.65182 
1 1 1   12   29   32 o   55.991   6.0195   35.842   5.8293   39.234   11.133   34.560   6.8422   55.593   10.399   56.389   6.0669 -0.7967758 12.03903 
1 1 1   12   29   33 o   25.209   6.8034   7.1435   5.3153  -2.1309   9.7805   11.031   6.3319   21.068   9.7589   29.350   9.4822 -8.282318 13.60689 
1 1 1   12   29   34 o   29.437   7.1334   11.999   5.1329   10.004   8.2355   13.267   6.5637   27.395   10.577   31.479   9.5745 -4.083424 14.26688 
1 1 1   12   29   35 f   42.716   11.993   28.167   10.664   28.167   10.664  ?   ?    42.716   11.993  ?   ?       ?      ? 
1 1 1   12   29   36 o   24.847   10.787   6.8099   9.9480   6.8099   9.9480  ?   ?    24.847   10.787  ?   ?       ?      ? 
1 1 1   12   29   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   29   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   30    0 o  160.943   2.9648  264.184   8.4146  252.141   16.115  268.698   9.8665  158.181   5.1055  163.706   3.0158 0.000000 0.000000 
1 1 1   12   30    1 o  135.652   1.5156  184.286   4.1111  189.584   5.8518  179.123   5.7768  137.579   2.1267  133.726   2.1599 3.852814 3.031194 
1 1 1   12   30    2 o   97.405   1.6749   95.035   3.2621   96.728   4.6740   93.427   4.5548   98.249   2.3786   96.560   2.3585 1.689323 3.349710 
1 1 1   12   30    3 o  142.840   1.4824  204.354   4.2340  205.061   6.0498  203.676   5.9277  143.080   2.1141  142.600   2.0784 0.4800568 2.964705 
1 1 1   12   30    4 o   80.005   1.8722   63.855   2.9853   68.017   4.4548   60.463   4.0220   82.354   2.7047   77.656   2.5896 4.698387 3.744494 
1 1 1   12   30    5 o   55.021   2.4629   30.169   2.6602   31.732   4.2300   29.146   3.4216   56.167   3.7656   53.875   3.1754 2.291771 4.925742 
1 1 1   12   30    6 o   69.129   2.1161   47.626   2.8216   49.270   4.6887   46.693   3.5330   70.024   3.3479   68.234   2.5889 1.790283 4.232124 
1 1 1   12   30    7 o   38.084   3.5262   13.950   2.6100   19.710   4.2107   10.356   3.3261   44.176   4.7657   31.991   5.1985 12.18543 7.052421 
1 1 1   12   30    8 o  107.429   3.0297  116.171   3.5151  116.520   12.464  116.140   3.6638  107.158   5.8157  107.701   1.7009 -0.5427933 6.059343 
1 1 1   12   30    9 o   18.613   5.6352   0.0986   3.6217  -0.2836   6.0333   0.3140   4.5284   19.643   8.4622   17.583   7.4441 2.059092 11.27046 
1 1 1   12   30   10 o   74.715   3.2343   56.549   4.7940   54.534   7.1791   58.170   6.4402   73.462   4.8863   75.969   4.2387 -2.506950 6.468621 
1 1 1   12   30   11 o   60.703   3.3442   36.899   3.9066   38.436   6.5347   36.044   4.8734   61.598   5.3044   59.808   4.0742 1.789486 6.688431 
1 1 1   12   30   12 o   77.594   2.8361   59.877   4.2373   63.594   7.1105   57.830   5.2765   79.363   4.4797   75.825   3.4794 3.537880 5.672205 
1 1 1   12   30   13 o   49.514   4.7855   23.726   4.1327   27.897   8.4627   22.420   4.7358   51.973   8.1415   47.056   5.0321 4.917301 9.571095 
1 1 1   12   30   14 o  122.302   2.6978  145.370   5.6311  160.994   11.779  140.742   6.4112  126.189   4.6673  118.415   2.7071 7.773933 5.395552 
1 1 1   12   30   15 o  138.637   2.1550  194.014   5.6958  190.218   9.5895  196.084   7.0801  137.480   3.4876  139.794   2.5323 -2.314041 4.309971 
1 1 1   12   30   16 o  103.675   2.4231  108.291   4.6885  107.898   8.2706  108.477   5.6913  103.414   3.9988  103.935   2.7379 -0.5209427 4.846276 
1 1 1   12   30   17 o  165.293   2.9445  278.732   8.1034  271.251   17.004  280.930   9.2174  163.361   5.2043  167.225   2.7560 -3.863846 5.888986 
1 1 1   12   30   18 o   25.467   6.1005   4.8616   4.0584   11.309   6.2335   0.1182   5.3468   32.247   9.2069   18.687   8.0060 13.55916 12.20099 
1 1 1   12   30   19 o   78.565   3.2426   62.063   5.0668   71.102   7.6242   54.913   6.7808   83.640   4.5577   73.490   4.6134 10.15045 6.485116 
1 1 1   12   30   20 f   61.521   3.6704   41.848   4.1100   29.552   6.7648   49.043   5.1746   53.431   6.3303   69.611   3.7168 -16.17937 7.340843 
1 1 1   12   30   21 o   37.956   5.5125   17.004   3.8780   11.049   6.6132   20.126   4.7876   31.639   9.6080   44.272   5.4070 -12.63295 11.02494 
1 1 1   12   30   22 o   64.855   3.7951   44.263   4.7709   38.531   7.4251   48.294   6.2262   60.931   6.0930   68.779   4.5262 -7.848122 7.590230 
1 1 1   12   30   23 o   35.506   5.7105   14.702   4.0912   8.8287   6.4145   18.730   5.3118   28.632   9.5482   42.381   6.2668 -13.74870 11.42109 
1 1 1   12   30   24 o   31.701   5.9826   10.106   4.0093   17.896   6.5560   5.4517   5.0673   39.865   8.4769   23.536   8.4444 16.32921 11.96516 
1 1 1   12   30   25 o   84.514   3.8636   74.446   5.3986   74.164   11.431   74.527   6.1248   83.454   6.8485   85.574   3.5786 -2.120338 7.727124 
1 1 1   12   30   26 o   31.917   5.6785   12.296   3.9222   5.9364   6.4084   16.105   4.9597   24.879   9.4052   38.956   6.3657 -14.07730 11.35697 
1 1 1   12   30   27 o   76.045   3.4753   60.264   5.2641   63.192   7.2533   57.005   7.6516   78.157   4.6402   73.933   5.1747 4.224342 6.950514 
1 1 1   12   30   28 o   57.590   4.9084   37.814   4.8236   31.431   9.1919   40.240   5.6664   52.813   8.7023   62.366   4.5429 -9.553108 9.816702 
1 1 1   12   30   29 o   34.737   7.0327   11.429   4.4400   23.865   9.8129   8.2278   4.9788   42.856   11.290   26.617   8.3885 16.23916 14.06535 
1 1 1   12   30   30 o   52.640   5.0795   25.822   4.6550   42.985   10.066   21.153   5.2501   61.020   8.2480   44.259   5.9311 16.76101 10.15908 
1 1 1   12   30   31 o   26.744   6.6807   8.7445   4.3800   4.7909   9.0802   9.9433   5.0001   24.715   10.506   28.774   8.2559 -4.058800 13.36140 
1 1 1   12   30   32 o   24.434   6.9578   6.2514   5.0546   5.1404   9.0593   6.7537   6.0908   24.504   10.457   24.365   9.1812 0.1395264 13.91562 
1 1 1   12   30   33 o   57.803   5.0391   0.0000   0.0000  ?   ?    36.020   5.8255  ?   ?    57.803   5.0391      ?      ? 
1 1 1   12   30   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   30   35 o   24.047   10.610   5.3564   9.9666   5.3564   9.9666  ?   ?    24.047   10.610  ?   ?       ?      ? 
1 1 1   12   30   36 o   17.344   8.3924  -7.7855   8.9586  -7.7855   8.9586  ?   ?    17.344   8.3924  ?   ?       ?      ? 
1 1 1   12   30   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   31    0 o  193.501   2.9258  382.095   10.118  363.303   18.969  389.567   11.962  189.894   5.0024  197.107   3.0361 0.000000 0.000000 
1 1 1   12   31    1 o   96.182   2.0481   93.697   3.7390   95.632   4.6368   90.099   6.3225   97.672   2.3737   94.691   3.3385 2.980446 4.096280 
1 1 1   12   31    2 o  124.804   1.5471  156.009   3.8604  158.924   5.5452  153.268   5.3776  125.933   2.2016  123.675   2.1741 2.258141 3.094181 
1 1 1   12   31    3 o   68.296   2.0957   46.794   2.8615   48.655   4.0967   45.021   3.9986   69.623   2.9420   66.969   2.9855 2.653969 4.191493 
1 1 1   12   31    4 o   36.224   3.9090   13.923   2.6334   18.694   3.7201   9.1309   3.7284   43.063   4.3193   29.384   6.5164 13.67869 7.817924 
1 1 1   12   31    5 o   71.139   2.2491   50.851   3.1045   50.743   5.0401   50.918   3.9409   71.040   3.5474   71.238   2.7660 -0.1983032 4.498279 
1 1 1   12   31    6 o  148.725   1.8914  222.727   5.1820  219.741   9.3426  224.054   6.2278  147.910   3.1582  149.541   2.0823 -1.630737 3.782868 
1 1 1   12   31    7 o  126.013   1.7390  159.181   4.3752  158.393   6.0059  160.073   6.3866  125.691   2.3892  126.336   2.5276 -0.6453705 3.478070 
1 1 1   12   31    8 o  177.421   1.8678  316.835   6.5631  308.148   9.9277  323.579   8.7473  175.210   2.8331  179.632   2.4348 -4.421783 3.735576 
1 1 1   12   31    9 o  105.547   2.2780  111.783   4.6840  112.752   7.5445  111.176   5.9751  105.860   3.5635  105.235   2.8389 0.6248779 4.556079 
1 1 1   12   31   10 o  177.743   2.1711  317.297   7.7029  318.948   11.263  315.846   10.558  178.152   3.1610  177.333   2.9770 0.8193054 4.342138 
1 1 1   12   31   11 o   86.882   3.0513   76.411   4.6989   75.704   9.0345   76.674   5.5016   86.417   5.2273   87.346   3.1493 -0.9294739 6.102648 
1 1 1   12   31   12 o  229.074   2.4969  535.977   9.9408  512.099   19.526  544.332   11.550  225.208   4.3350  232.941   2.4791 -7.732544 4.993843 
1 1 1   12   31   13 o   75.645   2.9280   58.425   4.2953   54.804   6.8614   60.759   5.5081   73.603   4.6611   77.687   3.5451 -4.084213 5.856056 
1 1 1   12   31   14 o  104.587   2.5065  110.904   5.1606  105.646   7.9310  114.765   6.7961  102.351   3.8744  106.823   3.1810 -4.472153 5.012974 
1 1 1   12   31   15 o   74.513   2.9843   55.629   4.3423   58.391   7.0098   53.909   5.5314   75.921   4.6165   73.104   3.7833 2.817436 5.968681 
1 1 1   12   31   16 o   56.071   4.3426   34.485   4.5021   24.648   7.2168   40.752   5.7604   48.749   7.4021   63.394   4.5433 -14.64568 8.685198 
1 1 1   12   31   17 o   60.068   3.6537   37.175   4.0006   35.942   7.2884   37.707   4.7860   59.091   6.1670   61.045   3.9200 -1.953747 7.307470 
1 1 1   12   31   18 o   44.084   4.7636   19.240   3.9896   23.300   7.0570   17.333   4.8366   47.145   7.4843   41.023   5.8950 6.121498 9.527103 
1 1 1   12   31   19 o  132.208   2.5421   0.0000   0.0000  ?   ?   175.807   6.7216  ?   ?   132.208   2.5421      ?      ? 
1 1 1   12   31   20 f  129.987   2.9742  178.074   6.0998  161.612   13.486  182.308   6.8393  125.374   5.3785  134.599   2.5406 -9.225372 5.948318 
1 1 1   12   31   21 o   62.356   3.2881   38.987   3.8059   41.917   6.8941   37.703   4.5644   63.762   5.4062   60.951   3.7443 2.810699 6.576201 
1 1 1   12   31   22 o   92.318   2.7354   86.521   4.9418   87.534   7.8596   85.859   6.3552   92.605   4.2436   92.031   3.4528 0.5738449 5.470818 
1 1 1   12   31   23 o   28.296   5.9339   6.6385   3.8990   16.421   6.6751   1.5725   4.8037   37.819   8.9526   18.773   7.7908 19.04577 11.86790 
1 1 1   12   31   24 o   32.525   5.6988   12.495   3.9271   6.9844   6.2642   16.063   5.0406   26.076   9.3855   38.974   6.4666 -12.89752 11.39759 
1 1 1   12   31   25 o   47.957   4.0627   24.211   3.8696   24.204   5.8156   24.217   5.1835   47.805   6.0826   48.108   5.3874 -0.3024483 8.125416 
1 1 1   12   31   26 o   31.831   6.9925   9.2472   4.4782   19.385   9.1303   6.0359   5.1387   39.583   11.092   24.079   8.5171 15.50364 13.98498 
1 1 1   12   31   27 o   23.005   6.5782   3.4055   4.3009   7.0005   8.0590   1.9739   5.0857   26.669   10.429   19.342   8.0208 7.327066 13.15633 
1 1 1   12   31   28 o   36.732   6.8497   14.724   4.4806   21.193   9.4261   12.835   5.0927   40.216   11.271   33.247   7.7875 6.969444 13.69946 
1 1 1   12   31   29 o   49.766   5.6449   28.890   4.8278   27.659   9.0134   29.386   5.7171   47.076   9.8876   52.456   5.4494 -5.380436 11.28987 
1 1 1   12   31   30 o   21.980   6.0670   4.2206   4.3029  -5.2519   8.3892   7.6021   5.0124   18.535   8.7174   25.425   8.4404 -6.890100 12.13401 
1 1 1   12   31   31 o   67.642   4.5638   50.040   5.1504   52.288   10.756   49.371   5.8668   66.692   8.0636   68.591   4.2767 -1.898766 9.127531 
1 1 1   12   31   32 o   18.643   7.8367   0.0000   0.0000  ?   ?    2.2529   4.9603  ?   ?    18.643   7.8367      ?      ? 
1 1 1   12   31   33 o   30.804   9.4619   0.0000   0.0000  ?   ?    12.852   6.3892  ?   ?    30.804   9.4619      ?      ? 
1 1 1   12   31   34 o   33.236   12.159   0.0000   0.0000  ?   ?    18.325   10.550  ?   ?    33.236   12.159      ?      ? 
1 1 1   12   31   35 o   16.379   7.9911   0.0000   0.0000  ?   ?   -9.5284   8.5628  ?   ?    16.379   7.9911      ?      ? 
1 1 1   12   31   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   32    0 o   38.631   6.3798   17.937   4.1899   20.860   5.5155   13.949   6.4428   44.735   6.3448   32.527   11.070 0.000000 0.000000 
1 1 1   12   32    1 o   21.458   5.5673   3.8612   3.1569   4.8657   4.1500   2.4816   4.8635   22.549   7.6801   20.368   8.0621 2.181957 11.13465 
1 1 1   12   32    2 o  153.977   1.6132  237.588   4.9669  230.816   6.9529  244.644   7.0979  151.736   2.2911  156.218   2.2718 -4.482330 3.226486 
1 1 1   12   32    3 o   81.902   1.9424   67.559   3.1701   71.374   4.3867   63.388   4.5865   84.346   2.6004   79.457   2.8861 4.888275 3.884827 
1 1 1   12   32    4 f  124.495   1.5325  155.271   3.8143  157.845   5.4875  152.864   5.3057  125.490   2.1864  123.500   2.1481 1.990692 3.065051 
1 1 1   12   32    5 o  110.646   1.6236  122.793   3.5120  122.506   5.5872  122.980   4.5156  110.509   2.5279  110.783   2.0380 -0.2742538 3.247150 
1 1 1   12   32    6 o   30.534   5.1772   10.388   2.8616   7.8154   5.8294   11.204   3.2846   27.795   9.1023   33.272   4.9359 -5.476954 10.35449 
1 1 1   12   32    7 o   53.574   3.1763   29.086   3.3652   34.711   4.8299   23.779   4.6915   58.668   4.1163   48.480   4.8386 10.18760 6.352594 
1 1 1   12   32    8 o  143.529   2.4450   0.0000   0.0000  ?   ?   206.631   7.0185  ?   ?   143.529   2.4450      ?      ? 
1 1 1   12   32    9 f   39.395   5.7973   15.614   4.2598   20.527   7.3324   13.111   5.2335   43.767   8.6852   35.022   7.6813 8.745052 11.59461 
1 1 1   12   32   10 o  178.291   2.4453  320.419   8.0165  318.610   14.522  321.212   9.6141  177.704   4.0860  178.878   2.6873 -1.174103 4.890511 
1 1 1   12   32   11 o   49.850   4.8588   28.816   4.1677   15.065   6.3344   39.313   5.5344   37.342   8.6453   62.359   4.4376 -25.01693 9.717647 
1 1 1   12   32   12 o  120.520   2.2726  147.950   5.3699  135.810   8.2640  156.822   7.0645  116.105   3.5589  124.935   2.8273 -8.829948 4.545236 
1 1 1   12   32   13 o   57.546   3.7734   34.566   4.2148   29.220   6.4711   38.506   5.5546   53.435   6.0551   61.656   4.5045 -8.220852 7.546847 
1 1 1   12   32   14 o  146.936   2.0681  218.108   5.8291  213.937   9.6825  220.480   7.3002  145.702   3.3227  148.170   2.4634 -2.468033 4.136278 
1 1 1   12   32   15 o   17.597   5.3027  -0.0828   3.4263  -5.3732   5.9794   2.5036   4.1808   15.990   7.4873   19.203   7.5109 -3.213547 10.60538 
1 1 1   12   32   16 o   79.052   3.8776   64.009   4.7615   64.257   11.007   63.951   5.2812   78.512   7.0098   79.592   3.3176 -1.080048 7.755246 
1 1 1   12   32   17 f   43.007   4.5747   18.269   3.8078   22.985   6.4578   15.755   4.7146   46.956   6.8765   39.058   6.0354 7.897243 9.149419 
1 1 1   12   32   18 o   61.091   3.7210   37.672   4.5036   45.603   6.8516   31.639   5.9760   66.695   5.1365   55.486   5.3851 11.20945 7.441991 
1 1 1   12   32   19 o   56.319   3.6671   32.427   3.8502   33.121   6.8308   32.103   4.6612   56.481   6.0470   56.157   4.1502 0.3248520 7.334188 
1 1 1   12   32   20 o   66.521   3.4705   47.048   4.4341   37.543   6.8290   53.975   5.8302   60.215   5.6705   72.828   4.0027 -12.61308 6.940950 
1 1 1   12   32   21 o   26.607   5.6987   7.6975   3.9577  -0.8572   6.4855   12.774   4.9958   19.293   8.5297   33.921   7.5595 -14.62860 11.39744 
1 1 1   12   32   22 o   51.654   4.0166   27.062   3.9909   30.884   6.7941   25.049   4.9314   54.111   6.2780   49.197   5.0118 4.913696 8.033142 
1 1 1   12   32   23 o   44.973   6.3267   23.384   4.7687   21.829   9.7061   23.879   5.4750   42.200   11.280   47.746   5.7335 -5.545738 12.65331 
1 1 1   12   32   24 o   57.927   5.4667   39.883   4.8548   31.784   10.018   42.368   5.5500   51.737   10.040   64.117   4.3281 -12.37949 10.93341 
1 1 1   12   32   25 o   47.870   4.9914   21.427   4.3624   33.820   8.6076   17.143   5.0605   55.578   7.7437   40.162   6.3000 15.41585 9.982717 
1 1 1   12   32   26 o   45.842   6.4223   23.931   5.5180   26.557   9.4348   22.566   6.8028   46.474   10.411   45.210   7.5234 1.264053 12.84468 
1 1 1   12   32   27 o   57.545   4.9952   35.762   5.5934   40.509   9.2187   32.996   7.0367   59.990   7.6836   55.101   6.3852 4.888554 9.990426 
1 1 1   12   32   28 o   35.123   6.3592   16.011   4.4598   11.478   8.4998   17.733   5.2388   30.057   10.921   40.188   6.5178 -10.13168 12.71848 
1 1 1   12   32   29 o   17.659   5.7833  -2.3645   4.2160  -1.2289   8.3229  -2.7565   4.8898   20.377   9.2734   14.941   6.9129 5.436237 11.56651 
1 1 1   12   32   30 o   27.356   6.5626   4.1442   4.2507   20.696   8.8616  -0.8025   4.8444   38.638   10.960   16.074   7.2208 22.56415 13.12513 
1 1 1   12   32   31 o   33.602   6.9469   14.289   4.5755   18.266   8.7562   12.795   5.3665   35.309   11.124   31.896   8.3246 3.413383 13.89386 
1 1 1   12   32   32 o   26.570   10.946   0.0000   0.0000  ?   ?    9.2684   9.3847  ?   ?    26.570   10.946      ?      ? 
1 1 1   12   32   33 o   24.232   9.5964   0.0000   0.0000  ?   ?    7.1779   6.8938  ?   ?    24.232   9.5964      ?      ? 
1 1 1   12   32   34 o   20.960   9.5362   0.0000   0.0000  ?   ?    1.1756   8.7878  ?   ?    20.960   9.5362      ?      ? 
1 1 1   12   32   35 o   21.708   9.9804   0.0000   0.0000  ?   ?    2.6281   9.9921  ?   ?    21.708   9.9804      ?      ? 
1 1 1   12   33    0 o   27.424   7.1174   10.259   3.6849   8.2965   5.1931   12.249   5.2295   23.754   10.483   31.094   9.6303 0.000000 0.000000 
1 1 1   12   33    1 o  129.702   1.6923  168.471   4.3042  167.461   5.5570  169.984   6.8049  129.254   2.1497  130.150   2.6142 -0.8961487 3.384575 
1 1 1   12   33    2 o   38.001   3.4651   14.624   2.6326   14.402   3.7548   14.839   3.6921   37.710   4.9785   38.292   4.8210 -0.5822449 6.930192 
1 1 1   12   33    3 o   77.736   1.9970   60.767   3.0924   59.621   4.5580   61.746   4.2095   77.040   2.9582   78.432   2.6835 -1.392303 3.994022 
1 1 1   12   33    4 o   69.297   2.2011   48.134   3.0322   49.415   4.5713   47.127   4.0519   70.101   3.2605   68.493   2.9579 1.608017 4.402297 
1 1 1   12   33    5 o   59.103   2.5183   35.150   2.9693   35.413   4.3642   34.923   4.0516   59.296   3.6800   58.910   3.4388 0.3857689 5.036584 
1 1 1   12   33    6 o   90.571   2.5650   85.056   3.8109   78.328   8.0511   86.999   4.3263   88.005   4.5742   93.137   2.3225 -5.131668 5.130065 
1 1 1   12   33    7 o   30.279   5.2807   9.8154   3.1579   9.8817   4.1804   9.7273   4.8195   30.440   7.0072   30.118   7.9021 0.3219070 10.56142 
1 1 1   12   33    8 o  179.553   2.1158  323.730   7.4868  325.946   11.640  322.167   9.7775  179.999   3.2335  179.106   2.7295 0.8923340 4.231506 
1 1 1   12   33    9 f   21.227   6.2558   0.9148   4.2903   3.6536   7.0760  -0.6774   5.3951   24.295   9.6904   18.158   7.9141 6.136837 12.51150 
1 1 1   12   33   10 o  212.666   2.0661  452.966   8.4093  460.857   14.170  448.676   10.448  213.926   3.3119  211.407   2.4711 2.518845 4.132162 
1 1 1   12   33   11 o  105.359   2.3347  111.588   4.7712  112.882   7.7770  110.807   6.0419  105.753   3.6769  104.965   2.8781 0.7882767 4.669387 
1 1 1   12   33   12 o  119.818   2.1850  143.885   5.0731  147.480   8.3158  141.754   6.4025  120.902   3.4391  118.735   2.6961 2.167656 4.369930 
1 1 1   12   33   13 o   47.009   4.5552   24.951   3.7985   17.065   6.0725   30.020   4.8685   39.676   7.9331   54.341   4.4796 -14.66545 9.110445 
1 1 1   12   33   14 o   67.936   3.0730   47.457   4.0362   44.681   6.4993   49.199   5.1496   66.146   4.9129   69.726   3.6928 -3.580017 6.145953 
1 1 1   12   33   15 o   36.584   6.5889   0.0000   0.0000  ?   ?    14.291   4.6452  ?   ?    36.584   6.5889      ?      ? 
1 1 1   12   33   16 o   60.133   4.1756   33.652   3.9628   43.822   9.5241   31.522   4.3579   64.530   7.3796   55.736   3.9094 8.793407 8.351171 
1 1 1   12   33   17 o   23.294   5.8267   2.0058   3.6059   11.250   6.4980  -2.1077   4.3345   31.721   9.5022   14.867   6.7460 16.85412 11.65335 
1 1 1   12   33   18 o   78.237   3.3953   62.537   5.2967   60.152   7.1663   65.409   7.8635   76.649   4.6748   79.825   4.9254 -3.176651 6.790680 
1 1 1   12   33   19 o   46.851   4.4050   22.034   4.0396   28.895   6.5306   17.782   5.1412   52.513   6.2181   41.188   6.2411 11.32478 8.809968 
1 1 1   12   33   20 o   87.893   2.7329   78.785   4.7571   79.421   7.2604   78.307   6.2971   88.080   4.1215   87.705   3.5899 0.3744507 5.465733 
1 1 1   12   33   21 o   27.276   6.0362   8.3726   3.7033   6.6061   5.7819   9.6013   4.8222   25.344   9.0274   29.208   8.0157 -3.864130 12.07247 
1 1 1   12   33   22 o   62.284   3.5862   41.249   4.3593   34.253   6.5110   46.933   5.8689   57.067   5.7047   67.500   4.3473 -10.43322 7.172379 
1 1 1   12   33   23 o   57.830   3.6388   34.897   4.1396   34.561   6.4355   35.134   5.4066   57.373   5.6084   58.287   4.6380 -0.9131546 7.277684 
1 1 1   12   33   24 o   61.577   4.3942   0.0000   0.0000  ?   ?    39.137   5.4116  ?   ?    61.577   4.3942      ?      ? 
1 1 1   12   33   25 f   66.721   4.3450   48.623   5.0425   45.828   9.7260   49.650   5.8970   64.195   7.5754   69.248   4.2579 -5.052917 8.689994 
1 1 1   12   33   26 o   46.603   5.6594   24.721   5.1237   29.345   7.6729   21.000   6.8833   51.081   7.5105   42.125   8.4681 8.956501 11.31880 
1 1 1   12   33   27 o   48.284   6.1272   32.580   4.6845   18.325   9.2144   37.548   5.4400   36.709   11.381   59.859   4.5440 -23.14984 12.25433 
1 1 1   12   33   28 o   19.850   6.1155   1.6190   4.2559  -1.9400   8.6515   2.7552   4.8883   20.286   9.3097   19.415   7.9327 0.8706570 12.23106 
1 1 1   12   33   29 o   32.535   5.7594   16.083   4.6095  -1.0614   9.7501   21.018   5.2309   21.378   9.8413   43.693   5.9861 -22.31478 11.51883 
1 1 1   12   33   30 o   21.607   6.9034   1.3640   6.2922   0.6466   8.3363   2.3140   9.5922   20.696   9.3749   22.518   10.136 -1.822514 13.80673 
1 1 1   12   33   31 o   19.465   8.1407   0.0000   0.0000  ?   ?    2.9168   5.3080  ?   ?    19.465   8.1407      ?      ? 
1 1 1   12   33   32 o   21.758   9.0355   0.0000   0.0000  ?   ?    4.6251   6.4676  ?   ?    21.758   9.0355      ?      ? 
1 1 1   12   33   33 o   45.213   11.159   0.0000   0.0000  ?   ?    30.223   10.042  ?   ?    45.213   11.159      ?      ? 
1 1 1   12   33   34 o   21.785   9.9626   0.0000   0.0000  ?   ?    3.0580   9.8100  ?   ?    21.785   9.9626      ?      ? 
1 1 1   12   34    0 o   68.435   3.0955   47.637   4.1995   45.825   5.8642   49.545   6.0166   67.075   4.4103   69.795   4.3449 0.000000 0.000000 
1 1 1   12   34    1 o   50.994   2.6645   26.273   2.7121   27.503   3.7829   24.972   3.8904   52.241   3.6206   49.748   3.9101 2.493454 5.328949 
1 1 1   12   34    2 o   41.772   3.2818   17.581   2.7145   21.285   3.9913   14.393   3.7028   45.877   4.3500   37.667   4.9151 8.209877 6.563597 
1 1 1   12   34    3 f   63.472   2.2806   40.602   2.8864   39.685   4.2221   41.405   3.9549   62.782   3.3625   64.163   3.0819 -1.380783 4.561221 
1 1 1   12   34    4 o   25.248   4.8808   6.8577   2.5660   5.3789   3.8454   8.0447   3.4452   23.006   7.3852   27.489   6.3834 -4.482983 9.761645 
1 1 1   12   34    5 o  101.704   1.7296  103.965   3.4990  102.501   5.2075  105.171   4.7244  101.029   2.5772  102.380   2.3073 -1.350296 3.459159 
1 1 1   12   34    6 o   33.203   5.1131   10.587   2.9079   14.467   6.0592   9.4260   3.3146   36.501   8.4586   29.905   5.7469 6.595732 10.22622 
1 1 1   12   34    7 o   58.949   2.5176   33.462   2.8022   39.879   5.0171   30.553   3.3783   62.803   3.9943   55.095   3.0659 7.707615 5.035253 
1 1 1   12   34    8 o   52.187   3.8269   27.595   3.9118   28.932   6.2548   26.736   5.0131   53.115   5.8880   51.258   4.8901 1.856590 7.653846 
1 1 1   12   34    9 o   72.700   3.3084   54.112   4.7339   42.702   6.6202   66.050   6.7718   64.685   5.1172   80.715   4.1949 -16.02973 6.616881 
1 1 1   12   34   10 o   66.643   2.9950   44.954   3.8787   45.618   6.2937   44.547   4.9252   66.924   4.7021   66.362   3.7109 0.5622559 5.990062 
1 1 1   12   34   11 o   73.700   3.1820   53.403   4.2248   59.663   8.1338   51.091   4.9441   76.297   5.3303   71.102   3.4768 5.195335 6.363988 
1 1 1   12   34   12 o   60.120   3.2660   37.211   3.7810   35.371   6.1632   38.321   4.7878   58.753   5.2450   61.487   3.8933 -2.734856 6.532082 
1 1 1   12   34   13 o   36.981   5.2149   16.429   3.6040   8.9122   5.8912   20.924   4.5560   28.750   9.1321   45.212   5.0384 -16.46215 10.42978 
1 1 1   12   34   14 o  123.956   2.1434  153.994   5.1272  159.099   8.5048  151.080   6.4263  125.418   3.3906  122.495   2.6231 2.922920 4.286791 
1 1 1   12   34   15 o   38.562   5.1560   16.020   3.8758   15.212   5.7166   16.707   5.2726   37.159   7.9262   39.965   6.5965 -2.806217 10.31201 
1 1 1   12   34   16 o  140.106   2.2093  197.513   6.1126  203.968   9.4894  192.934   7.9915  141.946   3.3426  138.266   2.8899 3.680359 4.418646 
1 1 1   12   34   17 o   51.574   4.5787   27.404   4.6571   24.663   6.0076   31.533   7.3723   48.519   6.1910   54.629   6.7476 -6.110600 9.157387 
1 1 1   12   34   18 o   67.950   3.1327   47.610   4.1142   46.720   6.7020   48.148   5.2117   67.197   4.9869   68.703   3.7929 -1.506393 6.265386 
1 1 1   12   34   19 o   92.173   2.5705   86.421   4.6472   86.921   7.3300   86.085   6.0092   92.236   3.9735   92.111   3.2619 0.1251602 5.140905 
1 1 1   12   34   20 o   38.244   5.2535   16.394   3.8428   14.665   6.0305   17.576   4.9863   35.714   8.5446   40.773   6.1146 -5.059048 10.50706 
1 1 1   12   34   21 o   30.742   6.1180   10.816   3.8791   11.918   6.0149   10.032   5.0757   31.918   9.0222   29.565   8.2656 2.352261 12.23603 
1 1 1   12   34   22 o   76.619   3.8405   63.914   5.1689   55.844   9.6599   67.152   6.1186   72.205   6.6893   81.033   3.7753 -8.828407 7.681101 
1 1 1   12   34   23 o   20.375   6.1204   1.9615   4.0753   0.3653   7.6922   2.5843   4.8050   21.205   9.3432   19.545   7.9082 1.660295 12.24074 
1 1 1   12   34   24 f   25.783   6.8018   6.1032   4.3317   11.242   8.2421   4.1422   5.0916   30.194   10.776   21.371   8.3030 8.823288 13.60366 
1 1 1   12   34   25 o   44.438   5.3835   17.414   3.9839   34.188   9.2138   13.557   4.4182   54.173   8.5040   34.702   6.6038 19.47126 10.76703 
1 1 1   12   34   26 o   38.634   6.4757   21.598   4.7622   10.530   10.234   24.656   5.3802   29.356   11.671   47.912   5.6146 -18.55598 12.95142 
1 1 1   12   34   27 o   23.241   6.8719   2.7992   4.4377   10.598   9.7648   0.7693   4.9819   28.869   11.425   17.613   7.6398 11.25600 13.74373 
1 1 1   12   34   28 o   22.608   6.2869   5.3977   4.2464   1.8409   7.5343   7.0535   5.1406   20.973   9.2431   24.242   8.5244 -3.269493 12.57379 
1 1 1   12   34   29 o   16.008   5.3658  -4.5053   4.5094  -3.3712   6.9820  -5.3170   5.9066   17.176   8.0515   14.839   7.0952 2.336887 10.73164 
1 1 1   12   34   30 o   25.536   7.0820   6.7874   4.5252   13.455   9.6662   4.9159   5.1210   29.731   11.463   21.342   8.3197 8.388416 14.16405 
1 1 1   12   34   31 o   51.525   6.6676   0.0000   0.0000  ?   ?    30.658   6.8710  ?   ?    51.525   6.6676      ?      ? 
1 1 1   12   34   32 o   12.195   6.0851   0.0000   0.0000  ?   ?  -13.1019   6.0694  ?   ?    12.195   6.0851      ?      ? 
1 1 1   12   34   33 o   19.568   9.3846   0.0000   0.0000  ?   ?   -3.1929   10.535  ?   ?    19.568   9.3846      ?      ? 
1 1 1   12   35    0 o   14.509   6.3710   1.8425   3.6051   0.6492   5.7526   2.6142   4.6262   14.125   9.1047   14.892   8.9141 0.000000 0.000000 
1 1 1   12   35    1 f   29.679   4.6603   11.073   2.9869   15.999   3.6891   1.6979   5.0894   39.669   4.6499   19.690   8.0778 19.97902 9.320513 
1 1 1   12   35    2 o   97.184   1.7848   95.166   3.4597  100.004   4.8055   89.960   4.9848   99.776   2.4082   94.591   2.6349 5.185028 3.569582 
1 1 1   12   35    3 o   53.005   2.6023   28.550   2.7415   31.719   3.8400   25.257   3.9152   56.058   3.4250   49.952   3.9189 6.106342 5.204684 
1 1 1   12   35    4 o  113.644   1.6040  129.706   3.6442  130.227   5.0870  129.158   5.2230  113.885   2.2334  113.403   2.3028 0.4828949 3.207979 
1 1 1   12   35    5 o   78.571   1.8584   61.881   2.9133   65.025   4.3060   59.228   3.9562   80.396   2.6780   76.746   2.5774 3.650192 3.716831 
1 1 1   12   35    6 o   76.706   2.4446   58.533   3.2467   61.284   6.5584   57.639   3.7367   77.690   4.2209   75.722   2.4674 1.967506 4.889154 
1 1 1   12   35    7 o   27.676   4.6559   7.9029   2.4060   9.3168   4.2972   7.2572   2.9038   29.276   7.3450   26.077   5.7235 3.198711 9.311710 
1 1 1   12   35    8 f   16.688   5.2233  -0.8814   3.2756  -1.8532   5.7657  -0.4183   3.9803   17.732   7.9236   15.644   6.8079 2.087592 10.44660 
1 1 1   12   35    9 o   53.904   3.4643   27.545   3.5973   39.759   6.1177   21.091   4.4474   62.376   4.9039   45.432   4.8946 16.94341 6.928566 
1 1 1   12   35   10 o   13.340   4.5398  -7.4615   3.5560  -5.4933   5.3399  -9.0298   4.7666   14.707   6.9281   11.973   5.8685 2.734346 9.079579 
1 1 1   12   35   11 o   21.809   5.8808   3.6967   3.6654   1.4183   5.4730   5.5497   4.9358   19.838   8.2795   23.780   8.3537 -3.942192 11.76154 
1 1 1   12   35   12 o   43.313   4.8518   20.843   3.8992   15.503   5.9390   24.889   5.1692   37.444   8.1572   49.181   5.2553 -11.73661 9.703549 
1 1 1   12   35   13 o   26.954   6.4676   7.7466   4.1413   5.4348   7.1808   8.8987   5.0692   25.475   9.8681   28.434   8.3632 -2.958487 12.93530 
1 1 1   12   35   14 o   56.777   3.6588   33.860   4.0607   29.262   6.1499   37.414   5.4069   53.078   5.7933   60.475   4.4704 -7.396942 7.317512 
1 1 1   12   35   15 o   36.857   6.2989   18.470   4.2375   7.1888   9.9377   20.977   4.6847   28.705   11.473   45.010   5.2041 -16.30446 12.59773 
1 1 1   12   35   16 o   41.134   4.8751   19.882   3.5775   13.298   5.8181   23.884   4.5366   34.137   8.5356   48.131   4.7127 -13.99419 9.750226 
1 1 1   12   35   17 o   89.349   4.6379   0.0000   0.0000  ?   ?    82.197   8.2879  ?   ?    89.349   4.6379      ?      ? 
1 1 1   12   35   18 o   44.475   4.5422   21.238   3.9631   19.683   6.0764   22.390   5.2282   42.748   7.1073   46.203   5.6579 -3.454941 9.084342 
1 1 1   12   35   19 o   83.083   2.7420   70.172   4.4851   73.788   7.0602   67.725   5.8076   84.710   4.1673   81.456   3.5649 3.254036 5.484005 
1 1 1   12   35   20 o   66.265   3.5361   45.607   4.6756   41.611   6.5188   49.840   6.7098   63.198   5.1575   69.332   4.8389 -6.134445 7.072121 
1 1 1   12   35   21 o   62.553   4.1862   44.035   4.7008   34.770   8.1878   48.591   5.7414   56.436   7.2541   68.670   4.1804 -12.23407 8.372435 
1 1 1   12   35   22 o   46.567   5.6931   26.531   4.2308   21.178   8.5377   28.273   4.8709   41.086   10.380   52.049   4.6792 -10.96273 11.38616 
1 1 1   12   35   23 o   53.535   5.1109   0.0000   0.0000  ?   ?    30.318   5.4723  ?   ?    53.535   5.1109      ?      ? 
1 1 1   12   35   24 o   55.920   5.6178   39.160   4.7656   29.706   9.7340   42.140   5.4654   48.270   10.381   63.569   4.2988 -15.29877 11.23554 
1 1 1   12   35   25 o   19.069   6.0961  -1.7742   4.9881   2.0920   7.5887  -4.7152   6.6188   21.642   9.4089   16.495   7.7538 5.146406 12.19216 
1 1 1   12   35   26 o   47.751   5.6690   27.863   4.5064   24.680   8.6542   29.048   5.2785   43.391   10.144   52.110   5.0648 -8.718212 11.33805 
1 1 1   12   35   27 o   61.749   4.6122   42.238   5.2567   45.245   9.5012   40.911   6.3106   61.949   7.6685   61.548   5.1266 0.4016228 9.224321 
1 1 1   12   35   28 o   33.326   6.4048   16.510   4.7714   7.8683   9.8283   19.176   5.4578   25.742   10.936   40.909   6.6706 -15.16740 12.80952 
1 1 1   12   35   29 o   31.501   7.1915   12.131   4.4525   18.939   9.7057   10.317   5.0108   34.597   11.745   28.406   8.3021 6.190971 14.38299 
1 1 1   12   35   30 o   18.860   8.2389   0.0000   0.0000  ?   ?    1.7040   5.8748  ?   ?    18.860   8.2389      ?      ? 
1 1 1   12   35   31 o   21.157   8.7421   0.0000   0.0000  ?   ?    4.4150   6.0074  ?   ?    21.157   8.7421      ?      ? 
1 1 1   12   35   32 o   26.365   10.903   0.0000   0.0000  ?   ?    11.733   9.3577  ?   ?    26.365   10.903      ?      ? 
1 1 1   12   36    0 o   40.973   4.7421   17.800   3.5721   21.534   5.4128   14.919   4.7545   45.682   5.9216   36.263   7.4085 0.000000 0.000000 
1 1 1   12   36    1 o   50.101   2.9732   25.607   2.9133   26.023   3.7657   24.986   4.5980   50.696   3.7140   49.505   4.6440 1.191647 5.946465 
1 1 1   12   36    2 o   57.967   2.3023   33.919   2.6686   34.894   3.8023   32.973   3.7463   58.792   3.2337   57.143   3.2780 1.648472 4.604566 
1 1 1   12   36    3 o   80.176   1.8136   64.691   2.9065   62.165   4.1079   67.224   4.1130   78.599   2.6132   81.753   2.5155 -3.154434 3.627188 
1 1 1   12   36    4 o   82.136   1.8118   67.892   2.9749   67.229   4.2594   68.523   4.1568   81.736   2.6056   82.536   2.5182 -0.7998047 3.623585 
1 1 1   12   36    5 f   48.349   2.6720   23.793   2.5528   28.449   3.6559   19.363   3.5663   53.039   3.4464   43.659   4.0843 9.380024 5.344031 
1 1 1   12   36    6 o   27.760   5.2806   7.4494   2.6709   10.711   5.4494   6.4182   3.0642   31.110   8.5137   24.411   6.2496 6.699421 10.56126 
1 1 1   12   36    7 o   99.299   1.8655   99.402   3.6785  100.199   4.9291   98.401   5.5263   99.792   2.4697   98.807   2.7965 0.9850693 3.730958 
1 1 1   12   36    8 o   89.179   2.6385   80.415   4.6972   76.265   6.4082   85.234   6.9054   86.713   3.6951   91.645   3.7674 -4.932030 5.277032 
1 1 1   12   36    9 o  111.894   2.2048  127.701   4.7679  121.643   7.7155  131.443   6.0645  109.568   3.5208  114.220   2.6548 -4.651062 4.409548 
1 1 1   12   36   10 o  118.517   2.1296  142.927   4.9293  136.630   7.7694  147.169   6.3772  116.180   3.3437  120.853   2.6384 -4.673752 4.259285 
1 1 1   12   36   11 o   23.970   6.0379   5.6655   3.6495   5.1703   5.3904   6.0847   4.9588   23.559   8.6839   24.381   8.3914 -0.8225689 12.07582 
1 1 1   12   36   12 o   40.780   4.5301   16.594   3.4966   23.897   5.8086   12.444   4.3789   47.760   6.0810   33.799   6.7163 13.96087 9.060194 
1 1 1   12   36   13 f   45.102   4.0576   20.455   3.5842   25.724   5.8316   17.256   4.5438   49.538   5.8860   40.666   5.5867 8.871822 8.115125 
1 1 1   12   36   14 o   55.384   3.5883   32.447   3.7620   29.426   6.2622   34.154   4.7057   52.984   5.9095   57.784   4.0718 -4.799725 7.176519 
1 1 1   12   36   15 f   42.900   5.0714   20.674   4.0747   16.562   6.2734   23.674   5.3590   38.195   8.4377   47.604   5.6287 -9.408325 10.14289 
1 1 1   12   36   16 o   87.424   2.7608   78.108   4.7846   79.500   7.2904   77.054   6.3412   87.977   4.1434   86.871   3.6498 1.106239 5.521636 
1 1 1   12   36   17 o   21.961   5.8233   3.9250   3.4740   6.9499   5.5169   1.9374   4.4720   25.388   8.8401   18.535   7.5826 6.853390 11.64653 
1 1 1   12   36   18 o   85.478   2.6791   74.230   4.5456   78.584   6.9386   70.956   6.0165   87.572   3.9616   83.385   3.6077 4.186775 5.358158 
1 1 1   12   36   19 o   26.010   6.4013   7.6402   4.1331   3.6527   7.7147   9.2455   4.8949   23.661   9.8495   28.359   8.1788 -4.697525 12.80260 
1 1 1   12   36   20 o   69.666   3.6730   53.121   4.5945   45.957   8.2605   56.329   5.5286   65.282   6.3268   74.049   3.7330 -8.767624 7.346050 
1 1 1   12   36   21 o   34.744   6.2370   15.324   4.2326   11.449   8.2340   16.715   4.9344   30.251   10.773   39.236   6.2881 -8.984240 12.47402 
1 1 1   12   36   22 o   53.332   4.5771   30.722   4.4531   32.320   8.1992   30.053   5.3035   53.341   7.6857   53.324   4.9729 0.1666260E-01 9.154235 
1 1 1   12   36   23 o   32.330   6.3131   13.771   4.0549   9.5336   8.5495   15.001   4.6059   28.146   10.798   36.514   6.5441 -8.367525 12.62610 
1 1 1   12   36   24 o   23.583   6.5301   5.8806   4.3698   3.0061   8.4198   6.9403   5.1121   22.789   9.9093   24.376   8.5075 -1.586765 13.06027 
1 1 1   12   36   25 o   29.376   6.7211   8.8326   4.6933   19.805   8.1403   3.3693   5.7441   38.162   10.389   20.590   8.5305 17.57196 13.44228 
1 1 1   12   36   26 o   48.100   5.1771   24.127   4.5900   35.672   8.8291   19.851   5.3732   54.298   8.1303   41.903   6.4115 12.39425 10.35417 
1 1 1   12   36   27 o   46.712   5.8302   27.869   4.4802   24.340   8.7618   29.118   5.2133   41.592   10.520   51.832   5.0290 -10.24054 11.66042 
1 1 1   12   36   28 o   23.904   6.6862   6.1531   4.1803   9.3092   8.6313   5.1859   4.7781   26.362   10.627   21.446   8.1172 4.916540 13.37242 
1 1 1   12   36   29 o   44.914   6.4372   24.466   5.3025   33.528   9.4703   20.327   6.3998   49.709   9.8766   40.119   8.2587 9.590080 12.87447 
1 1 1   12   36   30 o   41.666   8.0686   0.0000   0.0000  ?   ?    21.897   6.4837  ?   ?    41.666   8.0686      ?      ? 
1 1 1   12   36   31 o   38.756   8.7691   0.0000   0.0000  ?   ?    21.021   6.6392  ?   ?    38.756   8.7691      ?      ? 
1 1 1   12   37    0 o   71.064   3.9217   46.961   4.8027   42.153   5.4606   63.384   10.093   64.191   4.2925   77.937   6.5646 0.000000 0.000000 
1 1 1   12   37    1 o   63.711   2.4177   41.093   3.0340   41.066   3.9621   41.130   4.7177   63.755   3.1073   63.668   3.7049 0.8683395E-01 4.835471 
1 1 1   12   37    2 o   28.841   4.2029   8.7626   2.3879   10.857   3.4798   6.8982   3.2828   32.455   5.3610   25.228   6.4743 7.226099 8.405823 
1 1 1   12   37    3 o   98.276   1.6302   97.217   3.2013  101.313   4.5069   93.046   4.5479  100.382   2.2449   96.171   2.3645 4.211136 3.260428 
1 1 1   12   37    4 o   67.165   1.9993   45.404   2.6815   42.069   3.7049   49.074   3.8860   64.572   2.8688   69.759   2.7853 -5.187187 3.998531 
1 1 1   12   37    5 o   97.472   1.6125   95.554   3.1435   95.264   4.4379   95.846   4.4534   97.324   2.2800   97.620   2.2810 -0.2964859 3.225072 
1 1 1   12   37    6 o   21.244   5.7982   3.9338   2.8944  -1.9610   8.4125   4.7253   3.0826   21.307   9.5449   21.182   6.5858 0.1256638 11.59649 
1 1 1   12   37    7 f   25.558   4.9531   7.3338   2.7272   9.5115   3.6071   4.4276   4.1669   29.631   6.2783   21.485   7.6625 8.146467 9.906147 
1 1 1   12   37    8 o   19.020   5.6988   0.9525   3.7636   1.6231   5.3138   0.2774   5.3315   19.608   8.1691   18.433   7.9481 1.174891 11.39761 
1 1 1   12   37    9 o   73.957   2.6332   55.300   3.8259   58.037   6.0630   53.489   4.9318   75.351   4.0232   72.564   3.3982 2.786926 5.266317 
1 1 1   12   37   10 o   19.017   5.5508   1.6147   3.3064   2.8644   5.5333   0.9207   4.1235   21.003   8.4913   17.030   7.1514 3.973227 11.10157 
1 1 1   12   37   11 o   13.829   4.6060  -4.3253   3.1878  -3.5576   5.0743  -4.8259   4.0972   15.169   7.0276   12.488   5.9561 2.681551 9.212061 
1 1 1   12   37   12 o   21.723   5.7133   4.3643   3.3093   3.2014   5.3143   5.1008   4.2293   21.087   8.4020   22.359   7.7444 -1.271437 11.42670 
1 1 1   12   37   13 o   59.007   3.4372   35.869   4.0299   37.925   6.1185   34.294   5.3557   60.403   5.0648   57.611   4.6482 2.791637 6.874391 
1 1 1   12   37   14 o   35.725   6.2906   16.216   4.4283   9.8763   8.5729   18.524   5.1717   29.701   10.951   41.749   6.1938 -12.04788 12.58117 
1 1 1   12   37   15 o   42.794   4.8208   20.114   3.9556   18.145   5.9572   21.667   5.2902   40.246   7.6763   45.341   5.8338 -5.094860 9.641508 
1 1 1   12   37   16 o   30.829   6.6582   10.727   4.3941   9.1004   5.5970   13.340   7.0942   28.213   8.8946   33.446   9.9103 -5.232861 13.31646 
1 1 1   12   37   17 o   51.431   4.9972   30.000   4.4573   26.461   8.0395   31.571   5.3557   47.818   8.7304   55.044   4.8650 -7.225853 9.994362 
1 1 1   12   37   18 o   21.420   5.6179  -2.9974   3.7641   12.428   6.8733  -9.6057   4.4987   31.823   9.8218   11.016   5.4567 20.80733 11.23577 
1 1 1   12   37   19 o   71.635   3.5605   54.313   4.5621   53.638   8.5741   54.579   5.3882   70.465   6.0839   72.805   3.7004 -2.339943 7.120905 
1 1 1   12   37   20 o   32.134   6.4070   13.574   4.3187   8.9935   8.2340   15.313   5.0725   27.700   10.605   36.567   7.1920 -8.866951 12.81408 
1 1 1   12   37   21 o   44.644   5.7019   21.589   4.4228   27.091   8.7412   19.696   5.1275   46.679   9.6872   42.609   6.0170 4.069878 11.40378 
1 1 1   12   37   22 o   14.664   6.7902   0.0000   0.0000  ?   ?   -2.7060   4.7300  ?   ?    14.664   6.7902      ?      ? 
1 1 1   12   37   23 o   63.759   4.2251   45.740   4.7791   41.841   8.8292   47.357   5.6838   60.353   7.3146   67.166   4.2311 -6.812595 8.450221 
1 1 1   12   37   24 o   20.560   6.6238  -1.8786   6.1892  -8.0348   8.4410   5.2797   9.1021   17.028   8.2229   24.093   10.387 -7.065027 13.24767 
1 1 1   12   37   25 o   83.455   3.6022   73.088   5.3399   81.175   10.411   70.201   6.2206   85.035   6.1214   81.875   3.7988 3.159607 7.204355 
1 1 1   12   37   26 o   27.916   6.8161   9.9474   4.2245   12.174   8.4646   9.2088   4.8751   28.944   10.840   26.888   8.2664 2.056221 13.63217 
1 1 1   12   37   27 f   48.825   5.4926   26.640   4.5336   34.175   9.2789   24.278   5.1960   50.824   9.4812   46.825   5.5483 3.998672 10.98525 
1 1 1   12   37   28 o   33.046   6.6691   16.439   5.0949   8.9902   8.8105   20.182   6.2449   25.920   10.630   40.173   8.0566 -14.25256 13.33816 
1 1 1   12   37   29 o   25.988   9.2061   0.0000   0.0000  ?   ?    9.4492   6.0057  ?   ?    25.988   9.2061      ?      ? 
1 1 1   12   38    0 o  102.561   3.3788  112.329   5.8737  117.353   6.8276   98.022   11.521  107.820   3.1723   97.303   5.9667 0.000000 0.000000 
1 1 1   12   38    1 o   66.126   2.0139   43.696   2.6466   49.106   4.0273   39.583   3.5112   69.676   2.8900   62.577   2.8055 7.099110 4.027807 
1 1 1   12   38    2 o   83.703   1.7591   70.597   2.9421   66.396   4.0991   75.061   4.2252   81.126   2.5264   86.280   2.4485 -5.154419 3.518231 
1 1 1   12   38    3 o   66.186   2.0384   44.295   2.6977   43.428   3.7675   45.207   3.8647   65.524   2.8749   66.848   2.8907 -1.324394 4.076867 
1 1 1   12   38    4 o   65.632   2.0263   43.556   2.6593   44.291   3.8048   42.853   3.7183   66.171   2.8750   65.093   2.8562 1.077957 4.052557 
1 1 1   12   38    5 o   73.821   2.2458   56.458   3.1350   51.358   5.2507   59.283   3.9080   70.992   3.6981   76.650   2.5493 -5.657707 4.491601 
1 1 1   12   38    6 o   61.196   4.2736   37.666   3.1402   41.473   9.9925   37.248   3.3078   61.670   8.1016   60.722   2.7237 0.9482880 8.547174 
1 1 1   12   38    7 o   30.600   5.5651   10.717   3.3844   9.3662   5.5348   11.524   4.2773   28.811   8.7979   32.389   6.8176 -3.577976 11.13026 
1 1 1   12   38    8 o   69.458   2.7234   48.853   3.6898   51.066   5.9663   47.483   4.6954   70.575   4.2269   68.340   3.4353 2.235168 5.446834 
1 1 1   12   38    9 o   14.783   4.7907  -4.0300   3.2556   0.4178   5.0295  -7.2377   4.2712   17.961   7.7319   11.604   5.6586 6.356789 9.581350 
1 1 1   12   38   10 o   58.820   3.3215   36.436   3.7292   33.570   6.1306   38.120   4.6984   56.622   5.4137   61.019   3.8500 -4.397495 6.643078 
1 1 1   12   38   11 o   18.990   5.5597   1.7581   3.4123   2.5488   5.2913   1.1951   4.4649   20.231   8.2575   17.749   7.4468 2.482128 11.11938 
1 1 1   12   38   12 f   61.328   3.3363   39.132   4.0228   37.770   6.2211   40.111   5.2738   60.198   5.1672   62.458   4.2219 -2.260082 6.672659 
1 1 1   12   38   13 o   15.382   4.9772  -2.7861   3.5096  -5.3620   5.4411  -0.9508   4.5928   14.715   6.9502   16.050   7.1264 -1.335192 9.954431 
1 1 1   12   38   14 o   53.080   4.9839   28.634   4.6161   34.774   9.4388   26.703   5.2921   55.653   8.4800   50.506   5.2391 5.147438 9.967850 
1 1 1   12   38   15 o   16.995   5.1674  -2.2105   3.6773  -9.6201   5.4540   3.9654   4.9793   12.779   6.2680   21.211   8.2171 -8.432591 10.33485 
1 1 1   12   38   16 o   34.954   5.8481   16.270   3.8904   8.8800   7.7939   18.722   4.4897   27.851   10.407   42.057   5.3376 -14.20583 11.69627 
1 1 1   12   38   17 o   19.446   5.9697   1.0703   4.0127   1.7899   7.2664   0.7546   4.8132   21.335   9.2402   17.556   7.5608 3.779106 11.93933 
1 1 1   12   38   18 o   34.478   6.2978   14.930   4.1242   13.109   7.9792   15.594   4.8176   31.779   10.649   37.177   6.7260 -5.398664 12.59556 
1 1 1   12   38   19 o   53.614   5.6592   37.504   4.6596   24.639   9.0479   42.148   5.4359   43.657   10.480   63.571   4.2755 -19.91417 11.31834 
1 1 1   12   38   20 o   28.584   6.4710   8.6193   3.8976   15.032   7.3818   6.1403   4.5895   33.920   10.121   23.247   8.0659 10.67296 12.94201 
1 1 1   12   38   21 o   42.737   5.7433   22.185   4.1933   20.756   8.0916   22.709   4.9031   39.580   10.169   45.893   5.3420 -6.312115 11.48653 
1 1 1   12   38   22 o   28.893   6.5284   11.190   4.8204   4.1870   7.6694   15.762   6.1975   22.595   9.6313   35.191   8.8159 -12.59544 13.05685 
1 1 1   12   38   23 o   37.822   6.4836   17.103   4.3889   22.833   8.6879   15.140   5.0856   40.190   10.640   35.453   7.4127 4.737522 12.96715 
1 1 1   12   38   24 o   34.413   6.9578   13.011   4.4349   25.232   9.3985   9.5101   5.0301   41.572   11.094   27.253   8.4004 14.31880 13.91557 
1 1 1   12   38   25 o   61.210   4.3156   39.647   4.7604   48.666   9.2458   36.394   5.5531   64.316   7.1877   58.104   4.7786 6.212570 8.631234 
1 1 1   12   38   26 o   20.835   6.3940   0.7778   4.8140   9.2024   8.3619  -3.3987   5.8876   26.064   10.479   15.606   7.3293 10.45841 12.78799 
1 1 1   12   38   27 o   27.475   6.1361   10.152   5.3302  -8.6300   9.7965   18.051   6.3529   17.808   8.6591   37.143   8.6964 -19.33444 12.27221 
1 1 1   12   38   28 o   22.556   6.9325   4.4421   5.2016   12.812   10.060   1.3880   6.0769   26.955   11.236   18.156   8.1234 8.799376 13.86494 
1 1 1   12   39    0 o   38.909   7.2692   20.761   4.2383   22.283   4.8618   15.944   8.6502   45.780   5.4389   32.038   13.483 0.000000 0.000000 
1 1 1   12   39    1 o   35.603   3.2941   13.094   2.3448   13.040   3.2711   13.151   3.3628   35.541   4.6019   35.664   4.7146 -0.1236038 6.588203 
1 1 1   12   39    2 o   19.332   4.7755   3.6884   2.2778   3.9419   3.2701   3.4496   3.1745   19.779   6.8137   18.885   6.6928 0.8935776 9.550935 
1 1 1   12   39    3 o   45.314   3.1484   21.200   2.8004   21.030   4.3879   21.317   3.6376   45.025   4.8727   45.604   3.9882 -0.5782852 6.296748 
1 1 1   12   39    4 f   54.987   2.6649   30.802   2.8489   31.460   4.6219   30.398   3.6179   55.319   4.1775   54.656   3.3098 0.6631126 5.329710 
1 1 1   12   39    5 o   57.844   2.6004   34.020   2.8938   34.852   4.8207   33.552   3.6183   58.227   4.1396   57.461   3.1484 0.7655373 5.200864 
1 1 1   12   39    6 f   30.652   5.0163   10.849   3.1619   6.5240   4.7541   14.279   4.2342   24.496   8.2200   36.807   5.7519 -12.31066 10.03260 
1 1 1   12   39    7 o  116.233   2.4135  137.596   5.6097  139.952   8.0121  135.331   7.8568  117.206   3.4180  115.261   3.4083 1.945358 4.826902 
1 1 1   12   39    8 o   43.275   4.3407   19.589   3.6415   20.880   5.9978   18.835   4.5828   44.116   6.7977   42.434   5.3999 1.681530 8.681446 
1 1 1   12   39    9 o   90.456   2.6365   84.234   4.7049   79.366   7.1449   87.961   6.2516   87.950   4.0619   92.962   3.3625 -5.012077 5.273096 
1 1 1   12   39   10 o   86.445   2.6123   76.849   4.4376   73.811   6.8695   79.025   5.8132   84.778   4.0515   88.112   3.2988 -3.333878 5.224603 
1 1 1   12   39   11 o   22.789   5.5184   5.2041   3.4214  -0.0451   5.4427   8.6336   4.3993   18.066   7.9107   27.513   7.6963 -9.446568 11.03688 
1 1 1   12   39   12 o   62.759   3.3729   41.942   4.0806   37.301   6.4776   44.996   5.2542   59.422   5.4505   66.096   3.9747 -6.673729 6.745792 
1 1 1   12   39   13 o   23.044   5.4834   5.1382   3.6467  -2.5055   5.8615   9.9652   4.6580   16.829   7.6980   29.259   7.8110 -12.43045 10.96681 
1 1 1   12   39   14 o   78.264   3.5011   65.946   4.9129   60.937   9.0310   68.051   5.8550   75.171   6.0069   81.357   3.5984 -6.185555 7.002250 
1 1 1   12   39   15 o   23.922   6.6406   5.6899   4.6655   4.0002   7.3171   6.8476   6.0563   22.983   9.5814   24.860   9.1971 -1.877642 13.28115 
1 1 1   12   39   16 o   60.721   4.2212   40.974   4.5404   37.221   8.4157   42.516   5.3925   57.545   7.3122   63.898   4.2196 -6.352947 8.442410 
1 1 1   12   39   17 o   73.941   3.6459   59.517   4.7960   54.711   8.8945   61.487   5.6947   70.710   6.2894   77.172   3.6896 -6.462227 7.291753 
1 1 1   12   39   18 o   23.625   6.4839   5.8487   4.1155   4.9596   8.0730   6.1610   4.7839   23.951   10.029   23.299   8.2202 0.6521435 12.96772 
1 1 1   12   39   19 o   70.340   3.9636   52.237   4.6973   56.692   9.8229   50.916   5.3485   70.724   6.9445   69.955   3.8228 0.7689896 7.927137 
1 1 1   12   39   20 o   22.348   6.6141   4.2515   4.6482   5.6872   8.4218   3.6226   5.5742   24.112   10.177   20.583   8.4505 3.529358 13.22823 
1 1 1   12   39   21 o   49.597   5.1738   0.0000   0.0000  ?   ?    26.718   5.1320  ?   ?    49.597   5.1738      ?      ? 
1 1 1   12   39   22 o   18.445   5.8792   0.4813   4.2700  -2.3340   8.3565   1.4760   4.9674   19.077   8.9071   17.813   7.6763 1.263966 11.75846 
1 1 1   12   39   23 o   36.341   6.8350   17.069   5.1530   25.658   8.2104   11.487   6.6189   43.801   9.6331   28.881   9.6992 14.92066 13.67009 
1 1 1   12   39   24 o   23.413   6.4100   6.1549   4.9617  -3.4429   8.8259   10.590   5.9995   18.865   8.8928   27.961   9.2342 -9.096048 12.82002 
1 1 1   12   39   25 o   20.631   6.2773   3.0850   4.7975  -1.4223   8.2716   5.3700   5.8893   19.232   8.9337   22.031   8.8207 -2.799311 12.55451 
1 1 1   12   39   26 o   19.874   6.3130   2.1304   4.9802  -0.4048   9.4772   3.0975   5.8535   20.175   9.4435   19.572   8.3807 0.6029892 12.62598 
1 1 1   12   40    0 o   15.285   6.3190   3.1283   3.2237   4.3353   4.4751   1.8263   4.6479   16.791   9.2780   13.779   8.5812 0.000000 0.000000 
1 1 1   12   40    1 o   37.720   3.9065   15.843   2.6799   12.378   4.3081   18.030   3.4228   33.531   6.6607   41.908   4.0837 -8.377121 7.812932 
1 1 1   12   40    2 o   32.627   4.2677   11.319   2.6191   11.910   4.3752   10.989   3.2697   32.756   6.8954   32.497   5.0307 0.2592163 8.535495 
1 1 1   12   40    3 o   17.442   4.8748   2.0133   2.5967  -0.1073   4.1420   3.3863   3.3329   15.959   6.9450   18.925   6.8426 -2.966012 9.749603 
1 1 1   12   40    4 o   27.940   5.1466   8.5994   3.1280   4.2222   4.3317   13.369   4.5218   21.079   7.7822   34.801   6.7370 -13.72176 10.29319 
1 1 1   12   40    5 o   23.851   5.6124   6.1794   3.1595   7.1317   4.4075   5.1727   4.5314   25.230   7.8809   22.471   7.9930 2.758535 11.22487 
1 1 1   12   40    6 o   48.514   4.0654   25.783   3.7828   19.296   5.6351   31.103   5.1037   42.300   6.6610   54.728   4.6628 -12.42878 8.130804 
1 1 1   12   40    7 o   40.711   5.8113   19.285   4.5279   20.705   5.8342   17.136   7.1801   43.742   6.6689   37.679   9.5191 6.062408 11.62266 
1 1 1   12   40    8 o   31.257   5.8637   11.632   3.7467   9.8561   5.7209   12.966   4.9578   28.865   8.9712   33.649   7.5530 -4.784140 11.72739 
1 1 1   12   40    9 o   46.713   4.1365   23.431   3.7885   22.767   5.9068   23.895   4.9379   45.824   6.4451   47.601   5.1867 -1.777267 8.272902 
1 1 1   12   40   10 o   30.043   5.3159   10.704   3.6431   3.9964   5.4377   16.168   4.9074   21.501   8.5202   38.585   6.3593 -17.08425 10.63177 
1 1 1   12   40   11 o   58.536   4.3482   0.0000   0.0000  ?   ?    35.703   5.0906  ?   ?    58.536   4.3482      ?      ? 
1 1 1   12   40   12 o   88.625   3.0404   82.136   4.9686   81.074   8.8953   82.618   5.9902   87.491   5.0835   89.758   3.3369 -2.266747 6.080873 
1 1 1   12   40   13 o   44.167   5.4611   0.0000   0.0000  ?   ?    20.856   4.8240  ?   ?    44.167   5.4611      ?      ? 
1 1 1   12   40   14 o   53.045   5.3863   36.459   4.4470   23.138   8.3490   41.735   5.2544   42.761   9.9419   63.329   4.1485 -20.56731 10.77269 
1 1 1   12   40   15 o   29.107   6.9224   10.784   4.8935   8.0253   7.4055   12.922   6.5198   26.305   10.062   31.909   9.5100 -5.603563 13.84473 
1 1 1   12   40   16 o   30.391   6.5596   9.7055   3.9397   17.655   7.9074   7.0806   4.5439   36.319   10.370   24.462   8.0363 11.85719 13.11919 
1 1 1   12   40   17 o   27.857   6.1111   10.572   4.1177   3.4553   8.0034   13.134   4.8020   22.479   9.7161   33.235   7.4149 -10.75536 12.22221 
1 1 1   12   40   18 f   18.058   5.7187   0.2052   3.9758   0.3184   7.1810   0.1551   4.7743   19.534   8.7826   16.583   7.3266 2.951628 11.43735 
1 1 1   12   40   19 o   44.507   5.6404   21.533   4.3290   30.192   8.8152   18.781   4.9695   48.050   9.5112   40.964   6.0658 7.086452 11.28078 
1 1 1   12   40   20 o   22.082   6.4040   4.6946   4.1065   5.9733   8.0632   4.2468   4.7717   23.770   9.9917   20.393   8.0130 3.376354 12.80792 
1 1 1   12   40   21 f   38.411   6.9632   0.0000   0.0000  ?   ?    17.465   5.1525  ?   ?    38.411   6.9632      ?      ? 
1 1 1   12   40   22 o   17.453   5.7538  -1.9804   4.6376  -3.6261   8.5556  -1.2956   5.5188   18.550   8.7476   16.357   7.4768 2.193609 11.50752 
1 1 1   12   40   23 o   26.704   6.9743   7.6541   4.8850   17.093   8.5970   3.1532   5.9364   33.359   11.054   20.049   8.5073 13.31067 13.94856 
1 1 1   12   40   24 o   21.047   6.4997   3.5464   5.0682   1.4722   9.0631   4.4902   6.1134   21.000   9.5919   21.095   8.7738 -0.9498596E-01 12.99939 
1 1 1   12   40   25 f   31.308   6.4224   15.980   4.9793   7.3562   8.2483   20.925   6.2457   23.047   9.9110   39.569   8.1707 -16.52264 12.84478 
1 1 1   12   41    0 o   25.731   8.2314   10.357   4.2474   10.291   4.8177   10.587   8.9991   27.041   9.7497   24.421   13.265 0.000000 0.000000 
1 1 1   12   41    1 o   18.642   5.5877   1.5613   3.4749   2.1341   4.2145   0.3451   6.1412   18.156   7.3832   19.128   8.3891 -0.9722157 11.17537 
1 1 1   12   41    2 o   40.523   5.0414   18.175   3.7502   17.762   4.5871   19.008   6.5128   40.822   5.6184   40.225   8.3722 0.5971451 10.08271 
1 1 1   12   41    3 o   29.785   5.5181   10.194   3.3137   8.8176   4.3869   12.022   5.0565   27.539   7.6796   32.031   7.9261 -4.491802 11.03626 
1 1 1   12   41    4 o   25.218   5.7095   7.3803   3.3001   8.4405   4.4064   6.0262   4.9800   26.917   7.7591   23.520   8.3780 3.396441 11.41907 
1 1 1   12   41    5 o   49.301   4.3847   26.980   4.1925   21.808   6.2617   31.183   5.6443   44.343   7.0605   54.258   5.2013 -9.915077 8.769496 
1 1 1   12   41    6 o   20.913   5.5874   2.8168   3.4437   8.0332   5.3344  -0.9104   4.5091   26.157   8.7073   15.669   7.0044 10.48845 11.17488 
1 1 1   12   41    7 o   19.281   5.5512   2.4694   3.4592   0.0235   5.3562   4.2195   4.5307   17.705   7.7993   20.858   7.9015 -3.153620 11.10237 
1 1 1   12   41    8 o   16.446   5.1909  -1.5500   3.4975   1.6989   5.4304  -3.8532   4.5721   19.157   8.1332   13.734   6.4525 5.423075 10.38188 
1 1 1   12   41    9 o   60.365   3.8175   40.340   4.1761   34.961   7.3784   42.875   5.0655   56.396   6.5416   64.333   3.9369 -7.937073 7.634957 
1 1 1   12   41   10 o   92.570   2.9658   90.032   4.9933   87.111   9.1037   91.289   5.9717   90.695   5.0189   94.446   3.1615 -3.750473 5.931594 
1 1 1   12   41   11 o   35.752   6.5756   15.543   5.0214   23.610   7.5228   9.0601   6.7436   44.171   8.8278   27.333   9.7479 16.83760 13.15112 
1 1 1   12   41   12 o   98.193   2.9866   97.154   5.2255  108.937   10.214   92.977   6.0816  101.176   5.0477   95.209   3.1938 5.966896 5.973269 
1 1 1   12   41   13 o   34.212   5.9798   13.301   3.9006   18.555   6.8435   10.773   4.7471   38.518   9.0308   29.906   7.8407 8.611765 11.95960 
1 1 1   12   41   14 f   29.173   6.4745   10.348   3.9131   12.355   7.4257   9.5769   4.6043   30.299   10.273   28.048   7.8825 2.250980 12.94896 
1 1 1   12   41   15 f   17.098   5.5315  -1.3368   3.8168   0.4047   7.1751  -2.0241   4.5075   19.634   8.8047   14.561   6.6983 5.072454 11.06301 
1 1 1   12   41   16 o   15.620   7.5462  -7.4547   7.1336  -7.4547   7.1336  ?   ?    15.620   7.5462  ?   ?       ?      ? 
1 1 1   12   41   17 o   15.059   5.0785  -4.4653   3.8041  -2.5210   6.8745  -5.3234   4.5671   17.454   8.1220   12.664   6.0990 4.790443 10.15694 
1 1 1   12   41   18 o   19.959   5.8127   3.1616   4.0179  -4.5457   7.8950   5.8556   4.6676   17.615   8.3445   22.302   8.0943 -4.687271 11.62533 
1 1 1   12   41   19 f   24.601   6.3407   7.8943   4.2099   2.9217   8.3225   9.6042   4.8804   21.775   9.6404   27.426   8.2389 -5.650724 12.68136 
1 1 1   12   41   20 o   47.616   6.1150   0.0000   0.0000  ?   ?    25.653   5.8234  ?   ?    47.616   6.1150      ?      ? 
1 1 1   12   41   21 o   69.448   4.1453   51.037   5.5264   65.865   9.5942   43.673   6.7607   75.955   6.3157   62.940   5.3707 13.01469 8.290549 
1 1 1   12   41   22 o   29.355   7.7727   13.335   6.1519   11.107   8.2283   16.158   9.2636   27.306   10.566   31.404   11.403 -4.098555 15.54550 
1 1 1   12   41   23 o   63.575   4.5948   46.321   5.5061   54.722   9.7730   42.415   6.6644   66.092   7.3935   61.058   5.4575 5.034382 9.189534 
1 1 1   12   42    0 f   33.894   14.158   18.864   9.5532   18.864   9.5532   18.864   9.5532   33.894   14.158   33.894   14.158 0.000000 0.000000 
1 1 1   12   42    1 o   30.274   7.4548   8.8993   6.5936  -2.1985   9.0117   21.686   9.6730   20.673   9.4934   39.875   11.497 -19.20141 14.90964 
1 1 1   12   42    2 o   24.594   6.7058   5.4687   3.8393   4.5911   4.2553   9.3096   8.9025   21.094   7.7213   28.093   10.966 -6.999228 13.41154 
1 1 1   12   42    3 o   41.707   6.2859   22.388   4.2377   23.490   4.7514   18.105   9.3702   47.083   5.0459   36.331   11.515 10.75161 12.57177 
1 1 1   12   42    4 o   34.721   6.0656   16.602   4.0228   18.675   4.5308   8.8835   8.7442   41.790   5.4209   27.651   10.853 14.13885 12.13118 
1 1 1   12   42    5 o   60.448   3.7116   38.757   4.4079   39.946   6.9428   37.955   5.7052   60.886   5.7015   60.011   4.7535 0.8748894 7.423159 
1 1 1   12   42    6 o   40.479   5.7278   20.844   4.3334   25.006   5.4753   13.864   7.0895   48.150   5.6857   32.808   9.9450 15.34244 11.45559 
1 1 1   12   42    7 o   65.659   3.6088   45.986   4.3079   45.641   7.8858   46.132   5.1431   64.623   6.1014   66.695   3.8557 -2.071381 7.217559 
1 1 1   12   42    8 o   28.770   6.1997   10.230   3.7295   9.6803   7.0022   10.448   4.4065   27.802   9.9313   29.738   7.4239 -1.935534 12.39938 
1 1 1   12   42    9 o   34.307   5.8091   13.610   3.7883   17.148   6.5122   11.800   4.6575   37.081   8.8842   31.534   7.4868 5.546728 11.61815 
1 1 1   12   42   10 o   45.829   5.2151   23.603   4.1753   26.178   7.9170   22.610   4.9143   45.914   8.9406   45.744   5.3716 0.1700974 10.43011 
1 1 1   12   42   11 o   73.867   3.6922   58.319   5.0825   60.529   9.0085   57.288   6.1557   73.895   6.0955   73.839   4.1683 0.5609894E-01 7.384482 
1 1 1   12   42   12 o   18.725   7.7085   0.0000   0.0000  ?   ?    2.6553   4.6506  ?   ?    18.725   7.7085      ?      ? 
1 1 1   12   42   13 o   38.080   5.7644   19.405   4.0077   13.903   7.3334   21.748   4.7856   31.528   10.206   44.632   5.3612 -13.10312 11.52883 
1 1 1   12   42   14 o   22.091   6.6848   3.7176   5.4516   6.6945   7.2221  -0.2254   8.3119   24.065   9.7125   20.118   9.1876 3.947161 13.36958 
1 1 1   12   42   15 o   25.100   6.5610   8.0727   4.3479   6.6660   7.4322   8.8046   5.3610   24.057   9.7974   26.142   8.7290 -2.084673 13.12192 
1 1 1   12   42   16 o   37.421   6.3235   19.116   4.7236   14.852   7.9985   21.400   5.8533   31.814   10.662   43.027   6.8019 -11.21277 12.64708 
1 1 1   12   42   17 o   39.216   6.4161   20.584   4.8978   18.349   8.2176   21.814   6.0995   35.305   10.708   43.128   7.0714 -7.823036 12.83229 
1 1 1   12   42   18 o   24.187   6.3990   7.3845   4.4398   3.1206   7.1951   10.006   5.6421   20.987   9.1434   27.386   8.9549 -6.398977 12.79810 
1 1 1   12   42   19 o   26.109   7.0352   8.2158   4.9206   13.830   8.4577   5.3433   6.0499   30.145   10.900   22.073   8.8975 8.071798 14.07046 
1 1 1   12   42   20 o   43.967   6.7211   0.0000   0.0000  ?   ?    22.727   5.9101  ?   ?    43.967   6.7211      ?      ? 
1 1 1   12   42   21 o   30.437   6.9598   14.538   4.8150   14.059   8.1056   14.799   5.9855   28.758   10.640   32.116   8.9749 -3.357357 13.91956 
1 1 1   12   43    0 o   16.917   11.110   1.9773   9.0978   1.9773   9.0978   1.9773   9.0978   16.917   11.110   16.917   11.110 0.000000 0.000000 
1 1 1   12   43    1 o   33.875   8.2157   16.591   6.7634   18.914   9.5983   14.299   9.5318   36.063   11.677   31.686   11.560 4.377396 16.43139 
1 1 1   12   43    2 o   29.285   7.8522   10.796   6.5976   5.4719   9.0353   16.878   9.6564   24.585   10.466   33.984   11.709 -9.398823 15.70435 
1 1 1   12   43    3 o   36.141   7.8213   17.907   6.6049   10.460   8.9439   26.840   9.7954   28.285   11.001   43.998   11.120 -15.71335 15.64260 
1 1 1   12   43    4 o   22.257   9.8970   0.0000   0.0000  ?   ?    2.0288   8.8962  ?   ?    22.257   9.8970      ?      ? 
1 1 1   12   43    5 o   27.590   7.3022   8.2469   5.3574   4.1560   6.6090   16.087   9.1491   21.953   9.1261   33.227   11.402 -11.27392 14.60431 
1 1 1   12   43    6 f   23.792   6.9586   5.7124   5.2862   5.7566   6.6508   5.6365   8.7109   23.320   9.3583   24.264   10.301 -0.9438877 13.91729 
1 1 1   12   43    7 o   35.809   7.7841   19.095   6.2709   21.117   7.8855   15.616   10.343   39.690   9.9450   31.929   11.978 7.760649 15.56819 
1 1 1   12   43    8 o   21.180   6.1462   4.0032   4.2785   0.7497   7.0770   5.8773   5.3712   19.653   8.7804   22.708   8.6029 -3.055567 12.29248 
1 1 1   12   43    9 o   46.371   5.3933   26.857   4.4659   21.351   7.4264   29.977   5.5895   40.331   9.3762   52.410   5.3324 -12.07873 10.78650 
1 1 1   12   43   10 o   18.587   5.7547   0.4588   3.9976   4.3640   6.5445  -1.8656   5.0490   21.745   9.0632   15.430   7.0941 6.315786 11.50942 
1 1 1   12   43   11 o   40.896   5.6935   20.369   4.3230   20.952   7.4296   20.070   5.3154   39.682   9.4779   42.111   6.3112 -2.429123 11.38695 
1 1 1   12   43   12 o   20.554   8.8694   0.0000   0.0000  ?   ?    2.8552   6.6487  ?   ?    20.554   8.8694      ?      ? 
1 1 1   12   43   13 f   37.437   6.3584   17.095   4.5758   24.141   7.7704   13.354   5.6616   42.789   9.3382   32.085   8.6323 10.70372 12.71689 
1 1 1   12   43   14 o   33.459   6.2940   15.871   4.5054   10.303   7.4996   19.015   5.6358   27.221   10.202   39.697   7.3746 -12.47525 12.58799 
1 1 1   12   43   15 o   18.980   5.9681   1.2160   4.3617   1.4030   7.4794   1.1197   5.3692   20.090   8.9998   17.869   7.8407 2.220423 11.93616 
1 1 1   12   43   16 o   19.130   6.0382   1.0146   4.5262   2.1353   7.6512   0.4112   5.6138   20.662   9.1833   17.598   7.8425 3.064148 12.07631 
1 1 1   12   43   17 o   36.844   6.7146   17.725   4.7967   22.548   8.1954   15.211   5.9159   39.711   10.252   33.977   8.6746 5.733963 13.42926 
1 1 1   12   43   18 f   22.104   6.3033   5.6398   4.6595   0.0600   7.7602   8.7857   5.8268   19.051   8.7740   25.157   9.0522 -6.106184 12.60654 
1 1 1   12   44    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   44    1 o   39.169   11.643   0.0000   0.0000  ?   ?    23.311   9.7818  ?   ?    39.169   11.643      ?      ? 
1 1 1   12   44    2 o   53.708   9.7748   0.0000   0.0000  ?   ?    38.113   10.111  ?   ?    53.708   9.7748      ?      ? 
1 1 1   12   44    3 o   46.229   11.066   0.0000   0.0000  ?   ?    30.617   10.110  ?   ?    46.229   11.066      ?      ? 
1 1 1   12   44    4 o   27.859   11.134   0.0000   0.0000  ?   ?    10.939   9.3591  ?   ?    27.859   11.134      ?      ? 
1 1 1   12   44    5 o   23.760   10.169   0.0000   0.0000  ?   ?    5.6008   8.6103  ?   ?    23.760   10.169      ?      ? 
1 1 1   12   44    6 o   21.423   9.8250   0.0000   0.0000  ?   ?    0.4247   9.6174  ?   ?    21.423   9.8250      ?      ? 
1 1 1   12   44    7 f   25.411   10.778   0.0000   0.0000  ?   ?    7.6371   9.5228  ?   ?    25.411   10.778      ?      ? 
1 1 1   12   44    8 o   22.387   6.9075   2.7662   5.6479  -0.5374   7.0460   8.7038   9.4464   18.680   8.5094   26.095   10.883 -7.414827 13.81493 
1 1 1   12   44    9 o   21.410   6.4075   0.3820   5.6712   10.124   7.5455 -12.2667   8.5977   27.119   10.219   15.700   7.7329 11.41900 12.81510 
1 1 1   12   44   10 o   23.140   9.7080   5.6217   7.5868   5.6217   7.5868  ?   ?    23.140   9.7080  ?   ?       ?      ? 
1 1 1   12   44   11 o   35.329   5.9802   17.363   4.4484   10.292   7.2110   21.707   5.6520   27.184   10.040   43.475   6.5003 -16.29081 11.96044 
1 1 1   12   44   12 o   27.360   6.5487   8.4751   4.4103   16.851   7.3654   3.7934   5.5065   34.418   10.067   20.302   8.3779 14.11594 13.09736 
1 1 1   12   44   13 o   68.814   5.2962   56.280   7.1131   54.365   9.1005   59.287   11.404   68.552   6.6376   69.075   8.2547 -0.5225372 10.59234 
1 1 1   12   44   14 o   22.302   6.1629   5.3907   4.5066  -2.0798   7.7042   9.2766   5.5564   18.278   8.5412   26.325   8.8867 -8.046955 12.32580 
1 1 1   12   44   15 o   45.151   5.6026   25.571   4.8514   26.571   7.6054   24.884   6.2994   44.670   8.8270   45.632   6.9023 -0.9625626 11.20527 
1 1 1   12   44   16 o   27.245   6.9409   10.920   4.6313   15.159   8.0209   8.7993   5.6725   29.816   10.631   24.673   8.9262 5.143196 13.88176 
1 1 1   12   45    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    7 o   23.780   10.269   0.0000   0.0000  ?   ?    5.8870   8.9257  ?   ?    23.780   10.269      ?      ? 
1 1 1   12   45    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   45    9 o   36.104   11.483   0.0000   0.0000  ?   ?    20.539   9.3120  ?   ?    36.104   11.483      ?      ? 
1 1 1   12   45   10 o   29.340   11.280   0.0000   0.0000  ?   ?    13.694   9.3458  ?   ?    29.340   11.280      ?      ? 
1 1 1   12   45   11 o   19.634   9.2474   0.0000   0.0000  ?   ?   -1.9573   9.5044  ?   ?    19.634   9.2474      ?      ? 
1 1 1   12   45   12 o   29.914   7.6237   13.422   5.8491   8.1242   7.3486   22.580   9.6619   24.016   9.7551   35.813   11.719 -11.79678 15.24746 
1 1 1   12   46    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   46    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    1 o  260.659   2.9023  675.429   14.306  695.499   24.777  665.391   17.523  263.489   4.7050  257.829   3.3995 0.000000 0.000000 
1 1 1   13    0    2 o  288.082   3.0333  834.027   16.671  820.941   28.031  841.190   20.737  286.267   4.8991  289.897   3.5779 0.000000 0.000000 
1 1 1   13    0    3 o  265.232   2.9054  705.934   14.671  699.506   24.819  709.386   18.189  264.246   4.6996  266.218   3.4175 0.000000 0.000000 
1 1 1   13    0    4 o   77.806   3.8728   62.768   5.0658   59.100   10.190   63.972   5.8383   75.905   6.8161   79.708   3.6792 0.000000 0.000000 
1 1 1   13    0    5 o   41.258   6.4817   17.794   4.3295   23.537   8.1679   15.549   5.1058   45.303   10.365   37.213   7.7861 0.000000 0.000000 
1 1 1   13    0    6 o   96.499   3.3590   92.386   5.4220   96.659   11.413   91.140   6.1617   97.716   5.8842   95.281   3.2417 0.000000 0.000000 
1 1 1   13    0    7 o  121.142   3.1370  144.245   6.8904  155.211   12.964  139.927   8.1345  124.176   5.2401  118.108   3.4502 0.000000 0.000000 
1 1 1   13    0    8 o  314.617   3.6656  988.410   22.992  1039.76   34.023  945.243   31.193  322.105   5.2845  307.129   5.0813 0.000000 0.000000 
1 1 1   13    0    9 o  291.668   3.0655  855.318   17.072  841.099   28.645  863.151   21.261  289.708   4.9469  293.628   3.6216 0.000000 0.000000 
1 1 1   13    0   10 o  401.164   3.1033  1611.49   24.891  1605.53   34.995  1617.60   35.410  400.415   4.3711  401.913   4.4064 0.000000 0.000000 
1 1 1   13    0   11 o   31.468   6.9402   12.900   4.0380   16.703   5.6050   8.7949   5.8225   38.396   8.3344   24.541   11.100 0.000000 0.000000 
1 1 1   13    0   12 f  237.481   2.7841  566.630   12.523  570.312   15.447  559.568   21.391  238.676   3.2373  236.286   4.5303 0.000000 0.000000 
1 1 1   13    0   13 o   27.448   7.5442   10.376   3.9521   11.212   5.5346   9.5061   5.6452   29.045   10.440   25.851   10.894 0.000000 0.000000 
1 1 1   13    0   14 o  303.708   2.5877  923.494   15.711  941.747   22.333  905.609   22.107  306.682   3.6423  300.734   3.6767 0.000000 0.000000 
1 1 1   13    0   15 o  308.835   2.6174  955.268   16.160  967.887   22.785  942.497   22.922  310.892   3.6655  306.777   3.7372 0.000000 0.000000 
1 1 1   13    0   16 o  106.152   3.0848  111.445   6.1140  119.016   10.875  107.947   7.3929  108.642   5.0282  103.662   3.5752 0.000000 0.000000 
1 1 1   13    0   17 o   48.273   6.7313   27.965   5.0630   21.351   8.7854   31.255   6.1953   41.595   12.173   54.952   5.7492 0.000000 0.000000 
1 1 1   13    0   18 o  105.366   3.1849  113.148   6.2576  107.946   10.835  115.752   7.6653  103.379   5.2693  107.353   3.5789 0.000000 0.000000 
1 1 1   13    0   19 o  313.702   3.2519  988.756   19.344  979.967   33.003  993.356   23.875  312.507   5.2838  314.897   3.7922 0.000000 0.000000 
1 1 1   13    0   20 o  106.609   2.4935  114.161   5.3005  113.971   7.3639  114.364   7.6354  106.525   3.4645  106.692   3.5871 0.000000 0.000000 
1 1 1   13    0   21 o  110.406   2.4921  122.212   5.4800  119.277   7.4849  125.603   8.0453  108.987   3.4414  111.826   3.6055 0.000000 0.000000 
1 1 1   13    0   22 f  123.516   3.3722  153.082   8.3166  153.082   8.3166  153.082   8.3166  123.516   3.3722  123.516   3.3722 0.000000 0.000000 
1 1 1   13    0   23 o   60.573   5.2553   35.509   5.3845   33.300   6.1299   42.969   11.266   56.830   5.4875   64.316   8.9644 0.000000 0.000000 
1 1 1   13    0   24 o  197.930   2.2886  392.515   9.0493  390.314   12.576  394.878   13.032  197.360   3.1878  198.499   3.2846 0.000000 0.000000 
1 1 1   13    0   25 o  131.683   2.3696  174.010   6.2313  176.465   8.8050  171.548   8.8197  132.619   3.3243  130.747   3.3778 0.000000 0.000000 
1 1 1   13    0   26 o  319.990   2.7129  1026.67   17.355  1035.36   24.471  1017.87   24.619  321.360   3.8085  318.620   3.8646 0.000000 0.000000 
1 1 1   13    0   27 o   51.820   4.6094   27.926   4.5455   22.562   6.1941   34.186   6.6912   46.235   7.0482   57.405   5.9422 0.000000 0.000000 
1 1 1   13    0   28 o  272.514   2.5150  744.393   13.700  760.323   19.584  729.126   19.172  275.370   3.5573  269.659   3.5563 0.000000 0.000000 
1 1 1   13    0   29 o  123.932   2.5707  154.358   6.3545  162.093   9.0184  146.732   8.9552  127.037   3.5557  120.827   3.7135 0.000000 0.000000 
1 1 1   13    0   30 o  135.157   3.0704  186.367   7.8080  176.657   13.311  191.461   9.6409  132.260   5.0481  138.053   3.4967 0.000000 0.000000 
1 1 1   13    0   31 o   21.229   8.5221   6.2106   5.2318   6.1756   9.5114   6.2258   6.2647   21.962   12.946   20.496   11.087 0.000000 0.000000 
1 1 1   13    0   32 o   49.542   7.0581   30.963   5.5279   43.129   7.4865   16.378   8.1971   64.616   5.8849   34.467   12.831 0.000000 0.000000 
1 1 1   13    0   33 o  159.514   2.9591  252.071   8.8504  267.950   15.666  244.628   10.726  162.980   4.8155  156.048   3.4405 0.000000 0.000000 
1 1 1   13    0   34 o   44.936   5.7228   22.534   4.5548   27.267   6.5418   18.080   6.3457   50.626   6.6421   39.245   9.3212 0.000000 0.000000 
1 1 1   13    0   35 o  112.496   2.7070  127.531   6.0702  121.589   8.3975  134.035   8.7848  109.744   3.8362  115.248   3.8205 0.000000 0.000000 
1 1 1   13    0   36 o   66.850   5.1451   44.895   5.9140   43.398   6.7594   49.782   12.212   64.843   5.2803   68.858   8.8321 0.000000 0.000000 
1 1 1   13    0   37 o   27.707   7.9270   11.202   4.3083   12.226   6.0229   10.129   6.1654   29.570   10.995   25.845   11.422 0.000000 0.000000 
1 1 1   13    0   38 o   44.091   6.7151   20.249   4.9851   33.585   8.8754   14.103   6.0253   55.536   8.3832   32.645   10.493 0.000000 0.000000 
1 1 1   13    0   39 o   17.691   7.5556   3.5091   4.6277   6.2826   7.6816   1.9290   5.7980   20.358   11.795   15.025   9.4456 0.000000 0.000000 
1 1 1   13    0   40 o   42.381   7.0436   21.132   5.0250   24.088   8.3743   19.468   6.2815   44.087   10.989   40.676   8.8142 0.000000 0.000000 
1 1 1   13    0   41 o   18.088   7.9035   4.0863   5.4734   4.5610   8.0864   3.6848   7.4356   18.637   11.460   17.539   10.888 0.000000 0.000000 
1 1 1   13    0   42 f   43.211   8.0985   24.056   6.0494   29.363   9.0751   19.813   8.1153   48.900   10.592   37.521   12.254 0.000000 0.000000 
1 1 1   13    0   43 o   20.571   8.4365   6.5056   5.9457   1.9760   8.4799   10.886   8.3389   16.668   10.857   24.474   12.916 0.000000 0.000000 
1 1 1   13    0   44 o   17.112   10.909   3.5109   8.0023   3.5109   8.0023   3.5109   8.0023   17.112   10.909   17.112   10.909 0.000000 0.000000 
1 1 1   13    0   45 o   35.054   9.3392   20.267   6.4044   16.148   9.2863   24.003   8.8442   29.199   13.959   40.909   12.411 0.000000 0.000000 
1 1 1   13    0   46 o   34.246   13.454   19.547   8.7963   19.547   8.7963   19.547   8.7963   34.246   13.454   34.246   13.454 0.000000 0.000000 
1 1 1   13    0   47 o   17.068   7.7560   3.1854   6.1454  -1.9258   8.9522   7.7405   8.4512   14.229   9.8468   19.908   11.986 0.000000 0.000000 
1 1 1   13    1    0 o  326.233   3.0914  1064.94   20.166  1064.94   20.166  1064.94   20.166  326.233   3.0914  326.233   3.0914 0.000000 0.000000 
1 1 1   13    1    1 o  324.307   2.0435  1053.28   13.141  1059.23   17.502  1045.59   19.896  325.371   2.6895  323.242   3.0775 2.128387 4.087097 
1 1 1   13    1    2 o  110.786   1.7439  122.806   3.8607  122.441   5.5722  123.142   5.3541  110.627   2.5185  110.945   2.4130 -0.3183136 3.487845 
1 1 1   13    1    3 o  250.347   1.9471  635.122   9.0195  605.755   15.996  648.812   10.921  246.021   3.2508  254.673   2.1442 -8.651550 3.894286 
1 1 1   13    1    4 o  233.266   1.9511  541.989   8.1992  550.135   15.472  538.808   9.6684  234.449   3.2997  232.083   2.0830 2.366440 3.902171 
1 1 1   13    1    5 f  213.398   1.6188  455.517   6.9079  452.118   9.6669  459.063   9.8749  212.586   2.2736  214.211   2.3049 -1.625122 3.237623 
1 1 1   13    1    6 o  271.884   2.0062  739.604   10.908  748.222   15.558  731.272   15.298  273.441   2.8448  270.327   2.8295 3.113892 4.012338 
1 1 1   13    1    7 o  105.655   1.8443  108.975   3.7948  123.376   6.2588  100.604   4.7721  111.034   2.8184  100.275   2.3795 10.75861 3.688541 
1 1 1   13    1    8 o  238.017   1.7919  569.149   8.4356  550.771   12.811  583.217   11.209  234.600   2.7304  241.435   2.3212 -6.835739 3.583744 
1 1 1   13    1    9 o  128.943   1.6327  165.788   4.2030  153.795   5.7638  179.407   6.1422  123.979   2.3245  133.907   2.2935 -9.927315 3.265447 
1 1 1   13    1   10 f  155.091   1.6773  240.667   5.1459  240.757   7.8814  240.600   6.7940  155.110   2.5406  155.073   2.1906 0.3668213E-01 3.354576 
1 1 1   13    1   11 o  121.321   1.6640  147.296   4.0358  147.943   5.6319  146.614   5.7863  121.596   2.3158  121.046   2.3901 0.5496597 3.328030 
1 1 1   13    1   12 o  255.540   1.6886  653.295   8.6293  662.010   12.318  644.896   12.093  257.213   2.3945  253.867   2.3817 3.345459 3.377265 
1 1 1   13    1   13 o   80.527   2.0218   64.565   3.2469   71.468   4.7828   58.664   4.4220   84.499   2.8301   76.555   2.8881 7.944183 4.043614 
1 1 1   13    1   14 o  168.528   1.8672  283.544   5.9722  281.971   7.3544  286.591   10.234  167.867   2.1906  169.189   3.0243 -1.321793 3.734321 
1 1 1   13    1   15 o  153.112   1.7016  233.664   5.1370  229.062   6.6923  240.266   8.0149  151.294   2.2117  154.930   2.5866 -3.635727 3.403264 
1 1 1   13    1   16 o  150.981   1.5506  227.992   4.6799  232.133   6.7436  224.144   6.4999  152.302   2.2139  149.660   2.1715 2.641586 3.101121 
1 1 1   13    1   17 o  323.699   1.9072  1048.69   12.345  1033.69   17.246  1064.45   17.678  321.328   2.6835  326.070   2.7107 -4.741943 3.814358 
1 1 1   13    1   18 o   61.041   2.7689   37.240   3.3493   36.537   4.4266   38.182   5.1225   60.379   3.6657   61.703   4.1509 -1.324596 5.537793 
1 1 1   13    1   19 o   69.885   2.9839   46.993   4.0536   57.654   6.7768   41.054   5.0582   75.790   4.4708   63.981   3.9529 11.80874 5.967720 
1 1 1   13    1   20 o  195.435   1.9998  385.464   7.2997  374.374   12.782  390.831   8.8925  193.276   3.3066  197.594   2.2502 -4.318344 3.999637 
1 1 1   13    1   21 o  154.206   1.9397  234.370   5.6316  249.274   9.9255  227.294   6.8390  157.727   3.1464  150.685   2.2693 7.042389 3.879401 
1 1 1   13    1   22 o  121.894   1.8021  148.418   4.3723  145.251   5.8736  152.354   6.5479  120.446   2.4383  123.342   2.6544 -2.895561 3.604287 
1 1 1   13    1   23 o  176.409   1.5960  311.499   5.6303  305.071   7.9007  318.132   8.0258  174.559   2.2630  178.258   2.2512 -3.698593 3.192029 
1 1 1   13    1   24 o  127.981   1.8660  163.314   4.7043  159.801   6.1131  168.417   7.3667  126.319   2.4197  129.643   2.8411 -3.324371 3.731904 
1 1 1   13    1   25 o   83.218   2.0981   69.427   3.4911   67.630   4.9401   71.220   4.9341   82.139   3.0071   84.296   2.9267 -2.157112 4.196215 
1 1 1   13    1   26 o   96.835   1.9599   93.984   3.7956   93.865   5.3951   94.100   5.3409   96.773   2.7875   96.896   2.7560 -0.1233597 3.919886 
1 1 1   13    1   27 o   20.084   5.3516   2.7825   3.0099   0.9949   4.2484   4.5841   4.2650   17.825   7.3576   22.343   7.7733 -4.518034 10.70318 
1 1 1   13    1   28 o   82.472   2.1954   68.142   3.6184   71.632   5.2295   64.936   5.0119   84.496   3.0945   80.448   3.1150 4.048386 4.390809 
1 1 1   13    1   29 o   89.282   2.1252   79.923   3.7941   81.887   5.4187   78.033   5.3142   90.359   2.9985   88.206   3.0124 2.152985 4.250332 
1 1 1   13    1   30 o   87.118   2.5286   76.287   4.4004   76.985   6.3955   75.659   6.0639   87.486   3.6552   86.751   3.4950 0.7347565 5.057186 
1 1 1   13    1   31 o   73.200   2.5027   53.899   3.6625   52.348   5.1911   55.436   5.1681   72.145   3.5977   74.256   3.4799 -2.111198 5.005340 
1 1 1   13    1   32 o   78.131   2.8982   61.878   4.4790   64.019   5.9728   59.127   6.7707   79.736   3.7453   76.525   4.4238 3.211014 5.796342 
1 1 1   13    1   33 o   73.428   2.5703   54.399   3.7673   56.895   5.2538   51.757   5.4050   75.185   3.4939   71.671   3.7707 3.513702 5.140589 
1 1 1   13    1   34 o   54.435   3.0894   30.088   3.3516   31.964   4.6551   28.069   4.8294   56.236   4.1388   52.634   4.5877 3.601883 6.178726 
1 1 1   13    1   35 o  100.721   2.1874  101.656   4.2865  104.702   6.9615   99.797   5.4400  101.844   3.4178   99.598   2.7310 2.245605 4.374835 
1 1 1   13    1   36 o   53.750   3.2198   29.450   3.4548   31.744   4.9191   27.216   4.8534   55.848   4.4040   51.651   4.6983 4.197750 6.439609 
1 1 1   13    1   37 o   48.813   3.6512   23.837   3.5142   20.405   4.5368   28.984   5.5567   44.560   5.0906   53.066   5.2356 -8.506336 7.302441 
1 1 1   13    1   38 o   54.781   3.1224   30.521   3.4050   33.975   5.1193   27.780   4.5600   57.525   4.4497   52.037   4.3815 5.487419 6.244720 
1 1 1   13    1   39 o   17.810   5.1836  -0.8395   3.4028  -6.3074   4.7489   4.9302   4.8782   13.011   6.2546   22.609   8.2680 -9.598735 10.36725 
1 1 1   13    1   40 o   22.902   5.7036   4.7693   3.6693   8.7597   4.8434  -0.6059   5.6213   27.790   8.1750   18.014   7.9556 9.776524 11.40716 
1 1 1   13    1   41 o   17.174   5.4424  -1.2266   3.8805  -0.3639   5.3758  -2.1652   5.6072   17.633   7.7848   16.714   7.6078 0.9192924 10.88487 
1 1 1   13    1   42 o   19.964   5.9359   1.8804   4.1356   4.3544   5.7241  -0.8212   5.9817   21.988   8.7328   17.940   8.0423 4.047682 11.87179 
1 1 1   13    1   43 f   18.424   5.9622  -2.0059   4.6730  -3.2359   5.7684   0.3427   7.9708   16.020   7.4490   20.827   9.3113 -4.806484 11.92430 
1 1 1   13    1   44 o   46.352   4.8494   24.566   4.4752   22.157   6.3197   26.990   6.3380   43.755   7.2217   48.949   6.4741 -5.194157 9.698866 
1 1 1   13    1   45 f   22.843   9.0053   0.0000   0.0000  ?   ?    5.9105   6.0453  ?   ?    22.843   9.0053      ?      ? 
1 1 1   13    1   46 o   16.929   7.7261   0.0000   0.0000  ?   ?   -1.0718   5.8667  ?   ?    16.929   7.7261      ?      ? 
1 1 1   13    1   47 o   19.178   6.1939   0.5714   5.0259  -0.0035   6.1437   1.7345   8.7386   17.620   8.0050   20.735   9.4540 -3.115265 12.38784 
1 1 1   13    2    0 o   20.973   9.7612   6.4652   4.5172   6.4652   4.5172   6.4652   4.5172   20.973   9.7612   20.973   9.7612 0.000000 0.000000 
1 1 1   13    2    1 o  303.777   2.1038  922.690   12.773  904.736   17.679  942.299   18.476  300.691   2.9397  306.864   3.0104 -6.173737 4.207671 
1 1 1   13    2    2 o  378.958   2.2670  1430.14   16.928  1477.54   26.497  1397.45   22.003  384.215   3.4482  373.701   2.9440 10.51337 4.533977 
1 1 1   13    2    3 o  258.857   2.0040  673.271   9.4470  663.741   17.380  677.267   11.255  257.518   3.3744  260.196   2.1628 -2.678345 4.008049 
1 1 1   13    2    4 o  359.569   3.1789  1303.11   18.551  1281.06   40.504  1308.97   20.869  357.462   5.6656  361.677   2.8850 -4.214905 6.357822 
1 1 1   13    2    5 o   86.236   2.5609   73.786   4.1735   76.455   7.2580   72.468   5.1012   87.376   4.1533   85.096   2.9973 2.279648 5.121894 
1 1 1   13    2    6 o  233.080   1.7807  543.396   8.2165  544.743   12.554  542.386   10.867  233.323   2.6903  232.836   2.3337 0.4871063 3.561415 
1 1 1   13    2    7 f   42.246   4.0783   18.819   3.2230   14.049   4.7902   22.765   4.3566   36.824   6.7563   47.667   4.5698 -10.84239 8.156642 
1 1 1   13    2    8 o   76.242   2.5463   58.603   3.8541   53.806   5.6523   62.772   5.2689   73.299   3.8557   79.185   3.3270 -5.886543 5.092638 
1 1 1   13    2    9 o  157.797   1.6656  248.363   5.2206  242.766   6.9517  255.603   7.9062  155.769   2.2314  159.825   2.4734 -4.055969 3.331213 
1 1 1   13    2   10 o   17.629   5.1748   0.6988   3.0122   1.6743   3.9773  -0.6133   4.6128   18.217   7.2655   17.040   7.3707 1.177643 10.34962 
1 1 1   13    2   11 o  114.247   1.9330  130.531   4.4121  139.298   6.3295  122.244   6.1535  117.978   2.6825  110.517   2.7840 7.461342 3.866045 
1 1 1   13    2   12 o  112.007   1.8523  125.575   4.0960  125.691   5.3799  125.415   6.3176  112.076   2.4001  111.939   2.8219 0.1368790 3.704565 
1 1 1   13    2   13 o   79.204   2.3199   62.655   3.6343   61.780   4.7807   63.854   5.5940   78.557   3.0428   79.850   3.5028 -1.293205 4.639862 
1 1 1   13    2   14 o  161.505   1.5485  260.715   4.9989  249.858   6.9439  272.394   7.2021  158.018   2.1972  164.992   2.1826 -6.973297 3.096960 
1 1 1   13    2   15 o  105.955   1.7689  112.311   3.7457  106.480   5.2371  118.417   5.3595  103.140   2.5388  108.771   2.4637 -5.630760 3.537706 
1 1 1   13    2   16 o   31.858   4.8676   10.655   3.0076   11.250   4.1162   9.9732   4.4053   32.874   6.4916   30.842   7.2549 2.031755 9.735204 
1 1 1   13    2   17 o   22.246   5.2793   4.6660   2.7752   5.1309   3.9613   4.2178   3.8891   22.981   7.5034   21.510   7.4286 1.471308 10.55870 
1 1 1   13    2   18 o  212.252   1.8523  451.011   7.8628  446.045   11.086  456.037   11.154  211.076   2.6261  213.428   2.6129 -2.352448 3.704573 
1 1 1   13    2   19 o  129.745   2.0492  166.585   4.9686  174.232   8.8515  163.068   6.0037  131.858   3.3565  127.632   2.3520 4.225822 4.098495 
1 1 1   13    2   20 o   86.913   1.9985   75.690   3.4724   74.460   4.9619   76.870   4.8610   86.219   2.8775   87.608   2.7743 -1.388893 3.997096 
1 1 1   13    2   21 o  116.540   2.0680  133.122   4.5488  144.798   8.0163  127.577   5.5243  120.198   3.3346  112.882   2.4469 7.315727 4.136074 
1 1 1   13    2   22 o  197.416   1.6958  390.109   6.6552  389.393   8.9305  391.002   9.9804  197.225   2.2640  197.607   2.5253 -0.3813324 3.391619 
1 1 1   13    2   23 o   52.558   2.9630   27.663   3.1068   30.563   4.5110   25.046   4.2851   55.176   4.0879   49.939   4.2903 5.237091 5.925980 
1 1 1   13    2   24 o   18.156   5.1819   1.3943   2.9189   0.5291   4.0476   2.3318   4.2133   16.983   7.1060   19.329   7.5441 -2.346663 10.36382 
1 1 1   13    2   25 o   19.955   5.5788   2.2889   3.2437   2.3023   4.1969   2.2690   5.1115   19.260   7.5270   20.650   8.2363 -1.389704 11.15760 
1 1 1   13    2   26 o  146.497   1.8313  214.732   5.2831  213.283   6.8825  216.810   8.2431  145.921   2.3583  147.073   2.8024 -1.151794 3.662629 
1 1 1   13    2   27 o   55.298   2.9616   30.760   3.2746   30.625   4.6800   30.889   4.5833   55.175   4.2411   55.420   4.1351 -0.2451668 5.923296 
1 1 1   13    2   28 o  220.655   1.8054  489.422   7.8995  476.301   11.891  499.786   10.569  217.965   2.7277  223.345   2.3660 -5.379257 3.610859 
1 1 1   13    2   29 o   29.047   5.2869   8.6288   3.2690   13.291   4.7834   4.5432   4.4779   35.586   6.9694   22.509   7.9518 13.07679 10.57374 
1 1 1   13    2   30 o  105.040   2.3167  111.071   4.8550  107.068   7.0384  114.704   6.7057  103.211   3.4097  106.870   3.1373 -3.658745 4.633433 
1 1 1   13    2   31 o   64.019   3.6237   40.259   4.2935   38.402   5.1198   44.660   7.8821   61.732   4.1468   66.306   5.9437 -4.573662 7.247328 
1 1 1   13    2   32 o   52.378   3.6841   27.781   3.8568   28.388   5.5757   27.224   5.3407   52.918   5.2682   51.837   5.1514 1.080662 7.368237 
1 1 1   13    2   33 o  114.106   1.9065  130.699   4.3490  135.885   6.1874  125.635   6.1141  116.350   2.6590  111.863   2.7328 4.486275 3.812935 
1 1 1   13    2   34 o   82.220   2.6303   67.167   4.2071   72.526   6.9023   63.999   5.3069   84.718   4.0736   79.721   3.3284 4.997856 5.260509 
1 1 1   13    2   35 o  104.827   2.1154  110.561   4.3792  111.512   6.7622  109.874   5.7471  105.156   3.2153  104.498   2.7498 0.6572952 4.230819 
1 1 1   13    2   36 o   64.029   2.6538   41.545   3.3967   40.762   4.8490   42.300   4.7595   63.420   3.8229   64.637   3.6817 -1.217136 5.307509 
1 1 1   13    2   37 o   76.379   2.4102   59.060   3.6816   59.671   5.2304   58.460   5.1831   76.771   3.4065   75.987   3.4105 0.7841263 4.820350 
1 1 1   13    2   38 o   29.046   5.7517   8.9849   3.6979   4.6427   4.9898   14.275   5.5075   22.412   8.3367   35.680   7.9263 -13.26805 11.50334 
1 1 1   13    2   39 o   23.117   5.7890   5.3315   3.3782   4.0976   4.7127   6.6357   4.8451   21.411   8.0739   24.824   8.2984 -3.413139 11.57800 
1 1 1   13    2   40 o   27.984   6.1091   8.5180   3.7026   6.8980   4.7241   11.098   5.9618   25.063   8.1941   30.905   9.0631 -5.842331 12.21814 
1 1 1   13    2   41 o   31.118   6.1919   11.549   4.0428   12.884   5.5878   10.082   5.8564   33.090   8.4203   29.146   9.0805 3.944056 12.38373 
1 1 1   13    2   42 o   18.288   5.9071  -1.8382   4.7456  -0.4307   5.9491  -4.3011   7.8694   18.164   8.0846   18.411   8.6147 -0.2473240 11.81411 
1 1 1   13    2   43 o   29.549   6.2716   10.761   4.1968   6.9582   5.9631   14.493   5.9077   24.707   9.1289   34.391   8.6022 -9.684013 12.54330 
1 1 1   13    2   44 o   16.589   5.3197  -3.2795   4.0772  -8.9161   5.6465   2.8610   5.8934   13.029   6.3866   20.149   8.5094 -7.119974 10.63943 
1 1 1   13    2   45 o   28.987   5.9545   10.148   4.2199   3.2046   5.7816   18.064   6.1733   20.134   8.4620   37.839   8.3796 -17.70510 11.90897 
1 1 1   13    2   46 o   17.795   5.6366   0.0622   4.1923  -1.9176   6.0279   1.9170   5.8345   16.618   7.6837   18.972   8.2491 -2.353653 11.27327 
1 1 1   13    2   47 o   15.323   5.1242  -3.5880   4.1882  -3.4629   5.7896  -3.7253   6.0663   15.209   7.1791   15.437   7.3137 -0.2282915 10.24840 
1 1 1   13    3    0 o   83.922   2.8823   70.700   4.8252   70.700   4.8252   70.700   4.8252   83.922   2.8823   83.922   2.8823 0.000000 0.000000 
1 1 1   13    3    1 o  487.828   2.7547  2387.89   26.693  2334.34   39.917  2431.20   35.901  482.833   4.1336  492.822   3.6424 -9.988159 5.509398 
1 1 1   13    3    2 o   63.306   2.6932   40.217   3.3770   40.839   4.4944   39.411   5.1178   63.874   3.5181   62.738   4.0787 1.136559 5.386357 
1 1 1   13    3    3 o  250.479   1.9746  623.744   8.9562  637.293   16.784  618.349   10.590  252.336   3.3256  248.622   2.1298 3.714447 3.949156 
1 1 1   13    3    4 o  125.656   2.0688  157.522   4.9319  159.525   8.4625  156.492   6.0691  126.245   3.3516  125.067   2.4263 1.178551 4.137681 
1 1 1   13    3    5 o  156.434   2.4257  242.314   6.2355  249.617   13.544  240.350   7.0241  157.869   4.2898  154.999   2.2659 2.870316 4.851420 
1 1 1   13    3    6 o  178.435   1.7265  318.262   6.0847  320.448   9.3887  316.678   7.9898  178.955   2.6232  177.914   2.2454 1.040985 3.452972 
1 1 1   13    3    7 o  211.979   1.7147  451.130   7.2277  433.718   10.694  465.773   9.8068  208.193   2.5682  215.764   2.2726 -7.570938 3.429334 
1 1 1   13    3    8 o   24.190   5.6480   5.2318   3.2007   7.6887   4.9412   3.4557   4.2013   27.528   8.2943   20.852   7.6683 6.675245 11.29593 
1 1 1   13    3    9 o   41.557   3.7661   16.628   3.0257   20.016   5.1319   14.823   3.7461   44.662   5.7452   38.452   4.8711 6.209843 7.532297 
1 1 1   13    3   10 o  111.160   1.9901  125.947   4.2805  133.816   5.5061  113.925   6.8053  115.644   2.3806  106.677   3.1897 8.966507 3.980124 
1 1 1   13    3   11 o  186.310   1.7176  344.823   6.2988  361.157   9.9221  333.797   8.1520  189.970   2.6115  182.651   2.2316 7.319122 3.435104 
1 1 1   13    3   12 o  156.536   1.5509  245.186   4.8538  237.332   6.8442  253.132   6.8847  154.013   2.2220  159.059   2.1642 -5.046188 3.101747 
1 1 1   13    3   13 o  118.693   1.7738  140.107   4.1582  146.401   6.4689  135.675   5.4282  120.944   2.6743  116.441   2.3309 4.502823 3.547551 
1 1 1   13    3   14 o  187.813   1.5487  352.959   5.8172  349.316   8.2062  356.639   8.2474  186.839   2.1961  188.788   2.1843 -1.948929 3.097401 
1 1 1   13    3   15 o   53.554   2.7733   28.740   2.9702   29.253   4.2341   28.243   4.1676   54.024   3.9187   53.083   3.9255 0.9411469 5.546679 
1 1 1   13    3   16 o   49.261   3.2578   24.068   3.1647   25.958   4.9786   22.787   4.0996   50.854   4.8950   47.667   4.3002 3.187119 6.515565 
1 1 1   13    3   17 f  195.902   1.7121  384.932   6.6446  378.164   10.070  390.150   8.8425  194.361   2.5907  197.443   2.2393 -3.082718 3.424295 
1 1 1   13    3   18 o   66.634   2.7331   44.402   3.6370   46.568   5.3236   42.505   4.9805   68.153   3.9056   65.115   3.8243 3.037529 5.466196 
1 1 1   13    3   19 o  297.365   1.9787  887.952   11.659  867.353   17.622  903.990   15.549  294.257   2.9943  300.473   2.5874 -6.215302 3.957384 
1 1 1   13    3   20 o   38.735   3.8135   15.098   2.9485   14.986   4.2978   15.198   4.0527   38.592   5.5683   38.878   5.2121 -0.2862854 7.627042 
1 1 1   13    3   21 o  167.408   1.6651  280.030   5.5433  285.456   8.3312  275.720   7.4256  168.851   2.4670  165.965   2.2371 2.886505 3.330294 
1 1 1   13    3   22 o   58.528   3.2069   34.840   3.6878   31.705   5.6200   37.210   4.8871   56.160   5.0036   60.897   4.0126 -4.737209 6.413809 
1 1 1   13    3   23 o  103.284   1.9947  106.699   4.0668  107.974   6.2951  105.785   5.3279  103.798   3.0324  102.770   2.5921 1.027557 3.989304 
1 1 1   13    3   24 o   79.703   2.1483   63.676   3.4243   63.790   4.8251   63.560   4.8605   79.776   3.0242   79.630   3.0520 0.1455765 4.296500 
1 1 1   13    3   25 o  191.516   1.6116  367.292   6.1727  367.716   8.7814  366.877   8.6785  191.624   2.2913  191.408   2.2670 0.2161407 3.223270 
1 1 1   13    3   26 o  121.529   1.7828  147.775   4.3292  139.363   6.0101  156.846   6.2414  117.937   2.5480  125.121   2.4941 -7.184471 3.565531 
1 1 1   13    3   27 o  124.457   1.9685  154.980   4.8282  153.460   6.2970  157.150   7.5210  123.744   2.5444  125.170   3.0043 -1.425690 3.936970 
1 1 1   13    3   28 f  155.361   1.6730  241.873   5.1973  237.578   7.3718  246.117   7.3286  153.986   2.3937  156.736   2.3379 -2.749893 3.345922 
1 1 1   13    3   29 o   67.055   2.6228   45.124   3.5154   47.187   5.0638   43.204   4.8840   68.534   3.6944   65.576   3.7239 2.958611 5.245572 
1 1 1   13    3   30 o  111.576   2.2064  125.025   4.9234  124.644   6.9786  125.404   6.9471  111.405   3.1321  111.747   3.1084 -0.3427124 4.412733 
1 1 1   13    3   31 o   89.026   2.1680   79.585   3.8454   79.692   5.6940   79.496   5.2140   89.064   3.1966   88.988   2.9296 0.7671356E-01 4.335972 
1 1 1   13    3   32 o   76.812   2.7503   59.477   4.2190   58.787   6.1119   60.105   5.8313   76.369   4.0015   77.254   3.7741 -0.8849640 5.500540 
1 1 1   13    3   33 o   80.967   2.5024   65.693   3.9633   67.464   6.3373   64.555   5.0791   81.805   3.8734   80.129   3.1693 1.676689 5.004803 
1 1 1   13    3   34 o   44.400   3.7927   20.272   3.3307   17.255   4.7854   23.106   4.6387   41.093   5.8226   47.707   4.8617 -6.614063 7.585418 
1 1 1   13    3   35 o   27.712   5.6785   8.2942   3.3243   8.4259   4.5430   8.1423   4.8774   27.897   7.8265   27.527   8.2297 0.3706398 11.35708 
1 1 1   13    3   36 o   22.032   5.5364   4.5830   3.0711   4.3157   4.4622   4.8236   4.2333   21.795   7.9138   22.269   7.7447 -0.4734993 11.07283 
1 1 1   13    3   37 o   73.693   2.4013   54.965   3.5383   56.674   5.0481   53.315   4.9609   74.825   3.3733   72.561   3.4184 2.263443 4.802590 
1 1 1   13    3   38 o   38.130   4.7341   15.996   3.4186   14.008   5.3288   17.387   4.4565   35.394   7.7407   40.866   5.4525 -5.472172 9.468288 
1 1 1   13    3   39 o   34.561   5.9780   13.696   3.9717   13.857   4.9230   13.396   6.7218   35.343   7.2142   33.779   9.5341 1.564606 11.95597 
1 1 1   13    3   40 o   30.823   5.9344   10.831   3.7313   10.179   4.9531   11.686   5.6737   29.867   8.0916   31.779   8.6829 -1.912104 11.86877 
1 1 1   13    3   41 o   19.820   6.0475   0.8038   4.5030   3.5852   5.5523  -4.5421   7.6974   21.315   8.5518   18.325   8.5532 2.989695 12.09502 
1 1 1   13    3   42 o   29.086   6.3009   10.217   4.2267   13.999   5.9194   6.2820   6.0374   33.965   8.6805   24.206   9.1354 9.758753 12.60185 
1 1 1   13    3   43 o   21.367   6.0419   3.1380   4.1680   7.4670   5.9846  -0.9399   5.8084   25.263   9.1657   17.472   7.8746 7.791462 12.08380 
1 1 1   13    3   44 o   46.808   4.7269   25.080   4.3793   27.532   6.0390   22.361   6.3599   49.733   6.0715   43.883   7.2465 5.849670 9.453787 
1 1 1   13    3   45 o   27.418   6.2388   9.7300   4.2251   14.007   5.8316   5.0040   6.1298   32.846   8.7268   21.991   8.9181 10.85492 12.47754 
1 1 1   13    3   46 o   29.568   6.3031   11.544   4.1989   7.8855   5.7989   15.577   6.0879   24.730   9.0174   34.406   8.8092 -9.675694 12.60617 
1 1 1   13    3   47 o   21.111   6.2158   4.7682   4.3881   6.0857   5.9424   3.1884   6.5073   22.212   8.8738   20.009   8.7062 2.202381 12.43150 
1 1 1   13    4    0 o   35.773   7.8289   14.512   4.8992   14.512   4.8992   14.512   4.8992   35.773   7.8289   35.773   7.8289 0.000000 0.000000 
1 1 1   13    4    1 o  376.700   2.0946  1419.39   15.776  1445.99   22.637  1394.28   21.998  380.129   2.9776  373.272   2.9466 6.856964 4.189106 
1 1 1   13    4    2 f  165.981   1.6945  273.544   5.5429  287.450   8.7007  264.046   7.1909  169.499   2.5666  162.463   2.2131 7.035843 3.388980 
1 1 1   13    4    3 o  145.350   1.7607  209.333   5.0395  222.665   7.9507  200.379   6.5155  149.176   2.6649  141.524   2.3019 7.651993 3.521390 
1 1 1   13    4    4 o  216.677   1.7395  470.048   7.4505  467.611   11.426  471.851   9.8268  216.179   2.6428  217.174   2.2624 -0.9949493 3.478905 
1 1 1   13    4    5 o  292.251   2.2211  857.708   12.264  846.099   21.083  863.645   15.077  290.709   3.6262  293.793   2.5660 -3.083893 4.442195 
1 1 1   13    4    6 o  268.512   2.6033  727.330   9.9120  714.199   25.691  729.626   10.744  266.957   4.8117  270.066   1.9891 -3.108917 5.206671 
1 1 1   13    4    7 o   74.680   2.3636   56.070   3.3409   55.088   5.7163   56.580   4.1174   74.167   3.8537   75.192   2.7379 -1.025024 4.727258 
1 1 1   13    4    8 o  225.578   1.6882  510.002   7.3329  506.009   12.115  512.311   9.2122  224.862   2.6938  226.294   2.0354 -1.432114 3.376344 
1 1 1   13    4    9 o  132.879   1.7710  175.983   4.5836  179.746   7.4109  173.652   5.8331  134.015   2.7650  131.743   2.2138 2.271973 3.542034 
1 1 1   13    4   10 o  198.967   1.6976  395.894   6.6495  397.448   10.371  394.809   8.6648  199.287   2.6021  198.646   2.1810 0.6407928 3.395185 
1 1 1   13    4   11 o  193.867   1.5437  376.009   5.9842  374.376   8.3733  377.714   8.5555  193.438   2.1643  194.296   2.2017 -0.8586273 3.087342 
1 1 1   13    4   12 f  119.869   1.6615  143.591   3.9806  149.926   5.7498  137.759   5.5164  122.405   2.3487  117.334   2.3507 5.071701 3.322982 
1 1 1   13    4   13 o   62.341   2.5179   38.883   3.1346   35.976   4.3613   41.990   4.5083   59.931   3.6386   64.751   3.4813 -4.820152 5.035768 
1 1 1   13    4   14 o  135.844   1.7355  184.205   4.6551  187.697   7.2107  181.710   6.0954  136.936   2.6329  134.752   2.2617 2.184555 3.470936 
1 1 1   13    4   15 o   68.567   2.8179   47.801   3.6055   45.224   6.2790   49.070   4.4038   67.137   4.6762   69.997   3.1457 -2.859879 5.635827 
1 1 1   13    4   16 o  139.702   1.5680  195.358   4.3797  200.404   6.1879  190.292   6.1998  141.511   2.1864  137.892   2.2481 3.619202 3.135916 
1 1 1   13    4   17 o   54.306   2.6871   29.360   2.9087   32.432   4.3239   26.820   3.9311   56.883   3.8006   51.728   3.7998 5.155132 5.374298 
1 1 1   13    4   18 o   72.936   2.3429   53.534   3.3732   54.859   4.4577   51.760   5.1597   74.009   3.0116   71.864   3.5899 2.144676 4.685857 
1 1 1   13    4   19 o  149.598   1.7003  224.033   5.0212  224.122   7.7504  223.969   6.5917  149.610   2.5902  149.586   2.2033 0.2395630E-01 3.400539 
1 1 1   13    4   20 o   37.096   4.3008   14.335   2.9781   8.5328   4.0781   20.966   4.3594   28.508   7.1570   45.684   4.7713 -17.17556 8.601634 
1 1 1   13    4   21 o  104.229   1.8923  109.256   3.9242  103.199   5.7511  114.534   5.3680  101.505   2.8329  106.953   2.5095 -5.447777 3.784594 
1 1 1   13    4   22 o   52.079   3.1194   27.816   3.1769   32.976   4.3713   22.038   4.6250   57.336   3.8120   46.823   4.9389 10.51290 6.238897 
1 1 1   13    4   23 o   74.194   2.2650   55.199   3.3581   54.796   4.8404   55.572   4.6627   73.930   3.2736   74.459   3.1310 -0.5297623 4.529902 
1 1 1   13    4   24 o  120.117   1.9084  144.990   4.5064  142.105   7.0171  147.015   5.8790  119.075   2.9465  121.158   2.4262 -2.082977 3.816830 
1 1 1   13    4   25 o   95.131   2.1698   90.201   4.0219   93.047   6.5103   88.445   5.1147   96.311   3.3798   93.950   2.7220 2.360886 4.339650 
1 1 1   13    4   26 o  118.068   1.7909  139.681   4.2285  141.810   5.9814  137.553   5.9787  118.969   2.5139  117.166   2.5514 1.802811 3.581747 
1 1 1   13    4   27 o   63.259   2.6936   40.216   3.4054   40.186   4.9092   40.244   4.7280   63.230   3.8820   63.288   3.7353 -0.5733490E-01 5.387236 
1 1 1   13    4   28 o   42.421   4.3924   18.358   3.6672   19.055   4.8327   17.413   5.6306   43.430   5.5638   41.412   6.7982 2.017551 8.784764 
1 1 1   13    4   29 o  144.445   2.0785  206.673   5.6998  201.215   6.9879  217.521   9.8524  141.697   2.4658  147.194   3.3467 -5.496262 4.157018 
1 1 1   13    4   30 o   53.191   3.5272   28.230   3.7106   31.025   5.7851   26.277   4.8365   55.370   5.2240   51.011   4.7406 4.358902 7.054344 
1 1 1   13    4   31 o  114.194   1.9724  130.641   4.4725  132.770   6.7652  128.988   5.9611  114.996   2.9415  113.392   2.6285 1.604042 3.944808 
1 1 1   13    4   32 o   69.871   3.1403   49.527   4.2780   48.257   6.8113   50.354   5.4977   69.048   4.9323   70.693   3.8884 -1.645020 6.280666 
1 1 1   13    4   33 o   97.355   2.0741   95.284   4.0358   93.279   5.7757   97.198   5.6417   96.344   2.9974   98.367   2.8677 -2.023453 4.148256 
1 1 1   13    4   34 o   16.963   5.0349  -0.5527   3.1004   2.9854   4.4268  -3.9589   4.3435   20.205   7.7645   13.720   6.4121 6.484434 10.06985 
1 1 1   13    4   35 o   71.851   2.4876   52.239   3.5697   50.311   5.1213   54.061   4.9783   70.536   3.6303   73.167   3.4020 -2.630867 4.975185 
1 1 1   13    4   36 o   71.714   2.6049   52.129   3.7140   52.463   4.9978   51.717   5.5504   72.022   3.4696   71.406   3.8865 0.6159897 5.209866 
1 1 1   13    4   37 o   54.461   2.9974   29.948   3.2384   35.860   4.8223   25.091   4.3705   59.352   4.0625   49.569   4.4085 9.782730 5.994874 
1 1 1   13    4   38 o   23.734   5.6280   5.6992   3.1713   7.7976   4.8118   4.0878   4.2167   26.517   8.2248   20.951   7.6846 5.566690 11.25607 
1 1 1   13    4   39 o   37.156   5.6939   15.752   4.0254   15.062   6.4813   16.186   5.1362   35.962   9.0193   38.349   6.9524 -2.386902 11.38787 
1 1 1   13    4   40 o   23.599   5.6475   5.2928   3.6222   9.6900   4.8652  -0.1761   5.4257   29.155   8.0733   18.042   7.8993 11.11338 11.29500 
1 1 1   13    4   41 o   41.486   5.2573   19.231   4.2393   23.040   6.2293   15.944   5.7859   45.929   6.7815   37.044   8.0353 8.885044 10.51451 
1 1 1   13    4   42 o   27.964   6.4741   9.4744   4.2588   11.515   5.8935   7.2448   6.1612   30.620   9.0212   25.309   9.2883 5.311111 12.94813 
1 1 1   13    4   43 o   38.492   6.8300   19.481   5.0692   17.332   9.0937   20.450   6.1059   35.170   11.364   41.813   7.5804 -6.643223 13.65991 
1 1 1   13    4   44 o   21.173   5.9466   2.9642   4.2262   8.6968   5.9459  -2.8887   6.0080   26.090   9.1684   16.256   7.5756 9.834028 11.89325 
1 1 1   13    4   45 o   31.176   6.2100   12.800   4.3831   18.376   6.1791   7.1520   6.2185   38.211   8.3171   24.140   9.2240 14.07087 12.42003 
1 1 1   13    4   46 o   18.672   5.7263   1.1784   4.0969  -2.0073   5.7574   4.4462   5.8311   16.214   7.5016   21.130   8.6537 -4.915823 11.45257 
1 1 1   13    4   47 o   20.480   6.2680   3.6422   4.9117  -1.3482   8.5252   6.1217   6.0092   18.831   8.8396   22.128   8.8890 -3.297132 12.53605 
1 1 1   13    5    0 o  183.719   2.5404  337.809   9.3303  337.809   9.3303  337.809   9.3303  183.719   2.5404  183.719   2.5404 0.000000 0.000000 
1 1 1   13    5    1 o  309.976   2.2189  962.950   13.110  957.272   22.170  966.003   16.258  309.234   3.5846  310.718   2.6161 -1.484070 4.437740 
1 1 1   13    5    2 o  226.965   2.0175  520.767   8.6173  499.681   14.823  531.531   10.591  223.432   3.3171  230.499   2.2974 -7.066116 4.034993 
1 1 1   13    5    3 o  115.217   1.8369  133.341   4.0552  131.017   6.7596  134.648   5.0685  114.420   2.9539  116.014   2.1844 -1.594711 3.673836 
1 1 1   13    5    4 o  211.329   1.7370  448.284   7.2635  436.497   11.033  457.301   9.6498  208.860   2.6412  213.798   2.2568 -4.937149 3.474036 
1 1 1   13    5    5 o  241.139   1.8917  582.975   7.9176  579.637   15.760  584.102   9.1571  240.637   3.2747  241.642   1.8948 -1.004974 3.783344 
1 1 1   13    5    6 o  144.688   2.3823  206.743   4.8866  213.618   12.831  205.577   5.2848  146.020   4.3937  143.356   1.8432 2.663864 4.764695 
1 1 1   13    5    7 o  218.053   1.6136  471.105   6.5555  488.362   11.723  463.254   7.9075  220.910   2.6533  215.196   1.8373 5.713837 3.227292 
1 1 1   13    5    8 o  145.083   1.6408  211.033   4.5340  209.226   7.6749  212.001   5.6194  144.593   2.6540  145.574   1.9301 -0.9810028 3.281575 
1 1 1   13    5    9 f  344.296   2.0416  1194.94   13.685  1148.31   21.806  1225.23   17.578  338.677   3.2193  349.914   2.5117 -11.23633 4.083233 
1 1 1   13    5   10 o  145.002   1.9796  209.183   5.2629  213.573   9.6526  207.327   6.2782  146.053   3.3045  143.951   2.1807 2.102798 3.959156 
1 1 1   13    5   11 o  250.186   1.7146  627.483   8.3284  621.561   13.479  631.140   10.592  249.209   2.7044  251.162   2.1086 -1.953384 3.429276 
1 1 1   13    5   12 o   74.154   2.3298   55.415   3.4157   52.460   5.1599   57.719   4.5571   72.375   3.5647   75.933   3.0008 -3.557693 4.659553 
1 1 1   13    5   13 o  198.437   1.6739  394.201   6.5832  393.001   9.9973  395.119   8.7475  198.161   2.5225  198.713   2.2010 -0.5526733 3.347794 
1 1 1   13    5   14 o  122.128   1.6574  149.228   4.0470  154.497   5.7730  144.137   5.6749  124.248   2.3232  120.008   2.3644 4.239822 3.314743 
1 1 1   13    5   15 o  298.863   1.8109  893.810   10.822  907.887   15.495  880.402   15.122  301.159   2.5725  296.568   2.5496 4.590942 3.621897 
1 1 1   13    5   16 o  261.460   1.6944  684.035   8.8588  672.961   12.397  695.592   12.664  259.298   2.3904  263.621   2.4019 -4.322693 3.388720 
1 1 1   13    5   17 o  202.576   1.8052  410.806   7.3137  408.972   10.344  412.639   10.343  202.123   2.5587  203.028   2.5471 -0.9051361 3.610398 
1 1 1   13    5   18 o  208.092   1.5820  433.352   6.5832  437.054   9.3987  429.785   9.2240  208.964   2.2489  207.221   2.2256 1.743103 3.164011 
1 1 1   13    5   19 o   96.004   1.9556   92.802   3.7270   87.574   5.5266   97.164   5.0476   93.500   2.9554   98.508   2.5620 -5.007454 3.911283 
1 1 1   13    5   20 f  163.744   1.6537  268.697   5.3878  265.564   8.0122  271.284   7.2794  162.862   2.4598  164.626   2.2109 -1.763977 3.307371 
1 1 1   13    5   21 f   50.049   3.2389   25.139   3.2369   23.223   4.5153   27.165   4.6426   48.083   4.6953   52.016   4.4627 -3.932808 6.477778 
1 1 1   13    5   22 o   45.286   3.4842   20.553   3.1492   19.663   4.2877   21.596   4.6403   44.228   4.8473   46.344   5.0063 -2.115936 6.968471 
1 1 1   13    5   23 o   60.714   2.5803   36.993   3.1323   37.809   4.4132   36.164   4.4464   61.392   3.5943   60.036   3.7031 1.355698 5.160617 
1 1 1   13    5   24 o   74.044   2.2949   54.969   3.3975   53.176   4.7788   56.803   4.8314   72.821   3.2812   75.267   3.2095 -2.446762 4.589880 
1 1 1   13    5   25 o  100.296   1.8899  100.787   3.7901  100.541   5.2983  101.045   5.4240  100.173   2.6446  100.419   2.7007 -0.2464066 3.779888 
1 1 1   13    5   26 o  113.461   1.9953  127.548   4.4518  137.056   7.0687  121.299   5.7312  116.904   3.0233  110.019   2.6046 6.884819 3.990535 
1 1 1   13    5   27 o   57.533   2.9433   33.355   3.3765   36.414   4.7848   30.321   4.7656   60.180   3.9754   54.886   4.3413 5.294250 5.886517 
1 1 1   13    5   28 o   38.602   4.5363   15.149   3.4100   13.266   4.5705   17.513   5.1213   35.610   6.6642   41.593   6.1564 -5.983273 9.072598 
1 1 1   13    5   29 o   59.667   3.8925   37.850   4.0671   40.144   4.8076   32.077   7.6274   63.186   3.8043   56.149   6.7921 7.037491 7.784963 
1 1 1   13    5   30 o   84.877   2.3659   71.483   3.9213   76.494   6.3562   68.405   4.9825   87.210   3.6442   82.544   3.0181 4.665680 4.731715 
1 1 1   13    5   31 o   52.591   3.5931   28.419   3.6681   26.067   5.8025   29.985   4.7339   50.666   5.7262   54.517   4.3417 -3.850647 7.186126 
1 1 1   13    5   32 o  100.378   2.2266  101.269   4.4697  102.088   6.3047  100.441   6.3377  100.790   3.1277   99.967   3.1699 0.8226929 4.453149 
1 1 1   13    5   33 o   56.757   3.1302   32.831   3.5228   29.637   5.1554   35.630   4.8251   54.097   4.7650   59.417   4.0603 -5.320518 6.260349 
1 1 1   13    5   34 o  114.914   1.8684  132.518   4.2868  135.438   6.2736  129.961   5.8714  116.087   2.7021  113.741   2.5810 2.346527 3.736739 
1 1 1   13    5   35 o   88.524   2.1489   78.961   3.8037   80.858   5.4430   77.149   5.3177   89.563   3.0387   87.484   3.0392 2.078224 4.297708 
1 1 1   13    5   36 o   44.540   3.6381   20.444   3.2241   18.811   4.6644   21.939   4.4614   42.758   5.4544   46.321   4.8158 -3.562481 7.276162 
1 1 1   13    5   37 o   17.209   5.1376   0.5293   3.0657  -0.6851   4.3124   1.7701   4.3591   15.967   7.0161   18.451   7.5069 -2.484327 10.27519 
1 1 1   13    5   38 o   74.018   2.5755   56.063   3.7764   53.681   5.6751   57.956   5.0592   72.496   3.9140   75.540   3.3487 -3.043747 5.151050 
1 1 1   13    5   39 o   18.209   5.4139   0.9153   3.3910   2.7931   4.9458  -0.7506   4.6584   20.088   8.0664   16.330   7.2233 3.757904 10.82786 
1 1 1   13    5   40 o   74.959   3.2987   57.495   4.9047   63.269   7.5450   53.269   6.4545   78.089   4.8310   71.828   4.4930 6.260994 6.597431 
1 1 1   13    5   41 o   24.490   6.6775   6.0662   4.7652   8.3018   5.6248   0.3827   8.9685   26.704   8.9412   22.276   9.9202 4.428665 13.35495 
1 1 1   13    5   42 o   49.038   5.8177   27.705   5.3256   29.219   8.9284   26.868   6.6352   48.766   9.4930   49.311   6.7279 -0.5443153 11.63540 
1 1 1   13    5   43 o   21.702   6.1103   4.3082   4.0256   5.8419   5.7171   2.8000   5.6693   23.235   8.8541   20.170   8.4229 3.064627 12.22051 
1 1 1   13    5   44 o   44.370   4.7744   22.481   4.2265   21.882   5.7556   23.183   6.2266   43.888   6.5571   44.851   6.9414 -0.9631577 9.548747 
1 1 1   13    5   45 o   22.340   6.2415   5.5367   4.1115   5.6292   5.9672   5.4532   5.6731   22.499   8.9224   22.181   8.7302 0.3179703 12.48299 
1 1 1   13    5   46 o   25.587   6.5197   8.6448   4.2898   7.6083   6.1282   9.6408   6.0071   24.420   9.2074   26.755   9.2332 -2.335304 13.03949 
1 1 1   13    5   47 o   19.463   5.9314   3.2053   4.2513   4.7736   5.8381   1.4349   6.2030   20.644   8.5793   18.282   8.1928 2.361904 11.86286 
1 1 1   13    6    0 o  108.663   2.7538  118.343   5.9763  118.343   5.9763  118.343   5.9763  108.663   2.7538  108.663   2.7538 0.000000 0.000000 
1 1 1   13    6    1 o  263.112   2.0355  684.553   9.5211  710.742   18.458  675.058   11.114  266.457   3.4636  259.767   2.1392 6.690674 4.070929 
1 1 1   13    6    2 o  215.180   2.0123   0.0000   0.0000  ?   ?   463.191   8.6600  ?   ?   215.180   2.0123      ?      ? 
1 1 1   13    6    3 o  129.882   2.4367  169.844   4.8003  167.390   11.459  170.366   5.2864  129.264   4.4326  130.500   2.0255 -1.236237 4.873404 
1 1 1   13    6    4 o   92.138   2.3697   88.005   3.5314   79.870   7.5876   90.255   3.9899   89.294   4.2487   94.983   2.1003 -5.688713 4.739456 
1 1 1   13    6    5 o  306.540   2.7887  923.381   11.814  965.809   32.076  916.722   12.708  310.371   5.1673  302.709   2.0990 7.661560 5.577348 
1 1 1   13    6    6 o  241.041   1.8918   0.0000   0.0000  ?   ?   581.220   9.1199  ?   ?   241.041   1.8918      ?      ? 
1 1 1   13    6    7 o  289.569   2.0510   0.0000   0.0000  ?   ?   838.874   11.878  ?   ?   289.569   2.0510      ?      ? 
1 1 1   13    6    8 o  128.536   1.9724  168.591   4.5217  158.154   8.4985  172.712   5.3404  125.682   3.3809  131.391   2.0322 -5.708679 3.944715 
1 1 1   13    6    9 o  172.744   1.9043  297.515   5.7787  300.996   11.343  296.294   6.7155  173.391   3.2709  172.096   1.9511 1.294693 3.808627 
1 1 1   13    6   10 o  173.332   1.9289  304.320   6.1689  291.193   11.005  310.335   7.4493  170.545   3.2264  176.119   2.1149 -5.574203 3.857713 
1 1 1   13    6   11 o  182.161   1.6242  330.804   5.6736  336.320   9.5213  327.767   7.0649  183.319   2.5969  181.004   1.9516 2.315598 3.248486 
1 1 1   13    6   12 o  219.438   1.4958  481.757   6.5269  482.180   9.7715  481.415   8.7704  219.519   2.2257  219.358   1.9991 0.1610870 2.991656 
1 1 1   13    6   13 o   59.990   2.5290   36.153   3.0082   42.278   4.3068   30.319   4.2035   64.972   3.3143   55.007   3.8209 9.964897 5.058031 
1 1 1   13    6   14 o  150.060   1.5503  225.223   4.6497  222.203   6.4439  228.503   6.7158  149.013   2.1622  151.108   2.2222 -2.094940 3.100524 
1 1 1   13    6   15 o   69.872   2.2418   49.012   3.1156   42.755   4.3750   55.449   4.4379   65.330   3.3484   74.413   2.9819 -9.082542 4.483694 
1 1 1   13    6   16 o  141.307   1.5593  199.838   4.4065  198.513   6.2465  201.150   6.2172  140.840   2.2176  141.773   2.1926 -0.9335022 3.118554 
1 1 1   13    6   17 f  154.210   1.6658  238.067   5.1091  238.407   6.8747  237.647   7.6357  154.340   2.2271  154.079   2.4779 0.2613831 3.331645 
1 1 1   13    6   18 o  141.352   1.5827  199.959   4.4739  202.287   6.3813  197.709   6.2742  142.161   2.2444  140.544   2.2321 1.617172 3.165386 
1 1 1   13    6   19 o  187.500   1.6978  350.778   6.2842  359.244   9.7543  344.770   8.2167  189.412   2.5749  185.589   2.2137 3.822678 3.395662 
1 1 1   13    6   20 o   96.770   1.9509   94.025   3.7569   91.176   5.5504   96.435   5.1038   95.405   2.9088   98.134   2.6004 -2.729538 3.901725 
1 1 1   13    6   21 o  125.929   1.6460  158.756   4.1454  160.448   5.8742  157.077   5.8509  126.598   2.3200  125.260   2.3355 1.338196 3.291955 
1 1 1   13    6   22 o  187.454   1.8248  352.356   6.8325  339.657   9.7926  364.402   9.5376  184.150   2.6589  190.758   2.4999 -6.607651 3.649553 
1 1 1   13    6   23 f   45.823   3.4894   21.225   3.1753   22.114   4.3000   20.158   4.7090   46.903   4.5839   44.744   5.2622 2.158978 6.978748 
1 1 1   13    6   24 o   60.788   2.6629   37.176   3.2292   34.504   4.6024   39.766   4.5318   58.622   3.9255   62.953   3.5994 -4.331043 5.325858 
1 1 1   13    6   25 o   29.142   5.0301   9.1072   2.9237   7.2074   4.3761   10.639   3.9293   26.400   7.7721   31.883   6.3875 -5.482578 10.06010 
1 1 1   13    6   26 f   57.573   3.1206   33.130   3.5724   31.418   4.7562   35.347   5.4111   55.890   4.2550   59.256   4.5659 -3.366077 6.241237 
1 1 1   13    6   27 o   95.496   2.3637   91.747   4.5014   88.485   6.5494   94.668   6.1972   93.867   3.4886   97.125   3.1903 -3.257973 4.727436 
1 1 1   13    6   28 o  143.365   1.6882  206.090   4.8359  197.316   6.8750  214.682   6.8036  140.335   2.4495  146.395   2.3237 -6.059616 3.376346 
1 1 1   13    6   29 o   34.370   5.2465   12.539   3.5000   13.124   4.8989   11.929   5.0022   35.242   7.1993   33.499   7.6337 1.743477 10.49303 
1 1 1   13    6   30 o   83.127   2.4785   69.660   4.0285   68.535   6.3812   70.405   5.1945   82.520   3.8665   83.734   3.1018 -1.214043 4.956905 
1 1 1   13    6   31 f   52.992   3.7433   29.315   3.8207   32.557   4.9680   24.622   5.9775   56.798   4.3734   49.186   6.0764 7.611977 7.486657 
1 1 1   13    6   32 o   76.683   2.6388   59.349   4.0382   56.019   5.7852   62.514   5.6393   74.559   3.8796   78.808   3.5779 -4.248398 5.277547 
1 1 1   13    6   33 o   69.214   2.6022   48.199   3.5986   51.157   5.2024   45.484   4.9832   71.251   3.6507   67.176   3.7091 4.074532 5.204324 
1 1 1   13    6   34 o   20.632   5.2921   2.6517   3.1664   6.8439   4.4763  -1.5468   4.4796   25.548   7.9346   15.717   7.0050 9.830056 10.58429 
1 1 1   13    6   35 f   25.883   5.5499   7.1361   3.1513   5.8948   4.4800   8.3518   4.4336   24.028   7.9796   27.738   7.7155 -3.709463 11.09970 
1 1 1   13    6   36 o   37.319   4.4366   15.125   3.1311   10.899   4.5287   18.996   4.3340   31.597   7.3065   43.041   5.0347 -11.44386 8.873189 
1 1 1   13    6   37 f   17.194   5.1118   0.3152   3.0792   2.6292   4.3854  -1.9351   4.3246   19.446   7.6687   14.942   6.7612 4.504540 10.22368 
1 1 1   13    6   38 o   54.570   3.4592   30.784   3.7702   30.341   5.4508   31.190   5.2206   54.143   5.0337   54.998   4.7462 -0.8550529 6.918403 
1 1 1   13    6   39 o   22.037   5.7358   3.4962   3.4937   0.2291   4.5229   8.3291   5.5010   16.919   7.3084   27.155   8.8422 -10.23594 11.47159 
1 1 1   13    6   40 o   52.396   3.9343   28.919   4.0961   29.397   5.5228   28.335   6.1067   53.037   5.2065   51.754   5.8997 1.283073 7.868525 
1 1 1   13    6   41 o   44.453   6.1386   24.811   5.0198   17.996   8.3596   28.654   6.2776   37.363   10.660   51.542   6.0898 -14.17947 12.27710 
1 1 1   13    6   42 o   82.713   4.0631   74.545   6.0339   75.888   7.1798   71.317   11.133   85.371   4.2050   80.056   6.9536 5.315514 8.126167 
1 1 1   13    6   43 o   46.364   4.8177   24.212   4.4661   23.643   6.3218   24.779   6.3102   45.746   6.9096   46.982   6.7155 -1.235741 9.635392 
1 1 1   13    6   44 o   16.507   5.3690  -2.6328   4.1393  -5.9593   5.6887   1.1103   6.0344   14.226   6.8406   18.788   8.2771 -4.561290 10.73803 
1 1 1   13    6   45 o   16.369   5.2987  -2.0623   4.0257   1.1915   5.5419  -5.6973   5.8576   18.204   7.9767   14.533   6.9767 3.670852 10.59731 
1 1 1   13    6   46 o   32.428   6.5218   14.260   4.4308   13.917   6.2004   14.619   6.3339   32.042   9.1935   32.813   9.2529 -0.7705956 13.04361 
1 1 1   13    6   47 o   29.478   6.5345   12.974   4.5023   17.505   6.5004   8.7954   6.2420   34.605   9.2225   24.351   9.2598 10.25390 13.06895 
1 1 1   13    7    0 o  162.786   2.4900  257.724   6.2518  253.418   6.8868  277.894   14.906  159.130   2.1648  166.443   4.4849 0.000000 0.000000 
1 1 1   13    7    1 f  145.255   1.6545  209.014   4.6067  218.315   7.7860  204.005   5.7142  147.707   2.6356  142.803   2.0007 4.903427 3.308993 
1 1 1   13    7    2 o  167.046   1.6444  279.469   5.2344  278.255   8.8605  280.120   6.4875  166.754   2.6568  167.338   1.9384 -0.5841370 3.288768 
1 1 1   13    7    3 o  288.750   1.8419  836.719   10.276  824.912   16.812  843.761   12.985  287.094   2.9279  290.405   2.2356 -3.311798 3.683856 
1 1 1   13    7    4 o  115.057   1.9542  133.293   3.8161  130.943   7.8275  134.026   4.3707  114.364   3.4222  115.749   1.8880 -1.385277 3.908462 
1 1 1   13    7    5 o  210.390   2.3623  418.341   6.7913  477.925   19.089  409.706   7.2667  218.402   4.3701  202.379   1.7953 16.02315 4.724545 
1 1 1   13    7    6 o  183.525   1.8147  338.777   5.7206  333.671   11.538  340.442   6.5874  182.571   3.1598  184.480   1.7854 -1.908798 3.629328 
1 1 1   13    7    7 o  177.901   2.4508  312.841   5.8706  322.418   16.380  311.430   6.2884  179.359   4.5662  176.444   1.7820 2.915573 4.901605 
1 1 1   13    7    8 o  184.908   1.7507  339.768   5.6231  346.923   11.254  337.387   6.4914  186.166   3.0226  183.650   1.7673 2.516251 3.501405 
1 1 1   13    7    9 o   72.459   2.3095   52.060   3.2087   54.324   5.4184   50.837   3.9819   73.650   3.6785   71.269   2.7936 2.380554 4.619021 
1 1 1   13    7   10 o  189.414   1.6911  359.749   6.3062  354.753   9.7899  363.292   8.2445  188.277   2.5999  190.552   2.1633 -2.274811 3.382203 
1 1 1   13    7   11 o   34.890   4.4810   12.962   2.8360   11.088   4.8997   13.905   3.4779   32.538   7.6495   37.242   4.6693 -4.703449 8.961961 
1 1 1   13    7   12 o   61.110   2.7075   38.127   3.0910   35.377   5.3425   39.511   3.7897   59.400   4.4970   62.820   3.0163 -3.420673 5.414938 
1 1 1   13    7   13 o   44.589   3.1516   20.027   2.7979   21.626   3.8933   18.319   4.0236   46.445   4.1913   42.733   4.7079 3.712242 6.303242 
1 1 1   13    7   14 o   71.712   2.1826   51.614   3.1199   56.522   4.4141   46.714   4.4102   75.131   2.9376   68.294   3.2288 6.837753 4.365201 
1 1 1   13    7   15 o   29.246   4.6824   8.9652   2.6796   9.7102   3.7822   8.2144   3.7970   30.490   6.4057   28.001   6.8313 2.489168 9.364763 
1 1 1   13    7   16 o   86.332   2.0094   74.242   3.4589   69.828   4.6731   79.590   5.1439   83.511   2.7979   89.154   2.8849 -5.643150 4.018797 
1 1 1   13    7   17 o   22.704   4.7021   4.3475   2.6918   9.3974   3.8705  -0.3827   3.7460   29.954   6.6366   15.454   6.6630 14.49956 9.404294 
1 1 1   13    7   18 o   26.245   4.9890   7.1529   2.7315   9.1961   3.8757   5.1365   3.8503   29.614   6.6994   22.875   7.3945 6.739326 9.978031 
1 1 1   13    7   19 o   71.060   2.2476   50.619   3.1930   49.530   4.5490   51.676   4.4827   70.304   3.2353   71.816   3.1210 -1.512054 4.495301 
1 1 1   13    7   20 o   50.965   3.0394   25.829   3.0830   28.706   4.6438   23.562   4.1226   53.477   4.3419   48.453   4.2543 5.023693 6.078753 
1 1 1   13    7   21 o   72.258   2.5054   52.294   3.5645   52.669   5.5608   52.033   4.6442   72.461   3.8371   72.055   3.2227 0.4055481 5.010862 
1 1 1   13    7   22 o   23.616   5.3592   5.3128   3.0400   7.9087   4.1744   2.3817   4.4358   27.482   7.4207   19.749   7.7341 7.733019 10.71831 
1 1 1   13    7   23 o   36.140   4.3180   13.433   3.0386   12.743   4.4322   14.045   4.1739   34.950   6.5821   37.329   5.5907 -2.379066 8.635968 
1 1 1   13    7   24 o   99.973   2.1285   99.797   4.1789   98.171   5.3990  102.225   6.6002   98.984   2.7272  100.963   3.2686 -1.979507 4.256927 
1 1 1   13    7   25 o  145.423   1.9397  210.842   5.4455  207.792   6.8336  216.150   9.0134  144.030   2.3723  146.816   3.0696 -2.785614 3.879496 
1 1 1   13    7   26 o   98.500   1.9620   97.246   3.8596   97.680   5.6162   96.858   5.3130   98.702   2.8451   98.298   2.7025 0.4032440 3.924009 
1 1 1   13    7   27 o   36.494   4.5588   13.899   3.2172   11.598   4.6240   16.057   4.4790   33.133   7.1801   39.854   5.6193 -6.721169 9.117606 
1 1 1   13    7   28 f   75.001   2.6765   57.875   3.8802   50.463   6.1068   62.894   5.0249   70.825   4.3111   79.177   3.1732 -8.351906 5.353052 
1 1 1   13    7   29 o   84.236   2.9887   71.493   4.6900   71.537   8.3094   71.472   5.6815   84.138   4.9380   84.335   3.3684 -0.1971283 5.977459 
1 1 1   13    7   30 o   36.950   4.6608   14.184   3.2819   20.513   4.8580   8.8701   4.4512   45.006   5.3971   28.894   7.6003 16.11148 9.321645 
1 1 1   13    7   31 o   64.096   2.6633   41.356   3.4105   41.620   4.9468   41.118   4.7084   64.281   3.8478   63.912   3.6835 0.3694153 5.326689 
1 1 1   13    7   32 o   82.765   2.8784   69.909   4.4749   71.567   5.4973   66.653   7.7044   84.364   3.2581   81.165   4.7461 3.198616 5.756786 
1 1 1   13    7   33 f   45.878   3.7272   21.370   3.3244   28.585   4.9023   15.227   4.5233   53.128   4.6137   38.628   5.8550 14.49979 7.454345 
1 1 1   13    7   34 f   66.232   2.6513   44.189   3.5035   48.751   5.1050   40.127   4.8170   69.466   3.6744   62.997   3.8232 6.468987 5.302675 
1 1 1   13    7   35 o   40.826   3.8451   17.080   3.1361   17.712   4.5685   16.516   4.3128   41.526   5.5007   40.125   5.3742 1.401752 7.690232 
1 1 1   13    7   36 o   31.379   4.9553   10.743   3.0370   9.5869   4.3189   11.873   4.2714   29.585   7.3279   33.173   6.6726 -3.588356 9.910669 
1 1 1   13    7   37 o   20.317   5.4366   3.4728   3.0304   3.5118   4.2446   3.4322   4.3278   20.322   7.6627   20.313   7.7144 0.8893967E-02 10.87326 
1 1 1   13    7   38 o   24.180   5.9371   5.1084   3.7121   1.5912   4.9102   9.7998   5.6709   18.950   7.8712   29.409   8.8905 -10.45934 11.87423 
1 1 1   13    7   39 o   19.258   5.5118   2.2124   3.3532   0.6892   4.8010   3.6630   4.6855   17.784   7.6016   20.732   7.9835 -2.947927 11.02360 
1 1 1   13    7   40 o   36.430   6.1736   14.188   4.1898   11.695   5.0116   19.974   7.6357   31.924   7.8855   40.937   9.5012 -9.013235 12.34724 
1 1 1   13    7   41 o   15.946   5.1527  -4.8806   3.9391   1.8158   5.7285 -10.8871   5.4254   19.694   8.3568   12.199   6.0305 7.494315 10.30547 
1 1 1   13    7   42 o   18.437   5.6521   0.1825   3.9590  -2.6030   5.4654   3.2579   5.7426   15.995   7.3652   20.878   8.5755 -4.883654 11.30422 
1 1 1   13    7   43 o   25.713   6.7173   8.0302   5.0105   11.400   6.1051   1.0767   8.7695   29.766   9.2708   21.660   9.7231 8.105850 13.43452 
1 1 1   13    7   44 o   30.655   5.9414   11.840   4.2694   4.7048   5.9689   19.314   6.1093   21.681   8.7970   39.630   7.9882 -17.94872 11.88274 
1 1 1   13    7   45 o   35.189   6.0499   16.208   4.3936   10.664   6.2050   21.783   6.2221   28.057   9.3910   42.321   7.6298 -14.26390 12.09983 
1 1 1   13    7   46 o   18.155   5.6047  -1.3603   4.3052  -8.6220   6.0658   6.0112   6.1115   13.587   6.6497   22.724   9.0240 -9.137156 11.20942 
1 1 1   13    8    0 o  208.950   2.6245  440.551   9.5286  443.924   11.048  430.755   18.827  210.610   2.6238  207.291   4.5461 0.000000 0.000000 
1 1 1   13    8    1 o  249.908   1.7260  620.567   8.2619  639.889   13.946  610.120   10.255  252.864   2.7576  246.953   2.0764 5.911423 3.451930 
1 1 1   13    8    2 o  267.662   1.7799  710.011   9.1041  739.931   15.486  694.208   11.254  271.905   2.8477  263.418   2.1362 8.487854 3.559857 
1 1 1   13    8    3 o  251.360   1.7420  632.607   8.4270  630.758   13.957  633.667   10.571  251.050   2.7798  251.671   2.1002 -0.6208038 3.483991 
1 1 1   13    8    4 o  135.004   1.8163  179.929   4.2684  187.379   8.5563  177.461   4.9251  136.817   3.1269  133.191   1.8489 3.625946 3.632618 
1 1 1   13    8    5 o  233.226   1.9137  549.505   8.1595  531.629   14.839  557.253   9.7690  230.444   3.2196  236.008   2.0696 -5.564362 3.827442 
1 1 1   13    8    6 o   88.427   2.2760   77.027   3.3791   80.596   7.1492   76.000   3.8344   89.698   3.9851   87.155   2.1998 2.543236 4.551957 
1 1 1   13    8    7 o  323.585   2.1847   0.0000   0.0000  ?   ?   1047.62   14.139  ?   ?   323.585   2.1847      ?      ? 
1 1 1   13    8    8 o  137.008   1.8379  181.256   4.2654  200.345   9.0263  175.767   4.8399  141.464   3.1903  132.553   1.8257 8.910751 3.675767 
1 1 1   13    8    9 o  108.821   1.9695  116.013   3.7284  123.622   7.5216  113.535   4.2929  111.113   3.3847  106.529   2.0149 4.584900 3.939005 
1 1 1   13    8   10 o  330.323   1.9926  1096.90   12.759  1072.59   20.660  1111.89   16.222  327.312   3.1560  333.334   2.4334 -6.021515 3.985188 
1 1 1   13    8   11 o   80.294   2.4180   64.528   3.8818   66.459   5.5701   62.703   5.4128   81.462   3.4188   79.127   3.4203 2.335617 4.836023 
1 1 1   13    8   12 o  318.686   2.0441  1018.59   12.924  1002.19   19.470  1031.51   17.279  316.364   3.0772  321.008   2.6914 -4.644318 4.088101 
1 1 1   13    8   13 f   52.507   2.8947   27.000   2.9313   30.005   4.9452   25.372   3.6397   54.693   4.5208   50.321   3.6165 4.371899 5.789371 
1 1 1   13    8   14 o  128.415   1.5855  165.122   4.0685  167.480   5.6627  162.606   5.8494  129.366   2.1886  127.465   2.2945 1.900909 3.170948 
1 1 1   13    8   15 o  125.273   1.5693  157.002   3.9303  158.865   5.6511  155.257   5.4699  125.991   2.2426  124.555   2.1958 1.436592 3.138627 
1 1 1   13    8   16 o  134.926   1.6898  181.438   4.5240  176.274   5.9944  188.271   6.8957  132.712   2.2584  137.140   2.5141 -4.427994 3.379539 
1 1 1   13    8   17 o  225.433   1.6047  508.685   7.2350  507.458   10.242  509.907   10.222  225.161   2.2744  225.705   2.2644 -0.5437164 3.209411 
1 1 1   13    8   18 o  153.698   1.5797  236.210   4.8531  246.483   6.9916  226.658   6.7418  156.920   2.2278  150.477   2.2401 6.443695 3.159308 
1 1 1   13    8   19 o  112.393   2.0807  128.052   4.4329  121.703   7.4935  131.471   5.4982  110.191   3.4002  114.594   2.3990 -4.403366 4.161339 
1 1 1   13    8   20 o  114.722   1.7208  131.763   3.9479  132.229   5.6283  131.311   5.5390  114.921   2.4488  114.523   2.4183 0.3976898 3.441593 
1 1 1   13    8   21 o  230.780   1.6422  533.175   7.5793  526.030   10.663  540.473   10.776  229.217   2.3259  232.343   2.3189 -3.126343 3.284376 
1 1 1   13    8   22 o  192.302   2.0133  369.325   7.2222  367.204   8.7448  373.875   12.809  191.504   2.2832  193.100   3.3167 -1.595840 4.026555 
1 1 1   13    8   23 o  147.211   1.7594  217.203   5.1195  216.083   7.8529  218.031   6.7514  146.862   2.6736  147.559   2.2877 -0.6968689 3.518749 
1 1 1   13    8   24 o  157.598   1.7244  248.629   5.4026  247.434   7.2467  250.124   8.1064  157.186   2.3051  158.011   2.5651 -0.8247528 3.448709 
1 1 1   13    8   25 o   75.477   2.3082   57.361   3.4716   53.059   4.9891   61.400   4.8337   72.710   3.4308   78.243   3.0889 -5.532997 4.616469 
1 1 1   13    8   26 o   87.490   2.1154   76.574   3.6959   80.492   5.4138   73.154   5.0578   89.578   3.0218   85.403   2.9612 4.175629 4.230832 
1 1 1   13    8   27 o   80.749   2.5464   65.003   4.0929   70.406   6.1661   60.747   5.4722   83.719   3.6826   77.780   3.5178 5.939110 5.092797 
1 1 1   13    8   28 o   74.297   2.3965   55.539   3.5532   52.544   5.0971   58.371   4.9560   72.332   3.5233   76.262   3.2493 -3.929520 4.792902 
1 1 1   13    8   29 o   94.673   2.1421   89.933   4.0320   89.461   5.4096   90.523   6.0479   94.414   2.8648   94.933   3.1854 -0.5182037 4.284141 
1 1 1   13    8   30 o   51.640   3.6139   26.819   3.6483   27.749   5.8522   26.228   4.6661   52.308   5.5939   50.972   4.5771 1.336082 7.227830 
1 1 1   13    8   31 o   59.918   3.0634   36.398   3.6303   35.071   5.5049   37.418   4.8292   58.903   4.6729   60.934   3.9626 -2.031189 6.126875 
1 1 1   13    8   32 o   46.295   3.5971   21.748   3.3243   21.383   4.8273   22.078   4.5846   45.903   5.2582   46.687   4.9100 -0.7835007 7.194172 
1 1 1   13    8   33 o   17.657   5.1647  -0.9327   3.4681   3.9962   4.4893  -8.2289   5.4619   21.600   7.9284   13.714   6.6209 7.885855 10.32937 
1 1 1   13    8   34 o   26.637   5.5461   7.5267   3.1783   9.0760   4.6017   6.1134   4.3950   28.921   7.7832   24.354   7.9031 4.566864 11.09220 
1 1 1   13    8   35 o   22.153   5.4663   4.4641   3.0678   6.7182   4.4354   2.3967   4.2477   25.196   7.9130   19.109   7.5438 6.086535 10.93269 
1 1 1   13    8   36 o   31.383   5.0084   10.785   3.0671   10.133   4.4844   11.358   4.2043   30.375   7.4324   32.391   6.7154 -2.016417 10.01685 
1 1 1   13    8   37 o   48.549   3.6376   24.616   3.4903   26.376   4.7096   22.470   5.1986   50.642   4.6499   46.455   5.5952 4.187035 7.275165 
1 1 1   13    8   38 o   25.393   5.3401   6.5872   3.3673   1.0569   4.8498   11.735   4.6790   18.321   7.7275   32.465   7.3725 -14.14436 10.68024 
1 1 1   13    8   39 o   45.283   4.7492   22.696   3.9401   20.483   6.5578   23.946   4.9289   42.630   7.9868   47.936   5.1411 -5.305962 9.498361 
1 1 1   13    8   40 o   21.036   5.9146   3.5186   3.7197   3.7488   5.0770   3.2517   5.4655   21.093   8.2714   20.979   8.4567 0.1140423 11.82925 
1 1 1   13    8   41 o   19.945   6.2856   0.0600   4.6795   1.2361   8.5833  -0.4374   5.5820   22.208   9.8165   17.682   7.8531 4.526754 12.57119 
1 1 1   13    8   42 o   20.767   5.9962   3.2603   3.9460   2.1838   5.4152   4.4791   5.7619   19.499   8.1920   22.034   8.7583 -2.535530 11.99237 
1 1 1   13    8   43 o   22.987   6.2563   5.8156   4.0680   5.8965   5.7778   5.7361   5.7285   23.083   8.8706   22.891   8.8248 0.1929359 12.51255 
1 1 1   13    8   44 o   17.516   5.9069  -5.6036   5.7892  -3.8605   7.6238  -7.9776   8.8974   17.640   8.3006   17.392   8.4063 0.2486820 11.81380 
1 1 1   13    8   45 o   15.265   5.1022  -4.0904   4.1071  -2.3714   5.9218  -5.6837   5.7011   16.255   7.5540   14.276   6.8605 1.978886 10.20434 
1 1 1   13    8   46 o   20.034   6.1048   1.9392   4.8533   6.4494   6.1748  -5.3497   7.8498   23.064   9.0984   17.004   8.1419 6.059801 12.20953 
1 1 1   13    9    0 o  218.505   2.6397  477.827   11.532  477.827   11.532  477.827   11.532  218.505   2.6397  218.505   2.6397 0.000000 0.000000 
1 1 1   13    9    1 o  232.880   1.5360  542.872   7.0893  540.581   10.764  544.626   9.4210  232.439   2.3155  233.322   2.0189 -0.8836517 3.072033 
1 1 1   13    9    2 o  344.921   2.0307  1196.63   13.613  1165.36   21.873  1216.39   17.391  341.189   3.2055  348.654   2.4940 -7.465302 4.061394 
1 1 1   13    9    3 o  176.918   1.7782  315.929   5.4453  307.783   10.828  318.687   6.2997  175.348   3.0877  178.488   1.7647 -3.139877 3.556442 
1 1 1   13    9    4 f  252.020   1.9413  632.142   8.8435  643.862   16.610  627.505   10.447  253.598   3.2748  250.442   2.0858 3.156067 3.882666 
1 1 1   13    9    5 o   56.228   2.9012   28.175   2.9516   40.253   5.8900   24.125   3.4108   63.371   4.6473   49.085   3.4744 14.28624 5.802475 
1 1 1   13    9    6 o  368.199   2.3614  1363.73   15.193  1344.26   29.867  1370.53   17.647  366.308   4.0768  370.091   2.3841 -3.782898 4.722744 
1 1 1   13    9    7 o  156.046   2.0104   0.0000   0.0000  ?   ?   243.612   6.2742  ?   ?   156.046   2.0104      ?      ? 
1 1 1   13    9    8 o  115.665   2.8362  134.505   4.5999  133.354   12.111  134.699   4.9725  115.299   5.2522  116.030   2.1428 -0.7304611 5.672481 
1 1 1   13    9    9 o  170.455   1.7917  289.895   5.5908  292.935   10.256  288.609   6.6689  171.063   2.9977  169.846   1.9632 1.216766 3.583341 
1 1 1   13    9   10 o   58.327   2.7754   32.729   3.0831   38.483   5.4072   29.957   3.7529   61.960   4.3634   54.693   3.4309 7.267471 5.550751 
1 1 1   13    9   11 o  212.038   1.8366  450.042   7.7878  447.680   11.063  452.363   10.965  211.485   2.6155  212.591   2.5790 -1.106033 3.673111 
1 1 1   13    9   12 o  101.244   1.9749  102.062   3.9482  106.053   6.1401   99.249   5.1554  102.914   2.9831   99.574   2.5887 3.340202 3.949716 
1 1 1   13    9   13 o  139.072   1.7664  193.950   4.8591  191.155   7.4163  196.052   6.4319  138.182   2.6835  139.962   2.2977 -1.779648 3.532832 
1 1 1   13    9   14 o  121.686   1.6428  148.200   3.9932  148.186   5.5136  148.215   5.7912  121.683   2.2656  121.689   2.3795 -0.6851196E-02 3.285537 
1 1 1   13    9   15 o   81.662   2.5685   65.995   3.7965   64.900   4.4797   68.787   7.1523   80.510   2.7821   82.813   4.3183 -2.303307 5.136915 
1 1 1   13    9   16 o  127.565   1.8188  162.912   4.5316  162.893   5.8136  162.941   7.2342  127.572   2.2786  127.558   2.8357 0.1321411E-01 3.637687 
1 1 1   13    9   17 o  101.577   2.1912  103.418   4.4492  106.970   6.2776   99.834   6.3068  103.334   3.0375   99.820   3.1591 3.513580 4.382495 
1 1 1   13    9   18 f  201.970   1.5788  408.336   6.3765  408.720   8.9408  407.938   9.0966  202.068   2.2123  201.872   2.2531 0.1970062 3.157632 
1 1 1   13    9   19 o  150.129   1.6552  225.017   4.9458  231.693   7.4117  219.659   6.6405  152.124   2.4361  148.134   2.2414 3.989731 3.310321 
1 1 1   13    9   20 o  117.142   1.6882  137.287   3.9537  133.249   5.5061  141.586   5.6809  115.365   2.3864  118.920   2.3886 -3.554543 3.376382 
1 1 1   13    9   21 o   15.678   4.7384  -1.0133   2.7518   1.8705   4.0507  -3.4848   3.7500   18.521   7.3492   12.836   5.9831 5.684145 9.476712 
1 1 1   13    9   22 f   21.743   4.9633   3.0847   3.2215   8.8517   4.1822  -5.3295   5.0517   28.994   7.2290   14.491   6.8027 14.50340 9.926501 
1 1 1   13    9   23 o   68.119   2.5665   45.452   3.4384   35.488   4.5203   59.133   5.2967   59.459   3.8012   76.778   3.4494 -17.31856 5.132948 
1 1 1   13    9   24 o   69.083   2.4528   47.749   3.3732   49.281   5.0514   46.516   4.5315   70.070   3.6046   68.095   3.3274 1.974991 4.905530 
1 1 1   13    9   25 o   47.642   3.1122   22.835   2.9652   22.442   4.1719   23.236   4.2152   47.227   4.4169   48.057   4.3857 -0.8302879 6.224413 
1 1 1   13    9   26 o   85.818   2.2924   74.335   3.8464   71.863   6.0660   75.997   4.9743   84.583   3.5858   87.053   2.8571 -2.469536 4.584877 
1 1 1   13    9   27 o  152.951   1.6704  234.457   5.1026  232.386   7.3985  236.336   7.0467  152.298   2.4290  153.603   2.2938 -1.304520 3.340867 
1 1 1   13    9   28 o   87.520   2.0978   76.667   3.6668   80.508   5.3640   73.297   5.0239   89.570   2.9943   85.470   2.9390 4.099915 4.195640 
1 1 1   13    9   29 f   68.942   3.0743   48.001   4.2016   56.441   6.0401   40.087   5.8486   74.864   4.0340   63.021   4.6402 11.84253 6.148554 
1 1 1   13    9   30 o   43.038   3.7974   18.615   3.2434   22.195   4.8134   15.638   4.3895   46.820   5.1403   39.256   5.5908 7.564186 7.594727 
1 1 1   13    9   31 o   59.310   3.5475   33.221   3.9229   42.375   7.2808   29.476   4.6567   64.581   5.6369   54.039   4.3086 10.54177 7.095025 
1 1 1   13    9   32 o  129.189   1.7946  167.396   4.6331  169.824   6.7083  165.182   6.4065  130.076   2.5786  128.301   2.4967 1.775330 3.589237 
1 1 1   13    9   33 o   51.145   3.2046   26.497   3.2677   26.801   4.8284   26.240   4.4385   51.390   4.6978   50.901   4.3599 0.4895706 6.409244 
1 1 1   13    9   34 o  119.180   2.0976  143.287   4.8999  144.021   6.3386  142.195   7.7242  119.651   2.6488  118.710   3.2534 0.9408188 4.195294 
1 1 1   13    9   35 o   43.752   3.7604   19.834   3.2575   17.284   4.7137   22.166   4.5068   40.937   5.7573   46.568   4.8390 -5.630737 7.520832 
1 1 1   13    9   36 o   19.377   5.5700   1.0791   3.4214  -1.2176   4.3850   4.6534   5.4703   15.655   6.9556   23.098   8.7016 -7.443407 11.13999 
1 1 1   13    9   37 o   49.988   3.3649   26.090   3.3101   21.230   4.7380   30.724   4.6264   45.222   5.2386   54.755   4.2247 -9.532341 6.729796 
1 1 1   13    9   38 o   48.829   4.2335   25.078   4.0091   25.319   6.5117   24.931   5.0878   48.710   6.6842   48.948   5.1972 -0.2375717 8.466925 
1 1 1   13    9   39 o   18.454   5.4665   1.3377   3.4088   0.4791   4.9988   2.0840   4.6605   17.929   7.7131   18.978   7.7485 -1.049156 10.93303 
1 1 1   13    9   40 o   22.706   5.7418   3.3722   3.9003   10.391   5.6606  -2.9721   5.3816   29.592   8.8697   15.820   7.2939 13.77118 11.48364 
1 1 1   13    9   41 o   68.457   3.4164   49.407   4.6738   47.629   6.6464   51.147   6.5736   67.153   4.9487   69.762   4.7114 -2.609207 6.832831 
1 1 1   13    9   42 o   17.874   5.6555  -2.3039   4.5970 -11.8414   7.6339   3.1222   5.7580   15.093   7.4073   20.655   8.5481 -5.562004 11.31098 
1 1 1   13    9   43 o   27.671   6.4539   9.8621   4.1427   10.208   5.9647   9.5395   5.7580   28.062   9.2074   27.280   9.0464 0.7814274 12.90790 
1 1 1   13    9   44 o   23.395   6.2278   6.1963   4.2101   9.5836   5.8058   2.4398   6.1141   27.000   9.0839   19.790   8.5220 7.210155 12.45563 
1 1 1   13    9   45 o   26.179   10.330   9.3259   7.9609   9.3259   7.9609  ?   ?    26.179   10.330  ?   ?       ?      ? 
1 1 1   13    9   46 o   18.423   5.9811  -0.1825   4.9294   1.4222   5.9798  -3.5852   8.7075   18.478   8.1772   18.369   8.7309 0.1084290 11.96223 
1 1 1   13   10    0 o   32.138   7.7499   11.225   4.0806   8.5596   4.7012   19.370   8.2173   24.852   9.8530   39.425   11.965 0.000000 0.000000 
1 1 1   13   10    1 o  144.106   1.5876  207.733   4.5751  210.609   6.5342  204.968   6.4081  145.084   2.2519  143.128   2.2386 1.955582 3.175241 
1 1 1   13   10    2 o   41.521   4.0149   18.697   2.8539   14.987   5.1770   20.317   3.4206   38.003   7.0753   45.039   3.7973 -7.036148 8.029884 
1 1 1   13   10    3 o  353.240   2.2790  1256.12   14.106  1234.82   27.596  1263.65   16.412  351.104   3.9299  355.375   2.3091 -4.271240 4.558059 
1 1 1   13   10    4 o  111.311   1.9014  128.083   3.7453  115.140   7.0450  133.183   4.4220  107.240   3.2847  115.382   1.9162 -8.141663 3.802770 
1 1 1   13   10    5 o  252.992   2.1163   0.0000   0.0000  ?   ?   640.367   10.708  ?   ?   252.992   2.1163      ?      ? 
1 1 1   13   10    6 o  225.504   1.9685  505.119   8.3455  520.166   14.644  497.881   10.156  227.940   3.2122  223.068   2.2765 4.872116 3.937070 
1 1 1   13   10    7 o  224.273   1.8774  500.122   7.6563  511.227   14.249  495.615   9.0781  225.975   3.1528  222.571   2.0394 3.403793 3.754868 
1 1 1   13   10    8 f   92.662   3.1175   88.786   3.6789   82.563   10.666   89.626   3.9194   90.678   5.8813   94.647   2.0705 -3.969223 6.235085 
1 1 1   13   10    9 f  125.567   1.8133  155.057   3.9695  163.409   7.9609  152.294   4.5794  127.753   3.1157  123.380   1.8558 4.372650 3.626532 
1 1 1   13   10   10 f  263.890   2.4641  698.965   9.4965  695.450   23.820  699.630   10.355  263.344   4.5227  264.435   1.9579 -1.091522 4.928288 
1 1 1   13   10   11 o   50.394   3.1528   25.829   2.9874   24.392   5.1239   26.569   3.6770   49.290   5.1977   51.497   3.5701 -2.206596 6.305671 
1 1 1   13   10   12 o  168.096   1.6253  283.904   5.1830  279.252   8.8283  286.351   6.4025  167.019   2.6429  169.173   1.8923 -2.153839 3.250502 
1 1 1   13   10   13 f   34.763   4.4235   12.453   2.8184   12.203   4.9009   12.577   3.4450   34.129   7.3886   35.398   4.8661 -1.268932 8.847021 
1 1 1   13   10   14 o   43.851   3.4529   18.644   2.9263   21.827   4.9509   16.935   3.6279   46.614   5.3105   41.088   4.4148 5.526878 6.905897 
1 1 1   13   10   15 o  171.068   1.4915  292.966   5.1013  287.071   7.2602  298.714   7.1693  169.366   2.1434  172.770   2.0748 -3.404633 2.983088 
1 1 1   13   10   16 o   65.814   2.3241   43.429   3.0567   41.533   4.3299   45.313   4.3158   64.378   3.3629   67.250   3.2088 -2.872643 4.648159 
1 1 1   13   10   17 o   67.324   2.2933   45.427   3.0874   44.678   4.3758   46.170   4.3567   66.770   3.2767   67.879   3.2092 -1.108376 4.586511 
1 1 1   13   10   18 o   72.437   2.5904   51.867   3.6980   48.538   4.7753   56.854   5.8449   69.586   3.4312   75.288   3.8817 -5.701126 5.180782 
1 1 1   13   10   19 o   75.576   2.5486   57.296   3.7930   57.436   4.9526   57.098   5.8986   75.705   3.2710   75.447   3.9092 0.2579803 5.097163 
1 1 1   13   10   20 o   42.907   3.9030   18.925   3.2284   20.219   4.1401   16.917   5.1569   44.861   4.6143   40.953   6.2961 3.908127 7.805970 
1 1 1   13   10   21 o  173.867   1.6740  301.306   5.7667  292.931   7.6038  312.644   8.8473  171.050   2.2227  176.684   2.5037 -5.633545 3.347980 
1 1 1   13   10   22 o   83.181   2.1482   69.158   3.5632   66.968   4.8260   71.783   5.2831   81.742   2.9520   84.619   3.1217 -2.876968 4.296405 
1 1 1   13   10   23 o   36.058   4.0460   13.114   2.9163   13.213   4.2004   13.021   4.0520   36.186   5.8040   35.931   5.6387 0.2549210 8.092034 
1 1 1   13   10   24 o   39.872   3.8739   16.283   3.0392   14.219   4.5322   17.970   4.0969   37.503   6.0425   42.241   4.8494 -4.738926 7.747839 
1 1 1   13   10   25 o  111.861   1.9583  126.535   4.2986  119.424   6.6587  131.615   5.6286  109.112   3.0513  114.609   2.4556 -5.496651 3.916673 
1 1 1   13   10   26 o   40.381   4.1260   17.379   3.0971   12.100   4.5075   22.100   4.2626   33.918   6.8844   46.844   4.5498 -12.92591 8.252026 
1 1 1   13   10   27 o   69.200   2.3859   48.011   3.2978   44.675   4.5892   51.574   4.7422   66.712   3.4395   71.688   3.3075 -4.976318 4.771801 
1 1 1   13   10   28 o   38.846   4.4228   15.316   3.4304   14.878   4.6913   15.819   5.0288   38.264   6.1302   39.429   6.3770 -1.165657 8.845678 
1 1 1   13   10   29 o  119.720   1.9780  142.305   4.6280  150.768   7.4708  137.035   5.8955  122.540   3.0483  116.900   2.5216 5.639450 3.956090 
1 1 1   13   10   30 o   66.396   2.6556   44.148   3.5159   49.048   5.1787   39.958   4.7887   69.801   3.7096   62.991   3.8010 6.809597 5.311246 
1 1 1   13   10   31 o   48.824   3.7425   24.527   3.6003   20.810   5.2633   27.797   4.9357   45.224   5.8192   52.423   4.7076 -7.199554 7.484917 
1 1 1   13   10   32 o   72.937   2.8235   54.833   3.9241   49.693   6.4641   57.833   4.9381   70.060   4.6133   75.814   3.2567 -5.754036 5.646989 
1 1 1   13   10   33 o   24.742   5.4281   6.2859   3.1165   3.4633   4.5405   8.8004   4.2855   20.918   7.9141   28.567   7.4313 -7.649572 10.85620 
1 1 1   13   10   34 o   27.775   5.4796   8.3971   3.1723   7.4521   4.5871   9.2633   4.3920   26.379   8.0003   29.172   7.4900 -2.792894 10.95921 
1 1 1   13   10   35 f   23.626   5.6864   5.2935   3.7736   9.1533   4.5382  -3.3551   6.7932   28.890   7.7087   18.361   8.3617 10.52980 11.37287 
1 1 1   13   10   36 o   55.906   2.9484   32.003   3.2779   28.289   4.6533   35.662   4.6181   52.605   4.4228   59.207   3.9000 -6.601715 5.896719 
1 1 1   13   10   37 o   23.661   5.7489   5.8575   3.5627   0.3896   6.3436   8.3767   4.3059   19.918   8.6301   27.404   7.5973 -7.486330 11.49771 
1 1 1   13   10   38 o   76.230   2.8328   60.477   4.2441   53.507   6.3786   66.015   5.6853   72.018   4.4285   80.443   3.5337 -8.425194 5.665557 
1 1 1   13   10   39 f   35.588   5.3930   14.287   3.7114   14.416   5.0358   14.132   5.4913   35.946   7.2588   35.229   7.9778 0.7169380 10.78592 
1 1 1   13   10   40 o   22.417   5.8617   3.9694   3.8106   8.9620   5.5648  -0.4389   5.2290   27.560   8.8878   17.273   7.6450 10.28735 11.72343 
1 1 1   13   10   41 o   47.297   4.5418   24.532   4.2387   19.928   5.8903   29.476   6.1042   42.329   6.9577   52.265   5.8397 -9.935883 9.083584 
1 1 1   13   10   42 o   22.366   6.1011   4.5902   4.0405   1.4018   5.5956   8.0640   5.8406   18.894   8.1447   25.838   9.0861 -6.943783 12.20220 
1 1 1   13   10   43 o   35.321   6.9331   16.926   4.9239   16.674   8.7128   17.044   5.9683   33.631   11.128   37.011   8.2727 -3.380177 13.86619 
1 1 1   13   10   44 f   25.540   6.7280   5.8386   4.7471   0.6896   5.8301   15.967   8.1770   18.167   8.0524   32.913   10.781 -14.74646 13.45591 
1 1 1   13   10   45 o   23.359   6.4835   6.3170   4.8557   9.7137   5.9746  -0.2917   8.3337   26.859   9.2141   19.859   9.1237 6.999973 12.96693 
1 1 1   13   10   46 o   23.687   9.9076   7.5269   7.8640   7.5269   7.8640  ?   ?    23.687   9.9076  ?   ?       ?      ? 
1 1 1   13   11    0 o   15.273   6.7900   1.5983   4.0597   3.0869   4.6197  -3.4493   8.5070   15.684   9.1203   14.863   10.062 0.000000 0.000000 
1 1 1   13   11    1 o  115.715   1.6753  134.017   3.8742  127.577   5.4605  140.544   5.4975  112.914   2.4180  118.516   2.3193 -5.602242 3.350506 
1 1 1   13   11    2 o  145.645   1.5208  214.064   4.1961  206.451   7.1318  218.094   5.1894  143.635   2.4826  147.655   1.7573 -4.020111 3.041607 
1 1 1   13   11    3 o  110.702   1.9585  122.225   3.6782  123.466   7.6021  121.846   4.2029  111.043   3.4230  110.362   1.9042 0.6812973 3.917023 
1 1 1   13   11    4 o  165.556   1.8535  272.941   5.8259  278.600   9.9998  270.034   7.1681  166.829   2.9970  164.283   2.1816 2.545822 3.706973 
1 1 1   13   11    5 o   36.903   4.6452   14.972   3.0357   11.413   5.3239   16.687   3.6954   33.005   8.1120   40.802   4.5284 -7.797478 9.290406 
1 1 1   13   11    6 o  150.066   1.7698  226.301   4.5785  223.516   9.1915  227.220   5.2803  149.422   3.0757  150.711   1.7518 -1.289261 3.539584 
1 1 1   13   11    7 o  158.454   1.7220  250.367   4.7684  253.090   9.4333  249.432   5.5264  159.003   2.9664  157.905   1.7499 1.097961 3.444081 
1 1 1   13   11    8 o  123.180   2.4949  144.179   4.3633  163.294   11.689  141.084   4.7032  127.613   4.5799  118.748   1.9803 8.864143 4.989719 
1 1 1   13   11    9 o   83.029   2.1912   66.045   3.1623   75.104   6.4815   63.215   3.6227   86.578   3.7432   79.479   2.2790 7.098892 4.382366 
1 1 1   13   11   10 o  189.787   1.7803  354.681   5.8170  372.050   11.875  349.197   6.6724  192.751   3.0804  186.824   1.7857 5.926529 3.560539 
1 1 1   13   11   11 o  107.422   2.0636  115.724   4.1820  115.005   7.2236  116.086   5.1290  107.147   3.3709  107.696   2.3812 -0.5490570 4.127124 
1 1 1   13   11   12 o  126.406   1.9765  160.032   4.6602  159.840   8.2401  160.122   5.6507  126.323   3.2615  126.490   2.2336 -0.1671219 3.953064 
1 1 1   13   11   13 o  278.517   2.0189  775.680   11.225  792.969   16.462  760.657   15.345  281.405   2.9250  275.630   2.7836 5.775269 4.037840 
1 1 1   13   11   14 o   69.211   2.5292   47.639   3.4680   50.563   5.3436   45.511   4.5584   71.024   3.7619   67.398   3.3817 3.626205 5.058434 
1 1 1   13   11   15 o  210.255   1.7180  440.111   7.1089  455.906   11.180  429.389   9.2110  213.386   2.6196  207.124   2.2235 6.262268 3.436017 
1 1 1   13   11   16 o   66.002   2.1440   44.080   2.7891   40.682   4.2258   46.703   3.7126   63.713   3.3163   68.290   2.7183 -4.576954 4.287953 
1 1 1   13   11   17 o  138.375   1.5635  191.682   4.3265  192.945   6.0838  190.389   6.1540  138.837   2.1910  137.912   2.2311 0.9250488 3.127039 
1 1 1   13   11   18 o   57.108   2.7312   32.731   3.1128   35.500   4.4318   30.035   4.3730   59.499   3.7243   54.717   3.9961 4.782612 5.462485 
1 1 1   13   11   19 f  122.629   1.7050  149.256   4.1128  143.713   5.3096  157.572   6.5031  119.818   2.2157  125.439   2.5921 -5.620522 3.410037 
1 1 1   13   11   20 o  180.574   1.8059  326.574   6.5174  326.271   9.3929  326.856   9.0507  180.488   2.6021  180.660   2.5049 -0.1720276 3.611839 
1 1 1   13   11   21 o  156.105   1.7784  244.290   5.4683  245.320   7.1475  242.837   8.4919  156.524   2.2832  155.687   2.7272 0.8377075 3.556802 
1 1 1   13   11   22 o  161.764   2.0218  264.855   6.0408  269.212   7.2949  255.348   10.776  163.971   2.2245  159.558   3.3767 4.412613 4.043570 
1 1 1   13   11   23 o  119.152   1.8459  140.688   4.3063  149.686   6.9195  135.000   5.5015  122.207   2.8311  116.097   2.3693 6.110550 3.691711 
1 1 1   13   11   24 o   86.873   2.1888   75.544   3.7515   76.628   5.8216   74.774   4.9060   87.384   3.3311   86.362   2.8404 1.022377 4.377639 
1 1 1   13   11   25 o   72.526   2.2970   52.619   3.3251   55.472   4.8971   50.179   4.5292   74.340   3.2937   70.712   3.2026 3.627975 4.594035 
1 1 1   13   11   26 o   81.179   2.1546   65.774   3.4892   70.957   5.1631   61.417   4.7337   84.107   3.0694   78.252   3.0247 5.854782 4.309233 
1 1 1   13   11   27 o  145.424   1.6694  212.201   4.8483  204.582   6.9654  219.363   6.7526  142.879   2.4375  147.970   2.2817 -5.090927 3.338829 
1 1 1   13   11   28 o  101.901   2.0585  104.023   4.1908   98.042   5.7921  110.593   6.0710   98.831   2.9303  104.971   2.8918 -6.140488 4.116902 
1 1 1   13   11   29 o  137.406   1.8796  189.094   5.0473  190.910   8.0612  187.923   6.4731  137.902   2.9228  136.911   2.3640 0.9914398 3.759134 
1 1 1   13   11   30 o   25.069   5.5748   6.4503   3.1973   4.3545   4.8265   8.0893   4.2681   22.537   8.2258   27.600   7.5265 -5.063053 11.14951 
1 1 1   13   11   31 o  138.714   1.9065  193.072   5.2860  195.676   7.6300  190.670   7.3302  139.605   2.7327  137.823   2.6593 1.782867 3.813050 
1 1 1   13   11   32 o   43.982   3.8493   20.033   3.3209   17.471   4.9993   22.056   4.4428   41.329   6.0482   46.635   4.7633 -5.305912 7.698659 
1 1 1   13   11   33 o  151.806   2.1151  232.000   6.4109  230.584   8.8019  233.600   9.3561  151.342   2.9079  152.270   3.0722 -0.9275818 4.230203 
1 1 1   13   11   34 o   17.564   5.2133   0.4383   3.1310  -1.1413   4.2399   2.3328   4.6432   15.511   6.8723   19.617   7.8413 -4.105995 10.42666 
1 1 1   13   11   35 o   99.720   2.0024  100.125   3.9839  102.385   5.8691   98.194   5.4251  100.737   2.9130   98.702   2.7482 2.035240 4.004835 
1 1 1   13   11   36 f   34.526   4.7183   11.933   3.1376   19.148   5.1149   7.5804   3.9729   42.810   5.9739   26.241   7.3050 16.56894 9.436674 
1 1 1   13   11   37 o   35.656   4.7524   13.613   3.2109   15.259   5.1217   12.546   4.1214   37.272   7.1252   34.039   6.2905 3.232857 9.504708 
1 1 1   13   11   38 o   55.348   3.3256   31.636   3.6709   35.133   5.3407   28.504   5.0542   58.287   4.5813   52.408   4.8219 5.879040 6.651297 
1 1 1   13   11   39 o   17.572   5.4181  -0.1932   3.6030  -1.5860   4.9264   1.4084   5.2830   16.074   7.2480   19.071   8.0555 -2.996998 10.83624 
1 1 1   13   11   40 o   19.206   5.6472   1.0753   3.8282  -2.8842   5.4035   5.0651   5.4242   15.810   7.2967   22.602   8.6211 -6.792389 11.29444 
1 1 1   13   11   41 o   25.967   6.3666   7.9373   4.0877   6.2950   6.0163   9.3456   5.5711   24.162   9.1193   27.771   8.8866 -3.608599 12.73315 
1 1 1   13   11   42 o   29.019   6.3206   10.593   4.0396   9.3904   5.6060   11.893   5.8262   27.399   8.9262   30.640   8.9512 -3.240961 12.64125 
1 1 1   13   11   43 o   65.384   4.1076   45.261   5.2085   39.004   6.4718   56.764   8.7749   59.679   5.4222   71.089   6.1718 -11.40990 8.215289 
1 1 1   13   11   44 f   22.091   6.8804   3.2150   6.0209  -0.3505   9.5022   5.6069   7.7826   20.899   9.6569   23.284   9.8033 -2.385078 13.76083 
1 1 1   13   11   45 o   20.947   6.5431   1.4193   5.7074   6.8777   7.7631  -5.0019   8.4199   24.071   9.9415   17.823   8.5098 6.247869 13.08625 
1 1 1   13   11   46 o   35.150   11.326   0.0000   0.0000  ?   ?    21.855   9.0382  ?   ?    35.150   11.326      ?      ? 
1 1 1   13   12    0 o  112.965   2.6602  128.059   5.2824  127.971   6.1575  128.305   10.280  113.002   2.7280  112.929   4.5678 0.000000 0.000000 
1 1 1   13   12    1 o  270.471   1.7196  731.986   9.3014  727.814   13.061  736.279   13.249  269.690   2.4215  271.252   2.4423 -1.562256 3.439214 
1 1 1   13   12    2 o  274.761   1.7669  757.284   9.4863  746.912   15.070  764.091   12.208  273.177   2.7583  276.345   2.2089 -3.167114 3.533797 
1 1 1   13   12    3 o  106.817   1.9788  112.684   3.8564  117.904   7.1757  110.563   4.5729  108.515   3.3063  105.120   2.1751 3.394440 3.957611 
1 1 1   13   12    4 o  334.560   2.2527  1129.53   13.898  1097.60   24.918  1143.94   16.745  331.022   3.7639  338.099   2.4763 -7.076691 4.505408 
1 1 1   13   12    5 o   68.058   2.5492   44.480   2.9637   50.103   6.2211   42.829   3.3707   70.699   4.3996   65.417   2.5763 5.282455 5.098472 
1 1 1   13   12    6 o  338.392   2.2294  1126.78   12.881  1184.65   26.631  1109.10   14.717  343.856   3.8724  332.927   2.2102 10.92889 4.458754 
1 1 1   13   12    7 o   99.879   2.0221   98.989   3.4190  101.526   7.1146   98.228   3.8987  100.675   3.5335   99.084   1.9674 1.590744 4.044260 
1 1 1   13   12    8 o  291.832   2.8380  853.986   12.163  853.100   30.325  854.156   13.277  291.513   5.2012  292.151   2.2724 -0.6381836 5.675959 
1 1 1   13   12    9 o  113.256   1.9445  128.193   3.9936  128.938   7.4365  127.891   4.7342  113.459   3.2772  113.052   2.0938 0.4075470 3.888948 
1 1 1   13   12   10 o  164.735   1.8172  275.315   5.4605  262.654   9.9314  280.801   6.5374  161.949   3.0662  167.522   1.9512 -5.573517 3.634409 
1 1 1   13   12   11 o   24.969   5.6541   6.1176   3.0791   5.8360   5.3829   6.2546   3.7539   25.264   8.7383   24.673   7.1776 0.5907822 11.30820 
1 1 1   13   12   12 o   47.812   3.4560   25.395   2.7616   18.374   5.2974   28.016   3.2361   42.734   6.1981   52.890   3.0593 -10.15623 6.911958 
1 1 1   13   12   13 o   77.629   2.2090   59.349   3.3077   64.114   5.5487   56.722   4.1198   79.992   3.4683   75.267   2.7368 4.724426 4.418015 
1 1 1   13   12   14 o  125.683   1.6667  157.008   3.9663  161.558   6.8588  154.722   4.8617  127.022   2.6999  124.344   1.9549 2.677536 3.333311 
1 1 1   13   12   15 o  177.281   1.6126  316.097   5.4521  309.613   9.1739  319.638   6.7792  175.841   2.6086  178.721   1.8966 -2.880249 3.225154 
1 1 1   13   12   16 o   97.699   1.9170   91.969   3.5809  107.780   6.2218   84.138   4.3788  103.723   2.9992   91.674   2.3882 12.04892 3.833927 
1 1 1   13   12   17 o   85.635   2.5066   72.993   4.1393   75.481   6.8832   71.584   5.1807   86.743   3.9676   84.528   3.0645 2.215134 5.013281 
1 1 1   13   12   18 o  210.204   1.8614  441.702   7.7978  451.480   11.577  433.581   10.550  212.319   2.7262  208.089   2.5350 4.229858 3.722739 
1 1 1   13   12   19 o   18.346   5.1543   0.7118   2.9660   4.2145   4.5701  -1.8372   3.8986   22.255   8.0159   14.437   6.4817 7.818340 10.30863 
1 1 1   13   12   20 o  152.247   1.5701  232.017   4.7798  225.518   6.7084  238.718   6.8122  150.081   2.2349  154.413   2.2058 -4.332291 3.140170 
1 1 1   13   12   21 o   59.901   2.5791   36.147   3.0773   33.211   4.4195   38.910   4.2875   57.520   3.8417   62.283   3.4420 -4.762745 5.158104 
1 1 1   13   12   22 o   16.805   5.1556  -0.7459   3.2034   0.1338   4.8069  -1.4486   4.2965   18.001   7.6475   15.609   6.9165 2.391540 10.31126 
1 1 1   13   12   23 o   98.567   2.1667   98.150   4.1481  100.596   5.3075   94.312   6.6495  100.191   2.6487   96.943   3.4296 3.248947 4.333337 
1 1 1   13   12   24 f   88.847   2.4021   80.600   4.1183   84.967   5.2637   73.707   6.6129   92.053   2.8591   85.641   3.8608 6.411797 4.804200 
1 1 1   13   12   25 o   53.560   2.9782   28.790   3.1823   29.850   4.7002   27.893   4.3242   54.460   4.3153   52.660   4.1057 1.799252 5.956400 
1 1 1   13   12   26 f  110.194   1.8558  121.811   4.0707  120.467   6.0403  122.929   5.5098  109.625   2.7550  110.764   2.4872 -1.139030 3.711597 
1 1 1   13   12   27 o   33.791   4.6533   12.051   3.0559   9.8922   4.4788   13.932   4.1801   30.503   7.4055   37.079   5.6368 -6.575602 9.306652 
1 1 1   13   12   28 o  110.071   1.9395  121.476   4.2617  120.375   5.8395  122.730   6.2338  109.547   2.6653  110.594   2.8183 -1.046570 3.879018 
1 1 1   13   12   29 o   39.073   4.5802   16.645   3.3236   12.030   5.0781   20.103   4.3960   33.568   7.7201   44.577   4.9308 -11.00900 9.160414 
1 1 1   13   12   30 o   17.308   5.0756   0.1671   3.0051   2.8675   4.3781  -2.2383   4.1322   20.083   7.7206   14.533   6.5909 5.550531 10.15127 
1 1 1   13   12   31 o   48.484   4.0729   24.051   3.9206   20.749   5.5408   27.363   5.5483   45.075   6.1463   51.894   5.3459 -6.819134 8.145868 
1 1 1   13   12   32 o   43.366   3.5835   19.082   3.0826   19.546   4.6910   18.729   4.0896   43.785   5.3568   42.947   4.7613 0.8384819 7.166963 
1 1 1   13   12   33 o   93.796   2.0601   88.886   3.8472   85.315   5.6477   91.979   5.2550   91.995   3.0696   95.596   2.7486 -3.601105 4.120277 
1 1 1   13   12   34 o   58.545   2.8355   34.873   3.2987   34.064   4.9194   35.535   4.4465   57.872   4.2502   59.218   3.7543 -1.345818 5.670929 
1 1 1   13   12   35 o   46.170   5.3084   24.813   4.1116   18.821   7.6060   27.287   4.8872   40.725   9.5028   51.614   4.7343 -10.88941 10.61680 
1 1 1   13   12   36 o   60.359   2.7638   37.354   3.3202   33.677   4.7431   40.888   4.6492   57.359   4.1345   63.358   3.6690 -5.998287 5.527700 
1 1 1   13   12   37 o   26.158   5.4436   7.7210   3.1433   5.2726   4.7489   9.6303   4.1934   22.928   8.1799   29.388   7.1849 -6.460218 10.88725 
1 1 1   13   12   38 o   27.506   5.4613   3.9729   3.9393  -3.8204   4.8666   18.782   6.7087   14.544   6.7933   40.468   8.5530 -25.92401 10.92256 
1 1 1   13   12   39 o   37.179   5.1290   15.338   3.7145   10.550   5.0407   21.027   5.4947   30.087   8.1681   44.271   6.2057 -14.18461 10.25808 
1 1 1   13   12   40 o   40.748   5.1975   18.895   4.1274   17.223   5.8799   20.519   5.7950   38.352   7.9345   43.144   6.7158 -4.792599 10.39510 
1 1 1   13   12   41 o   37.796   5.6498   16.940   4.1469   14.319   5.7926   19.697   5.9393   34.350   8.4732   41.242   7.4756 -6.892128 11.29954 
1 1 1   13   12   42 o   20.123   6.0264  -3.2186   4.5365 -10.2665   5.6136   10.048   7.7018   12.532   6.1803   27.713   10.348 -15.18091 12.05285 
1 1 1   13   12   43 o   35.262   6.6670   15.470   4.6891   11.741   5.8140   22.411   7.9314   29.835   8.9985   40.690   9.8398 -10.85495 13.33399 
1 1 1   13   12   44 o   24.584   7.0653   6.4929   5.9898  -0.9641   9.1065   12.179   7.9521   20.239   9.3909   28.928   10.559 -8.689251 14.13051 
1 1 1   13   12   45 o   48.489   9.1794   0.0000   0.0000  ?   ?    31.059   8.5784  ?   ?    48.489   9.1794      ?      ? 
1 1 1   13   13    0 o   26.947   7.7281   8.9771   3.8826   6.7711   4.6441   14.099   7.0764   21.471   9.9025   32.423   11.867 0.000000 0.000000 
1 1 1   13   13    1 o  197.465   1.5697  389.373   6.0351  393.601   9.7434  386.742   7.6873  198.319   2.4565  196.611   1.9550 1.708603 3.139461 
1 1 1   13   13    2 o  109.985   1.8949  116.929   3.8543  131.898   7.1179  110.719   4.5846  114.777   3.1007  105.192   2.1791 9.585899 3.789890 
1 1 1   13   13    3 o  146.595   1.7915  216.464   4.8926  211.252   8.6203  218.940   5.9426  145.263   2.9671  147.928   2.0086 -2.664841 3.583063 
1 1 1   13   13    4 o   46.483   3.1135   19.217   2.5978   27.453   5.2597   16.560   2.9876   52.308   5.0276   40.658   3.6741 11.65038 6.226967 
1 1 1   13   13    5 o   76.837   2.2310   59.475   2.9447   58.426   5.9340   59.818   3.3918   76.358   3.8857   77.316   2.1935 -0.9583893 4.462013 
1 1 1   13   13    6 o  295.010   2.0293  872.396   10.473  869.150   20.608  873.526   12.160  294.555   3.4982  295.465   2.0578 -0.9096985 4.058576 
1 1 1   13   13    7 o   75.083   2.3498   55.880   3.2552   57.986   5.9266   54.969   3.8955   76.063   3.8959   74.103   2.6284 1.959541 4.699596 
1 1 1   13   13    8 o  121.616   2.6517  145.075   4.5306  152.685   12.077  143.829   4.8875  123.340   4.8960  119.891   2.0383 3.449471 5.303336 
1 1 1   13   13    9 o  119.774   1.8079  143.636   3.7794  143.538   7.4693  143.669   4.3817  119.717   3.1196  119.831   1.8283 -0.1142197 3.615857 
1 1 1   13   13   10 o  143.809   1.7247  205.566   4.3251  209.943   8.6055  204.086   5.0030  144.794   2.9716  142.824   1.7514 1.969330 3.449374 
1 1 1   13   13   11 o   91.675   2.1444   84.078   3.7785   84.488   6.2893   83.846   4.7265   91.831   3.4244   91.519   2.5823 0.3124542 4.288892 
1 1 1   13   13   12 o  148.215   1.7804  220.829   4.7381  217.818   8.9253  222.011   5.5909  147.474   3.0261  148.956   1.8767 -1.482803 3.560772 
1 1 1   13   13   13 o   89.240   2.1589   81.607   3.3206   76.141   6.5691   83.482   3.8485   87.147   3.7690   91.332   2.1068 -4.185104 4.317858 
1 1 1   13   13   14 o   25.461   5.4051   5.9757   3.5022   11.170   4.7124  -0.4325   5.2342   32.609   7.3945   18.313   7.8856 14.29572 10.81026 
1 1 1   13   13   15 o  229.732   1.9986  527.132   8.4535  532.417   15.349  524.831   10.128  230.485   3.3296  228.979   2.2116 1.505539 3.997172 
1 1 1   13   13   16 o   61.616   2.9316   38.488   3.2465   37.195   6.0712   39.006   3.8419   60.836   4.9899   62.396   3.0787 -1.559963 5.863187 
1 1 1   13   13   17 o  209.900   1.8791  440.093   7.0308  443.682   13.474  438.750   8.2418  210.419   3.2017  209.381   1.9681 1.037598 3.758277 
1 1 1   13   13   18 o   69.809   2.0595   49.150   2.8433   46.390   4.2865   51.318   3.7994   68.036   3.1502   71.582   2.6539 -3.545265 4.119051 
1 1 1   13   13   19 o   69.810   3.1907   51.655   3.7476   43.968   7.4802   54.231   4.3302   66.055   5.6621   73.565   2.9431 -7.510529 6.381373 
1 1 1   13   13   20 o   67.110   3.1852   47.609   3.7061   40.492   7.0753   50.300   4.3508   63.382   5.5814   70.837   3.0710 -7.454906 6.370478 
1 1 1   13   13   21 o   62.418   3.5085   40.553   3.7605   36.574   7.4036   41.937   4.3655   60.176   6.1517   64.661   3.3757 -4.485466 7.017035 
1 1 1   13   13   22 o   57.284   2.8880   33.416   3.2577   39.205   4.5405   27.275   4.6768   62.495   3.6327   52.073   4.4906 10.42153 5.775959 
1 1 1   13   13   23 o   44.071   3.4945   19.387   3.0653   21.825   4.6044   17.445   4.1080   46.536   4.9471   41.606   4.9368 4.930176 6.988983 
1 1 1   13   13   24 o   73.246   2.2817   53.634   3.3352   57.058   4.9206   50.724   4.5361   75.398   3.2631   71.095   3.1902 4.302094 4.563447 
1 1 1   13   13   25 o   46.012   4.3918   23.742   3.5471   28.823   4.5216   15.610   5.7196   53.532   4.2232   38.492   7.7017 15.04050 8.783587 
1 1 1   13   13   26 o  168.105   1.8173  285.016   6.0186  294.277   7.9336  272.460   9.2378  171.380   2.3146  164.831   2.8022 6.549042 3.634533 
1 1 1   13   13   27 o   65.320   2.6695   42.973   3.4839   44.715   4.8962   41.187   4.9584   66.673   3.6718   63.967   3.8758 2.705685 5.338916 
1 1 1   13   13   28 o   95.983   2.0298   92.395   3.8920   93.933   5.6611   91.017   5.3596   96.733   2.9262   95.233   2.8139 1.499481 4.059628 
1 1 1   13   13   29 f   69.940   2.6721   48.457   3.6830   53.859   5.8320   44.873   4.7500   73.102   3.9890   66.779   3.5565 6.322998 5.344246 
1 1 1   13   13   30 o   78.840   2.3961   63.070   3.7147   59.332   5.7084   65.816   4.8923   76.748   3.7189   80.932   3.0225 -4.184303 4.792279 
1 1 1   13   13   31 o   79.456   2.5751   63.768   4.0625   64.788   5.4534   62.497   6.0897   80.212   3.3994   78.700   3.8689 1.511909 5.150150 
1 1 1   13   13   32 o  101.119   1.9824  103.035   3.9956  100.495   5.8565  105.247   5.4649   99.923   2.9305  102.314   2.6707 -2.391380 3.964893 
1 1 1   13   13   33 o   81.760   2.6105   66.676   4.0473   70.744   7.0200   64.651   4.9534   83.454   4.2059   80.065   3.0933 3.389137 5.220942 
1 1 1   13   13   34 o   35.437   4.9573   15.532   3.3038   6.9377   5.3992   20.675   4.1770   25.893   8.7600   44.980   4.6432 -19.08711 9.914508 
1 1 1   13   13   35 o   64.962   2.6666   43.194   3.4320   40.224   5.1054   45.643   4.6357   62.826   4.0632   67.098   3.4544 -4.272869 5.333152 
1 1 1   13   13   36 o   29.558   5.3916   10.296   3.3008   6.5121   5.3165   12.669   4.2106   24.953   8.6790   34.163   6.3992 -9.210072 10.78311 
1 1 1   13   13   37 o   52.184   3.4815   28.475   3.6064   25.210   5.1819   31.543   5.0222   49.118   5.2749   55.249   4.5451 -6.131149 6.962934 
1 1 1   13   13   38 o   27.947   5.4810   8.9507   3.3609   5.1554   4.9383   12.225   4.5870   22.812   8.3211   33.082   7.1361 -10.27006 10.96195 
1 1 1   13   13   39 f   53.443   5.6906   35.611   4.6047   38.339   5.2649   26.734   9.4974   60.765   4.3322   46.121   10.524 14.64412 11.38124 
1 1 1   13   13   40 o   21.758   6.0796   4.2579   3.9328   3.4310   5.5017   5.1220   5.6240   20.836   8.4492   22.681   8.7440 -1.844406 12.15922 
1 1 1   13   13   41 o   45.544   4.8472   23.478   4.2835   20.378   6.0165   26.664   6.0999   41.833   7.4592   49.255   6.1922 -7.421307 9.694470 
1 1 1   13   13   42 o   22.916   6.6488   5.0746   4.7255   4.0919   5.9255   6.7915   7.8320   21.236   8.7148   24.597   10.044 -3.360426 13.29769 
1 1 1   13   13   43 o   19.505   6.3597  -1.7460   5.6970   2.6846   8.8379  -4.8959   7.4519   22.041   9.8307   16.969   8.0709 5.071671 12.71931 
1 1 1   13   13   44 o   25.528   10.132   0.0000   0.0000  ?   ?    8.6092   7.6999  ?   ?    25.528   10.132      ?      ? 
1 1 1   13   13   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   14    0 o  191.990   2.4939  360.120   8.2252  351.707   9.4122  387.309   16.920  187.447   2.5116  196.533   4.3093 0.000000 0.000000 
1 1 1   13   14    1 o   61.783   2.4325   38.512   2.9170   37.053   4.6868   39.435   3.7268   60.808   3.8538   62.759   2.9691 -1.951038 4.864954 
1 1 1   13   14    2 o  296.271   2.0785  883.803   11.331  866.125   20.441  891.644   13.614  294.048   3.4758  298.494   2.2805 -4.446167 4.157087 
1 1 1   13   14    3 o  133.033   1.5157  174.684   3.7957  184.170   6.6795  170.160   4.6129  135.650   2.4620  130.416   1.7685 5.233902 3.031403 
1 1 1   13   14    4 o   77.677   2.1642   61.480   2.9488   58.206   5.7029   62.675   3.4451   76.214   3.7414   79.140   2.1766 -2.926239 4.328413 
1 1 1   13   14    5 o  129.648   1.7383  162.410   3.9153  180.055   7.9863  156.828   4.4922  134.095   2.9779  125.201   1.7940 8.894615 3.476500 
1 1 1   13   14    6 o  141.161   1.7885  202.077   4.6217  192.903   8.3556  206.120   5.5475  138.793   3.0101  143.528   1.9326 -4.734543 3.577071 
1 1 1   13   14    7 o  144.792   1.7856  206.727   4.7424  217.671   8.7545  202.182   5.6419  147.436   2.9689  142.147   1.9845 5.288315 3.571128 
1 1 1   13   14    8 o  168.619   2.4990  281.876   5.4074  288.822   15.928  280.972   5.7488  169.655   4.6944  167.583   1.7152 2.071182 4.997902 
1 1 1   13   14    9 o   36.303   4.6419   16.526   2.7307   8.2113   5.2522   19.607   3.1968   28.373   8.5517   44.234   3.6135 -15.86066 9.283829 
1 1 1   13   14   10 o   84.392   2.2546   71.217   3.3186   71.583   6.5741   71.092   3.8444   84.503   3.8899   84.280   2.2807 0.2226410 4.509181 
1 1 1   13   14   11 o   18.413   5.3068   0.9986   2.7994   2.8070   5.3318   0.3103   3.2893   21.611   8.4760   15.214   6.3878 6.397509 10.61353 
1 1 1   13   14   12 o  176.412   1.7464  307.421   5.2564  319.516   10.850  303.712   6.0086  178.599   3.0374  174.226   1.7244 4.373215 3.492786 
1 1 1   13   14   13 o   84.806   2.2568   72.440   3.4475   71.194   6.4531   72.938   4.0782   84.255   3.8295   85.356   2.3889 -1.100914 4.513559 
1 1 1   13   14   14 o  108.155   2.0512  118.777   3.8232  114.004   7.6213  120.381   4.4194  106.636   3.5735  109.674   2.0148 -3.037804 4.102381 
1 1 1   13   14   15 o  159.330   1.7767  250.463   5.0293  262.283   9.7796  246.212   5.8641  161.803   3.0221  156.856   1.8693 4.946472 3.553474 
1 1 1   13   14   16 o  127.635   1.9039  164.056   4.1986  161.337   8.3903  164.965   4.8495  126.878   3.3064  128.392   1.8885 -1.514320 3.807755 
1 1 1   13   14   17 o  103.913   2.2106  110.378   3.7828  104.383   8.0151  112.095   4.2907  101.999   3.9290  105.828   2.0272 -3.829559 4.421181 
1 1 1   13   14   18 o  142.027   1.8799  201.877   4.5947  202.398   9.2813  201.708   5.2882  142.088   3.2660  141.966   1.8625 0.1222076 3.759749 
1 1 1   13   14   19 o  194.803   1.8399  378.726   6.3104  383.099   12.342  377.178   7.3428  195.484   3.1567  194.123   1.8913 1.360687 3.679899 
1 1 1   13   14   20 o   59.438   2.4506   35.071   2.8880   42.304   4.3110   29.181   3.8900   64.948   3.3188   53.928   3.6066 11.02005 4.901254 
1 1 1   13   14   21 o  152.209   1.5468  231.985   4.7018  231.974   6.8379  231.995   6.4755  152.200   2.2464  152.218   2.1270 -0.1805115E-01 3.093617 
1 1 1   13   14   22 o   79.723   2.3269   63.418   3.4676   64.762   6.1383   62.789   4.2024   80.293   3.8224   79.153   2.6546 1.140289 4.653793 
1 1 1   13   14   23 o   57.312   3.1204   34.364   3.3185   29.345   5.6622   36.990   4.0956   53.920   5.2505   60.703   3.3735 -6.782455 6.240894 
1 1 1   13   14   24 o   43.812   3.4504   19.219   3.0088   20.668   4.5335   18.078   4.0224   45.269   5.0073   42.355   4.7484 2.913536 6.900796 
1 1 1   13   14   25 o  115.192   1.7630  133.388   4.0245  129.605   6.0712  136.354   5.3752  113.713   2.6695  116.671   2.3036 -2.957237 3.526021 
1 1 1   13   14   26 o   18.903   5.2169   1.7143   3.0274  -1.1249   4.3813   4.3083   4.1880   16.000   7.0504   21.806   7.6914 -5.806178 10.43386 
1 1 1   13   14   27 o  132.241   2.2348  175.195   5.4440  174.512   6.5268  176.757   9.8692  131.929   2.4736  132.553   3.7228 -0.6243744 4.469637 
1 1 1   13   14   28 o  106.939   2.5058  113.170   4.9168  110.429   5.8490  119.773   9.0775  104.890   2.7882  108.989   4.1644 -4.099098 5.011605 
1 1 1   13   14   29 o  139.666   1.7320  196.032   4.8265  189.162   6.9970  202.267   6.6663  137.310   2.5479  142.022   2.3469 -4.712067 3.464053 
1 1 1   13   14   30 o  113.404   2.0047  128.921   4.5372  132.999   6.6751  125.419   6.1860  115.056   2.9008  111.752   2.7677 3.303322 4.009369 
1 1 1   13   14   31 o   96.503   2.0000   93.947   3.8303   90.820   5.7320   96.470   5.1486   95.012   3.0165   97.994   2.6270 -2.981804 4.000004 
1 1 1   13   14   32 o   37.402   4.3246   14.985   3.0780   11.774   4.5004   17.807   4.2192   33.050   7.0201   41.753   5.0525 -8.703228 8.649218 
1 1 1   13   14   33 o   66.384   2.7476   43.845   3.5562   48.369   5.8200   41.150   4.4925   68.983   4.2184   63.784   3.5216 5.199455 5.495149 
1 1 1   13   14   34 o   31.674   4.7429   10.591   2.9816   14.345   4.4219   7.4617   4.0376   37.179   5.9467   26.168   7.3904 11.01107 9.485789 
1 1 1   13   14   35 o   26.342   5.5026   7.6030   3.0694   8.1074   4.7471   7.2407   4.0237   27.039   8.1262   25.645   7.4216 1.394497 11.00525 
1 1 1   13   14   36 o   45.565   3.3649   21.398   3.0505   24.389   4.3994   18.629   4.2334   48.697   4.5171   42.432   4.9885 6.265514 6.729767 
1 1 1   13   14   37 o   24.910   6.2124   6.5422   3.7144   6.1810   6.5431   6.7139   4.5120   25.116   9.5011   24.703   8.0067 0.4138851 12.42487 
1 1 1   13   14   38 o   17.027   5.2256  -0.0525   3.3085   1.3580   4.9307  -1.2077   4.4622   18.520   7.8004   15.535   6.9556 2.984489 10.45120 
1 1 1   13   14   39 o   36.676   5.3590   15.561   3.7671   15.751   4.9841   15.307   5.7534   37.334   6.9346   36.019   8.1724 1.315117 10.71807 
1 1 1   13   14   40 o   33.348   7.0313   10.364   4.5026   6.5113   5.0821   24.428   9.7095   24.011   8.4724   42.685   11.224 -18.67448 14.06254 
1 1 1   13   14   41 o   17.516   5.5396  -1.8507   4.3322   2.9542   5.6264  -8.8475   6.7896   20.191   8.4086   14.842   7.2143 5.348445 11.07929 
1 1 1   13   14   42 o   15.949   5.4558  -7.9484   5.3319 -10.6528   7.8973  -5.6829   7.2281   15.460   7.5716   16.438   7.8570 -0.9775448 10.91155 
1 1 1   13   14   43 o   34.211   10.640   0.0000   0.0000  ?   ?    17.091   8.0449  ?   ?    34.211   10.640      ?      ? 
1 1 1   13   14   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   14   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   15    0 o   78.494   3.3862   63.205   4.4810   63.952   5.1523   60.883   9.0787   79.741   3.2422   77.247   5.9459 0.000000 0.000000 
1 1 1   13   15    1 o  257.573   1.9342  658.033   9.0714  679.065   16.882  649.495   10.756  260.380   3.2417  254.765   2.1110 5.614899 3.868493 
1 1 1   13   15    2 f  122.358   1.8294  152.565   4.1421  142.645   7.3045  157.266   5.0289  119.349   3.0601  125.367   2.0057 -6.018532 3.658848 
1 1 1   13   15    3 o   95.472   1.7989   91.761   3.3556   88.730   5.3041   93.784   4.3329   94.139   2.8172   96.805   2.2379 -2.665482 3.597896 
1 1 1   13   15    4 o  124.457   1.7313  153.022   3.7769  159.234   7.4893  150.903   4.3738  126.102   2.9696  122.812   1.7807 3.289284 3.462526 
1 1 1   13   15    5 o  127.731   1.8342  162.324   4.3404  165.972   7.8169  160.697   5.2189  128.738   3.0360  126.724   2.0592 2.013092 3.668431 
1 1 1   13   15    6 o  167.365   1.6831  282.221   4.8978  276.593   9.6878  284.154   5.6767  166.200   2.9145  168.531   1.6842 -2.331161 3.366121 
1 1 1   13   15    7 o  124.985   1.8401  160.820   4.1068  146.407   7.6408  166.675   4.8701  120.903   3.1599  129.066   1.8867 -8.163513 3.680274 
1 1 1   13   15    8 o  109.566   1.9231  121.073   3.7074  118.328   7.1957  122.065   4.3257  108.683   3.3104  110.449   1.9583 -1.765999 3.846255 
1 1 1   13   15    9 o  140.468   2.5749  194.594   4.7191  201.945   13.679  193.601   5.0278  141.833   4.8223  139.103   1.8072 2.730316 5.149795 
1 1 1   13   15   10 o   68.537   2.5513   45.805   2.9764   49.526   6.2211   44.700   3.3895   70.253   4.4276   66.821   2.5362 3.432907 5.102595 
1 1 1   13   15   11 o  178.644   1.9213  320.368   6.7685  314.759   10.437  324.439   8.8914  177.270   2.9439  180.019   2.4696 -2.748703 3.842616 
1 1 1   13   15   12 o  133.004   1.8262  179.467   4.2780  172.194   8.2506  182.142   5.0031  131.094   3.1468  134.914   1.8542 -3.819611 3.652457 
1 1 1   13   15   13 o   74.964   2.3533   56.046   2.9784   56.836   6.2031   55.809   3.3954   75.261   4.1210   74.666   2.2737 0.5948181 4.706666 
1 1 1   13   15   14 o   66.722   2.7356   46.421   3.0243   41.489   6.2565   47.925   3.4548   64.259   4.8682   69.185   2.4968 -4.926018 5.471138 
1 1 1   13   15   15 o  105.862   2.0302  111.825   3.6396  113.063   7.5421  111.450   4.1555  106.195   3.5510  105.528   1.9689 0.6671448 4.060349 
1 1 1   13   15   16 o  141.225   1.6394  200.329   4.3169  197.863   7.6168  201.496   5.2397  140.553   2.7096  141.897   1.8463 -1.344238 3.278830 
1 1 1   13   15   17 o   66.246   2.8105   45.579   2.9569   41.534   6.5126   46.629   3.3187   64.254   5.0678   68.238   2.4317 -3.984047 5.621031 
1 1 1   13   15   18 o  135.595   1.7291  184.107   4.2824  184.205   7.8662  184.066   5.1052  135.580   2.9009  135.611   1.8823 -0.3126526E-01 3.458105 
1 1 1   13   15   19 o  104.780   2.3929  105.172   3.8155  117.869   9.3535  102.637   4.1790  108.306   4.3181  101.254   2.0636 7.051590 4.785853 
1 1 1   13   15   20 o  144.481   1.4601  209.052   4.1396  208.675   6.5143  209.308   5.3612  144.355   2.2563  144.607   1.8537 -0.2512665 2.920156 
1 1 1   13   15   21 o   83.876   1.9373   70.248   3.2311   72.875   4.8735   68.188   4.3162   85.262   2.8579   82.491   2.6162 2.770996 3.874542 
1 1 1   13   15   22 o  112.484   1.6924  126.812   3.8058  124.624   5.4298  128.926   5.3359  111.526   2.4343  113.442   2.3518 -1.916115 3.384815 
1 1 1   13   15   23 o   75.681   2.0968   57.226   3.1626   60.028   4.7141   54.932   4.2647   77.352   3.0471   74.009   2.8812 3.343277 4.193610 
1 1 1   13   15   24 o  119.050   1.9362  142.632   4.4132  140.097   7.3667  144.051   5.5117  118.180   3.1167  119.921   2.2981 -1.740776 3.872350 
1 1 1   13   15   25 o  128.464   1.9290  165.095   4.6892  166.758   8.0817  164.251   5.7575  128.892   3.1351  128.036   2.2484 0.8557281 3.857957 
1 1 1   13   15   26 o  134.232   1.7455  180.747   4.6831  188.005   6.6164  173.461   6.6294  136.941   2.4158  131.523   2.5202 5.417999 3.491073 
1 1 1   13   15   27 o  155.811   1.7296  243.225   5.3840  239.223   7.4167  247.683   7.8280  154.465   2.4008  157.157   2.4905 -2.691925 3.459254 
1 1 1   13   15   28 o   93.527   2.1577   86.712   3.9207   92.688   6.4433   83.198   4.9407   96.007   3.3556   91.047   2.7133 4.959618 4.315336 
1 1 1   13   15   29 o   55.739   4.1429   32.648   3.9518   33.691   4.5812   29.617   7.8116   57.804   3.9627   53.675   7.2768 4.129177 8.285785 
1 1 1   13   15   30 o   28.176   5.4801   8.1846   3.1925   10.831   4.9385   6.2847   4.1844   31.715   7.8239   24.637   7.6755 7.078308 10.96025 
1 1 1   13   15   31 o   56.375   2.9060   32.202   3.2660   31.959   4.8047   32.411   4.4530   56.147   4.2786   56.603   3.9335 -0.4557114 5.812005 
1 1 1   13   15   32 o   16.088   5.0277  -1.0239   3.1690  -2.6950   5.0824   0.0391   4.0534   15.951   7.2557   16.226   6.9617 -0.2749796 10.05540 
1 1 1   13   15   33 o   29.593   4.9216   9.6452   3.0216   5.7532   4.4377   13.009   4.1258   23.712   7.9418   35.473   5.8153 -11.76103 9.843289 
1 1 1   13   15   34 o   42.768   3.6482   19.321   3.0092   13.810   4.3044   24.589   4.2085   36.453   5.9041   49.083   4.2871 -12.62961 7.296394 
1 1 1   13   15   35 o   16.729   4.9391   0.7263   2.8395  -1.2746   4.1893   2.4267   3.8619   15.114   6.7540   18.344   7.2084 -3.230239 9.878139 
1 1 1   13   15   36 o   54.890   3.3234   33.414   3.3694   21.447   5.1299   42.494   4.4684   45.192   5.6757   64.588   3.4591 -19.39645 6.646743 
1 1 1   13   15   37 o   31.461   5.2124   11.087   3.2716   14.456   4.7315   8.0010   4.5286   36.253   6.7769   26.668   7.9213 9.585342 10.42470 
1 1 1   13   15   38 o   26.814   6.5444   7.8355   4.2148   10.654   6.7109   5.9996   5.4162   29.750   9.7664   23.878   8.7140 5.872421 13.08876 
1 1 1   13   15   39 o   60.922   3.3252   39.065   4.0252   39.686   5.4250   38.303   6.0038   61.645   4.4001   60.199   4.9866 1.446442 6.650388 
1 1 1   13   15   40 o   32.050   6.4616   11.633   4.3872   7.4209   5.4899   19.076   7.2983   25.156   8.8127   38.944   9.4522 -13.78827 12.92320 
1 1 1   13   15   41 o   60.542   8.3283   44.156   10.084   44.156   10.084  ?   ?    60.542   8.3283  ?   ?       ?      ? 
1 1 1   13   15   42 o   24.366   10.032   0.0000   0.0000  ?   ?    6.8082   7.8780  ?   ?    24.366   10.032      ?      ? 
1 1 1   13   15   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   15   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   16    0 o   43.632   4.2118   19.522   3.6056   18.842   4.8939   20.331   5.3324   42.847   5.7857   44.416   6.1222 0.000000 0.000000 
1 1 1   13   16    1 o   81.755   2.1589   68.081   3.3305   63.391   5.6506   70.578   4.1227   79.540   3.5521   83.971   2.4549 -4.431358 4.317822 
1 1 1   13   16    2 o   84.505   1.8936   71.542   3.1661   71.147   4.8380   71.838   4.1871   84.294   2.8697   84.716   2.4713 -0.4223862 3.787153 
1 1 1   13   16    3 o  125.203   1.5822  157.747   3.8924  152.064   6.0433  161.776   5.0885  123.256   2.4515  127.151   2.0010 -3.895172 3.164467 
1 1 1   13   16    4 o  181.659   1.7911  333.224   6.2603  319.513   10.268  341.335   7.8979  178.632   2.8741  184.686   2.1382 -6.053329 3.582241 
1 1 1   13   16    5 o  192.401   1.8182  370.401   6.6070  371.095   11.410  370.051   8.1037  192.503   2.9637  192.299   2.1071 0.2041779 3.636341 
1 1 1   13   16    6 o  201.476   1.8112  407.491   6.8057  403.211   12.008  409.516   8.2605  200.655   2.9922  202.296   2.0417 -1.641357 3.622378 
1 1 1   13   16    7 o  240.321   1.9229  575.797   8.5810  584.875   15.363  571.680   10.345  241.638   3.1789  239.005   2.1642 2.633102 3.845710 
1 1 1   13   16    8 o  103.481   2.0300  108.490   3.5919  104.819   7.2563  109.682   4.1339  102.269   3.5477  104.693   1.9743 -2.424683 4.060015 
1 1 1   13   16    9 o  101.804   3.2046  103.739   5.6522  104.630   11.316  103.442   6.5243  101.999   5.5472  101.610   3.2105 0.3891296 6.409264 
1 1 1   13   16   10 o  169.721   1.7044  293.622   5.0337  277.703   9.8523  299.246   5.8557  166.503   2.9586  172.939   1.6930 -6.436569 3.408740 
1 1 1   13   16   11 f  195.832   1.9167   0.0000   0.0000  ?   ?   383.784   7.5070  ?   ?   195.832   1.9167      ?      ? 
1 1 1   13   16   12 o  240.855   1.8613  581.037   7.7666  580.698   15.521  581.150   8.9703  240.724   3.2239  240.986   1.8612 -0.2619019 3.722530 
1 1 1   13   16   13 o  102.552   1.9457  104.204   3.4547  107.582   6.9660  103.103   3.9784  103.604   3.3618  101.500   1.9598 2.103889 3.891368 
1 1 1   13   16   14 o   71.523   2.3731   50.773   2.9544   52.289   5.9053   50.267   3.4121   72.189   4.0902   70.857   2.4077 1.331314 4.746268 
1 1 1   13   16   15 o   24.061   4.4114   7.5904   2.5143  -7.4083   6.6213   10.118   2.7179   16.377   7.7147   31.745   4.2807 -15.36839 8.822811 
1 1 1   13   16   16 o   95.508   2.5452   96.367   3.5499   84.448   8.6113   98.808   3.8964   91.659   4.6975   99.357   1.9608 -7.698677 5.090303 
1 1 1   13   16   17 o  144.740   1.6276  211.867   4.3596  204.200   7.7498  215.417   5.2731  142.767   2.7141  146.712   1.7971 -3.944611 3.255157 
1 1 1   13   16   18 o  120.705   1.7627  147.965   3.8502  141.116   7.0968  150.822   4.5834  118.655   2.9905  122.754   1.8669 -4.099075 3.525426 
1 1 1   13   16   19 o  136.550   2.1684  186.417   4.5950  187.757   10.707  186.115   5.0873  136.740   3.9151  136.360   1.8654 0.3807526 4.336756 
1 1 1   13   16   20 o  165.028   1.9486  275.928   5.4256  267.407   11.182  278.552   6.2050  163.242   3.4249  166.813   1.8599 -3.571182 3.897285 
1 1 1   13   16   21 o   54.128   2.6150   29.351   2.8069   30.005   4.2768   28.856   3.7202   54.642   3.9135   53.614   3.4695 1.027897 5.229980 
1 1 1   13   16   22 o  163.219   1.5526  266.968   5.0627  264.159   7.3106  269.556   7.0179  162.387   2.2510  164.051   2.1389 -1.664413 3.105157 
1 1 1   13   16   23 o   54.114   2.6922   29.200   2.8966   31.411   4.3930   27.499   3.8529   55.905   3.9290   52.324   3.6818 3.580643 5.384443 
1 1 1   13   16   24 f   60.384   2.5516   36.350   3.0690   39.866   4.5990   33.527   4.1207   62.993   3.6504   57.774   3.5662 5.218899 5.103234 
1 1 1   13   16   25 o   73.618   2.2280   53.751   3.2434   58.832   5.0584   50.204   4.2264   76.519   3.3053   70.716   2.9883 5.802719 4.455929 
1 1 1   13   16   26 o   54.819   3.4812   31.107   3.5668   28.206   6.1106   32.606   4.3928   52.722   5.7951   56.916   3.8590 -4.194691 6.962438 
1 1 1   13   16   27 o  102.060   2.1267  104.906   4.0881  103.762   7.0737  105.480   5.0094  101.564   3.4824  102.555   2.4423 -0.9904022 4.253452 
1 1 1   13   16   28 o   93.176   2.3407   86.570   4.2463   90.473   6.9063   84.198   5.3842   94.796   3.6427   91.557   2.9403 3.238457 4.681365 
1 1 1   13   16   29 o   46.726   3.5100   21.039   3.1664   30.960   5.0909   14.779   4.0438   55.311   4.6021   38.142   5.3010 17.16949 7.019957 
1 1 1   13   16   30 o  121.582   1.8285  148.445   4.4444  154.758   6.3425  142.354   6.2296  124.128   2.5548  119.037   2.6167 5.091080 3.657055 
1 1 1   13   16   31 o   29.373   6.0660   9.4175   3.7972   10.297   5.1948   8.4083   5.5645   30.675   8.2759   28.070   8.8711 2.605000 12.13209 
1 1 1   13   16   32 o   20.274   5.2626   3.2859   2.9736   0.3793   4.4695   5.5940   3.9829   17.300   7.3627   23.247   7.5214 -5.947248 10.52528 
1 1 1   13   16   33 o   42.703   3.5882   18.717   3.0562   18.993   4.5041   18.481   4.1605   42.956   5.2427   42.450   4.9004 0.5060883 7.176354 
1 1 1   13   16   34 o   19.590   5.1645   3.0533   2.8558   0.6346   4.1891   5.1535   3.9035   16.891   7.1559   22.288   7.4485 -5.396719 10.32894 
1 1 1   13   16   35 o   46.272   3.3654   22.128   3.1052   21.299   4.5129   22.874   4.2792   45.383   4.9721   47.161   4.5368 -1.778214 6.730811 
1 1 1   13   16   36 o   48.519   3.3737   24.357   3.2329   24.769   4.9939   24.060   4.2416   48.739   5.1231   48.299   4.3910 0.4398613 6.747310 
1 1 1   13   16   37 o   27.272   5.7066   8.4432   3.3341   9.4095   4.8632   7.5863   4.5796   28.620   8.1198   25.923   8.0206 2.696739 11.41320 
1 1 1   13   16   38 o   40.600   4.6327   17.821   3.6459   15.105   4.8022   21.516   5.6018   36.656   6.8052   44.544   6.2879 -7.887791 9.265474 
1 1 1   13   16   39 o   39.134   7.2086   20.186   5.7488   16.636   9.0105   22.622   7.4658   35.053   11.310   43.214   8.9409 -8.161045 14.41725 
1 1 1   13   16   40 o   23.717   6.9359   1.9467   5.5809   12.460   9.1785  -4.2202   7.0296   30.278   11.298   17.156   8.0486 13.12243 13.87175 
1 1 1   13   16   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   16   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   16   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   16   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17    0 o   36.692   6.9238   16.029   4.2244   15.900   5.2442   16.268   7.1293   37.554   7.9385   35.831   11.346 0.000000 0.000000 
1 1 1   13   17    1 o  105.828   1.9944  111.500   4.1468  115.492   6.5569  108.839   5.3533  107.386   3.0530  104.270   2.5670 3.115707 3.988778 
1 1 1   13   17    2 o   92.504   1.9027   85.591   3.5171   90.860   5.0522   80.637   4.8991   95.266   2.6517   89.743   2.7295 5.522232 3.805472 
1 1 1   13   17    3 o   49.769   3.2989   24.083   3.2256   29.221   5.1905   20.850   4.1172   53.953   4.8102   45.585   4.5160 8.367798 6.597899 
1 1 1   13   17    4 o  159.501   1.6773  254.438   5.3482  248.070   7.4241  261.307   7.7110  157.429   2.3579  161.572   2.3862 -4.143631 3.354684 
1 1 1   13   17    5 o  110.216   1.8444  119.779   3.6242  125.678   7.0112  117.628   4.2336  112.011   3.1297  108.421   1.9524 3.590446 3.688739 
1 1 1   13   17    6 o   83.299   2.1368   70.338   3.0328   67.897   6.1565   71.121   3.4850   82.296   3.7404   84.301   2.0670 -2.004639 4.273566 
1 1 1   13   17    7 o  145.202   1.9137  211.998   5.4358  206.842   8.5825  215.452   7.0242  143.700   2.9862  146.704   2.3940 -3.003983 3.827390 
1 1 1   13   17    8 o  210.338   1.7691  447.348   6.4689  434.060   12.765  451.939   7.5039  208.151   3.0663  212.524   1.7654 -4.373322 3.538209 
1 1 1   13   17    9 o   21.401   6.1099  -2.4218   2.6899   9.8754   8.7956  -3.6907   2.8253   32.435   11.175   10.367   4.9449 22.06858 12.21981 
1 1 1   13   17   10 o  233.947   1.8477  548.247   7.4859  547.698   14.968  548.431   8.6448  233.788   3.2011  234.105   1.8464 -0.3175964 3.695403 
1 1 1   13   17   11 o  115.356   1.8758  132.475   3.9151  135.097   7.3429  131.433   4.6277  116.115   3.1619  114.597   2.0191 1.517151 3.751619 
1 1 1   13   17   12 o   43.800   4.6080   22.032   2.7854   16.401   6.6357   23.236   3.0688   39.445   8.6477   48.154   3.1864 -8.709564 9.216038 
1 1 1   13   17   13 o  122.083   2.1846  150.693   4.0770  147.232   9.6130  151.452   4.5019  121.142   3.9676  123.023   1.8297 -1.880913 4.369192 
1 1 1   13   17   14 o  145.730   2.1138  217.690   4.5550  205.543   11.101  220.150   4.9949  143.131   3.8779  148.328   1.6837 -5.197357 4.227690 
1 1 1   13   17   15 o   85.052   2.1067   71.396   2.9570   74.439   6.4024   70.571   3.3339   86.137   3.7164   83.967   1.9853 2.170082 4.213423 
1 1 1   13   17   16 o   96.083   2.1281   92.309   3.2135   92.885   7.3648   92.174   3.5714   96.200   3.8279   95.966   1.8607 0.2344971 4.256159 
1 1 1   13   17   17 o   36.323   3.7357   0.0000   0.0000  ?   ?    13.241   2.7138  ?   ?    36.323   3.7357      ?      ? 
1 1 1   13   17   18 o   23.262   4.7744   6.2154   2.5501  -0.3009   5.2202   8.2579   2.9226   18.356   7.8889   28.169   5.3802 -9.812937 9.548845 
1 1 1   13   17   19 o  120.297   2.2785  145.023   4.1146  145.361   9.9883  144.953   4.5155  120.261   4.1528  120.334   1.8762 -0.7337952E-01 4.556943 
1 1 1   13   17   20 o   65.520   2.6019   43.831   2.8935   41.754   5.8832   44.493   3.3231   64.403   4.5675   66.637   2.4935 -2.233955 5.203804 
1 1 1   13   17   21 o   66.379   2.6230   43.580   3.1737   45.953   5.9226   42.624   3.7589   67.565   4.3829   65.194   2.8829 2.371117 5.246005 
1 1 1   13   17   22 o  124.733   1.6202  154.671   3.8555  159.779   6.5675  151.985   4.7626  126.261   2.6008  123.205   1.9328 3.055809 3.240310 
1 1 1   13   17   23 o   53.310   2.8522   29.217   2.9722   23.929   4.4100   33.619   4.0232   48.753   4.5228   57.866   3.4763 -9.113255 5.704420 
1 1 1   13   17   24 o  140.089   1.6737  196.078   4.6812  185.863   6.3928  207.887   6.8737  136.171   2.3473  144.007   2.3866 -7.836288 3.347492 
1 1 1   13   17   25 o   87.358   1.9379   75.796   3.3545   82.005   5.1789   71.309   4.4031   90.396   2.8646   84.320   2.6109 6.076225 3.875886 
1 1 1   13   17   26 o   54.679   2.9179   29.635   3.1620   35.683   4.8188   25.063   4.1902   59.504   4.0492   49.854   4.2024 9.649590 5.835774 
1 1 1   13   17   27 f  121.717   1.8086  148.445   4.3967  152.124   6.4163  145.188   6.0369  123.129   2.6055  120.304   2.5090 2.824814 3.617155 
1 1 1   13   17   28 o   23.908   5.4938   6.0966   3.3327  -3.8075   7.3132   8.6924   3.7440   19.229   8.7354   28.588   6.6649 -9.358553 10.98761 
1 1 1   13   17   29 o  143.452   2.0971  207.706   5.4898  204.959   10.059  208.872   6.5516  142.611   3.5267  144.292   2.2702 -1.680710 4.194223 
1 1 1   13   17   30 o   69.343   2.6885   48.030   3.6979   53.223   5.6922   44.238   4.8640   72.521   3.9245   66.165   3.6757 6.355934 5.377047 
1 1 1   13   17   31 o  104.915   1.8656  110.860   3.9067  108.944   5.6790  112.582   5.3828  104.031   2.7295  105.799   2.5439 -1.768707 3.731131 
1 1 1   13   17   32 o   84.637   2.4909   72.711   4.1140   73.366   5.2848   71.705   6.5541   85.240   3.1000   84.034   3.8997 1.205826 4.981717 
1 1 1   13   17   33 f   15.668   4.7711  -1.8022   2.8880   2.7302   4.4082  -5.2104   3.8226   19.602   7.7018   11.733   5.6335 7.868549 9.542233 
1 1 1   13   17   34 o   32.600   4.6216   11.549   2.9004   12.316   4.2891   10.903   3.9369   33.588   6.6206   31.613   6.4502 1.975378 9.243229 
1 1 1   13   17   35 o   50.067   3.0714   25.707   3.0692   27.269   4.5205   24.372   4.1804   51.456   4.3926   48.678   4.2939 2.777988 6.142740 
1 1 1   13   17   36 o   22.470   5.4389   5.2866   2.9242   4.8813   4.5827   5.5650   3.7980   22.217   8.0245   22.723   7.3440 -0.5058231 10.87785 
1 1 1   13   17   37 o   47.068   3.8062   23.809   3.4902   18.268   5.0053   29.052   4.8692   41.306   6.0589   52.830   4.6084 -11.52470 7.612337 
1 1 1   13   17   38 o   29.678   6.8687   10.720   4.8446   14.344   6.9626   7.3199   6.7452   33.710   9.7651   25.646   9.6623 8.064596 13.73743 
1 1 1   13   17   39 o   24.002   6.9555   2.4293   5.3133   12.124   9.2244  -2.3840   6.4998   30.419   11.331   17.585   8.0699 12.83378 13.91104 
1 1 1   13   17   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18    0 o   25.245   7.9925   5.5201   4.0913   2.2751   4.6160   17.410   8.8359   14.666   8.8431   35.825   13.316 0.000000 0.000000 
1 1 1   13   18    1 o  141.061   1.7008  199.442   4.4757  198.488   7.9042  199.892   5.4301  140.785   2.8072  141.336   1.9210 -0.5510101 3.401535 
1 1 1   13   18    2 o   70.263   2.1246   50.455   2.9191   43.383   4.4228   55.913   3.8857   65.797   3.3609   74.729   2.5998 -8.931503 4.249119 
1 1 1   13   18    3 o  226.059   1.7238  510.870   7.7803  523.290   11.396  500.026   10.648  228.623   2.4922  223.495   2.3822 5.128510 3.447655 
1 1 1   13   18    4 o  180.181   1.5215  324.035   5.3515  329.051   8.5881  320.851   6.8422  181.301   2.3685  179.061   1.9106 2.239899 3.043020 
1 1 1   13   18    5 o   14.694   4.6678  -1.5004   2.5726  -1.7204   4.9090  -1.4171   3.0206   16.653   7.3844   12.735   5.7119 3.918149 9.335639 
1 1 1   13   18    6 o  216.922   1.7718  467.352   6.6467  478.684   13.400  463.654   7.6548  218.585   3.0652  215.259   1.7780 3.326416 3.543574 
1 1 1   13   18    7 o  105.525   1.8478  114.690   3.3302  105.375   6.6502  117.808   3.8473  102.544   3.2426  108.505   1.7729 -5.961212 3.695611 
1 1 1   13   18    8 o  180.225   1.7141  322.777   5.3036  329.923   10.803  320.508   6.0876  181.476   2.9765  178.975   1.7007 2.500565 3.428110 
1 1 1   13   18    9 o  127.015   2.6244  175.317   4.4468  144.067   11.818  180.471   4.7995  119.734   4.9352  134.296   1.7869 -14.56189 5.248751 
1 1 1   13   18   10 o  225.801   2.2735  516.212   7.9858  502.501   18.394  519.397   8.8649  223.786   4.1097  227.816   1.9456 -4.030334 4.546999 
1 1 1   13   18   11 o   64.820   3.0801   37.258   3.0474   50.175   7.7441   34.891   3.3148   70.619   5.4830   59.021   2.8082 11.59765 6.160297 
1 1 1   13   18   12 o  210.326   1.7949  438.519   6.3862  451.353   13.314  434.683   7.2782  212.229   3.1366  208.423   1.7460 3.805908 3.589844 
1 1 1   13   18   13 o   89.659   2.0609   81.196   3.0137   79.412   6.5270   81.680   3.3976   88.978   3.6678   90.341   1.8804 -1.363220 4.121735 
1 1 1   13   18   14 o  132.370   1.7453  174.472   3.8851  177.333   8.1429  173.628   4.4208  133.016   3.0609  131.723   1.6780 1.292404 3.490690 
1 1 1   13   18   15 f   67.613   2.5918   44.288   2.7672   48.483   6.4311   43.335   3.0654   69.442   4.6305   65.784   2.3299 3.657631 5.183672 
1 1 1   13   18   16 o   21.970   5.4106   3.2816   2.3577   7.0564   5.6674   2.4916   2.5927   26.962   8.9750   16.977   6.0453 9.984570 10.82113 
1 1 1   13   18   17 o   22.834   4.7646   6.1822   2.4279  -2.3522   6.0059   7.8493   2.6544   18.171   8.1043   27.497   5.0126 -9.325550 9.529256 
1 1 1   13   18   18 o   35.185   4.7667   13.634   2.4859   11.449   5.9082   14.104   2.7403   32.889   8.8047   37.481   3.6556 -4.591549 9.533434 
1 1 1   13   18   19 o   99.354   2.5409  101.781   3.6477   95.284   9.1201  103.019   3.9799   97.272   4.6880  101.436   1.9618 -4.163811 5.081878 
1 1 1   13   18   20 o  106.255   1.8839  112.391   3.5301  114.848   6.9026  111.521   4.1079  106.976   3.2263  105.535   1.9462 1.440742 3.767852 
1 1 1   13   18   21 o   38.301   4.4121   14.805   2.9854   15.823   5.6036   14.402   3.5278   38.790   7.4902   37.811   4.6650 0.9789619 8.824164 
1 1 1   13   18   22 o  122.843   1.8428  149.712   4.0206  154.551   7.7937  147.957   4.6933  124.122   3.1395  121.565   1.9304 2.556885 3.685518 
1 1 1   13   18   23 o   86.035   1.9091   73.533   3.0895   76.325   5.4246   72.193   3.7587   87.190   3.1108   84.880   2.2141 2.309685 3.818268 
1 1 1   13   18   24 o  116.069   1.7041  134.482   3.9348  140.410   5.9280  129.813   5.2607  118.334   2.5048  113.804   2.3113 4.529938 3.408245 
1 1 1   13   18   25 o  107.624   1.9983  116.339   4.2982  113.269   6.1431  119.283   6.0159  106.223   2.8916  109.026   2.7589 -2.802628 3.996643 
1 1 1   13   18   26 o   17.378   4.9412   0.5986   2.7495   3.6588   4.1842  -1.7269   3.6475   20.871   7.6550   13.885   6.2500 6.986295 9.882371 
1 1 1   13   18   27 o  102.185   1.7822  104.843   3.6130  104.160   5.4582  105.376   4.8201  101.867   2.6791  102.504   2.3512 -0.6371613 3.564494 
1 1 1   13   18   28 o   49.851   3.2498   25.244   3.1079   24.860   5.1634   25.462   3.8918   49.464   5.2194   50.238   3.8733 -0.7740059 6.499604 
1 1 1   13   18   29 o  113.956   1.8704  131.095   4.1519  127.869   6.6309  133.175   5.3250  112.730   2.9410  115.181   2.3116 -2.450737 3.740732 
1 1 1   13   18   30 o   29.046   5.7536   9.4134   3.4386   7.5903   5.8465   10.377   4.2517   27.113   9.1157   30.980   7.0228 -3.867048 11.50717 
1 1 1   13   18   31 o   70.721   2.3309   50.352   3.2871   52.748   4.8788   48.361   4.4482   72.238   3.3769   69.204   3.2138 3.034538 4.661788 
1 1 1   13   18   32 o   49.057   3.0864   24.632   3.0095   23.822   4.4671   25.306   4.0724   48.254   4.6288   49.860   4.0838 -1.605770 6.172775 
1 1 1   13   18   33 o   21.264   5.2386   4.0244   2.8915   6.9386   4.2116   1.4261   3.9769   25.165   7.6725   17.363   7.1347 7.802414 10.47723 
1 1 1   13   18   34 o   32.754   5.5499   11.793   3.5317   10.661   4.5229   13.562   5.6533   30.920   7.4014   34.587   8.2719 -3.667725 11.09976 
1 1 1   13   18   35 o   23.246   5.2167   5.2859   2.9548   9.2816   4.3708   1.9227   4.0099   28.649   7.5293   17.844   7.2225 10.80510 10.43337 
1 1 1   13   18   36 o   60.601   3.0195   38.100   3.6179   36.171   5.4592   39.610   4.8312   59.068   4.6211   62.135   3.8877 -3.066830 6.038922 
1 1 1   13   18   37 o   26.034   6.4031   7.5921   3.9117   8.4457   6.8632   7.1814   4.7606   27.041   9.8150   25.027   8.2257 2.014557 12.80612 
1 1 1   13   18   38 o   65.916   3.8986   47.082   5.0344   42.931   7.7013   50.179   6.6527   62.835   6.1281   68.997   4.8210 -6.162281 7.797160 
1 1 1   13   18   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19    0 o  141.613   2.7733  202.073   6.8956  202.927   8.0389  199.696   13.415  142.312   2.8269  140.913   4.7721 0.000000 0.000000 
1 1 1   13   19    1 o   51.110   2.5059   26.247   2.5550   25.092   3.6947   27.306   3.5372   50.024   3.6930   52.196   3.3884 -2.172112 5.011899 
1 1 1   13   19    2 o  194.809   1.5310  379.468   5.8467  381.837   9.2484  377.892   7.5459  195.297   2.3678  194.321   1.9416 0.9760742 3.062056 
1 1 1   13   19    3 o   49.487   3.1215   24.586   3.0690   20.970   4.2600   28.487   4.4251   45.693   4.6616   53.282   4.1526 -7.588501 6.242921 
1 1 1   13   19    4 o  123.861   1.5555  153.567   3.7920  153.549   5.9140  153.580   4.9414  123.844   2.3877  123.878   1.9945 -0.3408051E-01 3.111095 
1 1 1   13   19    5 o  146.674   1.6748  218.847   4.3237  208.038   8.3267  222.837   5.0593  144.114   2.8889  149.234   1.6951 -5.119873 3.349518 
1 1 1   13   19    6 f   31.662   5.0584   7.4558   2.4637   16.492   6.4211   5.8960   2.6679   39.594   8.3672   23.730   5.6869 15.86334 10.11688 
1 1 1   13   19    7 o   71.605   2.8633   52.779   3.0314   49.462   7.3712   53.454   3.3257   70.135   5.2550   73.075   2.2755 -2.939819 5.726532 
1 1 1   13   19    8 o   13.744   4.3725  -1.8838   2.5507 -17.8346   6.6866   0.8326   2.7594   12.798   6.3864   14.690   5.9741 -1.891518 8.745008 
1 1 1   13   19    9 o   34.561   4.5250   12.938   2.5063   11.118   5.3128   13.459   2.8425   32.492   8.1761   36.631   3.8800 -4.138428 9.050050 
1 1 1   13   19   10 o   84.002   2.1424   69.015   2.9156   73.597   6.5099   67.865   3.2609   85.658   3.7999   82.346   1.9800 3.311844 4.284836 
1 1 1   13   19   11 o   77.167   2.3015   60.418   2.9458   58.379   6.2138   61.009   3.3457   76.265   4.0738   78.069   2.1428 -1.803200 4.602996 
1 1 1   13   19   12 o   85.424   2.1573   71.520   2.9036   75.775   6.7168   70.542   3.2200   86.896   3.8649   83.953   1.9177 2.942963 4.314518 
1 1 1   13   19   13 o   22.473   5.0469   5.3887   2.3528   1.1255   5.7380   6.2504   2.5796   20.513   8.5139   24.433   5.4219 -3.920097 10.09376 
1 1 1   13   19   14 o  141.637   1.7899  205.114   4.1814  193.559   8.8365  208.448   4.7464  138.946   3.1798  144.327   1.6443 -5.381485 3.579813 
1 1 1   13   19   15 o  178.502   1.6718   0.0000   0.0000  ?   ?   318.862   5.9683  ?   ?   178.502   1.6718      ?      ? 
1 1 1   13   19   16 o   51.183   3.4877   28.675   2.5494   23.142   6.2054   29.798   2.7963   47.828   6.4872   54.538   2.5636 -6.710354 6.975363 
1 1 1   13   19   17 o   48.046   3.4459   22.896   2.4619   23.781   6.0947   22.723   2.6912   48.480   6.2858   47.612   2.8262 0.8683014 6.891892 
1 1 1   13   19   18 o   92.418   2.2669   85.112   3.1475   86.581   7.6607   84.814   3.4524   92.795   4.1278   92.042   1.8755 0.7523117 4.533839 
1 1 1   13   19   19 o  158.331   1.9431  252.601   5.2642  248.899   10.675  253.791   6.0512  157.453   3.3899  159.209   1.9004 -1.755478 3.886214 
1 1 1   13   19   20 o  149.422   1.6775  223.431   4.5554  224.325   8.4469  223.064   5.4095  149.573   2.8237  149.270   1.8120 0.3027954 3.355050 
1 1 1   13   19   21 o  112.896   1.9715  131.017   4.1439  118.597   7.1574  137.279   5.0824  108.714   3.2919  117.078   2.1705 -8.364136 3.943026 
1 1 1   13   19   22 o   84.261   2.2493   72.221   3.2246   69.504   6.5515   73.090   3.7044   83.110   3.9415   85.412   2.1685 -2.302116 4.498631 
1 1 1   13   19   23 o  101.550   2.2526  105.999   3.7129   99.432   8.0024  107.801   4.1914   99.365   4.0268  103.735   2.0202 -4.369751 4.505116 
1 1 1   13   19   24 o  120.502   1.9947  147.747   4.3914  140.716   7.9586  150.825   5.2656  118.321   3.3631  122.683   2.1460 -4.361588 3.989493 
1 1 1   13   19   25 o   77.580   2.2399   62.243   3.1985   55.839   5.6249   65.303   3.8882   74.465   3.7769   80.695   2.4092 -6.230240 4.479888 
1 1 1   13   19   26 o   79.116   2.1028   63.418   3.2933   58.185   4.8931   67.751   4.4529   76.076   3.2159   82.156   2.7100 -6.079666 4.205515 
1 1 1   13   19   27 f   49.642   3.2882   25.980   3.1116   20.707   4.8935   29.559   4.0315   45.129   5.4217   54.156   3.7222 -9.026791 6.576453 
1 1 1   13   19   28 o  120.758   1.7719  146.731   4.2259  144.552   6.4854  148.339   5.5709  119.935   2.7037  121.580   2.2910 -1.644676 3.543852 
1 1 1   13   19   29 o   38.338   4.0689   15.786   2.9336   12.270   4.3780   18.651   3.9521   33.867   6.7019   42.809   4.6160 -8.942261 8.137767 
1 1 1   13   19   30 o   69.340   2.3289   49.042   3.1950   43.976   4.7122   53.353   4.3467   65.932   3.5735   72.748   2.9875 -6.815773 4.657803 
1 1 1   13   19   31 o   76.506   2.1611   59.054   3.2962   59.719   4.8718   58.492   4.4763   76.875   3.1687   76.137   2.9396 0.7382126 4.322253 
1 1 1   13   19   32 o   25.319   5.7660   6.1720   3.1578   9.4132   5.6344   4.6878   3.8128   29.070   8.8767   21.569   7.3615 7.500513 11.53202 
1 1 1   13   19   33 o   29.557   4.8688   9.7181   3.0563   4.7722   4.3894   14.373   4.2581   22.039   7.8640   37.075   5.7426 -15.03662 9.737512 
1 1 1   13   19   34 o   62.282   2.5836   39.462   3.2088   41.623   4.7633   37.666   4.3417   63.809   3.7325   60.755   3.5731 3.053631 5.167108 
1 1 1   13   19   35 o   23.231   5.4120   5.9544   3.1296   8.0553   3.8037   1.5519   5.5062   26.859   7.0078   19.603   8.2493 7.255703 10.82405 
1 1 1   13   19   36 o   59.174   3.8911   37.174   4.3855   36.765   7.3742   37.397   5.4551   58.398   6.3137   59.950   4.5497 -1.552193 7.782197 
1 1 1   13   19   37 o   35.250   5.9837   15.298   4.1200   12.668   7.1517   16.603   5.0404   31.573   10.065   38.928   6.4740 -7.355080 11.96742 
1 1 1   13   19   38 o   40.488   12.888   24.433   11.729   24.433   11.729  ?   ?    40.488   12.888  ?   ?       ?      ? 
1 1 1   13   19   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20    0 o   70.758   4.0110   48.159   5.0615   44.546   5.8986   58.249   9.8568   66.223   4.4957   75.293   6.6440 0.000000 0.000000 
1 1 1   13   20    1 f   78.718   2.0002   62.656   3.1045   58.076   4.7053   66.186   4.1313   76.135   3.0901   81.302   2.5407 -5.167709 4.000491 
1 1 1   13   20    2 o   84.582   2.0180   71.602   3.2921   71.870   5.4332   71.446   4.1383   84.689   3.2078   84.475   2.4495 0.2141266 4.036033 
1 1 1   13   20    3 o   54.809   3.0928   30.214   3.3836   28.453   4.8319   31.908   4.7396   53.232   4.5385   56.387   4.2027 -3.155296 6.185585 
1 1 1   13   20    4 o   58.450   2.7830   35.903   3.0514   28.974   5.0040   40.005   3.8501   53.710   4.6584   63.190   3.0465 -9.480106 5.566085 
1 1 1   13   20    5 o  156.454   1.5893  244.124   4.6051  247.415   8.2809  242.651   5.5408  157.184   2.6341  155.723   1.7791 1.461487 3.178643 
1 1 1   13   20    6 o   98.231   2.0019   98.732   3.4029   92.483   6.6989  100.905   3.9506   96.050   3.4872  100.412   1.9672 -4.362427 4.003805 
1 1 1   13   20    7 o  191.726   1.7241  362.260   5.5894  378.899   11.705  357.344   6.3616  194.471   3.0094  188.980   1.6831 5.491013 3.448126 
1 1 1   13   20    8 o   69.143   2.5003   49.680   2.7521   45.064   6.0367   50.891   3.0921   66.984   4.5060   71.302   2.1683 -4.317993 5.000607 
1 1 1   13   20    9 o  121.331   1.7669  149.634   3.6057  143.320   7.4428  151.571   4.1216  119.587   3.1119  123.075   1.6744 -3.488487 3.533779 
1 1 1   13   20   10 o  123.708   1.7641  151.382   3.5639  156.527   7.8140  150.031   4.0047  124.967   3.1264  122.449   1.6352 2.518616 3.528266 
1 1 1   13   20   11 o  179.000   1.7507  322.162   5.5374  318.171   10.704  323.620   6.4705  178.176   3.0038  179.823   1.7991 -1.646805 3.501379 
1 1 1   13   20   12 o   32.139   4.8378   11.697   2.3591   8.7901   5.7155   12.294   2.5900   29.276   8.9404   35.002   3.6998 -5.726048 9.675690 
1 1 1   13   20   13 o  244.164   1.8833  599.680   7.8687  592.561   15.968  601.962   9.0428  243.086   3.2845  245.241   1.8437 -2.155090 3.766583 
1 1 1   13   20   14 o   51.553   3.4006   27.323   2.9608   25.647   6.0372   27.853   3.3974   50.402   5.9890   52.703   3.2232 -2.301178 6.801278 
1 1 1   13   20   15 o  114.300   1.9751  136.661   4.0078  118.245   7.4166  144.257   4.7631  108.560   3.4159  120.040   1.9839 -11.47952 3.950242 
1 1 1   13   20   16 o   36.421   4.7183   12.955   2.8578   15.186   6.0504   12.315   3.2423   37.865   8.2200   34.978   4.6348 2.886902 9.436612 
1 1 1   13   20   17 f   83.922   2.4819   75.251   3.1244   63.927   7.2662   77.819   3.4606   79.684   4.5594   88.160   1.9627 -8.475906 4.963866 
1 1 1   13   20   18 f   34.989   6.1614   13.941   2.6224   9.1442   9.9085   14.303   2.7194   32.243   11.784   37.734   3.6034 -5.491104 12.32288 
1 1 1   13   20   19 o  134.828   1.9414  181.890   4.0827  182.813   9.4460  181.678   4.5274  134.931   3.5003  134.724   1.6803 0.2072906 3.882705 
1 1 1   13   20   20 o  129.135   1.9175  164.412   3.9083  171.644   8.9879  162.726   4.3402  130.765   3.4367  127.505   1.7020 3.260139 3.835005 
1 1 1   13   20   21 o  169.861   1.7878  291.615   5.9342  277.719   9.3339  301.043   7.6880  166.387   2.8049  173.335   2.2177 -6.948395 3.575670 
1 1 1   13   20   22 o  162.842   1.8778  267.369   6.0442  256.308   9.1756  275.848   8.0334  159.809   2.8708  165.875   2.4215 -6.065460 3.755684 
1 1 1   13   20   23 o   72.894   2.7550   53.592   3.9059   53.079   6.2889   53.915   4.9835   72.551   4.3342   73.237   3.4023 -0.6860199 5.510046 
1 1 1   13   20   24 o   54.241   3.3098   31.594   3.0139   26.255   5.9836   33.409   3.4889   50.811   5.8880   57.672   3.0248 -6.860878 6.619535 
1 1 1   13   20   25 o   58.845   2.9062   34.019   2.8934   36.648   6.0887   33.252   3.2884   60.145   5.0617   57.545   2.8572 2.600063 5.812420 
1 1 1   13   20   26 o   89.239   1.9218   80.604   3.2518   77.915   5.5181   82.035   4.0250   88.029   3.1342   90.449   2.2250 -2.419563 3.843697 
1 1 1   13   20   27 o   71.527   2.4809   51.239   3.3934   52.683   5.7413   50.464   4.2069   72.216   3.9751   70.838   2.9694 1.378807 4.961725 
1 1 1   13   20   28 o   79.508   2.0392   63.290   3.2186   66.339   4.9042   60.983   4.2659   81.156   3.0214   77.860   2.7395 3.295387 4.078461 
1 1 1   13   20   29 o   32.086   4.6944   10.949   2.9125   13.208   4.3244   9.0741   3.9402   35.212   6.3747   28.959   6.8931 6.253222 9.388843 
1 1 1   13   20   30 o   59.583   2.5130   35.990   2.9788   35.563   4.4315   36.342   4.0234   59.220   3.7416   59.946   3.3559 -0.7260513 5.026067 
1 1 1   13   20   31 o   47.467   3.0405   22.993   2.8569   23.010   4.3611   22.980   3.7813   47.413   4.5990   47.521   3.9785 -0.1077461 6.081050 
1 1 1   13   20   32 o   21.503   5.0582   4.1176   2.7197   7.7172   4.1221   1.3425   3.6193   26.361   7.4744   16.644   6.8173 9.717842 10.11644 
1 1 1   13   20   33 o   45.721   3.8012   21.091   3.1835   23.570   5.9439   20.093   3.7698   47.200   6.2965   44.242   4.2604 2.957207 7.602458 
1 1 1   13   20   34 o   30.312   5.1278   11.167   3.1527   6.1896   5.4406   13.684   3.8684   24.445   8.7519   36.179   5.3461 -11.73380 10.25558 
1 1 1   13   20   35 o   29.356   5.7320   10.645   3.5226   6.4780   6.4186   12.441   4.2139   25.154   9.4357   33.558   6.5109 -8.403400 11.46399 
1 1 1   13   20   36 o   23.893   7.0359   3.8993   5.2001   2.3168   6.2450   7.4778   9.3911   20.705   8.7525   27.082   11.018 -6.376860 14.07170 
1 1 1   13   20   37 o   29.798   12.211   10.692   11.617   10.692   11.617  ?   ?    29.798   12.211  ?   ?       ?      ? 
1 1 1   13   20   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21    0 o   16.923   7.3274   2.8216   4.1154   3.0571   4.6964   2.0424   8.5422   15.679   9.1609   18.168   11.439 0.000000 0.000000 
1 1 1   13   21    1 o  184.548   1.6630  341.039   6.0018  340.620   9.5423  341.313   7.7201  184.432   2.5869  184.664   2.0903 -0.2314606 3.325915 
1 1 1   13   21    2 o  214.040   1.6862  458.602   7.2173  447.810   10.144  469.664   10.271  211.490   2.3983  216.591   2.3710 -5.101883 3.372403 
1 1 1   13   21    3 o   85.285   1.8240   72.674   3.0873   74.115   4.6858   71.569   4.1041   86.024   2.7235   84.547   2.4271 1.476906 3.648089 
1 1 1   13   21    4 o  198.286   1.5355  391.473   5.9470  403.170   9.5576  384.083   7.5967  200.670   2.3814  195.902   1.9389 4.767990 3.070922 
1 1 1   13   21    5 f  151.787   1.4630  230.596   4.3231  230.651   6.9640  230.562   5.5143  151.785   2.2940  151.788   1.8164 -0.2914429E-02 2.926085 
1 1 1   13   21    6 o  160.135   1.7011  254.316   4.5828  261.307   9.6258  252.267   5.2114  161.490   2.9803  158.781   1.6411 2.708328 3.402261 
1 1 1   13   21    7 o  149.881   1.7119  221.419   4.2991  231.438   9.1194  218.557   4.8748  151.973   3.0003  147.790   1.6492 4.182434 3.423739 
1 1 1   13   21    8 o   91.338   1.8102   0.0000   0.0000  ?   ?    83.491   3.3067  ?   ?    91.338   1.8102      ?      ? 
1 1 1   13   21    9 o  127.044   1.7845  163.817   3.6841  157.947   7.9902  165.402   4.1517  125.520   3.1828  128.567   1.6146 -3.047272 3.568949 
1 1 1   13   21   10 o  125.305   1.8065  159.758   3.6837  153.001   7.9603  161.599   4.1553  123.531   3.2220  127.079   1.6349 -3.547714 3.613053 
1 1 1   13   21   11 o  165.549   1.7448  273.363   5.0396  276.816   9.9968  272.186   5.8353  166.184   3.0077  164.914   1.7692 1.269897 3.489502 
1 1 1   13   21   12 o   53.515   3.1935   28.396   2.8906   29.542   6.0384   28.055   3.2923   54.130   5.5776   52.899   3.1119 1.231373 6.387003 
1 1 1   13   21   13 f  187.057   1.8302  351.512   6.0983  348.437   11.650  352.672   7.1573  186.413   3.1247  187.701   1.9066 -1.288452 3.660408 
1 1 1   13   21   14 o  106.399   1.9613  112.877   3.2137  114.388   7.5746  112.545   3.5490  106.754   3.5477  106.043   1.6734 0.7108994 3.922527 
1 1 1   13   21   15 o   83.612   2.2189   70.843   2.9109   68.969   6.6290   71.291   3.2401   82.839   4.0011   84.385   1.9198 -1.545906 4.437873 
1 1 1   13   21   16 o   64.180   2.6029   38.619   2.3854   45.440   6.3977   37.517   2.5708   67.155   4.7634   61.206   2.1001 5.948315 5.205821 
1 1 1   13   21   17 o  101.375   2.1109  104.573   3.6560  100.225   7.3770  105.989   4.2093   99.875   3.6931  102.876   2.0458 -3.000702 4.221882 
1 1 1   13   21   18 o   92.299   3.1303   79.318   3.6647   94.374   11.324   77.557   3.8731   96.602   5.8610   87.996   2.2007 8.605995 6.260558 
1 1 1   13   21   19 o   74.706   2.8019   55.693   3.2888   56.751   7.5582   55.446   3.6527   75.023   5.0373   74.389   2.4552 0.6340866 5.603768 
1 1 1   13   21   20 o  195.060   2.0176  387.877   7.2454  365.843   12.921  397.982   8.7505  190.822   3.3857  199.298   2.1953 -8.475723 4.035173 
1 1 1   13   21   21 f   22.019   5.8732   1.8712   3.0085   8.0035   6.7827   0.3692   3.3568   28.696   9.8184   15.343   6.4480 13.35298 11.74644 
1 1 1   13   21   22 o  127.918   2.0826  165.888   4.6670  160.882   9.0964  167.676   5.4372  126.474   3.5961  129.362   2.1016 -2.888397 4.165191 
1 1 1   13   21   23 o   50.648   3.6796   25.889   3.4032   26.242   6.2640   25.741   4.0537   50.758   6.1704   50.538   4.0105 0.2203636 7.359232 
1 1 1   13   21   24 f  102.454   2.0533  106.239   3.7042  103.676   7.1743  107.171   4.3253  101.500   3.5341  103.408   2.0914 -1.908684 4.106583 
1 1 1   13   21   25 o   82.990   2.7862   68.890   3.4256   70.314   8.4795   68.612   3.7448   83.263   5.0920   82.716   2.2636 0.5471649 5.572453 
1 1 1   13   21   26 o   95.281   2.2983   91.509   4.2133   90.926   6.9732   91.844   5.2876   94.955   3.6718   95.607   2.7653 -0.6517639 4.596640 
1 1 1   13   21   27 o   74.111   2.2633   52.882   3.0439   61.267   5.8400   49.754   3.5667   77.857   3.7505   70.365   2.5344 7.491936 4.526546 
1 1 1   13   21   28 o   45.525   3.2056   21.129   2.8164   20.995   4.6233   21.208   3.5514   45.302   5.1028   45.748   3.8814 -0.4466972 6.411273 
1 1 1   13   21   29 o   51.334   2.8763   26.805   2.9422   24.010   4.1313   29.683   4.1913   48.577   4.2523   54.090   3.8744 -5.513718 5.752639 
1 1 1   13   21   30 o   21.610   5.1137   4.7564   2.6261   3.6436   4.0043   5.5963   3.4788   20.300   7.4843   22.920   6.9702 -2.619276 10.22737 
1 1 1   13   21   31 o   17.769   4.9235   2.0412   2.6285   0.3468   3.8361   3.5407   3.6088   15.952   6.8061   19.586   7.1164 -3.633331 9.847089 
1 1 1   13   21   32 o   42.836   3.2120   18.607   2.7322   21.660   4.1528   16.277   3.6281   45.895   4.5242   39.776   4.5606 6.118782 6.423985 
1 1 1   13   21   33 o   36.394   4.9795   17.324   3.2114   8.2212   5.7099   21.535   3.8839   27.051   9.0085   45.738   4.2459 -18.68682 9.958984 
1 1 1   13   21   34 o   37.430   4.9896   16.584   3.4060   11.699   5.6527   19.368   4.2677   31.715   8.6673   43.146   4.9457 -11.43022 9.979108 
1 1 1   13   21   35 o   32.744   7.1272   10.005   5.4005   3.2657   6.5432   24.407   9.5648   21.925   9.0954   43.563   10.976 -21.63744 14.25445 
1 1 1   13   21   36 o   32.192   8.3274   13.900   7.0156   14.710   9.7703   13.038   10.080   32.941   11.735   31.443   11.819 1.498627 16.65485 
1 1 1   13   21   37 o   44.121   11.491   26.743   10.239   26.743   10.239  ?   ?    44.121   11.491  ?   ?       ?      ? 
1 1 1   13   21   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   22    0 o   64.613   4.2592   45.095   4.6927   47.894   5.4508   37.076   9.2240   68.799   3.9893   60.427   7.5265 0.000000 0.000000 
1 1 1   13   22    1 o  133.787   1.5052  179.194   4.0263  179.949   5.6314  178.404   5.7588  134.077   2.1001  133.497   2.1569 0.5803223 3.010425 
1 1 1   13   22    2 o  126.462   1.7330  159.402   4.2696  156.914   5.4329  163.422   6.9044  125.197   2.1697  127.728   2.7028 -2.531540 3.465943 
1 1 1   13   22    3 o  164.513   1.7964  265.491   5.2821  283.463   10.219  258.938   6.1704  168.181   3.0380  160.846   1.9181 7.335083 3.592863 
1 1 1   13   22    4 o   49.212   2.7705   24.617   2.6366   23.033   4.2410   25.615   3.3663   47.880   4.4288   50.545   3.3300 -2.664360 5.541011 
1 1 1   13   22    5 o   67.354   2.2129   45.886   2.8837   43.796   4.6603   47.183   3.6707   66.079   3.5264   68.630   2.6743 -2.551308 4.425741 
1 1 1   13   22    6 o   91.276   2.0105   83.453   3.0453   83.531   6.4780   83.431   3.4503   91.253   3.5495   91.300   1.8895 -0.4760742E-01 4.021072 
1 1 1   13   22    7 o  244.156   1.9029  597.458   8.3915  596.631   15.702  597.789   9.9283  243.941   3.2183  244.370   2.0314 -0.4285278 3.805815 
1 1 1   13   22    8 f   92.277   3.2613   86.760   3.2287   84.256   11.449   86.977   3.3653   91.332   6.2680   93.222   1.8050 -1.890274 6.522695 
1 1 1   13   22    9 o  239.522   1.8613  570.974   7.5567  581.854   15.670  567.678   8.6260  240.885   3.2525  238.158   1.8110 2.727005 3.722686 
1 1 1   13   22   10 f  170.556   1.7415  291.690   4.9353  290.771   10.470  291.952   5.5961  170.307   3.0738  170.805   1.6382 -0.4985962 3.483062 
1 1 1   13   22   11 o  108.040   2.0767  118.509   4.0496  113.484   7.5039  120.574   4.8102  106.346   3.5280  109.734   2.1918 -3.387329 4.153411 
1 1 1   13   22   12 o  180.582   1.7624  323.625   5.4472  332.627   11.160  320.809   6.2413  182.131   3.0637  179.032   1.7431 3.099136 3.524801 
1 1 1   13   22   13 o   96.971   1.9841   93.420   3.0072   95.619   6.9710   92.917   3.3333   97.593   3.5714   96.349   1.7298 1.243736 3.968297 
1 1 1   13   22   14 o   98.079   2.3935   0.0000   0.0000  ?   ?    96.374   4.6951  ?   ?    98.079   2.3935      ?      ? 
1 1 1   13   22   15 o  140.160   1.8948  198.711   4.6173  193.325   9.1141  200.571   5.3554  138.784   3.2836  141.536   1.8919 -2.751663 3.789593 
1 1 1   13   22   16 o   65.514   2.8923   45.788   2.5851   39.637   6.7794   46.835   2.7963   62.641   5.4112   68.387   2.0445 -5.745129 5.784594 
1 1 1   13   22   17 o   48.413   3.3891   19.667   2.3884   29.840   6.5944   18.131   2.5624   54.306   6.0716   42.519   3.0132 11.78681 6.778146 
1 1 1   13   22   18 o  133.566   2.8817  179.132   6.1955  179.888   13.739  178.939   6.9414  133.519   5.1449  133.614   2.5976 -0.9509277E-01 5.763453 
1 1 1   13   22   19 o   67.398   3.5286   46.037   4.6746   45.176   7.2809   46.641   6.0973   66.793   5.4503   68.004   4.4830 -1.211426 7.057180 
1 1 1   13   22   20 o  133.580   2.6123  179.777   6.9674  186.586   9.7046  172.534   10.009  136.222   3.5620  130.938   3.8221 5.284149 5.224633 
1 1 1   13   22   21 o  102.157   2.4832  103.966   4.8835  108.512   8.1684  101.437   6.0921  103.807   3.9344  100.508   3.0307 3.299545 4.966334 
1 1 1   13   22   22 o   20.881   6.0899   1.1791   4.1132   3.5296   6.3200  -0.5480   5.4176   23.393   9.2122   18.370   7.9675 5.023468 12.17975 
1 1 1   13   22   23 o  144.689   2.8136  211.486   6.7759  210.208   14.309  211.856   7.6930  144.085   4.9656  145.294   2.6474 -1.209061 5.627275 
1 1 1   13   22   24 o   57.015   3.8461   33.173   4.3618   31.357   6.3989   34.749   5.9614   55.495   5.7653   58.535   5.0922 -3.039516 7.692117 
1 1 1   13   22   25 o  111.032   1.9166  122.360   3.5164  126.484   7.5803  121.229   3.9694  112.070   3.3820  109.993   1.8044 2.076431 3.833198 
1 1 1   13   22   26 o   64.049   3.3255   39.833   3.5639   45.188   7.6998   38.373   4.0204   66.396   5.7984   61.703   3.2579 4.693211 6.650959 
1 1 1   13   22   27 o  125.706   1.8101  162.162   4.0059  152.028   7.6766  165.955   4.6960  122.775   3.1263  128.636   1.8253 -5.860733 3.620148 
1 1 1   13   22   28 o   46.352   2.7281   21.199   2.4538   24.177   4.0903   19.525   3.0670   48.768   4.1936   43.936   3.4904 4.831966 5.456112 
1 1 1   13   22   29 o   78.333   2.3039   61.497   3.5845   57.596   4.7446   66.683   5.4712   75.496   3.1423   81.169   3.3703 -5.673485 4.607887 
1 1 1   13   22   30 o   36.305   3.8025   14.073   2.6310   12.233   3.9778   15.504   3.5080   33.728   6.1225   38.882   4.5111 -5.153805 7.604913 
1 1 1   13   22   31 o   44.916   3.8365   19.074   3.1262   25.781   6.1517   16.739   3.6298   49.475   6.2170   40.356   4.4973 9.119545 7.673073 
1 1 1   13   22   32 o   17.166   5.2403   0.4102   3.1919  -1.0398   5.5250   1.1366   3.9105   17.516   7.7939   16.815   7.0069 0.7012444 10.48053 
1 1 1   13   22   33 o   28.675   6.3544   9.5826   4.1860   11.738   5.4198   6.3958   6.5902   31.942   8.3794   25.408   9.5550 6.533699 12.70879 
1 1 1   13   22   34 o   31.791   6.8643   12.105   4.9554   16.428   7.1002   8.0001   6.9193   36.739   9.5692   26.843   9.8440 9.895660 13.72854 
1 1 1   13   22   35 o   23.420   7.4375   0.4026   7.3431   3.9923   10.363  -3.2171   10.406   25.209   10.978   21.630   10.037 3.579227 14.87502 
1 1 1   13   22   36 o   18.814   9.0623  -9.5105   10.092  -9.5105   10.092  ?   ?    18.814   9.0623  ?   ?       ?      ? 
1 1 1   13   22   37 o   27.980   11.563   9.6600   10.511   9.6600   10.511  ?   ?    27.980   11.563  ?   ?       ?      ? 
1 1 1   13   22   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   22   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   22   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   22   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23    0 o  161.688   2.0197  261.888   6.5218  275.884   9.3034  248.364   9.1452  165.944   2.8049  157.432   2.9067 0.000000 0.000000 
1 1 1   13   23    1 o  198.712   1.4906  395.289   5.9238  392.152   8.3437  398.477   8.4118  197.917   2.1079  199.507   2.1082 -1.589691 2.981180 
1 1 1   13   23    2 o  198.769   1.6984  391.959   6.5663  380.333   8.3075  411.314   10.719  194.909   2.1311  202.629   2.6450 -7.720169 3.396726 
1 1 1   13   23    3 o   91.512   1.7580   83.660   3.1593   85.002   4.9810   82.757   4.0864   92.111   2.7038   90.913   2.2474 1.198158 3.515904 
1 1 1   13   23    4 o   17.267   4.7598   1.6008   2.4887  -0.8041   3.8815   3.2796   3.2431   15.313   6.6930   19.221   6.7695 -3.908300 9.519553 
1 1 1   13   23    5 o   94.616   1.9635   86.986   3.3855   96.275   6.3918   83.364   3.9913   97.985   3.2616   91.247   2.1871 6.737808 3.927015 
1 1 1   13   23    6 o  102.036   1.9379  105.706   3.2494  101.880   6.9392  106.780   3.6774  100.780   3.4427  103.292   1.7801 -2.511864 3.875733 
1 1 1   13   23    7 o  113.729   1.8692  131.300   3.4895  126.578   7.4641  132.620   3.9474  112.343   3.3220  115.116   1.7145 -2.773308 3.738352 
1 1 1   13   23    8 o  176.271   2.5993  313.376   5.5567  309.938   17.293  313.772   5.8679  175.473   4.9274  177.070   1.6569 -1.597351 5.198546 
1 1 1   13   23    9 o   87.495   2.2258   76.382   3.1315   77.419   6.9746   76.120   3.5046   87.793   3.9722   87.197   2.0096 0.5955124 4.451581 
1 1 1   13   23   10 o  114.186   1.9805  129.824   3.8543  132.336   7.9286  129.046   4.4106  114.836   3.4521  113.535   1.9424 1.300308 3.961082 
1 1 1   13   23   11 o  178.751   1.7629  321.732   5.2227  317.274   11.088  323.003   5.9207  177.855   3.1171  179.647   1.6479 -1.792725 3.525860 
1 1 1   13   23   12 o   88.790   1.7799   0.0000   0.0000  ?   ?    78.917   3.1607  ?   ?    88.790   1.7799      ?      ? 
1 1 1   13   23   13 o  129.790   1.8807  166.536   4.3093  173.818   8.4551  163.980   5.0087  131.609   3.2122  127.971   1.9569 3.638039 3.761360 
1 1 1   13   23   14 o   40.939   4.3887   16.831   2.4126   17.881   6.4882   16.662   2.5989   41.131   8.1776   40.747   3.1891 0.3845444 8.777420 
1 1 1   13   23   15 o  131.114   2.1753  173.536   5.5198  168.041   8.9497  176.909   7.0124  129.375   3.4588  132.854   2.6391 -3.479141 4.350694 
1 1 1   13   23   16 o  120.688   2.1985  148.196   5.0799  138.604   8.3661  153.799   6.3935  117.493   3.5603  123.884   2.5804 -6.391304 4.397057 
1 1 1   13   23   17 o  123.689   2.3973  154.240   5.8696  149.232   8.8828  158.122   7.8201  121.859   3.6447  125.519   3.1151 -3.660576 4.794561 
1 1 1   13   23   18 o  222.862   2.8600  503.986   11.007  492.698   21.955  507.775   12.721  220.778   4.9722  224.946   2.8275 -4.167664 5.719940 
1 1 1   13   23   19 o  122.043   2.3226  149.939   5.4282  148.594   9.0757  150.688   6.7733  121.534   3.7338  122.553   2.7634 -1.019447 4.645188 
1 1 1   13   23   20 o   99.962   2.6973  100.765   5.3484   99.190   8.0622  102.002   7.1478   99.218   4.0629  100.705   3.5489 -1.486557 5.394569 
1 1 1   13   23   21 o   35.690   5.7402   14.337   4.2824   6.4073   6.4902   20.452   5.6991   26.600   9.5554   44.781   6.3633 -18.18126 11.48031 
1 1 1   13   23   22 o   74.877   3.8423   57.304   4.8196   56.170   10.035   57.644   5.4949   74.083   6.7727   75.670   3.6309 -1.586128 7.684568 
1 1 1   13   23   23 o   51.645   4.1449   25.579   4.1209   33.336   7.1092   21.654   5.0573   57.134   6.2215   46.156   5.4785 10.97793 8.289829 
1 1 1   13   23   24 o   55.833   4.0327   30.678   4.2578   35.254   7.5460   28.540   5.1571   58.629   6.4353   53.037   4.8618 5.592377 8.065384 
1 1 1   13   23   25 o   24.144   6.4325   4.8362   4.2656   3.1824   6.5638   6.0453   5.6123   23.116   9.2883   25.173   8.9013 -2.056852 12.86491 
1 1 1   13   23   26 o   84.429   2.6703   72.347   4.4928   65.520   6.3652   79.125   6.3424   80.398   3.9586   88.459   3.5850 -8.060921 5.340615 
1 1 1   13   23   27 o   31.187   6.1298   10.747   4.0268   8.3508   5.7524   13.050   5.6389   27.979   9.0378   34.396   8.2836 -6.416521 12.25968 
1 1 1   13   23   28 o   75.319   2.8726   57.600   4.3223   61.383   6.2664   54.166   5.9697   77.682   4.0334   72.955   4.0913 4.727036 5.745166 
1 1 1   13   23   29 o   31.294   5.0192   11.641   2.8074   7.9850   5.6167   12.859   3.2413   27.172   8.9348   35.417   4.5759 -8.245094 10.03837 
1 1 1   13   23   30 o   27.994   5.0101   8.7793   2.5051   7.4426   5.4902   9.1308   2.8152   26.230   8.8336   29.758   4.7302 -3.527708 10.02029 
1 1 1   13   23   31 o   28.392   6.6275   8.2403   4.6488   14.011   6.9624   3.5983   6.2447   34.401   9.7012   22.383   9.0323 12.01864 13.25504 
1 1 1   13   23   32 f   67.394   3.5348   47.522   4.6477   48.792   6.0059   45.626   7.3381   68.827   4.3630   65.960   5.5625 2.867355 7.069511 
1 1 1   13   23   33 o   23.311   5.7670   3.5281   4.2707   11.241   5.6604  -6.6653   6.5072   30.889   8.7589   15.733   7.5044 15.15646 11.53405 
1 1 1   13   23   34 o   45.940   6.7631   25.339   5.8036   26.587   10.057   24.715   7.1064   45.016   11.201   46.864   7.5820 -1.847954 13.52627 
1 1 1   13   23   35 o   37.845   8.4581   20.134   7.4920   14.021   10.720   25.971   10.475   32.167   12.163   43.523   11.756 -11.35543 16.91614 
1 1 1   13   23   36 o   21.567   10.025  -2.4157   10.438  -2.4157   10.438  ?   ?    21.567   10.025  ?   ?       ?      ? 
1 1 1   13   23   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24    0 o  218.254   2.1824  477.400   9.5118  480.979   13.177  473.505   13.745  219.119   3.0081  217.389   3.1628 0.000000 0.000000 
1 1 1   13   24    1 o   98.113   1.6875   96.424   3.3108   97.765   4.6631   95.061   4.7014   98.803   2.3598   97.424   2.4128 1.378990 3.374994 
1 1 1   13   24    2 o  142.258   1.6781  203.044   4.6477  204.295   5.9387  201.065   7.4660  142.849   2.0787  141.666   2.6351 1.183548 3.356255 
1 1 1   13   24    3 o  106.330   1.6480  112.231   3.4496  118.700   5.4416  107.884   4.4603  108.858   2.4994  103.803   2.1485 5.055374 3.295902 
1 1 1   13   24    4 o   87.966   1.8011   78.613   3.1138   70.418   4.7145   84.953   4.1471   83.825   2.8121   92.106   2.2513 -8.281357 3.602266 
1 1 1   13   24    5 o   20.756   5.0107   3.9414   2.4738   4.6421   3.8431   3.4457   3.2326   22.041   7.3907   19.472   6.7681 2.569340 10.02141 
1 1 1   13   24    6 o   96.151   1.6380   94.189   3.0095   86.955   4.9594   98.405   3.7864   93.155   2.6619   99.148   1.9095 -5.992195 3.275915 
1 1 1   13   24    7 f   95.121   3.1668   85.457   3.3720   97.956   11.886   84.363   3.5165   98.444   6.0370   91.799   1.9153 6.644272 6.333580 
1 1 1   13   24    8 o   44.445   5.8027   20.324   2.7558   20.781   9.8240   20.285   2.8711   43.921   11.158   44.969   3.1923 -1.048061 11.60547 
1 1 1   13   24    9 o  177.881   1.7566  319.065   5.2318  313.316   10.937  320.771   5.9577  176.740   3.0941  179.022   1.6639 -2.282761 3.513181 
1 1 1   13   24   10 o   47.903   3.5815   22.932   2.6754   23.477   6.2112   22.808   2.9646   48.125   6.4533   47.682   3.1087 0.4431076 7.163019 
1 1 1   13   24   11 o   69.245   2.7198   47.208   3.0798   49.917   6.7712   46.502   3.4582   70.374   4.8109   68.117   2.5384 2.256607 5.439525 
1 1 1   13   24   12 f   92.133   2.2063   90.275   3.0540   77.527   7.1109   93.159   3.3818   87.799   4.0495   96.467   1.7528 -8.668434 4.412611 
1 1 1   13   24   13 o   57.008   3.3450   37.553   2.5156   26.585   6.4813   39.498   2.7296   51.218   6.3272   62.798   2.1733 -11.57959 6.690058 
1 1 1   13   24   14 o   31.003   5.9518   10.232   3.7206   9.3783   6.1266   10.731   4.6831   30.154   9.2661   31.853   7.4721 -1.698883 11.90352 
1 1 1   13   24   15 o   57.635   3.6442   33.473   4.0798   33.731   6.6186   33.316   5.1813   57.752   5.7302   57.519   4.5040 0.2328911 7.288442 
1 1 1   13   24   16 o  149.456   2.1968  224.339   6.4826  223.834   9.9908  224.707   8.5194  149.262   3.3467  149.650   2.8465 -0.3870087 4.393511 
1 1 1   13   24   17 o   20.817   5.9085   1.1693   3.7556   5.2040   6.1614  -1.2160   4.7373   25.017   9.2722   16.617   7.3257 8.399935 11.81696 
1 1 1   13   24   18 o   30.482   5.3321   10.887   3.7115   1.3718   6.3693   15.779   4.5670   21.529   8.9551   39.434   5.7906 -17.90511 10.66417 
1 1 1   13   24   19 o  118.860   2.3331  141.278   5.2366  144.212   9.0852  139.818   6.4081  119.682   3.7956  118.039   2.7144 1.642677 4.666296 
1 1 1   13   24   20 o   62.403   4.5078   39.999   5.0610   39.077   9.4497   40.370   5.9930   61.621   7.6676   63.186   4.7423 -1.565742 9.015673 
1 1 1   13   24   21 o   66.533   3.5920   48.425   4.3618   34.366   7.1766   56.660   5.4927   58.053   6.1811   75.014   3.6611 -16.96128 7.184027 
1 1 1   13   24   22 o  106.394   2.4580  115.781   5.0198  107.104   8.1884  121.006   6.3538  103.040   3.9734  109.747   2.8947 -6.707397 4.916033 
1 1 1   13   24   23 o   85.202   2.8928   73.855   4.7086   71.625   7.8650   75.101   5.8785   84.057   4.6784   86.348   3.4040 -2.290634 5.785697 
1 1 1   13   24   24 o   62.280   3.7437   40.883   4.4973   33.052   6.8940   46.685   5.9337   56.715   6.0777   67.844   4.3730 -11.12947 7.487460 
1 1 1   13   24   25 o   37.737   5.8746   15.446   4.2252   16.343   6.8256   14.889   5.3798   38.382   9.0319   37.091   7.5145 1.291458 11.74916 
1 1 1   13   24   26 o  140.633   2.5007  199.391   6.6615  202.190   11.459  197.961   8.1872  141.120   4.0599  140.146   2.9209 0.9740906 5.001475 
1 1 1   13   24   27 o   34.171   5.7986   12.860   3.9099   14.519   5.7830   11.463   5.3064   36.211   8.1780   32.131   8.2229 4.079628 11.59723 
1 1 1   13   24   28 o   57.643   4.2233   34.241   4.7545   32.929   6.0545   36.351   7.6792   56.442   5.3635   58.843   6.5251 -2.401546 8.446522 
1 1 1   13   24   29 o   29.916   6.4032   9.8310   4.1459   7.7521   5.4057   12.801   6.4608   26.600   8.7653   33.232   9.3368 -6.632025 12.80648 
1 1 1   13   24   30 o   30.997   6.4320   10.958   4.2419   9.4864   5.7035   12.779   6.3456   28.867   8.9547   33.128   9.2356 -4.260864 12.86396 
1 1 1   13   24   31 o   36.326   5.9468   14.769   4.1645   13.126   5.3228   17.362   6.6868   33.954   7.9669   38.699   8.8311 -4.744900 11.89368 
1 1 1   13   24   32 o   52.757   4.3700   29.397   4.5611   27.833   5.9665   31.596   7.0749   51.271   5.8186   54.243   6.5216 -2.971771 8.739987 
1 1 1   13   24   33 o   18.483   5.7566  -3.4716   4.7627 -13.4790   7.1390   4.5547   6.3934   14.078   6.9491   22.888   9.1794 -8.810357 11.51313 
1 1 1   13   24   34 o   46.887   7.6780   29.468   7.2417   23.003   11.163   34.166   9.5160   39.988   12.552   53.786   8.8461 -13.79820 15.35609 
1 1 1   13   24   35 o   25.113   7.1696   3.7445   6.2518  -5.0429   8.6463   13.372   9.0504   18.811   8.8481   31.416   11.284 -12.60469 14.33924 
1 1 1   13   24   36 o   29.787   11.707   12.644   10.189   12.644   10.189  ?   ?    29.787   11.707  ?   ?       ?      ? 
1 1 1   13   24   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   25    0 o   83.535   2.6565   70.251   4.4014   69.275   5.9477   71.432   6.5441   82.919   3.6011   84.152   3.9063 0.000000 0.000000 
1 1 1   13   25    1 o  127.617   1.5807  163.546   4.0235  173.064   5.6068  153.440   5.7771  131.464   2.1324  123.770   2.3338 7.694618 3.161327 
1 1 1   13   25    2 o  109.601   1.5986  120.350   3.5021  125.233   4.9563  115.481   4.9493  111.825   2.2161  107.376   2.3046 4.448555 3.197246 
1 1 1   13   25    3 o  118.306   1.5716  140.184   3.6761  140.117   5.6397  140.232   4.8474  118.269   2.3843  118.344   2.0480 -0.7552338E-01 3.143101 
1 1 1   13   25    4 o  112.711   1.6668  127.535   3.6908  125.745   5.7678  128.777   4.8029  112.021   2.5744  113.401   2.1177 -1.379868 3.333512 
1 1 1   13   25    5 o  179.082   1.5261  321.812   5.3661  317.782   8.4063  324.584   6.9711  178.108   2.3599  180.056   1.9358 -1.947586 3.052284 
1 1 1   13   25    6 o  104.140   1.6126  106.838   3.1049  113.316   5.6608  104.049   3.7134  106.329   2.6619  101.950   1.8212 4.378616 3.225288 
1 1 1   13   25    7 o  181.389   1.7813  328.960   5.4243  331.097   11.367  328.330   6.1724  181.667   3.1286  181.112   1.7040 0.5552216 3.562580 
1 1 1   13   25    8 o  148.377   2.7770  226.644   4.9747  214.648   15.381  228.045   5.2573  145.820   5.2739  150.934   1.7416 -5.113388 5.554037 
1 1 1   13   25    9 o  104.554   3.0136  109.215   4.2428  111.083   11.779  108.937   4.5480  104.821   5.6188  104.287   2.1805 0.5346985 6.027100 
1 1 1   13   25   10 f  174.598   1.8108  315.650   5.5905  283.623   10.524  328.241   6.5985  168.126   3.1298  181.070   1.8221 -12.94409 3.621527 
1 1 1   13   25   11 o   59.954   3.0349   36.232   2.5535   36.066   6.7146   36.260   2.7609   59.744   5.6195   60.164   2.2945 -0.4201889 6.069894 
1 1 1   13   25   12 o  167.561   1.8011  284.725   4.8405  275.691   10.695  287.052   5.4283  165.765   3.2260  169.357   1.6026 -3.591660 3.602172 
1 1 1   13   25   13 o   71.158   3.2233   50.189   4.5388   56.493   7.0727   45.775   5.9181   74.878   4.7228   67.437   4.3879 7.441368 6.446600 
1 1 1   13   25   14 o   46.649   4.4442   22.193   4.0397   21.715   6.4467   22.502   5.1837   46.148   6.9848   47.151   5.4970 -1.002663 8.888437 
1 1 1   13   25   15 o   67.718   3.6852   46.184   4.9143   58.148   7.2406   35.965   6.6916   75.877   4.7713   59.560   5.6176 16.31749 7.370362 
1 1 1   13   25   16 o   32.270   5.9483   11.391   3.8475   9.3423   6.2722   12.628   4.8717   30.027   9.4058   34.512   7.2843 -4.484941 11.89669 
1 1 1   13   25   17 o   93.469   3.5511   88.667   5.4454   87.820   11.712   88.901   6.1507   92.879   6.3049   94.060   3.2696 -1.180779 7.102239 
1 1 1   13   25   18 o   97.854   3.4895   0.0000   0.0000  ?   ?    96.319   6.8292  ?   ?    97.854   3.4895      ?      ? 
1 1 1   13   25   19 o   39.980   7.4673   17.100   5.8947   19.024   9.7736   16.001   7.3902   41.577   11.412   38.383   9.6336 3.193283 14.93468 
1 1 1   13   25   20 o   67.758   3.4573   47.869   4.4159   42.026   7.3637   51.151   5.5182   64.275   5.7283   71.240   3.8730 -6.964233 6.914694 
1 1 1   13   25   21 o   61.693   3.5515   38.643   4.1723   38.482   7.0634   38.730   5.1707   61.459   5.7465   61.927   4.1748 -0.4682007 7.102902 
1 1 1   13   25   22 o   65.296   3.5321   42.690   4.4351   45.608   7.4697   41.102   5.5117   66.864   5.5857   63.727   4.3245 3.136559 7.064104 
1 1 1   13   25   23 o   17.699   5.4345  -1.7405   3.4525   2.7075   6.0138  -3.9272   4.2166   21.959   8.8628   13.439   6.2917 8.520724 10.86901 
1 1 1   13   25   24 o   23.300   6.3226   4.3417   4.1217   3.3190   6.4175   5.0598   5.3774   22.935   9.1973   23.664   8.6782 -0.7283726 12.64522 
1 1 1   13   25   25 o   50.172   4.3181   26.729   4.0418   23.975   6.8995   28.169   4.9871   47.818   7.2143   52.526   4.7473 -4.707253 8.636137 
1 1 1   13   25   26 o   43.318   6.2593   20.473   4.3001   20.888   9.7244   20.372   4.7944   42.175   11.298   44.461   5.3916 -2.286041 12.51870 
1 1 1   13   25   27 o   32.028   5.6073   11.761   4.0868   3.6922   6.2254   17.872   5.4177   22.802   9.0911   41.253   6.5665 -18.45048 11.21461 
1 1 1   13   25   28 o   56.128   4.0153   32.950   4.4360   33.095   5.7982   32.746   6.8886   56.499   5.1313   55.757   6.1774 0.7419205 8.030553 
1 1 1   13   25   29 o   26.268   6.3506   7.2733   4.2080   10.246   5.7248   3.7801   6.2063   29.936   8.9092   22.601   9.0524 7.334869 12.70119 
1 1 1   13   25   30 o   33.049   6.0145   11.473   4.0767   6.9282   5.1447   19.143   6.6832   25.217   8.5511   40.881   8.4602 -15.66432 12.02899 
1 1 1   13   25   31 o   44.797   5.1777   21.219   4.3820   14.443   5.6669   31.295   6.9106   35.477   8.1529   54.118   6.3848 -18.64016 10.35545 
1 1 1   13   25   32 o   22.133   6.4541   1.9460   4.8429   7.7413   7.3563  -2.4870   6.4338   26.595   10.070   17.671   8.0756 8.924198 12.90822 
1 1 1   13   25   33 o   76.602   4.7485   57.392   6.2859   80.935   13.417   50.772   7.1151   84.021   7.9845   69.184   5.1422 14.83691 9.497090 
1 1 1   13   25   34 o   40.667   8.2488   23.501   7.1417   20.392   11.425   25.495   9.1494   37.065   12.739   44.269   10.482 -7.204319 16.49760 
1 1 1   13   25   35 o   65.581   8.9516   52.763   11.741   52.763   11.741  ?   ?    65.581   8.9516  ?   ?       ?      ? 
1 1 1   13   25   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   25   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   25   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   25   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   26    0 o  139.654   2.1571  195.556   6.0078  194.671   8.2444  196.559   8.7727  139.328   2.9616  139.979   3.1371 0.000000 0.000000 
1 1 1   13   26    1 o  125.237   1.5977  157.375   3.9928  168.923   5.6345  145.725   5.6590  129.868   2.1693  120.605   2.3461 9.262611 3.195316 
1 1 1   13   26    2 o  134.941   1.6799  183.560   4.4765  174.788   6.8057  190.249   5.9430  132.059   2.5768  137.823   2.1560 -5.763199 3.359795 
1 1 1   13   26    3 o  182.469   1.5960  333.047   5.7803  337.387   8.7553  329.693   7.6960  183.503   2.3856  181.436   2.1209 2.067459 3.192039 
1 1 1   13   26    4 o   71.687   2.1475   52.115   3.0327   47.783   4.5924   55.465   4.0385   68.993   3.3282   74.381   2.7148 -5.387100 4.294963 
1 1 1   13   26    5 o   61.331   2.3707   38.820   2.8054   33.061   4.3987   42.769   3.6424   57.352   3.8348   65.310   2.7886 -7.957928 4.741492 
1 1 1   13   26    6 o  105.502   1.7470  111.415   3.6730  113.015   5.4473  110.081   4.9737  106.187   2.5649  104.817   2.3726 1.369995 3.494001 
1 1 1   13   26    7 o   70.866   2.5164   48.275   2.9331   54.297   6.4919   46.731   3.2879   73.440   4.4198   68.292   2.4072 5.148277 5.032872 
1 1 1   13   26    8 o  215.122   2.6692  452.315   7.4010  481.759   21.879  448.511   7.8647  218.584   5.0046  211.660   1.8579 6.924500 5.338346 
1 1 1   13   26    9 o   81.808   2.4391   71.740   3.0025   60.337   6.9364   74.369   3.3307   77.429   4.4792   86.186   1.9323 -8.757141 4.878235 
1 1 1   13   26   10 o  201.430   1.9540  406.862   7.4351  406.360   12.824  407.116   9.1254  201.255   3.1860  201.605   2.2632 -0.3499908 3.908025 
1 1 1   13   26   11 o   77.834   2.3962   57.048   2.8584   66.861   7.0135   55.094   3.1301   81.501   4.3027   74.166   2.1102 7.334389 4.792310 
1 1 1   13   26   12 o   48.880   4.1779   23.855   3.9853   25.943   6.4890   22.591   5.0500   50.508   6.4238   47.253   5.3436 3.254597 8.355757 
1 1 1   13   26   13 o   58.621   3.6325   34.985   4.0749   33.970   6.7826   35.559   5.0973   57.850   5.8623   59.392   4.2913 -1.542389 7.265062 
1 1 1   13   26   14 o   99.353   2.4850  100.532   4.6752   95.102   7.9063  103.451   5.7974   97.173   4.0682  101.532   2.8549 -4.359283 4.969984 
1 1 1   13   26   15 o   54.972   3.9218   30.330   4.1942   31.926   6.8435   29.369   5.3079   56.040   6.1059   53.903   4.9235 2.137150 7.843681 
1 1 1   13   26   16 o  116.956   2.5067  138.350   5.8195  130.462   8.6275  144.936   7.8829  113.831   3.7896  120.082   3.2823 -6.250244 5.013443 
1 1 1   13   26   17 o   41.100   6.6291   0.0000   0.0000  ?   ?    17.259   5.4491  ?   ?    41.100   6.6291      ?      ? 
1 1 1   13   26   18 o  150.762   2.2641  228.504   6.6979  228.374   10.542  228.592   8.6736  150.650   3.4988  150.874   2.8744 -0.2243958 4.528134 
1 1 1   13   26   19 o   40.118   6.0509   17.265   4.6870   17.880   7.0161   16.770   6.2986   40.690   8.8677   39.547   8.2351 1.143227 12.10175 
1 1 1   13   26   20 o  101.339   2.5656  104.234   4.9418  101.066   8.3461  105.944   6.1323  100.019   4.1723  102.659   2.9867 -2.640579 5.131129 
1 1 1   13   26   21 o   68.720   3.2714   49.257   4.3220   42.203   6.8421   53.941   5.5750   64.353   5.3161   73.087   3.8140 -8.733765 6.542719 
1 1 1   13   26   22 o   49.646   4.5515   25.367   4.4582   26.030   6.9281   24.899   5.8242   50.074   6.9178   49.218   5.9167 0.8561516 9.102966 
1 1 1   13   26   23 o   36.888   5.8803   14.836   4.2043   15.875   6.4141   14.054   5.5670   37.927   8.6451   35.849   7.9733 2.077698 11.76062 
1 1 1   13   26   24 o   54.929   3.9367   32.035   4.0166   28.178   6.8768   34.032   4.9484   52.019   6.6100   57.839   4.2778 -5.819981 7.873430 
1 1 1   13   26   25 o   93.551   2.6850   90.207   4.8123   83.850   7.8875   93.976   6.0738   90.666   4.3497   96.436   3.1491 -5.769943 5.369990 
1 1 1   13   26   26 o   50.082   4.3344   27.472   3.9727   22.550   6.8113   30.010   4.8907   46.029   7.3989   54.136   4.5171 -8.106800 8.668805 
1 1 1   13   26   27 f   60.144   3.5984   39.008   4.0202   32.807   6.7745   42.379   4.9948   55.861   6.0638   64.427   3.8764 -8.566021 7.196897 
1 1 1   13   26   28 o   30.079   8.2086   0.0000   0.0000  ?   ?    10.266   5.0745  ?   ?    30.079   8.2086      ?      ? 
1 1 1   13   26   29 o   65.330   3.4454   43.235   4.4444   37.328   5.7603   51.924   6.9864   59.987   4.8013   70.673   4.9428 -10.68616 6.890812 
1 1 1   13   26   30 o   74.199   3.7517   57.235   5.5484   62.706   8.2668   52.750   7.4847   77.382   5.3415   71.017   5.2697 6.365623 7.503459 
1 1 1   13   26   31 o   27.265   6.7894   8.4205   4.6429   10.643   6.7716   6.4489   6.3783   29.663   9.8104   24.867   9.3882 4.796848 13.57878 
1 1 1   13   26   32 o   34.096   6.5379   14.373   4.5781   13.198   6.3913   15.611   6.5610   32.594   9.3281   35.599   9.1631 -3.004940 13.07574 
1 1 1   13   26   33 o   36.742   8.3857   18.573   6.8729   21.086   11.110   17.016   8.7475   38.016   12.566   35.468   11.107 2.548424 16.77147 
1 1 1   13   26   34 o   25.344   7.2685   6.3701   5.9784   1.8208   8.4475   10.935   8.4619   21.894   9.7001   28.794   10.827 -6.900518 14.53699 
1 1 1   13   26   35 o   30.377   11.668   13.922   9.9924   13.922   9.9924  ?   ?    30.377   11.668  ?   ?       ?      ? 
1 1 1   13   26   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   26   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   26   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   27    0 o  146.234   2.2150  214.007   6.4367  210.018   8.6291  219.011   9.6644  144.720   2.9841  147.748   3.2741 0.000000 0.000000 
1 1 1   13   27    1 o  187.962   1.6841  355.261   6.2147  360.971   8.0889  347.034   9.7089  189.848   2.1304  186.076   2.6089 3.771805 3.368178 
1 1 1   13   27    2 o  127.014   1.5732  161.584   3.9960  164.309   5.6716  158.898   5.6310  128.078   2.2141  125.950   2.2354 2.128578 3.146346 
1 1 1   13   27    3 o  113.877   1.6149  129.846   3.6761  135.924   5.2544  124.019   5.1448  116.489   2.2553  111.266   2.3120 5.223091 3.229807 
1 1 1   13   27    4 o  127.584   1.6023  161.847   4.0230  169.593   6.3422  156.632   5.2039  130.103   2.4374  125.065   2.0805 5.037567 3.204552 
1 1 1   13   27    5 o   53.091   2.8749   27.777   3.0207   33.847   4.6404   23.313   3.9794   58.030   3.9982   48.152   4.1320 9.877762 5.749761 
1 1 1   13   27    6 o   78.033   2.0349   60.549   3.1168   63.612   4.9574   58.547   4.0080   79.634   3.1126   76.432   2.6219 3.201767 4.069772 
1 1 1   13   27    7 o  217.593   1.8550  467.937   6.7529  486.651   14.335  462.600   7.6554  220.217   3.2548  214.969   1.7806 5.248108 3.710026 
1 1 1   13   27    8 o  139.016   2.8400  187.528   5.0264  203.419   15.133  185.558   5.3289  141.906   5.3322  136.126   1.9573 5.779114 5.680081 
1 1 1   13   27    9 o  191.419   1.9264  369.135   6.8914  362.864   12.089  372.154   8.3878  190.107   3.1795  192.731   2.1760 -2.624084 3.852839 
1 1 1   13   27   10 o  120.377   1.9860  143.725   3.9051  148.322   8.5513  142.513   4.3896  121.462   3.5201  119.291   1.8399 2.170418 3.971965 
1 1 1   13   27   11 o   86.967   3.3021   0.0000   0.0000  ?   ?    75.994   5.7435  ?   ?    86.967   3.3021      ?      ? 
1 1 1   13   27   12 o  119.774   2.1952  143.375   5.0445  146.460   8.4624  141.674   6.2829  120.700   3.5055  118.848   2.6432 1.852654 4.390376 
1 1 1   13   27   13 o   98.568   2.5210   99.475   4.7502   91.374   7.8052  104.241   5.9865   95.233   4.0980  101.902   2.9374 -6.668739 5.041975 
1 1 1   13   27   14 o  141.143   3.0357  202.595   6.5734  198.368   15.408  203.535   7.2680  139.840   5.5093  142.446   2.5511 -2.605957 6.071329 
1 1 1   13   27   15 f  143.010   2.6079  209.461   6.8434  196.722   12.256  215.232   8.2491  139.598   4.3897  146.422   2.8169 -6.824875 5.215798 
1 1 1   13   27   16 o  177.057   2.1532  315.004   7.5270  314.673   11.606  315.244   9.8887  176.910   3.2801  177.203   2.7902 -0.2928619 4.306350 
1 1 1   13   27   17 o  105.754   3.3851  112.234   5.5869  114.734   12.941  111.662   6.1939  106.078   6.0997  105.430   2.9374 0.6471024 6.770165 
1 1 1   13   27   18 o   59.282   4.1145   36.484   4.7789   29.412   6.9539   42.814   6.5786   53.600   6.4868   64.964   5.0632 -11.36432 8.228940 
1 1 1   13   27   19 o   41.371   5.5768   18.445   4.4540   15.515   6.6632   20.811   5.9886   37.740   8.9515   45.001   6.6538 -7.261299 11.15360 
1 1 1   13   27   20 o   77.842   2.9969   59.369   4.4788   68.476   7.6842   54.683   5.5118   82.106   4.6794   73.578   3.7456 8.528221 5.993844 
1 1 1   13   27   21 o   20.384   5.9292  -0.3371   4.0782   5.8016   6.4932  -4.3361   5.2408   25.547   9.5087   15.220   7.0858 10.32781 11.85848 
1 1 1   13   27   22 o   85.746   2.9646   74.988   4.9690   73.179   7.8549   76.195   6.4159   84.733   4.6351   86.760   3.6975 -2.026672 5.929212 
1 1 1   13   27   23 o   70.721   3.3698   53.000   4.4659   45.143   7.4497   57.407   5.5796   66.175   5.6288   75.266   3.7066 -9.090240 6.739570 
1 1 1   13   27   24 o   53.589   3.9769   28.126   3.9615   34.014   7.3248   25.692   4.7098   57.079   6.4164   50.099   4.7004 6.979401 7.953887 
1 1 1   13   27   25 o   19.460   5.9095   0.9017   3.9511  -8.5784   9.0506   3.1338   4.3916   18.904   8.9453   20.016   7.7247 -1.112278 11.81901 
1 1 1   13   27   26 o   67.713   3.3920   47.445   4.4800   46.729   7.1340   47.912   5.7567   67.048   5.3201   68.379   4.2094 -1.330879 6.784013 
1 1 1   13   27   27 o   83.308   3.2350   71.172   5.3766   66.278   7.3043   76.959   7.9433   80.209   4.5533   86.407   4.5964 -6.197655 6.469902 
1 1 1   13   27   28 o  125.801   2.3490  161.662   5.8373  157.157   8.9114  165.048   7.7254  124.074   3.5912  127.527   3.0289 -3.453568 4.697966 
1 1 1   13   27   29 o   81.441   3.7027   72.111   5.3160   62.889   9.8784   75.870   6.3072   76.725   6.4375   86.157   3.6603 -9.431473 7.405331 
1 1 1   13   27   30 o   75.194   4.2454   60.656   6.0138   60.295   10.336   60.841   7.3942   74.150   6.9696   76.238   4.8494 -2.087341 8.490766 
1 1 1   13   27   31 o   28.048   6.3695   8.9257   4.4432   3.5635   6.2030   14.576   6.3674   21.669   8.9086   34.427   9.1060 -12.75791 12.73898 
1 1 1   13   27   32 o   37.395   6.5681   18.912   5.6904   26.782   7.3207   6.8996   9.0450   48.591   7.5329   26.198   10.762 22.39321 13.13620 
1 1 1   13   27   33 o   20.548   6.7250  -2.1722   6.4898  -1.7385   9.8887  -2.5003   8.6013   21.324   9.8526   19.772   9.1559 1.551929 13.45005 
1 1 1   13   27   34 o   25.826   7.6063   7.8098   6.5591   5.8451   9.8551   9.3722   8.7882   24.752   10.741   26.899   10.773 -2.146694 15.21267 
1 1 1   13   27   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   27   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   27   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   27   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   28    0 o   39.938   6.1184   19.266   4.0862   26.715   5.7425   11.624   5.8158   50.568   5.8088   29.308   10.770 0.000000 0.000000 
1 1 1   13   28    1 o  123.767   1.7997  151.539   4.3029  146.158   5.3803  161.089   7.1677  120.791   2.2271  126.743   2.8277 -5.952293 3.599403 
1 1 1   13   28    2 o   37.454   3.6131   14.156   2.7059   14.282   3.8760   14.037   3.7791   37.613   5.1525   37.296   5.0664 0.3170700 7.226149 
1 1 1   13   28    3 o   96.182   1.7492   92.140   3.3517   99.216   5.0183   86.441   4.5033   99.491   2.5220   92.873   2.4245 6.617508 3.498358 
1 1 1   13   28    4 o   17.620   4.8906   1.5081   2.6501  -0.8535   3.9344   3.4694   3.5856   15.335   6.7203   19.906   7.1071 -4.570712 9.781233 
1 1 1   13   28    5 o   93.498   1.8917   87.362   3.5249   91.214   5.2520   84.206   4.7550   95.358   2.7538   91.638   2.5944 3.720535 3.783467 
1 1 1   13   28    6 o   61.313   2.4743   37.974   2.9806   36.766   4.6333   38.827   3.8930   60.445   3.8327   62.181   3.1304 -1.735447 4.948586 
1 1 1   13   28    7 o  107.244   1.6237  113.789   3.2908  119.800   5.7425  110.849   4.0156  109.288   2.6273  105.201   1.9085 4.086739 3.247304 
1 1 1   13   28    8 o  198.019   1.7964  402.425   6.1100  375.168   12.144  411.665   7.0701  193.277   3.1415  202.761   1.7435 -9.484207 3.592877 
1 1 1   13   28    9 o   15.211   4.7699  -1.1886   2.8446  -8.2177   5.9078   0.9329   3.2456   14.631   7.0197   15.791   6.4598 -1.159486 9.539709 
1 1 1   13   28   10 f  224.700   2.0505  503.349   8.7781  517.943   14.982  495.720   10.832  227.041   3.2993  222.358   2.4358 4.683395 4.101047 
1 1 1   13   28   11 o   39.367   5.2648   15.014   3.9624   22.437   6.6186   10.868   4.9468   46.833   7.0661   31.900   7.8065 14.93350 10.52958 
1 1 1   13   28   12 o   94.330   2.6507   90.661   4.9259   82.014   7.4199   97.476   6.5867   90.195   4.1132   98.466   3.3447 -8.270134 5.301479 
1 1 1   13   28   13 o  118.653   2.7884  139.394   5.9755  147.648   11.333  136.215   7.0325  120.856   4.6887  116.450   3.0196 4.406898 5.576842 
1 1 1   13   28   14 o   92.687   2.7298   87.579   4.9785   79.848   7.5518   93.523   6.6210   88.953   4.2448   96.420   3.4334 -7.467056 5.459569 
1 1 1   13   28   15 o   29.771   6.2346   8.4847   3.7486   12.421   6.8211   6.7813   4.4869   33.938   9.6125   25.605   7.9423 8.332289 12.46915 
1 1 1   13   28   16 o  101.263   3.5006  100.671   5.5130  109.239   13.011   98.796   6.0864  103.388   6.2923   99.137   3.0697 4.251053 7.001145 
1 1 1   13   28   17 o   91.972   2.7094   86.513   4.8146   80.501   7.7445   90.300   6.1467   89.218   4.3402   94.727   3.2444 -5.509003 5.418854 
1 1 1   13   28   18 o   69.923   3.1845   48.229   4.3217   55.014   7.2010   44.409   5.4028   73.578   4.8935   66.268   4.0765 7.309418 6.368958 
1 1 1   13   28   19 o   65.443   3.4567   44.617   4.2690   40.430   7.1664   46.920   5.3149   62.791   5.7066   68.094   3.9026 -5.303192 6.913410 
1 1 1   13   28   20 o   24.678   6.1472   5.7328   4.0169   1.3961   6.3926   8.5622   5.1636   21.202   8.9037   28.154   8.4780 -6.952877 12.29435 
1 1 1   13   28   21 o   20.167   5.8333   0.9653   3.7964   4.8008   6.0024  -1.5920   4.9012   23.935   9.0865   16.399   7.3174 7.535479 11.66661 
1 1 1   13   28   22 o   18.690   5.7020   0.2221   3.7949  -0.8406   6.2571   0.8404   4.7730   19.168   8.4369   18.211   7.6728 0.9566383 11.40410 
1 1 1   13   28   23 o   37.741   5.2792   15.480   3.7299   14.955   6.2980   15.763   4.6289   36.518   8.7290   38.963   5.9401 -2.445442 10.55844 
1 1 1   13   28   24 o   61.717   3.3131   37.449   3.9281   45.346   6.7731   33.446   4.8218   66.245   5.1122   57.189   4.2157 9.056030 6.626222 
1 1 1   13   28   25 o   55.963   4.9936   32.243   4.6340   35.789   9.9910   31.271   5.2307   56.860   8.7857   55.067   4.7494 1.793278 9.987257 
1 1 1   13   28   26 o   68.076   3.4491   48.378   4.5013   46.545   7.4249   49.444   5.6601   66.695   5.5663   69.458   4.0744 -2.763618 6.898188 
1 1 1   13   28   27 o   32.074   6.5286   11.867   4.5743   7.9986   6.3143   16.139   6.6358   26.985   9.4515   37.162   9.0090 -10.17641 13.05730 
1 1 1   13   28   28 o   39.577   6.7090   19.488   4.8395   15.361   9.8908   20.787   5.5492   34.989   11.857   44.165   6.2823 -9.176701 13.41807 
1 1 1   13   28   29 o   33.065   7.0010   13.438   4.6216   12.659   9.5998   13.673   5.2728   31.764   11.600   34.367   7.8416 -2.602501 14.00202 
1 1 1   13   28   30 o   57.255   4.9783   31.997   4.9597   46.551   10.528   27.845   5.6226   63.465   8.2946   51.045   5.5075 12.41941 9.956552 
1 1 1   13   28   31 o   37.076   6.2837   18.740   4.6249   10.770   8.7183   21.861   5.4559   29.313   10.997   44.839   6.0838 -15.52602 12.56736 
1 1 1   13   28   32 f   34.756   11.384   0.0000   0.0000  ?   ?    17.101   9.1175  ?   ?    34.756   11.384      ?      ? 
1 1 1   13   28   33 o   34.667   8.1978   16.887   6.8799   26.488   10.814   10.358   8.9176   41.564   12.211   27.770   10.941 13.79418 16.39558 
1 1 1   13   28   34 o   24.029   10.622   4.9346   10.051   4.9346   10.051  ?   ?    24.029   10.622  ?   ?       ?      ? 
1 1 1   13   28   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   28   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   28   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   29    0 o   12.172   5.9111  -3.1002   4.2987  -2.2614   5.4313  -4.5066   7.0329   11.782   7.9992   12.562   8.7050 0.000000 0.000000 
1 1 1   13   29    1 o   88.194   2.9201   77.843   4.1699   77.480   4.6778   79.250   9.2015   87.887   2.6613   88.502   5.1985 -0.6149750 5.840107 
1 1 1   13   29    2 o   55.227   2.8263   30.986   3.0901   33.287   4.1887   28.238   4.5772   57.529   3.6405   52.925   4.3243 4.604504 5.652637 
1 1 1   13   29    3 o   93.010   1.8893   86.728   3.4976   86.283   4.7148   87.274   5.2157   92.758   2.5415   93.262   2.7962 -0.5038910 3.778628 
1 1 1   13   29    4 o   83.981   2.0306   69.853   3.3851   78.554   5.1900   63.411   4.4657   88.467   2.9333   79.495   2.8088 8.971268 4.061212 
1 1 1   13   29    5 o   52.614   2.8115   28.142   2.8689   26.711   4.5988   29.054   3.6708   51.461   4.4683   53.766   3.4136 -2.305603 5.623024 
1 1 1   13   29    6 o   84.322   2.2998   69.820   3.4160   74.852   6.7661   68.099   3.9574   86.227   3.9234   82.418   2.4008 3.808578 4.599692 
1 1 1   13   29    7 o   43.654   2.9422   19.095   2.3713   19.492   4.2919   18.920   2.8450   43.915   4.8866   43.393   3.2782 0.5216217 5.884316 
1 1 1   13   29    8 o   36.973   4.7983   14.376   2.5490   13.990   6.3573   14.450   2.7824   36.052   8.8667   37.895   3.6713 -1.843082 9.596674 
1 1 1   13   29    9 o   32.580   4.9874   11.626   2.3590   9.9864   6.1590   11.907   2.5537   30.766   9.2581   34.394   3.7125 -3.628004 9.974740 
1 1 1   13   29   10 o   81.283   3.3095   66.678   4.9884   67.053   8.9210   66.507   6.0170   81.288   5.4873   81.279   3.7014 0.8750916E-02 6.618971 
1 1 1   13   29   11 o   89.178   3.1053   79.185   5.1888   83.462   9.2055   77.194   6.2818   90.777   5.0704   87.579   3.5864 3.197311 6.210578 
1 1 1   13   29   12 o  104.989   2.5192  110.102   5.2048  115.530   8.2076  106.450   6.7314  107.084   3.8323  102.894   3.2710 4.189781 5.038501 
1 1 1   13   29   13 o   90.819   2.6445   83.565   4.6406   81.215   7.5582   84.988   5.8793   89.699   4.2131   91.940   3.1974 -2.241829 5.288999 
1 1 1   13   29   14 o   81.148   2.8427   64.609   4.4136   72.664   7.6009   60.511   5.4211   84.770   4.4832   77.526   3.4963 7.244560 5.685394 
1 1 1   13   29   15 o  160.785   2.0968  258.093   6.4261  265.757   10.956  254.074   7.9341  162.468   3.3719  159.101   2.4934 3.367310 4.193634 
1 1 1   13   29   16 o  110.079   3.1786  120.625   5.4620  126.322   12.720  119.337   6.0480  111.194   5.7195  108.964   2.7752 2.230560 6.357254 
1 1 1   13   29   17 o   72.239   3.1205   53.606   4.2490   50.912   7.2522   55.014   5.2432   70.656   5.1320   73.822   3.5512 -3.166328 6.240929 
1 1 1   13   29   18 o   76.235   3.7015   60.488   5.5410   68.975   7.5570   50.620   8.1489   82.318   4.5901   70.151   5.8081 12.16779 7.402913 
1 1 1   13   29   19 o   63.967   4.5807   39.828   5.0358   47.815   10.568   37.481   5.7280   67.316   7.8493   60.619   4.7246 6.697269 9.161484 
1 1 1   13   29   20 o   65.221   5.2211   0.0000   0.0000  ?   ?    43.646   6.8105  ?   ?    65.221   5.2211      ?      ? 
1 1 1   13   29   21 o  146.425   2.1619  218.953   6.1167  206.569   9.8763  226.659   7.7906  142.829   3.4574  150.020   2.5965 -7.191406 4.323823 
1 1 1   13   29   22 o   87.351   2.7701   75.505   4.5076   83.464   8.1657   72.017   5.4058   90.326   4.5202   84.377   3.2034 5.948723 5.540166 
1 1 1   13   29   23 o  107.915   2.8483  119.217   6.1364  124.481   8.5660  113.668   8.7949  110.451   3.8778  105.379   4.1730 5.072128 5.696570 
1 1 1   13   29   24 o   37.000   5.7274   15.043   4.0592   17.526   6.4647   13.426   5.2154   39.345   8.4584   34.655   7.7245 4.690029 11.45480 
1 1 1   13   29   25 o   69.249   3.2540   49.003   4.4221   52.318   7.0526   46.855   5.6766   70.975   4.9684   67.524   4.2033 3.450264 6.507951 
1 1 1   13   29   26 o   17.739   5.3243  -0.8301   3.7776  -9.5338   6.3664   3.8995   4.6930   14.420   7.0018   21.059   8.0229 -6.638721 10.64858 
1 1 1   13   29   27 f   42.825   6.5732   22.175   4.8053   19.575   9.9229   22.972   5.4923   39.079   11.750   46.570   5.8968 -7.491142 13.14630 
1 1 1   13   29   28 o   33.050   6.5515   14.053   4.4880   9.7435   8.4443   15.750   5.2983   28.892   10.826   37.208   7.3822 -8.316200 13.10307 
1 1 1   13   29   29 o   29.409   6.9252   10.556   4.4948   10.335   8.7661   10.634   5.2355   29.070   10.997   29.748   8.4200 -0.6784286 13.85035 
1 1 1   13   29   30 o   21.597   6.4243   3.2504   4.3831   2.1023   8.4349   3.6751   5.1301   22.486   9.8470   20.707   8.2537 1.778448 12.84867 
1 1 1   13   29   31 o   27.830   7.0836   9.7829   5.4964   3.3177   8.8978   13.772   6.9895   23.253   10.149   32.407   9.8848 -9.153093 14.16723 
1 1 1   13   29   32 o   41.759   8.1381   0.0000   0.0000  ?   ?    21.307   6.5542  ?   ?    41.759   8.1381      ?      ? 
1 1 1   13   29   33 o   26.552   9.3286   0.0000   0.0000  ?   ?    9.2820   6.1552  ?   ?    26.552   9.3286      ?      ? 
1 1 1   13   29   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   29   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   29   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   30    0 o   40.019   5.7927   18.071   4.0904   18.674   5.6636   17.413   5.9139   41.159   7.6185   38.878   8.7280 0.000000 0.000000 
1 1 1   13   30    1 o   57.819   3.1194   33.727   3.6056   32.348   5.0605   35.148   5.1385   56.612   4.4694   59.026   4.3527 -2.414097 6.238751 
1 1 1   13   30    2 o   32.788   4.9077   11.364   3.0323   11.408   4.9944   11.338   3.8161   32.683   7.7486   32.894   6.0250 -0.2116661 9.815381 
1 1 1   13   30    3 o   38.576   3.7249   14.940   2.8589   16.446   4.3213   13.768   3.8124   40.280   5.3642   36.873   5.1697 3.407028 7.449864 
1 1 1   13   30    4 o   94.442   1.8486   89.238   3.4521   91.101   5.3212   87.885   4.5361   95.269   2.7927   93.615   2.4228 1.653763 3.697167 
1 1 1   13   30    5 o   21.559   5.0742   4.0492   2.6460   6.8093   4.0515   1.9964   3.4941   25.504   7.4687   17.613   6.8709 7.891703 10.14847 
1 1 1   13   30    6 o   85.730   1.9061   72.687   3.2189   79.755   5.0974   68.000   4.1514   89.127   2.8596   82.334   2.5211 6.793396 3.812246 
1 1 1   13   30    7 o   52.668   3.1109   28.882   3.0621   25.394   5.1988   30.735   3.7891   50.059   5.1927   55.278   3.4273 -5.219048 6.221791 
1 1 1   13   30    8 o   22.084   6.1573   3.2370   3.0307   2.5851   8.2777   3.3379   3.2568   24.939   10.278   19.229   6.7827 5.710279 12.31463 
1 1 1   13   30    9 o   27.322   6.7640   6.9322   4.4394   7.8834   7.3698   6.3905   5.5616   28.860   10.201   25.785   8.8856 3.075699 13.52810 
1 1 1   13   30   10 o   57.306   3.5727   32.760   3.9235   35.090   6.6658   31.526   4.8533   58.742   5.6739   55.871   4.3433 2.870224 7.145418 
1 1 1   13   30   11 o  106.007   2.4494  113.016   4.9381  113.413   8.4061  112.806   6.1020  106.043   3.9635  105.971   2.8791 0.7141113E-01 4.898862 
1 1 1   13   30   12 o   82.748   2.7141   65.694   4.3311   81.890   7.4184   57.318   5.3347   90.056   4.1188   75.439   3.5358 14.61738 5.428246 
1 1 1   13   30   13 o  107.551   2.3678  117.197   4.8461  114.054   8.1733  118.901   6.0181  106.315   3.8439  108.786   2.7660 -2.471687 4.735645 
1 1 1   13   30   14 o  129.018   2.6177   0.0000   0.0000  ?   ?   167.225   6.7546  ?   ?   129.018   2.6177      ?      ? 
1 1 1   13   30   15 o   41.584   5.0572   19.350   3.7412   15.298   6.4620   21.393   4.5884   37.345   8.7882   45.822   5.0068 -8.477093 10.11434 
1 1 1   13   30   16 o  142.869   3.0452  208.846   7.4464  204.218   15.025  210.352   8.5735  141.236   5.3190  144.502   2.9666 -3.266190 6.090381 
1 1 1   13   30   17 o   22.503   6.0854   3.1169   3.9127   7.0908   6.1294   0.3841   5.0830   26.643   9.3140   18.363   7.8346 8.279751 12.17089 
1 1 1   13   30   18 o   96.825   3.0976   97.217   5.8708  107.649   7.8379   83.884   8.8609  103.064   3.8025   90.586   4.8909 12.47752 6.195111 
1 1 1   13   30   19 o   17.001   5.3892  -1.5460   3.6732  -3.7403   6.3834  -0.4598   4.4913   17.474   8.0100   16.528   7.2122 0.9459152 10.77847 
1 1 1   13   30   20 f   95.400   2.5131   89.863   4.6019  100.693   7.8595   84.213   5.6767   99.509   3.9491   91.291   3.1091 8.218094 5.026161 
1 1 1   13   30   21 f   36.167   6.3638   15.857   4.0593   11.174   9.2949   16.960   4.5124   31.916   11.438   40.418   5.5821 -8.502298 12.72751 
1 1 1   13   30   22 o  108.488   2.5033  121.126   5.3245  111.913   8.2036  127.832   6.9990  104.672   3.9187  112.304   3.1161 -7.631332 5.006636 
1 1 1   13   30   23 o   69.335   3.3608   47.995   4.5378   56.623   7.5194   43.053   5.6908   73.924   5.0859   64.747   4.3947 9.176895 6.721574 
1 1 1   13   30   24 o   44.761   6.4426   26.223   4.8191   16.947   9.7695   29.205   5.5399   36.648   11.772   52.874   5.2388 -16.22601 12.88514 
1 1 1   13   30   25 o   50.844   5.1220   25.558   4.6941   33.979   9.2913   22.672   5.4393   55.308   8.3996   46.380   5.8639 8.928131 10.24400 
1 1 1   13   30   26 o   23.442   6.9156   3.6635   5.1738   2.6885   9.1410   4.1230   6.2759   24.187   10.418   22.696   9.0979 1.490301 13.83126 
1 1 1   13   30   27 o   53.562   5.6661   32.196   4.9022   33.565   10.193   31.784   5.5912   52.202   10.125   54.922   5.0901 -2.719898 11.33215 
1 1 1   13   30   28 o   32.957   6.7380   13.765   4.4746   12.421   8.7168   14.247   5.2140   30.980   11.079   34.933   7.6714 -3.953501 13.47594 
1 1 1   13   30   29 o   47.482   5.5534   23.689   4.6326   32.112   9.1407   20.778   5.3738   51.304   9.2459   43.659   6.1543 7.644714 11.10682 
1 1 1   13   30   30 o   59.723   5.0531   41.494   5.6815   36.614   9.3366   44.363   7.1597   55.471   8.4157   63.974   5.5958 -8.503010 10.10630 
1 1 1   13   30   31 o   23.576   6.9336   1.5925   5.1565   14.329   9.7529  -3.3491   6.0751   31.032   11.633   16.121   7.5483 14.91111 13.86726 
1 1 1   13   30   32 o   17.266   7.9865   0.0000   0.0000  ?   ?   -2.0801   6.5209  ?   ?    17.266   7.9865      ?      ? 
1 1 1   13   30   33 o   26.736   11.166   0.0000   0.0000  ?   ?    9.6203   9.9637  ?   ?    26.736   11.166      ?      ? 
1 1 1   13   30   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   30   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   31    0 o   70.649   2.9855   50.417   4.1586   58.944   6.1026   43.024   5.6823   76.306   4.0224   64.992   4.4128 0.000000 0.000000 
1 1 1   13   31    1 o   84.667   2.2444   71.152   3.7627   66.106   4.9216   78.251   5.8372   81.118   3.0336   88.216   3.3084 -7.098579 4.488739 
1 1 1   13   31    2 o  160.452   1.6521  255.638   5.2067  245.478   6.6969  271.165   8.2790  156.496   2.1396  164.407   2.5178 -7.911026 3.304163 
1 1 1   13   31    3 o   72.843   2.5945   54.125   3.5029   51.522   6.1837   55.356   4.2506   71.439   4.3280   74.247   2.8625 -2.807373 5.188928 
1 1 1   13   31    4 o  104.722   1.8095  109.691   3.6155  111.180   6.1294  108.896   4.4773  105.213   2.9129  104.230   2.1478 0.9829254 3.619082 
1 1 1   13   31    5 o   44.945   3.2927   20.267   2.8424   21.004   4.7702   19.861   3.5393   45.507   5.2411   44.382   3.9873 1.124954 6.585387 
1 1 1   13   31    6 o   45.113   3.2908   21.078   2.7693   19.153   4.7645   22.060   3.4032   43.421   5.4864   46.805   3.6355 -3.384712 6.581582 
1 1 1   13   31    7 o  163.417   2.8468  278.975   6.0321  256.822   17.046  282.146   6.4493  159.029   5.3595  167.805   1.9217 -8.776077 5.693647 
1 1 1   13   31    8 o  137.631   1.9417  193.807   4.7091  182.562   9.0257  198.013   5.5200  134.696   3.3504  140.566   1.9635 -5.870499 3.883356 
1 1 1   13   31    9 o  156.768   2.2344  247.102   6.9985  248.866   10.146  245.501   9.6665  157.283   3.2253  156.253   3.0932 1.029434 4.468869 
1 1 1   13   31   10 o   93.552   2.5766   88.409   4.5660   87.659   7.8121   88.797   5.6273   93.129   4.1943   93.976   2.9940 -0.8473053 5.153263 
1 1 1   13   31   11 o   47.885   4.2209   21.535   3.8698   31.414   6.7392   16.676   4.7268   55.382   6.0843   40.387   5.8519 14.99550 8.441753 
1 1 1   13   31   12 o   37.080   5.4009   14.490   3.7742   16.097   6.2103   13.549   4.7526   38.503   8.3014   35.656   6.9112 2.847672 10.80172 
1 1 1   13   31   13 o   77.579   2.9809   60.898   4.5097   61.596   7.2443   60.456   5.7623   77.825   4.6543   77.333   3.7257 0.4914780 5.961763 
1 1 1   13   31   14 o   82.935   2.9181   69.270   4.7974   73.526   7.3714   66.143   6.3187   85.067   4.3327   80.802   3.9100 4.265045 5.836135 
1 1 1   13   31   15 o   37.411   5.6661   16.183   4.2328   8.6714   6.4096   21.993   5.6366   28.687   9.5446   46.135   6.1088 -17.44845 11.33213 
1 1 1   13   31   16 o  121.833   2.4043  150.659   5.8048  144.879   8.7251  155.249   7.7753  119.631   3.6467  124.035   3.1343 -4.404922 4.808555 
1 1 1   13   31   17 o   17.937   5.5277  -0.6363   3.6542   1.0187   5.8429  -1.6995   4.6831   20.006   8.4621   15.867   7.1145 4.139015 11.05550 
1 1 1   13   31   18 o   94.708   2.5181   92.016   4.6680   84.911   7.2274   97.101   6.1145   91.385   3.9544   98.031   3.1186 -6.645592 5.036166 
1 1 1   13   31   19 o   67.280   3.1517   45.944   4.0006   47.408   6.9584   45.221   4.8895   67.829   5.1294   66.731   3.6636 1.098297 6.303359 
1 1 1   13   31   20 o   21.751   6.0195   2.7953   3.8904   6.7605   6.0843   0.0528   5.0599   25.728   9.2508   17.775   7.7046 7.952696 12.03899 
1 1 1   13   31   21 f   91.481   2.6610   85.857   4.7802   82.268   7.4135   88.411   6.2538   89.653   4.1346   93.309   3.3511 -3.655838 5.322092 
1 1 1   13   31   22 o   37.309   5.7317   15.484   4.0265   16.805   6.7334   14.749   5.0236   38.094   8.9750   36.524   7.1315 1.570133 11.46336 
1 1 1   13   31   23 o   56.408   3.8622   32.693   4.2845   37.016   6.8460   29.910   5.4934   59.258   5.7764   53.559   5.1283 5.698517 7.724435 
1 1 1   13   31   24 o   26.960   8.3005   0.0000   0.0000  ?   ?    8.2173   4.9131  ?   ?    26.960   8.3005      ?      ? 
1 1 1   13   31   25 o   22.329   5.9528   3.9921   4.3125  -8.7378   8.4811   8.4312   5.0083   17.624   8.4448   27.034   8.3922 -9.409573 11.90561 
1 1 1   13   31   26 o   40.778   6.6690   17.961   4.7785   26.428   9.6824   15.234   5.4943   45.360   10.811   36.195   7.8120 9.164326 13.33803 
1 1 1   13   31   27 o   35.239   6.3467   16.495   4.5723   10.252   8.6004   18.954   5.3985   28.915   10.906   41.562   6.4945 -12.64622 12.69341 
1 1 1   13   31   28 f   55.884   5.3689   35.115   5.8552   37.766   9.4645   33.472   7.4524   56.886   8.3188   54.882   6.7895 2.004612 10.73777 
1 1 1   13   31   29 o   21.289   6.6854   0.1357   5.0307   6.9031   9.8109  -2.2784   5.8597   25.977   10.975   16.600   7.6366 9.376860 13.37075 
1 1 1   13   31   30 o   33.615   7.1765   16.161   5.3907   12.503   8.8938   18.285   6.7776   29.593   11.106   37.638   9.0924 -8.045191 14.35302 
1 1 1   13   31   31 o   46.421   7.1498   0.0000   0.0000  ?   ?    25.185   6.6380  ?   ?    46.421   7.1498      ?      ? 
1 1 1   13   31   32 o   14.040   6.8206   0.0000   0.0000  ?   ?   -7.5299   6.0532  ?   ?    14.040   6.8206      ?      ? 
1 1 1   13   31   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   31   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   32    0 o   59.295   6.4093   41.880   5.7743   47.114   6.9587   30.308   10.347   67.801   5.1919   50.788   11.720 0.000000 0.000000 
1 1 1   13   32    1 o   81.547   3.0422   65.930   4.2468   64.778   4.8584   69.660   8.7430   80.278   3.0260   82.816   5.2786 -2.537453 6.084412 
1 1 1   13   32    2 o   31.825   4.5383   10.744   2.8578   16.487   4.1430   5.5313   3.9473   40.303   5.1397   23.346   7.4812 16.95757 9.076639 
1 1 1   13   32    3 o   54.139   2.7202   30.651   2.8354   23.825   4.3024   35.892   3.7700   48.539   4.4319   59.740   3.1554 -11.20107 5.440405 
1 1 1   13   32    4 o   73.956   2.1125   54.909   3.0911   55.461   4.7416   54.501   4.0763   74.251   3.1929   73.661   2.7670 0.5906754 4.225034 
1 1 1   13   32    5 o   63.659   2.4601   40.959   2.9381   40.409   5.1179   41.229   3.5882   63.259   4.0452   64.060   2.8007 -0.8010292 4.920106 
1 1 1   13   32    6 o   84.074   1.9021   72.155   3.0939   66.103   4.9385   76.065   3.9695   81.072   3.0457   87.075   2.2793 -6.003548 3.804195 
1 1 1   13   32    7 o   47.575   6.1089   31.776   2.8344   15.585   10.083   33.166   2.9535   37.682   11.945   57.467   2.5697 -19.78539 12.21786 
1 1 1   13   32    8 o   54.497   3.0957   29.535   2.6745   31.006   6.1083   29.186   2.9748   55.109   5.5420   53.885   2.7603 1.224510 6.191367 
1 1 1   13   32    9 o   53.145   4.5900   28.634   4.7459   27.147   5.9855   31.152   7.7883   51.473   5.8142   54.816   7.1040 -3.343025 9.179914 
1 1 1   13   32   10 o   59.816   3.5879   37.046   4.2045   33.250   6.4256   39.888   5.5600   56.957   5.6408   62.675   4.4356 -5.718449 7.175807 
1 1 1   13   32   11 o   18.090   5.6622  -1.2384   4.0131  -2.0839   6.2584  -0.6480   5.2298   18.413   8.2409   17.767   7.7672 0.6461773 11.32444 
1 1 1   13   32   12 o   67.901   3.2844   47.249   4.4110   44.963   6.6571   49.037   5.8893   66.323   5.0187   69.479   4.2382 -3.156647 6.568848 
1 1 1   13   32   13 o   64.007   3.4691   42.464   4.3285   38.785   6.7529   45.030   5.6394   61.446   5.4950   66.568   4.2358 -5.122097 6.938118 
1 1 1   13   32   14 o   21.412   5.9260   3.3506   3.6594   1.0038   6.3514   4.5168   4.4772   20.758   8.8034   22.066   7.9354 -1.308081 11.85207 
1 1 1   13   32   15 o   79.454   3.9628   68.687   4.7225   59.626   10.955   70.755   5.2339   75.209   7.2828   83.700   3.1266 -8.491043 7.925603 
1 1 1   13   32   16 f   39.673   4.8960   16.093   3.5810   18.944   6.3632   14.772   4.3321   41.572   7.9375   37.775   5.7341 3.797550 9.792023 
1 1 1   13   32   17 o   27.870   6.4589   8.3941   4.1591   7.6346   5.8298   9.1813   5.9353   26.871   9.1027   28.868   9.1659 -1.997700 12.91789 
1 1 1   13   32   18 o   58.791   3.4566   35.430   3.9579   36.693   6.4093   34.652   5.0319   59.436   5.3917   58.146   4.3270 1.290352 6.913284 
1 1 1   13   32   19 o   26.395   6.1299   6.9083   3.8213   11.156   6.0040   4.0158   4.9544   31.190   9.0786   21.600   8.2391 9.590290 12.25984 
1 1 1   13   32   20 o   21.970   5.9253   4.0271   3.7640   0.9507   5.8864   6.1552   4.8958   19.712   8.4210   24.228   8.3380 -4.516045 11.85056 
1 1 1   13   32   21 o   47.463   4.4937   24.187   4.1595   23.076   6.5479   24.939   5.3858   46.185   7.0887   48.742   5.5248 -2.556946 8.987427 
1 1 1   13   32   22 o   30.173   6.6326   10.203   4.1020   11.117   7.9416   9.8702   4.7905   30.892   10.621   29.454   7.9478 1.437634 13.26515 
1 1 1   13   32   23 o   61.878   4.1158   44.164   4.5678   29.105   7.4312   53.310   5.7910   51.726   7.1832   72.030   4.0199 -20.30402 8.231511 
1 1 1   13   32   24 o   30.654   6.5703   4.6276   4.4003   25.440   9.6546  -0.8294   4.9437   44.745   10.879   16.563   7.3710 28.18195 13.14069 
1 1 1   13   32   25 o   21.533   6.6956   1.0943   5.2912   2.9574   9.0997   0.1426   6.5037   23.735   10.311   19.331   8.5447 4.404577 13.39128 
1 1 1   13   32   26 o   23.356   6.4575   5.3613   4.6640  -7.8694   10.906   8.3223   5.1596   20.245   9.6705   26.467   8.5604 -6.222775 12.91502 
1 1 1   13   32   27 o   27.289   8.6933   0.0000   0.0000  ?   ?    9.0517   5.3358  ?   ?    27.289   8.6933      ?      ? 
1 1 1   13   32   28 o   18.463   6.1248  -3.0204   5.0963  -2.3840   9.6715  -3.2650   5.9963   20.738   9.6437   16.188   7.5532 4.549717 12.24960 
1 1 1   13   32   29 o   30.845   7.0465   13.425   5.0623   10.598   8.5591   14.945   6.2781   27.840   10.776   33.850   9.0826 -6.009377 14.09296 
1 1 1   13   32   30 o   25.617   6.7320   8.4962   5.0081   2.5865   8.4046   11.750   6.2361   21.717   9.6419   29.517   9.3977 -7.799515 13.46410 
1 1 1   13   32   31 o   21.240   9.6706   0.0000   0.0000  ?   ?    1.0580   9.0752  ?   ?    21.240   9.6706      ?      ? 
1 1 1   13   32   32 o   30.555   11.203   0.0000   0.0000  ?   ?    14.505   8.9614  ?   ?    30.555   11.203      ?      ? 
1 1 1   13   32   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   33    0 o  111.835   3.3038  124.995   6.2396  123.529   7.1200  129.851   12.954  110.804   3.2189  112.866   5.7705 0.000000 0.000000 
1 1 1   13   33    1 o   16.410   4.9333   0.0702   2.7507  -0.6720   3.4772   1.3113   4.4965   14.418   6.3182   18.401   7.5782 -3.982929 9.866518 
1 1 1   13   33    2 o  117.325   1.5874  138.108   3.7243  140.243   5.3243  136.062   5.2115  118.212   2.2520  116.439   2.2379 1.772873 3.174846 
1 1 1   13   33    3 o   89.033   1.8360   79.796   3.2614   85.966   4.6047   73.586   4.6199   92.510   2.4887   85.556   2.6999 6.954033 3.671970 
1 1 1   13   33    4 o  110.919   1.7334  123.477   3.8377  125.185   5.6243  121.988   5.2497  111.623   2.5193  110.215   2.3816 1.407104 3.466821 
1 1 1   13   33    5 o  115.338   1.7260  133.302   3.9551  136.505   5.9759  130.805   5.2760  116.540   2.5639  114.135   2.3113 2.405464 3.451910 
1 1 1   13   33    6 o   50.708   2.7995   26.153   2.7930   25.358   4.3215   26.722   3.6600   49.983   4.3230   51.433   3.5581 -1.449593 5.598952 
1 1 1   13   33    7 o  148.671   2.0964   0.0000   0.0000  ?   ?   221.846   6.2334  ?   ?   148.671   2.0964      ?      ? 
1 1 1   13   33    8 o   22.200   5.8619   4.0744   3.4383   5.0853   5.4634   3.4114   4.4243   23.781   8.7447   20.618   7.8088 3.162155 11.72380 
1 1 1   13   33    9 o   67.672   3.0641   46.742   4.0325   45.748   6.4689   47.373   5.1571   66.947   4.8314   68.398   3.7700 -1.451134 6.128205 
1 1 1   13   33   10 o   31.209   5.5784   9.1079   3.4426   16.704   6.0993   5.5567   4.1705   39.101   8.0747   23.318   7.6990 15.78299 11.15685 
1 1 1   13   33   11 o   85.924   2.5756   76.604   4.2759   66.378   6.7148   83.578   5.5456   80.822   4.1541   91.027   3.0461 -10.20445 5.151227 
1 1 1   13   33   12 o  107.530   2.2686  117.568   4.6937  113.956   7.7139  119.691   5.9147  106.055   3.6367  109.005   2.7130 -2.950287 4.537211 
1 1 1   13   33   13 o  128.468   2.1274  165.902   5.2370  169.083   8.8015  164.159   6.5159  129.247   3.4049  127.688   2.5515 1.558418 4.254823 
1 1 1   13   33   14 o   40.541   5.1095   19.000   3.6188   14.331   6.4329   21.162   4.3770   35.649   9.0126   45.433   4.8170 -9.783802 10.21909 
1 1 1   13   33   15 o   47.657   5.2825   19.324   3.9833   33.358   10.013   16.685   4.3416   55.150   9.0778   40.165   5.4048 14.98503 10.56494 
1 1 1   13   33   16 o   91.743   2.5350   87.478   4.3949   79.586   7.3676   91.837   5.4759   88.182   4.1775   95.304   2.8729 -7.122124 5.069992 
1 1 1   13   33   17 o   55.976   4.3506   32.517   4.8312   27.646   6.4437   38.772   7.3011   51.189   6.2940   60.762   6.0080 -9.573009 8.701155 
1 1 1   13   33   18 o   59.362   3.5487   36.657   4.1869   34.438   6.1484   38.576   5.7173   57.544   5.3424   61.181   4.6724 -3.636547 7.097348 
1 1 1   13   33   19 o   90.897   2.5815   84.568   4.6642   82.560   6.9426   86.219   6.2969   89.797   3.8657   91.998   3.4223 -2.201042 5.162952 
1 1 1   13   33   20 o   44.126   4.5779   20.412   4.0027   23.691   6.1916   18.057   5.2464   47.073   6.5766   41.180   6.3701 5.893677 9.155880 
1 1 1   13   33   21 o   43.704   5.6563   22.355   4.4674   18.376   7.6394   24.422   5.5072   39.245   9.7614   48.162   5.7174 -8.917179 11.31255 
1 1 1   13   33   22 o   21.567   6.4181   0.0869   4.3849   8.1311   8.3792  -2.9468   5.1457   27.654   10.671   15.479   7.1351 12.17507 12.83630 
1 1 1   13   33   23 o   26.684   8.3492   0.0000   0.0000  ?   ?    8.3322   4.9440  ?   ?    26.684   8.3492      ?      ? 
1 1 1   13   33   24 o   30.174   6.4113   12.097   4.5291   4.9171   8.4156   15.024   5.3736   24.477   10.244   35.870   7.7117 -11.39364 12.82253 
1 1 1   13   33   25 o   30.748   7.3613   11.946   5.2621   13.036   8.7089   11.319   6.6039   31.454   11.092   30.042   9.6816 1.411697 14.72269 
1 1 1   13   33   26 o   61.229   5.8959   50.952   5.2067   31.241   10.464   57.439   6.0025   48.217   11.077   74.241   4.0426 -26.02349 11.79175 
1 1 1   13   33   27 o   16.764   5.6496  -5.6258   4.9961  -3.6460   8.1886  -6.7998   6.3057   18.632   8.7311   14.896   7.1722 3.735753 11.29929 
1 1 1   13   33   28 o   71.683   4.6958   59.946   6.1105   54.277   10.778   62.632   7.4178   67.061   8.0360   76.305   4.8607 -9.243484 9.391619 
1 1 1   13   33   29 o   25.487   6.9279   5.4107   4.9591   16.350   8.8953   0.4776   5.9735   32.787   11.243   18.186   8.0975 14.60126 13.85581 
1 1 1   13   33   30 o   57.288   6.0292   0.0000   0.0000  ?   ?    36.938   6.9080  ?   ?    57.288   6.0292      ?      ? 
1 1 1   13   33   31 o   29.275   11.101   0.0000   0.0000  ?   ?    13.095   8.9505  ?   ?    29.275   11.101      ?      ? 
1 1 1   13   33   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   34    0 o   12.271   6.1472  -6.1444   4.1967  -7.9554   4.8038  -0.3071   8.6243   8.2492   5.9757   16.293   10.744 0.000000 0.000000 
1 1 1   13   34    1 o   66.351   2.0918   44.331   2.7692   48.634   3.9786   40.288   3.8568   69.488   2.8628   63.214   3.0506 6.273960 4.183521 
1 1 1   13   34    2 o   30.885   4.1578   10.018   2.5070   11.783   3.5943   8.3460   3.4984   33.908   5.3001   27.862   6.4077 6.045242 8.315660 
1 1 1   13   34    3 f   32.177   3.9997   10.738   2.5070   12.433   3.6967   9.2954   3.4114   34.827   5.3072   29.527   5.9855 5.299549 7.999496 
1 1 1   13   34    4 o   71.313   1.9990   51.129   2.8436   56.543   4.1097   46.158   3.9385   74.943   2.7419   67.684   2.9095 7.259537 3.997907 
1 1 1   13   34    5 o   10.750   3.6938  -5.8879   2.4938  -6.6174   3.8180  -5.3451   3.2934   11.041   5.3778   10.458   5.0652 0.5829926 7.387660 
1 1 1   13   34    6 o   78.381   1.8640   61.948   2.9008   60.770   4.3504   62.892   3.8924   77.677   2.8003   79.086   2.4609 -1.408478 3.727973 
1 1 1   13   34    7 o   17.082   4.4006  -0.0798   2.3398   5.9114   3.7174  -4.0104   3.0110   23.618   7.2099   10.545   5.0478 13.07272 8.801239 
1 1 1   13   34    8 o   28.975   6.2010   9.1872   3.9131   10.068   5.4433   8.2450   5.6294   30.203   8.5973   27.747   8.9384 2.456013 12.40195 
1 1 1   13   34    9 o   33.897   5.3605   13.493   3.5913   7.9621   5.8562   16.827   4.5466   27.421   9.1232   40.372   5.6309 -12.95087 10.72101 
1 1 1   13   34   10 o   52.589   3.5764   27.682   3.6474   31.334   6.0806   25.630   4.5586   55.098   5.5180   50.081   4.5513 5.017021 7.152832 
1 1 1   13   34   11 o   22.062   5.6764   4.2584   3.4915  -0.1056   5.6981   6.8818   4.4180   18.814   8.1659   25.311   7.8871 -6.496477 11.35290 
1 1 1   13   34   12 o   42.016   4.2909   17.522   3.5101   22.528   5.8386   14.689   4.3924   46.430   6.2876   37.602   5.8406 8.827339 8.581764 
1 1 1   13   34   13 o   41.586   4.6585   18.976   3.5424   16.815   5.9054   20.191   4.4273   38.935   7.8590   44.237   5.0041 -5.301590 9.316920 
1 1 1   13   34   14 o   47.599   3.9646   23.138   3.5668   25.232   6.2501   22.127   4.3435   48.862   6.3957   46.337   4.6869 2.524525 7.929194 
1 1 1   13   34   15 o   18.933   5.6732   0.6393   3.8542  -2.6456   5.9101   3.0700   5.0840   17.170   7.8142   20.695   8.2267 -3.525171 11.34636 
1 1 1   13   34   16 o   35.040   5.4453   12.750   3.8314   20.225   6.0922   7.8585   4.9280   43.480   7.0057   26.599   8.3382 16.88073 10.89064 
1 1 1   13   34   17 o   58.394   3.6221   35.841   4.1707   33.287   6.3030   37.830   5.5626   56.298   5.5979   60.490   4.5980 -4.191883 7.244160 
1 1 1   13   34   18 o   79.428   2.8076   64.695   4.4202   64.603   6.7057   64.765   5.8780   79.245   4.2310   79.611   3.6917 -0.3656158 5.615129 
1 1 1   13   34   19 f   23.961   6.4138   5.4922   4.0280   4.2963   7.5046   5.9762   4.7740   24.140   9.8403   23.783   8.2289 0.3565426 12.82755 
1 1 1   13   34   20 o   39.789   6.1663   17.082   4.4272   22.557   8.3042   14.908   5.2328   43.260   9.8203   36.318   7.4604 6.942032 12.33269 
1 1 1   13   34   21 o   19.403   6.0807   0.1833   4.2858   0.0362   8.1181   0.2401   5.0464   21.250   9.4516   17.557   7.6530 3.693800 12.16144 
1 1 1   13   34   22 o   23.535   6.3730   5.5888   4.4501  -1.3334   8.4744   8.2245   5.2292   20.654   9.3883   26.416   8.6210 -5.761406 12.74609 
1 1 1   13   34   23 o   25.104   6.6838   7.0223   4.3756   4.5030   8.7682   7.8577   5.0492   24.374   10.341   25.834   8.4714 -1.460827 13.36759 
1 1 1   13   34   24 o   23.744   5.9010   5.5041   4.4689  -8.3423   8.2835   11.189   5.3076   17.146   8.2471   30.342   8.4424 -13.19603 11.80204 
1 1 1   13   34   25 o   25.640   5.2453   7.0716   4.3544 -13.6642   8.1528   15.347   5.1505   15.127   7.4571   36.152   7.3787 -21.02547 10.49068 
1 1 1   13   34   26 o   31.158   7.3132   13.241   5.1369   13.781   9.1954   12.997   6.1934   30.787   11.343   31.529   9.2347 -0.7422352 14.62646 
1 1 1   13   34   27 o   35.909   7.0136   16.947   5.0363   21.078   8.4665   14.684   6.2654   38.458   10.650   33.360   9.1286 5.097290 14.02721 
1 1 1   13   34   28 o   24.833   6.6328   2.7235   5.0408   17.654   8.6200  -5.0352   6.2140   34.321   11.061   15.346   7.3229 18.97567 13.26554 
1 1 1   13   34   29 o   20.129   6.3176   1.9371   4.9764  -3.7144   9.8222   3.8888   5.7721   19.639   9.3051   20.620   8.5476 -0.9811077 12.63512 
1 1 1   13   34   30 o   24.661   10.292   0.0000   0.0000  ?   ?    7.4186   8.4581  ?   ?    24.661   10.292      ?      ? 
1 1 1   13   34   31 o   39.937   11.121   0.0000   0.0000  ?   ?    25.454   9.2068  ?   ?    39.937   11.121      ?      ? 
1 1 1   13   35    0 o   14.032   6.7060  -1.5640   4.1730  -2.4067   4.7335   1.3754   8.8404   10.628   7.2937   17.436   11.255 0.000000 0.000000 
1 1 1   13   35    1 o  124.483   1.5604  155.686   3.8841  160.045   5.5353  151.458   5.4516  126.203   2.1930  122.763   2.2204 3.439575 3.120785 
1 1 1   13   35    2 o   41.538   3.0060   17.573   2.4969   17.510   3.5612   17.633   3.5018   41.458   4.2949   41.619   4.2070 -0.1603928 6.012090 
1 1 1   13   35    3 o  111.885   1.5986  125.844   3.5758  121.241   5.0356  130.525   5.0785  109.813   2.2928  113.957   2.2283 -4.144157 3.197221 
1 1 1   13   35    4 o   67.663   2.0458   46.202   2.7671   44.678   3.9234   47.710   3.9032   66.541   2.9481   68.784   2.8373 -2.243111 4.091648 
1 1 1   13   35    5 o   39.499   3.2574   15.819   2.5560   17.071   3.8954   14.872   3.3872   40.829   4.7704   38.170   4.4370 2.659004 6.514896 
1 1 1   13   35    6 o   16.522   4.6781   1.1823   2.5399  -3.1984   4.4694   3.2719   3.0868   14.356   6.6296   18.688   6.6021 -4.331532 9.356286 
1 1 1   13   35    7 o   44.423   3.1685   20.035   2.8015   18.908   3.7464   21.464   4.2195   43.042   4.3520   45.803   4.6061 -2.761166 6.336905 
1 1 1   13   35    8 o   46.356   4.3633   22.698   3.9856   25.698   5.4745   19.316   5.8139   49.856   5.4903   42.856   6.7830 6.999821 8.726541 
1 1 1   13   35    9 o   70.446   2.8266   49.520   3.9180   56.403   6.2547   45.075   5.0264   74.319   4.2080   66.573   3.7751 7.745605 5.653203 
1 1 1   13   35   10 o   83.448   2.6438   71.504   4.2525   68.554   6.9333   73.283   5.3842   81.845   4.2357   85.051   3.1653 -3.206841 5.287694 
1 1 1   13   35   11 o   54.328   3.6261   31.780   3.7297   26.134   6.0019   35.332   4.7604   49.882   6.0161   58.774   4.0497 -8.892067 7.252143 
1 1 1   13   35   12 o   32.555   5.5657   11.554   3.4739   13.382   5.8358   10.551   4.3234   34.255   8.5385   30.855   7.1416 3.400206 11.13141 
1 1 1   13   35   13 o   29.283   5.6867   10.145   3.5717   5.9740   5.8478   12.626   4.5108   24.652   9.0489   33.914   6.8900 -9.262163 11.37341 
1 1 1   13   35   14 o   53.748   4.9694   28.911   4.6828   35.732   9.5552   26.755   5.3722   56.832   8.4066   50.665   5.3017 6.166344 9.938759 
1 1 1   13   35   15 o   37.560   5.5196   15.659   3.9790   18.349   6.1489   13.722   5.2190   40.301   7.9106   34.819   7.6997 5.482254 11.03921 
1 1 1   13   35   16 o   41.211   5.5490   19.501   4.3493   22.021   5.6890   15.957   6.7470   45.537   6.2466   36.886   9.1730 8.651348 11.09793 
1 1 1   13   35   17 o   22.015   6.2134   3.4833   4.3201  -2.0439   7.6117   6.1098   5.2471   19.815   8.9680   24.215   8.6023 -4.400312 12.42680 
1 1 1   13   35   18 o   39.160   5.7955   16.728   4.2221   21.164   7.2814   14.481   5.1823   42.554   8.8490   35.765   7.4865 6.789146 11.59106 
1 1 1   13   35   19 f   35.614   6.4437   15.143   4.2501   15.307   8.3019   15.084   4.9476   34.607   10.817   36.621   7.0051 -2.013504 12.88747 
1 1 1   13   35   20 o   21.628   6.4547   2.2761   4.1704   5.9162   8.4857   1.1169   4.7886   25.399   10.427   17.858   7.6112 7.540499 12.90934 
1 1 1   13   35   21 o   29.498   6.5884   8.5058   4.0943   17.444   7.8979   5.2209   4.7879   36.720   10.325   22.276   8.1867 14.44444 13.17689 
1 1 1   13   35   22 o   29.642   8.2330   0.0000   0.0000  ?   ?    10.557   5.0520  ?   ?    29.642   8.2330      ?      ? 
1 1 1   13   35   23 o   26.047   6.0345   8.6440   4.2031  -0.5784   8.0767   12.069   4.9221   20.320   9.2150   31.774   7.7940 -11.45377 12.06909 
1 1 1   13   35   24 o   24.731   6.2991   5.3071   5.0835  -6.6250   7.8827   13.803   6.6514   17.054   8.1644   32.408   9.5947 -15.35307 12.59824 
1 1 1   13   35   25 o   44.545   6.1666   25.086   5.2463   23.385   8.2879   26.224   6.7769   41.551   10.065   47.539   7.1277 -5.987812 12.33327 
1 1 1   13   35   26 o   30.557   6.9599   13.784   5.2782   7.2789   9.3797   16.799   6.3852   25.180   10.690   35.934   8.9158 -10.75392 13.91973 
1 1 1   13   35   27 o   61.425   5.2955   44.750   6.0443   44.827   10.528   44.713   7.3821   59.529   8.8427   63.322   5.8290 -3.792164 10.59107 
1 1 1   13   35   28 o   61.557   4.9557   44.684   5.7173   43.252   9.7270   45.440   7.0670   59.064   8.2342   64.050   5.5167 -4.985989 9.911441 
1 1 1   13   35   29 o   47.647   7.2690   31.281   6.7113   38.772   10.229   25.618   8.8933   53.207   9.9804   42.086   10.571 11.12144 14.53808 
1 1 1   13   35   30 o   39.623   11.678   0.0000   0.0000  ?   ?    27.067   9.8746  ?   ?    39.623   11.678      ?      ? 
1 1 1   13   36    0 o   94.201   3.3896   85.563   5.4947   80.914   6.2733  100.884   11.388   89.422   3.5195   98.980   5.7940 0.000000 0.000000 
1 1 1   13   36    1 o   65.682   2.1032   43.587   2.7618   41.952   3.8802   45.266   3.9318   64.426   3.0114   66.939   2.9368 -2.513077 4.206340 
1 1 1   13   36    2 o   74.889   1.9164   56.649   2.8665   59.021   4.0153   54.183   4.0935   76.510   2.6241   73.267   2.7936 3.243324 3.832712 
1 1 1   13   36    3 o   35.779   3.4820   13.246   2.4680   15.362   3.5029   11.160   3.4778   38.711   4.5244   32.846   5.2940 5.864803 6.963958 
1 1 1   13   36    4 o   79.569   1.8233   63.916   2.8980   61.892   4.1574   65.828   4.0418   78.323   2.6540   80.815   2.5006 -2.492599 3.646506 
1 1 1   13   36    5 f   27.126   4.4962   7.7704   2.3944   10.330   3.7167   5.9547   3.1306   30.868   6.2386   23.384   6.4764 7.483950 8.992477 
1 1 1   13   36    6 o   53.594   2.8596   29.919   2.8172   27.895   5.0065   30.857   3.4080   51.997   4.8142   55.190   3.0875 -3.193085 5.719202 
1 1 1   13   36    7 o   27.074   5.7361   8.0930   3.3268   8.9479   5.0553   7.4400   4.4183   28.215   8.3670   25.934   7.8489 2.280313 11.47220 
1 1 1   13   36    8 o   92.523   2.3046   86.902   4.1880   86.677   6.5658   87.057   5.4377   92.293   3.5570   92.752   2.9313 -0.4591904 4.609237 
1 1 1   13   36    9 o   36.496   4.8026   13.571   3.3630   19.794   5.4679   9.7855   4.2652   43.320   6.3110   29.672   7.2409 13.64794 9.605166 
1 1 1   13   36   10 o   42.261   4.4988   19.929   3.5108   15.174   5.4043   23.401   4.6179   36.929   7.5777   47.592   4.8515 -10.66280 8.997676 
1 1 1   13   36   11 o   30.095   5.6528   9.4895   3.6516   15.987   5.6934   4.9491   4.7595   37.708   7.8124   22.482   8.1722 15.22564 11.30568 
1 1 1   13   36   12 o   19.884   5.7172   2.5213   3.5539   1.9093   5.3886   2.9924   4.7281   19.747   8.2268   20.020   7.9413 -0.2724514 11.43433 
1 1 1   13   36   13 o   18.306   5.5253   0.8544   3.5601   0.0870   5.4574   1.4229   4.6972   18.276   7.9626   18.336   7.6625 -0.6035614E-01 11.05065 
1 1 1   13   36   14 o   45.950   5.9362   21.862   4.5728   27.811   9.6152   20.124   5.1983   48.240   10.272   43.660   5.9532 4.579758 11.87236 
1 1 1   13   36   15 o   22.286   5.7447   3.8763   3.5486   8.4273   5.3623   0.3304   4.7333   27.235   8.7188   17.337   7.4825 9.897598 11.48935 
1 1 1   13   36   16 o   35.132   7.0218   15.147   5.1556   14.386   7.6021   15.796   7.0154   34.129   10.289   36.135   9.5583 -2.006306 14.04357 
1 1 1   13   36   17 o   29.217   5.8434   11.059   4.2070   0.9527   7.5574   15.597   5.0642   21.240   9.3110   37.195   7.0631 -15.95468 11.68680 
1 1 1   13   36   18 o   82.876   3.4698   72.948   5.1476   70.740   9.6178   73.834   6.0939   81.023   5.9352   84.729   3.5961 -3.705513 6.939626 
1 1 1   13   36   19 o   72.217   3.7929   53.794   4.8266   59.600   9.5435   51.799   5.5949   73.726   6.4723   70.708   3.9563 3.017799 7.585711 
1 1 1   13   36   20 o   45.915   5.6672   26.003   4.4638   20.664   8.0983   28.333   5.3499   40.207   10.081   51.624   5.1816 -11.41699 11.33432 
1 1 1   13   36   21 o   75.196   3.8694   60.671   5.1346   60.997   9.8671   60.549   6.0129   74.060   6.6616   76.332   3.9386 -2.272247 7.738824 
1 1 1   13   36   22 o   20.742   8.2730   0.0000   0.0000  ?   ?    3.9601   5.1573  ?   ?    20.742   8.2730      ?      ? 
1 1 1   13   36   23 o   21.406   6.5938   2.0580   4.8608   6.5024   8.9682   0.2093   5.7841   24.870   10.500   17.943   7.9794 6.926645 13.18768 
1 1 1   13   36   24 o   29.131   7.0259   11.795   4.8871   10.587   8.4037   12.412   6.0074   27.645   10.682   30.617   9.1293 -2.972580 14.05182 
1 1 1   13   36   25 o   65.192   4.4557   48.090   5.5599   48.111   9.2201   48.077   6.9697   64.038   7.1989   66.346   5.2525 -2.308449 8.911416 
1 1 1   13   36   26 o   52.597   5.6345   33.878   5.5558   33.253   8.9710   34.266   7.0762   50.479   9.2290   54.715   6.4664 -4.236359 11.26893 
1 1 1   13   36   27 o   51.188   6.4046   33.833   5.6640   33.480   10.555   33.975   6.7124   47.623   11.247   54.753   6.1297 -7.130520 12.80921 
1 1 1   13   36   28 o   30.719   7.4965   15.038   6.4666   5.6899   10.171   21.380   8.3777   23.708   10.561   37.731   10.642 -14.02306 14.99298 
1 1 1   13   37    0 o   21.613   8.1464   5.8982   4.0590   4.2957   4.5984   11.553   8.6376   16.857   9.3680   26.368   13.330 0.000000 0.000000 
1 1 1   13   37    1 o   79.649   1.8671   64.102   2.9716   62.086   4.2468   66.036   4.1595   78.401   2.7084   80.896   2.5709 -2.495575 3.734290 
1 1 1   13   37    2 o   30.929   3.9050   10.128   2.3511   11.654   3.3734   8.6866   3.2786   33.560   5.0259   28.297   5.9781 5.263016 7.810080 
1 1 1   13   37    3 o   70.620   2.0089   50.409   2.8369   49.243   3.9702   51.625   4.0550   69.785   2.8446   71.455   2.8375 -1.670326 4.017848 
1 1 1   13   37    4 o   72.984   2.2246   55.194   3.1105   49.462   5.0417   58.717   3.9524   69.697   3.6169   76.271   2.5910 -6.573830 4.449173 
1 1 1   13   37    5 o  109.257   1.9392  118.250   3.8232  126.268   7.2722  115.188   4.4944  111.525   3.2603  106.989   2.1004 4.536659 3.878329 
1 1 1   13   37    6 f   45.620   5.9142   29.996   3.1945   14.891   9.1987   32.068   3.4066   34.993   11.434   56.246   3.0283 -21.25298 11.82837 
1 1 1   13   37    7 o   90.402   2.3337   80.864   4.1270   93.868   6.7344   73.043   5.2227   95.966   3.5087   84.839   3.0780 11.12705 4.667480 
1 1 1   13   37    8 o   24.699   6.0172   6.3462   3.6160   8.3422   5.4338   4.7598   4.8443   27.166   8.7848   22.232   8.2253 4.934263 12.03445 
1 1 1   13   37    9 o   14.148   4.7189  -4.6199   3.4623  -4.1230   5.0698  -5.0543   4.7398   14.713   6.8905   13.583   6.4491 1.130501 9.437707 
1 1 1   13   37   10 o   67.464   3.0054   46.781   4.0361   47.207   6.0150   46.431   5.4436   67.656   4.4453   67.273   4.0459 0.3827820 6.010803 
1 1 1   13   37   11 o   35.478   5.4412   13.979   3.7505   17.295   5.6327   11.339   5.0268   39.410   7.4185   31.546   7.9619 7.863649 10.88242 
1 1 1   13   37   12 o   61.575   3.2790   38.490   3.9956   45.034   6.2221   33.897   5.2122   65.903   4.7207   57.248   4.5524 8.655148 6.558095 
1 1 1   13   37   13 f   56.047   4.1832   32.376   4.3679   36.278   7.9033   30.659   5.2410   57.851   6.8308   54.243   4.8310 3.607548 8.366482 
1 1 1   13   37   14 o   35.637   5.6872   17.313   4.2049   5.8699   7.4467   22.670   5.0949   25.016   9.9525   46.259   5.5069 -21.24358 11.37448 
1 1 1   13   37   15 o   44.687   5.6465   24.375   4.2165   19.630   8.0558   26.165   4.9485   39.502   10.145   49.872   4.9612 -10.37036 11.29300 
1 1 1   13   37   16 o   23.746   6.5151   5.2707   4.1490   7.5314   7.5231   4.2826   4.9739   26.184   10.109   21.308   8.2213 4.876482 13.03024 
1 1 1   13   37   17 o   25.998   6.5763   6.7581   4.0892   11.771   7.4406   4.5887   4.8947   30.431   10.284   21.565   8.2000 8.865711 13.15265 
1 1 1   13   37   18 o   50.337   4.8023   25.269   4.3976   35.552   8.6323   21.665   5.1105   55.814   7.7331   44.859   5.6962 10.95518 9.604528 
1 1 1   13   37   19 o   15.279   4.9578  -3.4503   3.7600 -14.8762   7.1069   0.9910   4.4309   13.492   6.7113   17.067   7.2992 -3.575729 9.915691 
1 1 1   13   37   20 f   31.452   5.9111   13.662   4.0925   5.8497   8.0132   16.419   4.7601   24.355   10.082   38.549   6.1741 -14.19430 11.82220 
1 1 1   13   37   21 o   23.338   6.2724   4.0298   4.3194   12.046   6.9948  -0.9113   5.4915   29.862   9.9708   16.813   7.6130 13.04860 12.54489 
1 1 1   13   37   22 o   27.363   7.0675   9.6754   4.8006   11.649   8.5106   8.7545   5.8138   28.657   10.837   26.068   9.0750 2.588852 14.13505 
1 1 1   13   37   23 o   26.808   7.6292   9.2882   6.6355   13.848   8.9249   3.6525   9.9221   30.383   11.176   23.233   10.388 7.150154 15.25837 
1 1 1   13   37   24 o   22.845   6.5081   5.2391   5.0967  -2.7020   8.7162   9.3649   6.2827   19.173   8.9891   26.517   9.4137 -7.343552 13.01618 
1 1 1   13   37   25 o   26.632   7.4208   9.8070   5.9051   7.4368   8.6096   11.913   8.1146   24.756   10.361   28.509   10.626 -3.753437 14.84155 
1 1 1   13   37   26 o   20.159   6.2662   2.3958   4.8067  -0.4442   8.5502   3.7081   5.8120   19.915   9.1863   20.404   8.5249 -0.4893684 12.53241 
1 1 1   13   37   27 o   29.369   7.5675   13.250   5.9483   20.305   9.1063   7.9994   7.8560   34.625   11.377   24.112   9.9820 10.51389 15.13499 
1 1 1   13   38    0 o   42.613   4.2613   19.607   3.4652   21.113   4.8788   18.075   4.9225   44.370   5.6455   40.856   6.3846 0.000000 0.000000 
1 1 1   13   38    1 o   16.132   4.6661   1.3141   2.3950   1.6109   3.4007   1.0221   3.3736   16.515   6.6650   15.750   6.5322 0.7643728 9.332257 
1 1 1   13   38    2 o   19.304   5.0887   3.1497   2.6025   4.4920   4.1423   2.2743   3.3452   21.303   7.6356   17.305   6.7287 3.998692 10.17735 
1 1 1   13   38    3 o   50.253   3.0057   26.018   2.8486   25.882   4.9097   26.088   3.4975   49.913   4.9182   50.593   3.4566 -0.6792870 6.011359 
1 1 1   13   38    4 o   45.773   3.1128   20.882   2.7802   24.895   4.5835   18.546   3.4970   49.050   4.6722   42.496   4.1145 6.553978 6.225654 
1 1 1   13   38    5 o   28.220   5.8176   9.0699   3.6198   6.1187   5.2344   11.775   5.0114   24.242   8.5939   32.197   7.8437 -7.954872 11.63525 
1 1 1   13   38    6 o   31.125   5.4900   10.907   3.5816   15.911   5.1687   6.2844   4.9676   37.935   7.0759   24.315   8.3959 13.61966 10.97999 
1 1 1   13   38    7 o   22.623   6.2175   3.9493   4.3580   7.2797   5.4936  -1.7044   7.1577   25.820   8.8363   19.425   8.7491 6.394287 12.43492 
1 1 1   13   38    8 o   48.370   4.0746   24.798   3.9095   21.342   5.5303   28.250   5.5275   44.799   6.1724   51.941   5.3209 -7.142467 8.149249 
1 1 1   13   38    9 o   20.829   5.7738   3.3585   3.6045   1.1815   5.2942   5.2396   4.9212   18.867   8.0209   22.792   8.3074 -3.924677 11.54760 
1 1 1   13   38   10 o   54.864   3.6872   32.416   3.9070   23.734   5.6232   40.519   5.4324   47.170   5.9606   62.558   4.3419 -15.38803 7.374389 
1 1 1   13   38   11 o   16.357   5.2993  -2.3008   3.8550  -4.3874   6.3497  -1.0827   4.8514   16.505   7.7261   16.209   7.2551 0.2957649 10.59855 
1 1 1   13   38   12 o   47.910   5.0937   26.816   4.3049   22.263   7.3921   29.152   5.2956   43.219   8.8569   52.600   5.0338 -9.381592 10.18748 
1 1 1   13   38   13 o   52.758   4.9754   0.0000   0.0000  ?   ?    29.369   5.2498  ?   ?    52.758   4.9754      ?      ? 
1 1 1   13   38   14 f   66.093   3.9200   47.394   4.7165   45.006   8.5013   48.455   5.6690   63.917   6.6503   68.270   4.1519 -4.353859 7.839964 
1 1 1   13   38   15 o   37.679   7.0109   17.964   5.3264   18.942   8.0290   17.194   7.1183   38.317   10.267   37.041   9.5500 1.276085 14.02178 
1 1 1   13   38   16 o   71.301   3.8099   56.637   4.8150   48.821   8.7949   59.982   5.7539   66.454   6.6173   76.149   3.7780 -9.695648 7.619864 
1 1 1   13   38   17 o   26.744   5.9246   9.2443   4.1608  -0.0903   7.7059   13.086   4.9433   20.225   9.0954   33.262   7.5947 -13.03693 11.84926 
1 1 1   13   38   18 o   90.836   3.2691   81.673   5.2158  100.111   10.612   75.800   5.9891   96.056   5.5241   85.617   3.4976 10.43903 6.538281 
1 1 1   13   38   19 o   20.484   6.0997   2.4181   4.6342  -5.4206   8.1609   6.1487   5.6300   17.754   8.4451   23.213   8.8037 -5.458792 12.19941 
1 1 1   13   38   20 o   59.002   4.7636   40.292   5.4494   37.540   8.5750   42.157   7.0578   56.237   7.6240   61.766   5.7133 -5.528893 9.527192 
1 1 1   13   38   21 o   36.581   8.6404   0.0000   0.0000  ?   ?    17.136   6.2284  ?   ?    36.581   8.6404      ?      ? 
1 1 1   13   38   22 o   22.314   6.5724   3.7588   4.7783   9.3331   7.9323   0.5840   5.9864   26.384   10.340   18.245   8.1155 8.139002 13.14475 
1 1 1   13   38   23 o   35.203   11.472   19.420   9.2596   19.420   9.2596  ?   ?    35.203   11.472  ?   ?       ?      ? 
1 1 1   13   38   24 o   20.647   6.3748   2.9850   4.8113  -1.1611   9.4908   4.4191   5.5816   20.359   9.5006   20.935   8.5023 -0.5756226 12.74958 
1 1 1   13   38   25 o   15.820   5.4006  -5.7052   4.8606  -6.4741   8.3293  -5.3081   5.9855   16.951   8.1817   14.689   7.0516 2.262667 10.80122 
1 1 1   13   38   26 f   17.934   6.0224  -2.3591   5.7670   1.2082   8.7434  -5.1062   7.6726   19.661   9.1530   16.208   7.8295 3.452301 12.04487 
1 1 1   13   39    0 o   26.965   8.4214   10.621   4.2544   9.9855   4.8169   12.876   9.0715   26.599   9.8118   27.331   13.690 0.000000 0.000000 
1 1 1   13   39    1 o   61.457   2.5853   39.000   3.1327   36.399   4.7507   41.001   4.1671   59.490   3.9928   63.423   3.2851 -3.933086 5.170561 
1 1 1   13   39    2 o   41.782   3.7488   17.924   2.9046   26.944   4.5223   11.590   3.7895   51.010   4.4328   32.553   6.0469 18.45720 7.497609 
1 1 1   13   39    3 o   67.173   2.9866   45.989   3.9639   42.893   5.1538   50.474   6.2023   64.555   3.9918   69.791   4.4435 -5.236382 5.973153 
1 1 1   13   39    4 o   59.511   3.3032   36.801   3.9025   36.333   5.2011   37.404   5.9034   59.215   4.3918   59.807   4.9354 -0.5923119 6.606470 
1 1 1   13   39    5 o   59.630   4.8759   40.822   4.6652   34.842   9.7184   42.612   5.3180   55.034   8.8294   64.225   4.1401 -9.190681 9.751853 
1 1 1   13   39    6 f   78.236   2.7739   62.767   4.3037   65.480   6.5797   60.739   5.6896   79.577   4.1342   76.895   3.6996 2.682266 5.547806 
1 1 1   13   39    7 f   21.003   6.1312   2.8403   4.2689   4.7069   5.4088  -0.2431   6.9516   22.278   8.5779   19.728   8.7627 2.549561 12.26233 
1 1 1   13   39    8 o   73.177   2.9600   55.868   4.3036   51.538   6.2822   59.696   5.9075   70.307   4.4677   76.048   3.8841 -5.740685 5.920012 
1 1 1   13   39    9 o   22.446   5.6537   4.5861   3.7898  -2.4781   6.0224   9.2175   4.8764   16.990   7.7846   27.903   8.2011 -10.91303 11.30745 
1 1 1   13   39   10 o   88.067   2.9198   79.187   4.8521   84.801   8.4990   76.473   5.9099   89.829   4.7307   86.305   3.4239 3.523331 5.839692 
1 1 1   13   39   11 o   26.475   6.3212   7.9558   3.7883   9.7075   6.6405   7.1107   4.6125   28.180   9.7095   24.770   8.0967 3.409555 12.64242 
1 1 1   13   39   12 o   92.787   2.9538   89.549   5.0913   89.684   9.0322   89.487   6.1639   92.155   4.9005   93.419   3.2991 -1.263756 5.907571 
1 1 1   13   39   13 o   14.876   6.8743   0.0000   0.0000  ?   ?   -2.6716   4.8155  ?   ?    14.876   6.8743      ?      ? 
1 1 1   13   39   14 o   66.537   4.0534   51.339   4.7858   38.754   8.3145   57.575   5.8525   58.637   7.0899   74.438   3.9311 -15.80098 8.106779 
1 1 1   13   39   15 o   24.641   6.4256   7.0732   4.4406   2.2745   7.5034   9.6598   5.5089   21.435   9.3378   27.847   8.8293 -6.412399 12.85111 
1 1 1   13   39   16 o   27.520   6.8804   9.8660   4.7573   8.0488   7.7696   10.956   6.0171   25.900   10.210   29.140   9.2265 -3.240219 13.76089 
1 1 1   13   39   17 o   19.363   6.1561  -0.7298   4.5620   4.8724   8.3319  -3.1283   5.4518   23.391   10.007   15.335   7.1733 8.056444 12.31227 
1 1 1   13   39   18 f   27.329   6.0627   9.6547   4.9082  -4.2794   8.5243   16.565   6.0031   18.446   8.7083   36.212   8.4375 -17.76574 12.12541 
1 1 1   13   39   19 o   33.187   7.0156   14.544   4.7346   17.760   8.5758   13.134   5.6785   34.542   11.023   31.833   8.6817 2.709118 14.03118 
1 1 1   13   39   20 o   44.318   6.2781   25.646   5.0883   23.225   8.8553   26.839   6.2171   40.081   10.802   48.556   6.4020 -8.474979 12.55626 
1 1 1   13   39   21 o   28.170   10.771   11.595   8.4831   11.595   8.4831  ?   ?    28.170   10.771  ?   ?       ?      ? 
1 1 1   13   39   22 o   21.032   6.3273   3.8536   4.5440   0.1478   8.8962   5.1617   5.2855   20.524   9.4282   21.540   8.4410 -1.015978 12.65466 
1 1 1   13   39   23 o   57.017   5.1719   38.077   5.6124   42.238   9.6322   35.938   6.9058   57.930   8.3137   56.104   6.1544 1.825531 10.34381 
1 1 1   13   39   24 o   23.728   7.0914   5.6746   5.9172   15.398   9.4956  -0.4983   7.5658   29.130   11.335   18.327   8.5251 10.80369 14.18273 
1 1 1   13   40    0 o   17.247   11.219   2.0841   9.0192   2.0841   9.0192   2.0841   9.0192   17.247   11.219   17.247   11.219 0.000000 0.000000 
1 1 1   13   40    1 o   48.255   5.8363   25.232   4.6004   23.681   5.2063   30.757   9.8257   47.081   5.5291   49.430   10.280 -2.349461 11.67257 
1 1 1   13   40    2 o   53.181   5.1077   27.583   4.7164   23.901   5.3391   40.662   10.064   47.223   5.6530   59.139   8.5087 -11.91566 10.21539 
1 1 1   13   40    3 o   45.573   6.2944   29.642   4.8155   34.563   5.5918   15.519   9.4732   57.266   4.8823   33.879   11.604 23.38705 12.58883 
1 1 1   13   40    4 o   50.103   3.9461   26.943   3.9435   25.500   5.6682   28.297   5.4901   48.650   5.8254   51.555   5.3245 -2.904232 7.892155 
1 1 1   13   40    5 o   28.497   7.1969   9.5759   4.7261   10.200   9.7470   9.3842   5.4039   29.091   11.445   27.904   8.7284 1.186165 14.39376 
1 1 1   13   40    6 o   30.339   6.2393   10.448   3.9900   15.428   6.5380   7.4931   5.0368   35.339   9.1722   25.338   8.4609 10.00101 12.47864 
1 1 1   13   40    7 o   18.325   5.7162  -0.9109   3.9750   3.4343   6.6535  -3.3224   4.9568   21.914   9.1362   14.736   6.8723 7.178213 11.43238 
1 1 1   13   40    8 f   29.693   6.4407   10.628   4.1489   12.667   6.4289   9.1722   5.4313   31.819   9.4353   27.567   8.7697 4.251902 12.88148 
1 1 1   13   40    9 o   31.246   6.3186   11.923   4.0951   12.787   6.4109   11.327   5.3224   31.918   9.4104   30.575   8.4346 1.343214 12.63721 
1 1 1   13   40   10 o   65.248   4.0565   46.003   5.0155   46.081   8.5317   45.962   6.2000   64.478   6.6159   66.017   4.6958 -1.538620 8.113006 
1 1 1   13   40   11 o   44.342   5.2916   21.167   4.4350   31.479   7.3813   15.340   5.5482   52.865   6.9812   35.819   7.9541 17.04644 10.58323 
1 1 1   13   40   12 o   46.080   5.5960   26.644   4.6674   18.678   7.4106   31.882   6.0090   37.920   9.7251   54.240   5.5392 -16.31990 11.19195 
1 1 1   13   40   13 o   53.983   4.6092   32.462   4.8053   33.651   7.9010   31.764   6.0536   53.998   7.3160   53.969   5.6084 0.2911758E-01 9.218366 
1 1 1   13   40   14 o   20.067   6.4755  -0.5155   5.6360  -1.6078   7.2321   1.1738   8.9940   18.503   8.5000   21.631   9.7714 -3.128304 12.95107 
1 1 1   13   40   15 o   45.786   5.6907   25.339   4.8718   25.867   8.0604   25.035   6.1153   44.621   9.3341   46.952   6.5123 -2.330692 11.38134 
1 1 1   13   40   16 o   22.722   6.5269   5.4062   4.5640   6.2742   7.2686   4.8413   5.8642   23.711   9.6780   21.733   8.7600 1.977800 13.05381 
1 1 1   13   40   17 o   21.786   6.5095   3.3080   4.6601   8.0421   8.0395   0.9125   5.7188   25.352   10.241   18.219   8.0382 7.133251 13.01896 
1 1 1   13   40   18 o   28.191   6.7383   10.763   4.4257   10.699   7.5441   10.796   5.4649   27.682   10.260   28.700   8.7378 -1.017902 13.47655 
1 1 1   13   40   19 o   26.543   6.7908   7.7088   4.7500   16.290   7.9499   2.9443   5.9236   33.189   10.615   19.897   8.4723 13.29210 13.58160 
1 1 1   13   40   20 o   76.403   4.8465   0.0000   0.0000  ?   ?    63.241   7.4058  ?   ?    76.403   4.8465      ?      ? 
1 1 1   13   40   21 o   38.403   6.9785   19.908   5.0594   23.275   9.3381   18.509   6.0195   38.639   11.346   38.167   8.1277 0.4721527 13.95705 
1 1 1   13   40   22 o   45.531   10.869   32.137   9.7741   32.137   9.7741  ?   ?    45.531   10.869  ?   ?       ?      ? 
1 1 1   13   41    0 o   73.638   7.7820   59.843   11.234   59.843   11.234   59.843   11.234   73.638   7.7820   73.638   7.7820 0.000000 0.000000 
1 1 1   13   41    1 o   35.915   7.8192   16.359   7.0477   5.6590   9.6048   28.840   10.373   25.519   10.824   46.311   11.287 -20.79230 15.63850 
1 1 1   13   41    2 o   31.890   8.0939   13.725   6.6487   11.302   9.4542   16.096   9.3521   29.675   11.363   34.105   11.529 -4.430708 16.18784 
1 1 1   13   41    3 o   68.780   4.6829   52.882   6.2019   54.549   7.8985   50.203   10.015   71.209   5.5461   66.352   7.5472 4.856682 9.365805 
1 1 1   13   41    4 o   31.323   7.2180   12.954   5.1706   13.852   6.3644   11.209   8.8679   33.175   9.2494   29.471   11.084 3.703775 14.43602 
1 1 1   13   41    5 o   37.964   11.175   0.0000   0.0000  ?   ?    19.838   9.0471  ?   ?    37.964   11.175      ?      ? 
1 1 1   13   41    6 o   31.510   6.9004   13.522   5.5872   19.251   7.0383   3.7609   9.1873   39.234   9.1324   23.787   10.347 15.44782 13.80085 
1 1 1   13   41    7 o   16.735   5.3036  -1.2621   3.8550  -6.9988   6.4922   1.8621   4.7911   15.171   7.2980   18.299   7.6974 -3.127560 10.60714 
1 1 1   13   41    8 o   51.054   4.6230   28.518   4.5679   31.806   7.6060   26.663   5.7129   52.715   7.2143   49.393   5.7831 3.322056 9.246097 
1 1 1   13   41    9 o   22.298   6.1532   5.2172   3.9638   4.4540   6.1372   5.7635   5.1920   21.885   8.9062   22.712   8.4928 -0.8268452 12.30649 
1 1 1   13   41   10 f   47.428   5.1303   24.111   4.5727   34.767   7.9873   18.916   5.5771   54.756   7.2936   40.100   7.2169 14.65552 10.26066 
1 1 1   13   41   11 o   36.908   6.0267   18.292   4.6055   11.043   7.1862   23.345   5.9996   28.500   10.073   45.315   6.6199 -16.81540 12.05346 
1 1 1   13   41   12 o   30.693   8.7828   0.0000   0.0000  ?   ?    12.229   5.6663  ?   ?    30.693   8.7828      ?      ? 
1 1 1   13   41   13 o   40.159   6.0425   19.469   4.6245   25.735   7.5498   15.706   5.8505   45.122   8.6755   35.196   8.4132 9.926167 12.08500 
1 1 1   13   41   14 o   22.639   6.8147   4.3876   5.4069   2.1267   7.2510   7.2191   8.1146   20.549   9.0607   24.729   10.182 -4.179295 13.62939 
1 1 1   13   41   15 o   47.396   5.8499   29.846   4.9347   20.405   8.0552   35.518   6.2434   38.021   10.327   56.770   5.4988 -18.74906 11.69976 
1 1 1   13   41   16 o   24.135   6.7934   6.6094   4.6481   9.4316   8.1824   5.2648   5.6478   26.370   10.451   21.900   8.6819 4.469263 13.58672 
1 1 1   13   41   17 o   56.909   4.7462   33.155   5.0338   51.670   9.4719   25.868   5.9424   66.129   7.1617   47.689   6.2303 18.43962 9.492489 
1 1 1   13   41   18 o   38.350   7.1016   21.512   5.9794   12.914   8.6408   29.412   8.2828   29.212   10.950   47.488   9.0462 -18.27560 14.20329 
1 1 1   13   41   19 f   56.208   6.1423   40.819   6.5768   32.886   9.2888   48.793   9.3132   48.767   9.8685   63.649   7.3161 -14.88148 12.28462 
1 1 1   13   41   20 o   59.123   5.4264   43.801   6.3827   39.483   8.5202   49.323   9.6351   55.929   7.6170   62.317   7.7308 -6.387539 10.85282 
1 1 1   13   42    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   42    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   42    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   42    3 o   49.171   10.543   0.0000   0.0000  ?   ?    32.725   10.069  ?   ?    49.171   10.543      ?      ? 
1 1 1   13   42    4 o   22.585   10.049   0.0000   0.0000  ?   ?    2.6439   9.1836  ?   ?    22.585   10.049      ?      ? 
1 1 1   13   42    5 o   38.831   11.417   0.0000   0.0000  ?   ?    22.206   9.4487  ?   ?    38.831   11.417      ?      ? 
1 1 1   13   42    6 o   31.111   7.5432   11.103   5.6608   5.3011   6.8500   23.600   10.053   22.835   9.3703   39.386   11.823 -16.55109 15.08631 
1 1 1   13   42    7 o   20.678   6.5881   1.1234   5.5144   1.0705   6.7779   1.2269   9.4841   19.513   8.6616   21.842   9.9291 -2.328617 13.17613 
1 1 1   13   42    8 o   22.874   6.9412   4.4155   5.5902   3.0004   7.2063   6.5538   8.8584   21.169   9.1855   24.579   10.409 -3.410332 13.88237 
1 1 1   13   42    9 o   68.435   3.6006   50.638   4.8392   51.885   7.6128   49.792   6.2688   68.638   5.5456   68.231   4.5938 0.4066925 7.201149 
1 1 1   13   42   10 o   52.009   4.6592   29.724   4.7361   40.100   7.5215   22.908   6.0965   59.498   6.3208   44.520   6.8469 14.97829 9.318395 
1 1 1   13   42   11 o   49.810   5.5154   30.828   4.9574   26.467   8.2111   33.329   6.2188   44.767   9.4629   54.853   5.6686 -10.08543 11.03087 
1 1 1   13   42   12 o   23.491   8.8741   0.0000   0.0000  ?   ?    6.6835   5.7016  ?   ?    23.491   8.8741      ?      ? 
1 1 1   13   42   13 o   24.023   6.7359   7.0262   4.7857   5.9426   7.9302   7.6469   6.0017   23.512   9.8973   24.534   9.1397 -1.022362 13.47186 
1 1 1   13   42   14 o   33.304   6.8021   15.222   4.6867   16.027   7.7129   14.750   5.9011   33.070   10.443   33.539   8.7183 -0.4690247 13.60419 
1 1 1   13   42   15 o   23.213   6.9190   5.7664   5.4899   4.7143   8.4681   6.5292   7.2104   22.813   9.9289   23.614   9.6389 -0.8008900 13.83803 
1 1 1   13   42   16 o   19.390   6.2392   0.0273   5.4002  -2.7831   7.8565   2.5444   7.4351   18.115   8.5004   20.665   9.1352 -2.550140 12.47831 
1 1 1   13   42   17 o   31.688   7.4679   15.912   5.6811   12.958   8.3033   18.511   7.7898   28.506   10.724   34.870   10.396 -6.364113 14.93571 
1 1 1   13   42   18 o   21.705   6.7557   5.2768   5.7919   2.7205   8.4008   7.5928   7.9961   20.281   9.2530   23.129   9.8458 -2.847965 13.51138 
1 1 1   13   43    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   43    9 o   58.958   6.4984   39.875   7.6626   39.875   7.6626  ?   ?    58.958   6.4984  ?   ?       ?      ? 
1 1 1   13   43   10 o   25.360   9.8439   8.4719   7.1534   8.4719   7.1534  ?   ?    25.360   9.8439  ?   ?       ?      ? 
1 1 1   13   43   11 o   38.238   10.020   20.494   7.7555   20.494   7.7555  ?   ?    38.238   10.020  ?   ?       ?      ? 
1 1 1   13   43   12 o   70.373   4.4236   56.418   6.2082   61.604   8.8763   51.451   8.6861   73.874   6.0077   66.873   6.4945 7.001465 8.847121 
1 1 1   13   43   13 o   29.571   10.361   13.032   7.5878   13.032   7.5878  ?   ?    29.571   10.361  ?   ?       ?      ? 
1 1 1   13   43   14 o   48.789   6.5535   32.167   6.1399   35.271   9.1510   29.626   8.2804   50.846   9.3485   46.731   9.1871 4.115772 13.10710 
1 1 1   13   43   15 o   19.308   6.2418  -1.0007   5.5118   7.9617   8.5089  -7.4804   7.2350   23.594   10.104   15.021   7.3319 8.572748 12.48354 
1 1 1   13   44    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   44   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   45    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   45    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   45    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   45    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   45    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   45    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   45    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0    0 o  329.809   3.8582  1088.64   25.442  1088.64   25.442  1088.64   25.442  329.809   3.8582  329.809   3.8582 0.000000 0.000000 
1 1 1   14    0    1 o  157.719   2.8393  252.197   8.2936  242.061   14.657  256.970   10.059  155.272   4.7295  160.167   3.1428 0.000000 0.000000 
1 1 1   14    0    2 o  155.080   2.8417  234.768   8.0807  257.349   15.017  225.564   9.5871  160.117   4.6983  150.043   3.1980 0.000000 0.000000 
1 1 1   14    0    3 o  420.155   3.2205  1767.99   27.054  1773.53   38.179  1762.42   38.343  420.818   4.5375  419.492   4.5714 0.000000 0.000000 
1 1 1   14    0    4 o   86.064   2.8582   74.333   4.8867   69.266   6.6742   80.189   7.1745   82.893   4.0464   89.235   4.0378 0.000000 0.000000 
1 1 1   14    0    5 o  379.908   3.4533  1458.26   23.182  1419.66   44.613  1472.54   27.133  376.265   5.9317  383.550   3.5378 0.000000 0.000000 
1 1 1   14    0    6 o   84.395   3.5762   76.144   5.1806   63.858   9.8210   80.881   6.0980   79.080   6.2874   89.709   3.4095 0.000000 0.000000 
1 1 1   14    0    7 o  100.995   3.3609  102.934   6.4204  102.442   10.910  103.195   7.9411  100.682   5.4517  101.309   3.9321 0.000000 0.000000 
1 1 1   14    0    8 o   35.357   8.0288   13.753   4.8074   23.406   8.9906   9.8876   5.6890   44.237   11.788   26.476   10.904 0.000000 0.000000 
1 1 1   14    0    9 o  234.238   2.3409  548.959   10.950  539.672   15.098  559.267   15.906  232.154   3.2531  236.322   3.3669 0.000000 0.000000 
1 1 1   14    0   10 o   36.693   6.2965   15.660   4.0019   13.216   5.5124   18.383   5.8192   32.697   9.7030   40.689   8.0271 0.000000 0.000000 
1 1 1   14    0   11 o   33.128   6.9444   13.814   4.2022   18.862   6.0781   9.1913   5.8163   41.070   8.3561   25.186   11.094 0.000000 0.000000 
1 1 1   14    0   12 o   82.002   2.9981   68.292   4.8509   72.140   6.5910   63.744   7.1652   84.615   3.9127   79.389   4.5439 0.000000 0.000000 
1 1 1   14    0   13 f  122.850   2.3573  151.253   5.7798  145.964   8.0388  156.912   8.3159  120.624   3.3378  125.076   3.3296 0.000000 0.000000 
1 1 1   14    0   14 o  170.606   2.2704  291.707   7.7370  294.603   10.806  288.661   11.083  171.482   3.1532  169.730   3.2674 0.000000 0.000000 
1 1 1   14    0   15 o  114.251   2.8845  129.931   6.2426  127.171   7.6692  135.351   10.747  112.555   3.4138  115.947   4.6505 0.000000 0.000000 
1 1 1   14    0   16 o   65.570   4.3192   45.490   5.2761   40.042   8.6446   48.725   6.6605   61.924   7.1419   69.217   4.8597 0.000000 0.000000 
1 1 1   14    0   17 o  100.574   2.5926  101.679   5.1991  104.119   7.3939   99.292   7.3121  101.776   3.6426   99.373   3.6902 0.000000 0.000000 
1 1 1   14    0   18 o  142.572   3.1651  200.333   7.8246  196.436   9.0122  212.264   15.770  139.972   3.2231  145.172   5.4483 0.000000 0.000000 
1 1 1   14    0   19 o   13.851   9.0051  -0.0073   5.8024  -0.0073   5.8024  -0.0073   5.8024   13.851   9.0051   13.851   9.0051 0.000000 0.000000 
1 1 1   14    0   20 o   24.907   7.6365   8.9934   4.1843   11.674   5.7547   5.9860   6.0950   29.557   10.655   20.258   10.942 0.000000 0.000000 
1 1 1   14    0   21 o   14.377   6.5390   0.1089   4.2782   2.2757   5.9972  -2.1365   6.1049   15.990   9.8505   12.765   8.6023 0.000000 0.000000 
1 1 1   14    0   22 o   33.276   7.3700   13.891   4.3001   12.251   5.7827   15.920   6.4314   30.536   10.533   36.017   10.311 0.000000 0.000000 
1 1 1   14    0   23 o   22.074   7.7533   7.3318   4.1242   7.9249   5.6043   6.6312   6.0911   23.052   10.863   21.096   11.065 0.000000 0.000000 
1 1 1   14    0   24 o   99.134   2.7695   98.791   5.4656   95.474   7.5055  102.535   7.9750   97.367   3.8675  100.902   3.9652 0.000000 0.000000 
1 1 1   14    0   25 o   30.288   6.7829   12.433   4.5441   20.016   6.2632   4.0045   6.6029   42.403   8.2715   18.173   10.752 0.000000 0.000000 
1 1 1   14    0   26 o   16.754   6.9441   1.2552   4.4983   7.1779   6.2401  -5.1524   6.4905   21.851   11.266   11.657   8.1216 0.000000 0.000000 
1 1 1   14    0   27 o   15.890   6.9872   0.9532   4.5831  -2.7028   6.3821   4.8461   6.5858   12.748   8.6611   19.033   10.967 0.000000 0.000000 
1 1 1   14    0   28 f   50.242   4.8589   26.332   4.7305   24.083   6.3382   29.160   7.1075   48.095   6.7636   52.389   6.9777 0.000000 0.000000 
1 1 1   14    0   29 o   30.381   8.2359   12.904   4.7565   11.612   7.0114   14.005   6.4740   28.163   12.172   32.600   11.098 0.000000 0.000000 
1 1 1   14    0   30 o   20.854   8.3087   6.0311   5.0998   5.1553   6.5537   7.3755   8.1198   19.285   11.002   22.424   12.454 0.000000 0.000000 
1 1 1   14    0   31 o   45.608   5.7881   22.720   4.7805   25.497   6.9873   20.277   6.5548   48.965   7.5255   42.250   8.7963 0.000000 0.000000 
1 1 1   14    0   32 o   19.677   7.5584   3.4121   5.4303  -8.6724   8.9225   10.522   6.8438   12.945   9.1546   26.408   12.030 0.000000 0.000000 
1 1 1   14    0   33 o   15.087   6.6495  -0.2363   4.3309  -5.1402   5.9089   5.4565   6.3664   10.819   7.5974   19.354   10.915 0.000000 0.000000 
1 1 1   14    0   34 o   55.712   4.5838   33.137   4.8604   38.878   6.6978   26.751   7.0641   61.197   5.5587   50.227   7.2901 0.000000 0.000000 
1 1 1   14    0   35 o   48.910   7.8258   30.898   5.7108   33.688   6.7411   23.805   10.748   56.561   6.0831   41.259   14.421 0.000000 0.000000 
1 1 1   14    0   36 o   29.382   7.8711   12.466   4.4746   14.708   6.1809   9.9969   6.4861   33.515   10.533   25.249   11.700 0.000000 0.000000 
1 1 1   14    0   37 o   45.371   6.5390   23.395   5.0782   25.428   8.4297   22.236   6.3622   46.000   10.536   44.743   7.7478 0.000000 0.000000 
1 1 1   14    0   38 o   11.387   5.7432  -6.5018   4.8060  -7.6975   8.5498  -5.9495   5.8109   12.570   8.9061   10.203   7.2539 0.000000 0.000000 
1 1 1   14    0   39 o   70.634   4.5939   52.760   6.3264   54.217   9.6710   51.669   8.3642   71.238   6.9073   70.030   6.0586 0.000000 0.000000 
1 1 1   14    0   40 o   15.619   7.2524   0.7107   5.5697  -2.3061   8.8241   2.7086   7.1809   14.783   10.095   16.454   10.415 0.000000 0.000000 
1 1 1   14    0   41 o   72.697   4.6664   57.527   6.5500   47.691   9.4633   66.573   9.0751   65.923   7.3350   79.470   5.7706 0.000000 0.000000 
1 1 1   14    0   42 o   15.790   7.1743  -2.4813   5.5553 -11.4006   7.5128   8.2790   8.2519   10.183   7.3969   21.397   12.295 0.000000 0.000000 
1 1 1   14    0   43 o   17.005   10.898   3.5030   8.0774   3.5030   8.0774   3.5030   8.0774   17.005   10.898   17.005   10.898 0.000000 0.000000 
1 1 1   14    0   44 o   18.441   7.9047   3.5796   5.9383   10.895   8.3919  -3.7574   8.4042   23.562   12.807   13.321   9.2695 0.000000 0.000000 
1 1 1   14    0   45 o   23.556   12.940   11.139   8.6413   11.139   8.6413   11.139   8.6413   23.556   12.940   23.556   12.940 0.000000 0.000000 
1 1 1   14    0   46 o   25.172   8.9733   13.001   6.2882   6.5856   8.9403   19.282   8.8462   18.421   11.642   31.923   13.658 0.000000 0.000000 
1 1 1   14    1    0 o  158.909   3.2129  252.973   10.202  252.973   10.202  252.973   10.202  158.909   3.2129  158.909   3.2129 0.000000 0.000000 
1 1 1   14    1    1 o  183.199   1.8404  335.596   6.7384  328.902   9.3238  342.914   9.7494  181.290   2.5715  185.108   2.6334 -3.818222 3.680717 
1 1 1   14    1    2 o  202.228   1.7320  408.965   6.9307  411.077   10.615  407.396   9.1504  202.673   2.6187  201.783   2.2674 0.8901215 3.463912 
1 1 1   14    1    3 o  171.072   1.8149  292.443   6.1987  299.770   9.0842  286.059   8.4796  173.072   2.6244  169.073   2.5077 3.998627 3.629874 
1 1 1   14    1    4 o   76.698   2.4097   58.859   3.6950   60.714   5.3106   57.118   5.1444   77.868   3.4100   75.527   3.4057 2.341263 4.819402 
1 1 1   14    1    5 o  160.921   1.6045  259.182   5.1618  250.538   7.3009  267.821   7.2988  158.236   2.3070  163.606   2.2306 -5.369919 3.209012 
1 1 1   14    1    6 o   70.382   2.5441   49.128   3.5634   44.428   4.7667   55.081   5.3649   66.604   3.5784   74.159   3.6172 -7.555267 5.088121 
1 1 1   14    1    7 o  143.331   1.7946  205.602   5.1021  205.596   6.7931  205.608   7.7279  143.337   2.3696  143.326   2.6959 0.1049805E-01 3.589300 
1 1 1   14    1    8 o  142.429   1.6333  203.042   4.6458  202.278   6.7498  203.730   6.4041  142.172   2.3738  142.687   2.2441 -0.5148621 3.266647 
1 1 1   14    1    9 o  158.867   1.7077  252.693   5.3594  251.973   8.2444  253.220   7.0530  158.661   2.5981  159.074   2.2169 -0.4127350 3.415395 
1 1 1   14    1   10 o  195.309   1.7211  379.544   6.6148  394.078   10.410  369.703   8.5663  198.412   2.6234  192.205   2.2284 6.206604 3.442134 
1 1 1   14    1   11 o  207.948   1.7433  432.395   7.1491  435.436   11.092  430.235   9.3502  208.557   2.6593  207.340   2.2548 1.217407 3.486557 
1 1 1   14    1   12 o  152.879   1.9564  236.360   5.6173  227.047   9.7036  241.054   6.8890  150.558   3.2225  155.199   2.2194 -4.641129 3.912870 
1 1 1   14    1   13 o  100.365   2.2807  101.898   4.2756   98.074   7.4674  103.762   5.2151   98.920   3.7745  101.811   2.5612 -2.890953 4.561406 
1 1 1   14    1   14 o  121.108   1.8590  147.431   4.4159  143.763   6.9163  149.954   5.7376  119.817   2.8862  122.399   2.3438 -2.582016 3.717997 
1 1 1   14    1   15 o  114.499   2.0591  131.217   4.7136  134.579   6.7797  128.071   6.5578  115.917   2.9244  113.081   2.8996 2.836067 4.118228 
1 1 1   14    1   16 o   55.236   4.5077   0.0000   0.0000  ?   ?    30.633   4.9797  ?   ?    55.236   4.5077      ?      ? 
1 1 1   14    1   17 o   40.295   4.3221   16.280   3.4682   17.185   5.2003   15.555   4.6545   41.290   6.2973   39.301   5.9216 1.988537 8.644125 
1 1 1   14    1   18 o  110.435   1.7971  121.988   3.9671  118.070   5.5015  126.232   5.7258  108.590   2.5332  112.279   2.5498 -3.689598 3.594219 
1 1 1   14    1   19 o  120.406   1.9163  145.204   4.6144  145.343   6.4981  145.061   6.5537  120.466   2.6971  120.347   2.7229 0.1186752 3.832508 
1 1 1   14    1   20 o   98.145   2.1413   96.776   4.1336   97.914   5.3956   95.158   6.4315   98.865   2.7288   97.425   3.3008 1.440720 4.282667 
1 1 1   14    1   21 o   23.548   5.6914   5.1271   3.1804   4.7892   4.1275   5.6211   4.9899   22.557   7.6592   24.538   8.4204 -1.981833 11.38272 
1 1 1   14    1   22 o  109.921   1.8527  121.024   4.0722  121.958   5.8243  120.132   5.6958  110.334   2.6394  109.507   2.6006 0.8261719 3.705394 
1 1 1   14    1   23 o   60.014   2.7267   36.171   3.2726   36.079   4.6482   36.261   4.6083   59.937   3.8776   60.091   3.8345 -0.1543579 5.453301 
1 1 1   14    1   24 o   37.564   4.3831   14.604   3.1377   10.519   4.3271   19.134   4.5566   31.576   7.0344   43.553   5.2310 -11.97776 8.766174 
1 1 1   14    1   25 f   20.029   5.3989   2.4182   3.1471  -0.0853   4.4678   4.8837   4.4338   17.130   7.3279   22.928   7.9305 -5.798342 10.79776 
1 1 1   14    1   26 o   61.657   2.8133   38.212   3.4671   36.467   4.8767   39.996   4.9302   60.228   4.0486   63.087   3.9075 -2.858337 5.626663 
1 1 1   14    1   27 o   36.206   4.9962   13.132   3.3882   16.705   5.6789   11.156   4.2220   39.863   7.4003   32.550   6.7146 7.312813 9.992497 
1 1 1   14    1   28 o   68.394   2.9149   48.022   3.9106   39.911   5.7677   54.923   5.3202   62.887   4.5857   73.902   3.5996 -11.01417 5.829720 
1 1 1   14    1   29 f   18.111   5.1456  -0.8331   3.2941   4.9244   4.7590  -6.1286   4.5641   23.221   8.1982   13.000   6.2210 10.22047 10.29128 
1 1 1   14    1   30 o   31.616   6.6300   4.4315   4.5802  -0.8802   5.2032   22.713   9.6529   17.721   7.7475   45.510   10.761 -27.78917 13.25991 
1 1 1   14    1   31 f   83.888   2.5591   71.367   4.2255   73.954   5.5647   67.845   6.4937   85.754   3.2446   82.023   3.9585 3.730659 5.118298 
1 1 1   14    1   32 o   59.082   2.9497   35.434   3.4707   32.889   5.0159   37.773   4.8075   57.002   4.3998   61.163   3.9301 -4.160877 5.899441 
1 1 1   14    1   33 o   43.267   4.1356   19.067   3.4931   20.009   5.6388   18.480   4.4498   44.011   6.4061   42.523   5.2322 1.488499 8.271258 
1 1 1   14    1   34 o   18.234   5.3858   0.4648   3.2791   2.9958   5.1595  -1.2502   4.2472   21.040   8.3115   15.429   6.8517 5.610534 10.77155 
1 1 1   14    1   35 o   55.277   3.0845   31.188   3.3924   35.367   4.8635   27.227   4.7344   58.943   4.1256   51.610   4.5866 7.333023 6.169076 
1 1 1   14    1   36 o   46.401   3.8226   22.536   3.4863   23.641   4.6029   21.049   5.3394   47.923   4.8024   44.879   5.9486 3.044186 7.645195 
1 1 1   14    1   37 o   21.331   5.5094   2.5187   3.5672   8.3208   5.0983  -3.0464   4.9930   27.320   8.4645   15.343   7.0544 11.97718 11.01871 
1 1 1   14    1   38 o   50.169   3.6976   26.315   3.7038   27.891   5.2226   24.719   5.2536   51.757   5.0453   48.582   5.4069 3.174583 7.395270 
1 1 1   14    1   39 o   48.338   4.3776   24.720   4.1808   30.441   6.2005   19.950   5.6613   53.618   5.7821   43.057   6.5742 10.56085 8.755174 
1 1 1   14    1   40 o   23.686   6.0301   5.5876   3.8545   2.1548   5.3670   9.2443   5.5393   19.569   8.1850   27.803   8.8575 -8.234959 12.06024 
1 1 1   14    1   41 o   28.057   6.4227   9.5614   4.1419   8.1989   5.8024   10.977   5.9143   26.287   9.0743   29.826   9.0919 -3.538702 12.84540 
1 1 1   14    1   42 o   20.218   6.2668   1.4076   4.6373   0.5552   5.7562   2.9838   7.8274   18.336   8.0803   22.100   9.5811 -3.764072 12.53351 
1 1 1   14    1   43 o   21.354   5.9578   2.5175   4.3543  -4.5259   6.1065   9.8033   6.2107   15.484   7.3368   27.223   9.3890 -11.73872 11.91563 
1 1 1   14    1   44 o   17.298   7.8063   0.0000   0.0000  ?   ?   -0.3286   5.7260  ?   ?    17.298   7.8063      ?      ? 
1 1 1   14    1   45 o   22.999   6.2284   5.7888   4.2386   9.8210   6.0818   1.9805   5.9104   26.925   9.2906   19.074   8.2981 7.851368 12.45688 
1 1 1   14    1   46 o   19.261   6.1947   1.7452   4.8579   0.3449   5.8640   4.8083   8.6732   17.070   7.7724   21.452   9.6481 -4.382818 12.38937 
1 1 1   14    2    0 o  330.856   2.7417  1095.34   18.139  1095.34   18.139  1095.34   18.139  330.856   2.7417  330.856   2.7417 0.000000 0.000000 
1 1 1   14    2    1 o  162.007   2.0015  262.758   6.4184  263.130   8.4933  262.264   9.8002  162.151   2.6190  161.863   3.0273 0.2878418 4.002946 
1 1 1   14    2    2 o  535.644   3.2032  2874.68   34.308  2829.59   47.885  2922.23   49.177  531.336   4.5061  539.952   4.5539 -8.615417 6.406430 
1 1 1   14    2    3 o  256.684   2.1693  655.481   10.885  678.519   17.475  640.875   13.914  260.319   3.3564  253.048   2.7493 7.271622 4.338679 
1 1 1   14    2    4 o  285.955   2.5406   0.0000   0.0000  ?   ?   818.302   14.530  ?   ?   285.955   2.5406      ?      ? 
1 1 1   14    2    5 o  198.243   1.9950  401.101   7.4851  368.584   12.576  418.940   9.3147  191.866   3.2772  204.619   2.2761 -12.75287 3.990067 
1 1 1   14    2    6 o  172.576   1.7381  299.399   5.9535  285.751   8.8699  310.589   8.0315  168.972   2.6247  176.181   2.2793 -7.208481 3.476247 
1 1 1   14    2    7 o  138.455   1.7775  191.684   4.8870  190.473   6.5230  193.232   7.3781  137.964   2.3640  138.947   2.6550 -0.9829559 3.554963 
1 1 1   14    2    8 o  155.196   1.6560  240.277   4.9306  243.700   8.2602  238.382   6.1455  156.036   2.6469  154.355   1.9907 1.680527 3.311932 
1 1 1   14    2    9 o  162.197   1.6297  263.407   5.1245  262.747   8.3392  263.807   6.4957  162.018   2.5735  162.375   2.0002 -0.3566437 3.259435 
1 1 1   14    2   10 o  154.794   1.6508  242.919   4.9851  224.577   7.8086  255.538   6.4766  149.782   2.6067  159.806   2.0264 -10.02397 3.301662 
1 1 1   14    2   11 o  216.327   1.9406  465.282   7.9537  478.568   13.736  458.580   9.7555  218.595   3.1419  214.059   2.2787 4.536057 3.881255 
1 1 1   14    2   12 o  187.052   1.7145  349.644   6.3136  353.379   9.8628  347.051   8.2180  187.882   2.6247  186.222   2.2065 1.660187 3.428981 
1 1 1   14    2   13 o   94.381   2.1411   89.684   3.9750   86.469   6.1497   91.991   5.2096   92.907   3.3096   95.855   2.7174 -2.947624 4.282274 
1 1 1   14    2   14 o  126.308   2.9458  162.726   5.5894  155.899   13.402  164.164   6.1497  124.553   5.3801  128.064   2.4010 -3.510582 5.891537 
1 1 1   14    2   15 o  129.851   1.9593  169.050   5.0795  164.997   7.3508  172.754   7.0272  128.353   2.8635  131.348   2.6750 -2.994934 3.918616 
1 1 1   14    2   16 o  238.700   2.0831  569.247   9.2672  574.929   16.455  566.608   11.215  239.496   3.4354  237.904   2.3570 1.591949 4.166212 
1 1 1   14    2   17 o  123.279   1.8887  153.768   4.5796  142.551   7.0014  162.154   6.0544  119.291   2.9346  127.267   2.3786 -7.975922 3.777491 
1 1 1   14    2   18 o  326.393   2.0842  1065.64   13.480  1078.50   20.559  1055.94   17.854  328.081   3.1332  324.704   2.7493 3.376556 4.168380 
1 1 1   14    2   19 o   99.404   1.9937   98.994   3.9488   99.150   5.3602   98.809   5.8394   99.497   2.6937   99.311   2.9399 0.1859055 3.987375 
1 1 1   14    2   20 o  139.615   1.6679  194.873   4.6535  185.866   6.4390  204.721   6.7330  136.243   2.3631  142.987   2.3544 -6.744522 3.335746 
1 1 1   14    2   21 o  123.138   1.7499  151.850   4.3095  153.405   6.1326  150.332   6.0571  123.761   2.4776  122.515   2.4720 1.245384 3.499892 
1 1 1   14    2   22 o  176.831   1.7721  315.383   6.2084  332.399   8.3714  294.587   9.2548  182.191   2.2974  171.471   2.6986 10.72072 3.544133 
1 1 1   14    2   23 o   95.627   2.1615   91.966   4.0756   93.393   5.3567   90.004   6.2803   96.533   2.7746   94.720   3.3152 1.812309 4.323026 
1 1 1   14    2   24 o  209.494   1.6639  439.665   6.9715  441.322   9.8412  437.995   9.8773  209.892   2.3444  209.097   2.3619 0.7952881 3.327852 
1 1 1   14    2   25 o  130.913   1.7583  171.704   4.6027  174.005   6.5903  169.512   6.4311  131.768   2.5007  130.059   2.4724 1.708984 3.516565 
1 1 1   14    2   26 o  221.221   1.6986  490.153   7.5142  482.732   10.507  497.921   10.751  219.509   2.3933  222.933   2.4112 -3.423660 3.397288 
1 1 1   14    2   27 o  117.428   2.0391  138.610   4.7541  140.810   6.3793  135.862   7.1297  118.502   2.6916  116.354   3.0638 2.147682 4.078196 
1 1 1   14    2   28 o  142.553   1.9096  203.534   5.3904  206.151   8.2465  201.581   7.1227  143.322   2.8769  141.785   2.5118 1.536850 3.819143 
1 1 1   14    2   29 o   90.116   2.3911   82.601   4.2572   90.982   5.7973   72.793   6.2718   95.180   3.0454   85.052   3.6870 10.12871 4.782137 
1 1 1   14    2   30 o   95.737   2.2624   92.102   4.3300   88.394   6.0760   95.929   6.1721   93.773   3.2397   97.700   3.1587 -3.927353 4.524742 
1 1 1   14    2   31 o   89.670   2.3360   80.501   4.1717   76.992   5.6026   84.869   6.2498   87.502   3.2014   91.837   3.4027 -4.334427 4.671943 
1 1 1   14    2   32 o   16.181   5.1752  -2.6564   3.4765  -1.0173   5.6294  -3.6669   4.4200   18.277   8.0238   14.086   6.5384 4.191026 10.35047 
1 1 1   14    2   33 o   75.036   2.4176   56.799   3.6268   58.476   5.2140   55.226   5.0483   76.107   3.4254   73.965   3.4126 2.142624 4.835233 
1 1 1   14    2   34 o   38.660   5.6193   17.232   3.8388   13.400   7.2045   18.752   4.5364   34.562   9.9078   42.759   5.3047 -8.196465 11.23850 
1 1 1   14    2   35 o   48.411   3.3609   23.997   3.2540   24.265   4.6118   23.732   4.5920   48.684   4.7364   48.138   4.7696 0.5459099 6.721813 
1 1 1   14    2   36 o   60.771   2.8631   37.781   3.4714   36.534   5.0353   38.911   4.7923   59.762   4.2128   61.781   3.8785 -2.018982 5.726293 
1 1 1   14    2   37 o   24.649   5.9578   6.2518   3.9353   9.6631   4.8957   0.0230   6.6154   29.280   8.0947   20.019   8.7439 9.261209 11.91557 
1 1 1   14    2   38 o   34.677   5.3335   13.578   3.6039   11.207   5.0664   16.005   5.1276   31.301   8.0492   38.052   6.9996 -6.751381 10.66696 
1 1 1   14    2   39 o   82.495   2.9621   70.229   4.8787   75.201   6.9236   65.325   6.8758   85.479   4.0499   79.511   4.3238 5.968307 5.924228 
1 1 1   14    2   40 o   33.638   5.9889   13.382   4.0125   11.901   5.3424   15.299   6.0775   31.573   8.3364   35.702   8.6007 -4.129232 11.97780 
1 1 1   14    2   41 o   20.840   6.3211   2.2484   4.5906   3.1397   5.5828   0.3875   8.0669   20.605   8.4579   21.075   9.3962 -0.4702854 12.64217 
1 1 1   14    2   42 o   19.652   5.9095   2.1165   4.1134   0.4381   6.0126   3.5933   5.6399   18.544   8.2039   20.761   8.5080 -2.216894 11.81903 
1 1 1   14    2   43 o   19.355   6.1002   0.1556   4.7252   4.1551   7.4784  -2.5022   6.0963   22.189   9.4861   16.520   7.6723 5.669319 12.20043 
1 1 1   14    2   44 o   21.622   6.1956   4.7911   4.1671   4.4542   5.6602   5.1898   6.1574   21.127   8.5689   22.116   8.9508 -0.9889317 12.39120 
1 1 1   14    2   45 o   18.885   5.9747   0.4777   4.8013  -6.1910   8.5213   3.5796   5.8116   17.466   8.3919   20.305   8.5066 -2.839537 11.94930 
1 1 1   14    3    0 o   96.403   2.9946   93.250   5.7615   93.250   5.7615   93.250   5.7615   96.403   2.9946   96.403   2.9946 0.000000 0.000000 
1 1 1   14    3    1 o  240.773   1.7893  579.768   8.5323  577.527   11.294  582.747   13.023  240.244   2.3506  241.303   2.6984 -1.059586 3.578618 
1 1 1   14    3    2 o   58.937   2.6871   34.752   3.1579   38.609   4.5521   31.175   4.3846   62.089   3.6658   55.786   3.9298 6.303211 5.374168 
1 1 1   14    3    3 o  145.653   1.6944  211.886   4.7776  213.866   7.8257  210.710   6.0323  146.182   2.6767  145.123   2.0783 1.059555 3.388828 
1 1 1   14    3    4 o  110.787   2.2044  124.881   4.3906  118.262   8.1666  127.572   5.2072  108.660   3.7578  112.913   2.3058 -4.253288 4.408873 
1 1 1   14    3    5 o  166.566   2.0430  277.599   6.6570  278.276   10.584  277.155   8.5627  166.717   3.1743  166.415   2.5727 0.3023071 4.085906 
1 1 1   14    3    6 o   72.147   2.6987   49.222   3.4441   58.460   6.9319   46.194   3.9685   76.364   4.5388   67.931   2.9210 8.432831 5.397487 
1 1 1   14    3    7 o  146.676   1.9881  213.873   5.0526  218.333   10.150  212.403   5.8258  147.649   3.4371  145.703   1.9992 1.945877 3.976209 
1 1 1   14    3    8 o  241.335   1.9929  584.488   8.6499  579.785   16.273  586.341   10.212  240.599   3.3819  242.071   2.1093 -1.472000 3.985729 
1 1 1   14    3    9 o  209.583   1.9235  441.673   7.2344  435.292   13.638  444.172   8.5341  208.475   3.2708  210.691   2.0253 -2.216614 3.847095 
1 1 1   14    3   10 o  234.225   1.9888  548.317   8.3222  551.406   15.882  547.149   9.7710  234.616   3.3848  233.835   2.0893 0.7817535 3.977672 
1 1 1   14    3   11 o   77.238   2.1660   59.740   3.3454   58.262   4.7085   61.246   4.7541   76.273   3.0866   78.204   3.0395 -1.931053 4.331990 
1 1 1   14    3   12 o  209.596   1.5967  439.660   6.6932  439.049   9.4622  440.272   9.4691  209.451   2.2588  209.742   2.2573 -0.2915955 3.193394 
1 1 1   14    3   13 o  114.598   1.6851  131.455   3.8619  132.227   5.4397  130.670   5.4838  114.938   2.3663  114.257   2.3997 0.6806030 3.370206 
1 1 1   14    3   14 o  153.275   1.7133  234.085   5.1869  228.532   6.7825  241.908   8.0499  151.107   2.2443  155.444   2.5893 -4.336990 3.426568 
1 1 1   14    3   15 o  177.669   1.7123  316.882   6.0371  323.440   8.0964  308.671   9.0601  179.758   2.2520  175.580   2.5801 4.178223 3.424659 
1 1 1   14    3   16 o  193.851   1.7398  378.545   6.6868  355.913   9.9592  397.123   9.0231  188.525   2.6413  199.177   2.2651 -10.65218 3.479555 
1 1 1   14    3   17 o  202.672   1.7374  412.586   6.9943  398.996   10.426  423.707   9.4316  199.612   2.6115  205.733   2.2922 -6.120941 3.474780 
1 1 1   14    3   18 f   76.323   2.6420   58.048   3.8328   59.598   6.5706   57.249   4.7189   77.058   4.2634   75.588   3.1214 1.469917 5.283907 
1 1 1   14    3   19 o   96.945   2.1253   94.225   4.0491   93.851   6.3386   94.483   5.2629   96.765   3.2752   97.125   2.7093 -0.3606567 4.250607 
1 1 1   14    3   20 o  119.519   1.8494  143.145   4.3978  143.727   5.9323  142.436   6.5528  119.798   2.4760  119.239   2.7478 0.5596161 3.698736 
1 1 1   14    3   21 o  124.706   1.7447  155.762   4.3509  155.483   6.1967  156.033   6.1105  124.595   2.4867  124.818   2.4478 -0.2233505 3.489335 
1 1 1   14    3   22 o  127.342   1.7556  162.296   4.4688  169.889   6.4137  155.132   6.2299  130.236   2.4623  124.449   2.5030 5.787949 3.511154 
1 1 1   14    3   23 o   89.044   2.1136   79.497   3.7640   79.037   5.3328   79.955   5.3133   88.786   3.0032   89.302   2.9749 -0.5161209 4.227206 
1 1 1   14    3   24 o   49.770   4.0160   25.016   3.9955   24.662   5.5493   25.398   5.7576   49.410   5.6156   50.129   5.7427 -0.7197189 8.032032 
1 1 1   14    3   25 o   39.165   4.4757   15.872   3.3444   20.627   4.8625   11.603   4.6071   45.189   5.3802   33.142   7.1541 12.04713 8.951380 
1 1 1   14    3   26 o  131.522   1.8002  173.327   4.7351  175.327   6.7266  171.363   6.6668  132.275   2.5426  130.770   2.5491 1.504456 3.600384 
1 1 1   14    3   27 o   57.460   3.9218   32.887   4.1460   32.096   4.9443   34.761   7.6098   56.442   4.3800   58.477   6.5066 -2.034817 7.843505 
1 1 1   14    3   28 o   95.158   2.4351   91.179   4.6253   96.647   6.4949   85.552   6.5883   98.076   3.3112   92.239   3.5713 5.836990 4.870109 
1 1 1   14    3   29 o  118.348   1.9229  140.484   4.5504  144.148   6.5131  136.991   6.3600  119.855   2.7171  116.841   2.7217 3.014282 3.845780 
1 1 1   14    3   30 o  135.818   1.9572  185.162   5.3162  186.132   7.5681  184.218   7.4694  136.167   2.7790  135.469   2.7569 0.6974487 3.914467 
1 1 1   14    3   31 o   90.420   2.4253   81.505   4.2804   85.790   6.9240   78.855   5.4456   92.268   3.7521   88.572   3.0741 3.696358 4.850629 
1 1 1   14    3   32 o   78.804   2.3328   62.646   3.6683   57.953   5.1988   67.299   5.1767   75.838   3.4276   81.770   3.1654 -5.931847 4.665643 
1 1 1   14    3   33 o   83.609   2.2445   70.497   3.7527   69.840   5.3361   71.139   5.2787   83.217   3.2061   84.001   3.1420 -0.7841568 4.489050 
1 1 1   14    3   34 o   51.589   3.2930   27.177   3.3907   25.176   4.7912   29.185   4.7991   49.647   4.8252   53.531   4.4825 -3.884098 6.586042 
1 1 1   14    3   35 o   85.009   2.4128   73.737   4.0431   69.375   6.1592   77.040   5.3594   82.682   3.7246   87.335   3.0683 -4.652893 4.825687 
1 1 1   14    3   36 o   65.286   2.6447   43.418   3.4525   42.422   4.8818   44.413   4.8834   64.524   3.7829   66.049   3.6968 -1.524391 5.289328 
1 1 1   14    3   37 o   59.474   3.1908   36.576   3.7720   32.708   5.4094   40.237   5.2625   56.286   4.8053   62.661   4.1992 -6.375462 6.381561 
1 1 1   14    3   38 o   44.768   4.6714   21.203   3.9999   20.630   4.9593   22.270   6.7660   44.325   5.5943   45.211   7.4827 -0.8863678 9.342739 
1 1 1   14    3   39 o   17.640   5.5170  -0.7887   3.8945   0.8947   5.4860  -2.4989   5.5296   18.852   8.0941   16.428   7.4988 2.424047 11.03391 
1 1 1   14    3   40 f   19.169   6.0186  -0.0077   4.4456  -0.1176   5.5304   0.1929   7.4736   17.868   7.8911   20.471   9.0898 -2.602715 12.03723 
1 1 1   14    3   41 o   22.244   6.1890   4.6627   4.0600   3.8774   5.7451   5.4461   5.7383   21.447   8.6598   23.042   8.8443 -1.594927 12.37799 
1 1 1   14    3   42 o   35.284   5.7204   14.782   3.9402   11.844   5.1696   18.855   6.0866   30.992   8.2086   39.577   7.9695 -8.584991 11.44084 
1 1 1   14    3   43 o   16.921   5.4084  -0.9809   3.9569   1.3048   5.6480  -3.1841   5.5452   18.478   8.0750   15.364   7.1971 3.113913 10.81685 
1 1 1   14    3   44 o   33.545   6.2405   14.824   4.2972   17.312   6.0549   12.299   6.0997   36.909   8.3904   30.181   9.2400 6.728010 12.48103 
1 1 1   14    3   45 o   18.742   5.7191   1.4144   4.1078  -2.4451   6.0838   4.6483   5.5689   16.358   7.6230   21.126   8.5278 -4.767931 11.43825 
1 1 1   14    4    0 o  307.963   3.7993  949.619   23.393  949.619   23.393  949.619   23.393  307.963   3.7993  307.963   3.7993 0.000000 0.000000 
1 1 1   14    4    1 o  161.105   1.7018  260.522   5.4360  253.253   8.1840  266.261   7.2718  159.080   2.5723  163.129   2.2288 -4.049393 3.403595 
1 1 1   14    4    2 o  313.292   1.8778  982.133   11.765  972.056   16.479  992.607   16.801  311.654   2.6438  314.929   2.6675 -3.274872 3.755690 
1 1 1   14    4    3 o  178.643   1.8229  319.398   6.5107  308.491   9.1764  330.454   9.2390  175.570   2.6133  181.717   2.5422 -6.146286 3.645817 
1 1 1   14    4    4 o  188.081   1.6285  352.658   5.9337  359.181   9.7234  348.787   7.4900  189.448   2.5662  186.714   2.0057 2.733231 3.257084 
1 1 1   14    4    5 o  121.113   1.7293  147.868   4.0756  141.977   6.5011  151.682   5.2311  119.101   2.7292  123.126   2.1243 -4.025070 3.458518 
1 1 1   14    4    6 o  177.585   1.8213  314.418   6.4538  333.489   9.5292  298.258   8.7719  182.539   2.6102  172.632   2.5407 9.907211 3.642524 
1 1 1   14    4    7 o  108.336   1.8236  117.719   3.6571  116.815   6.5473  118.129   4.4091  108.015   3.0307  108.657   2.0289 -0.6420212 3.647138 
1 1 1   14    4    8 o  285.454   1.8453  817.844   10.241  806.068   16.492  825.235   13.065  283.744   2.9061  287.164   2.2749 -3.419983 3.690633 
1 1 1   14    4    9 o   78.710   2.2134   61.681   3.3344   63.282   5.6315   60.816   4.1377   79.476   3.5429   77.944   2.6543 1.532158 4.426896 
1 1 1   14    4   10 o  182.089   1.6277  332.914   5.7469  327.384   9.3140  336.313   7.3027  180.846   2.5751  183.333   1.9916 -2.486969 3.255445 
1 1 1   14    4   11 o   55.105   2.8753   29.111   3.0709   35.909   5.1819   25.432   3.8124   59.836   4.3301   50.374   3.7841 9.462765 5.750565 
1 1 1   14    4   12 o  161.642   1.5570  261.451   5.0331  258.493   7.0697  264.492   7.1671  160.716   2.1995  162.569   2.2043 -1.853699 3.113950 
1 1 1   14    4   13 o   35.764   4.2582   13.254   2.8938   17.772   4.1796   9.0942   4.0105   42.072   4.9672   29.456   6.9179 12.61580 8.516445 
1 1 1   14    4   14 o  109.047   1.8642  118.485   4.0488  113.173   5.4376  125.094   6.0654  106.321   2.5571  111.772   2.7133 -5.451027 3.728404 
1 1 1   14    4   15 o   98.640   1.8460   97.425   3.6418   97.128   5.1407   97.724   5.1598   98.489   2.6098   98.790   2.6115 -0.3012161 3.692009 
1 1 1   14    4   16 f   37.849   3.9508   14.456   2.9795   13.074   4.2261   15.821   4.2013   36.034   5.8641   39.664   5.2961 -3.630478 7.901690 
1 1 1   14    4   17 o  277.734   1.9279  771.198   10.562  780.450   16.391  764.629   13.813  279.123   2.9362  276.346   2.4991 2.777710 3.855792 
1 1 1   14    4   18 f   47.379   3.6937   22.164   3.4174   24.416   5.5682   20.803   4.3285   49.253   5.6527   45.506   4.7560 3.747089 7.387343 
1 1 1   14    4   19 o  137.599   1.6659  189.609   4.5835  186.684   6.5180  192.471   6.4467  136.546   2.3867  138.651   2.3248 -2.104767 3.331851 
1 1 1   14    4   20 o   50.709   3.5338   26.173   3.5370   23.441   5.2680   28.415   4.7728   48.242   5.4600   53.176   4.4878 -4.933933 7.067639 
1 1 1   14    4   21 o   83.974   2.3369   70.809   3.8427   70.241   6.0755   71.187   4.9611   83.669   3.6307   84.279   2.9433 -0.6102295 4.673838 
1 1 1   14    4   22 o  195.092   1.7335  380.152   6.7197  372.216   8.9629  390.338   10.155  192.789   2.3245  197.394   2.5722 -4.605179 3.466903 
1 1 1   14    4   23 o   21.130   5.1481   2.7241   3.0931   7.6854   4.3817  -2.2039   4.3670   27.129   7.7107   15.131   6.8232 11.99876 10.29616 
1 1 1   14    4   24 o  174.278   1.6534  304.151   5.7618  298.792   8.0419  309.802   8.2592  172.702   2.3283  175.853   2.3483 -3.150391 3.306874 
1 1 1   14    4   25 o  106.289   2.2150  113.249   4.5884  112.869   5.8602  113.850   7.3763  106.099   2.7617  106.478   3.4638 -0.3789978 4.429967 
1 1 1   14    4   26 o  186.327   2.1173  348.439   7.3239  348.897   8.8469  347.441   13.056  186.621   2.3703  186.034   3.5090 0.5872040 4.234564 
1 1 1   14    4   27 o   67.830   3.1371   44.432   4.0549   40.419   4.9359   52.762   7.1117   63.380   3.8939   72.281   4.9195 -8.900898 6.274103 
1 1 1   14    4   28 o   65.128   2.9772   42.634   3.8144   43.340   5.9797   42.149   4.9530   65.539   4.5619   64.718   3.8267 0.8217239 5.954340 
1 1 1   14    4   29 o   93.245   2.1351   87.501   3.9720   84.101   5.7506   90.604   5.4928   91.492   3.1427   94.997   2.8910 -3.505516 4.270186 
1 1 1   14    4   30 o   26.342   5.9181   7.1027   3.5432   5.7389   5.1774   8.3040   4.8593   24.640   8.5653   28.044   8.1689 -3.403719 11.83618 
1 1 1   14    4   31 o   28.973   5.4742   9.0365   3.2918   6.7395   4.7722   11.122   4.5468   25.673   8.2257   32.273   7.2255 -6.599705 10.94849 
1 1 1   14    4   32 o   26.274   5.6648   7.2655   3.2439   7.3135   4.6981   7.2217   4.4846   26.380   8.1159   26.168   7.9051 0.2112560 11.32955 
1 1 1   14    4   33 o   16.528   5.0575  -0.7574   3.1444   1.4169   4.5761  -2.7023   4.3279   18.564   7.6451   14.492   6.6230 4.072148 10.11491 
1 1 1   14    4   34 o   59.023   3.0555   35.490   3.5795   35.828   4.7914   35.062   5.3849   59.408   4.0327   58.639   4.5915 0.7680626 6.110992 
1 1 1   14    4   35 o   82.513   2.2703   68.893   3.7433   66.017   5.3173   71.719   5.2708   80.782   3.2912   84.245   3.1282 -3.463531 4.540653 
1 1 1   14    4   36 o   82.041   2.9779   72.228   4.4563   60.169   7.7546   78.174   5.4451   76.239   5.0857   87.844   3.0993 -11.60463 5.955709 
1 1 1   14    4   37 o   38.535   4.7854   15.776   3.5770   19.326   5.4255   13.047   4.7575   42.741   6.3469   34.328   7.1636 8.413273 9.570792 
1 1 1   14    4   38 o   50.210   3.7813   26.334   3.7900   26.637   5.5443   26.068   5.1927   50.419   5.4983   50.001   5.1925 0.4171333 7.562628 
1 1 1   14    4   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4   40 o   35.627   5.8987   15.129   4.1329   15.224   5.8935   15.037   5.7973   35.710   8.3858   35.544   8.2979 0.1661682 11.79736 
1 1 1   14    4   41 o   64.561   3.6378   44.354   4.6611   37.753   6.4859   51.405   6.7032   59.341   5.4649   69.780   4.8031 -10.43900 7.275648 
1 1 1   14    4   42 o   29.197   6.4227   10.931   4.1752   9.6282   5.9110   12.228   5.8982   27.494   9.1658   30.901   8.9995 -3.407347 12.84537 
1 1 1   14    4   43 f   28.538   6.0830   10.396   4.2013   4.5896   6.0107   15.943   5.8746   21.584   8.8039   35.492   8.3967 -13.90864 12.16603 
1 1 1   14    4   44 o   20.863   6.0327   3.0092   4.1857   8.0681   6.3273  -0.9273   5.5815   25.027   9.3721   16.700   7.5984 8.326839 12.06532 
1 1 1   14    4   45 o   24.107   5.9261   5.4261   4.3479   14.068   6.1750  -3.0701   6.1229   32.168   9.1570   16.046   7.5247 16.12283 11.85212 
1 1 1   14    5    0 o  238.225   2.3476  567.859   11.183  567.859   11.183  567.859   11.183  238.225   2.3476  238.225   2.3476 0.000000 0.000000 
1 1 1   14    5    1 o  272.072   2.0077  739.188   10.905  768.754   16.011  713.602   14.894  277.131   2.8888  267.013   2.7891 10.11719 4.015478 
1 1 1   14    5    2 o  147.277   2.0392   0.0000   0.0000  ?   ?   217.010   6.0067  ?   ?   147.277   2.0392      ?      ? 
1 1 1   14    5    3 o  305.953   1.9275  934.844   11.372  944.593   18.809  929.228   14.276  307.173   3.0617  304.734   2.3424 2.438751 3.854990 
1 1 1   14    5    4 o  113.593   1.8154  128.468   3.9880  131.735   6.5737  126.565   5.0166  114.719   2.8651  112.467   2.2302 2.251846 3.630842 
1 1 1   14    5    5 o  191.013   1.7233  364.539   6.5071  368.998   10.021  361.287   8.5566  192.012   2.6094  190.015   2.2516 1.996246 3.446513 
1 1 1   14    5    6 o  108.623   2.0139  119.071   3.9435  115.897   7.3550  120.352   4.6717  107.573   3.4186  109.672   2.1298 -2.098930 4.027792 
1 1 1   14    5    7 o  207.246   1.8505  428.389   6.9305  433.481   13.001  426.367   8.1916  208.062   3.1242  206.430   1.9841 1.631180 3.700985 
1 1 1   14    5    8 o  196.906   1.6384  388.957   6.2112  384.559   10.256  391.505   7.8055  196.004   2.6162  197.809   1.9730 -1.804733 3.276809 
1 1 1   14    5    9 o  161.689   1.6312  262.520   5.0541  258.570   8.4278  264.739   6.3159  160.717   2.6219  162.661   1.9414 -1.944031 3.262450 
1 1 1   14    5   10 o  136.486   1.6802  188.963   4.4610  174.868   7.0449  198.398   5.7638  132.165   2.6652  140.808   2.0467 -8.643127 3.360363 
1 1 1   14    5   11 o   81.378   2.1703   66.864   3.3787   64.428   5.6218   68.241   4.2272   80.190   3.5053   82.566   2.5599 -2.375816 4.340571 
1 1 1   14    5   12 o   91.857   1.7853   84.355   3.2560   85.349   4.9241   83.583   4.3403   92.332   2.6665   91.383   2.3748 0.9492950 3.570684 
1 1 1   14    5   13 o  222.527   1.7255  495.250   7.6155  492.384   10.123  498.986   11.559  221.800   2.2821  223.254   2.5888 -1.453857 3.451006 
1 1 1   14    5   14 o  142.443   1.6790  202.895   4.7536  201.207   6.3656  205.022   7.1473  141.782   2.2449  143.104   2.4972 -1.322052 3.357913 
1 1 1   14    5   15 o  300.650   1.8358  904.960   11.038  916.521   15.736  893.761   15.487  302.540   2.6006  298.761   2.5919 3.778748 3.671636 
1 1 1   14    5   16 o   97.626   1.8484   95.598   3.6022  101.501   5.0667   89.565   5.1225  100.683   2.5162   94.569   2.7083 6.114349 3.696756 
1 1 1   14    5   17 o  119.719   1.9980  141.728   4.6014  150.137   7.7376  137.127   5.7235  122.408   3.1606  117.031   2.4453 5.376961 3.996088 
1 1 1   14    5   18 o   29.935   4.9271   9.4211   2.8960   9.1149   4.1612   9.7087   4.0330   29.451   7.1306   30.418   6.8014 -0.9670258 9.854139 
1 1 1   14    5   19 o  205.863   1.6217  424.296   6.6766  419.936   9.4226  428.692   9.4619  204.801   2.3004  206.926   2.2863 -2.125519 3.243321 
1 1 1   14    5   20 o  102.208   2.1536  103.964   4.3826  112.448   6.5902   97.237   5.8684  105.915   3.1111   98.501   2.9788 7.413902 4.307238 
1 1 1   14    5   21 o  131.606   1.8522  174.660   4.8245  164.503   7.2450  182.751   6.4667  128.126   2.8273  135.085   2.3936 -6.958817 3.704430 
1 1 1   14    5   22 o   30.174   5.4031   8.9350   3.3825   14.474   5.2690   5.0518   4.4116   37.149   7.3533   23.198   7.9185 13.95099 10.80615 
1 1 1   14    5   23 o   92.755   2.2763   86.757   4.1454   83.849   6.4553   88.797   5.4077   91.396   3.5315   94.114   2.8730 -2.718521 4.552514 
1 1 1   14    5   24 o  149.005   2.1300  225.505   5.9971  231.618   7.4149  213.944   10.197  152.039   2.4385  145.970   3.4930 6.068573 4.259955 
1 1 1   14    5   25 o   35.222   5.2500   13.663   3.6022   17.107   4.7356   8.9338   5.5492   41.127   5.7573   29.317   8.7809 11.81001 10.50005 
1 1 1   14    5   26 o   63.706   2.7939   40.918   3.5479   43.918   4.9598   37.774   5.0773   66.121   3.7506   61.291   4.1419 4.829700 5.587711 
1 1 1   14    5   27 o   55.573   3.9486   30.769   4.1289   29.784   5.0117   32.849   7.2844   54.329   4.6124   56.818   6.4103 -2.488968 7.897229 
1 1 1   14    5   28 o   82.096   2.5831   67.647   4.1514   68.474   6.6012   67.106   5.3394   82.463   4.0025   81.729   3.2665 0.7333755 5.166271 
1 1 1   14    5   29 o   77.155   2.9353   59.152   4.2417   62.506   7.5367   57.597   5.1316   78.626   4.7927   75.683   3.3902 2.942703 5.870590 
1 1 1   14    5   30 o   61.416   2.9857   37.985   3.6597   36.925   4.9895   39.218   5.3844   60.504   4.1233   62.328   4.3194 -1.824024 5.971476 
1 1 1   14    5   31 o   36.430   4.6865   14.057   3.2690   23.893   4.8665   5.9702   4.4128   48.535   5.0134   24.325   7.9196 24.20979 9.372999 
1 1 1   14    5   32 o   54.145   3.1598   29.776   3.4139   28.733   4.9422   30.728   4.7214   53.207   4.6443   55.083   4.2857 -1.876225 6.319502 
1 1 1   14    5   33 o   41.582   3.8992   17.728   3.2370   19.212   4.6532   16.335   4.5060   43.294   5.3740   39.869   5.6510 3.424755 7.798313 
1 1 1   14    5   34 o   24.959   5.3846   6.4517   3.1339   9.5473   4.3702   3.1746   4.4964   29.570   7.4001   20.349   7.8240 9.220518 10.76921 
1 1 1   14    5   35 o   19.350   5.4965   2.2169   3.2355   1.7947   4.3451   2.7423   4.8473   18.465   7.5008   20.235   8.0364 -1.770304 10.99296 
1 1 1   14    5   36 o   26.641   5.6755   7.3750   3.4660   11.705   5.1654   3.8284   4.6747   32.195   8.0380   21.086   8.0148 11.10907 11.35106 
1 1 1   14    5   37 o   26.383   6.2680   7.7067   3.8821   6.1066   6.5457   8.5749   4.8217   25.175   9.5089   27.592   8.1691 -2.416739 12.53606 
1 1 1   14    5   38 o   53.072   4.9312   29.891   5.1914   25.390   6.9259   35.663   7.8428   48.484   7.1425   57.660   6.8009 -9.176720 9.862400 
1 1 1   14    5   39 o   21.009   6.0282   3.2002   3.9535   2.8746   5.7092   3.5002   5.4800   20.826   8.5516   21.192   8.4987 -0.3663063 12.05649 
1 1 1   14    5   40 o   25.216   6.9647   6.3129   4.7808   5.3176   5.7555   8.5280   8.5860   23.006   8.8506   27.426   10.756 -4.419527 13.92933 
1 1 1   14    5   41 o   43.508   5.1475   21.402   4.3667   19.015   5.8949   24.305   6.5003   40.424   7.5713   46.591   6.9759 -6.166924 10.29504 
1 1 1   14    5   42 o   19.765   5.8270   1.8718   4.0614   5.9877   5.8154  -2.0470   5.6744   23.160   8.8996   16.370   7.5241 6.789732 11.65392 
1 1 1   14    5   43 o   34.780   6.1508   15.752   4.3052   13.413   6.2796   17.826   5.9138   31.639   9.3089   37.921   8.0419 -6.281179 12.30152 
1 1 1   14    5   44 o   16.433   5.3446  -2.0042   4.1020  -4.5944   5.8313   0.5330   5.7714   14.961   7.1270   17.905   7.9663 -2.944145 10.68913 
1 1 1   14    5   45 o   25.390   6.5415   8.5068   4.3635   10.740   6.3183   6.4708   6.0334   27.743   9.4763   23.037   9.0203 4.705505 13.08307 
1 1 1   14    6    0 o   63.797   3.8352   41.176   4.8568   41.176   4.8568   41.176   4.8568   63.797   3.8352   63.797   3.8352 0.000000 0.000000 
1 1 1   14    6    1 o  204.512   1.7026  418.222   6.8826  420.626   10.589  416.462   9.0568  205.010   2.5825  204.014   2.2197 0.9959564 3.405286 
1 1 1   14    6    2 o  125.459   2.0746  150.457   4.5057  171.855   9.3012  143.896   5.1504  130.994   3.5503  119.923   2.1474 11.07060 4.149152 
1 1 1   14    6    3 o  130.253   2.0230  169.418   4.6198  170.684   9.0857  168.976   5.3652  130.549   3.4798  129.957   2.0642 0.5922394 4.045979 
1 1 1   14    6    4 o  495.821   2.6959  2453.84   25.738  2496.29   42.788  2429.77   32.218  499.049   4.2869  492.593   3.2703 6.455505 5.391882 
1 1 1   14    6    5 f  275.558   1.8137  762.521   9.7091  749.147   15.654  770.882   12.377  273.558   2.8612  277.557   2.2297 -3.998566 3.627415 
1 1 1   14    6    6 o  453.706   2.8428  2078.22   23.617  2025.19   42.901  2101.27   28.289  449.316   4.7740  458.096   3.0877 -8.779877 5.685503 
1 1 1   14    6    7 o  260.329   1.9949  689.914   9.5660  648.774   17.037  708.856   11.560  254.505   3.3470  266.153   2.1718 -11.64801 3.989895 
1 1 1   14    6    8 o  166.291   1.7658  275.788   5.1702  278.886   10.110  274.692   6.0163  166.884   3.0292  165.697   1.8155 1.186722 3.531518 
1 1 1   14    6    9 o  117.245   1.8021  137.671   4.0076  137.385   6.8544  137.820   4.9399  117.134   2.9259  117.357   2.1047 -0.2223282 3.604201 
1 1 1   14    6   10 o  134.921   1.6809  181.428   4.3424  184.855   7.3151  179.563   5.3960  135.884   2.6917  133.959   2.0141 1.925690 3.361770 
1 1 1   14    6   11 o  186.115   1.6267  347.217   5.8486  344.595   9.5891  348.771   7.3804  185.534   2.5842  186.696   1.9766 -1.161850 3.253424 
1 1 1   14    6   12 o  106.272   1.8372  112.560   3.7506  114.853   6.2735  111.284   4.6788  107.094   2.9290  105.449   2.2185 1.645470 3.674309 
1 1 1   14    6   13 o   94.818   1.8486   90.026   3.5047   89.334   5.0020   90.693   4.9120   94.459   2.6477   95.178   2.5805 -0.7185135 3.697179 
1 1 1   14    6   14 o  135.245   1.5971  183.095   4.3173  191.466   6.1380  174.898   6.0738  138.307   2.2190  132.183   2.2975 6.123795 3.194114 
1 1 1   14    6   15 o  239.584   1.6532  574.396   7.9198  587.805   11.335  561.606   11.070  242.314   2.3389  236.853   2.3369 5.461563 3.306336 
1 1 1   14    6   16 o  190.873   1.5808  364.266   6.0309  352.375   8.3524  377.219   8.7172  187.623   2.2258  194.122   2.2453 -6.499649 3.161588 
1 1 1   14    6   17 o   86.021   2.3318   74.204   3.8585   73.988   6.3968   74.327   4.8376   85.896   3.7235   86.145   2.8079 -0.2483063 4.663566 
1 1 1   14    6   18 o   80.281   2.0950   64.480   3.3615   67.313   4.8613   61.885   4.6531   81.968   2.9654   78.594   2.9602 3.373840 4.190049 
1 1 1   14    6   19 o   73.997   2.2373   54.873   3.3081   51.761   4.6371   58.099   4.7208   71.858   3.2266   76.137   3.1002 -4.279678 4.474571 
1 1 1   14    6   20 o   58.580   2.8833   34.565   3.3631   35.778   4.5958   33.167   4.9345   59.703   3.8489   57.458   4.2940 2.245483 5.766510 
1 1 1   14    6   21 o  126.761   1.7348  160.938   4.3951  168.872   6.2534  153.193   6.1786  129.852   2.4079  123.671   2.4980 6.181870 3.469584 
1 1 1   14    6   22 o   49.575   3.6266   24.821   3.5462   24.374   5.4620   25.147   4.6624   49.157   5.5557   49.994   4.6630 -0.8375320 7.253244 
1 1 1   14    6   23 o  209.703   1.7637  441.962   7.3706  461.210   10.149  420.477   10.722  214.571   2.3649  204.836   2.6173 9.734360 3.527423 
1 1 1   14    6   24 o   36.515   5.4001   10.096   4.4926  -0.1650   5.5448   29.704   7.6651   18.992   8.1453   54.038   7.0923 -35.04602 10.80030 
1 1 1   14    6   25 o  170.915   1.8385  293.538   6.1776  288.564   9.6261  297.021   8.0551  169.643   2.8372  172.186   2.3391 -2.541992 3.677062 
1 1 1   14    6   26 f  120.405   1.9608  145.598   4.7127  150.691   6.5419  140.102   6.7949  122.609   2.6678  118.200   2.8743 4.409126 3.921596 
1 1 1   14    6   27 o   53.175   3.6728   28.493   3.8973   30.434   5.7503   26.843   5.3004   54.838   5.2430   51.513   5.1447 3.325607 7.345565 
1 1 1   14    6   28 o   46.771   4.4306   22.027   3.6692   22.747   7.1306   21.768   4.2792   47.103   7.5692   46.439   4.6073 0.6638641 8.861180 
1 1 1   14    6   29 o   38.344   5.2620   16.024   3.8642   19.344   5.1525   11.756   5.8416   43.611   5.9074   33.077   8.7097 10.53398 10.52407 
1 1 1   14    6   30 o   45.580   3.8172   21.056   3.4755   19.663   4.8185   22.565   5.0177   44.002   5.4753   47.158   5.3201 -3.155724 7.634334 
1 1 1   14    6   31 o   31.098   5.1937   10.443   3.2087   8.1859   4.5998   12.581   4.4782   27.732   7.9061   34.464   6.7371 -6.732019 10.38730 
1 1 1   14    6   32 o   72.716   2.5240   53.135   3.6626   57.866   5.3793   49.045   5.0008   75.724   3.5519   69.708   3.5869 6.016174 5.047973 
1 1 1   14    6   33 o   75.699   2.3825   58.023   3.5973   54.069   5.1436   61.810   5.0328   73.134   3.5166   78.263   3.2153 -5.129295 4.764939 
1 1 1   14    6   34 o   65.478   2.6140   43.669   3.4032   38.808   4.8587   48.351   4.7682   61.827   3.9293   69.130   3.4487 -7.303070 5.228094 
1 1 1   14    6   35 o   21.220   4.9799   3.2436   2.9510  -1.8052   4.1388   8.4649   4.2088   14.683   6.6308   27.756   7.4317 -13.07335 9.959828 
1 1 1   14    6   36 o   30.506   5.5228   10.227   3.4798   14.382   5.1596   6.7596   4.7129   36.011   7.4177   25.001   8.1844 11.00981 11.04567 
1 1 1   14    6   37 o   22.730   5.7518   4.4687   3.7705   8.6593   4.9650  -1.2406   5.7953   27.642   8.3113   17.817   7.9534 9.824697 11.50364 
1 1 1   14    6   38 o   28.316   5.8651   5.2822   4.2487   18.901   7.1423  -2.1763   5.2856   40.288   9.0812   16.344   7.4251 23.94406 11.73028 
1 1 1   14    6   39 o   22.199   6.5265   2.7660   4.5115   5.8868   7.9658   1.2923   5.4741   25.332   10.210   19.066   8.1323 6.265678 13.05301 
1 1 1   14    6   40 o   26.672   6.7724   8.3985   4.9209   3.0198   8.1802   11.449   6.1601   22.930   9.8657   30.413   9.2805 -7.482851 13.54473 
1 1 1   14    6   41 o   25.109   7.1671   5.1073   4.9612   2.8743   5.7482   11.628   9.8228   20.409   8.4993   29.808   11.543 -9.398836 14.33421 
1 1 1   14    6   42 o   36.745   6.0039   16.861   4.3617   20.564   6.3069   13.465   6.0387   41.216   7.9341   32.275   9.0132 8.940876 12.00786 
1 1 1   14    6   43 o   16.254   5.3087  -3.3900   4.1682   1.4460   6.0429  -7.7790   5.7568   18.973   8.3214   13.535   6.5943 5.437966 10.61747 
1 1 1   14    6   44 o   18.237   5.7174   0.6862   4.1688  -0.8213   5.7601   2.3443   6.0412   16.961   7.7176   19.513   8.4376 -2.551723 11.43484 
1 1 1   14    6   45 o   20.903   6.1724   4.2667   4.3336   3.2147   6.2585   5.2356   6.0065   20.111   8.6403   21.694   8.8169 -1.583433 12.34474 
1 1 1   14    7    0 o  344.766   2.7986  1189.46   19.294  1189.46   19.294  1189.46   19.294  344.766   2.7986  344.766   2.7986 0.000000 0.000000 
1 1 1   14    7    1 o  209.563   1.6691  438.597   6.7243  442.656   11.200  436.310   8.4084  210.300   2.6629  208.827   2.0132 1.472763 3.338255 
1 1 1   14    7    2 o  110.390   2.0608  122.949   4.0710  119.840   7.6872  124.161   4.7991  109.385   3.5138  111.395   2.1541 -2.009331 4.121564 
1 1 1   14    7    3 o   73.886   2.8944   56.986   3.5366   50.667   7.3275   58.905   4.0381   71.058   5.1560   76.715   2.6319 -5.657181 5.788895 
1 1 1   14    7    4 o   69.788   2.7602   49.181   3.3198   48.056   6.6477   49.555   3.8319   69.215   4.8022   70.360   2.7231 -1.144646 5.520489 
1 1 1   14    7    5 o  207.227   1.8804  428.459   7.0446  433.113   13.203  426.607   8.3293  207.967   3.1743  206.486   2.0169 1.481415 3.760883 
1 1 1   14    7    6 o  184.378   1.7897  338.072   5.7319  344.697   11.468  335.866   6.6178  185.532   3.0905  183.223   1.8059 2.308716 3.579458 
1 1 1   14    7    7 o   88.413   2.2149   78.561   3.5255   77.642   6.6149   78.926   4.1665   88.022   3.7576   88.804   2.3459 -0.7821426 4.429733 
1 1 1   14    7    8 o   92.528   2.1973   87.834   3.5390   81.468   6.8870   90.119   4.1253   90.159   3.8194   94.896   2.1736 -4.737732 4.394580 
1 1 1   14    7    9 o   59.222   3.1012   39.266   3.1165   27.061   5.7517   44.338   3.7080   51.896   5.5415   66.547   2.7860 -14.65039 6.202419 
1 1 1   14    7   10 o  142.622   1.6449  200.507   4.4537  213.253   7.7176  194.143   5.4534  145.951   2.6439  139.293   1.9575 6.658310 3.289713 
1 1 1   14    7   11 o   44.681   3.6435   18.747   3.0744   30.586   5.0379   11.723   3.8808   55.212   4.5623   34.150   5.6821 21.06219 7.287059 
1 1 1   14    7   12 o  204.459   1.7194  420.596   6.9363  404.606   10.611  432.526   9.1655  201.030   2.6392  207.887   2.2044 -6.857391 3.438758 
1 1 1   14    7   13 o   78.000   2.1891   59.867   3.2633   64.552   5.5902   57.445   4.0191   80.256   3.4828   75.744   2.6531 4.511940 4.378204 
1 1 1   14    7   14 o  102.206   1.6788  104.360   3.4138  106.636   5.1201  102.538   4.5805  103.203   2.4806  101.210   2.2628 1.992393 3.357644 
1 1 1   14    7   15 o   39.404   3.5547   15.717   2.7806   17.408   3.8644   13.901   4.0042   41.633   4.6410   37.175   5.3856 4.457970 7.109369 
1 1 1   14    7   16 o  154.880   1.6947  240.008   5.2261  241.688   7.7783  238.626   7.0559  155.365   2.5032  154.394   2.2850 0.9714050 3.389330 
1 1 1   14    7   17 o  158.741   1.7343  250.347   5.4161  262.811   8.5509  241.996   6.9990  161.999   2.6392  155.482   2.2507 6.517502 3.468582 
1 1 1   14    7   18 o  241.905   1.8294  586.370   8.7365  583.992   13.468  588.097   11.479  241.452   2.7890  242.357   2.3683 -0.9049072 3.658865 
1 1 1   14    7   19 o   21.707   5.1008   3.7054   2.9117  -0.2140   4.1089   7.6586   4.1266   16.351   7.0120   27.063   7.4097 -10.71247 10.20160 
1 1 1   14    7   20 o   78.070   2.2985   61.071   3.5673   60.723   4.7827   61.506   5.3556   77.831   3.0725   78.309   3.4195 -0.4778824 4.597091 
1 1 1   14    7   21 o   62.924   3.0505   38.936   3.7596   35.873   4.7784   43.913   6.0912   59.768   3.9975   66.081   4.6089 -6.313301 6.100952 
1 1 1   14    7   22 o   25.058   5.2258   4.7934   3.3072  -0.7394   4.3978   11.995   5.0174   16.420   7.1509   33.696   7.6224 -17.27667 10.45164 
1 1 1   14    7   23 o   62.916   2.7238   39.874   3.4138   35.781   4.8262   43.973   4.8295   59.661   4.0447   66.170   3.6493 -6.509563 5.447607 
1 1 1   14    7   24 o   99.424   2.1883   99.686   4.2798   96.262   6.6225  102.141   5.6083   97.918   3.3816  100.929   2.7784 -3.011009 4.376595 
1 1 1   14    7   25 o   78.785   2.3562   62.051   3.6941   64.610   5.5516   60.018   4.9487   80.226   3.4600   77.344   3.1992 2.881950 4.712364 
1 1 1   14    7   26 o   15.954   5.3650  -7.7156   4.0384  -3.4531   7.5470  -9.4258   4.7803   19.936   8.9813   11.972   5.8711 7.963803 10.73002 
1 1 1   14    7   27 o   31.504   5.2109   10.571   3.2213   10.317   4.7280   10.790   4.4007   31.117   7.6424   31.891   7.0858 -0.7739697 10.42187 
1 1 1   14    7   28 o   39.022   4.9380   16.416   3.6612   11.579   5.3517   20.671   5.0197   32.894   8.1629   45.150   5.5589 -12.25532 9.875977 
1 1 1   14    7   29 o   17.945   5.2413   0.1171   3.3128  -4.1144   5.0058   3.4145   4.4188   15.041   6.9726   20.850   7.8274 -5.809129 10.48263 
1 1 1   14    7   30 o   35.856   5.3560   16.226   3.9014   22.886   4.8577   4.1235   6.5483   47.511   5.1122   24.201   9.4133 23.31035 10.71192 
1 1 1   14    7   31 o   19.492   5.1771   1.4715   3.1619  -3.4727   4.5429   6.1170   4.4036   14.478   6.6853   24.506   7.9067 -10.02772 10.35415 
1 1 1   14    7   32 o   25.502   5.4240   6.7441   3.1263   4.0110   4.4378   9.4368   4.4048   21.471   7.8826   29.532   7.4528 -8.060518 10.84809 
1 1 1   14    7   33 o   52.892   3.2284   28.397   3.3867   33.744   4.9477   23.683   4.6455   57.617   4.2937   48.167   4.8223 9.449387 6.456777 
1 1 1   14    7   34 o   33.992   4.7052   12.226   3.1284   15.304   4.5908   9.5570   4.2746   38.424   5.9738   29.559   7.2711 8.865583 9.410433 
1 1 1   14    7   35 o   28.390   5.2553   8.8470   3.0361   10.287   4.3890   7.5254   4.2042   30.568   7.2745   26.212   7.5864 4.355093 10.51056 
1 1 1   14    7   36 f   43.134   4.5913   20.128   3.8122   22.076   5.1813   17.828   5.6290   45.988   5.6334   40.281   7.2516 5.707050 9.182603 
1 1 1   14    7   37 o   24.527   5.8900   6.5059   3.4664   5.6828   5.0758   7.2253   4.7453   23.560   8.4516   25.493   8.2059 -1.932247 11.77994 
1 1 1   14    7   38 o   18.513   5.4753   1.1077   3.4799  -0.9862   4.9385   3.1728   4.9042   16.598   7.3774   20.427   8.0926 -3.828707 10.95061 
1 1 1   14    7   39 o   28.537   9.0612   0.0000   0.0000  ?   ?    9.7201   5.8004  ?   ?    28.537   9.0612      ?      ? 
1 1 1   14    7   40 o   36.590   5.7577   15.449   4.3303   8.9725   5.8191   23.486   6.4824   27.296   9.0943   45.884   7.0640 -18.58755 11.51546 
1 1 1   14    7   41 o   20.151   5.9375   2.3534   4.1329   5.1478   5.6378  -0.8927   6.0765   22.475   8.7360   17.828   8.0436 4.647003 11.87503 
1 1 1   14    7   42 o   40.269   6.9304   20.350   5.1619   18.229   6.1354   25.488   9.5499   38.379   8.2308   42.158   11.152 -3.779381 13.86074 
1 1 1   14    7   43 o   51.581   4.3808   30.007   4.5176   30.324   6.4908   29.710   6.2915   51.776   6.2681   51.386   6.1217 0.3898468 8.761562 
1 1 1   14    7   44 o   29.350   6.3852   11.589   4.2404   14.513   5.9890   8.6500   6.0048   33.105   8.8657   25.596   9.1915 7.509001 12.77044 
1 1 1   14    7   45 o   24.414   6.3347   7.8811   4.2369   4.6736   6.0875   10.895   5.9006   21.049   8.7550   27.779   9.1578 -6.729733 12.66948 
1 1 1   14    8    0 o   54.872   4.9395   31.438   3.5776   31.433   3.8843   31.464   9.1867   55.712   3.5148   54.032   9.2327 0.000000 0.000000 
1 1 1   14    8    1 o   28.197   4.8853   8.7436   2.9353   3.8208   4.6927   11.908   3.7621   21.956   8.1011   34.438   5.4622 -12.48190 9.770547 
1 1 1   14    8    2 o  116.656   1.7966  136.875   4.0024  133.939   6.7131  138.494   4.9853  115.665   2.9020  117.647   2.1188 -1.981964 3.593116 
1 1 1   14    8    3 o  146.278   1.6574  213.224   4.6381  217.249   7.8280  211.046   5.7575  147.321   2.6568  145.234   1.9821 2.086899 3.314723 
1 1 1   14    8    4 o  227.560   2.0697   0.0000   0.0000  ?   ?   518.152   9.4198  ?   ?   227.560   2.0697      ?      ? 
1 1 1   14    8    5 o  202.828   1.8179  404.696   6.3219  425.609   12.993  398.208   7.2363  206.152   3.1512  199.503   1.8136 6.649094 3.635820 
1 1 1   14    8    6 o   85.899   2.3364   79.156   3.4063   63.861   6.6140   84.677   3.9738   79.810   4.1436   91.988   2.1600 -12.17799 4.672797 
1 1 1   14    8    7 o  350.057   2.2906  1234.76   14.061  1211.98   27.460  1242.85   16.371  347.719   3.9486  352.395   2.3228 -4.676422 4.581139 
1 1 1   14    8    8 o  131.412   1.8481  172.694   4.4164  173.310   8.1807  172.440   5.2467  131.548   3.1094  131.276   1.9984 0.2722626 3.696181 
1 1 1   14    8    9 o   96.124   2.0893   92.491   3.7158   92.618   6.6736   92.434   4.4734   96.147   3.4705   96.101   2.3274 0.4584503E-01 4.178653 
1 1 1   14    8   10 o  218.556   1.6373  482.030   6.7160  466.535   11.641  489.760   8.2224  215.869   2.6963  221.244   1.8582 -5.375488 3.274594 
1 1 1   14    8   11 o  192.589   1.6949  369.378   6.3976  380.536   10.180  362.095   8.2246  194.963   2.6108  190.214   2.1619 4.748825 3.389740 
1 1 1   14    8   12 o  243.133   1.8060  592.412   8.6494  588.362   13.427  595.286   11.308  242.397   2.7696  243.868   2.3185 -1.471649 3.611997 
1 1 1   14    8   13 o   34.766   4.3546   11.974   2.8085   13.701   4.9141   11.136   3.4226   36.245   7.0299   33.287   5.1411 2.958221 8.709217 
1 1 1   14    8   14 o   83.165   2.5161   67.257   3.6341   73.562   7.3925   65.248   4.1732   85.609   4.3176   80.722   2.5849 4.886459 5.032235 
1 1 1   14    8   15 o   96.325   1.9279   92.703   3.7020   95.555   5.4946   90.332   5.0097   97.674   2.8127   94.976   2.6373 2.698067 3.855742 
1 1 1   14    8   16 o  223.926   1.9607  505.322   8.4097  491.220   13.988  513.305   10.524  221.412   3.1588  226.439   2.3238 -5.026886 3.921485 
1 1 1   14    8   17 o   85.701   2.2050   73.173   3.7521   76.984   5.7154   70.286   4.9741   87.643   3.2606   83.759   2.9693 3.883484 4.410034 
1 1 1   14    8   18 o  160.962   1.5980  259.296   5.1432  264.294   7.3653  254.539   7.1852  162.475   2.2666  159.449   2.2531 3.025726 3.195951 
1 1 1   14    8   19 o   80.547   2.1250   64.974   3.4219   63.147   4.7592   66.929   4.9235   79.376   2.9979   81.718   3.0125 -2.341530 4.249987 
1 1 1   14    8   20 o  129.066   1.9946  167.542   4.9339  169.122   6.1689  164.737   8.2196  129.952   2.3735  128.180   3.2063 1.772690 3.989208 
1 1 1   14    8   21 o   74.350   2.5040   54.922   3.6945   51.360   4.8727   59.738   5.6664   71.553   3.4050   77.148   3.6724 -5.595482 5.008026 
1 1 1   14    8   22 o   23.731   5.5171   5.4928   3.0540   4.5556   4.3930   6.3693   4.2485   22.450   7.8816   25.011   7.7224 -2.561028 11.03428 
1 1 1   14    8   23 o   78.095   2.2982   61.130   3.5868   64.525   5.1651   57.968   4.9847   80.190   3.2206   76.001   3.2794 4.188934 4.596332 
1 1 1   14    8   24 o   81.293   2.2499   66.078   3.6513   71.324   5.3466   61.493   4.9984   84.307   3.1709   78.279   3.1927 6.027893 4.499805 
1 1 1   14    8   25 o   25.579   5.7476   6.6729   3.3328   4.7694   5.3879   7.8527   4.2417   23.812   8.6910   27.347   7.5235 -3.534504 11.49510 
1 1 1   14    8   26 o   54.101   3.5072   29.472   3.7885   31.185   5.5572   27.985   5.1784   55.561   5.0009   52.641   4.9186 2.919933 7.014403 
1 1 1   14    8   27 o  103.710   2.2029  106.885   4.4498  112.861   7.2466  103.267   5.6380  105.968   3.4192  101.451   2.7787 4.517166 4.405896 
1 1 1   14    8   28 o   23.439   5.9047   4.9837   3.5335   2.6693   5.7347   6.4000   4.4862   21.804   8.7148   25.075   7.9696 -3.271130 11.80938 
1 1 1   14    8   29 f   58.568   3.0839   34.832   3.5578   33.376   5.4649   35.903   4.6872   57.447   4.7565   59.689   3.9264 -2.241974 6.167701 
1 1 1   14    8   30 o   18.353   5.1404  -0.5407   3.3286   5.3174   4.6559  -6.6648   4.7605   23.596   8.1301   13.110   6.2924 10.48644 10.28076 
1 1 1   14    8   31 o   50.509   3.8691   26.170   3.7775   26.692   4.7956   25.318   6.1319   51.305   4.6735   49.712   6.1674 1.593182 7.738142 
1 1 1   14    8   32 o   46.650   3.4840   22.455   3.2095   19.736   4.7259   24.782   4.3725   43.911   5.3813   49.389   4.4265 -5.478657 6.967935 
1 1 1   14    8   33 o   62.834   2.7189   39.927   3.4131   42.177   4.9598   37.903   4.7041   64.512   3.8441   61.155   3.8460 3.356819 5.437719 
1 1 1   14    8   34 o   38.927   4.2084   15.816   3.1644   19.258   4.6611   12.874   4.3098   43.226   5.3915   34.628   6.4632 8.598064 8.416759 
1 1 1   14    8   35 o   44.484   3.7883   20.723   3.3292   22.648   4.5260   18.453   4.9145   46.907   4.8244   42.061   5.8420 4.845558 7.576547 
1 1 1   14    8   36 o   84.642   2.4959   72.972   4.2181   70.496   6.0732   75.280   5.8630   83.203   3.6497   86.080   3.4055 -2.877144 4.991752 
1 1 1   14    8   37 o   19.188   5.5602   1.5795   3.4463   4.2016   5.2612  -0.3912   4.5611   21.929   8.4566   16.447   7.2214 5.482214 11.12039 
1 1 1   14    8   38 o   38.272   6.4208   16.789   4.6242   18.725   8.0658   15.841   5.6439   39.200   10.194   37.343   7.8097 1.856937 12.84168 
1 1 1   14    8   39 o   48.276   5.1200   25.631   4.8344   24.525   6.1782   27.377   7.7639   47.413   6.5153   49.140   7.8999 -1.726551 10.23997 
1 1 1   14    8   40 f   33.343   5.9361   14.880   4.8763   1.9282   8.2176   21.918   6.0582   22.215   9.7239   44.472   6.8113 -22.25692 11.87215 
1 1 1   14    8   41 o   15.463   5.0895  -4.5531   3.9913  -9.3730   5.6722   0.1739   5.6173   13.000   6.3815   17.926   7.9302 -4.926263 10.17899 
1 1 1   14    8   42 o   37.576   5.7634   17.488   4.4003   25.182   6.4049   10.610   6.0558   46.813   6.8409   28.339   9.2774 18.47369 11.52687 
1 1 1   14    8   43 o   61.990   5.1232   47.330   5.6533   51.995   6.9249   38.007   9.7891   69.255   4.9996   54.726   8.9438 14.52914 10.24632 
1 1 1   14    8   44 o   33.059   6.3812   14.602   4.3393   15.425   6.2259   13.825   6.0511   34.019   9.0071   32.098   9.0416 1.921097 12.76242 
1 1 1   14    8   45 o   25.131   6.8996   7.3168   4.8303   3.1933   5.8479   16.171   8.5692   19.404   8.3449   30.858   10.990 -11.45372 13.79926 
1 1 1   14    9    0 o   33.138   7.6922   14.751   4.2718   15.519   4.9127   12.369   8.6500   37.402   7.3706   28.874   13.504 0.000000 0.000000 
1 1 1   14    9    1 o  217.131   1.8738  468.384   7.3427  480.174   13.848  463.773   8.6605  218.970   3.1620  215.291   2.0113 3.679230 3.747533 
1 1 1   14    9    2 o  129.636   1.6786  168.445   4.1731  167.301   6.9614  169.086   5.2137  129.277   2.6924  129.995   2.0054 -0.7184448 3.357192 
1 1 1   14    9    3 o  118.348   1.7673  141.799   4.0038  134.500   6.6237  146.002   5.0260  115.904   2.8574  120.793   2.0804 -4.888428 3.534538 
1 1 1   14    9    4 o  127.928   2.6378  164.398   4.5548  163.451   12.556  164.542   4.8877  127.616   4.9194  128.239   1.9057 -0.6226883 5.275669 
1 1 1   14    9    5 o   68.381   3.5943   43.862   3.2809   51.213   9.5203   42.871   3.4950   71.321   6.6743   65.440   2.6704 5.880516 7.188670 
1 1 1   14    9    6 o   78.438   2.9714   60.350   3.4378   63.704   8.6406   59.719   3.7472   79.634   5.4252   77.243   2.4256 2.390587 5.942781 
1 1 1   14    9    7 o  167.244   1.7940  278.063   5.1353  283.715   10.503  276.287   5.8869  168.310   3.1202  166.178   1.7713 2.132278 3.587917 
1 1 1   14    9    8 o   83.661   2.2301   68.123   3.4343   75.139   6.3662   65.243   4.0786   86.590   3.6760   80.733   2.5260 5.857704 4.460261 
1 1 1   14    9    9 o  154.677   1.7453  236.296   4.7497  246.188   9.3670  232.872   5.5106  156.792   2.9871  152.562   1.8060 4.230316 3.490628 
1 1 1   14    9   10 o  189.054   1.8019  359.445   6.2274  353.723   11.376  361.894   7.4415  187.933   3.0266  190.175   1.9565 -2.241776 3.603901 
1 1 1   14    9   11 o  311.541   2.0228  974.883   12.468  951.298   18.959  992.856   16.550  308.176   3.0759  314.906   2.6278 -6.729828 4.045557 
1 1 1   14    9   12 o  232.473   1.7059  543.005   7.6610  533.319   12.526  548.793   9.6833  230.777   2.7138  234.169   2.0676 -3.392090 3.411709 
1 1 1   14    9   13 o  135.803   1.6759  182.444   4.3642  192.215   7.3844  177.199   5.4102  138.544   2.6650  133.061   2.0330 5.482529 3.351896 
1 1 1   14    9   14 o  107.263   1.8757  117.273   3.8496  107.824   6.3179  122.852   4.8548  103.741   3.0450  110.785   2.1911 -7.043594 3.751426 
1 1 1   14    9   15 o  107.328   2.0756  116.623   4.0439  112.446   7.4358  118.377   4.8189  105.909   3.5105  108.748   2.2156 -2.838303 4.151188 
1 1 1   14    9   16 o   48.455   3.0618   23.583   2.9635   25.032   4.2019   22.149   4.1801   49.942   4.2068   46.968   4.4499 2.973785 6.123655 
1 1 1   14    9   17 o  162.036   1.7344  261.857   5.5482  269.318   8.6165  256.572   7.2516  163.984   2.6272  160.088   2.2649 3.896317 3.468726 
1 1 1   14    9   18 o  186.822   2.0594  346.994   7.0431  343.004   8.3872  356.538   12.971  185.089   2.2657  188.554   3.4396 -3.464706 4.118780 
1 1 1   14    9   19 o  160.158   1.7133  256.839   5.4434  256.509   7.2481  257.267   8.2438  160.055   2.2643  160.261   2.5720 -0.2061462 3.426666 
1 1 1   14    9   20 o  139.853   1.7721  196.472   4.9290  201.760   6.6802  190.152   7.3026  141.939   2.3532  137.768   2.6503 4.170761 3.544267 
1 1 1   14    9   21 o  144.154   1.6323  208.134   4.7057  206.156   6.6682  210.097   6.6416  143.471   2.3239  144.839   2.2928 -1.368103 3.264553 
1 1 1   14    9   22 o  128.493   1.7407  165.480   4.4712  159.846   6.3309  171.087   6.3155  126.305   2.5062  130.680   2.4164 -4.374718 3.481376 
1 1 1   14    9   23 o  125.202   1.8849  157.385   4.6618  155.538   7.1550  158.748   6.1452  124.538   2.8726  125.867   2.4412 -1.328156 3.769760 
1 1 1   14    9   24 o   65.144   2.9023   43.948   3.6593   36.215   5.6157   49.654   4.8241   59.960   4.6829   70.328   3.4297 -10.36798 5.804514 
1 1 1   14    9   25 o   37.241   4.4736   14.655   3.1608   10.253   4.4954   18.959   4.4452   31.131   7.3326   43.352   5.1270 -12.22086 8.947228 
1 1 1   14    9   26 o   23.895   5.7442   5.4617   3.3029   6.3513   4.5799   4.4976   4.7679   25.091   8.0602   22.700   8.1864 2.391153 11.48842 
1 1 1   14    9   27 o   27.672   5.5750   8.0745   3.2327   7.7773   4.6899   8.3435   4.4619   27.271   8.0515   28.073   7.7132 -0.8016911 11.14990 
1 1 1   14    9   28 o   40.528   4.7462   18.076   3.5352   13.106   5.5446   21.480   4.5889   34.986   8.0808   46.070   4.9804 -11.08362 9.492311 
1 1 1   14    9   29 o   32.017   6.0328   10.508   3.6920   12.343   6.7592   9.7279   4.4076   33.851   9.5626   30.184   7.3578 3.667694 12.06568 
1 1 1   14    9   30 o  106.322   2.0743  113.650   4.4087  115.818   6.1764  111.398   6.2950  107.367   2.8763  105.278   2.9897 2.088501 4.148677 
1 1 1   14    9   31 o   50.329   3.3429   25.853   3.3465   23.479   4.8227   28.058   4.6476   48.040   5.0194   52.618   4.4163 -4.577888 6.685719 
1 1 1   14    9   32 o   75.886   2.5224   58.544   3.8009   61.689   5.1685   54.839   5.6092   78.177   3.3056   73.595   3.8109 4.581146 5.044789 
1 1 1   14    9   33 o   33.884   5.5334   12.802   3.6069   13.676   4.5859   11.385   5.8407   35.725   6.6663   32.044   8.8338 3.681072 11.06689 
1 1 1   14    9   34 o   62.252   2.9005   39.135   3.5965   35.479   4.8395   43.644   5.3748   59.032   4.0991   65.472   4.1047 -6.439442 5.800914 
1 1 1   14    9   35 f   64.130   2.6596   41.935   3.4094   41.297   4.8784   42.543   4.7667   63.630   3.8334   64.630   3.6877 -1.000072 5.319249 
1 1 1   14    9   36 o   52.829   3.5576   28.687   3.7435   32.272   5.5766   25.746   5.0505   55.823   4.9949   49.835   5.0672 5.987633 7.115138 
1 1 1   14    9   37 o   18.874   5.6913   1.0773   3.6830   0.4101   6.1414   1.4520   4.6024   19.510   8.4729   18.238   7.6008 1.272043 11.38258 
1 1 1   14    9   38 o   17.961   5.4559   0.1761   3.6705  -2.8336   5.4394   2.6922   4.9734   16.062   7.3757   19.860   8.0415 -3.797876 10.91173 
1 1 1   14    9   39 f   62.818   3.6325   42.167   4.5117   36.563   6.5342   47.273   6.2373   58.471   5.5875   67.164   4.6433 -8.692493 7.265034 
1 1 1   14    9   40 o   33.070   5.8507   13.281   3.9261   10.225   5.6381   16.159   5.4704   28.900   8.8907   37.240   7.6077 -8.340014 11.70134 
1 1 1   14    9   41 o   49.149   4.1484   25.938   4.0337   22.571   5.2620   30.737   6.2816   45.415   5.7932   52.882   5.9393 -7.466736 8.296756 
1 1 1   14    9   42 o   15.380   5.1186  -3.7964   4.0821  -3.3428   5.8098  -4.2386   5.7367   15.662   7.3422   15.098   7.1338 0.5640049 10.23713 
1 1 1   14    9   43 o   23.101   6.0250   5.5296   3.9860   1.0690   5.4684   10.586   5.8222   18.017   7.9090   28.185   9.0913 -10.16865 12.05003 
1 1 1   14    9   44 o   23.842   9.1082   7.0977   6.0623   7.0977   6.0623  ?   ?    23.842   9.1082  ?   ?       ?      ? 
1 1 1   14    9   45 o   25.102   6.8434   8.6910   4.7461   5.5017   5.9093   14.487   7.9665   21.126   8.6919   29.078   10.573 -7.951937 13.68672 
1 1 1   14   10    0 o   72.355   3.8228   52.734   4.7924   52.090   5.5620   54.590   9.4426   71.817   3.8965   72.892   6.5781 0.000000 0.000000 
1 1 1   14   10    1 o  161.707   1.6108  261.175   5.0041  263.572   8.3472  259.830   6.2522  162.268   2.5720  161.146   1.9399 1.121170 3.221594 
1 1 1   14   10    2 o  124.267   1.6603  152.759   3.9489  160.653   6.7067  148.570   4.8855  126.681   2.6471  121.852   2.0047 4.829399 3.320531 
1 1 1   14   10    3 o  336.160   2.0249  1129.77   13.119  1137.80   21.710  1125.15   16.465  337.044   3.2206  335.277   2.4554 1.766907 4.049861 
1 1 1   14   10    4 f  139.989   1.8437  193.548   4.3995  201.209   9.0934  191.207   5.0270  141.735   3.2079  138.242   1.8182 3.493225 3.687325 
1 1 1   14   10    5 o  167.186   2.5067  278.178   5.6159  282.604   15.698  277.529   6.0139  167.822   4.6770  166.550   1.8054 1.272720 5.013361 
1 1 1   14   10    6 o   56.808   3.2011   33.212   3.0444   30.841   6.2716   33.943   3.4821   55.395   5.6607   58.220   2.9905 -2.824749 6.402128 
1 1 1   14   10    7 o   86.774   2.1995   74.403   3.3294   77.481   6.6516   73.373   3.8458   87.924   3.7826   85.624   2.2458 2.299904 4.399037 
1 1 1   14   10    8 o   16.634   4.8639   0.3533   2.8014  -5.4761   5.2327   2.6953   3.3167   14.805   6.9454   18.464   6.8110 -3.658316 9.727730 
1 1 1   14   10    9 o  178.466   1.8118  314.827   5.7909  327.874   11.102  309.949   6.7875  180.932   3.0679  176.000   1.9283 4.932190 3.623566 
1 1 1   14   10   10 o   29.257   4.8864   10.314   2.7905   4.0020   5.3581   12.664   3.2688   22.993   8.6218   35.520   4.6013 -12.52697 9.772778 
1 1 1   14   10   11 o  153.979   1.7414  238.213   4.7944  235.464   9.0979  239.270   5.6414  153.322   2.9669  154.635   1.8241 -1.313446 3.482796 
1 1 1   14   10   12 o   60.351   2.6875   35.808   3.0651   38.698   5.3796   34.419   3.7297   62.093   4.3319   58.609   3.1819 3.483509 5.374945 
1 1 1   14   10   13 o   47.515   3.1834   22.446   2.9191   23.507   4.8580   21.846   3.6518   48.361   5.0227   46.668   3.9125 1.692913 6.366715 
1 1 1   14   10   14 o  146.522   1.8192  214.154   4.8842  217.016   8.9504  212.940   5.8285  147.178   3.0407  145.866   1.9979 1.311554 3.638314 
1 1 1   14   10   15 o   32.638   5.0641   12.756   3.0668   6.3574   5.6990   15.364   3.6385   26.165   8.9968   39.111   4.6514 -12.94662 10.12810 
1 1 1   14   10   16 o  171.459   2.0382  294.439   6.9201  294.051   9.1611  294.955   10.560  171.349   2.6732  171.569   3.0775 -0.2206268 4.076447 
1 1 1   14   10   17 o  147.822   2.0395  218.776   5.9786  217.705   7.9455  220.174   9.0773  147.424   2.6948  148.221   3.0621 -0.7974091 4.078978 
1 1 1   14   10   18 o  133.753   1.6669  179.104   4.4572  177.708   6.2055  180.592   6.4062  133.217   2.3291  134.289   2.3852 -1.072418 3.333760 
1 1 1   14   10   19 o  130.510   1.6953  170.373   4.4216  161.200   6.1435  180.232   6.3688  126.868   2.4212  134.152   2.3737 -7.284081 3.390698 
1 1 1   14   10   20 o  111.307   1.9123  123.917   4.2481  120.906   5.7942  127.417   6.2469  109.853   2.6372  112.761   2.7700 -2.908272 3.824633 
1 1 1   14   10   21 o   64.397   2.4514   41.592   3.1527   41.134   4.3325   42.108   4.5962   64.026   3.3834   64.768   3.5482 -0.7424240 4.902772 
1 1 1   14   10   22 o  117.645   1.9349  138.624   4.4612  139.341   7.0588  138.147   5.7566  117.869   2.9943  117.420   2.4513 0.4492645 3.869756 
1 1 1   14   10   23 o  111.452   1.8211  124.551   4.0576  122.201   5.7852  126.827   5.6925  110.412   2.6198  112.492   2.5302 -2.079613 3.642162 
1 1 1   14   10   24 o  104.918   1.8895  110.396   3.9611  104.840   5.6004  115.957   5.6032  102.269   2.7381  107.567   2.6045 -5.297699 3.778972 
1 1 1   14   10   25 o  170.472   1.7601  291.086   5.9768  289.088   8.0836  293.496   8.8770  169.844   2.3797  171.100   2.5941 -1.255646 3.520282 
1 1 1   14   10   26 o  142.715   1.7179  204.347   4.8979  200.690   7.0599  207.741   6.8005  141.473   2.4952  143.957   2.3620 -2.484024 3.435823 
1 1 1   14   10   27 o  164.863   1.8189  273.559   5.8913  267.456   9.1848  277.826   7.6791  163.247   2.8131  166.480   2.3063 -3.232803 3.637710 
1 1 1   14   10   28 o   32.794   5.0635   12.129   3.3556   5.9825   5.1113   16.785   4.4485   24.918   8.5233   40.669   5.4691 -15.75133 10.12706 
1 1 1   14   10   29 o   31.613   4.9249   10.257   3.2163   16.500   4.7709   5.0558   4.3547   40.249   5.9267   22.977   7.8672 17.27196 9.849821 
1 1 1   14   10   30 o   45.340   4.7874   18.722   4.0515   28.615   7.5937   14.785   4.7903   52.678   7.2077   38.001   6.3028 14.67633 9.574766 
1 1 1   14   10   31 o   64.163   3.0796   41.925   3.7897   41.123   6.2919   42.381   4.7475   63.550   4.9504   64.777   3.6645 -1.227554 6.159146 
1 1 1   14   10   32 o   33.252   4.9318   11.899   3.1740   12.916   4.5809   10.960   4.4019   34.686   6.8472   31.818   7.0997 2.868231 9.863547 
1 1 1   14   10   33 o   25.572   5.2816   6.7611   3.2659   11.292   4.4559   1.5015   4.8008   32.222   7.1053   18.921   7.8163 13.30158 10.56317 
1 1 1   14   10   34 o   51.650   4.0726   28.267   3.8362   29.251   4.6230   26.092   6.8746   53.529   4.3182   49.770   6.9063 3.758793 8.145179 
1 1 1   14   10   35 o   22.184   5.1512   4.1381   3.1141  -0.9852   4.4378   9.1082   4.3710   15.824   7.0183   28.544   7.5422 -12.72006 10.30249 
1 1 1   14   10   36 o   18.032   5.5400  -1.6951   3.7218   3.7268   6.1983  -4.7523   4.6543   22.453   9.0244   13.611   6.4285 8.842078 11.07996 
1 1 1   14   10   37 o   36.151   4.9915   14.367   3.4737   16.432   5.1559   12.651   4.7008   38.630   6.9242   33.672   7.1912 4.957909 9.982911 
1 1 1   14   10   38 o   21.393   5.9141   3.4843   3.7760   6.3405   5.5457   1.0157   5.1558   24.366   8.8248   18.421   7.8759 5.944336 11.82821 
1 1 1   14   10   39 o   31.198   6.1485   11.695   3.9929   13.860   5.9084   9.8753   5.4173   33.804   8.6920   28.591   8.6986 5.212767 12.29704 
1 1 1   14   10   40 o   19.529   5.7242   1.2246   3.9091   5.8644   5.7127  -2.8609   5.3606   23.427   8.8732   15.630   7.2341 7.797693 11.44836 
1 1 1   14   10   41 o   23.278   6.0993   5.7739   3.9912   9.3132   5.6559   2.2633   5.6329   27.104   8.9659   19.452   8.2717 7.651516 12.19870 
1 1 1   14   10   42 o   18.947   5.5775   1.5609   3.8436   5.8802   5.2503  -3.4275   5.6423   22.536   8.5150   15.358   7.2061 7.178154 11.15497 
1 1 1   14   10   43 o   26.228   6.2889   5.0940   4.6472  -2.8512   5.8324   18.909   7.6907   15.863   7.4199   36.593   10.156 -20.73049 12.57789 
1 1 1   14   10   44 o   19.789   6.1980  -4.6297   5.5077 -16.0361   7.3680   9.8157   8.2916   13.165   6.5825   26.412   10.504 -13.24700 12.39606 
1 1 1   14   11    0 o   73.837   3.5443   52.591   4.4296   50.199   5.0355   60.775   9.3140   70.544   3.5888   77.131   6.1131 0.000000 0.000000 
1 1 1   14   11    1 o  133.214   1.5232  178.345   4.0198  171.674   6.0556  183.600   5.3749  130.970   2.3118  135.458   1.9840 -4.487656 3.046417 
1 1 1   14   11    2 o  198.897   1.6298  392.436   6.1872  407.513   10.542  384.514   7.6418  201.762   2.6125  196.032   1.9491 5.729965 3.259506 
1 1 1   14   11    3 o   96.399   2.0203   96.242   3.4129   86.358   6.5148   99.980   4.0067   92.840   3.5086   99.959   2.0042 -7.118881 4.040676 
1 1 1   14   11    4 o   68.815   2.6571   50.885   3.0659   41.122   6.0610   54.242   3.5542   64.014   4.7342   73.616   2.4140 -9.601982 5.314101 
1 1 1   14   11    5 o   60.471   4.2495   38.461   3.4259   34.539   9.3224   39.073   3.6837   58.477   7.9711   62.465   2.9486 -3.988613 8.498946 
1 1 1   14   11    6 o  155.243   1.7578  245.005   4.7996  233.306   9.2586  249.305   5.6126  152.631   3.0330  157.854   1.7778 -5.222702 3.515613 
1 1 1   14   11    7 o   18.341   5.2905   1.2103   2.7833   2.0490   5.3187   0.8940   3.2662   20.808   8.3611   15.873   6.4847 4.935217 10.58110 
1 1 1   14   11    8 o  194.953   1.8684  382.409   6.8724  374.757   11.827  386.309   8.4441  193.434   3.0572  196.471   2.1490 -3.036926 3.736892 
1 1 1   14   11    9 o   61.749   2.7773   41.129   3.1100   30.609   5.2871   46.694   3.8457   55.213   4.7879   68.285   2.8159 -13.07197 5.554577 
1 1 1   14   11   10 o  215.705   1.8178  465.425   6.8661  466.778   13.514  464.955   7.9717  215.852   3.1304  215.559   1.8491 0.2926941 3.635690 
1 1 1   14   11   11 o   44.754   3.7848   21.868   2.8396   16.918   5.5362   23.635   3.3079   40.948   6.7600   48.561   3.4059 -7.612587 7.569540 
1 1 1   14   11   12 o  124.374   1.8555  158.539   4.0036  147.564   7.8383  162.413   4.6569  121.349   3.2297  127.399   1.8277 -6.049881 3.710949 
1 1 1   14   11   13 f  123.577   2.0020  153.625   4.7799  150.357   7.8057  155.585   6.0461  122.495   3.1861  124.660   2.4251 -2.165024 4.004031 
1 1 1   14   11   14 o   33.218   5.5847   11.765   3.6464   10.232   5.5322   12.942   4.8488   31.263   8.5881   35.173   7.1415 -3.910645 11.16946 
1 1 1   14   11   15 o  120.396   2.0203  145.171   4.8632  146.309   6.9805  144.098   6.7792  120.853   2.8880  119.940   2.8261 0.9123001 4.040693 
1 1 1   14   11   16 o  202.910   1.6696  413.865   6.4996  406.461   10.801  418.068   8.1381  201.445   2.6808  204.375   1.9910 -2.930557 3.339275 
1 1 1   14   11   17 o   88.473   2.0684   79.467   3.4766   75.063   5.8395   81.885   4.3271   86.518   3.3747   90.427   2.3926 -3.908875 4.136822 
1 1 1   14   11   18 o  216.855   1.6411  470.915   7.1174  468.338   10.069  473.489   10.062  216.261   2.3279  217.449   2.3137 -1.187851 3.282155 
1 1 1   14   11   19 f   79.497   2.1759   63.348   3.4593   64.111   4.9268   62.606   4.8583   79.969   3.0805   79.025   3.0739 0.9438324 4.351795 
1 1 1   14   11   20 o  199.228   1.8355  397.552   7.3125  405.029   10.462  390.411   10.225  201.058   2.6018  197.398   2.5899 3.659698 3.671078 
1 1 1   14   11   21 o  147.394   1.6453  217.706   4.8472  214.675   6.9450  220.585   6.7684  146.388   2.3721  148.399   2.2805 -2.011383 3.290521 
1 1 1   14   11   22 o  131.518   1.7044  173.256   4.4805  165.007   6.2774  181.823   6.3971  128.324   2.4459  134.712   2.3744 -6.388168 3.408831 
1 1 1   14   11   23 o  168.167   1.6191  283.183   5.4381  285.513   7.9129  281.098   7.4862  168.815   2.3437  167.519   2.2344 1.296310 3.238121 
1 1 1   14   11   24 o  127.537   1.7334  162.980   4.4170  162.908   6.3896  163.047   6.1127  127.504   2.5057  127.570   2.3958 -0.6566620E-01 3.466738 
1 1 1   14   11   25 o   29.959   5.5173   9.5532   3.3416   9.9299   4.6920   9.1654   4.7601   30.538   7.6830   29.379   7.9203 1.158821 11.03451 
1 1 1   14   11   26 o  142.908   1.7161  204.175   4.8957  213.891   7.1968  195.806   6.6793  146.059   2.4637  139.758   2.3896 6.300430 3.432153 
1 1 1   14   11   27 o   82.145   2.4507   68.145   3.9328   66.524   6.2321   69.218   5.0698   81.277   3.8339   83.013   3.0536 -1.735321 4.901324 
1 1 1   14   11   28 o   53.725   3.3721   30.114   3.4882   25.038   5.4423   33.653   4.5445   49.663   5.4791   57.786   3.9322 -8.122349 6.744110 
1 1 1   14   11   29 o   71.849   2.5054   51.512   3.5838   57.529   5.3798   46.711   4.8052   75.585   3.5588   68.113   3.5274 7.472168 5.010710 
1 1 1   14   11   30 o   68.304   2.6021   46.606   3.5282   50.708   5.4025   43.556   4.6589   70.878   3.8111   65.731   3.5439 5.147079 5.204202 
1 1 1   14   11   31 o   58.234   2.8836   34.588   3.3306   32.293   4.9358   36.506   4.5129   56.390   4.3764   60.077   3.7559 -3.686485 5.767136 
1 1 1   14   11   32 o   62.384   3.7929   41.356   4.3343   36.117   7.5967   43.885   5.2777   58.999   6.4379   65.768   4.0124 -6.768551 7.585886 
1 1 1   14   11   33 o   31.986   4.9531   11.144   3.0719   10.937   4.5441   11.318   4.1688   31.612   7.3247   32.359   6.6694 -0.7469044 9.906152 
1 1 1   14   11   34 o   75.567   2.3144   57.840   3.4972   57.271   4.8893   58.436   5.0043   75.193   3.2511   75.941   3.2948 -0.7479553 4.628811 
1 1 1   14   11   35 o   36.963   5.3894   18.828   3.7792   24.280   4.5058   5.8921   6.9403   48.561   4.6392   25.364   9.7293 23.19718 10.77875 
1 1 1   14   11   36 o   64.570   3.2623   43.133   4.1947   43.033   5.6757   43.254   6.2271   64.589   4.3938   64.552   4.8233 0.3676605E-01 6.524516 
1 1 1   14   11   37 o   30.234   5.5684   10.467   3.4025   9.8563   5.0238   10.985   4.6246   29.303   8.2334   31.165   7.4993 -1.862478 11.13678 
1 1 1   14   11   38 o   32.371   5.9621   12.388   3.8948   13.423   5.7230   11.496   5.3156   33.595   8.5052   31.147   8.3574 2.448122 11.92412 
1 1 1   14   11   39 o   27.059   6.0234   8.3501   3.8391   12.547   5.6291   4.7003   5.2495   32.172   8.5858   21.947   8.4505 10.22579 12.04688 
1 1 1   14   11   40 f   24.789   6.2962   7.1256   3.9746   7.9654   5.8629   6.4115   5.4066   25.766   9.0992   23.811   8.7047 1.955292 12.59231 
1 1 1   14   11   41 o   16.095   5.2667  -2.5747   4.0495  -1.4873   5.7711  -3.6295   5.6837   16.786   7.6616   15.404   7.2285 1.381683 10.53331 
1 1 1   14   11   42 o   39.692   6.3643   19.451   4.8965   14.614   6.2330   27.248   7.9135   33.216   9.1120   46.168   8.8875 -12.95150 12.72854 
1 1 1   14   11   43 o   26.551   6.6403   8.2885   3.9519   6.6434   4.5619   13.236   7.9110   23.200   8.0424   29.902   10.569 -6.702272 13.28069 
1 1 1   14   11   44 o   16.556   7.9722   0.0000   0.0000  ?   ?   -6.0289   7.7949  ?   ?    16.556   7.9722      ?      ? 
1 1 1   14   12    0 o   18.688   7.5108   4.7147   4.1373   5.7107   4.7177   1.3975   8.6098   19.579   9.8617   17.796   11.331 0.000000 0.000000 
1 1 1   14   12    1 o  262.928   1.7247  691.968   9.0691  691.538   12.867  692.393   12.784  262.846   2.4477  263.011   2.4304 -0.1642761 3.449347 
1 1 1   14   12    2 o  120.483   1.7576  143.924   3.9697  149.246   7.0158  141.418   4.8145  122.086   2.8733  118.881   2.0250 3.205902 3.515154 
1 1 1   14   12    3 o  335.761   2.2762  1126.77   13.798  1134.91   25.893  1123.54   16.306  336.487   3.8475  335.034   2.4334 1.453186 4.552442 
1 1 1   14   12    4 o   54.464   3.1949   31.573   2.8870   26.501   5.8568   33.202   3.3182   51.345   5.7033   57.582   2.8813 -6.237400 6.389806 
1 1 1   14   12    5 o  319.272   2.3644   0.0000   0.0000  ?   ?   1020.27   15.098  ?   ?   319.272   2.3644      ?      ? 
1 1 1   14   12    6 o   57.796   4.7952   40.024   3.3658   26.825   8.9560   42.195   3.6320   50.677   9.1733   64.915   2.7975 -14.23891 9.590401 
1 1 1   14   12    7 o  184.750   1.8509  341.597   6.4069  342.114   11.240  341.349   7.7977  184.815   3.0408  184.685   2.1111 0.1302032 3.701798 
1 1 1   14   12    8 o   40.485   4.2438   18.285   2.7451   14.062   5.4573   19.716   3.1762   36.620   7.6952   44.351   3.5808 -7.730232 8.487554 
1 1 1   14   12    9 o   99.817   2.1827   98.725   4.1927  103.766   7.0314   95.944   5.2227  101.750   3.4553   97.884   2.6678 3.865288 4.365323 
1 1 1   14   12   10 o  111.632   1.9997  125.451   4.1387  123.105   7.3669  126.533   5.0028  110.831   3.3235  112.432   2.2248 -1.600273 3.999401 
1 1 1   14   12   11 o   18.828   5.8629  -0.8705   3.7154  -1.5248   7.6145  -0.6660   4.2564   21.415   9.3671   16.241   7.0534 5.173914 11.72574 
1 1 1   14   12   12 o   58.842   3.4038   33.296   3.8888   41.096   6.5271   29.004   4.8420   63.939   5.1042   53.745   4.5046 10.19328 6.807655 
1 1 1   14   12   13 f  271.818   2.4916  740.767   13.535  742.542   18.786  738.852   19.517  272.170   3.4511  271.465   3.5947 0.7045593 4.983201 
1 1 1   14   12   14 o   87.221   2.1508   75.646   3.4933   77.792   6.2401   74.666   4.2158   88.085   3.5421   86.356   2.4409 1.729332 4.301674 
1 1 1   14   12   15 o  195.904   1.6771  385.691   6.2641  379.511   10.558  389.047   7.7816  194.651   2.7122  197.157   1.9734 -2.506302 3.354136 
1 1 1   14   12   16 o  142.896   1.7920  203.770   5.0592  209.156   7.8331  199.915   6.6267  144.495   2.7105  141.298   2.3450 3.196945 3.584086 
1 1 1   14   12   17 o  136.193   2.2320  188.574   5.5599  179.408   10.055  192.610   6.6727  133.704   3.7603  138.682   2.4057 -4.978271 4.464021 
1 1 1   14   12   18 o   27.651   5.2606   8.0627   2.9752   7.2954   4.4465   8.6847   4.0034   26.584   7.8369   28.717   7.0199 -2.132517 10.52125 
1 1 1   14   12   19 o   78.597   2.5763   62.741   3.9867   67.157   5.3130   57.051   6.0312   81.829   3.2464   75.365   4.0014 6.464516 5.152687 
1 1 1   14   12   20 o   88.871   2.7615   82.507   4.3246   86.436   5.1067   72.548   8.1313   92.864   2.7496   84.878   4.7900 7.985252 5.523032 
1 1 1   14   12   21 o   41.035   3.7897   17.014   3.0722   20.651   4.4484   13.698   4.2481   45.263   4.9140   36.808   5.7706 8.454605 7.579364 
1 1 1   14   12   22 o   26.493   5.2729   7.4157   2.9384   6.0441   4.3820   8.5364   3.9609   24.570   7.8832   28.416   7.0049 -3.846161 10.54582 
1 1 1   14   12   23 o   19.568   5.3105   2.2297   2.9976   4.4045   4.4295   0.3923   4.0714   22.278   7.9048   16.857   7.0936 5.421412 10.62101 
1 1 1   14   12   24 o  179.684   1.6335  323.254   5.8643  328.912   8.5200  318.159   8.0839  181.171   2.3514  178.198   2.2682 2.973297 3.267078 
1 1 1   14   12   25 o   25.773   5.3333   6.5087   3.1709   2.6651   4.4087   10.628   4.5641   19.928   7.7295   31.618   7.3505 -11.69021 10.66653 
1 1 1   14   12   26 o  153.171   1.6722  235.294   5.1179  232.906   7.3773  237.510   7.1059  152.412   2.4202  153.929   2.3082 -1.517593 3.344390 
1 1 1   14   12   27 o   36.594   4.8047   14.168   3.3368   12.932   5.3061   14.976   4.2916   34.784   7.8181   38.405   5.5873 -3.621452 9.609412 
1 1 1   14   12   28 o   97.265   2.1357   95.669   4.1061   90.598   6.2076   99.613   5.4750   94.919   3.2700   99.611   2.7482 -4.691711 4.271452 
1 1 1   14   12   29 o   60.245   2.7617   36.633   3.3073   36.474   4.9523   36.760   4.4433   60.097   4.1203   60.393   3.6786 -0.2956848 5.523497 
1 1 1   14   12   30 o   25.424   5.6149   6.6354   3.2424   4.6689   4.5615   8.6440   4.6099   22.510   8.0182   28.338   7.8624 -5.827511 11.22986 
1 1 1   14   12   31 o   84.349   2.2966   71.894   3.8666   73.562   5.3418   70.058   5.6040   85.406   3.1273   83.292   3.3641 2.114357 4.593119 
1 1 1   14   12   32 o   88.461   2.1036   78.904   3.7109   79.014   5.4613   78.810   5.0579   88.490   3.0858   88.432   2.8598 0.5864716E-01 4.207203 
1 1 1   14   12   33 o   77.606   2.9967   57.327   4.0876   70.157   8.3433   53.274   4.6889   82.630   5.0486   72.581   3.2301 10.04849 5.993494 
1 1 1   14   12   34 o   82.860   2.4100   70.274   3.8989   67.134   6.1460   72.388   5.0437   81.148   3.7869   84.572   2.9819 -3.423653 4.819975 
1 1 1   14   12   35 o   47.958   3.5274   23.786   3.3779   21.991   4.7015   25.701   4.8564   46.051   5.1046   49.865   4.8695 -3.813946 7.054724 
1 1 1   14   12   36 o   44.667   3.8098   21.092   3.3538   19.265   5.0451   22.539   4.4892   42.715   5.9055   46.619   4.8149 -3.903076 7.619573 
1 1 1   14   12   37 o   30.786   6.8076   9.6648   4.1329   7.7637   4.7360   15.736   8.4634   26.135   8.1705   35.437   10.891 -9.301903 13.61523 
1 1 1   14   12   38 o   27.626   6.1405   9.0305   3.8252   7.3597   5.3505   10.777   5.4708   25.323   8.7164   29.928   8.6516 -4.604706 12.28109 
1 1 1   14   12   39 o   23.862   6.1676   6.2481   3.8610   7.1481   5.4441   5.3373   5.4767   24.923   8.7715   22.801   8.6727 2.121435 12.33510 
1 1 1   14   12   40 o   24.574   6.0675   6.5384   3.8980   2.7783   5.3106   10.931   5.7396   19.730   8.1900   29.417   8.9545 -9.686684 12.13505 
1 1 1   14   12   41 o   21.497   6.3819   3.5147   4.5843   1.4671   5.9189   6.5846   7.2475   18.934   8.2706   24.060   9.7217 -5.125317 12.76379 
1 1 1   14   12   42 o   17.423   5.8807  -5.3233   5.6609  -6.3168   8.7916  -4.6197   7.3987   17.836   8.5587   17.009   8.0672 0.8270741 11.76141 
1 1 1   14   12   43 o   27.529   10.475   0.0000   0.0000  ?   ?    10.867   7.9926  ?   ?    27.529   10.475      ?      ? 
1 1 1   14   12   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    0 o   88.246   3.3237   75.720   4.8610   73.443   5.4842   84.065   10.499   85.482   3.2178   91.011   5.8167 0.000000 0.000000 
1 1 1   14   13    1 o   73.888   2.3189   54.348   3.4144   50.766   4.5956   58.761   5.1013   71.190   3.2277   76.586   3.3304 -5.396935 4.637838 
1 1 1   14   13    2 o  172.478   1.5506  297.836   5.1578  297.296   8.5035  298.151   6.4875  172.336   2.4671  172.620   1.8791 -0.2839050 3.101258 
1 1 1   14   13    3 o   73.224   2.5639   55.613   3.2924   49.787   6.2721   57.829   3.8682   70.444   4.4519   76.005   2.5447 -5.561081 5.127840 
1 1 1   14   13    4 o  172.034   1.7711  292.858   5.4401  303.847   10.472  288.796   6.3666  174.178   3.0060  169.889   1.8738 4.288956 3.542189 
1 1 1   14   13    5 o  107.264   2.1139  119.925   4.1174  103.688   7.3386  127.384   4.9740  101.712   3.6076  112.816   2.2045 -11.10490 4.227806 
1 1 1   14   13    6 o  161.436   2.4586  265.859   5.7451  254.442   14.423  268.012   6.2634  159.216   4.5295  163.656   1.9136 -4.440140 4.917154 
1 1 1   14   13    7 o   91.295   2.2301   83.117   3.8908   84.813   6.5842   82.207   4.8230   91.983   3.5791   90.608   2.6615 1.375023 4.460168 
1 1 1   14   13    8 o   98.725   2.1991   97.962   4.0911   96.715   7.0708   98.589   5.0160   98.219   3.5995   99.230   2.5275 -1.010925 4.398239 
1 1 1   14   13    9 o  155.485   1.9836  243.430   6.1031  232.473   9.2139  251.997   8.1466  152.331   3.0243  158.639   2.5676 -6.308075 3.967256 
1 1 1   14   13   10 o   85.446   2.2082   72.058   3.3576   75.559   6.5132   70.791   3.9183   86.801   3.7518   84.091   2.3298 2.710098 4.416315 
1 1 1   14   13   11 f  165.728   1.9031  273.854   5.9614  278.727   10.319  271.413   7.3034  166.791   3.0935  164.665   2.2177 2.125977 3.806268 
1 1 1   14   13   12 o   42.956   3.7740   17.643   2.9531   20.784   5.6487   16.462   3.4642   45.413   6.2193   40.498   4.2769 4.914677 7.547976 
1 1 1   14   13   13 o  120.348   1.8745  148.624   3.9940  137.302   7.5629  153.002   4.7033  117.049   3.2307  123.648   1.9019 -6.598679 3.748919 
1 1 1   14   13   14 o  103.988   2.0434  110.101   3.6686  104.826   7.2779  111.898   4.2478  102.241   3.5592  105.735   2.0087 -3.493645 4.086895 
1 1 1   14   13   15 o  136.034   1.7754  182.020   4.4574  193.883   8.1601  176.975   5.3214  139.099   2.9332  132.968   2.0010 6.130920 3.550729 
1 1 1   14   13   16 o  145.138   1.9595  211.414   4.8801  210.365   9.8805  211.752   5.6125  144.828   3.4111  145.449   1.9294 -0.6212463 3.918960 
1 1 1   14   13   17 o   73.639   4.6207   54.076   3.8339   55.748   13.051   53.918   4.0108   73.920   8.8278   73.358   2.7337 0.5620270 9.241388 
1 1 1   14   13   18 o  105.790   1.9235  114.007   3.8381  106.383   6.5210  118.048   4.7475  103.001   3.1655  108.579   2.1862 -5.577751 3.847020 
1 1 1   14   13   19 o  136.552   1.5426  185.717   4.1782  194.300   6.3898  179.306   5.5222  139.283   2.2938  133.820   2.0633 5.462357 3.085274 
1 1 1   14   13   20 o   50.842   3.4080   25.832   3.3967   19.381   4.5855   33.676   5.0562   43.831   5.2309   57.853   4.3698 -14.02269 6.815991 
1 1 1   14   13   21 o  126.320   1.9493  159.049   4.8070  155.792   6.1321  164.240   7.7420  124.686   2.4590  127.953   3.0253 -3.267365 3.898649 
1 1 1   14   13   22 o  113.770   2.0903  131.989   4.5926  139.068   5.8749  120.865   7.3644  117.806   2.4935  109.734   3.3555 8.071594 4.180564 
1 1 1   14   13   23 o  107.533   2.1537  114.811   4.4858  111.421   5.6384  120.658   7.4043  105.430   2.6740  109.635   3.3768 -4.205025 4.307328 
1 1 1   14   13   24 o  139.887   1.7925  196.625   4.9970  201.549   6.8360  190.975   7.3226  141.790   2.4106  137.984   2.6534 3.806335 3.584934 
1 1 1   14   13   25 o   53.807   3.1189   29.074   3.3473   32.223   4.8984   26.317   4.5847   56.536   4.3321   51.077   4.4880 5.458473 6.237721 
1 1 1   14   13   26 o   32.246   5.0555   10.944   3.1945   14.112   4.7051   8.2350   4.3511   36.635   6.6682   27.856   7.6006 8.778599 10.11107 
1 1 1   14   13   27 o   95.226   2.3844   93.012   4.3503   84.465   7.0873   98.180   5.5106   91.560   3.8703   98.893   2.7862 -7.332619 4.768850 
1 1 1   14   13   28 o   44.665   3.5791   20.222   3.1887   20.308   4.6873   20.148   4.3505   44.732   5.2394   44.598   4.8775 0.1332932 7.158292 
1 1 1   14   13   29 o   29.587   5.6782   9.5008   3.4453   10.289   4.5426   8.4329   5.2863   30.943   7.4241   28.232   8.5936 2.711588 11.35635 
1 1 1   14   13   30 o  117.601   1.8355  138.390   4.3029  146.751   6.4083  131.525   5.8066  120.807   2.6523  114.394   2.5380 6.412445 3.670951 
1 1 1   14   13   31 o   60.613   2.7884   37.120   3.3616   38.461   5.0616   36.062   4.4965   61.552   4.1117   59.673   3.7676 1.878387 5.576782 
1 1 1   14   13   32 o   49.267   3.5044   24.908   3.2717   24.790   5.5884   24.969   4.0356   48.982   5.7045   49.551   4.0722 -0.5686035 7.008826 
1 1 1   14   13   33 o   38.384   4.1882   15.209   3.0910   19.628   4.7115   11.870   4.0956   43.579   5.4057   33.189   6.3985 10.38988 8.376308 
1 1 1   14   13   34 o   53.888   3.0937   30.764   3.2128   22.545   4.6924   38.017   4.4080   46.668   5.0274   61.107   3.6068 -14.43897 6.187398 
1 1 1   14   13   35 o   27.829   6.7824   6.4885   3.9941   14.257   8.5261   4.3043   4.5209   34.243   10.997   21.415   7.9414 12.82744 13.56481 
1 1 1   14   13   36 o   65.224   2.9397   43.688   3.8187   43.842   5.6676   43.560   5.1678   65.251   4.3429   65.198   3.9632 0.5324554E-01 5.879437 
1 1 1   14   13   37 o   18.274   5.4722   1.2772   3.4470   1.7211   4.5745   0.6941   5.2433   18.283   7.5960   18.266   7.8791 0.1721191E-01 10.94439 
1 1 1   14   13   38 o   19.916   6.0979   1.2096   4.5354   3.9390   5.2668  -6.6214   8.9210   21.168   8.3863   18.663   8.8548 2.504850 12.19580 
1 1 1   14   13   39 o   49.145   4.2265   26.236   4.1282   22.695   5.7326   30.051   5.9498   45.482   6.3021   52.808   5.6334 -7.325813 8.452931 
1 1 1   14   13   40 o   33.502   6.4946   14.753   4.4944   15.971   5.7812   12.894   7.1453   36.085   8.1954   30.919   10.077 5.166304 12.98921 
1 1 1   14   13   41 o   35.804   7.2299   16.328   5.8213   29.419   9.4233   8.2489   7.4028   46.123   10.455   25.485   9.9890 20.63790 14.45979 
1 1 1   14   13   42 o   44.568   8.8483   0.0000   0.0000  ?   ?    25.529   7.6067  ?   ?    44.568   8.8483      ?      ? 
1 1 1   14   13   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   14    0 o   31.586   6.4428   15.188   4.5431   20.918   5.4645   2.3644   8.1754   45.075   6.1676   18.097   11.314 0.000000 0.000000 
1 1 1   14   14    1 o  123.218   1.8032  151.766   4.4401  158.260   6.4366  145.870   6.1329  125.728   2.5597  120.707   2.5404 5.021172 3.606366 
1 1 1   14   14    2 o   82.875   2.0572   68.314   3.3888   72.885   5.1429   64.808   4.5052   85.303   3.0145   80.446   2.8001 4.856323 4.114317 
1 1 1   14   14    3 o  168.903   1.7456  287.524   5.3891  280.844   9.8275  290.396   6.4445  167.452   2.9344  170.354   1.8915 -2.902222 3.491203 
1 1 1   14   14    4 o   40.806   3.7454   16.219   2.8121   18.062   5.2250   15.468   3.3366   42.348   6.1691   39.263   4.2490 3.085712 7.490756 
1 1 1   14   14    5 o  114.361   1.9140  131.885   4.0074  128.681   7.2845  133.275   4.7989  113.326   3.2139  115.397   2.0793 -2.071419 3.827920 
1 1 1   14   14    6 o   60.668   4.2998   37.478   3.6280   36.506   9.5870   37.641   3.9195   60.046   7.9831   61.291   3.1974 -1.245270 8.599639 
1 1 1   14   14    7 o   74.008   2.4992   55.626   3.4303   52.966   6.0533   56.885   4.1632   72.652   4.1659   75.364   2.7621 -2.712326 4.998416 
1 1 1   14   14    8 o   92.958   2.0898   86.834   3.3549   86.028   6.7211   87.101   3.8717   92.629   3.6280   93.288   2.0751 -0.6590042 4.179542 
1 1 1   14   14    9 o  107.419   2.0537  117.300   4.0565  111.175   7.2616  120.078   4.8907  105.313   3.4476  109.525   2.2327 -4.211533 4.107419 
1 1 1   14   14   10 o   22.835   5.9141   4.0526   3.4594   5.4137   5.6082   3.2166   4.3953   24.922   8.8894   20.747   7.8030 4.174936 11.82829 
1 1 1   14   14   11 o   55.770   2.9476   28.477   2.8940   37.120   5.9717   25.824   3.3084   60.778   4.9128   50.763   3.2587 10.01470 5.895293 
1 1 1   14   14   12 o   51.657   3.3816   27.145   3.1685   26.013   5.8215   27.621   3.7769   50.828   5.7266   52.485   3.5981 -1.656223 6.763196 
1 1 1   14   14   13 o  134.522   2.0708   0.0000   0.0000  ?   ?   181.135   5.5713  ?   ?   134.522   2.0708      ?      ? 
1 1 1   14   14   14 o   59.310   3.8293   33.991   3.4775   37.696   8.4294   33.231   3.8175   61.050   6.9037   57.571   3.3155 3.479176 7.658536 
1 1 1   14   14   15 o  165.989   2.2531  270.017   5.9256  286.488   13.611  266.165   6.5821  168.915   4.0289  163.062   2.0183 5.853256 4.506172 
1 1 1   14   14   16 o   49.858   3.4646   25.258   3.2950   24.175   5.5045   25.863   4.1133   48.968   5.6205   50.748   4.0527 -1.779861 6.929193 
1 1 1   14   14   17 o   82.680   2.9213   65.796   4.1044   74.198   8.6793   63.376   4.6581   85.843   5.0553   79.517   2.9290 6.326111 5.842543 
1 1 1   14   14   18 o   17.176   5.0578  -0.2834   3.1763  -5.9386   5.2522   2.9774   3.9883   14.546   6.8579   19.805   7.4361 -5.258795 10.11565 
1 1 1   14   14   19 o   67.555   2.7316   45.826   3.5573   45.951   5.8753   45.753   4.4697   67.585   4.3465   67.524   3.3097 0.6147766E-01 5.463203 
1 1 1   14   14   20 o   34.853   4.4837   12.938   2.9860   15.621   4.0547   9.7579   4.4137   39.346   5.1527   30.361   7.3392 8.985405 8.967419 
1 1 1   14   14   21 o   79.054   2.1608   62.652   3.4132   58.903   4.7642   66.606   4.8923   76.622   3.1089   81.487   3.0019 -4.865364 4.321637 
1 1 1   14   14   22 o   61.825   2.6185   38.554   3.2237   35.408   4.6392   41.491   4.4829   59.361   3.9076   64.289   3.4865 -4.928570 5.236937 
1 1 1   14   14   23 o   91.618   1.9901   84.363   3.6381   81.381   5.2703   87.077   5.0283   90.057   2.9261   93.179   2.6982 -3.122231 3.980242 
1 1 1   14   14   24 o  115.075   2.3021  133.932   4.9140  135.483   5.9482  130.598   8.7211  116.232   2.5588  113.917   3.8278 2.314980 4.604276 
1 1 1   14   14   25 o   95.558   2.3370   93.922   4.3459  104.042   5.7329   80.250   6.6634  101.817   2.8153   89.300   3.7309 12.51751 4.673960 
1 1 1   14   14   26 o   97.355   2.0103   95.440   3.9025   89.701   5.6225  100.774   5.4208   94.505   2.9747  100.206   2.7049 -5.701004 4.020608 
1 1 1   14   14   27 o   68.033   3.0232   48.573   3.8684   40.708   6.3851   53.134   4.8623   63.384   5.0368   72.682   3.3450 -9.297115 6.046343 
1 1 1   14   14   28 o   20.220   5.0056   0.9981   3.2200   8.0204   4.5292  -6.1794   4.5789   27.467   7.8498   12.972   6.2131 14.49467 10.01113 
1 1 1   14   14   29 o   44.969   3.6767   20.624   3.2865   23.622   4.7144   17.789   4.5840   48.200   4.8904   41.738   5.4915 6.462288 7.353390 
1 1 1   14   14   30 o   72.710   2.4741   53.450   3.5959   55.327   5.0743   51.557   5.0965   74.009   3.4282   71.412   3.5684 2.596130 4.948285 
1 1 1   14   14   31 o   56.916   3.1760   33.283   3.4703   31.973   5.7134   34.048   4.3685   55.865   5.1136   57.967   3.7681 -2.101768 6.351949 
1 1 1   14   14   32 o   33.687   4.6496   12.317   3.0398   9.9511   4.4657   14.360   4.1494   30.091   7.4503   37.282   5.5648 -7.191561 9.299157 
1 1 1   14   14   33 o   72.511   2.4694   53.837   3.5354   50.393   5.3433   56.519   4.7150   70.328   3.7988   74.695   3.1562 -4.367096 4.938881 
1 1 1   14   14   34 o   52.949   3.0699   28.856   3.2289   27.879   4.8046   29.661   4.3603   52.040   4.6163   53.857   4.0481 -1.816097 6.139771 
1 1 1   14   14   35 o   22.127   5.4664   4.4063   3.3016   0.2705   4.7858   8.1619   4.5606   17.385   7.5137   26.870   7.9418 -9.485031 10.93290 
1 1 1   14   14   36 o   28.552   5.5945   9.8768   3.6370   3.8366   5.9257   13.527   4.6067   22.161   8.8582   34.942   6.8356 -12.78180 11.18897 
1 1 1   14   14   37 f   29.887   5.7864   10.075   3.8580   16.299   5.7182   4.8747   5.2269   37.469   7.8796   22.304   8.4758 15.16493 11.57273 
1 1 1   14   14   38 o   21.625   5.7385   3.2865   3.7457  -1.5521   5.1361   8.7836   5.4744   16.181   7.3427   27.070   8.8209 -10.88882 11.47707 
1 1 1   14   14   39 o   24.464   8.6811   6.9810   5.3423   6.9810   5.3423  ?   ?    24.464   8.6811  ?   ?       ?      ? 
1 1 1   14   14   40 o   27.029   7.4421   9.5565   5.7553   8.9918   9.2042   9.9190   7.3749   26.693   10.892   27.365   10.144 -0.6717472 14.88421 
1 1 1   14   14   41 o   22.059   9.4641   0.0000   0.0000  ?   ?    4.0693   7.4906  ?   ?    22.059   9.4641      ?      ? 
1 1 1   14   14   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   14   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15    0 o  112.837   2.6261  124.996   5.2843  121.576   6.1719  134.388   10.227  110.112   2.8066  115.561   4.4393 0.000000 0.000000 
1 1 1   14   15    1 o  113.808   1.7123  129.938   3.8892  123.700   5.5917  135.783   5.4131  111.152   2.5154  116.465   2.3239 -5.312798 3.424546 
1 1 1   14   15    2 o  114.059   1.6883  129.099   3.7704  135.692   6.0440  124.899   4.8241  116.410   2.5960  111.707   2.1593 4.702736 3.376621 
1 1 1   14   15    3 o  220.264   1.7916  487.315   6.9392  482.539   13.526  489.021   8.0841  219.462   3.0817  221.065   1.8284 -1.603134 3.583274 
1 1 1   14   15    4 o  246.520   1.8925  600.781   8.0517  624.072   16.338  593.310   9.2536  249.548   3.2734  243.492   1.9002 6.056213 3.784983 
1 1 1   14   15    5 o  263.905   1.9944  697.160   9.6322  698.583   17.641  696.555   11.497  264.012   3.3409  263.797   2.1792 0.2139587 3.988834 
1 1 1   14   15    6 o   21.207   6.0866   2.2464   3.2600   1.6523   7.8171   2.3715   3.5868   24.012   9.9501   18.402   7.0129 5.610622 12.17311 
1 1 1   14   15    7 o  151.713   1.8264  226.468   4.8889  239.005   9.6283  222.113   5.6749  154.447   3.1170  148.980   1.9046 5.466644 3.652847 
1 1 1   14   15    8 o  161.267   2.0409  260.696   6.5691  257.337   9.5675  263.692   9.0356  160.274   2.9847  162.260   2.7843 -1.985611 4.081788 
1 1 1   14   15    9 o   87.758   2.2107   76.438   3.6040   79.126   6.4766   75.232   4.3376   88.834   3.6453   86.682   2.5020 2.152527 4.421387 
1 1 1   14   15   10 o  104.538   2.2945   0.0000   0.0000  ?   ?   109.399   4.7972  ?   ?   104.538   2.2945      ?      ? 
1 1 1   14   15   11 o  186.238   2.2402  346.239   6.6588  349.838   14.970  345.351   7.4348  186.719   4.0086  185.757   2.0012 0.9619446 4.480354 
1 1 1   14   15   12 o  119.197   2.2812  143.780   4.2372  140.237   9.7417  144.606   4.7057  118.193   4.1211  120.200   1.9574 -2.006485 4.562337 
1 1 1   14   15   13 o  106.740   2.0910  117.802   3.7069  107.661   7.6916  120.870   4.2306  103.588   3.7126  109.892   1.9249 -6.303955 4.181961 
1 1 1   14   15   14 o  261.758   1.9576  687.160   8.9168  685.155   17.690  687.842   10.324  261.378   3.3840  262.139   1.9692 -0.7617493 3.915244 
1 1 1   14   15   15 o   21.871   5.2724   4.7054   2.7010   0.6392   5.7334   5.8653   3.0621   20.056   8.4278   23.686   6.3377 -3.629419 10.54486 
1 1 1   14   15   16 o  225.282   2.3799  508.283   7.7302  510.202   19.733  507.935   8.4017  225.296   4.3794  225.269   1.8648 0.2726746E-01 4.759861 
1 1 1   14   15   17 o   91.756   2.6708   84.648   3.7772   84.367   8.8522   84.711   4.1765   91.542   4.8350   91.970   2.2706 -0.4275742 5.341619 
1 1 1   14   15   18 o   83.180   2.3177   69.358   3.4544   69.566   6.5544   69.278   4.0648   83.204   3.9387   83.155   2.4441 0.4902649E-01 4.635416 
1 1 1   14   15   19 o   97.446   2.0987   96.065   3.6363   93.429   6.9315   97.066   4.2712   96.449   3.5933   98.444   2.1694 -1.995125 4.197406 
1 1 1   14   15   20 o   23.909   5.5338   5.7424   2.9445   4.0017   5.5128   6.4372   3.4830   23.035   8.7188   24.783   6.8172 -1.747990 11.06763 
1 1 1   14   15   21 o   42.194   4.3814   20.331   2.8558   14.941   5.8629   22.007   3.2700   37.567   8.0370   46.821   3.4920 -9.253632 8.762822 
1 1 1   14   15   22 o  120.464   1.6952  145.296   4.0798  147.977   5.9322  142.890   5.6199  121.513   2.4410  119.415   2.3531 2.097458 3.390466 
1 1 1   14   15   23 o   52.032   3.0663   27.547   3.1608   24.167   4.5838   30.611   4.3645   48.925   4.6845   55.138   3.9578 -6.213020 6.132546 
1 1 1   14   15   24 o   34.954   4.3022   12.746   2.8992   11.654   4.3459   13.622   3.8917   33.227   6.7746   36.682   5.3047 -3.455379 8.604315 
1 1 1   14   15   25 o  107.511   1.8209  116.151   3.8990  113.686   5.7489  118.252   5.3059  106.436   2.7006  108.587   2.4431 -2.151077 3.641749 
1 1 1   14   15   26 o   63.434   2.7273   39.474   3.4007   46.389   5.4607   35.094   4.3464   67.831   4.0252   59.037   3.6810 8.793892 5.454552 
1 1 1   14   15   27 o   59.130   3.9584   33.059   4.4696   27.673   5.4226   44.475   7.8938   52.218   5.1922   66.042   5.9764 -13.82371 7.916826 
1 1 1   14   15   28 o   79.149   2.2533   62.113   3.5402   72.558   5.3954   54.216   4.6914   84.907   3.1772   73.392   3.1962 11.51540 4.506666 
1 1 1   14   15   29 o   19.279   5.2780   0.2128   3.2319   6.4202   5.0962  -3.9633   4.1800   25.230   8.5107   13.329   6.2449 11.90025 10.55604 
1 1 1   14   15   30 o   29.589   5.2562   10.018   3.1665   6.4871   5.0746   12.270   4.0523   25.216   8.4926   33.962   6.1956 -8.746275 10.51238 
1 1 1   14   15   31 o   24.571   5.5482   6.2232   3.0901   7.8072   4.6178   4.9386   4.1584   26.822   8.0054   22.321   7.6841 4.501692 11.09649 
1 1 1   14   15   32 o   35.059   4.6612   12.834   3.1766   16.428   4.8457   10.126   4.2067   39.702   6.1026   30.416   7.0474 9.285641 9.322457 
1 1 1   14   15   33 o   29.839   4.9765   9.9340   2.9164   9.0881   4.3592   10.619   3.9238   28.516   7.5309   31.163   6.5077 -2.647470 9.953093 
1 1 1   14   15   34 o   18.829   5.0627   1.6881   2.8889   5.9358   4.3431  -1.6828   3.8690   23.558   7.8567   14.100   6.3870 9.458105 10.12530 
1 1 1   14   15   35 o   67.639   2.8023   47.092   3.7708   44.090   5.5047   49.746   5.1758   65.498   4.2022   69.781   3.7086 -4.283577 5.604679 
1 1 1   14   15   36 o   33.291   5.1844   12.577   3.3527   12.659   4.9358   12.507   4.5684   33.272   7.5836   33.310   7.0711 -0.3886795E-01 10.36878 
1 1 1   14   15   37 o   26.629   6.1528   8.6978   4.5423  -2.8855   8.7098   13.025   5.3235   20.105   9.2732   33.154   8.0890 -13.04816 12.30550 
1 1 1   14   15   38 o   46.619   4.6490   23.752   4.0497   23.366   4.9241   24.561   7.1188   46.822   5.2584   46.417   7.6684 0.4049034 9.298081 
1 1 1   14   15   39 o   27.866   7.3935   9.8516   5.4842   11.198   8.7233   8.9716   7.0523   28.949   10.965   26.783   9.9213 2.166357 14.78704 
1 1 1   14   15   40 o   59.966   8.4473   44.250   10.131   44.250   10.131  ?   ?    59.966   8.4473  ?   ?       ?      ? 
1 1 1   14   15   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   16    0 o  283.523   2.8543  801.064   14.116  796.293   16.341  815.092   28.019  282.023   2.8977  285.024   4.9184 0.000000 0.000000 
1 1 1   14   16    1 o  172.875   1.5668  297.582   5.2825  306.152   8.5245  292.239   6.7306  174.867   2.4374  170.883   1.9693 3.984253 3.133588 
1 1 1   14   16    2 o  229.018   1.8937  522.013   7.9319  533.249   14.612  517.319   9.4445  230.689   3.1671  227.348   2.0771 3.340912 3.787433 
1 1 1   14   16    3 o   15.484   4.4573   0.6514   2.2945  -3.4620   4.1764   2.4298   2.7461   13.835   6.3965   17.133   6.2094 -3.297448 8.914699 
1 1 1   14   16    4 o  167.206   1.8527  281.030   5.8979  276.468   9.9714  283.484   7.3146  166.122   3.0012  168.290   2.1732 -2.167374 3.705419 
1 1 1   14   16    5 o   93.014   2.2534   86.486   3.9119   87.266   6.9253   86.121   4.7407   93.287   3.7118   92.740   2.5559 0.5463943 4.506715 
1 1 1   14   16    6 o  163.281   2.7833   0.0000   0.0000  ?   ?   267.022   9.0892  ?   ?   163.281   2.7833      ?      ? 
1 1 1   14   16    7 o   52.663   3.7741   25.618   3.0371   31.543   7.5601   24.478   3.3165   55.906   6.7614   49.419   3.3555 6.486980 7.548182 
1 1 1   14   16    8 o  202.518   2.2511  407.892   7.3541  416.240   16.339  405.771   8.2355  203.685   4.0109  201.352   2.0450 2.333466 4.502127 
1 1 1   14   16    9 o  108.852   2.4643  117.461   4.5293  121.281   9.4723  116.328   5.1571  109.913   4.3090  107.791   2.3922 2.122047 4.928520 
1 1 1   14   16   10 o  193.878   2.1554  370.676   6.2328  385.714   15.399  367.729   6.8160  196.061   3.9271  191.696   1.7778 4.365723 4.310775 
1 1 1   14   16   11 o   91.458   2.1254   80.032   3.2807   90.969   7.0215   76.977   3.7107   95.226   3.6867   87.691   2.1158 7.535744 4.250716 
1 1 1   14   16   12 o  155.212   1.7561  242.750   4.7381  238.282   9.3784  244.281   5.4903  154.189   3.0412  156.236   1.7570 -2.046936 3.512285 
1 1 1   14   16   13 o   96.654   2.0400   91.433   3.3754   97.864   6.9802   89.470   3.8562   98.770   3.5336   94.539   2.0395 4.231056 4.079931 
1 1 1   14   16   14 o  187.945   1.8102  348.115   5.7873  364.749   12.020  343.095   6.6030  190.738   3.1509  185.152   1.7831 5.586243 3.620487 
1 1 1   14   16   15 o   66.986   2.9304   46.994   3.0495   42.050   6.8773   48.204   3.4023   64.599   5.3231   69.373   2.4522 -4.773994 5.860770 
1 1 1   14   16   16 o  133.043   1.8960  170.676   4.1092  189.047   9.1879  166.082   4.5942  137.272   3.3466  128.814   1.7833 8.458298 3.792093 
1 1 1   14   16   17 o  148.973   2.7587  231.924   5.0856  211.722   15.149  234.490   5.3989  144.889   5.2279  153.056   1.7637 -8.166855 5.517365 
1 1 1   14   16   18 o   57.367   3.0087   32.502   3.0748   34.452   5.9661   31.797   3.5880   58.442   5.1043   56.293   3.1869 2.148331 6.017497 
1 1 1   14   16   19 o  128.609   1.7897  166.762   4.2045  163.330   7.6800  168.230   5.0243  127.599   3.0094  129.619   1.9381 -2.019501 3.579493 
1 1 1   14   16   20 o   20.320   5.3823   3.2611   2.7087   2.2378   5.4312   3.5999   3.1252   21.053   8.4534   19.588   6.6647 1.465460 10.76464 
1 1 1   14   16   21 o   98.565   2.0733   99.737   3.6580   92.228   6.8056  102.787   4.3379   95.826   3.5510  101.303   2.1410 -5.477463 4.146517 
1 1 1   14   16   22 o  119.458   1.9502  142.797   4.3461  144.218   7.7019  142.133   5.2642  119.822   3.2139  119.093   2.2101 0.7290649 3.900493 
1 1 1   14   16   23 o   42.878   4.4527   19.388   3.4829   17.641   5.9027   20.321   4.3139   40.900   7.4954   44.855   4.8087 -3.954613 8.905341 
1 1 1   14   16   24 o  138.640   1.8658  191.109   4.9614  198.910   8.3657  186.876   6.1620  140.742   2.9720  136.538   2.2565 4.203384 3.731566 
1 1 1   14   16   25 f   69.442   2.4785   48.579   3.4357   47.394   4.9795   49.655   4.7464   68.618   3.6284   70.267   3.3774 -1.648155 4.957046 
1 1 1   14   16   26 o  126.686   1.8192  159.867   4.5503  168.305   7.0970  153.977   5.9295  129.474   2.7407  123.899   2.3929 5.574966 3.638304 
1 1 1   14   16   27 o   66.365   2.4917   44.514   3.2628   43.456   5.0105   45.293   4.2993   65.636   3.8169   67.094   3.2039 -1.458237 4.983376 
1 1 1   14   16   28 o  141.718   1.6886  201.485   4.7633  203.547   7.1064  199.803   6.4187  142.348   2.4961  141.087   2.2747 1.261505 3.377122 
1 1 1   14   16   29 o   46.285   5.0869   23.706   4.2975   26.547   5.4616   19.087   6.9637   50.888   5.3663   41.682   8.6435 9.206722 10.17385 
1 1 1   14   16   30 o   79.171   2.2849   63.874   3.5602   59.691   5.4416   67.006   4.7076   76.805   3.5425   81.536   2.8868 -4.731216 4.569787 
1 1 1   14   16   31 o   50.726   3.0850   26.520   3.0936   23.923   4.5861   28.689   4.1906   48.331   4.7445   53.120   3.9445 -4.789455 6.169978 
1 1 1   14   16   32 f   37.297   4.2330   15.386   2.9344   10.249   4.2627   20.014   4.0455   30.460   7.1181   44.134   4.5832 -13.67368 8.466008 
1 1 1   14   16   33 f   26.018   5.2354   7.5208   2.9244   5.5467   4.2376   9.3158   4.0407   23.033   7.7607   29.004   7.0293 -5.971371 10.47087 
1 1 1   14   16   34 o   64.689   2.7266   42.841   3.5259   40.968   4.9311   44.802   5.0435   63.225   3.8996   66.153   3.8120 -2.928185 5.453278 
1 1 1   14   16   35 o   38.113   4.6272   15.805   3.3823   20.220   4.9087   11.814   4.6670   43.842   5.5982   32.385   7.3692 11.45692 9.254480 
1 1 1   14   16   36 o   64.381   2.9120   43.127   3.7277   39.467   5.3992   46.461   5.1530   61.613   4.3815   67.149   3.8370 -5.535500 5.824086 
1 1 1   14   16   37 o   63.745   4.8703   42.916   6.0088   54.248   10.188   36.871   7.4408   69.463   7.3331   58.028   6.4114 11.43493 9.740698 
1 1 1   14   16   38 o   29.280   6.7387   10.744   5.4973  -0.2622   8.9157   17.495   6.9825   21.341   9.6798   37.220   9.3777 -15.87864 13.47739 
1 1 1   14   16   39 o   23.177   10.117   3.9240   8.8425   3.9240   8.8425  ?   ?    23.177   10.117  ?   ?       ?      ? 
1 1 1   14   16   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   16   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   16   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   17    0 o  123.690   3.1214  153.435   7.7109  153.435   7.7109  153.435   7.7109  123.690   3.1214  123.690   3.1214 0.000000 0.000000 
1 1 1   14   17    1 o   52.952   3.0843   27.965   3.1923   28.989   5.1272   27.316   4.0796   53.719   4.7722   52.185   3.9088 1.534126 6.168684 
1 1 1   14   17    2 o  146.438   1.7730  216.002   5.0396  209.236   8.1116  220.255   6.4315  144.535   2.8061  148.340   2.1678 -3.804565 3.545924 
1 1 1   14   17    3 o  119.011   1.8195  143.176   4.2794  131.298   6.4048  152.755   5.7516  114.495   2.7970  123.527   2.3281 -9.031380 3.639089 
1 1 1   14   17    4 o  126.530   2.2763  157.862   5.2219  166.519   9.8385  154.467   6.1614  128.853   3.8177  124.207   2.4803 4.645508 4.552661 
1 1 1   14   17    5 o  150.778   2.0854  221.863   4.6990  236.684   11.652  218.984   5.1351  153.621   3.7925  147.936   1.7356 5.684875 4.170811 
1 1 1   14   17    6 o   48.513   3.5850   28.371   2.6453   16.386   5.3592   32.232   3.0417   40.295   6.6499   56.731   2.6808 -16.43624 7.169960 
1 1 1   14   17    7 o   48.781   3.1978   24.166   2.9317   23.106   5.0489   24.705   3.6009   47.927   5.2673   49.634   3.6275 -1.707386 6.395554 
1 1 1   14   17    8 o   69.232   2.6039   47.843   3.2692   48.623   6.1011   47.529   3.8721   69.582   4.3841   68.881   2.8107 0.7010422 5.207743 
1 1 1   14   17    9 o  108.286   1.9090  115.813   3.7078  121.172   7.0978  113.802   4.3483  109.945   3.2279  106.627   2.0390 3.318474 3.817968 
1 1 1   14   17   10 o  181.662   1.7690  330.885   5.5367  329.772   11.149  331.250   6.3788  181.389   3.0733  181.935   1.7531 -0.5457611 3.538089 
1 1 1   14   17   11 o   26.900   5.2670   7.8424   2.6388   5.6592   5.8017   8.4119   2.9631   25.362   9.0419   28.439   5.4047 -3.076611 10.53409 
1 1 1   14   17   12 f  246.183   1.8944  609.096   8.1336  603.255   16.054  611.112   9.4339  245.275   3.2727  247.091   1.9090 -1.815750 3.788780 
1 1 1   14   17   13 o  101.484   1.9665  106.543   3.4108   96.737   6.7811  109.864   3.9463   98.201   3.4527  104.767   1.8834 -6.565796 3.932928 
1 1 1   14   17   14 o  163.391   1.7737  269.100   4.9767  264.154   10.031  270.715   5.7319  162.316   3.0899  164.466   1.7426 -2.149887 3.547370 
1 1 1   14   17   15 o   71.594   2.5360   50.640   3.0994   53.017   6.4004   49.912   3.5425   72.606   4.4076   70.583   2.5095 2.022911 5.071923 
1 1 1   14   17   16 f   44.742   3.7763   20.091   2.8318   20.396   5.9527   20.001   3.2194   44.852   6.6359   44.632   3.6066 0.2202911 7.552690 
1 1 1   14   17   17 f   92.046   3.2151   78.657   3.4833   93.896   11.721   77.180   3.6482   96.304   6.0852   87.789   2.0778 8.514992 6.430169 
1 1 1   14   17   18 o   52.478   3.7075   28.892   2.9180   26.156   6.8941   29.490   3.2208   50.736   6.7941   54.221   2.9700 -3.484833 7.414908 
1 1 1   14   17   19 o  138.381   2.0089  190.849   4.6339  194.077   9.8328  189.928   5.2540  139.030   3.5362  137.733   1.9073 1.296631 4.017789 
1 1 1   14   17   20 o   60.153   3.0830   40.528   3.1290   28.407   5.8517   45.381   3.7028   53.026   5.5178   67.280   2.7518 -14.25390 6.165920 
1 1 1   14   17   21 o   64.988   2.7063   42.423   3.1055   42.659   6.0324   42.338   3.6223   65.015   4.6392   64.960   2.7881 0.5541992E-01 5.412589 
1 1 1   14   17   22 o   31.697   5.1509   10.967   2.9481   9.0563   5.7661   11.644   3.4303   29.457   8.9768   33.936   5.0541 -4.478859 10.30178 
1 1 1   14   17   23 o  141.893   1.7884  201.146   4.6964  204.002   8.4548  199.872   5.6479  142.540   2.9658  141.246   1.9993 1.294250 3.576725 
1 1 1   14   17   24 o   67.247   2.3453   45.879   3.0827   43.406   4.8345   47.573   4.0018   65.664   3.6812   68.829   2.9070 -3.165848 4.690657 
1 1 1   14   17   25 o   56.311   2.9399   31.667   3.2599   33.815   5.1453   30.227   4.2135   57.854   4.4468   54.769   3.8467 3.085167 5.879709 
1 1 1   14   17   26 o   50.102   3.5545   22.729   3.3158   33.586   6.2534   18.482   3.9108   57.469   5.4407   42.735   4.5756 14.73318 7.109005 
1 1 1   14   17   27 f   33.304   4.8014   11.907   2.9849   10.820   5.0888   12.477   3.6855   31.611   8.0304   34.997   5.2654 -3.385603 9.602711 
1 1 1   14   17   28 o   94.230   1.9415   89.051   3.6276   91.574   5.5357   87.152   4.8026   95.362   2.9025   93.099   2.5793 2.262970 3.882920 
1 1 1   14   17   29 o   40.218   3.8303   16.974   3.0071   14.076   4.4951   19.322   4.0456   36.903   6.0904   43.533   4.6466 -6.630142 7.660583 
1 1 1   14   17   30 o   57.964   2.7513   33.931   3.1791   36.569   4.7366   31.768   4.2885   59.990   3.9478   55.938   3.8333 4.051544 5.502699 
1 1 1   14   17   31 o   25.271   5.8044   6.8936   3.3951   8.0655   4.3368   5.0386   5.4565   27.076   7.6633   23.465   8.7200 3.610699 11.60883 
1 1 1   14   17   32 o   48.835   3.2920   25.699   3.0406   17.143   4.4461   33.216   4.1676   40.564   5.4803   57.106   3.6489 -16.54208 6.583926 
1 1 1   14   17   33 o   48.606   3.1689   24.613   3.0444   21.194   4.4131   27.717   4.2052   45.216   4.8800   51.997   4.0437 -6.781006 6.337711 
1 1 1   14   17   34 f   47.941   3.5672   23.972   3.4017   23.109   5.0202   24.704   4.6256   47.032   5.3371   48.850   4.7344 -1.818905 7.134361 
1 1 1   14   17   35 o   38.057   4.3865   15.491   3.3339   16.176   4.8777   14.890   4.5673   38.812   6.2838   37.302   6.1220 1.509880 8.772979 
1 1 1   14   17   36 f   47.045   5.0955   24.158   4.7223   27.924   7.5092   21.694   6.0735   49.778   7.5428   44.313   6.8530 5.464706 10.19102 
1 1 1   14   17   37 o   26.186   6.5043   6.9558   5.2911  -5.3372   8.7261   14.104   6.6539   18.897   8.8887   33.474   9.4980 -14.57706 13.00851 
1 1 1   14   17   38 o   26.053   10.866   7.2933   9.4177   7.2933   9.4177  ?   ?    26.053   10.866  ?   ?       ?      ? 
1 1 1   14   17   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   17   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   17   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   17   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18    0 o  259.585   2.7616  666.444   12.353  657.957   14.189  693.008   25.103  256.360   2.7682  262.809   4.7794 0.000000 0.000000 
1 1 1   14   18    1 o  195.078   1.5704  381.308   6.0117  379.051   9.4489  382.844   7.7923  194.573   2.4281  195.583   1.9921 -1.010284 3.140708 
1 1 1   14   18    2 o  142.382   1.8876  201.504   5.2701  195.599   6.7679  210.599   8.3996  139.771   2.4211  144.993   2.8965 -5.221924 3.775125 
1 1 1   14   18    3 o  137.349   1.7816  188.782   4.5485  189.227   8.1020  188.578   5.4964  137.433   2.9476  137.265   2.0021 0.1678467 3.563258 
1 1 1   14   18    4 o   61.343   2.7514   39.182   2.9000   34.938   5.6904   40.671   3.3705   58.960   4.8256   63.726   2.6446 -4.765320 5.502734 
1 1 1   14   18    5 o  186.207   1.7277  343.353   5.5945  354.965   11.211  339.502   6.4558  188.221   2.9781  184.193   1.7524 4.027496 3.455487 
1 1 1   14   18    6 o  130.259   1.8898  173.442   4.4867  161.354   8.1151  178.764   5.3845  126.878   3.1980  133.641   2.0146 -6.763321 3.779624 
1 1 1   14   18    7 o   79.098   3.8305   62.359   3.9073   63.838   11.423   62.163   4.1581   79.417   7.1921   78.779   2.6391 0.6375275 7.661003 
1 1 1   14   18    8 o  126.324   1.7898  157.434   3.9189  164.628   7.9130  155.096   4.5109  128.159   3.0872  124.488   1.8118 3.670967 3.579572 
1 1 1   14   18    9 o  173.386   1.7878  304.145   5.5502  294.262   10.450  308.028   6.5505  171.342   3.0495  175.431   1.8670 -4.089157 3.575647 
1 1 1   14   18   10 o  160.494   1.7423  256.793   4.8118  260.324   9.7481  255.655   5.5328  161.157   3.0244  159.831   1.7308 1.326309 3.484656 
1 1 1   14   18   11 o  183.980   1.7372  342.780   5.5832  331.274   10.924  346.848   6.4956  181.796   3.0046  186.165   1.7446 -4.368744 3.474327 
1 1 1   14   18   12 o   67.682   2.5088   45.252   2.8672   47.296   6.0129   44.651   3.2619   68.596   4.3829   66.768   2.4427 1.828224 5.017585 
1 1 1   14   18   13 f   95.969   2.0333   92.316   3.2858   92.311   6.8449   92.318   3.7455   95.907   3.5685   96.031   1.9502 -0.1235580 4.066610 
1 1 1   14   18   14 o   24.344   5.3527   2.8780   2.5947   12.163   6.0258   0.7645   2.8749   33.856   8.8142   14.832   6.0757 19.02421 10.70532 
1 1 1   14   18   15 o   69.607   2.7538   50.433   3.0417   45.815   6.6990   51.633   3.4139   67.422   4.9680   71.791   2.3777 -4.369789 5.507661 
1 1 1   14   18   16 o  160.434   1.8274  258.234   4.8975  257.500   10.311  258.448   5.5654  160.187   3.2184  160.682   1.7318 -0.4945374 3.654737 
1 1 1   14   18   17 o  145.403   2.7061  216.631   5.0850  207.094   14.585  217.951   5.4254  143.262   5.0903  147.545   1.8386 -4.282471 5.412194 
1 1 1   14   18   18 o  126.674   2.0024  160.920   4.0794  160.812   9.0523  160.947   4.5698  126.550   3.5766  126.799   1.8020 -0.2483215 4.004871 
1 1 1   14   18   19 o   65.834   2.9527   44.077   3.1353   42.776   6.8737   44.419   3.5231   65.099   5.2794   66.569   2.6462 -1.470161 5.905478 
1 1 1   14   18   20 o   67.885   2.6409   43.099   3.0365   52.619   6.5614   40.505   3.4253   72.224   4.5423   63.546   2.6952 8.678837 5.281753 
1 1 1   14   18   21 o   87.482   2.5566   78.345   3.6735   74.536   7.8170   79.424   4.1617   85.950   4.5474   89.015   2.3377 -3.065178 5.113112 
1 1 1   14   18   22 o   74.418   2.6397   59.704   3.4608   46.933   6.2887   65.252   4.1450   68.179   4.6119   80.658   2.5695 -12.47872 5.279376 
1 1 1   14   18   23 o   38.438   4.7341   15.489   3.1213   15.112   6.0314   15.627   3.6477   37.553   8.2544   39.324   4.6380 -1.770599 9.468207 
1 1 1   14   18   24 f  116.791   1.9761  138.252   4.0996  134.089   7.8193  139.830   4.8143  115.458   3.3862  118.124   2.0378 -2.666046 3.952110 
1 1 1   14   18   25 o   62.055   2.4494   38.196   2.8811   40.539   5.0044   37.034   3.5236   63.396   3.9469   60.714   2.9018 2.682236 4.898868 
1 1 1   14   18   26 o   55.918   3.1554   29.417   3.2961   38.098   6.1059   25.846   3.9157   61.239   4.9853   50.597   3.8695 10.64128 6.310802 
1 1 1   14   18   27 o   49.987   3.1121   25.184   3.0713   26.477   4.7884   24.280   4.0034   51.018   4.6929   48.956   4.0888 2.062466 6.224217 
1 1 1   14   18   28 o   86.456   2.5290   74.997   4.1326   77.441   7.1716   73.782   5.0565   87.348   4.1052   85.565   2.9548 1.782997 5.058028 
1 1 1   14   18   29 o   22.907   5.7240   4.8369   3.0796   5.8270   5.5880   4.4050   3.6906   24.666   8.8658   21.147   7.2426 3.518219 11.44800 
1 1 1   14   18   30 o   74.136   2.2282   55.882   3.2811   51.973   4.8214   59.255   4.4780   71.651   3.3645   76.621   2.9222 -4.969673 4.456325 
1 1 1   14   18   31 o   39.288   4.0534   17.065   2.9335   11.665   4.3184   21.693   3.9973   32.589   6.8432   45.987   4.3462 -13.39766 8.106709 
1 1 1   14   18   32 o   27.645   5.0334   8.6265   2.8269   6.9363   4.2603   9.9560   3.7785   25.125   7.7282   30.165   6.4510 -5.040012 10.06678 
1 1 1   14   18   33 o   37.737   4.5972   15.221   3.3238   14.466   4.2644   16.390   5.3056   37.050   5.7549   38.424   7.1707 -1.373795 9.194383 
1 1 1   14   18   34 o   21.614   5.4191   4.7261   2.9470   5.3334   4.1044   4.0798   4.2340   22.446   7.6378   20.782   7.6896 1.663750 10.83815 
1 1 1   14   18   35 o   65.119   3.6492   44.360   4.4733   45.946   7.7969   43.582   5.4615   65.408   5.9602   64.830   4.2122 0.5782242 7.298373 
1 1 1   14   18   36 o   54.035   6.0577   36.374   5.3124   29.530   10.226   38.904   6.2171   47.515   10.974   60.555   5.1334 -13.04040 12.11546 
1 1 1   14   18   37 o   26.582   10.681   7.9314   8.6798   7.9314   8.6798  ?   ?    26.582   10.681  ?   ?       ?      ? 
1 1 1   14   18   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    0 o   53.282   5.5443   30.015   4.9799   30.742   9.2009   29.713   5.9223   53.022   9.5459   53.542   5.6420 0.000000 0.000000 
1 1 1   14   19    1 o  325.268   1.9531  1064.63   12.456  1035.00   19.513  1085.01   16.182  321.372   3.0359  329.165   2.4580 -7.792847 3.906148 
1 1 1   14   19    2 o  111.376   1.6731  125.134   3.6817  117.561   5.5630  131.036   4.9110  108.342   2.5673  114.410   2.1462 -6.067154 3.346274 
1 1 1   14   19    3 o  168.125   1.7815  283.164   5.5437  282.869   9.9436  283.298   6.6779  168.014   2.9592  168.236   1.9847 -0.2224884 3.563080 
1 1 1   14   19    4 o  153.596   1.5447  234.454   4.5982  243.104   7.5584  229.372   5.7936  155.808   2.4255  151.384   1.9135 4.424377 3.089485 
1 1 1   14   19    5 o   88.035   2.0443   79.189   3.1579   74.454   6.0923   80.929   3.6927   86.156   3.5356   89.914   2.0535 -3.758575 4.088675 
1 1 1   14   19    6 o  210.674   1.8447  444.573   7.1421  444.621   12.978  444.552   8.5538  210.612   3.0811  210.736   2.0295 -0.1239014 3.689456 
1 1 1   14   19    7 f   97.387   3.0841   97.765   3.6053   92.229   11.210   98.404   3.8076   95.622   5.8616   99.152   1.9201 -3.530380 6.168111 
1 1 1   14   19    8 o  129.805   1.8300  173.333   4.0492  160.061   8.1191  177.727   4.6717  126.348   3.2130  133.262   1.7528 -6.913719 3.660012 
1 1 1   14   19    9 o  109.415   1.9158  118.444   3.6515  123.011   7.3051  116.922   4.2160  110.754   3.2979  108.077   1.9504 2.676430 3.831501 
1 1 1   14   19   10 o   46.781   3.5507   22.325   2.6524   21.540   5.8829   22.525   2.9716   46.162   6.3720   47.399   3.1347 -1.236195 7.101320 
1 1 1   14   19   11 o   30.119   4.9912   9.8262   2.4626   8.1071   5.7467   10.213   2.7256   28.360   9.0206   31.877   4.2751 -3.517620 9.982343 
1 1 1   14   19   12 o  146.844   1.7428  217.478   4.4370  213.070   8.8122  218.976   5.1355  145.775   3.0225  147.913   1.7360 -2.138199 3.485575 
1 1 1   14   19   13 o   67.112   2.7204   45.755   2.9157   44.399   6.4790   46.100   3.2650   66.388   4.8796   67.836   2.4065 -1.447723 5.440769 
1 1 1   14   19   14 o  131.879   1.8914  177.528   4.1167  168.655   8.7057  180.084   4.6721  129.629   3.3579  134.129   1.7417 -4.499939 3.782717 
1 1 1   14   19   15 o   85.082   2.2904   72.070   3.1406   73.637   6.9861   71.673   3.5158   85.567   4.0823   84.597   2.0780 0.9701920 4.580709 
1 1 1   14   19   16 o   38.860   4.7099   15.768   2.6753   15.384   6.4393   15.848   2.9412   38.005   8.6615   39.715   3.7029 -1.709953 9.419785 
1 1 1   14   19   17 o   42.693   5.6032   17.508   2.7992   20.862   9.2673   17.171   2.9363   44.031   10.629   41.355   3.5501 2.675694 11.20632 
1 1 1   14   19   18 o   52.351   3.5620   27.709   2.7287   27.548   6.8127   27.740   2.9780   52.106   6.5373   52.596   2.8310 -0.4903717 7.124023 
1 1 1   14   19   19 o   62.227   3.0104   37.775   3.0429   41.190   6.7974   36.919   3.4029   63.795   5.3275   60.659   2.8049 3.135761 6.020822 
1 1 1   14   19   20 o   90.583   2.3297   82.226   3.4295   82.807   7.5147   82.073   3.8543   90.661   4.1444   90.505   2.1293 0.1560745 4.659386 
1 1 1   14   19   21 o   71.652   2.6229   50.692   3.3199   53.732   6.5276   49.632   3.8559   72.973   4.4726   70.331   2.7413 2.642479 5.245822 
1 1 1   14   19   22 o   84.327   2.2875   73.966   3.3618   66.326   6.4649   76.798   3.9357   81.127   3.9845   87.526   2.2483 -6.399597 4.575022 
1 1 1   14   19   23 o   94.044   2.1649   88.154   3.5423   90.313   7.0731   87.431   4.0925   94.698   3.7346   93.391   2.1910 1.307465 4.329853 
1 1 1   14   19   24 o   59.193   3.3987   37.885   3.0939   31.708   6.9234   39.426   3.4585   55.726   6.2121   62.660   2.7597 -6.934601 6.797475 
1 1 1   14   19   25 o   20.951   5.2170   4.2643   2.9481 -14.6859   9.0372   6.5211   3.1188   17.141   8.3289   24.761   6.2846 -7.620598 10.43390 
1 1 1   14   19   26 o  116.295   1.7826  134.531   3.8521  139.546   6.9205  132.279   4.6367  117.752   2.9386  114.839   2.0188 2.913193 3.565255 
1 1 1   14   19   27 o   57.762   2.6670   33.451   3.0327   35.602   4.7879   32.010   3.9192   59.245   4.0407   56.279   3.4819 2.966179 5.333955 
1 1 1   14   19   28 o  115.927   1.7981  135.146   4.1667  141.471   5.9577  129.090   5.8297  118.589   2.5119  113.265   2.5735 5.324951 3.596189 
1 1 1   14   19   29 o   19.280   5.1612   2.9661   2.7755   1.7179   4.1821   3.9485   3.7103   18.136   7.3616   20.423   7.2359 -2.287157 10.32237 
1 1 1   14   19   30 o   46.881   3.7206   22.970   3.2228   22.108   5.7158   23.372   3.9023   45.915   6.2243   47.847   4.0778 -1.932117 7.441144 
1 1 1   14   19   31 o   33.343   4.9240   12.112   3.0191   11.916   5.3970   12.201   3.6423   32.415   8.2912   34.271   5.3141 -1.855907 9.848011 
1 1 1   14   19   32 o   34.761   4.4225   13.222   2.9538   11.725   4.4560   14.396   3.9451   32.415   7.0693   37.107   5.3158 -4.692104 8.844900 
1 1 1   14   19   33 o   18.273   5.4030   0.8851   3.2128   3.3764   5.3379  -0.5300   4.0232   21.167   8.4248   15.378   6.7670 5.789698 10.80599 
1 1 1   14   19   34 o   24.189   7.0146   0.0675   5.4264  -5.4850   6.4923   12.938   9.8845   16.208   7.6364   32.171   11.769 -15.96265 14.02922 
1 1 1   14   19   35 o   32.824   7.6843   13.614   5.6205   12.560   6.8293   15.827   9.8945   31.600   9.7979   34.047   11.840 -2.447350 15.36852 
1 1 1   14   19   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20    0 o  175.067   2.1296  308.004   7.4286  323.328   10.286  291.301   10.739  179.653   2.8645  170.482   3.1521 0.000000 0.000000 
1 1 1   14   20    1 o  184.538   1.5693  340.125   5.6614  344.905   9.0445  337.045   7.2595  185.578   2.4368  183.498   1.9781 2.080292 3.138641 
1 1 1   14   20    2 f   27.715   6.5508   6.6472   3.1825   7.7258   9.0889   6.4965   3.3976   30.511   11.271   24.919   6.6794 5.591799 13.10151 
1 1 1   14   20    3 o   99.035   1.7878   97.408   3.4513  101.877   5.5975   94.667   4.3837  100.836   2.7756   97.234   2.2542 3.601517 3.575639 
1 1 1   14   20    4 o  213.319   1.6179  453.852   6.7310  463.719   10.845  447.669   8.5844  215.167   2.5202  211.471   2.0297 3.696259 3.235883 
1 1 1   14   20    5 o   72.093   2.6037   53.268   3.3328   49.717   6.2978   54.649   3.9279   70.329   4.4773   73.858   2.6591 -3.528519 5.207454 
1 1 1   14   20    6 o  145.586   1.8338  210.710   4.7437  215.838   9.1727  208.837   5.5424  146.728   3.1258  144.443   1.9186 2.285233 3.667588 
1 1 1   14   20    7 o   88.333   3.2080   80.910   3.4756   75.353   10.510   81.592   3.6828   86.387   6.0832   90.279   2.0397 -3.891960 6.416021 
1 1 1   14   20    8 o   54.912   2.9732   28.510   2.7113   33.563   5.9810   27.203   3.0418   57.726   5.1805   52.097   2.9193 5.629162 5.946408 
1 1 1   14   20    9 o  140.914   1.8153  197.227   4.4838  202.478   8.8612  195.420   5.1984  142.103   3.1179  139.726   1.8602 2.377396 3.630644 
1 1 1   14   20   10 o  129.279   1.8303  166.986   4.0833  168.386   8.2259  166.528   4.7037  129.574   3.1742  128.984   1.8234 0.5906219 3.660657 
1 1 1   14   20   11 o   70.898   2.7460   53.454   2.9571   45.989   6.7916   55.200   3.2847   67.555   5.0267   74.241   2.2122 -6.685738 5.491971 
1 1 1   14   20   12 o  101.356   2.0508  106.047   3.3720   97.815   7.2439  108.324   3.8099   98.689   3.6701  104.023   1.8313 -5.334282 4.101577 
1 1 1   14   20   13 o   62.462   2.8440   39.409   2.7904   38.931   6.3650   39.523   3.1046   62.121   5.1230   62.803   2.4717 -0.6812057 5.688099 
1 1 1   14   20   14 o   78.832   2.4103   64.297   3.0410   59.230   6.6482   65.638   3.4197   76.710   4.3333   80.954   2.1121 -4.243729 4.820639 
1 1 1   14   20   15 o  213.568   1.8600  467.982   6.8330  435.902   13.549  478.924   7.9130  208.412   3.2505  218.723   1.8089 -10.31055 3.719928 
1 1 1   14   20   16 o  108.918   2.0581  118.515   3.5081  119.651   8.0905  118.252   3.8931  109.147   3.7062  108.688   1.7910 0.4588165 4.116277 
1 1 1   14   20   17 o  198.422   2.6736  402.201   6.6968  387.378   19.771  404.122   7.1175  195.928   5.0454  200.915   1.7713 -4.986923 5.347292 
1 1 1   14   20   18 o  167.327   1.9044  286.862   5.2603  270.219   11.094  291.688   5.9746  163.978   3.3828  170.676   1.7503 -6.697525 3.808767 
1 1 1   14   20   19 f   81.025   2.7684   67.656   3.8010   63.106   7.6995   69.123   4.3708   79.035   4.8709   83.016   2.6325 -3.981094 5.536797 
1 1 1   14   20   20 f   98.943   2.2109   97.287   3.6324  100.215   7.7712   96.468   4.1089   99.765   3.8948   98.121   2.0938 1.644295 4.421896 
1 1 1   14   20   21 o  131.087   1.9911  178.765   4.2643  161.637   9.0219  183.692   4.8389  126.746   3.5591  135.428   1.7865 -8.682144 3.982292 
1 1 1   14   20   22 o   37.825   4.4574   14.306   2.7236   15.852   5.8768   13.883   3.0736   38.553   7.8939   37.098   4.1425 1.454212 8.914829 
1 1 1   14   20   23 f  171.611   2.4730  293.934   5.9018  299.990   15.785  292.950   6.3632  172.225   4.5827  170.998   1.8606 1.227402 4.946033 
1 1 1   14   20   24 o   33.666   6.2223   11.619   2.9820   11.373   9.3998   11.647   3.1444   33.426   11.549   33.907   4.6369 -0.4807320 12.44465 
1 1 1   14   20   25 o  112.302   1.9548  121.545   3.7350  136.958   7.8817  117.082   4.2415  116.550   3.3812  108.054   1.9627 8.495651 3.909590 
1 1 1   14   20   26 o   39.689   5.3498   16.230   2.9057   17.667   7.8830   16.004   3.1259   39.637   9.9506   39.742   3.9327 -0.1052284 10.69954 
1 1 1   14   20   27 f   17.428   4.8505   1.9103   2.4349   2.4692   3.8778   1.5465   3.1286   18.647   7.2458   16.209   6.4503 2.437920 9.700914 
1 1 1   14   20   28 o   62.721   2.4941   40.054   3.1051   34.545   4.3986   45.528   4.3841   58.342   3.7697   67.101   3.2668 -8.758171 4.988217 
1 1 1   14   20   29 o   20.492   5.0418   3.3294   2.7229   6.8564   4.0899   0.5218   3.6491   25.135   7.5405   15.849   6.6947 9.285913 10.08360 
1 1 1   14   20   30 o   56.054   2.6586   32.299   2.9433   30.115   4.4356   34.018   3.9343   54.248   4.0883   57.860   3.3998 -3.612198 5.317220 
1 1 1   14   20   31 o   29.262   4.7458   9.3254   2.7184   11.360   4.0776   7.6981   3.6471   32.179   6.5631   26.344   6.8567 5.835529 9.491506 
1 1 1   14   20   32 o   19.875   5.5634   2.4333   3.1104   4.9312   5.5060   1.2625   3.7694   23.017   8.7131   16.733   6.9200 6.284725 11.12678 
1 1 1   14   20   33 o   23.847   5.3993   3.8772   3.4274   12.356   5.4776  -1.5781   4.3937   32.576   8.3649   15.118   6.8293 17.45822 10.79870 
1 1 1   14   20   34 o   35.777   7.5173   16.298   5.4715   16.124   6.4406   16.750   10.372   36.541   8.8861   35.013   12.128 1.528130 15.03466 
1 1 1   14   20   35 o   31.231   8.1205   12.216   7.1875   4.8666   10.439   18.840   9.9106   25.666   11.095   36.796   11.860 -11.13072 16.24095 
1 1 1   14   20   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21    0 o  139.565   2.1593  196.512   5.9735  207.329   8.1028  183.634   8.8411  143.832   2.8192  135.299   3.2715 0.000000 0.000000 
1 1 1   14   21    1 o  140.914   1.5574  196.680   4.2866  208.539   6.9319  189.337   5.4545  144.300   2.4019  137.529   1.9830 6.770813 3.114733 
1 1 1   14   21    2 o   57.623   2.8923   33.648   3.1163   32.497   5.4350   34.212   3.8036   56.836   4.7813   58.410   3.2559 -1.574196 5.784626 
1 1 1   14   21    3 o  129.651   1.5923  169.076   4.0452  164.439   6.3502  172.243   5.2478  128.130   2.4780  131.172   2.0003 -3.042099 3.184650 
1 1 1   14   21    4 o   97.771   2.1321   92.425   3.7183  103.355   7.2910   88.583   4.3227  101.489   3.5920   94.052   2.2980 7.436584 4.264215 
1 1 1   14   21    5 o   86.622   2.3234   74.396   3.6718   77.344   6.8200   73.192   4.3573   87.766   3.8853   85.477   2.5488 2.288559 4.646735 
1 1 1   14   21    6 o  106.710   1.9609  118.387   3.5315  106.129   7.1258  122.379   4.0659  102.848   3.4642  110.573   1.8386 -7.725128 3.921876 
1 1 1   14   21    7 o  118.683   3.0098  139.413   4.0395  144.251   13.738  138.955   4.2264  119.541   5.7461  117.825   1.7935 1.715775 6.019513 
1 1 1   14   21    8 o  117.642   1.9475  142.091   3.9603  131.952   7.7895  145.625   4.5990  114.674   3.3964  120.610   1.9066 -5.935806 3.894921 
1 1 1   14   21    9 o   24.508   5.5103   5.7939   2.6861   5.8882   5.7711   5.7678   3.0348   25.542   9.0269   23.474   6.3223 2.068218 11.02067 
1 1 1   14   21   10 o   75.783   2.4553   57.616   2.9682   57.711   6.6602   57.593   3.3157   75.733   4.3972   75.832   2.1862 -0.9863281E-01 4.910663 
1 1 1   14   21   11 o   72.448   2.5974   54.297   2.9915   50.131   6.6018   55.373   3.3558   70.546   4.6791   74.350   2.2567 -3.804161 5.194876 
1 1 1   14   21   12 o  169.659   1.7703  289.182   5.0828  287.125   10.495  289.813   5.8096  169.165   3.1019  170.153   1.7072 -0.9875641 3.540653 
1 1 1   14   21   13 o   69.466   2.6550   48.293   2.8457   48.799   6.6819   48.181   3.1452   69.580   4.8016   69.351   2.2676 0.2289124 5.310099 
1 1 1   14   21   14 o  127.508   1.8518  163.403   3.8981  162.126   8.3329  163.761   4.4105  127.108   3.2779  127.908   1.7241 -0.7997818 3.703640 
1 1 1   14   21   15 o   50.174   3.5631   26.715   2.6711   23.384   6.2859   27.449   2.9507   48.023   6.5446   52.324   2.8197 -4.300667 7.126150 
1 1 1   14   21   16 o  107.454   2.1408  117.758   3.5868  112.859   8.2006  118.916   3.9885  105.929   3.8708  108.978   1.8300 -3.049500 4.281581 
1 1 1   14   21   17 o  231.829   2.1336   0.0000   0.0000  ?   ?   538.518   9.8926  ?   ?   231.829   2.1336      ?      ? 
1 1 1   14   21   18 o   50.756   4.1646   26.655   3.7257   25.050   7.1191   27.260   4.3722   49.500   7.1910   52.013   4.2030 -2.513210 8.329205 
1 1 1   14   21   19 o  117.784   2.2989  140.775   5.0621  135.482   8.8228  143.372   6.1805  116.012   3.8025  119.555   2.5848 -3.542419 4.597874 
1 1 1   14   21   20 o   48.725   4.0250   23.758   3.3720   24.832   6.8728   23.417   3.8698   49.248   6.9777   48.202   4.0142 1.046272 8.050010 
1 1 1   14   21   21 o  147.165   2.6674   0.0000   0.0000  ?   ?   217.357   7.8510  ?   ?   147.165   2.6674      ?      ? 
1 1 1   14   21   22 f   95.993   3.3854   99.198   4.9728   84.091   11.240  102.874   5.5449   90.764   6.1921  101.221   2.7390 -10.45763 6.770880 
1 1 1   14   21   23 o  107.978   2.4261  121.864   4.6812  107.253   8.6053  128.005   5.5788  103.023   4.1764  112.932   2.4700 -9.909004 4.852113 
1 1 1   14   21   24 o   85.900   2.4199   79.011   3.3566   66.549   7.0660   82.643   3.8144   81.033   4.3599   90.766   2.1012 -9.732941 4.839840 
1 1 1   14   21   25 o   40.243   4.9672   22.323   2.8256   9.9274   6.3076   25.435   3.1604   30.262   9.4229   50.223   3.1463 -19.96122 9.934345 
1 1 1   14   21   26 o   88.208   2.3139   81.580   3.4075   73.022   6.9666   84.271   3.9067   84.806   4.1074   91.610   2.1322 -6.804031 4.627854 
1 1 1   14   21   27 o  123.306   1.8964  153.052   4.1193  153.401   8.0224  152.927   4.8004  123.187   3.2562  123.424   1.9447 -0.2373428 3.792703 
1 1 1   14   21   28 o   87.897   2.1674   79.087   3.3224   75.962   6.4955   80.194   3.8665   86.476   3.7557   89.318   2.1645 -2.841293 4.334721 
1 1 1   14   21   29 o   69.134   2.0276   48.248   2.7296   48.745   4.4013   47.937   3.4797   69.335   3.1739   68.932   2.5240 0.4025192 4.055150 
1 1 1   14   21   30 o   24.040   5.3198   6.5681   2.9864   2.6644   5.3491   8.3359   3.5997   20.565   8.3345   27.515   6.6134 -6.949825 10.63958 
1 1 1   14   21   31 o   52.826   3.4581   30.230   3.3234   25.687   5.8294   32.417   4.0451   49.302   5.9120   56.349   3.5893 -7.047390 6.916255 
1 1 1   14   21   32 o   17.528   5.1102  -3.3961   3.0118   6.6239   5.6880  -7.2999   3.5503   25.038   8.9503   10.018   4.9346 15.01971 10.22042 
1 1 1   14   21   33 o   25.599   7.0772   3.6614   5.3421  -1.4270   6.5472   13.797   9.2405   18.468   8.3400   32.730   11.437 -14.26218 14.15447 
1 1 1   14   21   34 o   28.499   7.9086   9.4973   6.6297   11.390   9.3679   7.5980   9.3837   30.024   11.365   26.973   11.001 3.051590 15.81725 
1 1 1   14   21   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22    0 o   86.644   2.6139   75.695   4.4439   76.031   5.8127   75.223   6.8938   86.933   3.3541   86.355   4.0101 0.000000 0.000000 
1 1 1   14   22    1 o   50.678   2.7063   25.770   2.7406   24.271   3.8227   27.356   3.9311   49.160   3.8881   52.197   3.7656 -3.037704 5.412658 
1 1 1   14   22    2 o  147.998   1.7396  219.816   4.8376  218.243   8.4207  220.590   5.9103  147.558   2.8534  148.438   1.9908 -0.8805695 3.479226 
1 1 1   14   22    3 o   88.351   1.8676   78.456   3.2695   76.371   4.9376   80.084   4.3631   87.289   2.8283   89.412   2.4399 -2.123375 3.735292 
1 1 1   14   22    4 o  211.980   1.7360  449.848   7.3508  456.124   10.696  444.231   10.119  213.372   2.5065  210.588   2.4026 2.784088 3.471980 
1 1 1   14   22    5 o  145.058   1.4723  212.582   4.0712  204.340   6.8225  217.141   5.0736  142.824   2.3884  147.291   1.7223 -4.466553 2.944646 
1 1 1   14   22    6 o  136.282   2.7883  184.875   4.5005  188.807   14.494  184.456   4.7345  136.814   5.2970  135.751   1.7438 1.063141 5.576682 
1 1 1   14   22    7 o   95.446   3.2982   99.697   3.6354   82.235   11.383  101.681   3.8363   90.114   6.3158  100.779   1.9033 -10.66522 6.596354 
1 1 1   14   22    8 o   98.218   2.0644  100.621   3.3780   89.703   6.9307  104.022   3.8687   94.504   3.6669  101.931   1.8977 -7.427444 4.128861 
1 1 1   14   22    9 o   86.184   2.2889   74.437   3.3401   74.736   6.9086   74.346   3.8157   86.216   4.0066   86.152   2.2145 0.6342316E-01 4.577826 
1 1 1   14   22   10 o   33.589   4.9328   10.780   2.6957   13.402   6.0908   10.141   3.0061   35.456   8.6534   31.722   4.7382 3.733709 9.865671 
1 1 1   14   22   11 o  118.421   1.8906  135.952   3.6149  148.514   8.1537  132.879   4.0330  121.630   3.3518  115.212   1.7502 6.417816 3.781276 
1 1 1   14   22   12 o   65.379   2.8674   44.399   2.8238   40.816   6.6709   45.181   3.1169   63.602   5.2443   67.157   2.3206 -3.555740 5.734757 
1 1 1   14   22   13 o   37.512   4.6692   13.816   2.5635   15.682   6.3738   13.456   2.8000   38.427   8.5188   36.597   3.8254 1.830025 9.338340 
1 1 1   14   22   14 o   43.163   4.0218   17.643   2.6449   20.761   6.5339   17.032   2.8925   45.146   7.2364   41.180   3.5120 3.965782 8.043585 
1 1 1   14   22   15 o  105.412   2.2638  111.968   4.1911  110.818   8.1789  112.378   4.8805  104.934   3.8972  105.890   2.3045 -0.9554520 4.527559 
1 1 1   14   22   16 o  149.409   2.5502   0.0000   0.0000  ?   ?   223.864   7.6203  ?   ?   149.409   2.5502      ?      ? 
1 1 1   14   22   17 o  121.323   2.0750  151.178   3.9682  142.175   8.9008  153.412   4.4332  118.874   3.7438  123.773   1.7909 -4.898956 4.150075 
1 1 1   14   22   18 o  167.899   1.9636  281.175   5.7708  286.542   11.405  279.327   6.6906  168.824   3.3776  166.974   2.0035 1.850235 3.927150 
1 1 1   14   22   19 o   40.672   4.6761   15.906   2.7479   19.197   6.9736   15.301   2.9898   42.368   8.5295   38.976   3.8354 3.392166 9.352149 
1 1 1   14   22   20 o   86.809   3.3690   85.075   3.1683   66.071   10.451   86.998   3.3247   80.420   6.4977   93.197   1.7837 -12.77661 6.738043 
1 1 1   14   22   21 o   62.306   3.1504   38.608   3.2635   40.395   6.9870   38.109   3.6909   63.031   5.5425   61.582   2.9967 1.449070 6.300793 
1 1 1   14   22   22 o   57.980   3.5665   35.182   3.4113   32.249   7.1277   36.054   3.8852   56.107   6.3519   59.854   3.2456 -3.747528 7.133037 
1 1 1   14   22   23 o   21.983   5.7022   3.7227   2.5785   5.2831   6.5209   3.4335   2.8073   25.168   9.4953   18.799   6.3167 6.368393 11.40447 
1 1 1   14   22   24 o   78.828   2.6090   60.615   3.0378   66.242   7.6686   59.567   3.3084   80.626   4.7557   77.031   2.1475 3.595352 5.218049 
1 1 1   14   22   25 o   79.238   3.0028   63.285   3.2743   64.530   8.8394   63.087   3.5251   79.225   5.5786   79.250   2.2240 -0.2545166E-01 6.005622 
1 1 1   14   22   26 o   93.832   2.2915   88.118   4.0718   91.658   7.0510   86.346   4.9876   95.080   3.7079   92.584   2.6935 2.495819 4.583000 
1 1 1   14   22   27 o   47.014   4.9253   26.310   3.4630   19.056   7.3050   28.412   3.9330   41.124   9.1224   52.903   3.7171 -11.77917 9.850686 
1 1 1   14   22   28 o   29.528   4.9642   10.735   2.6917   6.1445   5.5850   12.124   3.0719   24.698   8.8649   34.357   4.4706 -9.658911 9.928349 
1 1 1   14   22   29 o   26.714   5.2107   8.4508   2.6775   5.3656   5.7933   9.2888   3.0193   23.928   8.9665   29.500   5.3111 -5.571552 10.42145 
1 1 1   14   22   30 o   32.086   4.9066   10.082   2.8076   15.325   5.4520   8.1900   3.2753   36.873   7.6492   27.298   6.1472 9.575644 9.813170 
1 1 1   14   22   31 o   25.973   6.1683   5.3846   4.2226  -0.1603   5.4754   13.522   6.6331   18.121   7.9345   33.826   9.4465 -15.70547 12.33663 
1 1 1   14   22   32 o   42.116   6.7136   20.051   4.9684   18.876   5.7100   23.714   10.081   41.589   6.8649   42.642   11.540 -1.053707 13.42711 
1 1 1   14   22   33 o   42.776   7.4917   24.889   7.2414   11.923   10.810   35.443   9.7532   30.698   12.061   54.854   8.8902 -24.15566 14.98342 
1 1 1   14   22   34 o   49.316   7.4186   31.262   7.0428   30.778   10.723   31.630   9.3398   48.010   11.335   50.622   9.5736 -2.612343 14.83719 
1 1 1   14   22   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23    0 o  118.125   2.3130  140.044   5.3739  139.809   7.0190  140.378   8.3539  118.045   2.9772  118.205   3.5406 0.000000 0.000000 
1 1 1   14   23    1 o  162.815   1.6485  265.340   5.3136  266.983   8.1250  264.112   7.0237  163.235   2.4887  162.394   2.1626 0.8409882 3.297044 
1 1 1   14   23    2 o   49.469   3.0422   25.323   2.9235   20.200   4.3735   29.461   3.9307   44.774   4.8840   54.164   3.6285 -9.390308 6.084380 
1 1 1   14   23    3 o   33.277   4.4168   12.403   2.7532   7.3234   4.2229   16.158   3.6310   26.489   7.5828   40.064   4.5315 -13.57561 8.833654 
1 1 1   14   23    4 o   44.041   3.5792   19.804   3.1126   22.076   4.2562   17.192   4.5634   46.827   4.5447   41.256   5.5306 5.570564 7.158351 
1 1 1   14   23    5 o   26.470   4.7218   6.4813   2.4336   10.810   4.3022   4.4446   2.9511   32.016   6.9152   20.925   6.4312 11.09159 9.443565 
1 1 1   14   23    6 o  132.230   1.8061  174.225   4.0884  177.199   8.3511  173.287   4.6887  132.893   3.1421  131.567   1.7819 1.325256 3.612145 
1 1 1   14   23    7 o   56.508   4.6023   33.767   3.0105   30.721   9.6203   34.098   3.1697   54.697   8.7943   58.319   2.7176 -3.622379 9.204591 
1 1 1   14   23    8 o   39.132   6.2909   18.250   2.9401   11.929   10.269   18.815   3.0685   34.982   12.072   43.281   3.5448 -8.299713 12.58178 
1 1 1   14   23    9 o   17.393   5.1102   1.2020   2.6727  -3.0621   5.9391   2.2848   2.9929   17.533   7.9292   17.252   6.4487 0.2804756 10.22046 
1 1 1   14   23   10 o  107.860   2.0354  118.203   3.5205  114.051   7.7725  119.275   3.9487  106.566   3.6468  109.155   1.8088 -2.589851 4.070745 
1 1 1   14   23   11 o   90.074   2.2521   80.081   3.1797   83.530   7.3757   79.294   3.5240   91.157   4.0456   88.992   1.9799 2.165375 4.504113 
1 1 1   14   23   12 o  102.812   2.1063  107.044   3.5884  104.215   7.5933  107.857   4.0718  101.839   3.7281  103.785   1.9616 -1.945381 4.212654 
1 1 1   14   23   13 o   42.972   4.5854   19.269   3.2206   18.688   6.6048   19.450   3.6889   41.999   8.1540   43.945   4.1973 -1.945488 9.170856 
1 1 1   14   23   14 o   63.051   3.2166   38.131   3.7523   45.361   6.9901   35.204   4.4474   66.952   5.2203   59.149   3.7595 7.802422 6.433104 
1 1 1   14   23   15 o   90.476   2.3406   81.243   3.1609   83.768   7.7792   80.743   3.4593   91.167   4.2665   89.785   1.9264 1.381607 4.681207 
1 1 1   14   23   16 o   64.781   4.2283   38.596   3.6012   48.313   10.772   37.374   3.8211   68.562   7.8553   60.999   3.1321 7.563011 8.456665 
1 1 1   14   23   17 o   62.811   3.0784   41.682   3.1423   36.581   6.6325   43.158   3.5681   60.043   5.5231   65.578   2.7205 -5.534660 6.156788 
1 1 1   14   23   18 o   41.089   5.4550   12.704   2.3480   24.842   9.5829   11.929   2.4218   47.746   10.328   34.432   3.5167 13.31310 10.90993 
1 1 1   14   23   19 o  112.752   2.9473  123.577   5.5616  136.991   11.964  119.880   6.2815  116.248   5.1461  109.256   2.8747 6.992088 5.894555 
1 1 1   14   23   20 o   63.964   3.4202   39.282   4.2260   50.082   7.2127   33.635   5.2150   70.257   5.1330   57.670   4.5214 12.58738 6.840383 
1 1 1   14   23   21 o   96.377   2.8373   92.964   5.4272  100.437   8.3126   87.412   7.1650   99.685   4.1695   93.070   3.8492 6.614998 5.674590 
1 1 1   14   23   22 o   20.620   5.8996   1.9028   3.9454  -2.9595   6.6700   4.5195   4.8932   18.590   8.4053   22.651   8.2810 -4.060659 11.79928 
1 1 1   14   23   23 o   34.504   5.9075   13.153   3.9250   12.498   6.5519   13.519   4.9020   33.577   9.3923   35.432   7.1680 -1.855301 11.81501 
1 1 1   14   23   24 o   31.935   5.6447   12.085   3.8901   4.9336   6.5877   15.913   4.8203   24.641   9.4711   39.229   6.1439 -14.58772 11.28931 
1 1 1   14   23   25 o   86.485   3.7626   76.662   5.5413   77.412   11.328   76.425   6.3532   86.131   6.5763   86.839   3.6580 -0.7085724 7.525226 
1 1 1   14   23   26 o   31.212   6.1720   10.874   4.0046   11.535   5.7504   10.251   5.5802   32.090   8.7296   30.335   8.7274 1.755037 12.34396 
1 1 1   14   23   27 o   95.887   2.1705   90.620   3.8757   99.882   7.0243   86.566   4.6471   99.119   3.5433   92.655   2.5077 6.464218 4.340950 
1 1 1   14   23   28 o   32.415   5.1883   10.793   2.9325   13.594   5.9433   9.8913   3.3715   34.507   8.6262   30.322   5.7673 4.184864 10.37656 
1 1 1   14   23   29 o   21.450   5.5866   4.4036   3.0180   3.7675   5.4852   4.6798   3.6143   21.706   8.5714   21.193   7.1673 0.5132732 11.17312 
1 1 1   14   23   30 o   58.741   3.8896   35.693   4.4774   33.960   5.7280   38.415   7.1791   57.158   5.0107   60.323   5.9505 -3.165710 7.779155 
1 1 1   14   23   31 f   23.987   6.7424   1.4966   4.6891  -2.5988   5.5062   12.306   8.9454   16.304   7.4593   31.669   11.234 -15.36412 13.48478 
1 1 1   14   23   32 o   34.857   7.4556   14.783   5.4794   11.909   6.8251   19.995   9.1906   30.907   9.8305   38.808   11.212 -7.900944 14.91124 
1 1 1   14   23   33 o   26.258   7.7683   6.1694   7.0681   0.8681   11.123   9.7602   9.1541   23.975   10.846   28.541   11.124 -4.565523 15.53662 
1 1 1   14   23   34 o   23.776   10.149   0.0000   0.0000  ?   ?    4.3774   8.5373  ?   ?    23.776   10.149      ?      ? 
1 1 1   14   23   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24    0 o  170.686   2.1317  292.771   7.2434  301.103   9.9009  283.177   10.625  173.330   2.8578  168.043   3.1638 0.000000 0.000000 
1 1 1   14   24    1 o   30.838   4.8405   9.8865   2.9129   12.331   4.3543   7.9060   3.9191   34.308   6.5805   27.368   7.1005 6.940596 9.680924 
1 1 1   14   24    2 o  155.717   1.5561  243.321   4.7782  240.236   7.3781  245.549   6.2709  154.842   2.3825  156.591   2.0023 -1.748322 3.112139 
1 1 1   14   24    3 o   54.995   2.6825   29.323   2.8927   38.861   4.5746   22.968   3.7340   62.192   3.6778   47.798   3.9060 14.39357 5.365040 
1 1 1   14   24    4 o  159.510   1.5705  255.318   4.9257  252.384   7.6824  257.367   6.4188  158.704   2.4203  160.315   2.0019 -1.610428 3.140978 
1 1 1   14   24    5 f  113.395   1.6047  127.440   3.4135  132.742   6.0309  124.941   4.1406  115.078   2.6204  111.711   1.8532 3.367165 3.209489 
1 1 1   14   24    6 o  196.259   1.7699  383.886   5.9688  390.084   12.123  381.903   6.8576  197.195   3.0739  195.323   1.7555 1.871628 3.539840 
1 1 1   14   24    7 o  148.210   2.8212  218.014   4.8105  224.221   16.027  217.400   5.0430  149.045   5.3767  147.375   1.7109 1.669540 5.642379 
1 1 1   14   24    8 o  171.668   1.8057  300.068   5.2256  286.454   10.740  304.291   5.9813  168.978   3.1780  174.358   1.7152 -5.379517 3.611324 
1 1 1   14   24    9 o  147.060   1.8598  217.317   4.7238  215.649   9.4655  217.870   5.4511  146.599   3.2284  147.521   1.8476 -0.9225922 3.719677 
1 1 1   14   24   10 o  109.737   1.9826  121.115   3.6769  120.116   7.6032  121.420   4.2008  109.356   3.4764  110.118   1.9074 -0.7611237 3.965265 
1 1 1   14   24   11 o  136.038   1.9005  184.718   4.3323  187.273   9.1173  183.973   4.9236  136.532   3.3389  135.544   1.8162 0.9879456 3.800913 
1 1 1   14   24   12 o   78.376   2.5553   57.362   3.5589   71.572   7.1749   52.726   4.0987   84.266   4.2573   72.485   2.8272 11.78031 5.110583 
1 1 1   14   24   13 o  121.700   2.0516  149.957   3.9061  146.541   8.9362  150.764   4.3430  120.697   3.7019  122.703   1.7697 -2.005806 4.103191 
1 1 1   14   24   14 o   88.135   2.5048   78.175   3.8290   77.975   7.6294   78.242   4.4270   87.939   4.3379   88.332   2.5059 -0.3937836 5.009666 
1 1 1   14   24   15 f   95.229   2.1800   90.475   3.1479   92.043   7.5707   90.147   3.4612   95.587   3.9601   94.871   1.8242 0.7151489 4.360055 
1 1 1   14   24   16 o   61.884   4.3837   0.0000   0.0000  ?   ?    38.658   5.4256  ?   ?    61.884   4.3837      ?      ? 
1 1 1   14   24   17 o  100.133   3.0924  103.776   5.4053   95.942   10.447  106.639   6.3165   97.243   5.3716  103.022   3.0656 -5.778450 6.184844 
1 1 1   14   24   18 o  111.622   2.6071  125.581   5.8159  122.287   8.3138  128.738   8.1389  110.169   3.7732  113.075   3.5989 -2.906288 5.214293 
1 1 1   14   24   19 o   81.156   3.0156   65.954   4.8162   69.789   7.6050   63.386   6.2231   83.045   4.5789   79.268   3.9254 3.776886 6.031125 
1 1 1   14   24   20 f   73.317   3.2107   53.807   4.6645   59.185   7.2116   49.938   6.1162   76.391   4.7202   70.243   4.3536 6.147491 6.421344 
1 1 1   14   24   21 o   48.942   4.3205   23.173   4.0361   29.585   7.1118   20.127   4.9019   53.520   6.6441   44.363   5.5248 9.157627 8.641011 
1 1 1   14   24   22 o   92.190   2.6971   86.932   4.7575   82.916   7.8815   89.235   5.9672   90.322   4.3630   94.058   3.1721 -3.736008 5.394217 
1 1 1   14   24   23 o   24.585   6.2711   5.7875   3.8850   3.8234   6.7811   6.7471   4.7400   23.785   9.4866   25.384   8.2045 -1.598780 12.54224 
1 1 1   14   24   24 o   41.668   5.1328   18.319   3.9497   19.308   6.8171   17.820   4.8459   41.831   8.4441   41.504   5.8379 0.3274193 10.26563 
1 1 1   14   24   25 o   87.207   3.7080   81.038   5.1590   73.664   11.208   83.020   5.8112   83.807   6.6868   90.608   3.2068 -6.801453 7.415979 
1 1 1   14   24   26 o   16.888   5.3877  -2.9887   3.6751   1.2175   6.3175  -5.1403   4.5183   20.584   8.7567   13.192   6.2793 7.391804 10.77542 
1 1 1   14   24   27 o   58.967   4.2830   36.583   5.0205   37.121   6.7757   35.929   7.4760   59.618   5.6826   58.316   6.4098 1.301346 8.566091 
1 1 1   14   24   28 o   29.142   6.4031   8.9076   4.1666   5.6736   5.3067   14.106   6.7279   23.738   8.6291   34.546   9.4623 -10.80844 12.80614 
1 1 1   14   24   29 o   22.719   6.2204   4.4582   4.1033   6.1005   5.1841   1.7037   6.7138   24.191   8.5549   21.247   9.0325 2.943932 12.44078 
1 1 1   14   24   30 o   31.323   7.0695   11.850   5.0027   11.141   7.4325   12.438   6.7644   30.517   10.278   32.129   9.7093 -1.612272 14.13890 
1 1 1   14   24   31 o   38.149   6.7242   18.995   5.4819   23.896   7.0103   11.280   8.7946   46.121   7.6000   30.177   11.095 15.94344 13.44843 
1 1 1   14   24   32 o   20.350   6.3338   0.2684   5.2007   3.5996   6.6238  -5.0860   8.3976   22.036   9.1469   18.665   8.7636 3.371548 12.66754 
1 1 1   14   24   33 o   53.936   7.3200   36.329   7.4751   43.062   12.034   32.100   9.5382   57.349   10.886   50.523   9.7887 6.825283 14.64002 
1 1 1   14   24   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   25    0 o  178.723   2.1699  320.446   7.7267  323.629   10.547  316.760   11.352  179.701   2.9364  177.746   3.1955 0.000000 0.000000 
1 1 1   14   25    1 o   66.775   2.4654   44.428   3.2741   47.824   4.9579   41.802   4.3600   69.012   3.5920   64.537   3.3780 4.475700 4.930839 
1 1 1   14   25    2 o   96.667   1.8362   93.873   3.5110   92.066   5.3500   95.241   4.6533   95.832   2.7913   97.503   2.3863 -1.670990 3.672300 
1 1 1   14   25    3 o  109.926   1.8945  121.205   4.1569  122.681   5.7227  119.557   6.0484  110.644   2.5861  109.209   2.7692 1.434875 3.788932 
1 1 1   14   25    4 o   93.327   1.9384   87.577   3.5275   86.083   5.6311   88.541   4.5255   92.645   3.0391   94.009   2.4069 -1.364685 3.876781 
1 1 1   14   25    5 o   81.305   2.0890   66.120   3.3402   67.230   5.2435   65.362   4.3330   81.857   3.2029   80.752   2.6829 1.104477 4.178086 
1 1 1   14   25    6 o  121.944   1.8632  148.113   3.7914  150.778   8.0352  147.350   4.3002  122.566   3.2779  121.323   1.7722 1.243576 3.726303 
1 1 1   14   25    7 o   40.425   4.4567   18.543   2.8754   13.845   5.7019   20.145   3.3299   36.083   8.1005   44.768   3.7190 -8.685310 8.913410 
1 1 1   14   25    8 o  112.148   2.0014  126.149   3.7781  126.246   7.8745  126.120   4.3061  112.077   3.5130  112.219   1.9186 -0.1416321 4.002739 
1 1 1   14   25    9 o   94.028   2.2325   0.0000   0.0000  ?   ?    88.605   4.1984  ?   ?    94.028   2.2325      ?      ? 
1 1 1   14   25   10 o   45.602   4.2962   23.047   2.6997   19.112   6.5792   23.843   2.9604   42.473   8.0375   48.731   3.0375 -6.257957 8.592316 
1 1 1   14   25   11 o   94.868   2.3027   86.273   3.8418   99.179   7.7482   82.066   4.4239   99.263   3.9029   90.473   2.4448 8.789230 4.605398 
1 1 1   14   25   12 o   40.229   4.7030   17.969   2.6708   15.078   6.4598   18.566   2.9332   37.480   8.7652   42.977   3.4126 -5.496799 9.406058 
1 1 1   14   25   13 o   61.666   4.7114   38.348   3.5957   39.416   10.978   38.220   3.8057   61.648   8.9037   61.685   3.0848 -0.3719711E-01 9.422892 
1 1 1   14   25   14 o   94.660   2.7412   83.245   2.9769   99.198   10.301   81.791   3.1096   98.946   5.2055   90.373   1.7204 8.572800 5.482415 
1 1 1   14   25   15 o   97.884   3.1507   99.800   5.3314   90.625   10.404  103.067   6.2084   94.483   5.5058  101.284   3.0649 -6.801025 6.301353 
1 1 1   14   25   16 o  126.472   3.3387  167.784   6.4577  152.456   14.892  171.334   7.1665  122.304   6.0881  130.640   2.7428 -8.336365 6.677444 
1 1 1   14   25   17 o   75.228   3.4004   57.786   5.0684   52.625   7.4733   62.182   6.8968   72.014   5.1888   78.441   4.3962 -6.427391 6.800714 
1 1 1   14   25   18 o   61.436   4.6026   41.504   5.2342   52.268   6.9121   27.035   8.0141   71.803   4.8132   51.068   7.8465 20.73527 9.205118 
1 1 1   14   25   19 o   30.413   6.4493   9.8707   4.2129   10.542   6.3158   9.3323   5.6546   31.285   9.3674   29.541   8.8672 1.743444 12.89863 
1 1 1   14   25   20 o   65.910   3.4084   45.472   4.2639   39.883   7.0012   48.766   5.3758   62.391   5.6108   69.428   3.8715 -7.036858 6.816835 
1 1 1   14   25   21 o   35.915   5.7555   13.714   3.9121   15.785   6.5839   12.583   4.8639   37.760   8.8609   34.069   7.3477 3.690639 11.51104 
1 1 1   14   25   22 o   83.599   2.8158   70.927   4.4338   70.839   7.6813   70.971   5.4297   83.356   4.6075   83.841   3.2381 -0.4851151 5.631531 
1 1 1   14   25   23 o   42.684   4.7206   18.226   3.8464   21.879   6.7204   16.446   4.6907   45.517   7.3823   39.851   5.8854 5.666279 9.441203 
1 1 1   14   25   24 o   26.409   5.9906   7.6570   3.8355   2.7754   6.4557   10.320   4.7683   22.270   9.1105   30.548   7.7812 -8.277546 11.98120 
1 1 1   14   25   25 o   17.950   5.3404  -0.1056   3.6180  -6.9802   6.0496   3.7224   4.5143   15.076   7.2017   20.824   7.8876 -5.748199 10.68077 
1 1 1   14   25   26 o   27.778   6.3632   8.5371   3.9838   8.5392   6.3668   8.5357   5.1072   27.925   9.5127   27.631   8.4540 0.2944622 12.72637 
1 1 1   14   25   27 o   19.621   5.6795   0.6224   4.1002  -7.9715   6.7704   5.5997   5.1525   15.693   7.5256   23.548   8.5085 -7.855121 11.35906 
1 1 1   14   25   28 o   34.697   5.8095   13.754   3.9271   13.814   6.1192   13.712   5.1208   34.469   8.8356   34.924   7.5456 -0.4546356 11.61905 
1 1 1   14   25   29 o   56.293   4.5103   33.929   5.0741   35.778   7.2977   32.199   7.0600   57.816   6.3112   54.770   6.4451 3.045792 9.020515 
1 1 1   14   25   30 o   28.235   7.4361   8.9795   5.4310   7.8487   6.7633   11.033   9.1132   26.411   9.7278   30.059   11.250 -3.648531 14.87220 
1 1 1   14   25   31 o   63.052   4.9188   43.977   6.0542   43.205   7.7585   45.179   9.6811   63.036   6.1540   63.068   7.6751 -0.3250122E-01 9.837632 
1 1 1   14   25   32 o   33.632   8.1016   15.927   6.8522   10.699   10.863   19.382   8.8305   29.393   11.892   37.870   11.006 -8.477232 16.20321 
1 1 1   14   25   33 o   24.854   10.609   0.0000   0.0000  ?   ?    5.7488   9.3289  ?   ?    24.854   10.609      ?      ? 
1 1 1   14   25   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   25   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   25   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   25   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   26    0 o   48.283   4.8132   25.592   4.1285   30.690   5.6228   19.629   6.0812   54.514   5.2468   42.051   8.0708 0.000000 0.000000 
1 1 1   14   26    1 o   71.841   2.4900   51.872   3.5648   51.724   5.2652   51.997   4.8440   71.731   3.6701   71.950   3.3662 -0.2189255 4.980043 
1 1 1   14   26    2 o   51.885   3.1131   27.130   3.2303   27.318   4.5530   26.939   4.5839   52.069   4.3720   51.701   4.4330 0.3676987 6.226260 
1 1 1   14   26    3 o  123.977   1.9930  154.528   4.8369  155.821   6.2464  152.592   7.6443  124.668   2.5052  123.286   3.1002 1.382744 3.985909 
1 1 1   14   26    4 o   54.780   2.8355   30.427   3.0795   28.195   4.5612   32.297   4.1747   52.891   4.3119   56.668   3.6834 -3.777447 5.671013 
1 1 1   14   26    5 o   54.733   2.8596   29.580   3.0991   34.879   4.8033   25.801   4.0562   58.846   4.0812   50.619   4.0066 8.227428 5.719235 
1 1 1   14   26    6 o   50.126   3.5595   25.073   2.9259   25.993   6.3695   24.827   3.2940   50.545   6.3008   49.708   3.3134 0.8377151 7.118928 
1 1 1   14   26    7 o  135.617   1.8536   0.0000   0.0000  ?   ?   184.195   5.0277  ?   ?   135.617   1.8536      ?      ? 
1 1 1   14   26    8 o  110.761   2.0163  125.680   3.6804  118.570   7.7825  127.728   4.1770  108.589   3.5835  112.933   1.8493 -4.344345 4.032530 
1 1 1   14   26    9 o  135.359   1.9155  183.340   4.5534  184.794   8.9298  182.829   5.2933  135.618   3.2923  135.101   1.9590 0.5166779 3.831028 
1 1 1   14   26   10 o  120.035   2.0688  143.216   4.4130  147.768   8.5437  141.560   5.1537  121.218   3.5241  118.852   2.1681 2.366486 4.137633 
1 1 1   14   26   11 o   79.252   2.4575   60.287   2.9724   67.721   7.2590   58.790   3.2581   81.911   4.4311   76.592   2.1269 5.318840 4.915074 
1 1 1   14   26   12 o   52.606   4.9138   31.526   3.4255   24.821   8.5968   32.792   3.7347   48.097   9.2677   57.115   3.2695 -9.018139 9.827518 
1 1 1   14   26   13 o   75.957   3.4296   55.820   4.6732   64.217   9.1239   52.834   5.4410   79.483   5.7395   72.432   3.7560 7.051605 6.859239 
1 1 1   14   26   14 o  112.777   2.3083  128.523   5.0541  125.162   8.1393  130.633   6.4478  111.494   3.6501  114.060   2.8265 -2.566582 4.616521 
1 1 1   14   26   15 o   74.087   4.2812   52.795   4.9344   61.212   11.807   51.014   5.4314   77.028   7.6644   71.145   3.8171 5.882782 8.562310 
1 1 1   14   26   16 o  141.943   3.1402  202.610   7.5247  205.930   15.653  201.613   8.5812  142.268   5.5012  141.617   3.0297 0.6518555 6.280348 
1 1 1   14   26   17 o   70.778   3.4131   50.855   4.7992   50.656   7.2050   51.014   6.4343   70.592   5.1033   70.963   4.5335 -0.3705139 6.826152 
1 1 1   14   26   18 o   57.458   3.8843   33.475   4.4399   36.183   6.7133   31.370   5.9194   59.474   5.6440   55.442   5.3384 4.031502 7.768680 
1 1 1   14   26   19 o   19.242   5.8497  -0.8291   4.1695   2.7670   6.2233  -3.7579   5.6163   22.222   8.9966   16.262   7.4790 5.960278 11.69932 
1 1 1   14   26   20 o   51.930   4.1011   28.153   3.9970   26.610   6.8570   28.947   4.9192   50.561   6.7810   53.299   4.6147 -2.738823 8.202267 
1 1 1   14   26   21 o   26.364   5.4623   7.3784   3.8273  -2.6179   6.4339   12.853   4.7614   18.278   8.2601   34.451   7.1495 -16.17325 10.92453 
1 1 1   14   26   22 o   81.815   2.8301   67.851   4.4661   68.857   7.3811   67.270   5.6094   82.115   4.4944   81.514   3.4408 0.6010895 5.660235 
1 1 1   14   26   23 o   37.166   5.4896   16.090   3.8186   11.585   6.4588   18.512   4.7347   32.046   9.4447   42.287   5.5983 -10.24161 10.97921 
1 1 1   14   26   24 o   26.674   6.8270   3.8198   4.1064   15.092   9.1472   0.9746   4.5955   35.476   11.390   17.872   7.5293 17.60417 13.65404 
1 1 1   14   26   25 f   45.110   4.8602   22.673   4.0683   18.497   6.3735   25.545   5.2850   40.637   8.1293   49.584   5.3293 -8.947227 9.720486 
1 1 1   14   26   26 o   58.108   4.2420   35.865   4.9021   38.884   6.8136   32.625   7.0581   60.858   5.5979   55.357   6.3751 5.501774 8.484054 
1 1 1   14   26   27 o   49.820   4.4172   26.694   4.3190   23.903   6.5302   28.865   5.7583   47.143   6.9260   52.497   5.4844 -5.354881 8.834493 
1 1 1   14   26   28 o   38.814   6.3200   18.335   4.6071   14.988   8.4033   19.773   5.5089   34.686   10.891   42.941   6.4145 -8.255081 12.63992 
1 1 1   14   26   29 o   54.113   5.2708   32.214   5.4934   34.422   9.1618   30.975   6.8641   54.820   8.3563   53.407   6.4263 1.413574 10.54156 
1 1 1   14   26   30 o   19.387   6.2728  -3.8042   5.3429  -7.9824   6.7624   3.1368   8.7160   15.327   7.3915   23.447   10.137 -8.119818 12.54560 
1 1 1   14   26   31 o   21.371   6.5008   2.1137   5.1424   4.6866   6.4146  -2.5138   8.6027   22.728   9.1616   20.014   9.2254 2.714163 13.00165 
1 1 1   14   26   32 o   28.103   7.7745   7.3995   6.6406   18.867   10.738   0.2976   8.4503   35.212   12.326   20.995   9.4783 14.21745 15.54892 
1 1 1   14   26   33 o   28.689   11.219   0.0000   0.0000  ?   ?    11.684   9.3263  ?   ?    28.689   11.219      ?      ? 
1 1 1   14   26   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   26   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   26   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   26   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   27    0 o  110.961   3.0353  129.182   6.0893  137.203   7.3600  111.779   10.841  116.881   3.1536  105.042   5.1873 0.000000 0.000000 
1 1 1   14   27    1 o  157.272   1.8382  248.772   5.5274  245.648   9.2667  250.497   6.8866  156.435   2.9618  158.109   2.1778 -1.673798 3.676303 
1 1 1   14   27    2 o   93.625   1.9767   87.955   3.6967   87.895   5.3635   88.008   5.1020   93.587   2.8655   93.663   2.7236 -0.7598877E-01 3.953395 
1 1 1   14   27    3 o  125.019   1.9387  156.763   4.7971  156.514   6.3411  157.095   7.3351  124.932   2.5378  125.105   2.9316 -0.1733856 3.877446 
1 1 1   14   27    4 o  146.135   1.6482  214.379   4.7908  210.850   7.1286  217.286   6.4696  145.017   2.4579  147.252   2.1968 -2.235413 3.296500 
1 1 1   14   27    5 o   60.297   2.7007   37.613   3.1655   30.162   4.7371   43.625   4.2551   54.695   4.3304   65.899   3.2285 -11.20367 5.401463 
1 1 1   14   27    6 o   82.143   1.8978   68.537   2.9631   64.906   4.9745   70.534   3.6890   80.392   3.0939   83.894   2.1986 -3.501343 3.795545 
1 1 1   14   27    7 o   25.395   5.6260   6.7050   2.8366   4.5919   6.4994   7.2023   3.1528   24.691   9.4314   26.099   6.1364 -1.407816 11.25195 
1 1 1   14   27    8 o   74.305   2.5945   56.180   3.0862   54.535   6.8335   56.602   3.4590   73.470   4.6505   75.140   2.3017 -1.669167 5.188921 
1 1 1   14   27    9 o   31.285   5.5347   11.608   2.7275   6.3798   7.5540   12.391   2.9248   27.517   10.253   35.053   4.1720 -7.536186 11.06945 
1 1 1   14   27   10 o   18.661   5.7604  -1.3427   2.6305   4.2352   7.8555  -2.0471   2.7916   25.814   10.237   11.509   5.2845 14.30537 11.52071 
1 1 1   14   27   11 o   76.779   2.6354   58.922   3.4642   60.223   7.0776   58.512   3.9725   77.195   4.5842   76.363   2.6011 0.8325043 5.270736 
1 1 1   14   27   12 o   73.567   3.0139   55.568   4.3067   50.258   6.7721   59.174   5.5806   70.471   4.8048   76.662   3.6398 -6.190155 6.027820 
1 1 1   14   27   13 o   96.184   2.5234   94.906   4.6602   86.449   7.5608  100.087   5.9180   92.561   4.0842   99.806   2.9647 -7.245132 5.046811 
1 1 1   14   27   14 o   88.378   2.8226   78.847   4.9607   78.572   7.4144   79.069   6.6747   88.196   4.2034   88.561   3.7684 -0.3658676 5.645301 
1 1 1   14   27   15 o   53.492   4.0583   29.362   4.3136   27.290   6.3209   31.168   5.9013   51.642   6.1199   55.342   5.3317 -3.699646 8.116674 
1 1 1   14   27   16 o   25.438   6.0892   4.8748   4.1468   11.369   6.1357  -0.5858   5.6263   32.310   9.1057   18.566   8.0870 13.74387 12.17837 
1 1 1   14   27   17 o   85.849   2.7232   75.412   4.4590   71.629   7.4303   77.541   5.5744   83.989   4.4233   87.709   3.1778 -3.720055 5.446481 
1 1 1   14   27   18 o   57.749   3.4632   34.935   3.8878   27.128   5.7057   41.700   5.3117   51.400   5.5503   64.099   4.1434 -12.69896 6.926320 
1 1 1   14   27   19 o   20.186   5.5862   1.3427   3.8393  -6.5730   6.2649   6.1035   4.8586   15.820   7.4677   24.551   8.3099 -8.731095 11.17234 
1 1 1   14   27   20 o   77.665   3.5632   0.0000   0.0000  ?   ?    61.075   5.5347  ?   ?    77.665   3.5632      ?      ? 
1 1 1   14   27   21 f   47.863   4.7925   26.697   3.9759   17.413   6.5179   32.200   5.0176   39.576   8.4799   56.149   4.4681 -16.57314 9.585044 
1 1 1   14   27   22 o   84.790   3.0729   73.125   5.1733   76.451   7.8704   70.596   6.8646   86.388   4.5553   83.193   4.1257 3.195534 6.145896 
1 1 1   14   27   23 o   76.475   2.9654   57.717   4.3580   67.856   7.4786   52.504   5.3625   81.185   4.6059   71.766   3.7361 9.418968 5.930701 
1 1 1   14   27   24 o   64.764   4.7631   46.564   5.2800   40.272   10.186   48.875   6.1743   60.567   8.4089   68.962   4.4766 -8.394588 9.526217 
1 1 1   14   27   25 o   66.571   3.4148   45.851   4.5168   47.201   6.8253   44.800   6.0248   67.317   5.0696   65.826   4.5763 1.490776 6.829561 
1 1 1   14   27   26 o  109.743   2.8912  123.949   6.3090  127.334   8.5513  119.906   9.3461  111.563   3.8325  107.924   4.3300 3.638680 5.782448 
1 1 1   14   27   27 o   85.444   3.5215   74.923   5.4805   79.440   10.203   73.091   6.4974   86.498   5.8979   84.391   3.8496 2.107582 7.043048 
1 1 1   14   27   28 o   29.516   7.2295   9.4663   4.6550   13.972   9.4043   8.0040   5.3573   32.772   11.529   26.259   8.7260 6.512541 14.45904 
1 1 1   14   27   29 o   55.938   5.0916   33.814   5.5775   41.323   9.0906   29.282   7.0632   60.479   7.5155   51.397   6.8712 9.081818 10.18311 
1 1 1   14   27   30 o   34.057   6.7314   15.744   5.1998   7.9825   8.5875   20.237   6.5338   26.793   10.679   41.320   8.1978 -14.52625 13.46270 
1 1 1   14   27   31 o   33.214   7.2531   14.459   5.0589   15.801   9.1963   13.876   6.0578   33.267   11.430   33.162   8.9326 0.1050377 14.50613 
1 1 1   14   27   32 o   38.952   11.259   0.0000   0.0000  ?   ?    22.166   9.2655  ?   ?    38.952   11.259      ?      ? 
1 1 1   14   27   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   27   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   27   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   27   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   28    0 o   11.546   5.6174  -3.4723   4.0846  -2.2527   5.5836  -4.8763   5.9910   11.978   8.1242   11.114   7.7600 0.000000 0.000000 
1 1 1   14   28    1 o  149.652   1.7046  225.935   5.0450  214.529   7.6182  234.845   6.7330  146.233   2.6048  153.071   2.1993 -6.837784 3.409106 
1 1 1   14   28    2 o   16.324   4.8649   0.3763   2.7152   0.5944   3.8439   0.1590   3.8358   16.566   6.9278   16.083   6.8320 0.4833508 9.729858 
1 1 1   14   28    3 o  123.136   1.6839  148.728   4.0394  166.303   6.6429  138.416   5.0883  128.753   2.5797  117.518   2.1649 11.23468 3.367728 
1 1 1   14   28    4 o   67.513   2.4315   46.073   3.2435   44.235   4.9324   47.473   4.3054   66.287   3.7205   68.738   3.1317 -2.450111 4.863088 
1 1 1   14   28    5 o   86.708   2.0020   75.583   3.4617   73.960   5.0616   77.008   4.7449   85.818   2.9491   87.597   2.7084 -1.779655 4.004017 
1 1 1   14   28    6 o   32.348   5.1626   13.284   2.7989   6.0542   6.4383   14.969   3.1079   26.161   9.5052   38.535   4.0325 -12.37401 10.32526 
1 1 1   14   28    7 o   27.767   5.8072   8.1205   2.7775   5.9112   7.6351   8.4575   2.9819   27.115   10.262   28.418   5.4404 -1.303402 11.61448 
1 1 1   14   28    8 o   30.433   5.7562   10.745   2.9613   5.2993   8.1612   11.571   3.1779   27.039   10.511   33.827   4.6972 -6.788118 11.51249 
1 1 1   14   28    9 o   99.432   2.2079   96.222   3.8292  105.839   7.7451   93.110   4.4053  102.500   3.7781   96.364   2.2858 6.136818 4.415732 
1 1 1   14   28   10 o   17.497   5.2694   0.1909   2.5096   2.1691   6.0716  -0.2167   2.7561   21.729   8.8532   13.266   5.7173 8.462511 10.53887 
1 1 1   14   28   11 o   45.599   3.6162   17.028   2.3548   27.518   6.7295   15.564   2.5137   51.857   6.4885   39.340   3.1949 12.51686 7.232452 
1 1 1   14   28   12 o   71.729   3.3284   51.994   4.7496   53.279   7.1286   50.968   6.3693   72.482   4.9175   70.975   4.4870 1.506897 6.656894 
1 1 1   14   28   13 o   80.507   2.8632   65.219   4.5851   67.926   6.9083   63.087   6.1298   81.960   4.2144   79.054   3.8770 2.905869 5.726449 
1 1 1   14   28   14 o   49.864   4.2893   25.146   4.2214   27.634   6.6348   23.453   5.4718   51.838   6.3996   47.890   5.7128 3.947769 8.578536 
1 1 1   14   28   15 o  152.904   2.9647  250.399   7.2226  214.565   15.532  260.287   8.1584  144.874   5.3604  160.933   2.5347 -16.05936 5.929467 
1 1 1   14   28   16 o   75.217   2.9889   57.883   4.2571   56.030   7.2365   58.863   5.2645   74.100   4.8829   76.334   3.4483 -2.234306 5.977762 
1 1 1   14   28   17 o  141.134   2.3248  201.354   6.5512  196.215   9.4679  206.074   9.0743  139.359   3.3970  142.909   3.1748 -3.550766 4.649623 
1 1 1   14   28   18 o   51.609   3.8624   26.057   3.8441   32.522   6.5831   22.711   4.7353   56.122   5.8650   47.096   5.0272 9.025372 7.724730 
1 1 1   14   28   19 o   68.355   3.0286   44.612   3.9918   59.899   6.8510   36.755   4.9116   76.603   4.4718   60.107   4.0858 16.49587 6.057271 
1 1 1   14   28   20 o   53.795   5.3868   31.169   4.4812   30.929   9.8381   31.232   5.0338   52.328   9.7636   55.261   4.5545 -2.933727 10.77367 
1 1 1   14   28   21 o   43.197   5.1270   23.316   3.8472   11.252   6.1765   30.963   4.9177   31.443   9.2261   54.950   4.4747 -23.50680 10.25397 
1 1 1   14   28   22 o   47.266   4.3386   23.140   4.0461   25.778   6.3757   21.361   5.2353   49.358   6.4586   45.173   5.7948 4.184937 8.677150 
1 1 1   14   28   23 o   26.675   6.2259   7.8220   3.9598   5.3817   5.9485   9.7638   5.3063   24.022   9.0673   29.328   8.5342 -5.306328 12.45187 
1 1 1   14   28   24 o   54.368   4.5648   31.751   4.8564   32.570   6.3171   30.569   7.5938   55.622   5.6786   53.114   7.1487 2.508293 9.129652 
1 1 1   14   28   25 o   33.461   6.6504   13.370   4.4493   11.888   8.2596   13.975   5.2810   31.733   10.835   35.188   7.7147 -3.455912 13.30074 
1 1 1   14   28   26 o   57.532   4.7686   36.642   5.0181   33.461   8.8520   38.148   6.0914   54.680   8.0943   60.384   5.0439 -5.703426 9.537235 
1 1 1   14   28   27 o   32.056   7.0360   11.992   4.6600   15.486   8.5459   10.514   5.5593   34.492   11.003   29.620   8.7721 4.871433 14.07198 
1 1 1   14   28   28 f   46.185   6.2941   26.305   5.4373   22.163   8.8152   28.848   6.9079   41.279   10.619   51.091   6.7604 -9.811550 12.58812 
1 1 1   14   28   29 o   28.641   7.0331   10.440   5.1244   6.2095   8.6270   12.747   6.3698   25.412   10.486   31.870   9.3752 -6.457870 14.06623 
1 1 1   14   28   30 o   19.085   6.2220  -5.7840   5.0304   5.9853   9.3142 -10.6306   5.9771   25.136   10.661   13.034   6.4191 12.10211 12.44394 
1 1 1   14   28   31 o   18.168   8.5946   0.0000   0.0000  ?   ?   -4.7771   8.3497  ?   ?    18.168   8.5946      ?      ? 
1 1 1   14   28   32 o   33.577   11.496   0.0000   0.0000  ?   ?    17.413   9.2985  ?   ?    33.577   11.496      ?      ? 
1 1 1   14   28   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   28   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   28   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   29    0 o   19.114   7.4622   5.2888   4.1462   4.0916   6.2401   6.2352   5.5480   17.921   10.520   20.308   10.586 0.000000 0.000000 
1 1 1   14   29    1 o   39.317   4.6750   16.198   3.4765   15.368   5.5527   16.733   4.4585   38.037   7.5677   40.598   5.4911 -2.560577 9.349985 
1 1 1   14   29    2 o  111.785   1.8734  125.402   4.1882  125.204   5.8862  125.605   5.9603  111.698   2.6349  111.872   2.6639 -0.1744080 3.746873 
1 1 1   14   29    3 o   56.541   3.0031   32.031   3.3371   33.492   5.2803   31.060   4.3060   57.564   4.5865   55.519   3.8779 2.044735 6.006178 
1 1 1   14   29    4 f  130.596   1.8290  171.395   4.6118  170.160   7.5702  172.124   5.8155  130.162   2.9080  131.030   2.2191 -0.8676147 3.657988 
1 1 1   14   29    5 o   42.244   3.4969   18.583   2.8186   16.186   4.5687   20.056   3.5814   39.892   5.7264   44.597   4.0153 -4.705021 6.993886 
1 1 1   14   29    6 o  184.737   1.8172  342.857   5.9270  341.655   11.494  343.292   6.9176  184.364   3.1172  185.110   1.8685 -0.7456360 3.634354 
1 1 1   14   29    7 o   21.471   5.7162   2.9840   2.7304   5.6555   6.3339   2.3743   3.0260   25.568   9.4143   17.374   6.4863 8.194477 11.43246 
1 1 1   14   29    8 o  146.258   1.9216  210.660   4.9160  223.378   9.8190  206.406   5.6790  149.006   3.2948  143.511   1.9786 5.495056 3.843294 
1 1 1   14   29    9 o   46.783   3.8198   22.536   2.7322   21.818   6.3995   22.696   3.0215   46.066   6.9460   47.500   3.1805 -1.434795 7.639546 
1 1 1   14   29   10 o   69.863   2.7769   47.586   3.4804   53.117   6.7525   45.585   4.0615   72.398   4.6634   67.328   3.0162 5.070015 5.553813 
1 1 1   14   29   11 o   25.324   6.3041   6.1390   3.9537   4.9583   6.2637   6.9210   5.0976   24.621   9.3012   26.027   8.5118 -1.405552 12.60811 
1 1 1   14   29   12 o   28.984   5.9718   9.0555   3.5523   8.4179   6.2334   9.3621   4.3229   28.507   9.4125   29.461   7.3522 -0.9536648 11.94361 
1 1 1   14   29   13 o   85.912   2.7107   74.578   4.4772   75.003   7.4428   74.337   5.6046   85.967   4.3289   85.856   3.2639 0.1101837 5.421460 
1 1 1   14   29   14 o   42.277   4.8175   18.825   3.8416   18.886   6.2560   18.788   4.8673   41.801   7.7736   42.753   5.6925 -0.9517784 9.634971 
1 1 1   14   29   15 o  124.753   3.1806  161.297   6.1065  153.878   14.126  163.002   6.7719  122.236   5.7782  127.270   2.6604 -5.033966 6.361226 
1 1 1   14   29   16 o   46.886   4.3237   22.670   3.8582   23.013   6.5585   22.488   4.7711   46.914   6.9900   46.858   5.0910 0.5574799E-01 8.647470 
1 1 1   14   29   17 o   38.825   5.5311   16.987   4.1298   12.637   6.3355   20.200   5.4457   33.554   9.1787   44.097   6.1747 -10.54368 11.06229 
1 1 1   14   29   18 o   50.426   3.8252   25.540   3.7494   29.133   6.2179   23.487   4.7001   53.004   5.8655   47.847   4.9116 5.156521 7.650320 
1 1 1   14   29   19 o   54.758   3.6356   30.473   3.8696   32.780   6.3518   29.111   4.8796   56.211   5.6499   53.304   4.5771 2.907383 7.271269 
1 1 1   14   29   20 o   44.127   4.6155   19.568   3.9466   25.096   6.6724   16.594   4.8945   48.543   6.8726   39.711   6.1627 8.832466 9.231015 
1 1 1   14   29   21 o   47.197   4.6673   23.703   4.3098   23.097   6.7711   24.116   5.5879   46.391   7.2978   48.003   5.8203 -1.611568 9.334545 
1 1 1   14   29   22 o   75.088   3.1729   58.357   4.6235   57.036   7.4460   59.185   5.8985   74.110   5.0236   76.066   3.8772 -1.955307 6.345817 
1 1 1   14   29   23 o   42.314   6.5431   18.090   4.8758   28.658   9.7605   14.576   5.6284   48.875   10.307   35.752   8.0634 13.12339 13.08617 
1 1 1   14   29   24 o   77.307   3.7409   61.770   5.2525   64.132   9.7726   60.811   6.2286   77.642   6.2933   76.973   4.0460 0.6696472 7.481712 
1 1 1   14   29   25 o   64.653   4.7928   46.294   6.0134   40.377   9.2692   50.595   7.9021   60.274   7.6892   69.031   5.7235 -8.757675 9.585563 
1 1 1   14   29   26 o   32.830   7.0313   11.603   4.5768   19.276   8.9470   8.8837   5.3265   38.289   11.062   27.372   8.6822 10.91692 14.06267 
1 1 1   14   29   27 o   26.510   7.6970   6.9649   6.6609   9.4054   8.7350   3.5741   10.296   28.169   10.889   24.851   10.881 3.317764 15.39408 
1 1 1   14   29   28 o   45.703   6.2674   22.933   5.4299   34.703   9.4609   17.152   6.6307   54.100   8.7439   37.306   8.9814 16.79399 12.53479 
1 1 1   14   29   29 o   36.772   7.1198   16.326   5.1549   24.181   9.1302   12.650   6.2457   42.157   10.785   31.386   9.2985 10.77102 14.23969 
1 1 1   14   29   30 o   21.637   6.5437   3.5176   5.0551  -0.2256   8.8858   5.3087   6.1467   20.769   9.4910   22.506   9.0111 -1.737013 13.08737 
1 1 1   14   29   31 o   20.042   9.2285   0.0000   0.0000  ?   ?   -0.7662   8.5797  ?   ?    20.042   9.2285      ?      ? 
1 1 1   14   29   32 o   29.045   11.092   0.0000   0.0000  ?   ?    12.582   8.9874  ?   ?    29.045   11.092      ?      ? 
1 1 1   14   29   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   29   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   30    0 o   59.979   3.8318   37.177   4.5188   39.131   6.3687   35.197   6.4126   61.668   5.2362   58.290   5.5958 0.000000 0.000000 
1 1 1   14   30    1 o  191.073   1.7951  365.692   6.8383  375.080   10.135  357.846   9.2652  193.297   2.6216  188.849   2.4531 4.447906 3.590297 
1 1 1   14   30    2 o  110.176   1.7967  122.756   3.9223  140.298   5.5040  104.656   5.5909  118.267   2.3269  102.085   2.7383 16.18143 3.593484 
1 1 1   14   30    3 o   94.173   1.9276   89.354   3.6094   86.074   5.3452   92.103   4.8937   92.555   2.8876   95.792   2.5543 -3.236038 3.855212 
1 1 1   14   30    4 f  110.992   1.8177  123.999   4.0022  120.914   6.0163  126.448   5.3603  109.721   2.7416  112.263   2.3874 -2.541779 3.635402 
1 1 1   14   30    5 o   22.467   5.3117   4.9735   2.8036   4.6641   4.1528   5.2326   3.8003   22.179   7.6748   22.755   7.3455 -0.5762024 10.62346 
1 1 1   14   30    6 o  109.658   2.0648  122.254   4.0703  117.718   7.5996  124.079   4.8200  108.087   3.5155  111.230   2.1667 -3.142960 4.129535 
1 1 1   14   30    7 o   55.457   3.3922   32.918   3.2777   27.602   6.1702   35.008   3.8687   51.951   5.9385   58.964   3.2806 -7.012993 6.784342 
1 1 1   14   30    8 o  166.159   1.9236  273.666   5.9596  287.986   10.673  267.179   7.1839  169.130   3.1552  163.188   2.2011 5.942810 3.847118 
1 1 1   14   30    9 o   62.261   2.7816   34.580   2.6963   46.973   6.6803   32.169   2.9470   67.944   4.9160   56.578   2.6044 11.36562 5.563258 
1 1 1   14   30   10 o  115.435   2.2031  132.793   4.9065  139.775   8.1783  128.867   6.1327  117.673   3.4750  113.196   2.7089 4.477455 4.406107 
1 1 1   14   30   11 o   82.101   2.7165   67.923   4.3331   69.570   7.0520   66.925   5.4921   82.781   4.2595   81.420   3.3727 1.361069 5.433043 
1 1 1   14   30   12 o   41.093   5.0237   18.963   3.7450   14.640   6.2040   21.442   4.6973   36.408   8.6387   45.778   5.1305 -9.369789 10.04739 
1 1 1   14   30   13 f   18.228   5.4500   0.4099   3.5331  -3.8494   5.9926   2.6792   4.3742   16.827   7.7333   19.628   7.6815 -2.800797 10.89996 
1 1 1   14   30   14 o   20.240   5.8128   2.0401   3.5130   3.3443   6.0136   1.3645   4.3284   22.424   8.9368   18.056   7.4355 4.367836 11.62551 
1 1 1   14   30   15 o   29.581   7.0892   7.2759   4.1179   14.346   9.5836   5.6750   4.5603   35.490   11.671   23.672   8.0508 11.81802 14.17839 
1 1 1   14   30   16 o   20.989   5.8600   3.1265   3.5893   1.8818   5.9029   3.8566   4.5212   20.807   8.6357   21.171   7.9236 -0.3638783 11.71995 
1 1 1   14   30   17 o   33.859   6.2614   12.958   4.2871   12.472   6.2831   13.382   5.8643   33.188   9.1681   34.531   8.5302 -1.343452 12.52273 
1 1 1   14   30   18 o   21.105   5.5724   3.0030   3.6399  -3.2890   5.7623   7.1805   4.6953   16.557   7.5983   25.653   8.1531 -9.095413 11.14484 
1 1 1   14   30   19 f   31.198   6.0941   11.333   4.0715   7.6683   6.1285   14.228   5.4475   26.774   9.3177   35.623   7.8571 -8.849064 12.18822 
1 1 1   14   30   20 o   24.265   6.1607   5.2162   3.8659   9.0949   6.0747   2.5761   5.0117   28.477   9.2919   20.053   8.0919 8.424002 12.32142 
1 1 1   14   30   21 o   31.879   6.0280   11.808   3.8911   11.255   6.0751   12.193   5.0669   31.026   9.1648   32.732   7.8330 -1.705990 12.05606 
1 1 1   14   30   22 o   25.884   6.6200   7.1547   4.4123   3.6470   8.0272   8.6733   5.2818   24.122   10.045   27.646   8.6256 -3.523159 13.23996 
1 1 1   14   30   23 o   49.262   5.9134   0.0000   0.0000  ?   ?    25.706   5.8261  ?   ?    49.262   5.9134      ?      ? 
1 1 1   14   30   24 o   51.787   5.8532   30.506   4.9614   30.882   10.077   30.386   5.7002   49.924   10.432   53.651   5.3123 -3.726627 11.70632 
1 1 1   14   30   25 o   17.210   5.6818  -8.1394   5.4339 -22.7248   8.7064   1.1674   6.9547   13.852   6.9704   20.567   8.9746 -6.714861 11.36352 
1 1 1   14   30   26 o   27.948   6.6283   9.4319   4.4697   6.9142   6.3870   11.848   6.2572   25.026   9.4075   30.870   9.3401 -5.843935 13.25664 
1 1 1   14   30   27 o   26.790   7.0556   6.7635   4.9943   14.559   8.6593   2.8776   6.1136   32.774   11.094   20.805   8.7209 11.96890 14.11125 
1 1 1   14   30   28 o   46.667   6.3477   28.329   5.4831   21.530   8.9190   32.460   6.9521   39.400   10.938   53.934   6.4450 -14.53344 12.69543 
1 1 1   14   30   29 o   39.336   7.0489   20.064   5.3572   24.440   9.1154   17.754   6.6215   41.576   10.849   37.096   9.0031 4.480423 14.09780 
1 1 1   14   30   30 o   20.432   9.3871  -0.3871   8.8228  -0.3871   8.8228  ?   ?    20.432   9.3871  ?   ?       ?      ? 
1 1 1   14   30   31 o   20.201   9.3857   0.0000   0.0000  ?   ?   -1.1941   9.1345  ?   ?    20.201   9.3857      ?      ? 
1 1 1   14   30   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   30   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   31    0 f   25.714   6.6361   8.6220   4.0584   1.9254   5.6423   15.800   5.8416   15.143   9.4404   36.286   9.3292 0.000000 0.000000 
1 1 1   14   31    1 o   86.842   2.0639   75.892   3.5475   75.616   5.4154   76.100   4.6951   86.667   3.1242   87.018   2.6978 -0.3506012 4.127825 
1 1 1   14   31    2 o   58.834   2.9101   35.462   3.3294   37.107   4.2973   32.992   5.2659   60.651   3.5427   57.017   4.6178 3.633587 5.820165 
1 1 1   14   31    3 o   74.795   2.1202   56.703   3.1067   54.187   4.8531   58.450   4.0439   73.327   3.3092   76.263   2.6513 -2.935699 4.240331 
1 1 1   14   31    4 o   35.075   4.2208   13.166   2.7832   11.367   4.3975   14.369   3.5949   32.556   6.9572   37.594   4.7812 -5.037994 8.441692 
1 1 1   14   31    5 o   86.906   1.9192   76.387   3.2408   74.039   5.2015   77.877   4.1433   85.749   3.0330   88.064   2.3525 -2.315170 3.838364 
1 1 1   14   31    6 o   52.370   3.1299   26.450   3.0033   31.380   5.6890   24.546   3.5362   55.445   5.1303   49.294   3.5868 6.150909 6.259799 
1 1 1   14   31    7 o   48.818   3.4434   22.601   2.6254   27.126   6.3000   21.650   2.8881   51.291   6.1415   46.344   3.1159 4.946697 6.886708 
1 1 1   14   31    8 o   74.340   2.6171   55.780   3.5450   56.245   6.5422   55.586   4.2180   74.381   4.3977   74.299   2.8385 0.8159637E-01 5.234233 
1 1 1   14   31    9 o   49.781   3.4163   24.067   2.8977   27.695   6.1158   23.017   3.2904   51.835   5.8993   47.727   3.4472 4.108356 6.832652 
1 1 1   14   31   10 o   90.344   2.5703   83.795   4.4869   77.576   7.2018   87.741   5.7363   87.413   4.1194   93.275   3.0750 -5.861816 5.140505 
1 1 1   14   31   11 o   82.650   2.6474   68.438   4.2327   72.160   7.0098   66.302   5.3101   84.275   4.1589   81.024   3.2768 3.250786 5.294708 
1 1 1   14   31   12 o   73.062   2.9695   54.945   4.1903   51.669   6.7616   56.987   5.3393   71.098   4.7551   75.026   3.5583 -3.927834 5.939078 
1 1 1   14   31   13 o   36.945   5.3609   13.993   3.7015   18.746   6.3374   11.533   4.5601   41.382   7.9405   32.508   7.2047 8.874062 10.72189 
1 1 1   14   31   14 o   77.855   2.7975   62.647   4.1974   57.544   6.7601   65.849   5.3546   75.041   4.5043   80.670   3.3189 -5.628716 5.594931 
1 1 1   14   31   15 o   57.216   3.6088   34.088   3.9069   32.497   6.6119   34.942   4.8427   55.893   5.9148   58.539   4.1363 -2.645920 7.217629 
1 1 1   14   31   16 o   47.687   4.1167   22.922   3.8217   27.450   6.3467   20.347   4.7869   51.111   6.2088   44.263   5.4073 6.847790 8.233375 
1 1 1   14   31   17 o   21.507   6.1293   3.1410   4.0128   3.0429   6.2474   3.2100   5.2356   22.001   8.9750   21.013   8.3498 0.9883823 12.25852 
1 1 1   14   31   18 o   19.346   5.8429   0.8475   4.0062  -0.0992   5.9609   1.6273   5.4102   19.015   8.3029   19.676   8.2232 -0.6612816 11.68584 
1 1 1   14   31   19 o   33.186   5.4411   12.905   4.0115   4.2365   5.9147   20.289   5.4588   22.646   8.9139   43.726   6.2421 -21.07933 10.88216 
1 1 1   14   31   20 o   22.729   5.9029   4.4419   3.8981  -0.7152   5.9786   8.2556   5.1412   18.439   8.1662   27.019   8.5258 -8.579353 11.80578 
1 1 1   14   31   21 o   49.485   5.6972   28.664   4.7243   24.226   8.9252   30.391   5.5683   44.976   10.161   53.993   5.1566 -9.016483 11.39446 
1 1 1   14   31   22 o   43.370   6.1864   20.603   4.7464   24.543   9.2011   19.174   5.5405   44.582   10.484   42.159   6.5710 2.422672 12.37282 
1 1 1   14   31   23 o   42.309   5.5801   20.935   4.4076   18.615   7.2084   22.320   5.5703   39.110   9.3323   45.507   6.1202 -6.397160 11.16017 
1 1 1   14   31   24 o   21.466   6.6582   0.1536   4.5958   7.0263   9.7523  -1.8084   5.2106   26.781   11.106   16.150   7.3466 10.63029 13.31639 
1 1 1   14   31   25 f   19.665   6.2626  -0.4393   4.9668  -1.3524   8.6501   0.0097   6.0664   20.725   9.4376   18.606   8.2348 2.118589 12.52516 
1 1 1   14   31   26 f   36.865   7.3105   16.395   5.4685   25.008   9.4054   11.996   6.7213   43.175   10.887   30.555   9.7592 12.61954 14.62101 
1 1 1   14   31   27 o   23.161   6.7923   4.8991   5.2681   1.9229   8.1926   6.9973   6.8788   21.633   9.5727   24.689   9.6388 -3.055775 13.58461 
1 1 1   14   31   28 o   17.454   8.0189   0.0000   0.0000  ?   ?   -1.6893   6.4387  ?   ?    17.454   8.0189      ?      ? 
1 1 1   14   31   29 o   20.033   6.5275  -0.8765   6.0549   0.5811   8.9538  -2.1046   8.2191   21.012   9.5773   19.053   8.8718 1.958685 13.05505 
1 1 1   14   31   30 o   51.194   10.754   0.0000   0.0000  ?   ?    36.977   10.661  ?   ?    51.194   10.754      ?      ? 
1 1 1   14   31   31 o   23.467   10.187   0.0000   0.0000  ?   ?    5.4350   8.8715  ?   ?    23.467   10.187      ?      ? 
1 1 1   14   31   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   32    0 o   17.718   7.0532   4.5384   3.7441   4.9657   5.3489   4.1280   5.2425   18.289   10.128   17.146   9.8188 0.000000 0.000000 
1 1 1   14   32    1 o   22.156   5.2301   4.5457   2.7994   7.0937   4.2217   2.5461   3.7399   25.750   7.6482   18.563   7.1359 7.186802 10.46016 
1 1 1   14   32    2 o   19.182   5.2169   1.6943   2.9039  -0.6266   3.7050   5.3907   4.6758   14.898   6.5252   23.467   8.1415 -8.568513 10.43371 
1 1 1   14   32    3 o   48.115   3.1395   24.417   2.9069   18.818   4.3913   28.784   3.8783   42.888   5.1195   53.342   3.6353 -10.45377 6.278934 
1 1 1   14   32    4 o   46.779   3.0314   22.075   2.7908   23.144   4.3969   21.354   3.6117   47.661   4.6127   45.897   3.9345 1.764099 6.062787 
1 1 1   14   32    5 f   47.797   2.9680   23.332   2.7458   22.685   4.4503   23.729   3.4891   47.161   4.7182   48.433   3.6021 -1.271297 5.935977 
1 1 1   14   32    6 o  127.624   1.8746  157.419   4.2581  178.258   8.3973  150.206   4.9404  132.916   3.1589  122.333   2.0192 10.58241 3.749116 
1 1 1   14   32    7 o   15.872   4.8613   0.3426   2.3932  -1.1709   5.3887   0.7145   2.6711   17.586   7.7752   14.159   5.8375 3.427438 9.722654 
1 1 1   14   32    8 o  106.223   1.9935  110.286   3.3201  119.251   7.7581  108.276   3.6735  108.545   3.5737  103.901   1.7678 4.643372 3.987006 
1 1 1   14   32    9 f   23.668   5.9405   4.2329   3.5220   9.0908   6.0003   1.6795   4.3503   28.938   9.2188   18.398   7.4947 10.53971 11.88094 
1 1 1   14   32   10 o   27.325   5.8048   8.2645   3.4293   6.7003   5.5890   9.2089   4.3429   25.674   8.9017   28.976   7.4529 -3.301954 11.60968 
1 1 1   14   32   11 o   83.247   2.6488   71.286   4.2627   66.393   6.8448   74.386   5.4482   80.709   4.2404   85.785   3.1755 -5.076759 5.297649 
1 1 1   14   32   12 o  108.040   2.3122  117.589   4.7505  119.800   8.1138  116.436   5.8599  108.616   3.7351  107.464   2.7265 1.152939 4.624332 
1 1 1   14   32   13 o   51.448   3.8529   27.955   3.7038   25.798   6.3575   29.064   4.5571   49.571   6.4125   53.324   4.2730 -3.752346 7.705748 
1 1 1   14   32   14 o   72.654   3.9888   51.217   4.7195   62.073   10.693   48.591   5.2595   76.279   7.0092   69.029   3.8096 7.249702 7.977625 
1 1 1   14   32   15 o   31.422   6.0233   11.461   4.0244   7.7004   5.9851   14.565   5.4370   26.754   9.2179   36.090   7.7556 -9.335945 12.04653 
1 1 1   14   32   16 o   23.508   6.5360   3.8134   4.5409   1.2435   5.9481   7.4036   7.0303   20.061   8.5143   26.954   9.9190 -6.892807 13.07207 
1 1 1   14   32   17 o   79.114   2.8723   64.272   4.5022   63.580   6.8254   64.805   5.9903   78.595   4.3421   79.632   3.7612 -1.036865 5.744625 
1 1 1   14   32   18 o   76.027   2.9546   58.745   4.4197   63.263   7.0024   55.752   5.6982   78.275   4.4729   73.778   3.8617 4.496872 5.909290 
1 1 1   14   32   19 o   43.547   5.9326   20.865   4.6625   22.687   8.5334   20.090   5.5670   43.652   9.9863   43.441   6.4075 0.2112579 11.86517 
1 1 1   14   32   20 o   89.880   3.2118   81.936   5.3799   88.538   9.6728   78.979   6.4736   91.916   5.2618   87.843   3.6848 4.073250 6.423676 
1 1 1   14   32   21 o   35.885   6.8238   13.531   4.6493   22.776   8.9194   10.082   5.4479   42.571   10.522   29.199   8.6913 13.37233 13.64769 
1 1 1   14   32   22 f   19.846   5.8578   1.8940   4.0814  -2.5430   6.6332   4.5973   5.1775   17.822   8.1676   21.870   8.3992 -4.048227 11.71567 
1 1 1   14   32   23 o   33.475   7.3963   12.530   5.0688   20.956   9.7068   9.3711   5.9436   39.147   11.591   27.802   9.1910 11.34526 14.79268 
1 1 1   14   32   24 o   22.958   7.0469   2.8546   5.9761   2.9971   8.0094   2.6757   8.9759   22.669   9.7579   23.247   10.169 -0.5781059 14.09374 
1 1 1   14   32   25 f   25.507   7.0768   7.3881   5.3785   3.8497   9.0944   9.2914   6.6701   23.732   10.309   27.281   9.6981 -3.548731 14.15354 
1 1 1   14   32   26 o   20.692   6.1169   0.7470   5.0704 -11.3042   8.2458   8.0741   6.4296   15.809   7.7410   25.576   9.4734 -9.767242 12.23386 
1 1 1   14   32   27 o   30.957   7.5889   12.373   5.3864   19.427   9.8260   9.3426   6.4403   35.259   11.818   26.656   9.5243 8.602385 15.17784 
1 1 1   14   32   28 o   20.567   6.6755  -0.4199   6.3644  -5.0186   9.8973   2.8226   8.3106   19.360   9.2394   21.774   9.6376 -2.414492 13.35098 
1 1 1   14   32   29 o   23.715   7.2616   4.9254   6.5920   9.4896   9.0957  -0.1242   9.5672   26.454   10.817   20.975   9.6914 5.478765 14.52323 
1 1 1   14   32   30 o   17.860   8.5323   0.0000   0.0000  ?   ?   -5.1148   8.4953  ?   ?    17.860   8.5323      ?      ? 
1 1 1   14   32   31 o   30.053   11.113   0.0000   0.0000  ?   ?    14.946   8.8413  ?   ?    30.053   11.113      ?      ? 
1 1 1   14   33    0 o   27.171   7.0783   10.164   3.6943   13.050   5.3849   7.5985   5.0776   32.033   9.6577   22.308   10.351 0.000000 0.000000 
1 1 1   14   33    1 f   53.813   2.9410   28.727   3.0841   32.593   5.0770   26.466   3.8826   56.539   4.4899   51.088   3.7999 5.451183 5.882019 
1 1 1   14   33    2 o   49.788   3.1941   24.973   3.1031   23.925   3.9397   26.686   5.0363   48.523   4.0596   51.053   4.9324 -2.530128 6.388217 
1 1 1   14   33    3 o   82.065   1.8992   67.634   3.1095   70.488   4.5946   65.222   4.2237   83.645   2.7465   80.486   2.6239 3.158806 3.798460 
1 1 1   14   33    4 o   47.292   2.7899   22.653   2.6066   23.130   4.0290   22.309   3.4185   47.665   4.2264   46.919   3.6430 0.7461433 5.579770 
1 1 1   14   33    5 o   64.045   2.3220   41.504   2.9125   41.321   4.6046   41.627   3.7604   63.854   3.6055   64.235   2.9270 -0.3811951 4.644073 
1 1 1   14   33    6 o   77.141   2.2788   59.633   3.2385   61.516   5.8969   58.820   3.8752   77.847   3.7875   76.436   2.5349 1.410721 4.557542 
1 1 1   14   33    7 o   39.669   3.0254   15.919   2.2210   16.378   4.0049   15.715   2.6691   39.937   5.0141   39.402   3.3870 0.5349159 6.050849 
1 1 1   14   33    8 o   69.049   2.6267   45.388   3.0374   54.052   6.6269   43.084   3.4174   72.702   4.5576   65.396   2.6129 7.305977 5.253477 
1 1 1   14   33    9 o   85.076   2.7616   74.065   4.6536   69.990   6.9662   77.349   6.2538   82.835   4.2048   87.317   3.5811 -4.481674 5.523122 
1 1 1   14   33   10 o   22.779   5.8561   4.4464   3.4112   7.1336   5.5426   2.8079   4.3280   26.021   8.8756   19.537   7.6418 6.483982 11.71215 
1 1 1   14   33   11 o   55.385   3.6219   32.994   3.7509   27.756   6.2432   35.953   4.6922   51.428   6.0698   59.342   3.9536 -7.913761 7.243839 
1 1 1   14   33   12 o   53.404   4.0147   29.508   4.2086   31.350   6.6975   28.306   5.4101   54.575   6.1361   52.234   5.1787 2.340786 8.029389 
1 1 1   14   33   13 o   23.018   5.9244   4.6743   3.8063   0.6192   5.6765   7.9871   5.1307   19.174   8.2330   26.862   8.5213 -7.687693 11.84882 
1 1 1   14   33   14 o  100.184   3.4409  100.765   5.8600  109.608   12.222   98.125   6.6776  102.116   5.9844   98.251   3.3982 3.864891 6.881901 
1 1 1   14   33   15 o   85.937   2.8390   76.203   4.8366   71.539   7.1937   80.051   6.5337   83.356   4.3150   88.518   3.6906 -5.161781 5.678031 
1 1 1   14   33   16 f   56.026   4.4188   31.981   4.8433   26.557   6.1304   40.990   7.9005   50.034   6.1262   62.017   6.3696 -11.98291 8.837532 
1 1 1   14   33   17 o   20.303   6.0740  -4.3217   4.1525   8.8229   8.1031  -9.0031   4.8357   28.636   10.629   11.970   5.8812 16.66615 12.14794 
1 1 1   14   33   18 o   63.273   4.3210   43.432   4.8922   40.413   9.0229   44.689   5.8223   60.785   7.4220   65.762   4.4268 -4.976757 8.641926 
1 1 1   14   33   19 o   78.755   3.7523   65.161   5.3336   65.839   9.9431   64.887   6.3197   78.158   6.3609   79.352   3.9821 -1.193878 7.504534 
1 1 1   14   33   20 o   28.445   6.8758   9.0321   4.3086   11.800   8.3360   8.0230   5.0330   30.663   10.848   26.227   8.4519 4.436018 13.75163 
1 1 1   14   33   21 o   66.023   4.1474   47.900   5.0233   44.395   8.8635   49.558   6.0970   63.173   7.0152   68.873   4.4262 -5.699696 8.294845 
1 1 1   14   33   22 o   15.431   7.2482   0.0000   0.0000  ?   ?   -4.4070   5.7626  ?   ?    15.431   7.2482      ?      ? 
1 1 1   14   33   23 o   28.107   6.3394   9.8574   5.0753  -3.0688   8.9294   16.026   6.1685   20.008   9.2895   36.207   8.6288 -16.19905 12.67878 
1 1 1   14   33   24 o   20.380   6.6314  -1.5647   6.2318  -1.8971   8.4517  -1.1687   9.2251   19.837   9.1440   20.922   9.6067 -1.084785 13.26275 
1 1 1   14   33   25 o   36.049   7.2482   17.443   5.2254   19.542   9.3409   16.486   6.3042   36.173   11.500   35.925   8.8258 0.2485428 14.49637 
1 1 1   14   33   26 o   93.970   3.6652   96.348   6.6111   94.848   10.890   97.223   8.3195   92.260   5.9020   95.679   4.3476 -3.419449 7.330460 
1 1 1   14   33   27 o   23.597   7.2279   5.2333   6.2279   5.7669   9.5958   4.8449   8.1863   24.225   10.557   22.969   9.8755 1.256163 14.45571 
1 1 1   14   33   28 o   73.428   5.2880   64.494   7.7652   64.178   11.020   64.807   10.943   73.164   7.5314   73.693   7.4249 -0.5298615 10.57593 
1 1 1   14   33   29 o   16.058   7.8680   0.0000   0.0000  ?   ?  -10.5713   8.5554  ?   ?    16.058   7.8680      ?      ? 
1 1 1   14   33   30 f   21.190   9.5067   0.0000   0.0000  ?   ?    3.4126   8.3731  ?   ?    21.190   9.5067      ?      ? 
1 1 1   14   34    0 o   34.902   6.0246   14.842   3.6116   17.015   4.8646   12.173   5.3911   39.486   6.6699   30.319   10.035 0.000000 0.000000 
1 1 1   14   34    1 f   22.455   5.2179   5.1193   2.6630   5.8211   4.2404   4.6622   3.4220   23.620   7.7633   21.290   6.9740 2.330353 10.43575 
1 1 1   14   34    2 o   48.364   3.3712   25.481   3.0356   29.821   3.8907   18.729   4.8531   54.219   3.5879   42.508   5.7085 11.71109 6.742380 
1 1 1   14   34    3 o   83.380   1.8519   70.025   3.0869   71.285   4.4471   68.853   4.2883   84.097   2.6440   82.662   2.5939 1.435242 3.703899 
1 1 1   14   34    4 o   26.013   4.8182   7.2163   2.4929   8.3700   3.9901   6.4777   3.1927   27.603   7.1661   24.422   6.4426 3.180122 9.636395 
1 1 1   14   34    5 o   87.018   1.8651   74.969   3.1697   82.667   5.1629   70.312   4.0157   90.476   2.8532   83.560   2.4029 6.915916 3.730191 
1 1 1   14   34    6 o   63.167   2.4610   40.250   2.9383   41.344   5.0904   39.703   3.5982   63.653   3.9985   62.681   2.8703 0.9720917 4.922045 
1 1 1   14   34    7 o   26.716   4.8475   7.7941   2.5743   8.3241   4.0188   7.4254   3.3523   27.401   7.2282   26.030   6.4612 1.371069 9.695007 
1 1 1   14   34    8 o   83.125   2.6765   70.119   4.3124   71.939   7.0595   69.036   5.4469   83.787   4.2127   82.463   3.3026 1.323883 5.352960 
1 1 1   14   34    9 o   55.087   3.4304   31.262   3.7168   31.768   5.8227   30.914   4.8285   55.308   5.2639   54.867   4.4002 0.4408875 6.860816 
1 1 1   14   34   10 o   40.957   4.8220   18.144   3.8149   17.442   5.7590   18.692   5.0925   39.722   7.5224   42.192   6.0349 -2.469501 9.644007 
1 1 1   14   34   11 o   45.871   4.3484   22.053   3.9748   23.540   5.9374   20.845   5.3506   47.212   6.2880   44.530   6.0079 2.682137 8.696777 
1 1 1   14   34   12 o   51.009   4.0424   27.403   4.1076   26.346   6.0025   28.334   5.6332   49.953   6.0081   52.065   5.4098 -2.111252 8.084769 
1 1 1   14   34   13 o   38.078   5.3682   16.188   3.9374   18.053   5.8306   14.624   5.3386   40.164   7.5364   35.992   7.6467 4.172382 10.73641 
1 1 1   14   34   14 o   66.576   3.2109   45.976   4.2493   40.604   6.0411   51.235   5.9781   62.572   4.8273   70.579   4.2351 -8.006653 6.421732 
1 1 1   14   34   15 o   78.653   3.4563   64.048   5.1660   64.729   8.7969   63.689   6.3824   78.521   5.6016   78.785   4.0505 -0.2639008 6.912651 
1 1 1   14   34   16 o   63.012   4.0125   39.960   4.7678   47.971   8.5482   36.343   5.7444   66.937   6.3852   59.088   4.8609 7.849636 8.024922 
1 1 1   14   34   17 o   44.702   5.6064   22.799   4.4190   22.239   8.0954   23.037   5.2741   42.825   9.6786   46.579   5.6615 -3.753788 11.21281 
1 1 1   14   34   18 o   35.082   6.1184   16.540   4.5210   7.6482   8.2467   20.361   5.4057   26.789   10.531   43.376   6.2312 -16.58759 12.23682 
1 1 1   14   34   19 o   38.564   6.1615   18.308   4.4957   15.858   7.9035   19.480   5.4662   34.953   10.481   42.174   6.4806 -7.221016 12.32309 
1 1 1   14   34   20 o   22.340   6.6550   1.1787   4.6853   9.3897   8.9261  -1.9440   5.5047   28.184   10.985   16.495   7.5162 11.68909 13.31000 
1 1 1   14   34   21 o   21.856   6.6188   2.1838   4.7403   5.9957   8.7321   0.5912   5.6443   25.273   10.497   18.438   8.0649 6.835135 13.23757 
1 1 1   14   34   22 o   29.339   6.9799   11.418   5.1938   6.0439   8.4517   14.679   6.5836   24.837   10.322   33.841   9.3983 -9.004227 13.95983 
1 1 1   14   34   23 o   21.310   6.4154   2.6363   4.6419   6.2381   7.7273   0.6028   5.8062   24.286   9.9567   18.334   8.0927 5.951710 12.83074 
1 1 1   14   34   24 o   35.370   6.9773   16.308   4.9798   20.726   8.2914   13.815   6.2282   38.409   10.497   32.331   9.1942 6.078190 13.95452 
1 1 1   14   34   25 o   20.790   6.5061   1.6837   4.9602   5.2999   8.8915   0.0499   5.9766   23.680   10.238   17.899   8.0310 5.781195 13.01214 
1 1 1   14   34   26 o   17.963   6.0659  -5.2200   6.0156  -5.1894   8.0528  -5.2585   9.0488   17.473   8.3379   18.452   8.8126 -0.9781113 12.13189 
1 1 1   14   34   27 o   30.293   7.6252   13.672   6.0775   8.9823   8.6297   18.286   8.5606   25.907   10.555   34.678   11.008 -8.771242 15.25044 
1 1 1   14   34   28 o   36.044   8.0836   20.547   6.5557   22.247   9.3961   18.935   9.1512   37.603   11.459   34.485   11.405 3.118225 16.16719 
1 1 1   14   34   29 o   41.873   10.698   0.0000   0.0000  ?   ?    27.457   8.9925  ?   ?    41.873   10.698      ?      ? 
1 1 1   14   35    0 o   52.479   3.5726   28.844   3.6735   30.004   5.0776   27.569   5.3213   53.730   4.7975   51.228   5.2952 0.000000 0.000000 
1 1 1   14   35    1 o   21.793   4.5819   3.4285   2.5815   9.9332   4.0397  -1.0613   3.3562   30.003   6.8759   13.582   6.0579 16.42181 9.163821 
1 1 1   14   35    2 o   71.959   2.3722   53.215   3.2613   54.831   4.0885   50.389   5.4076   73.654   2.7754   70.265   3.8480 3.389557 4.744493 
1 1 1   14   35    3 o   48.351   2.6805   23.834   2.5842   26.383   3.7095   21.430   3.6022   50.898   3.6440   45.804   3.9322 5.093670 5.361065 
1 1 1   14   35    4 o   25.217   4.7569   6.6039   2.4662   9.6086   3.8871   4.5795   3.1906   29.557   6.7251   20.878   6.7295 8.678444 9.513837 
1 1 1   14   35    5 o   29.390   4.1621   9.4604   2.3752   7.2677   3.5146   11.304   3.2225   25.694   6.7512   33.086   4.8698 -7.392300 8.324248 
1 1 1   14   35    6 o   44.857   3.8131   21.572   2.9288   19.607   5.7590   22.258   3.4015   42.962   6.7025   46.751   3.6379 -3.789154 7.626119 
1 1 1   14   35    7 o   23.926   5.1617   5.9672   2.3497   6.2709   5.2525   5.8912   2.6273   24.561   8.6186   23.290   5.6828 1.270714 10.32347 
1 1 1   14   35    8 o   30.695   6.4986   10.741   4.1310   11.166   7.2615   10.537   5.0230   30.969   10.159   30.421   8.1068 0.5481224 12.99719 
1 1 1   14   35    9 o   14.961   4.8857  -3.3538   3.4523  -1.6931   4.9818  -4.8881   4.7885   16.150   7.2850   13.773   6.5122 2.377096 9.771420 
1 1 1   14   35   10 o   24.500   6.0730   5.6408   3.7866   9.7233   5.8545   2.7047   4.9649   29.011   9.0871   19.989   8.0591 9.021500 12.14596 
1 1 1   14   35   11 o   51.924   3.9672   28.313   4.0800   28.281   6.2032   28.337   5.4165   51.722   5.9967   52.126   5.1955 -0.4040413 7.934341 
1 1 1   14   35   12 o   56.480   3.6935   33.511   4.1375   30.458   6.0525   36.189   5.6689   53.865   5.6182   59.095   4.7964 -5.230247 7.387098 
1 1 1   14   35   13 o   63.574   3.7275   44.074   4.5163   33.095   6.8745   52.412   5.9905   55.791   6.1609   71.356   4.1976 -15.56485 7.454974 
1 1 1   14   35   14 o   95.537   3.0507   92.451   5.4877  100.160   9.6831   88.804   6.6606   97.919   4.9444   93.156   3.5750 4.763481 6.101460 
1 1 1   14   35   15 o   20.099   6.3178  -0.6825   5.1292   2.0642   7.5866  -2.9951   6.9613   22.060   9.4963   18.138   8.3354 3.921923 12.63558 
1 1 1   14   35   16 o  121.751   2.8928  154.905   6.4621  149.976   11.619  157.112   7.7757  119.462   4.8630  124.040   3.1343 -4.577599 5.785604 
1 1 1   14   35   17 o   20.877   6.2543   2.5777   4.4213  -0.9974   8.1563   4.0653   5.2613   20.453   9.2688   21.300   8.3998 -0.8461285 12.50865 
1 1 1   14   35   18 o   48.981   5.8827   27.560   5.2483   29.543   9.2349   26.613   6.3784   48.716   9.8227   49.245   6.4762 -0.5287857 11.76549 
1 1 1   14   35   19 o   72.071   4.0330   56.519   5.5208   54.105   9.2296   57.864   6.8892   69.978   6.5946   74.164   4.6446 -4.185753 8.066038 
1 1 1   14   35   20 o   19.491   6.0398   0.3910   4.7310  -4.8552   7.5823   3.7355   6.0540   17.585   8.2758   21.397   8.7995 -3.811388 12.07969 
1 1 1   14   35   21 o   23.197   9.0145   0.0000   0.0000  ?   ?    5.8626   6.0022  ?   ?    23.197   9.0145      ?      ? 
1 1 1   14   35   22 o   18.584   5.9967  -0.8701   4.6781   0.7705   8.0655  -1.7018   5.7428   20.578   9.2766   16.591   7.6019 3.986792 11.99349 
1 1 1   14   35   23 o   27.498   7.4594   10.143   6.0463   14.363   8.3279   5.4398   8.7925   31.233   10.862   23.763   10.226 7.469620 14.91873 
1 1 1   14   35   24 o   32.203   7.2125   12.939   6.4760   27.305   9.4569   0.2538   8.8865   43.642   10.864   20.764   9.4897 22.87850 14.42509 
1 1 1   14   35   25 o   30.072   7.4496   12.934   6.2531   4.5422   9.1610   20.255   8.5563   23.153   10.200   36.991   10.861 -13.83790 14.89915 
1 1 1   14   35   26 o   81.491   4.6274   76.348   7.5011   66.998   10.402   86.477   10.827   75.761   6.8650   87.221   6.2066 -11.46078 9.254765 
1 1 1   14   35   27 o   42.145   7.6143   26.603   6.4604   25.027   9.3266   28.056   8.9575   40.153   11.197   44.137   10.321 -3.984055 15.22867 
1 1 1   14   36    0 o   33.334   6.0495   13.824   3.4972   16.308   4.8464   11.125   5.0514   38.108   7.0377   28.560   9.8416 0.000000 0.000000 
1 1 1   14   36    1 o   92.897   1.9096   87.247   3.4919   87.630   5.4460   86.979   4.5504   92.976   2.9287   92.818   2.4513 0.1574020 3.819188 
1 1 1   14   36    2 o   20.688   5.1304   4.3424   2.6944   5.5604   3.3713   2.1888   4.4828   22.556   6.8621   18.819   7.6287 3.736784 10.26084 
1 1 1   14   36    3 o   96.555   1.9874   94.557   3.8099   93.293   5.7214   95.563   5.1070   95.897   2.9831   97.213   2.6267 -1.315857 3.974710 
1 1 1   14   36    4 o   17.144   4.9960  -0.4954   2.7544   4.8207   4.9201  -2.9220   3.3241   22.364   8.2863   11.925   5.5837 10.43880 9.992052 
1 1 1   14   36    5 o   73.463   3.7075   55.717   3.7560   57.259   10.049   55.467   4.0494   72.901   6.8922   74.026   2.7351 -1.125435 7.415092 
1 1 1   14   36    6 o   34.432   5.2757   13.092   3.5200   15.866   5.3464   10.970   4.6766   37.721   7.3489   31.142   7.5714 6.579521 10.55143 
1 1 1   14   36    7 o   25.423   6.3228   6.9353   4.1116   8.8190   5.2201   3.8567   6.6735   27.843   8.5526   23.003   9.3148 4.839979 12.64566 
1 1 1   14   36    8 o   37.750   4.8970   15.514   3.6127   17.130   5.2026   14.009   5.0206   40.082   6.4899   35.418   7.3351 4.663727 9.794019 
1 1 1   14   36    9 o   49.000   3.9321   25.287   3.7950   24.722   5.8511   25.696   4.9861   48.309   6.0559   49.690   5.0172 -1.381023 7.864227 
1 1 1   14   36   10 o   52.914   4.1679   28.836   4.2505   32.822   7.1951   26.698   5.2679   55.322   6.5030   50.507   5.2150 4.814426 8.335756 
1 1 1   14   36   11 o   44.806   4.9954   21.121   4.2803   24.747   7.4044   19.301   5.2456   47.143   7.8532   42.468   6.1759 4.674957 9.990705 
1 1 1   14   36   12 o   35.313   6.0855   16.169   4.3071   9.4762   7.9263   18.973   5.1306   28.585   10.531   42.041   6.1019 -13.45697 12.17091 
1 1 1   14   36   13 o   61.291   4.5816   0.0000   0.0000  ?   ?    39.226   5.6163  ?   ?    61.291   4.5816      ?      ? 
1 1 1   14   36   14 o   57.186   4.6145   34.896   4.9388   38.490   8.8048   33.245   5.9658   58.458   7.5309   55.914   5.3348 2.544159 9.228954 
1 1 1   14   36   15 o   23.051   7.0392   2.3690   6.1806   6.2118   8.0124  -3.2774   9.7122   25.205   10.206   20.897   9.6969 4.308172 14.07841 
1 1 1   14   36   16 o   61.516   4.5813   40.276   5.4014   46.181   9.2585   37.229   6.6506   64.171   7.2140   58.862   5.6492 5.308075 9.162701 
1 1 1   14   36   17 o   25.413   6.5847   7.4437   4.7312   1.2203   8.2845   10.456   5.7635   21.723   9.6176   29.102   8.9964 -7.379385 13.16942 
1 1 1   14   36   18 o   44.312   5.8621   23.887   4.7640   21.715   8.0901   25.040   5.8944   40.917   9.9647   47.707   6.1776 -6.790466 11.72427 
1 1 1   14   36   19 o   30.460   6.4429   12.943   4.9756   2.9825   8.6755   17.826   6.0737   22.674   9.9575   38.246   8.1787 -15.57280 12.88572 
1 1 1   14   36   20 o   33.028   7.0803   14.866   4.9519   15.031   8.6622   14.785   6.0352   32.085   11.086   33.971   8.8104 -1.886513 14.16063 
1 1 1   14   36   21 o   18.231   8.2520   0.0000   0.0000  ?   ?   -0.3171   6.4461  ?   ?    18.231   8.2520      ?      ? 
1 1 1   14   36   22 o   21.464   6.6699   2.3237   5.7449  -2.6012   8.7628   6.0362   7.6081   19.315   9.0478   23.613   9.8023 -4.298004 13.33973 
1 1 1   14   36   23 o   61.476   8.1884   46.456   10.068   46.456   10.068  ?   ?    61.476   8.1884  ?   ?       ?      ? 
1 1 1   14   36   24 o   21.136   6.6916   1.8152   6.0073  -2.7164   9.4398   4.8994   7.7878   19.669   9.2499   22.603   9.6721 -2.933279 13.38317 
1 1 1   14   36   25 o   67.157   5.4936   55.172   7.2553   52.589   11.031   57.142   9.6320   64.489   8.5525   69.824   6.8973 -5.335449 10.98717 
1 1 1   14   36   26 o   26.203   7.5935   10.822   6.3411   9.9002   8.6813   11.877   9.2844   25.520   10.523   26.886   10.950 -1.366486 15.18691 
1 1 1   14   37    0 o   17.952   6.9494   4.0949   3.6582   1.4654   4.7053   8.1130   5.8165   13.481   8.4886   22.422   11.005 0.000000 0.000000 
1 1 1   14   37    1 o  127.248   1.9501  163.445   4.8691  166.315   7.6959  161.529   6.2874  128.032   3.0055  126.464   2.4858 1.568047 3.900292 
1 1 1   14   37    2 o   47.503   4.0784   23.849   3.8625   25.470   5.4027   22.154   5.5240   49.277   5.4820   45.730   6.0399 3.546967 8.156773 
1 1 1   14   37    3 o   36.448   4.7598   15.383   3.1602   11.719   5.2692   17.442   3.9492   31.910   8.2104   40.985   4.8179 -9.074724 9.519568 
1 1 1   14   37    4 o   25.579   5.3661   5.7609   3.8603   14.037   5.3111  -3.5081   5.6208   35.144   7.7636   16.013   7.4099 19.13184 10.73218 
1 1 1   14   37    5 o   24.307   6.6606   5.6228   4.3573   3.2716   8.7235   6.4044   5.0297   24.251   10.302   24.363   8.4447 -0.1120892 13.32116 
1 1 1   14   37    6 o   43.606   4.5421   20.203   3.9386   17.861   5.2664   23.175   5.9331   40.753   6.4615   46.459   6.3854 -5.706181 9.084250 
1 1 1   14   37    7 o   37.412   5.3879   16.217   3.9696   22.436   5.6010   9.9405   5.6269   45.779   6.1174   29.046   8.8710 16.73334 10.77583 
1 1 1   14   37    8 o   40.526   5.5708   19.030   4.3698   15.851   6.4898   21.667   5.9105   36.391   8.9637   44.661   6.6171 -8.269993 11.14156 
1 1 1   14   37    9 f   28.009   6.1309   9.1297   4.1557   3.9681   6.0924   13.621   5.6830   22.114   8.9225   33.905   8.4107 -11.79105 12.26175 
1 1 1   14   37   10 o   19.798   6.0867   0.8569   4.3157   2.4770   7.2240  -0.0422   5.3816   21.842   9.3300   17.755   7.8196 4.087374 12.17348 
1 1 1   14   37   11 o   28.222   6.0582   9.4367   4.3586   1.7862   6.6561   15.180   5.7671   20.666   8.8956   35.777   8.2266 -15.11025 12.11645 
1 1 1   14   37   12 o   67.991   4.0187   50.068   5.2294   48.011   8.6138   51.268   6.5808   66.141   6.5117   69.841   4.7113 -3.700409 8.037317 
1 1 1   14   37   13 o   19.226   8.3027   0.0000   0.0000  ?   ?    1.2102   5.8344  ?   ?    19.226   8.3027      ?      ? 
1 1 1   14   37   14 o   72.642   3.7429   54.882   5.1880   61.111   8.9406   51.719   6.3701   75.068   5.9550   70.216   4.5361 4.851448 7.485841 
1 1 1   14   37   15 o   56.216   4.5359   32.059   4.8681   45.543   8.5992   25.699   5.9055   63.949   6.7236   48.484   6.0902 15.46488 9.071758 
1 1 1   14   37   16 o   45.656   6.1699   27.611   5.1464   18.032   8.4698   33.217   6.4797   36.185   10.850   55.127   5.8771 -18.94138 12.33979 
1 1 1   14   37   17 o   43.838   5.9861   22.527   4.8315   26.266   8.5842   20.794   5.8452   44.870   9.8345   42.805   6.8277 2.064758 11.97222 
1 1 1   14   37   18 o   48.137   5.7401   25.252   5.1288   43.154   8.8088   16.072   6.3083   60.933   7.2282   35.341   8.9190 25.59223 11.48020 
1 1 1   14   37   19 o   41.374   6.4574   23.989   5.2318   16.107   8.7179   28.425   6.5406   32.809   11.131   49.939   6.5485 -17.13020 12.91471 
1 1 1   14   37   20 o   32.204   7.5661   14.641   5.7926   20.236   8.8162   10.391   7.6840   36.950   11.068   27.457   10.319 9.492575 15.13229 
1 1 1   14   37   21 o   50.632   6.2613   32.874   6.0859   27.349   8.7644   38.018   8.4574   44.744   10.042   56.520   7.4818 -11.77570 12.52253 
1 1 1   14   37   22 o   22.133   6.8194   3.4929   5.5107   7.1028   9.0128   1.3375   6.9641   24.646   10.471   19.619   8.7392 5.026987 13.63889 
1 1 1   14   37   23 o   43.243   7.7017   26.950   6.7649   35.591   10.217   20.204   9.0268   50.336   10.494   36.149   11.276 14.18627 15.40332 
1 1 1   14   37   24 o   33.702   7.5160   18.316   6.2627   10.852   9.4942   24.066   8.3325   26.701   11.007   40.702   10.238 -14.00078 15.03195 
1 1 1   14   38    0 o   36.370   7.8753   15.592   5.0188   15.592   5.0188   15.592   5.0188   36.370   7.8753   36.370   7.8753 0.000000 0.000000 
1 1 1   14   38    1 o   17.384   5.1636  -0.1470   3.2269   4.2129   4.8922  -3.5047   4.2933   21.280   8.1668   13.488   6.3210 7.791525 10.32723 
1 1 1   14   38    2 o   49.679   3.7187   26.273   3.6293   32.085   5.1824   20.679   5.0843   55.393   4.6779   43.965   5.7821 11.42757 7.437433 
1 1 1   14   38    3 o   28.739   6.0287   9.8218   3.7177   9.3960   5.2696   10.244   5.2457   28.133   8.5833   29.344   8.4681 -1.211088 12.05743 
1 1 1   14   38    4 o   72.274   3.0371   54.268   4.3872   53.337   6.0758   55.283   6.3418   71.663   4.2392   72.886   4.3505 -1.223480 6.074291 
1 1 1   14   38    5 o   16.937   7.6557   0.0000   0.0000  ?   ?   -1.4277   5.5293  ?   ?    16.937   7.6557      ?      ? 
1 1 1   14   38    6 o   54.121   4.2763   31.561   4.5587   32.403   7.1109   30.973   5.9400   54.388   6.5372   53.855   5.5149 0.5337067 8.552685 
1 1 1   14   38    7 o   18.714   5.7268   0.5800   3.9504   2.7915   5.9445  -1.1690   5.2866   20.724   8.6376   16.705   7.5217 4.018555 11.45358 
1 1 1   14   38    8 o   17.698   5.6265  -1.7715   4.0920   1.9020   6.6041  -4.0608   5.2135   20.651   8.8742   14.744   6.9197 5.906903 11.25310 
1 1 1   14   38    9 o   19.858   5.9307  -0.3700   4.1254   6.9496   6.9421  -4.3659   5.1293   25.285   9.7216   14.431   6.7956 10.85414 11.86131 
1 1 1   14   38   10 o   20.419   6.1420   1.6534   4.1529   4.7958   7.2525   0.1203   5.0656   23.510   9.6436   17.327   7.6092 6.183205 12.28406 
1 1 1   14   38   11 o   59.587   4.3265   40.667   4.8264   28.385   7.3204   50.111   6.4192   50.159   7.2972   69.016   4.6505 -18.85623 8.653094 
1 1 1   14   38   12 o   26.899   6.3987   8.9535   4.3286   4.7081   6.9378   11.659   5.5389   23.025   9.4362   30.772   8.6447 -7.747398 12.79737 
1 1 1   14   38   13 o   56.205   4.5322   35.157   4.9128   34.454   7.9826   35.585   6.2330   54.965   7.2615   57.444   5.4253 -2.478714 9.064377 
1 1 1   14   38   14 o   41.969   6.5478   25.194   6.3560   38.732   8.3908   6.9689   9.7360   58.104   7.2205   25.834   10.925 32.26957 13.09558 
1 1 1   14   38   15 o   32.069   6.7949   14.073   4.7836   11.443   7.8715   15.614   6.0234   28.940   10.511   35.198   8.6147 -6.257622 13.58988 
1 1 1   14   38   16 o   35.649   6.8065   16.053   4.8067   21.536   8.1610   13.140   5.9478   39.565   10.238   31.733   8.9723 7.832109 13.61294 
1 1 1   14   38   17 o   36.946   6.8174   18.367   4.9596   18.642   8.4111   18.220   6.1407   35.749   10.832   38.143   8.2817 -2.394394 13.63484 
1 1 1   14   38   18 o   29.684   7.5306   12.342   5.8191   17.119   8.6059   8.3186   7.8983   33.801   11.060   25.567   10.224 8.234308 15.06129 
1 1 1   14   38   19 o   37.107   7.5948   19.700   5.9438   23.988   9.0924   16.501   7.8545   40.511   10.958   33.703   10.519 6.808048 15.18967 
1 1 1   14   38   20 o   27.891   10.632   0.0000   0.0000  ?   ?    11.269   8.2468  ?   ?    27.891   10.632      ?      ? 
1 1 1   14   38   21 o   23.769   6.9858   4.0059   6.1645  -5.3712   8.7471   13.259   8.6891   18.012   8.6174   29.527   10.998 -11.51494 13.97167 
1 1 1   14   38   22 o   19.870   9.0452   0.7769   7.9300   0.7769   7.9300  ?   ?    19.870   9.0452  ?   ?       ?      ? 
1 1 1   14   38   23 o   23.171   6.5619   4.6965   5.5708  -6.1789   7.9972   14.948   7.7645   16.297   7.8931   30.046   10.485 -13.74884 13.12382 
1 1 1   14   39    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   39    1 o   47.665   10.162   0.0000   0.0000  ?   ?    28.740   9.4009  ?   ?    47.665   10.162      ?      ? 
1 1 1   14   39    2 o   85.722   4.0030   80.409   6.4505   83.911   8.0120   73.957   10.875   89.542   4.4739   81.902   6.6392 7.639877 8.005926 
1 1 1   14   39    3 o   40.345   7.0073   16.056   5.3104   9.6499   6.1360   35.173   10.599   28.106   9.3387   52.584   10.450 -24.47790 14.01464 
1 1 1   14   39    4 o   75.563   4.8627   65.520   6.7857   70.466   8.4102   56.293   11.486   81.438   5.1635   69.687   8.2415 11.75150 9.725423 
1 1 1   14   39    5 o   25.189   6.0185   6.5645   3.8570   2.5105   5.1640   11.679   5.8005   19.561   8.0952   30.817   8.9084 -11.25675 12.03708 
1 1 1   14   39    6 o   30.259   7.2895   12.004   5.4066   13.858   6.6932   8.5238   9.1715   33.086   9.5711   27.432   10.997 5.654089 14.57898 
1 1 1   14   39    7 f   22.217   6.1416   4.8171   3.9458   4.4259   5.9920   5.1166   5.2430   22.123   8.8807   22.311   8.4858 -0.1878395 12.28311 
1 1 1   14   39    8 o   31.313   6.2815   11.107   4.1501   17.908   6.8747   7.2072   5.2057   37.846   9.1664   24.780   8.5911 13.06583 12.56301 
1 1 1   14   39    9 o   24.686   6.4670   6.9317   4.1851   7.9332   6.5262   6.2321   5.4543   25.800   9.5466   23.572   8.7264 2.227812 12.93404 
1 1 1   14   39   10 o   24.284   6.1918   6.7056   4.2175   1.5596   6.6688   10.136   5.4446   20.104   8.7802   28.464   8.7329 -8.359350 12.38368 
1 1 1   14   39   11 o   42.775   5.7178   21.898   4.6454   22.119   7.4928   21.761   5.9205   41.690   9.2314   43.860   6.7493 -2.170170 11.43556 
1 1 1   14   39   12 f   26.389   8.9092   0.0000   0.0000  ?   ?    8.8101   5.5846  ?   ?    26.389   8.9092      ?      ? 
1 1 1   14   39   13 o   68.519   3.9001   50.739   5.1374   54.186   8.6128   48.835   6.4008   69.513   6.1951   67.524   4.7396 1.988777 7.800165 
1 1 1   14   39   14 o   34.510   10.491   17.013   7.8821   17.013   7.8821  ?   ?    34.510   10.491  ?   ?       ?      ? 
1 1 1   14   39   15 o   56.426   5.3120   37.721   5.9868   40.389   8.6574   35.276   8.2878   58.461   7.4044   54.391   7.6187 4.070419 10.62404 
1 1 1   14   39   16 o   46.955   6.5173   28.918   5.9471   23.082   8.5544   34.378   8.2735   40.403   10.494   53.507   7.7312 -13.10401 13.03452 
1 1 1   14   39   17 o   27.261   7.4360   10.413   5.7403   9.9157   8.3015   10.869   7.9461   26.811   10.558   27.711   10.474 -0.8994293 14.87197 
1 1 1   14   39   18 o   34.501   7.8398   18.197   6.1858   15.849   8.6460   20.659   8.8537   32.075   11.076   36.926   11.098 -4.850891 15.67951 
1 1 1   14   39   19 o   28.946   7.5523   12.458   5.8060   13.251   8.0228   11.586   8.4130   29.819   10.633   28.074   10.728 1.745279 15.10455 
1 1 1   14   39   20 o   60.721   8.1686   0.0000   0.0000  ?   ?    46.227   9.9201  ?   ?    60.721   8.1686      ?      ? 
1 1 1   14   39   21 o   22.205   6.9129   5.3820   5.9147   7.2481   8.9933   3.9596   7.8517   23.408   10.210   21.003   9.3227 2.404762 13.82585 
1 1 1   14   40    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   40    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   40    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   40    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   40    4 o   26.237   8.3845   8.4217   4.9605   8.4217   4.9605  ?   ?    26.237   8.3845  ?   ?       ?      ? 
1 1 1   14   40    5 o   63.201   5.9520   43.933   7.5234   43.933   7.5234  ?   ?    63.201   5.9520  ?   ?       ?      ? 
1 1 1   14   40    6 o   51.983   7.6371   31.572   7.9399   31.572   7.9399  ?   ?    51.983   7.6371  ?   ?       ?      ? 
1 1 1   14   40    7 o   60.405   6.6197   41.234   7.9973   41.234   7.9973  ?   ?    60.405   6.6197  ?   ?       ?      ? 
1 1 1   14   40    8 o   47.643   5.6618   27.450   5.2148   24.158   7.4823   30.561   7.2720   43.793   8.8524   51.492   7.0612 -7.699215 11.32368 
1 1 1   14   40    9 o   78.413   3.7608   66.856   5.8749   65.656   7.9422   68.305   8.7303   77.899   5.0978   78.927   5.5306 -1.028549 7.521632 
1 1 1   14   40   10 o   23.262   6.5782   5.4041   4.7951   9.4164   6.9709   1.8005   6.6063   26.683   9.8679   19.841   8.7016 6.841238 13.15650 
1 1 1   14   40   11 o   69.109   4.4124   54.041   6.0595   48.142   8.6164   59.812   8.5231   64.840   6.6444   73.379   5.8076 -8.538429 8.824714 
1 1 1   14   40   12 o   32.363   9.7533   0.0000   0.0000  ?   ?    14.417   6.8320  ?   ?    32.363   9.7533      ?      ? 
1 1 1   14   40   13 o   46.024   6.2767   26.506   5.6099   16.824   7.4613   39.096   8.5086   34.586   10.138   57.463   7.4035 -22.87747 12.55343 
1 1 1   14   40   14 o   34.221   7.3569   16.925   5.6846   12.422   7.9955   21.528   8.0838   29.234   10.595   39.209   10.210 -9.974794 14.71387 
1 1 1   14   40   15 o   22.792   6.6067   2.6698   5.5921  -7.0487   7.9207   12.328   7.8962   16.543   7.9831   29.042   10.529 -12.49899 13.21331 
1 1 1   14   40   16 o   26.033   7.1831   8.5826   5.6387   13.522   8.1682   4.0859   7.7938   30.030   10.726   22.035   9.5569 7.994469 14.36628 
1 1 1   14   40   17 o   46.800   6.8972   29.763   6.2318   29.440   9.1543   30.041   8.5076   45.894   10.237   47.707   9.2464 -1.813572 13.79445 
1 1 1   14   40   18 f   27.418   7.5435   11.457   6.0778   8.5438   8.7983   14.116   8.4057   25.028   10.475   29.809   10.858 -4.780771 15.08694 
1 1 1   14   40   19 o   38.911   7.7029   25.207   6.4440   20.153   9.2834   29.906   8.9521   33.386   11.482   44.436   10.271 -11.04936 15.40581 
1 1 1   14   41    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   41    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   41    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   41    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   41    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   41    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   41    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   41    7 o   18.181   8.2632  -0.5542   6.5606  -0.5542   6.5606  ?   ?    18.181   8.2632  ?   ?       ?      ? 
1 1 1   14   41    8 o   69.084   5.9900   53.434   8.2763   53.434   8.2763  ?   ?    69.084   5.9900  ?   ?       ?      ? 
1 1 1   14   41    9 o   21.117   9.2097   2.9373   7.3161   2.9373   7.3161  ?   ?    21.117   9.2097  ?   ?       ?      ? 
1 1 1   14   41   10 o   40.966   6.2263   21.482   4.9501   24.229   7.2671   19.104   6.7613   43.681   8.6254   38.251   8.9817 5.430340 12.45270 
1 1 1   14   41   11 o   27.061   7.2554   10.040   5.3932   11.833   8.0093   8.5526   7.2950   28.585   10.576   25.538   9.9351 3.047127 14.51077 
1 1 1   14   41   12 o   49.184   6.5115   32.168   6.1369   21.200   8.6373   43.350   8.7211   37.827   10.850   60.542   7.2025 -22.71528 13.02291 
1 1 1   14   41   13 o   22.710   9.8038   4.8125   8.1295   4.8125   8.1295  ?   ?    22.710   9.8038  ?   ?       ?      ? 
1 1 1   14   41   14 o   72.795   4.5327   60.550   6.5800   63.849   9.7620   57.803   8.9077   74.381   6.5622   71.208   6.2547 3.172775 9.065489 
1 1 1   14   41   15 o   40.201   7.1545   22.996   5.8511   29.257   8.6097   17.622   7.9761   46.267   9.6233   34.135   10.590 12.13265 14.30901 
1 1 1   14   41   16 o   51.989   6.0756   35.569   6.1835   38.384   9.0511   33.105   8.4675   54.363   8.3247   49.616   8.8515 4.747303 12.15115 
1 1 1   14   42    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42   10 f   15.720   7.5403  -5.7419   6.8072  -5.7419   6.8072  ?   ?    15.720   7.5403  ?   ?       ?      ? 
1 1 1   14   42   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   42   12 o   35.087   10.291   18.306   7.6857   18.306   7.6857  ?   ?    35.087   10.291  ?   ?       ?      ? 
1 1 1   14   42   13 o   22.228   9.4475   5.8503   7.3418   5.8503   7.3418  ?   ?    22.228   9.4475  ?   ?       ?      ? 
1 1 1   14   43    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   43    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   44    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   44    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0    1 o  227.146   2.3331  516.322   10.589  529.094   15.270  504.491   14.697  229.849   3.3233  224.443   3.2756 0.000000 0.000000 
1 1 1   15    0    2 o  162.242   2.2593  263.809   7.3214  266.259   10.229  261.235   10.484  163.021   3.1399  161.463   3.2495 0.000000 0.000000 
1 1 1   15    0    3 o   12.678   5.9461  -1.0018   3.8385  -0.5178   5.4074  -1.4934   5.4496   12.997   8.5469   12.359   8.2690 0.000000 0.000000 
1 1 1   15    0    4 o  193.174   2.2564  373.774   8.7121  375.991   12.313  371.551   12.328  193.749   3.1796  192.598   3.2025 0.000000 0.000000 
1 1 1   15    0    5 o   14.751   6.4902   1.1906   3.8313   3.4486   5.6092  -0.7842   5.2455   16.910   9.9531   12.592   8.3322 0.000000 0.000000 
1 1 1   15    0    6 f  140.544   2.6167  193.890   6.5421  207.543   12.721  188.980   7.6282  143.745   4.4341  137.343   2.7796 0.000000 0.000000 
1 1 1   15    0    7 o  240.043   2.7695  586.532   11.787  557.532   22.411  597.620   13.858  235.755   4.7574  244.331   2.8368 0.000000 0.000000 
1 1 1   15    0    8 o  124.233   2.8856  156.862   6.1749  151.483   12.275  158.684   7.1448  122.637   5.0228  125.830   2.8423 0.000000 0.000000 
1 1 1   15    0    9 o  201.816   2.6696  417.110   9.6117  388.437   17.988  428.567   11.371  196.739   4.5772  206.892   2.7491 0.000000 0.000000 
1 1 1   15    0   10 o  159.333   2.0717  252.004   6.4951  267.259   10.242  241.742   8.4004  163.312   3.1382  155.355   2.7054 0.000000 0.000000 
1 1 1   15    0   11 o   78.976   3.0625   63.276   4.7798   55.991   6.7657   70.535   6.7536   74.329   4.5873   83.623   4.0585 0.000000 0.000000 
1 1 1   15    0   12 o   91.801   3.3609   87.274   5.9085   76.132   9.3533   94.673   7.6219   86.617   5.4435   96.985   3.9435 0.000000 0.000000 
1 1 1   15    0   13 o   28.980   8.1999   11.616   4.5424   12.617   7.0441   10.905   5.9430   29.960   12.097   28.000   11.073 0.000000 0.000000 
1 1 1   15    0   14 o   11.472   5.5726  -3.2557   3.9383  -4.0157   5.4652  -2.4347   5.6801   10.886   7.5649   12.059   8.1846 0.000000 0.000000 
1 1 1   15    0   15 o   70.070   3.4378   49.948   4.7669   49.311   6.8534   50.545   6.6346   69.603   4.9742   70.536   4.7467 0.000000 0.000000 
1 1 1   15    0   16 o  242.908   2.8721  591.573   13.282  591.334   16.448  592.020   22.518  242.940   3.3867  242.877   4.6395 0.000000 0.000000 
1 1 1   15    0   17 o  105.508   2.7537  111.839   5.7807  109.923   7.8864  114.063   8.4980  104.547   3.7825  106.470   4.0031 0.000000 0.000000 
1 1 1   15    0   18 o   51.327   5.2611   27.870   4.9072   27.637   6.1584   28.274   8.1219   51.380   6.1398   51.275   8.5452 0.000000 0.000000 
1 1 1   15    0   19 o   72.377   3.3192   53.245   4.7577   55.750   6.7045   50.703   6.7524   74.147   4.5567   70.607   4.8275 0.000000 0.000000 
1 1 1   15    0   20 o   87.928   3.0345   77.581   5.2922   71.247   7.1584   85.215   7.8592   83.969   4.2862   91.888   4.2966 0.000000 0.000000 
1 1 1   15    0   21 o   94.483   2.8918   89.852   5.4251   88.115   7.3529   91.927   8.0371   93.504   3.9471   95.463   4.2274 0.000000 0.000000 
1 1 1   15    0   22 o   23.508   7.6306   7.4166   4.4374   2.8445   6.0553   12.720   6.5215   16.557   10.051   30.459   11.484 0.000000 0.000000 
1 1 1   15    0   23 o   15.195   6.7466   0.7254   4.3873   3.9546   6.0484  -2.8604   6.3737   17.728   10.379   12.662   8.6219 0.000000 0.000000 
1 1 1   15    0   24 o   44.595   6.1570   22.087   4.8944   20.571   6.7267   23.792   7.1349   42.606   8.9690   46.584   8.4377 0.000000 0.000000 
1 1 1   15    0   25 o  208.540   2.9742  438.197   11.695  433.756   20.153  440.451   14.360  207.563   4.8605  209.516   3.4290 0.000000 0.000000 
1 1 1   15    0   26 o   79.437   4.6043   66.292   6.6535   61.289   11.672   68.700   8.0980   76.651   7.7573   82.222   4.9619 0.000000 0.000000 
1 1 1   15    0   27 o  253.588   2.5584  645.319   12.968  657.563   18.526  633.558   18.158  255.947   3.6208  251.230   3.6154 0.000000 0.000000 
1 1 1   15    0   28 o   85.591   3.6553   73.638   6.1017   69.931   7.8442   79.316   9.7094   82.982   4.7592   88.200   5.5494 0.000000 0.000000 
1 1 1   15    0   29 o   96.081   4.9288   97.242   8.9471  103.801   11.375   86.597   14.490  100.959   5.6708   91.203   8.0633 0.000000 0.000000 
1 1 1   15    0   30 o   76.232   4.3321   62.222   6.1356   52.213   10.013   68.240   7.7640   70.580   7.2298   81.884   4.7747 0.000000 0.000000 
1 1 1   15    0   31 o   55.734   4.5595   32.889   4.9521   34.810   6.9301   30.885   7.0790   57.607   6.1383   53.862   6.7437 0.000000 0.000000 
1 1 1   15    0   32 o   21.308   6.7105   1.6470   4.5501  -8.8585   6.1088   14.738   6.8193   9.6480   6.9692   32.968   11.470 0.000000 0.000000 
1 1 1   15    0   33 o   19.149   8.3030   3.1664   5.2554   1.4604   6.1102   8.0162   10.302   15.057   9.5672   23.241   13.573 0.000000 0.000000 
1 1 1   15    0   34 o   18.434   7.1113   3.2565   4.3615   9.5888   6.3093  -2.5388   6.0359   24.695   11.534   12.173   8.3220 0.000000 0.000000 
1 1 1   15    0   35 o   32.805   8.3935   15.902   5.2462   12.532   8.5631   17.927   6.6379   27.625   13.382   37.986   10.135 0.000000 0.000000 
1 1 1   15    0   36 o   25.589   7.4690   9.9681   5.2135  -0.5074   8.3729   16.601   6.6628   15.569   10.374   35.610   10.748 0.000000 0.000000 
1 1 1   15    0   37 o   15.813   7.3634  -0.3613   5.7201   3.4157   8.6530  -3.2928   7.6233   18.241   11.496   13.384   9.2046 0.000000 0.000000 
1 1 1   15    0   38 o   16.000   7.3511   1.2410   5.5673  -2.3135   8.7505   3.6584   7.2162   14.742   10.062   17.257   10.719 0.000000 0.000000 
1 1 1   15    0   39 o   22.080   8.1718   5.7243   5.5590   15.361   8.4897  -1.5081   7.3549   30.348   13.403   13.813   9.3525 0.000000 0.000000 
1 1 1   15    0   40 o   56.101   7.0233   39.364   6.4299   26.798   9.5380   49.833   8.7054   44.345   12.439   67.858   6.5258 0.000000 0.000000 
1 1 1   15    0   41 o   15.795   7.3414   1.5377   5.6481   2.8961   8.2418   0.3348   7.7556   16.743   10.829   14.847   9.9159 0.000000 0.000000 
1 1 1   15    0   42 o   14.743   6.9916   0.1626   5.5421   0.2648   7.4245   0.0339   8.3287   14.469   9.6731   15.017   10.098 0.000000 0.000000 
1 1 1   15    0   43 o   37.769   7.8286   20.297   6.0926   9.5713   8.0293   34.854   9.3540   22.110   12.342   53.428   9.6348 0.000000 0.000000 
1 1 1   15    0   44 o   21.699   12.213   9.6276   7.9522   9.6276   7.9522   9.6276   7.9522   21.699   12.213   21.699   12.213 0.000000 0.000000 
1 1 1   15    1    0 f  101.131   2.5548  102.523   5.1601  102.523   5.1601  102.523   5.1601  101.131   2.5548  101.131   2.5548 0.000000 0.000000 
1 1 1   15    1    1 o  203.690   1.5908  415.238   6.4805  418.430   9.1561  412.035   9.1735  204.475   2.2389  202.905   2.2605 1.570129 3.181633 
1 1 1   15    1    2 o   98.362   1.8085   96.625   3.5536   91.706   4.8887  102.136   5.1747   95.714   2.5538  101.010   2.5615 -5.296059 3.617031 
1 1 1   15    1    3 o  117.651   1.7005  138.508   4.0005  136.833   5.5906  140.265   5.7269  116.923   2.3907  118.379   2.4189 -1.455788 3.400963 
1 1 1   15    1    4 o  207.161   1.7380  428.651   7.1132  423.803   9.3332  435.368   10.987  205.781   2.2677  208.540   2.6343 -2.759140 3.475932 
1 1 1   15    1    5 o  189.259   1.7419  359.345   6.5646  349.080   9.6692  368.122   8.9409  186.737   2.5890  191.782   2.3310 -5.045013 3.483743 
1 1 1   15    1    6 o  144.025   1.6535  207.609   4.7625  203.283   6.7129  211.994   6.7576  142.513   2.3552  145.536   2.3216 -3.023346 3.307082 
1 1 1   15    1    7 o  157.408   1.8045  246.157   5.5908  237.932   7.2331  258.362   8.8117  154.180   2.3457  160.635   2.7428 -6.455795 3.609001 
1 1 1   15    1    8 f   88.075   2.2920   77.203   3.9909   74.512   5.2211   80.986   6.1898   86.251   3.0267   89.899   3.4426 -3.648018 4.583945 
1 1 1   15    1    9 o  239.963   1.8730  577.941   8.9036  586.965   11.855  566.263   13.485  242.139   2.4479  237.786   2.8356 4.353424 3.746051 
1 1 1   15    1   10 o  164.941   1.7701  273.325   5.7806  265.428   8.7521  279.435   7.6987  162.805   2.6879  167.077   2.3039 -4.271835 3.540195 
1 1 1   15    1   11 o   34.846   4.7941   13.780   3.1360   17.843   4.0592   7.7636   4.9391   42.143   4.8160   27.548   8.2909 14.59518 9.588143 
1 1 1   15    1   12 f   41.871   4.5657   17.900   3.5010   17.809   4.2807   18.086   6.0841   42.091   5.0852   41.651   7.5843 0.4397926 9.131305 
1 1 1   15    1   13 o  136.040   1.9619  185.327   5.3341  184.646   7.3967  186.064   7.6995  135.783   2.7237  136.296   2.8246 -0.5129395 3.923863 
1 1 1   15    1   14 o  106.169   2.0173  112.770   4.2377  111.992   5.5900  113.821   6.4981  105.751   2.6430  106.586   3.0483 -0.8350830 4.034540 
1 1 1   15    1   15 o  130.654   2.1298  171.683   5.5430  161.389   8.0486  180.971   7.6449  126.901   3.1712  134.408   2.8439 -7.506897 4.259637 
1 1 1   15    1   16 o  154.850   1.8410  239.891   5.6981  229.372   7.9154  251.206   8.2091  151.329   2.6153  158.370   2.5918 -7.040771 3.681991 
1 1 1   15    1   17 o   97.116   1.9875   94.389   3.8566   88.776   5.3620  100.405   5.5512   94.126   2.8483  100.106   2.7726 -5.980324 3.974964 
1 1 1   15    1   18 o  211.634   1.6588  448.525   7.0211  446.639   9.9150  450.421   9.9436  211.188   2.3474  212.080   2.3443 -0.8925476 3.317561 
1 1 1   15    1   19 o   38.108   4.1679   15.026   3.0581   17.565   4.2877   12.396   4.3630   41.762   5.1336   34.454   6.5676 7.308189 8.335884 
1 1 1   15    1   20 o  145.870   1.6717  213.188   4.8755  208.096   6.9121  218.230   6.8779  144.132   2.3978  147.607   2.3298 -3.474854 3.343300 
1 1 1   15    1   21 o   72.930   2.4627   53.569   3.5738   59.835   5.0580   47.322   5.0504   77.219   3.2751   68.641   3.6788 8.578026 4.925460 
1 1 1   15    1   22 o   63.072   2.7524   39.929   3.4692   37.918   4.8053   42.119   5.0137   61.414   3.9122   64.730   3.8727 -3.316692 5.504865 
1 1 1   15    1   23 o   53.209   3.2894   28.540   3.4962   30.036   4.9303   27.027   4.9587   54.625   4.5129   51.794   4.7870 2.830425 6.578828 
1 1 1   15    1   24 o  118.536   2.0522  140.902   4.8005  141.038   7.4196  140.803   6.2958  118.557   3.1291  118.515   2.6561 0.4221344E-01 4.104419 
1 1 1   15    1   25 o   25.476   5.6602   5.6770   3.7958  -0.9895   5.6021   11.335   5.1612   18.371   8.0351   32.581   7.9744 -14.20996 11.32047 
1 1 1   15    1   26 o  140.090   1.8317  196.812   5.1310  197.730   7.3363  195.933   7.1790  140.406   2.6125  139.774   2.5681 0.6323395 3.663365 
1 1 1   15    1   27 o   67.524   2.9897   45.326   3.9939   41.749   5.2059   50.443   6.2266   64.358   4.0445   70.691   4.4041 -6.333023 5.979485 
1 1 1   15    1   28 o   98.147   2.4684   95.034   4.6498   90.512   5.7500  103.578   7.9041   94.915   3.0290  101.380   3.8983 -6.464569 4.936734 
1 1 1   15    1   29 o   26.458   5.7513   7.2979   3.3588   6.2857   4.8253   8.2492   4.6782   25.057   8.2814   27.860   7.9830 -2.803795 11.50264 
1 1 1   15    1   30 o   80.277   2.6741   65.142   4.1218   64.800   6.8537   65.336   5.1591   80.003   4.2834   80.551   3.2024 -0.5483322 5.348151 
1 1 1   15    1   31 o  102.345   2.0876  106.005   4.2523   98.641   6.1811  112.621   5.8590   98.911   3.1246  105.780   2.7694 -6.869644 4.175263 
1 1 1   15    1   32 o   65.394   2.9741   43.728   3.8079   42.095   5.9675   44.849   4.9457   64.243   4.6445   66.546   3.7160 -2.303169 5.948133 
1 1 1   15    1   33 f   55.049   3.0536   30.904   3.3619   30.583   4.7275   31.231   4.7817   54.761   4.3165   55.337   4.3205 -0.5756721 6.107301 
1 1 1   15    1   34 o   41.092   4.2952   17.425   3.4887   16.022   4.5357   19.457   5.4592   39.184   5.7876   42.999   6.3481 -3.814892 8.590354 
1 1 1   15    1   35 o   26.124   4.9773   5.6390   3.6110  -3.9951   5.1070   15.271   5.1064   14.956   6.9752   37.292   7.1020 -22.33618 9.954513 
1 1 1   15    1   36 o   16.795   5.2080  -1.5394   3.5380   2.2914   5.0615  -5.1996   4.9475   19.693   8.0634   13.896   6.5937 5.796470 10.41605 
1 1 1   15    1   37 o   30.988   5.7650   10.534   4.2043   2.6138   5.8514   18.986   6.0448   20.903   8.6318   41.072   7.6441 -20.16959 11.52999 
1 1 1   15    1   38 o   23.626   6.2889   5.7719   4.0445   5.5953   5.8089   5.9382   5.6347   23.483   8.9319   23.769   8.8556 -0.2857285 12.57777 
1 1 1   15    1   39 o   17.573   5.4927  -0.8605   3.9588  -4.3122   5.7408   2.2691   5.4664   15.452   7.2534   19.694   8.2503 -4.242301 10.98537 
1 1 1   15    1   40 o   22.194   6.2085   4.8326   4.0953   4.3364   5.9568   5.2774   5.6394   21.829   8.8165   22.559   8.7437 -0.7298222 12.41703 
1 1 1   15    1   41 o   21.691   5.9940   3.8574   4.1323   8.9025   5.8906  -1.0310   5.7984   26.314   9.1372   17.068   7.7603 9.245684 11.98794 
1 1 1   15    1   42 o   30.467   6.5889   12.482   4.4956   9.6080   6.3014   15.462   6.4157   26.840   9.4379   34.095   9.1967 -7.254381 13.17772 
1 1 1   15    1   43 o   17.216   5.6547  -2.8437   4.8920 -12.6271   8.9677   1.3012   5.8371   15.925   7.8435   18.507   8.1475 -2.582393 11.30937 
1 1 1   15    1   44 o   22.979   6.4737   6.7117   4.4893   5.7690   6.3324   7.6643   6.3654   22.078   9.0261   23.879   9.2824 -1.800653 12.94734 
1 1 1   15    2    0 o  228.320   2.3145  521.681   10.566  521.681   10.566  521.681   10.566  228.320   2.3145  228.320   2.3145 0.000000 0.000000 
1 1 1   15    2    1 o  200.004   1.7402  401.137   6.8996  394.667   10.432  406.167   9.1986  198.554   2.6271  201.453   2.2831 -2.898819 3.480498 
1 1 1   15    2    2 o  145.802   1.7447  211.485   5.0156  205.375   6.5218  220.331   7.8468  143.251   2.2764  148.354   2.6446 -5.103119 3.489415 
1 1 1   15    2    3 o  182.483   1.7086  332.541   6.1431  328.932   8.0042  337.714   9.5825  181.295   2.2075  183.671   2.6086 -2.376129 3.417297 
1 1 1   15    2    4 o  144.225   1.6401  208.169   4.7274  207.705   6.5586  208.671   6.8201  144.060   2.2764  144.391   2.3617 -0.3303223 3.280136 
1 1 1   15    2    5 o  315.540   1.9654  995.072   12.002  1004.10   19.670  989.719   15.149  316.629   3.1062  314.451   2.4088 2.177856 3.930762 
1 1 1   15    2    6 o  149.327   1.6754  223.671   4.8746  221.042   7.8102  225.349   6.2390  148.591   2.6281  150.063   2.0788 -1.472275 3.350843 
1 1 1   15    2    7 o  154.479   1.6466  238.788   5.0864  244.697   7.2569  233.083   7.1311  156.357   2.3206  152.600   2.3365 3.756760 3.293137 
1 1 1   15    2    8 o  200.260   1.6324  401.255   6.5367  390.088   9.1470  412.910   9.3448  197.413   2.3167  203.107   2.3005 -5.694214 3.264862 
1 1 1   15    2    9 o  162.811   1.9895  270.284   5.7824  254.704   10.864  276.442   6.8302  159.422   3.4074  166.200   2.0548 -6.778183 3.978994 
1 1 1   15    2   10 o  229.851   1.9245  528.384   8.8397  499.906   12.273  559.086   12.743  223.421   2.7466  236.282   2.6966 -12.86111 3.849038 
1 1 1   15    2   11 o  158.980   1.7321  251.388   5.4049  261.519   8.5814  244.726   6.9586  161.601   2.6551  156.359   2.2252 5.241745 3.464264 
1 1 1   15    2   12 o  233.665   1.7918  545.648   8.2782  539.842   10.886  553.609   12.747  232.216   2.3440  235.115   2.7108 -2.898529 3.583655 
1 1 1   15    2   13 o  126.136   1.8486  160.085   4.6198  153.232   6.9432  165.529   6.1886  123.689   2.8067  128.583   2.4064 -4.894249 3.697109 
1 1 1   15    2   14 f  161.495   1.7199  260.818   5.5136  263.572   8.3432  258.682   7.3464  162.239   2.5713  160.750   2.2850 1.489380 3.439881 
1 1 1   15    2   15 o  204.212   1.7295  416.958   6.9984  422.009   10.676  413.152   9.2670  205.277   2.6005  203.146   2.2809 2.131256 3.459027 
1 1 1   15    2   16 o  102.849   2.2766  106.244   4.4619  106.723   5.5337  105.355   7.5434  103.219   2.6806  102.479   3.6805 0.7401123 4.553148 
1 1 1   15    2   17 o  154.462   2.7175  239.027   8.3951  239.027   8.3951  ?   ?   154.462   2.7175  ?   ?       ?      ? 
1 1 1   15    2   18 o   38.492   4.5700   14.917   3.3898   11.651   4.4896   19.246   5.1698   33.311   6.9648   43.672   5.9189 -10.36125 9.140092 
1 1 1   15    2   19 o   37.749   4.3029   14.567   3.1266   11.446   4.2733   18.162   4.5866   33.051   6.6985   42.448   5.4027 -9.397041 8.605758 
1 1 1   15    2   20 o  119.461   1.8039  142.855   4.3078  147.505   6.2096  138.542   5.9810  121.333   2.5589  117.590   2.5432 3.742920 3.607720 
1 1 1   15    2   21 o   98.717   2.0027   97.539   3.9500  103.828   5.7099   91.768   5.4700  101.766   2.8054   95.668   2.8589 6.097786 4.005441 
1 1 1   15    2   22 o   69.152   2.5668   48.077   3.5397   52.814   5.0465   43.489   4.9663   72.520   3.4794   65.783   3.7747 6.737305 5.133678 
1 1 1   15    2   23 o   64.464   2.9896   41.815   3.8317   41.622   5.7314   41.971   5.1524   64.309   4.4562   64.619   3.9867 -0.3103790 5.979258 
1 1 1   15    2   24 o  107.607   1.9779  116.146   4.2533  116.884   5.9058  115.351   6.1305  107.969   2.7350  107.246   2.8581 0.7234573 3.955877 
1 1 1   15    2   25 o   80.979   2.7394   65.979   4.4337   69.449   6.3375   62.654   6.2051   83.071   3.8145   78.887   3.9329 4.184372 5.478884 
1 1 1   15    2   26 o  118.012   2.4884  139.347   5.3837  138.329   6.4260  141.746   9.8608  117.419   2.7363  118.605   4.1570 -1.185913 4.976749 
1 1 1   15    2   27 o  119.109   2.1605  142.564   5.1446  144.518   7.2020  140.528   7.3513  119.952   3.0020  118.266   3.1079 1.686378 4.321060 
1 1 1   15    2   28 o   78.690   2.5182   62.268   3.9431   61.769   5.3062   62.884   5.8927   78.363   3.3857   79.017   3.7287 -0.6544342 5.036471 
1 1 1   15    2   29 o   33.464   5.1586   11.943   3.4393   8.8001   4.9310   14.921   4.7994   28.729   8.1843   38.200   6.2819 -9.471432 10.31729 
1 1 1   15    2   30 o   69.907   2.8705   48.574   3.9406   53.785   6.3144   45.249   5.0431   72.871   4.3326   66.943   3.7667 5.927834 5.741068 
1 1 1   15    2   31 o   54.213   3.1949   29.796   3.4541   33.172   5.0378   26.801   4.7449   57.123   4.4096   51.304   4.6243 5.818840 6.389769 
1 1 1   15    2   32 o   34.731   5.1947   12.388   3.4272   16.764   5.6570   9.8509   4.3078   39.376   7.4543   30.085   7.2370 9.290649 10.38941 
1 1 1   15    2   33 o   31.987   4.9372   10.997   3.1758   15.171   4.5918   7.1696   4.3970   38.219   6.0073   25.756   7.8369 12.46302 9.874451 
1 1 1   15    2   34 o   18.317   5.2899   1.7503   3.0715   1.3365   4.3252   2.1713   4.3625   17.837   7.3968   18.798   7.5644 -0.9610310 10.57980 
1 1 1   15    2   35 o   21.293   6.0975   2.2787   3.9896   0.3348   5.0580   5.4795   6.4904   17.997   7.7507   24.588   9.4153 -6.590876 12.19509 
1 1 1   15    2   36 o   30.244   5.6297   10.232   3.5680   6.7331   4.8589   14.326   5.2562   24.835   8.3102   35.652   7.5970 -10.81650 11.25937 
1 1 1   15    2   37 o   36.186   5.7320   14.540   4.2615   8.4589   5.7204   22.123   6.3882   27.255   9.0168   45.116   7.0797 -17.86082 11.46409 
1 1 1   15    2   38 o   20.337   5.9040   2.8344   3.8553   3.2945   5.4553   2.3753   5.4491   20.776   8.4181   19.898   8.2802 0.8776894 11.80792 
1 1 1   15    2   39 o   37.025   5.7197   16.589   4.2631   22.034   5.8973   10.629   6.1698   44.727   6.5925   29.322   9.3488 15.40508 11.43943 
1 1 1   15    2   40 o   13.257   6.4029   0.0000   0.0000  ?   ?   -6.4526   5.1239  ?   ?    13.257   6.4029      ?      ? 
1 1 1   15    2   41 o   22.545   6.1249   5.3173   4.0488   2.3076   5.6925   8.3987   5.7599   19.396   8.2836   25.695   9.0244 -6.299179 12.24981 
1 1 1   15    2   42 o   19.935   6.3263   1.1550   5.0717  -0.1898   8.8346   1.8161   6.1940   20.499   9.4077   19.370   8.4607 1.129068 12.65265 
1 1 1   15    2   43 o   21.454   6.3073   4.4479   4.4775   3.7297   6.2992   5.1814   6.3656   20.809   8.7931   22.100   9.0448 -1.291586 12.61459 
1 1 1   15    2   44 o   32.329   6.3048   14.911   4.4601   10.061   6.5037   19.217   6.1280   26.319   9.5543   38.338   8.2291 -12.01890 12.60967 
1 1 1   15    3    0 o   76.309   3.6402   58.688   5.5287   58.688   5.5287   58.688   5.5287   76.309   3.6402   76.309   3.6402 0.000000 0.000000 
1 1 1   15    3    1 o  180.934   1.7178  326.535   6.1336  320.864   8.0129  334.561   9.5319  179.056   2.2375  182.812   2.6070 -3.756042 3.435579 
1 1 1   15    3    2 o  212.905   1.7395  454.748   7.3263  460.940   9.7082  446.557   11.166  214.608   2.2618  211.202   2.6434 3.406189 3.479030 
1 1 1   15    3    3 o   96.937   1.8486   94.075   3.5837   93.551   5.0899   94.590   5.0466   96.668   2.6326   97.205   2.5958 -0.5369339 3.697193 
1 1 1   15    3    4 o  204.512   1.6725  417.437   6.6304  423.432   10.838  413.852   8.3822  205.660   2.6348  203.364   2.0609 2.296082 3.345067 
1 1 1   15    3    5 f   74.994   2.3234   57.334   3.3644   52.252   5.3896   60.578   4.3065   72.204   3.7322   77.784   2.7682 -5.579994 4.646765 
1 1 1   15    3    6 f   64.670   2.5310   41.593   3.2422   44.125   4.9986   39.754   4.2599   66.349   3.7669   62.991   3.3814 3.358063 5.061931 
1 1 1   15    3    7 o  115.407   1.9019  133.568   4.3620  131.379   6.5185  135.343   5.8699  114.541   2.8455  116.273   2.5242 -1.732124 3.803711 
1 1 1   15    3    8 o  120.903   1.7004  146.398   4.1021  145.266   5.9981  147.394   5.6226  120.459   2.4897  121.347   2.3167 -0.8883667 3.400842 
1 1 1   15    3    9 o   23.541   5.4427   5.3998   2.8889   4.9203   4.8438   5.6645   3.5991   23.505   8.2737   23.576   7.0738 -0.7135963E-01 10.88540 
1 1 1   15    3   10 o   87.747   2.2267   77.933   3.8054   73.503   6.0243   80.875   4.9087   85.629   3.5177   89.864   2.7312 -4.235275 4.453471 
1 1 1   15    3   11 f  223.345   1.7832  498.661   7.8531  504.259   12.203  494.704   10.260  224.390   2.7192  222.300   2.3076 2.089783 3.566409 
1 1 1   15    3   12 o  128.797   1.6938  165.372   4.2662  169.408   6.8257  162.784   5.4652  130.067   2.6239  127.528   2.1428 2.538727 3.387695 
1 1 1   15    3   13 o  206.233   1.7635  425.608   7.1990  427.562   11.010  424.149   9.5149  206.628   2.6642  205.838   2.3113 0.7901459 3.526982 
1 1 1   15    3   14 o   75.677   2.3157   58.145   3.4593   50.277   5.0727   64.984   4.7297   70.812   3.5818   80.541   2.9362 -9.728851 4.631459 
1 1 1   15    3   15 o   28.671   5.2397   8.8461   3.1497   5.2558   4.7215   11.725   4.2279   23.817   8.1890   33.525   6.5389 -9.707981 10.47937 
1 1 1   15    3   16 o   91.793   2.0075   84.422   3.6849   84.440   5.1666   84.403   5.2570   91.804   2.8139   91.781   2.8639 0.2284241E-01 4.014953 
1 1 1   15    3   17 o   77.435   2.3878   59.538   3.6793   53.804   4.9196   66.816   5.5427   73.247   3.3583   81.622   3.3953 -8.375412 4.775561 
1 1 1   15    3   18 o  115.648   1.8399  133.986   4.2551  131.708   6.0110  136.274   6.0244  114.661   2.6212  116.635   2.5826 -1.973618 3.679722 
1 1 1   15    3   19 o   95.875   2.3789   92.445   4.5479   96.212   6.2779   88.286   6.5974   97.949   3.2047   93.800   3.5167 4.148064 4.757885 
1 1 1   15    3   20 o  104.239   2.1359  107.366   4.3820  100.627   5.6407  117.624   6.9589  100.193   2.8149  108.285   3.2132 -8.092491 4.271859 
1 1 1   15    3   21 o   83.185   2.2297   69.385   3.7056   68.606   5.1115   70.248   5.3797   82.699   3.0904   83.672   3.2148 -0.9731903 4.459318 
1 1 1   15    3   22 o  126.988   1.8117  161.595   4.6008  158.553   6.4553  164.736   6.5589  125.773   2.5662  128.203   2.5580 -2.429619 3.623398 
1 1 1   15    3   23 o   88.160   2.3768   77.616   4.1445   75.507   5.4378   80.539   6.4021   86.759   3.1338   89.561   3.5742 -2.801910 4.753510 
1 1 1   15    3   24 o  138.707   1.7785  192.915   4.9319  197.794   6.9481  187.961   7.0016  140.481   2.4730  136.934   2.5566 3.546936 3.556908 
1 1 1   15    3   25 o   91.745   2.8456   86.274   5.0634   91.843   6.5439   77.965   7.9932   95.590   3.4229   87.900   4.5467 7.689354 5.691130 
1 1 1   15    3   26 o   29.620   5.5807   9.3527   3.4056   7.5049   4.8687   11.123   4.7656   26.916   8.2581   32.323   7.5087 -5.406773 11.16138 
1 1 1   15    3   27 f   31.495   5.3208   10.863   3.3812   7.1693   4.9790   14.024   4.6063   26.451   8.3947   36.538   6.5400 -10.08623 10.64153 
1 1 1   15    3   28 o   44.071   3.9681   19.741   3.4947   19.769   4.8465   19.710   5.0438   44.119   5.4925   44.023   5.7286 0.9513855E-01 7.936287 
1 1 1   15    3   29 o   52.633   3.5903   27.058   3.7022   33.826   6.0180   22.936   4.6960   57.709   5.2141   47.558   4.9371 10.15064 7.180672 
1 1 1   15    3   30 o   16.423   5.1330  -1.8490   3.3661  -3.9913   4.5291   0.7945   5.0311   14.078   6.5671   18.767   7.8908 -4.688240 10.26608 
1 1 1   15    3   31 o   84.850   2.2341   72.647   3.7896   70.779   5.3879   74.477   5.3312   83.757   3.2164   85.943   3.1016 -2.186752 4.468224 
1 1 1   15    3   32 o   21.640   5.1930   3.2730   3.1287   8.5071   4.5177  -1.5511   4.3372   27.934   7.7943   15.345   6.8643 12.58943 10.38601 
1 1 1   15    3   33 o   61.957   3.4531   36.790   4.0126   46.985   7.3550   32.470   4.7879   67.476   5.4501   56.438   4.2417 11.03720 6.906188 
1 1 1   15    3   34 f   43.804   3.9915   19.703   3.4630   16.396   4.6127   23.973   5.2423   39.599   5.8242   48.009   5.4596 -8.410057 7.983028 
1 1 1   15    3   35 o   94.586   2.4254   90.877   4.5849   92.684   6.6323   89.222   6.3453   95.467   3.4736   93.706   3.3858 1.760735 4.850714 
1 1 1   15    3   36 o   30.876   6.4983   10.674   4.1221   9.6199   5.0348   12.817   7.1790   28.985   8.2742   32.768   10.023 -3.783880 12.99665 
1 1 1   15    3   37 f   48.947   4.4033   25.608   4.3006   25.750   5.9011   25.448   6.2807   49.206   5.9964   48.689   6.4498 0.5170364 8.806665 
1 1 1   15    3   38 o   25.871   6.2537   7.4966   3.9359   10.073   5.8490   5.3645   5.3208   28.858   9.0916   22.883   8.5895 5.974941 12.50744 
1 1 1   15    3   39 o   36.050   5.6748   15.321   3.9979   17.956   5.8096   12.950   5.5102   39.305   7.6639   32.796   8.3712 6.509262 11.34953 
1 1 1   15    3   40 o   22.482   6.1457   5.1373   4.0173   6.9960   5.5442   3.0826   5.8292   24.437   8.8263   20.527   8.5543 3.909979 12.29149 
1 1 1   15    3   41 o   21.898   6.3160   4.2283   4.7191  -1.6265   7.7156   7.7274   5.9648   18.897   8.7204   24.899   9.1390 -6.002077 12.63195 
1 1 1   15    3   42 o   14.290   4.8774  -8.0129   4.2179  -2.1732   6.2104 -13.0128   5.7465   16.795   7.7782   11.786   5.8869 5.008235 9.754832 
1 1 1   15    3   43 o   19.670   5.9405   2.6870   4.1239   3.8021   6.1366   1.7686   5.5687   20.755   8.7202   18.584   8.0695 2.171015 11.88102 
1 1 1   15    3   44 o   16.153   5.3357  -2.0461   4.2455  -2.4324   5.7527  -1.5840   6.2916   15.603   7.3129   16.704   7.7717 -1.100908 10.67139 
1 1 1   15    4    0 o  341.134   3.2496  1165.02   22.166  1165.02   22.166  1165.02   22.166  341.134   3.2496  341.134   3.2496 0.000000 0.000000 
1 1 1   15    4    1 o   50.387   3.1939   25.897   3.1476   23.090   4.8321   27.965   4.1484   47.956   5.0381   52.818   3.9271 -4.862110 6.387812 
1 1 1   15    4    2 o  216.032   1.6196  467.089   6.9977  467.620   9.9068  466.560   9.8856  216.155   2.2916  215.910   2.2893 0.2449493 3.239181 
1 1 1   15    4    3 o   44.054   3.1898   19.633   2.7869   17.434   4.0458   21.619   3.8444   41.675   4.8540   46.433   4.1397 -4.757656 6.379519 
1 1 1   15    4    4 o   99.835   1.9474  100.017   3.8028   98.703   6.0247  100.887   4.9029   99.276   3.0343  100.394   2.4418 -1.118797 3.894845 
1 1 1   15    4    5 o   87.431   2.0411   76.037   3.5087   79.262   5.5423   73.879   4.5326   88.959   3.1151   85.904   2.6382 3.054649 4.082124 
1 1 1   15    4    6 o   40.607   4.0911   16.590   3.3208   16.113   4.7204   17.058   4.6727   40.024   5.8969   41.190   5.6722 -1.165939 8.182118 
1 1 1   15    4    7 o  148.859   1.7536  221.685   5.1710  222.878   7.8861  220.786   6.8489  149.199   2.6428  148.519   2.3057 0.6800995 3.507256 
1 1 1   15    4    8 o  137.742   1.7058  191.660   4.5195  183.469   7.4144  196.503   5.7011  135.357   2.7388  140.126   2.0343 -4.768692 3.411673 
1 1 1   15    4    9 o   27.999   5.1045   8.5814   3.0328   4.3326   4.7077   11.596   3.9654   22.594   8.1359   33.405   6.1670 -10.81164 10.20908 
1 1 1   15    4   10 o  190.344   1.8357  362.852   6.9869  354.871   9.8899  370.806   9.8721  188.251   2.6268  192.437   2.5650 -4.186218 3.671427 
1 1 1   15    4   11 o   74.928   2.4528   56.423   3.6314   55.321   5.5566   57.244   4.7977   74.274   3.7406   75.583   3.1738 -1.309349 4.905648 
1 1 1   15    4   12 o   54.991   3.1209   29.689   3.3774   34.077   5.3924   26.856   4.3324   58.250   4.6287   51.732   4.1874 6.518379 6.241712 
1 1 1   15    4   13 o  137.320   1.8408  187.760   4.9518  194.019   7.8980  183.706   6.3562  139.178   2.8374  135.463   2.3461 3.714691 3.681690 
1 1 1   15    4   14 o   58.153   4.1430   33.964   3.8713   34.223   8.6090   33.899   4.3342   58.167   7.4002   58.138   3.7275 0.2923965E-01 8.285965 
1 1 1   15    4   15 o  154.201   1.6321  237.717   5.0294  229.242   6.9466  247.055   7.2912  151.317   2.2954  157.084   2.3208 -5.766937 3.264173 
1 1 1   15    4   16 o  112.578   1.8051  126.901   4.0623  121.287   5.6945  132.719   5.7968  110.041   2.5874  115.115   2.5178 -5.074036 3.610298 
1 1 1   15    4   17 o  167.630   1.7373  282.230   5.7946  290.329   7.8747  272.667   8.5574  170.275   2.3123  164.985   2.5934 5.289688 3.474556 
1 1 1   15    4   18 o   62.074   2.7192   38.709   3.3700   38.181   4.8937   39.184   4.6475   61.663   3.9681   62.484   3.7190 -0.8206558 5.438444 
1 1 1   15    4   19 o  161.449   1.6618  261.057   5.3647  269.009   7.6178  253.234   7.5562  163.891   2.3240  159.007   2.3761 4.883545 3.323684 
1 1 1   15    4   20 f   69.504   2.8056   49.066   3.8299   45.458   5.8798   51.725   5.0475   67.225   4.3733   71.783   3.5158 -4.558533 5.611274 
1 1 1   15    4   21 o   20.211   5.7516   1.9076   3.6133   3.2595   4.7902   0.1231   5.5036   21.250   8.1026   19.173   8.1653 2.076702 11.50322 
1 1 1   15    4   22 o   49.835   3.8926   24.861   3.8246   23.770   4.9593   26.462   6.0078   48.535   5.1090   51.135   5.8744 -2.600235 7.785240 
1 1 1   15    4   23 o  154.119   2.2562  239.137   6.4073  240.480   7.7014  236.118   11.548  154.922   2.4856  153.316   3.7662 1.605896 4.512470 
1 1 1   15    4   24 o   30.403   6.2632   9.1881   3.8710   7.9060   4.7387   11.760   6.7111   27.520   8.0833   33.286   9.5692 -5.766897 12.52634 
1 1 1   15    4   25 o  168.167   1.8145  281.776   6.0527  270.138   7.9930  297.420   9.2673  164.147   2.4347  172.187   2.6910 -8.040329 3.628996 
1 1 1   15    4   26 o   16.970   5.1136  -1.0139   3.2601  -4.6264   4.6550   2.4636   4.5672   14.022   6.5732   19.918   7.8352 -5.895606 10.22726 
1 1 1   15    4   27 o  117.222   2.3045  138.815   5.0572  136.166   8.8344  140.107   6.1677  116.276   3.7989  118.168   2.6097 -1.891693 4.608915 
1 1 1   15    4   28 o   59.030   3.3801   35.353   3.9656   34.382   5.9019   36.153   5.3544   58.246   5.0664   59.814   4.4759 -1.567841 6.760292 
1 1 1   15    4   29 o   25.587   5.4074   6.7007   3.1639   9.7648   4.4096   3.4494   4.5423   30.182   7.3607   20.992   7.9235 9.190226 10.81486 
1 1 1   15    4   30 o   17.403   5.0239  -1.0053   3.2049  -6.4457   4.5438   4.3808   4.5210   12.725   6.1173   22.081   7.9709 -9.356621 10.04771 
1 1 1   15    4   31 o   59.558   2.8888   36.007   3.4352   38.681   4.8862   33.394   4.8303   61.773   3.9550   57.344   4.2117 4.428616 5.777615 
1 1 1   15    4   32 o   18.604   5.2822   1.2548   3.1451   4.1943   4.5874  -1.3522   4.3202   21.742   8.0113   15.467   6.8866 6.275269 10.56439 
1 1 1   15    4   33 o   52.206   3.2017   27.873   3.3384   29.716   4.7444   26.066   4.6983   53.949   4.3972   50.464   4.6551 3.484554 6.403494 
1 1 1   15    4   34 o   23.886   5.6431   5.5545   3.2523   3.1767   4.3021   8.7258   4.9683   19.862   7.6496   27.910   8.2983 -8.048460 11.28617 
1 1 1   15    4   35 o   50.124   4.6695   28.516   4.1686   21.952   6.8952   32.296   5.2332   44.291   8.0839   55.957   4.6762 -11.66553 9.338978 
1 1 1   15    4   36 o   63.437   3.2214   41.679   4.0751   38.753   5.8272   44.478   5.7009   61.158   4.7640   65.716   4.3375 -4.557983 6.442805 
1 1 1   15    4   37 o   21.392   5.9718   3.5773   3.6999   4.9881   5.9413   2.6835   4.7288   23.219   8.9798   19.566   7.8747 3.652782 11.94356 
1 1 1   15    4   38 f   54.892   5.0709   32.694   5.2911   30.814   6.4797   36.455   9.1661   53.380   6.0694   56.405   8.1253 -3.024124 10.14189 
1 1 1   15    4   39 o   30.195   6.3008   11.106   4.0740   12.876   5.9778   9.5705   5.5673   32.333   8.9472   28.057   8.8739 4.276104 12.60155 
1 1 1   15    4   40 o   19.512   6.0615   1.1587   4.4067   1.1377   7.4111   1.1702   5.4808   20.539   9.0946   18.486   8.0158 2.053181 12.12292 
1 1 1   15    4   41 o   20.026   5.9767   2.9401   4.1114   2.2681   5.8117   3.6133   5.8172   19.441   8.3385   20.612   8.5648 -1.170338 11.95349 
1 1 1   15    4   42 o   20.034   6.0233   2.9437   4.2226   2.4705   6.1765   3.3589   5.7859   19.831   8.5529   20.238   8.4835 -0.4070129 12.04664 
1 1 1   15    4   43 o   21.162   6.1101   4.2549   4.1588   6.5122   5.9926   2.1575   5.7763   23.226   9.0111   19.098   8.2543 4.128246 12.22017 
1 1 1   15    4   44 o   35.050   6.1679   16.864   4.4294   22.548   6.5211   11.995   6.0354   41.475   8.1520   28.625   9.2585 12.84990 12.33587 
1 1 1   15    5    0 o  222.094   2.3048  493.625   10.235  493.625   10.235  493.625   10.235  222.094   2.3048  222.094   2.3048 0.000000 0.000000 
1 1 1   15    5    1 o  131.778   1.7869  172.489   4.6620  182.960   7.2027  164.940   6.1160  135.186   2.6640  128.370   2.3822 6.815277 3.573742 
1 1 1   15    5    2 o  155.342   1.7433  242.400   5.3661  234.889   8.0918  248.296   7.1693  153.175   2.6414  157.508   2.2759 -4.333664 3.486598 
1 1 1   15    5    3 o   82.301   2.1617   68.417   3.4256   65.642   5.6094   70.068   4.3260   80.941   3.4651   83.661   2.5855 -2.720116 4.323400 
1 1 1   15    5    4 o   39.358   4.9007   16.306   3.6706   18.375   4.8689   13.582   5.5869   42.752   5.6944   35.965   7.9776 6.786243 9.801446 
1 1 1   15    5    5 o   71.979   2.5388   51.877   3.6262   52.279   5.4921   51.567   4.8282   72.216   3.8025   71.742   3.3650 0.4743881 5.077607 
1 1 1   15    5    6 o  143.370   1.7699  206.236   5.0466  201.145   7.4953  210.457   6.8255  141.739   2.6440  145.002   2.3536 -3.262283 3.539829 
1 1 1   15    5    7 o  212.767   1.6428  455.147   6.6110  446.935   11.326  459.390   8.1418  211.271   2.6805  214.264   1.9000 -2.992996 3.285571 
1 1 1   15    5    8 o   66.034   2.6941   44.588   3.0728   42.006   6.0737   45.477   3.5623   64.677   4.6955   67.392   2.6430 -2.715141 5.388209 
1 1 1   15    5    9 o   18.766   5.0031  -1.0115   2.9393   6.7203   4.9118  -5.3250   3.6687   26.033   8.3456   11.499   5.5205 14.53410 10.00621 
1 1 1   15    5   10 f  227.313   1.7252  515.485   7.5674  524.310   12.516  510.400   9.5008  228.806   2.7350  225.820   2.1036 2.986389 3.450444 
1 1 1   15    5   11 o  137.773   1.7034  191.878   4.5434  182.444   7.3243  197.779   5.7926  134.972   2.7133  140.574   2.0603 -5.602081 3.406874 
1 1 1   15    5   12 o  228.288   1.7439  524.665   7.6873  510.593   12.552  533.111   9.7242  225.788   2.7797  230.789   2.1067 -5.001190 3.487826 
1 1 1   15    5   13 o   23.619   5.2405   5.8137   3.0165  -0.1396   5.6154   8.2284   3.5764   19.226   8.2196   28.012   6.5030 -8.786779 10.48097 
1 1 1   15    5   14 o  190.655   1.9067  365.454   7.0040  358.815   11.524  369.343   8.8202  189.236   3.0448  192.074   2.2960 -2.838531 3.813458 
1 1 1   15    5   15 o   69.739   2.6873   49.878   3.6272   43.981   5.7125   53.861   4.6951   66.175   4.3162   73.303   3.2026 -7.127892 5.374529 
1 1 1   15    5   16 o   81.403   2.3850   66.744   3.8048   64.934   5.9694   67.983   4.9379   80.445   3.7102   82.360   2.9977 -1.915474 4.769912 
1 1 1   15    5   17 o   62.182   3.0959   38.607   3.8316   41.314   5.7726   36.475   5.1227   64.110   4.5021   60.254   4.2509 3.855152 6.191879 
1 1 1   15    5   18 f  103.373   2.1325  108.283   4.3478   98.766   6.5432  115.808   5.8179   99.237   3.2967  107.509   2.7058 -8.271957 4.264944 
1 1 1   15    5   19 o  149.667   1.6959  224.335   5.0754  230.628   7.2250  218.204   7.1312  151.741   2.3807  147.593   2.4158 4.147339 3.391750 
1 1 1   15    5   20 o  125.168   1.8008  156.679   4.5030  147.207   6.2233  167.087   6.5237  121.203   2.5673  129.133   2.5260 -7.929573 3.601594 
1 1 1   15    5   21 o  122.758   1.9923  152.030   4.8348  157.915   6.4419  144.439   7.3160  125.524   2.5660  119.993   3.0485 5.530769 3.984683 
1 1 1   15    5   22 o   67.522   2.8950   45.151   3.8730   40.923   5.0716   51.066   5.9990   63.799   3.9747   71.245   4.2101 -7.445389 5.789921 
1 1 1   15    5   23 o  149.122   1.8601  223.472   5.4597  219.377   8.4716  226.381   7.1403  147.920   2.8636  150.324   2.3750 -2.404297 3.720289 
1 1 1   15    5   24 o   56.530   4.0724   31.502   4.2709   30.096   5.1049   34.783   7.7972   54.615   4.6735   58.444   6.6706 -3.829601 8.144841 
1 1 1   15    5   25 o  154.400   1.7512  238.963   5.4066  231.902   7.5851  246.256   7.7085  152.079   2.4938  156.721   2.4593 -4.641983 3.502476 
1 1 1   15    5   26 o  145.919   1.9225  215.171   5.5401  203.054   8.3955  224.517   7.3735  142.209   2.9518  149.628   2.4639 -7.418793 3.845022 
1 1 1   15    5   27 o   70.028   2.8929   49.698   4.0300   44.888   5.7889   54.222   5.6138   66.687   4.3403   73.369   3.8257 -6.682121 5.785743 
1 1 1   15    5   28 o   53.445   3.3801   28.827   3.6069   27.507   4.9283   30.350   5.2931   52.138   4.7261   54.752   4.8337 -2.613110 6.760292 
1 1 1   15    5   29 o   22.836   5.4043   4.0522   3.2496   8.8527   4.7589  -0.1418   4.4481   28.754   7.9920   16.918   7.2768 11.83610 10.80853 
1 1 1   15    5   30 o   63.112   2.7521   40.394   3.4634   42.314   4.7955   38.301   5.0072   64.717   3.7050   61.507   4.0704 3.209953 5.504104 
1 1 1   15    5   31 o   19.605   5.3400   2.1251   3.1576   5.2502   4.4928  -0.9253   4.4388   23.119   7.9844   16.092   7.0929 7.027544 10.67990 
1 1 1   15    5   32 o   79.403   2.2830   63.697   3.6251   65.000   5.1411   62.410   5.1125   80.216   3.2045   78.590   3.2526 1.626366 4.565990 
1 1 1   15    5   33 o   25.544   5.4798   7.0012   3.0616   8.2603   4.4297   5.8497   4.2363   27.423   7.7397   23.664   7.7595 3.758474 10.95960 
1 1 1   15    5   34 o   65.521   2.8262   43.828   3.6926   43.148   5.0167   44.632   5.4551   65.016   3.8581   66.026   4.1310 -1.010307 5.652483 
1 1 1   15    5   35 o   24.695   5.5948   5.8134   3.5754   0.5533   5.0464   11.116   5.0665   18.112   7.7692   31.278   8.0527 -13.16644 11.18959 
1 1 1   15    5   36 o   49.897   4.9237   27.178   4.8201   23.864   7.2253   29.835   6.4702   46.701   7.7357   53.092   6.0934 -6.391014 9.847320 
1 1 1   15    5   37 o   58.790   3.8772   36.566   4.5500   34.903   6.5256   38.139   6.3474   57.368   5.6875   60.211   5.2709 -2.843163 7.754360 
1 1 1   15    5   38 o   21.073   5.9208   2.8570   3.9953   7.0063   5.7054  -1.1355   5.5965   24.940   8.9591   17.205   7.7433 7.735704 11.84162 
1 1 1   15    5   39 o   20.615   6.5078  -0.0936   5.4408  -1.8986   7.2199   2.2787   8.2770   18.804   8.5789   22.426   9.7881 -3.621973 13.01555 
1 1 1   15    5   40 o   25.626   6.4887   8.0180   4.2336   8.8595   5.9762   7.1704   5.9982   26.603   9.2067   24.650   9.1461 1.952925 12.97746 
1 1 1   15    5   41 o   22.535   6.2324   5.3366   4.1712   2.8843   5.7730   8.0153   6.0336   19.902   8.4144   25.167   9.1960 -5.264875 12.46474 
1 1 1   15    5   42 f   18.165   5.7186   0.4050   4.2457   1.9644   5.8434  -1.3388   6.1792   19.110   8.2815   17.221   7.8883 1.889637 11.43714 
1 1 1   15    5   43 o   18.901   5.7972   0.5100   4.3010  -4.1315   5.9183   5.7048   6.2611   15.280   7.2319   22.522   9.0626 -7.242188 11.59446 
1 1 1   15    5   44 o   32.690   5.8117   15.182   4.4996   6.3845   6.5142   23.209   6.2227   22.171   9.1245   43.210   7.2005 -21.03884 11.62340 
1 1 1   15    6    0 o  121.473   2.4181  147.801   5.8695  147.801   5.8695  147.801   5.8695  121.473   2.4181  121.473   2.4181 0.000000 0.000000 
1 1 1   15    6    1 o  264.399   1.7378  699.741   9.1891  698.037   12.925  701.482   13.066  264.075   2.4473  264.723   2.4679 -0.6486206 3.475618 
1 1 1   15    6    2 f  202.810   2.1018  414.210   8.3523  423.918   10.849  400.084   13.087  205.775   2.6362  199.845   3.2742 5.930344 4.203578 
1 1 1   15    6    3 o  198.160   1.8609  392.473   7.3680  378.580   10.150  407.948   10.712  194.461   2.6098  201.859   2.6534 -7.397690 3.721792 
1 1 1   15    6    4 o  212.454   1.6789  452.002   6.9152  450.976   11.252  452.624   8.7659  212.236   2.6509  212.673   2.0609 -0.4374847 3.357745 
1 1 1   15    6    5 f  296.117   1.8995  880.977   10.950  864.595   17.550  891.420   14.012  293.811   2.9866  298.423   2.3478 -4.611694 3.798938 
1 1 1   15    6    6 o  175.367   1.6491  309.540   5.6273  300.312   9.0039  315.455   7.2086  173.189   2.5994  177.544   2.0301 -4.355179 3.298224 
1 1 1   15    6    7 o   72.430   2.4302   49.112   3.1257   60.204   6.2902   45.475   3.6019   77.471   4.0597   67.390   2.6724 10.08065 4.860354 
1 1 1   15    6    8 o  217.108   1.9355  473.307   7.9907  467.967   13.562  476.148   9.8897  216.118   3.1376  218.099   2.2673 -1.980957 3.871041 
1 1 1   15    6    9 o  189.239   1.8392  360.590   6.4133  353.448   11.540  363.782   7.7143  187.825   3.0721  190.653   2.0231 -2.827759 3.678397 
1 1 1   15    6   10 o   79.290   2.2275   63.285   3.2932   62.188   5.8019   63.807   4.0000   78.751   3.6837   79.829   2.5054 -1.077171 4.454960 
1 1 1   15    6   11 o   48.231   3.3503   24.043   3.0169   21.396   5.1553   25.422   3.7206   46.111   5.5901   50.351   3.6946 -4.240742 6.700682 
1 1 1   15    6   12 o   95.478   2.0011   90.772   3.6718   93.230   6.1455   89.407   4.5789   96.457   3.1856   94.500   2.4227 1.957680 4.002203 
1 1 1   15    6   13 o   66.135   2.8632   45.726   3.4498   39.256   6.0989   48.770   4.1833   62.500   4.8791   69.771   2.9979 -7.270405 5.726497 
1 1 1   15    6   14 o  189.890   1.9592  359.125   6.5912  365.659   12.785  356.761   7.6921  190.985   3.3472  188.794   2.0372 2.190857 3.918391 
1 1 1   15    6   15 o   80.038   2.1737   64.233   3.4773   63.281   4.9852   65.136   4.8529   79.456   3.1371   80.620   3.0097 -1.164070 4.347388 
1 1 1   15    6   16 o  169.034   1.6241  286.138   5.4895  284.349   7.8305  287.867   7.6978  168.512   2.3234  169.557   2.2700 -1.044342 3.248235 
1 1 1   15    6   17 o  116.771   1.9096  135.815   4.4372  129.179   5.9304  144.255   6.6879  113.557   2.6112  119.985   2.7870 -6.428909 3.819102 
1 1 1   15    6   18 o   45.354   3.6020   20.701   3.2383   24.566   4.6930   17.189   4.4740   49.412   4.7488   41.295   5.4172 8.117413 7.203954 
1 1 1   15    6   19 f  196.123   1.9276  385.050   7.5564  398.281   10.924  372.910   10.464  199.348   2.7399  192.898   2.7122 6.449661 3.855283 
1 1 1   15    6   20 o   43.256   5.5236   18.118   4.5475   14.093   5.6516   25.507   7.6586   36.478   7.9667   50.035   7.6532 -13.55750 11.04712 
1 1 1   15    6   21 o  104.803   2.1650  110.199   4.4992  110.159   6.8223  110.230   5.9852  104.764   3.2560  104.843   2.8544 -0.7837677E-01 4.330032 
1 1 1   15    6   22 o   87.314   2.2284   76.325   3.8872   80.457   5.6541   72.621   5.3529   89.550   3.1569   85.079   3.1458 4.471657 4.456759 
1 1 1   15    6   23 o  126.203   1.8672  159.637   4.7127  161.566   6.6831  157.729   6.6466  126.962   2.6319  125.444   2.6493 1.518295 3.734382 
1 1 1   15    6   24 o   62.603   3.2979   39.760   4.1076   36.314   5.9303   42.938   5.6949   59.946   4.9464   65.259   4.3633 -5.313610 6.595819 
1 1 1   15    6   25 o  154.104   2.3633  237.768   7.1424  242.974   11.322  234.327   9.2053  155.431   3.6420  152.778   3.0127 2.653091 4.726570 
1 1 1   15    6   26 f   91.663   2.4422   84.414   4.3699   84.111   5.5971   84.887   6.9937   91.509   3.0582   91.818   3.8085 -0.3090744 4.884377 
1 1 1   15    6   27 o   55.261   3.2669   30.489   3.5795   33.705   5.5197   28.154   4.7024   57.725   4.7810   52.798   4.4532 4.927067 6.533711 
1 1 1   15    6   28 o   46.434   3.8589   22.041   3.5613   23.865   4.9209   20.035   5.1605   48.514   5.0716   44.354   5.8174 4.159470 7.717739 
1 1 1   15    6   29 o   27.655   5.5941   8.1305   3.3446   10.461   4.6630   5.6610   4.7998   31.185   7.5470   24.125   8.2595 7.059713 11.18824 
1 1 1   15    6   30 o   34.564   4.6563   12.588   3.1454   14.235   4.4777   10.983   4.4194   37.205   6.0177   31.923   7.1072 5.282074 9.312613 
1 1 1   15    6   31 o   33.434   4.8980   12.004   3.2256   14.901   4.5550   9.0899   4.5685   37.995   5.9941   28.873   7.7482 9.122643 9.796092 
1 1 1   15    6   32 o   32.724   4.9482   11.655   3.1469   9.9778   4.4364   13.352   4.4643   30.180   7.3973   35.267   6.5742 -5.086700 9.896433 
1 1 1   15    6   33 o   42.424   3.8651   18.711   3.2389   15.310   4.5463   22.217   4.6156   38.364   5.9252   46.483   4.9648 -8.119095 7.730267 
1 1 1   15    6   34 o   20.268   5.6476   2.9218   3.4668   4.6789   4.3722  -0.0535   5.6895   21.893   7.8449   18.644   8.1265 3.248486 11.29529 
1 1 1   15    6   35 o   76.444   2.9011   59.785   4.3923   58.632   5.7975   61.338   6.7295   75.709   3.8288   77.180   4.3596 -1.471146 5.802243 
1 1 1   15    6   36 o   23.389   6.0570   5.4149   3.7436   3.8475   5.7179   6.5909   4.9526   22.058   8.7383   24.719   8.3900 -2.660837 12.11406 
1 1 1   15    6   37 o   84.072   3.4262   76.533   5.4943   62.651   8.6676   85.859   7.1039   76.815   5.6418   91.329   3.8892 -14.51371 6.852409 
1 1 1   15    6   38 o   18.686   6.0657  -2.5450   4.6498   1.0437   8.6171  -4.0192   5.5229   22.086   9.7897   15.286   7.1647 6.799590 12.13140 
1 1 1   15    6   39 o   28.227   6.2628   9.4742   4.1621   13.717   5.9914   5.5176   5.7861   33.358   8.8375   23.095   8.8764 10.26332 12.52565 
1 1 1   15    6   40 o   26.765   6.8606   9.3818   5.0915   12.052   5.9657   2.2207   9.7693   30.607   9.0918   22.922   10.277 7.684908 13.72123 
1 1 1   15    6   41 o   18.332   5.4483  -0.8333   3.9258  -7.9555   5.4692   6.7369   5.6386   13.020   6.3588   23.643   8.8487 -10.62343 10.89653 
1 1 1   15    6   42 o   52.095   4.4013   30.931   4.4988   24.717   6.3432   37.221   6.3814   46.115   6.8776   58.075   5.4941 -11.96062 8.802661 
1 1 1   15    6   43 o   23.357   6.4168   6.6066   4.3043   5.7236   6.0272   7.5257   6.1489   22.421   8.9433   24.292   9.2042 -1.871469 12.83360 
1 1 1   15    7    0 o   29.473   9.5766   11.095   4.9764   11.095   4.9764   11.095   4.9764   29.473   9.5766   29.473   9.5766 0.000000 0.000000 
1 1 1   15    7    1 o  125.386   2.0131  159.319   4.8275  164.197   6.0549  150.809   7.9977  128.079   2.3637  122.694   3.2592 5.384872 4.026137 
1 1 1   15    7    2 f   93.511   2.1446   87.781   3.9844   85.751   5.9510   89.429   5.3640   92.520   3.2161   94.502   2.8381 -1.981667 4.289244 
1 1 1   15    7    3 o   72.137   2.4804   52.689   3.5023   49.323   5.4533   55.052   4.5692   70.138   3.8875   74.136   3.0816 -3.997437 4.960766 
1 1 1   15    7    4 o  206.610   1.7586  427.210   7.1821  428.246   11.037  426.449   9.4587  206.810   2.6684  206.410   2.2912 0.4001770 3.517104 
1 1 1   15    7    5 o   69.332   2.4763   49.614   3.2607   43.223   5.3483   53.396   4.1136   65.644   4.0737   73.019   2.8168 -7.374832 4.952686 
1 1 1   15    7    6 o  270.589   2.0590  727.268   10.032  747.346   19.001  719.508   11.812  273.064   3.4793  268.113   2.2029 4.950317 4.118013 
1 1 1   15    7    7 o  119.540   1.9235  143.077   4.2021  143.167   7.7121  143.040   5.0114  119.531   3.2260  119.548   2.0960 -0.1655579E-01 3.847079 
1 1 1   15    7    8 o  194.992   1.8443  384.354   6.5680  371.792   11.963  389.774   7.8583  192.634   3.1051  197.349   1.9910 -4.715027 3.688533 
1 1 1   15    7    9 o  163.025   1.7841  264.870   5.1523  268.793   9.9885  263.447   6.0142  163.796   3.0491  162.255   1.8533 1.541351 3.568142 
1 1 1   15    7   10 o  115.933   1.9210  134.089   3.9600  135.728   7.6269  133.484   4.6335  116.377   3.2768  115.489   2.0061 0.8880081 3.842094 
1 1 1   15    7   11 o  179.146   1.6577  322.284   5.7365  317.416   9.3883  325.184   7.2466  178.037   2.6366  180.255   2.0101 -2.217926 3.315439 
1 1 1   15    7   12 o   80.918   2.4580   64.171   3.6390   69.261   6.7850   62.116   4.3116   83.082   4.0833   78.753   2.7374 4.329124 4.915974 
1 1 1   15    7   13 o  237.097   1.7729  562.056   8.0458  565.846   13.525  559.981   10.010  237.669   2.8454  236.526   2.1159 1.143463 3.545893 
1 1 1   15    7   14 f  135.800   1.7639  185.066   4.5874  183.341   7.6711  186.027   5.7235  135.278   2.8353  136.322   2.0993 -1.044144 3.527857 
1 1 1   15    7   15 o   24.677   5.4834   6.4789   3.1585   0.8859   6.1490   8.4834   3.6812   20.939   8.7598   28.416   6.5982 -7.477200 10.96677 
1 1 1   15    7   16 o  163.049   1.6411  266.167   5.3508  263.457   7.4904  268.991   7.6463  162.203   2.3090  163.895   2.3327 -1.692169 3.282173 
1 1 1   15    7   17 o  154.823   1.7712  240.779   5.4451  246.232   7.3237  234.039   8.1423  156.805   2.3353  152.841   2.6636 3.964645 3.542386 
1 1 1   15    7   18 o  176.153   1.7485  311.491   6.1353  318.992   8.3694  302.777   9.0202  178.466   2.3448  173.841   2.5944 4.625015 3.497006 
1 1 1   15    7   19 o   81.224   2.2620   66.143   3.6735   64.325   5.1257   68.063   5.2674   80.077   3.2004   82.372   3.1973 -2.294205 4.523911 
1 1 1   15    7   20 o  179.461   1.6526  322.622   5.9313  325.730   8.4290  319.573   8.3479  180.317   2.3373  178.605   2.3370 1.712234 3.305197 
1 1 1   15    7   21 o   50.541   3.3695   25.891   3.3817   22.530   4.8104   29.174   4.7549   47.253   5.0901   53.830   4.4166 -6.576530 6.739064 
1 1 1   15    7   22 o  108.172   2.1943  118.767   4.6413  110.157   7.2270  124.811   6.0549  104.756   3.4495  111.587   2.7131 -6.831436 4.388581 
1 1 1   15    7   23 f   27.389   6.6015   6.4523   4.0337   9.7345   7.4986   5.1159   4.7849   31.203   10.324   23.576   8.2305 7.626318 13.20296 
1 1 1   15    7   24 o   57.317   3.2022   32.899   3.6361   39.857   5.3809   27.052   4.9326   62.880   4.2787   51.755   4.7654 11.12550 6.404385 
1 1 1   15    7   25 o   32.608   5.0926   11.350   3.3521   6.9895   4.7967   15.513   4.6864   26.137   8.2330   39.078   5.9962 -12.94126 10.18513 
1 1 1   15    7   26 o   44.985   3.9833   20.665   3.5392   19.742   5.3778   21.370   4.7007   44.035   6.1063   45.936   5.1166 -1.901649 7.966572 
1 1 1   15    7   27 o   91.370   2.6038   83.954   4.7458   82.628   6.4592   85.510   6.9960   90.606   3.5644   92.133   3.7967 -1.526764 5.207672 
1 1 1   15    7   28 o   67.747   3.3287   45.402   4.2459   43.429   5.1442   49.617   7.5203   65.619   3.9198   69.875   5.3812 -4.256409 6.657469 
1 1 1   15    7   29 o   60.427   2.8904   36.948   3.4895   35.084   4.9445   38.798   4.9253   58.890   4.1981   61.965   3.9743 -3.075062 5.780884 
1 1 1   15    7   30 o   82.577   2.2663   68.776   3.7414   68.495   5.3612   69.042   5.2239   82.403   3.2530   82.752   3.1563 -0.3492661 4.532605 
1 1 1   15    7   31 o   63.781   2.8495   41.185   3.6306   38.979   4.9986   43.648   5.2822   61.977   4.0326   65.585   4.0270 -3.608673 5.698981 
1 1 1   15    7   32 o   68.008   2.5669   46.885   3.4894   47.008   5.0232   46.771   4.8508   68.078   3.6893   67.937   3.5700 0.1408386 5.133833 
1 1 1   15    7   33 o   52.866   3.1881   28.626   3.3692   29.901   4.8121   27.401   4.7187   54.035   4.4527   51.696   4.5639 2.339531 6.376238 
1 1 1   15    7   34 o   49.862   4.0984   25.855   4.0744   23.917   5.5079   28.197   6.0550   47.825   5.7584   51.898   5.8335 -4.073940 8.196867 
1 1 1   15    7   35 o   23.526   5.8553   5.7694   3.4262   5.6285   5.0068   5.8935   4.6986   23.445   8.3956   23.606   8.1640 -0.1603107 11.71056 
1 1 1   15    7   36 o   39.942   4.8659   16.734   3.7407   21.441   5.9967   13.735   4.7860   44.712   6.7058   35.171   7.0526 9.541611 9.731796 
1 1 1   15    7   37 o   24.928   6.6941   6.0953   4.4364   8.3125   7.5048   4.9044   5.5004   27.252   10.207   22.603   8.6639 4.648499 13.38811 
1 1 1   15    7   38 o   28.434   8.9851   0.0000   0.0000  ?   ?    9.8337   5.7085  ?   ?    28.434   8.9851      ?      ? 
1 1 1   15    7   39 o   48.941   4.3320   26.213   4.2388   26.164   6.0647   26.260   5.9269   48.839   6.2090   49.043   6.0426 -0.2044487 8.663935 
1 1 1   15    7   40 o   17.700   5.4692  -0.6106   3.9328  -5.3518   5.5898   4.0367   5.5342   14.441   6.9041   20.959   8.4843 -6.518146 10.93846 
1 1 1   15    7   41 o   25.937   6.9143   8.8814   4.9052   10.023   5.8681   6.2339   8.9368   27.546   9.1325   24.327   10.384 3.218643 13.82860 
1 1 1   15    7   42 o   27.500   6.3822   10.077   4.0556   10.489   5.7488   9.6688   5.7224   28.023   9.0332   26.976   9.0184 1.046583 12.76443 
1 1 1   15    7   43 o   15.230   5.0685  -4.2772   4.0990  -8.6688   5.9544  -0.3215   5.6513   13.392   6.5626   17.068   7.7259 -3.675679 10.13695 
1 1 1   15    8    0 o  174.023   3.1302  303.397   10.887  303.397   10.887  303.397   10.887  174.023   3.1302  174.023   3.1302 0.000000 0.000000 
1 1 1   15    8    1 o  171.003   1.7078  293.325   5.8147  285.828   8.5776  299.700   7.9095  168.967   2.5382  173.038   2.2855 -4.070465 3.415559 
1 1 1   15    8    2 o   21.476   5.5485   3.2265   2.9130   5.6506   5.3448   2.2021   3.4744   24.967   8.7003   17.986   6.8882 6.981493 11.09700 
1 1 1   15    8    3 o  212.338   1.7727  451.811   7.4296  448.768   11.453  454.022   9.7625  211.700   2.7049  212.976   2.2919 -1.276016 3.545364 
1 1 1   15    8    4 o  147.561   1.8450  217.803   5.4339  221.300   7.9704  214.766   7.4277  148.662   2.6807  146.461   2.5357 2.200867 3.690015 
1 1 1   15    8    5 f  156.104   1.7145  242.865   5.2636  249.851   8.2844  238.136   6.8163  157.963   2.6223  154.244   2.2096 3.718475 3.429065 
1 1 1   15    8    6 o  149.335   1.8438  226.996   4.9829  214.563   9.1622  232.218   5.9378  146.339   3.1305  152.330   1.9490 -5.991165 3.687599 
1 1 1   15    8    7 o  129.133   1.9263  168.855   4.3177  163.259   8.5317  170.782   5.0061  127.631   3.3423  130.636   1.9161 -3.005005 3.852579 
1 1 1   15    8    8 o  106.813   2.0380  116.070   3.8578  110.399   7.3508  118.226   4.5322  104.941   3.5023  108.684   2.0850 -3.742462 4.075997 
1 1 1   15    8    9 o  116.706   1.9357  137.409   4.0171  134.216   7.6669  138.617   4.7162  115.724   3.3126  117.688   2.0037 -1.964432 3.871433 
1 1 1   15    8   10 o  117.684   1.9291  137.689   3.9872  140.824   7.8488  136.598   4.6290  118.539   3.3106  116.829   1.9811 1.710045 3.858120 
1 1 1   15    8   11 o  149.936   1.8427  226.259   5.0709  222.230   9.1935  228.020   6.0794  148.930   3.0865  150.941   2.0138 -2.011261 3.685369 
1 1 1   15    8   12 o  132.090   1.9235  177.020   4.6294  169.199   8.4392  180.387   5.5368  129.933   3.2475  134.248   2.0622 -4.315735 3.846936 
1 1 1   15    8   13 o  190.902   1.6890  366.276   6.2089  359.761   10.230  370.075   7.8122  189.519   2.6990  192.285   2.0314 -2.765396 3.378079 
1 1 1   15    8   14 o  106.173   1.9462  111.842   3.9151  116.308   6.7779  109.606   4.7961  107.719   3.1461  104.627   2.2920 3.091652 3.892497 
1 1 1   15    8   15 f   46.056   4.2256   20.432   3.5610   23.817   6.7423   19.122   4.1937   48.509   6.9495   43.602   4.8090 4.906509 8.451168 
1 1 1   15    8   16 o   68.202   2.4498   46.668   3.3407   45.364   4.7229   47.974   4.7260   67.245   3.5117   69.159   3.4167 -1.913483 4.899573 
1 1 1   15    8   17 o  142.684   1.9026  203.087   5.2808  200.199   6.7050  207.805   8.5702  141.385   2.3712  143.983   2.9761 -2.598083 3.805240 
1 1 1   15    8   18 o   80.025   2.3773   63.930   3.7953   59.023   5.1630   69.701   5.5983   76.699   3.3657   83.350   3.3583 -6.650490 4.754604 
1 1 1   15    8   19 o  186.442   1.6461  348.198   6.1378  347.284   8.6513  349.124   8.7093  186.197   2.3232  186.688   2.3326 -0.4912567 3.292134 
1 1 1   15    8   20 o  102.372   1.9682  105.080   4.0290  102.232   5.6807  107.963   5.7152  100.973   2.8129  103.771   2.7538 -2.797478 3.936474 
1 1 1   15    8   21 o   42.257   4.1927   18.170   3.4849   17.494   5.3858   18.656   4.5707   41.529   6.4844   42.985   5.3167 -1.456158 8.385392 
1 1 1   15    8   22 o  167.981   1.8292  282.580   6.0464  283.881   9.4451  281.676   7.8705  168.276   2.8064  167.685   2.3468 0.5916138 3.658351 
1 1 1   15    8   23 o  139.291   1.8869  193.951   5.2298  188.741   7.0087  200.495   7.8557  137.204   2.5541  141.378   2.7783 -4.173981 3.773879 
1 1 1   15    8   24 o  142.686   1.9238  203.266   5.3808  209.115   8.5559  199.439   6.9208  144.333   2.9639  141.038   2.4535 3.294571 3.847689 
1 1 1   15    8   25 o  163.389   1.9126  269.034   6.1196  261.848   9.6239  273.912   7.9290  161.491   2.9797  165.286   2.3986 -3.795609 3.825158 
1 1 1   15    8   26 o  147.883   1.8254  218.264   5.3532  227.930   8.1915  211.059   7.0723  150.699   2.7178  145.066   2.4376 5.632965 3.650843 
1 1 1   15    8   27 o  145.841   1.7344  213.462   5.0566  208.537   7.2030  218.247   7.1004  144.173   2.4980  147.509   2.4068 -3.335587 3.468807 
1 1 1   15    8   28 o   68.088   2.7734   46.646   3.7705   44.567   5.1547   49.037   5.5295   66.468   3.8776   69.708   3.9662 -3.239616 5.546733 
1 1 1   15    8   29 o   15.861   5.2032  -4.3265   3.9130  -3.8537   5.1586  -4.9672   6.0050   15.415   7.1202   16.306   7.5891 -0.8908691 10.40632 
1 1 1   15    8   30 o   25.870   4.7513   5.6696   3.2101   14.314   4.6600  -2.1366   4.4284   36.641   6.5998   15.100   6.8368 21.54126 9.502605 
1 1 1   15    8   31 o   60.038   2.8654   36.578   3.4382   37.149   4.9706   36.055   4.7610   60.473   4.1098   59.602   3.9939 0.8708076 5.730783 
1 1 1   15    8   32 o   30.986   5.1261   10.510   3.1225   10.588   4.4823   10.436   4.3523   31.078   7.3229   30.894   7.1753 0.1845341 10.25229 
1 1 1   15    8   33 o   72.773   2.7926   53.054   3.9824   49.418   5.0749   58.882   6.4251   69.696   3.6407   75.850   4.2354 -6.153427 5.585100 
1 1 1   15    8   34 o   42.366   4.2986   18.910   3.6238   16.774   5.1136   21.065   5.1361   39.839   6.4179   44.894   5.7203 -5.054478 8.597137 
1 1 1   15    8   35 o   34.770   5.2553   13.747   3.5395   11.866   5.2239   15.344   4.8125   32.166   8.1155   37.375   6.6791 -5.208637 10.51052 
1 1 1   15    8   36 o   32.916   6.5030   13.222   4.3829   10.622   7.8324   14.407   5.2883   30.158   10.530   35.674   7.6338 -5.515636 13.00597 
1 1 1   15    8   37 f   21.376   6.0180   3.5441   3.9122   5.7237   5.7332   1.6448   5.3519   23.611   8.9048   19.141   8.0976 4.470083 12.03609 
1 1 1   15    8   38 f   56.498   4.0078   34.234   4.5196   37.293   6.5293   31.421   6.2625   59.009   5.5325   53.987   5.8000 5.021980 8.015528 
1 1 1   15    8   39 o   25.200   6.5542   6.7406   4.3466   10.858   6.9259   4.0649   5.5829   29.078   9.9216   21.322   8.5669 7.755783 13.10834 
1 1 1   15    8   40 o   15.802   5.1773  -2.7228   3.9247  -1.3154   5.7094  -3.9835   5.4039   16.807   7.6574   14.797   6.9703 2.010237 10.35469 
1 1 1   15    8   41 o   28.388   6.4077   10.600   4.2084   7.9580   5.9051   13.328   5.9992   25.023   9.1020   31.752   9.0216 -6.729109 12.81549 
1 1 1   15    8   42 o   22.969   6.7985   4.0485   4.8973   1.0074   5.8628   11.069   8.9080   18.330   8.1063   27.609   10.916 -9.278606 13.59709 
1 1 1   15    8   43 o   28.713   6.8269   12.200   4.9214   14.833   6.2702   7.9762   7.9425   32.797   9.1927   24.630   10.096 8.166491 13.65377 
1 1 1   15    9    0 f   99.901   3.0493  100.167   6.0801  100.167   6.0801  100.167   6.0801   99.901   3.0493   99.901   3.0493 0.000000 0.000000 
1 1 1   15    9    1 o   28.981   5.7497   8.6792   3.2296   8.2689   6.1852   8.8330   3.7869   28.933   9.3741   29.028   6.6605 -0.9493828E-01 11.49938 
1 1 1   15    9    2 o   91.123   2.1343   83.570   3.8104   81.175   5.9812   85.206   4.9434   90.002   3.3228   92.244   2.6795 -2.241402 4.268580 
1 1 1   15    9    3 o  142.583   2.3705  197.315   5.5185  214.972   12.253  192.823   6.1808  146.372   4.1857  138.794   2.2266 7.577896 4.741054 
1 1 1   15    9    4 o   43.654   3.5974   19.251   2.9503   18.866   5.1177   19.442   3.6107   43.287   5.9114   44.021   4.1012 -0.7332115 7.194708 
1 1 1   15    9    5 o  165.193   2.0062   0.0000   0.0000  ?   ?   273.103   6.6282  ?   ?   165.193   2.0062      ?      ? 
1 1 1   15    9    6 o   17.052   4.8390   0.9385   2.7359  -5.5367   5.2605   3.3395   3.2033   14.811   6.9508   19.293   6.7343 -4.482000 9.677996 
1 1 1   15    9    7 o   97.719   2.1173   94.365   3.6557   98.435   7.1629   92.931   4.2510   99.084   3.6146   96.354   2.2059 2.730286 4.234518 
1 1 1   15    9    8 o   37.064   4.3501   11.459   2.8534   21.254   5.7928   8.3216   3.2788   45.918   6.3078   28.209   5.9923 17.70914 8.700292 
1 1 1   15    9    9 o   54.070   3.1102   27.204   2.8049   33.327   6.2026   25.631   3.1448   57.562   5.3878   50.578   3.1089 6.983871 6.220425 
1 1 1   15    9   10 o  159.295   1.8429  251.890   5.3304  259.353   9.9609  248.896   6.3099  160.889   3.0956  157.701   2.0006 3.188065 3.685790 
1 1 1   15    9   11 o  161.142   1.8569  257.331   5.4596  266.645   10.134  253.522   6.4804  163.129   3.1061  159.155   2.0359 3.974075 3.713877 
1 1 1   15    9   12 o  187.581   1.7578  350.069   6.4422  362.816   10.360  342.031   8.2262  190.322   2.7217  184.840   2.2252 5.482239 3.515538 
1 1 1   15    9   13 o  125.593   1.8767  156.616   4.6158  164.635   7.3946  151.497   5.9082  128.185   2.8843  123.001   2.4017 5.184235 3.753331 
1 1 1   15    9   14 o  115.230   1.9467  133.381   4.4112  131.061   6.8671  135.010   5.7557  114.354   3.0026  116.105   2.4787 -1.751122 3.893479 
1 1 1   15    9   15 o   62.791   3.4038   38.882   3.7211   41.255   7.4837   38.103   4.2888   63.950   5.8513   61.632   3.4794 2.317696 6.807592 
1 1 1   15    9   16 f  192.863   1.7041  369.456   6.2698  382.693   10.689  362.512   7.7416  195.433   2.7346  190.294   2.0341 5.139023 3.408180 
1 1 1   15    9   17 o   24.049   4.1111   2.9701   2.7333   13.138   4.3026  -3.9100   3.5393   36.067   5.9648   12.030   5.6592 24.03706 8.222270 
1 1 1   15    9   18 o  108.259   1.9840  117.419   4.2701  116.912   5.7287  118.052   6.4053  108.010   2.6519  108.508   2.9516 -0.4977722 3.967934 
1 1 1   15    9   19 o   63.778   2.9921   41.066   3.7971   39.172   5.5817   42.697   5.1806   62.383   4.4737   65.174   3.9745 -2.790737 5.984196 
1 1 1   15    9   20 o   33.848   5.0831   12.864   3.3862   7.0296   5.2143   17.119   4.4531   26.530   8.6081   41.166   5.4087 -14.63594 10.16626 
1 1 1   15    9   21 o  133.203   1.7577  177.814   4.6816  173.552   6.6207  182.076   6.6208  131.603   2.5154  134.803   2.4557 -3.199554 3.515386 
1 1 1   15    9   22 o   45.409   3.6690   20.834   3.2968   24.934   4.7593   17.052   4.5712   49.740   4.7842   41.078   5.5640 8.662178 7.338054 
1 1 1   15    9   23 o   73.305   2.6357   54.382   3.8407   59.367   5.3302   48.998   5.5390   76.850   3.4680   69.761   3.9700 7.088760 5.271404 
1 1 1   15    9   24 o   54.988   3.3186   30.353   3.6371   27.187   4.9542   34.055   5.3568   51.886   4.7741   58.090   4.6108 -6.203865 6.637101 
1 1 1   15    9   25 o   87.097   2.2251   76.182   3.8725   76.944   5.6099   75.489   5.3521   87.505   3.2055   86.688   3.0870 0.8162613 4.450254 
1 1 1   15    9   26 o  129.021   2.2530  171.609   5.4058  155.206   9.3506  179.844   6.6252  124.141   3.7661  133.901   2.4739 -9.759636 4.505980 
1 1 1   15    9   27 o  103.980   2.2620  108.699   4.5294  108.773   7.4945  108.656   5.6851  103.931   3.6055  104.030   2.7324 -0.9812164E-01 4.523906 
1 1 1   15    9   28 o   33.989   5.0595   12.081   3.4042   8.8727   4.6599   15.754   4.9851   28.770   7.8727   39.208   6.3573 -10.43795 10.11899 
1 1 1   15    9   29 o  113.874   1.9128  130.283   4.3546  134.269   6.2691  126.567   6.0532  115.554   2.7126  112.194   2.6976 3.359756 3.825656 
1 1 1   15    9   30 o   93.478   2.0758   87.852   3.8764   92.463   5.6466   83.743   5.3311   95.790   2.9474   91.167   2.9238 4.623047 4.151629 
1 1 1   15    9   31 o   93.586   2.4907   88.739   4.6571   91.532   6.5116   85.815   6.6633   95.126   3.4226   92.046   3.6195 3.080307 4.981498 
1 1 1   15    9   32 o   66.363   2.7906   44.704   3.6873   43.880   4.9651   45.718   5.5058   65.729   3.7770   66.997   4.1090 -1.267754 5.581173 
1 1 1   15    9   33 o   38.106   4.4447   15.599   3.2865   14.288   4.7873   16.769   4.5197   36.136   6.8720   40.076   5.6390 -3.939678 8.889438 
1 1 1   15    9   34 o   48.820   3.7511   24.814   3.6606   24.500   5.2410   25.112   5.1151   48.483   5.4050   49.158   5.2028 -0.6749115 7.502173 
1 1 1   15    9   35 o   29.880   5.6623   10.240   3.9817   2.7405   5.8889   16.555   5.4042   21.158   8.6861   38.603   7.2664 -17.44482 11.32466 
1 1 1   15    9   36 o   21.189   5.9203   2.9782   3.8266   6.2707   5.6948   0.2679   5.1668   24.497   8.9358   17.881   7.7687 6.615929 11.84064 
1 1 1   15    9   37 o   31.658   5.7312   12.206   3.9035   6.6142   5.7174   17.089   5.3425   24.537   8.9531   38.779   7.1572 -14.24213 11.46232 
1 1 1   15    9   38 o   48.238   5.2777   24.580   4.7772   17.609   5.9570   37.142   7.9969   38.690   7.9711   57.786   6.9194 -19.09657 10.55539 
1 1 1   15    9   39 o   35.698   6.0011   15.665   4.2252   16.387   6.1003   15.000   5.8578   36.500   8.5061   34.895   8.4675 1.605339 12.00217 
1 1 1   15    9   40 o   29.005   6.1223   11.814   4.9034  -1.5841   8.8384   17.772   5.8936   19.993   9.2671   38.017   8.0031 -18.02341 12.24456 
1 1 1   15    9   41 o   23.589   6.3146   6.6062   4.1652   4.7248   5.8952   8.4816   5.8857   21.577   8.7476   25.601   9.1092 -4.024054 12.62921 
1 1 1   15    9   42 o   23.888   6.7871   6.4024   4.8497   4.3456   6.1587   9.7595   7.8682   21.247   8.8196   26.529   10.319 -5.281822 13.57423 
1 1 1   15    9   43 o   21.379   8.9152   4.9726   6.3375   4.9726   6.3375  ?   ?    21.379   8.9152  ?   ?       ?      ? 
1 1 1   15   10    0 o  182.398   2.6152  330.208   7.9489  327.534   9.0084  339.616   16.893  180.872   2.4913  183.923   4.5989 0.000000 0.000000 
1 1 1   15   10    1 o   38.366   5.5862   12.189   3.4044   21.807   8.1547   10.159   3.7465   45.514   9.2800   31.217   6.2212 14.29713 11.17238 
1 1 1   15   10    2 o   82.093   2.4377   70.685   3.7393   57.885   6.2135   77.953   4.6821   75.956   4.0902   88.229   2.6534 -12.27315 4.875472 
1 1 1   15   10    3 o   98.096   2.2371   95.116   3.9635   99.455   7.5000   93.434   4.6687   99.586   3.7656   96.605   2.4164 2.981323 4.474212 
1 1 1   15   10    4 o   79.947   2.4294   63.429   3.4882   65.517   6.6423   62.633   4.0989   80.806   4.1100   79.088   2.5914 1.717529 4.858758 
1 1 1   15   10    5 o  135.841   2.3917  184.075   5.3737  186.521   11.518  183.395   6.0755  136.328   4.2243  135.355   2.2443 0.9729767 4.783444 
1 1 1   15   10    6 o   35.544   4.8477   12.399   3.0653   14.494   5.8645   11.611   3.5956   37.110   8.1244   33.979   5.2909 3.130806 9.695363 
1 1 1   15   10    7 o  129.266   1.9509  167.271   4.5713  167.551   8.5090  167.157   5.4199  129.301   3.2904  129.232   2.0970 0.6845093E-01 3.901782 
1 1 1   15   10    8 o  221.992   1.9742  495.963   8.2926  486.153   14.187  501.054   10.220  220.259   3.2206  223.725   2.2841 -3.465714 3.948339 
1 1 1   15   10    9 o   98.234   2.1915   97.997   4.0704   92.579   6.9056  100.882   5.0388   96.093   3.5932  100.376   2.5100 -4.283325 4.383030 
1 1 1   15   10   10 o  145.671   1.8659  208.980   4.9869  221.342   9.2148  203.859   5.9305  148.628   3.1000  142.715   2.0777 5.912186 3.731850 
1 1 1   15   10   11 f  138.701   1.8765  192.054   4.5902  193.999   8.9505  191.360   5.3469  139.126   3.2167  138.277   1.9334 0.8499451 3.753031 
1 1 1   15   10   12 o  101.617   2.1766  102.485   3.7820  105.429   7.7603  101.568   4.3312  102.508   3.7852  100.727   2.1500 1.781548 4.353206 
1 1 1   15   10   13 o  119.811   1.8272  142.031   4.1054  148.791   7.2673  138.862   4.9753  121.847   2.9821  117.775   2.1122 4.071877 3.654386 
1 1 1   15   10   14 o   98.628   2.0178   96.505   3.7715  100.498   6.5284   94.504   4.6205  100.114   3.2605   97.143   2.3782 2.970222 4.035677 
1 1 1   15   10   15 o   28.795   5.3551   9.7431   3.2283   2.5885   6.5525   12.037   3.7099   23.027   9.2687   34.564   5.3666 -11.53759 10.71029 
1 1 1   15   10   16 o   27.237   5.1399   8.4337   2.9776   3.6294   5.1821   10.802   3.6381   22.253   8.4444   32.220   5.8623 -9.967390 10.27979 
1 1 1   15   10   17 o  134.716   2.0666  184.074   4.9047  177.413   9.4646  186.519   5.7348  132.948   3.5595  136.483   2.1009 -3.534897 4.133286 
1 1 1   15   10   18 o   63.722   2.6772   40.256   3.3208   43.069   5.4307   38.575   4.1970   65.448   4.1488   61.996   3.3849 3.452427 5.354455 
1 1 1   15   10   19 f   51.101   3.1876   26.431   3.1966   20.220   4.4335   33.155   4.6132   44.779   4.9504   57.422   4.0169 -12.64285 6.375113 
1 1 1   15   10   20 o   69.905   2.5510   49.301   3.5230   39.953   4.9186   59.149   5.0486   63.044   3.9009   76.766   3.2883 -13.72220 5.101945 
1 1 1   15   10   21 o   98.034   2.0257   96.329   3.9694   97.161   5.7235   95.558   5.5098   98.438   2.9072   97.630   2.8218 0.8077850 4.051419 
1 1 1   15   10   22 o  127.489   1.8616  162.878   4.7376  161.547   6.4894  164.398   6.9325  126.941   2.5561  128.036   2.7072 -1.095764 3.723259 
1 1 1   15   10   23 o   78.829   2.3861   62.504   3.7525   61.633   5.4834   63.272   5.1462   78.297   3.5017   79.361   3.2423 -1.064430 4.772215 
1 1 1   15   10   24 o  136.228   1.7624  186.174   4.7987  183.416   6.8777  188.791   6.6985  135.236   2.5428  137.219   2.4408 -1.983002 3.524710 
1 1 1   15   10   25 o  113.827   1.9891  129.465   4.4948  134.845   6.8400  125.376   5.9631  115.877   2.9514  111.777   2.6674 4.099236 3.978169 
1 1 1   15   10   26 o   27.822   5.1069   8.1713   3.2647   1.9970   4.7744   13.593   4.4740   19.681   7.9161   35.964   6.4544 -16.28328 10.21390 
1 1 1   15   10   27 o   76.836   2.4206   59.279   3.7017   60.872   5.5455   57.998   4.9713   77.744   3.5666   75.929   3.2736 1.814941 4.841176 
1 1 1   15   10   28 o   39.978   4.7792   16.323   3.7061   19.540   5.7653   14.057   4.8381   43.581   6.6144   36.375   6.9003 7.206146 9.558495 
1 1 1   15   10   29 o   32.310   5.0938   11.261   3.2091   11.874   4.6303   10.695   4.4516   33.168   7.1829   31.452   7.2246 1.715481 10.18768 
1 1 1   15   10   30 o   75.863   2.3428   58.193   3.5493   56.522   5.1147   59.745   4.9294   74.787   3.4195   76.939   3.2035 -2.152290 4.685660 
1 1 1   15   10   31 o   19.957   5.6044   2.6224   3.3330   2.7785   4.5825   2.4469   4.8567   19.952   7.8484   19.961   8.0025 -0.8567810E-02 11.20883 
1 1 1   15   10   32 o   64.984   3.0900   43.894   3.9009   46.761   5.0608   39.698   6.1230   67.834   3.7303   62.133   4.9273 5.700970 6.180093 
1 1 1   15   10   33 o   22.652   5.6408   4.0909   3.5029   8.8639   5.1252  -0.0932   4.7986   28.094   8.4437   17.210   7.4819 10.88400 11.28166 
1 1 1   15   10   34 o   21.335   5.8750   1.9965   3.6580   7.8563   6.2542  -1.0504   4.5099   26.841   9.4059   15.828   7.0422 11.01242 11.75005 
1 1 1   15   10   35 o   24.261   5.6207   5.4614   3.4279   10.497   5.1606   1.4855   4.5858   30.264   8.2862   18.258   7.5966 12.00652 11.24145 
1 1 1   15   10   36 o   24.641   6.1122   6.5121   3.8418   3.9995   5.5496   8.8244   5.3238   21.766   8.6131   27.516   8.6748 -5.749645 12.22449 
1 1 1   15   10   37 o   28.459   6.3164   9.7330   4.0002   10.986   5.8931   8.6620   5.4475   29.956   9.0644   26.962   8.7992 2.993389 12.63286 
1 1 1   15   10   38 o   15.417   5.0801  -4.0644   3.8929  -0.9588   5.5816  -7.0057   5.4321   17.216   7.7416   13.618   6.5800 3.597917 10.16013 
1 1 1   15   10   39 o   19.298   5.9768   1.0733   4.3059   0.2164   5.5190   2.4064   6.8835   17.749   7.8551   20.846   9.0104 -3.097231 11.95369 
1 1 1   15   10   40 o   26.051   6.3645   8.7130   4.0508   7.7095   5.6635   9.7641   5.7963   24.800   8.9244   27.301   9.0765 -2.501009 12.72895 
1 1 1   15   10   41 o   21.584   6.5639   3.7465   4.7883   3.9705   8.8530   3.6539   5.6929   22.746   10.023   20.421   8.4785 2.324408 13.12778 
1 1 1   15   10   42 o   15.140   5.1031  -4.2214   4.0999  -2.8514   4.9780  -7.1102   7.2287   14.593   6.8330   15.686   7.5812 -1.093395 10.20612 
1 1 1   15   10   43 o   26.123   7.4676   10.032   6.0047   16.870   9.6584   5.7229   7.6665   30.196   11.508   22.051   9.5198 8.145178 14.93512 
1 1 1   15   11    0 o   16.065   7.1776   1.4433   4.1125   0.9443   4.7197   3.0168   8.3815   13.372   8.4547   18.758   11.601 0.000000 0.000000 
1 1 1   15   11    1 o  104.218   1.8864  110.090   3.7785  103.835   6.1839  113.816   4.7732  101.805   3.0371  106.631   2.2382 -4.825653 3.772733 
1 1 1   15   11    2 o  195.746   2.0794  389.077   6.9546  373.727   14.042  394.065   8.0053  193.063   3.6368  198.429   2.0172 -5.366577 4.158717 
1 1 1   15   11    3 o   46.205   3.5821   19.867   3.0220   25.423   5.8417   17.837   3.5312   50.250   5.8127   42.160   4.1878 8.090172 7.164140 
1 1 1   15   11    4 o  146.872   1.8090  210.674   4.6117  226.746   9.3561  205.517   5.3003  150.434   3.1097  143.309   1.8492 7.124939 3.618019 
1 1 1   15   11    5 o  170.245   1.8795  287.299   5.7224  296.835   10.975  283.739   6.7061  172.113   3.1882  168.378   1.9914 3.734634 3.759043 
1 1 1   15   11    6 o   87.427   2.4989   78.829   3.9884   71.109   7.1306   82.344   4.8114   84.175   4.2356   90.680   2.6530 -6.504822 4.997834 
1 1 1   15   11    7 o  287.054   2.1502  832.371   11.771  802.469   19.722  848.916   14.670  282.933   3.4852  291.176   2.5191 -8.242584 4.300341 
1 1 1   15   11    8 o   47.831   3.6025   22.323   3.0960   24.543   5.9747   21.508   3.6200   49.357   6.0525   46.304   3.9089 3.052616 7.204994 
1 1 1   15   11    9 o  226.602   1.8838  518.573   7.4994  505.169   14.576  523.398   8.7456  224.512   3.2463  228.691   1.9121 -4.179443 3.767534 
1 1 1   15   11   10 o   62.392   2.9034   41.085   3.0809   35.209   6.0678   43.126   3.5762   59.166   5.1278   65.617   2.7251 -6.450718 5.806882 
1 1 1   15   11   11 o   22.702   5.5823   4.8253   2.9056   2.6174   5.9447   5.5184   3.3305   22.246   8.8792   23.159   6.7683 -0.9137211 11.16466 
1 1 1   15   11   12 o  209.394   1.8997  435.466   7.2397  448.303   13.475  430.256   8.5839  211.470   3.1859  207.318   2.0702 4.152206 3.799481 
1 1 1   15   11   13 o   72.824   2.5447   50.221   3.2500   59.488   6.6256   47.285   3.7295   76.948   4.3052   68.700   2.7144 8.248299 5.089473 
1 1 1   15   11   14 o   63.978   3.0560   40.185   3.3973   43.053   6.8699   39.256   3.9086   65.381   5.2538   62.576   3.1231 2.805218 6.111946 
1 1 1   15   11   15 o   64.250   4.6674   39.032   3.6797   45.361   11.723   38.341   3.8756   66.661   8.7932   61.838   3.1336 4.822414 9.334894 
1 1 1   15   11   16 o  113.608   2.2070  130.350   4.3115  127.619   8.6653  131.248   4.9704  112.729   3.8434  114.486   2.1708 -1.756607 4.414066 
1 1 1   15   11   17 o   35.757   4.6194   12.702   3.0069   14.565   5.4596   11.890   3.6025   37.178   7.6050   34.336   5.2461 2.842545 9.238891 
1 1 1   15   11   18 o  124.172   1.8907  155.947   4.5680  148.276   7.2680  160.956   5.8729  121.588   2.9888  126.755   2.3166 -5.167252 3.781472 
1 1 1   15   11   19 o   90.759   1.8912   82.180   3.4102   85.902   5.1730   79.320   4.5351   92.557   2.7945   88.961   2.5490 3.596565 3.782371 
1 1 1   15   11   20 o   71.327   2.4268   51.028   3.4603   53.199   4.9700   48.985   4.8208   72.800   3.4134   69.854   3.4506 2.945885 4.853662 
1 1 1   15   11   21 o  101.744   1.9779  103.771   4.0244  105.811   5.7388  101.797   5.6451  102.728   2.7932  100.759   2.8013 1.968353 3.955893 
1 1 1   15   11   22 o   83.272   2.3669   69.076   3.9183   64.486   5.2062   75.072   5.9508   80.121   3.2490   86.423   3.4428 -6.302597 4.733798 
1 1 1   15   11   23 o   77.453   2.3968   60.383   3.7048   58.524   5.3675   62.075   5.1199   76.297   3.5175   78.608   3.2566 -2.310829 4.793582 
1 1 1   15   11   24 o   82.010   2.2444   67.796   3.6630   65.036   5.3918   70.161   4.9918   80.433   3.3517   83.587   2.9860 -3.154434 4.488890 
1 1 1   15   11   25 o   92.850   2.1767   87.675   3.9857   78.603   5.9598   95.016   5.3610   88.408   3.3706   97.292   2.7551 -8.883850 4.353328 
1 1 1   15   11   26 o   33.525   4.9319   11.872   3.2015   14.027   4.6800   9.9754   4.3892   36.487   6.6605   30.563   7.2754 5.923920 9.863751 
1 1 1   15   11   27 o   61.078   2.8427   37.494   3.4556   39.313   5.1950   36.051   4.6280   62.380   4.1640   59.777   3.8711 2.602585 5.685433 
1 1 1   15   11   28 o   48.863   3.4957   24.372   3.4048   26.041   4.7488   22.606   4.8841   50.633   4.6895   47.094   5.1855 3.539242 6.991474 
1 1 1   15   11   29 o   70.648   2.6836   50.322   3.7797   45.053   5.1789   56.329   5.5290   66.687   3.8830   74.609   3.7053 -7.922768 5.367207 
1 1 1   15   11   30 o   31.179   5.4876   10.736   3.3581   10.050   5.4146   11.165   4.2809   30.216   8.5662   32.141   6.8613 -1.925253 10.97527 
1 1 1   15   11   31 o   55.210   3.1036   31.454   3.3859   27.865   4.9892   34.518   4.6100   52.153   4.7833   58.267   3.9560 -6.113628 6.207207 
1 1 1   15   11   32 o   66.140   2.8721   43.143   3.7024   51.568   6.1276   38.298   4.6466   70.961   4.3176   61.319   3.7889 9.642212 5.744280 
1 1 1   15   11   33 o   18.034   5.4523   0.2164   3.4472   2.2233   5.4784  -1.0990   4.4352   20.336   8.3682   15.731   6.9917 4.605395 10.90463 
1 1 1   15   11   34 o   54.571   4.0244   31.036   4.3057   29.770   5.5221   32.997   6.8767   53.407   5.1698   55.735   6.1691 -2.327488 8.048866 
1 1 1   15   11   35 o   27.390   5.6799   8.4464   3.3138   9.7210   4.8957   7.3687   4.5018   29.137   8.1086   25.643   7.9558 3.494123 11.35975 
1 1 1   15   11   36 f   72.597   3.1332   54.802   4.5398   55.152   6.6435   54.495   6.2180   72.727   4.5674   72.467   4.2902 0.2596817 6.266372 
1 1 1   15   11   37 o   18.855   5.6956   1.1689   3.8740  -0.7866   5.5512   3.0256   5.4090   17.351   7.7637   20.359   8.3358 -3.007643 11.39125 
1 1 1   15   11   38 o   33.155   5.9726   13.408   3.9760   12.834   5.5881   13.997   5.6583   32.376   8.5156   33.934   8.3768 -1.557766 11.94511 
1 1 1   15   11   39 o   19.602   5.8636   2.4719   3.9641   2.0055   5.4698   2.9879   5.7532   19.032   8.1237   20.171   8.4577 -1.139688 11.72719 
1 1 1   15   11   40 o   17.085   5.4214  -0.6542   3.9376   1.8720   5.5122  -3.2863   5.6267   18.760   8.0854   15.411   7.2246 3.349420 10.84286 
1 1 1   15   11   41 o   32.170   7.3995   15.694   5.8163   10.559   9.2379   19.066   7.4864   27.276   10.995   37.064   9.9061 -9.787876 14.79902 
1 1 1   15   11   42 o   24.972   7.3789   7.7425   5.9764   8.4941   10.187   7.3481   7.3797   25.669   11.026   24.274   9.8094 1.394941 14.75783 
1 1 1   15   12    0 o  173.653   2.6930  299.289   7.9581  296.481   9.0986  308.431   16.417  172.065   2.6454  175.240   4.6916 0.000000 0.000000 
1 1 1   15   12    1 o  257.925   1.7936  667.769   8.9212  659.827   14.670  672.429   11.238  256.660   2.8579  259.190   2.1679 -2.529602 3.587099 
1 1 1   15   12    2 o  113.619   2.2951  130.852   4.4637  126.491   9.0032  132.273   5.1398  112.287   4.0090  114.952   2.2356 -2.665329 4.590250 
1 1 1   15   12    3 o  269.973   2.1854  715.689   10.126  758.732   20.816  702.345   11.590  275.055   3.7839  264.891   2.1877 10.16461 4.370780 
1 1 1   15   12    4 o  209.595   1.9261  436.120   7.5726  450.966   13.357  429.088   9.1927  212.148   3.1480  207.042   2.2200 5.106476 3.852102 
1 1 1   15   12    5 f  185.577   1.8280  342.640   6.1612  350.128   11.488  339.616   7.2999  186.939   3.0726  184.214   1.9814 2.725555 3.656030 
1 1 1   15   12    6 o   32.389   5.9768   0.0000   0.0000  ?   ?    10.900   3.7263  ?   ?    32.389   5.9768      ?      ? 
1 1 1   15   12    7 o  173.967   1.8305  302.270   5.5320  304.671   11.034  301.464   6.3936  174.368   3.1639  173.566   1.8418 0.8019257 3.661000 
1 1 1   15   12    8 o   59.596   2.7761   37.583   2.9366   31.268   5.3709   40.276   3.5074   55.780   4.8144   63.411   2.7656 -7.631710 5.552147 
1 1 1   15   12    9 o  120.406   1.9368  141.014   4.0474  153.718   8.2364  136.969   4.6472  123.830   3.3257  116.982   1.9863 6.847916 3.873682 
1 1 1   15   12   10 o   83.630   2.6014   70.361   4.2371   69.277   6.7889   71.053   5.4229   83.070   4.0863   84.190   3.2206 -1.120277 5.202852 
1 1 1   15   12   11 o   62.159   3.3679   36.324   3.2874   43.045   7.8330   34.887   3.6219   65.321   5.9957   58.997   3.0695 6.324188 6.735790 
1 1 1   15   12   12 o   28.295   6.0205   5.7932   2.9437   13.349   7.3787   4.3629   3.2102   35.574   9.9726   21.017   6.7479 14.55692 12.04101 
1 1 1   15   12   13 o  174.203   2.2490  309.545   5.8749  296.296   14.116  312.320   6.4610  171.757   4.1094  176.649   1.8288 -4.892334 4.497992 
1 1 1   15   12   14 o   70.282   2.7450   51.738   3.2578   45.570   6.5329   53.779   3.7585   67.294   4.8540   73.270   2.5648 -5.975807 5.489939 
1 1 1   15   12   15 o   84.210   2.7195   71.010   3.8015   71.572   8.0933   70.851   4.3060   84.325   4.7988   84.095   2.5602 0.2303543 5.439064 
1 1 1   15   12   16 o   30.448   5.0725   8.6552   2.9562   14.269   5.1984   5.9722   3.5939   36.859   7.3117   24.038   7.0327 12.82082 10.14492 
1 1 1   15   12   17 o   35.687   4.5485   12.366   2.9562   15.291   5.4400   11.140   3.5216   38.148   7.3939   33.225   5.2997 4.923988 9.097028 
1 1 1   15   12   18 o   44.512   4.4097   22.793   3.3761   13.586   5.4611   28.489   4.2951   35.799   7.8422   53.225   4.0349 -17.42566 8.819316 
1 1 1   15   12   19 o   84.527   2.3078   72.025   3.6942   70.694   6.3100   72.719   4.5568   83.881   3.7613   85.173   2.6750 -1.292313 4.615521 
1 1 1   15   12   20 o   38.232   4.1843   16.181   2.8945   10.228   4.4109   20.684   3.8360   31.115   7.2213   45.349   4.2294 -14.23446 8.368649 
1 1 1   15   12   21 o   84.027   2.2600   70.615   3.7890   66.985   5.1457   74.915   5.6001   81.682   3.1498   86.372   3.2418 -4.689995 4.520062 
1 1 1   15   12   22 f   20.871   5.3067   2.7464   3.1036   6.8256   4.5308  -0.8599   4.2601   25.761   7.9791   15.982   6.9984 9.779528 10.61335 
1 1 1   15   12   23 o   57.606   2.9145   33.123   3.3298   39.797   4.9546   27.626   4.4967   62.867   3.9406   52.345   4.2953 10.52217 5.829041 
1 1 1   15   12   24 o  123.670   1.9005  153.956   4.6588  149.729   7.0216  157.280   6.2268  122.118   2.8749  125.223   2.4863 -3.104553 3.800909 
1 1 1   15   12   25 o   51.176   3.7301   26.601   3.6270   26.430   6.1655   26.692   4.4853   50.936   6.0522   51.415   4.3618 -0.4792328 7.460235 
1 1 1   15   12   26 o  101.471   2.0067  103.213   4.0682  108.381   5.9183   98.585   5.6013  103.872   2.8488   99.071   2.8269 4.801788 4.013396 
1 1 1   15   12   27 o   60.721   2.7903   37.195   3.3842   38.075   4.9339   36.413   4.6507   61.388   4.0186   60.055   3.8720 1.332783 5.580513 
1 1 1   15   12   28 f   57.747   3.1164   34.047   3.5784   36.949   4.9611   30.899   5.1665   60.384   4.1080   55.111   4.6874 5.273457 6.232720 
1 1 1   15   12   29 o   20.648   5.4543   3.4027   3.0554   4.8615   4.5130   2.1683   4.1516   22.590   7.9826   18.706   7.4347 3.883982 10.90860 
1 1 1   15   12   30 o   41.716   4.1432   18.977   3.1952   13.183   4.6878   24.005   4.3666   34.929   6.9571   48.504   4.5013 -13.57472 8.286314 
1 1 1   15   12   31 o   17.871   5.6431  -0.7551   3.5645  -2.0265   7.4134  -0.3728   4.0652   19.972   8.9532   15.770   6.8717 4.201725 11.28628 
1 1 1   15   12   32 f   66.033   2.8931   44.530   3.6802   44.961   6.0894   44.282   4.6192   66.083   4.6074   65.984   3.5003 0.9884644E-01 5.786166 
1 1 1   15   12   33 o   35.326   4.7543   13.756   3.2418   7.9199   4.4787   20.179   4.6985   26.636   7.8694   44.016   5.3373 -17.37979 9.508608 
1 1 1   15   12   34 o   59.415   3.1210   36.696   3.6582   34.239   5.5331   38.604   4.8760   57.464   4.8144   61.366   3.9729 -3.902115 6.241995 
1 1 1   15   12   35 o   25.636   6.4833   7.1124   4.2525   8.2901   5.8035   5.7469   6.2489   27.000   9.0821   24.271   9.2546 2.728346 12.96658 
1 1 1   15   12   36 o   87.843   2.7971   79.887   4.9061   77.465   7.0691   82.139   6.8144   86.458   4.0882   89.228   3.8186 -2.769974 5.594185 
1 1 1   15   12   37 f   38.344   5.5185   17.186   4.0832   17.089   5.6833   17.290   5.8704   38.312   7.6879   38.375   7.9189 -0.6304550E-01 11.03692 
1 1 1   15   12   38 o   54.071   4.0415   31.765   4.3625   31.462   5.9832   32.109   6.3745   53.921   5.5480   54.221   5.8783 -0.2999725 8.082985 
1 1 1   15   12   39 o   19.255   5.7231   2.2888   3.7758   0.4783   5.1726   4.3537   5.5242   17.348   7.6505   21.162   8.5137 -3.814137 11.44613 
1 1 1   15   12   40 o   22.728   6.9134   4.4911   5.7413   2.0488   8.7905   6.3079   7.5817   21.642   9.7244   23.814   9.8293 -2.172201 13.82676 
1 1 1   15   12   41 o   22.451   6.9134   2.1192   5.7366   10.932   9.5935  -2.7857   7.1571   27.425   11.144   17.477   8.1852 9.947596 13.82686 
1 1 1   15   12   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   13    0 o  156.341   3.0413  245.436   9.4578  245.451   12.832  245.418   13.995  156.375   4.1091  156.308   4.4848 0.000000 0.000000 
1 1 1   15   13    1 o  214.906   1.7344  461.754   7.3356  466.055   11.468  458.776   9.5435  215.730   2.6579  214.083   2.2289 1.646194 3.468801 
1 1 1   15   13    2 o   86.972   2.1186   77.883   3.5740   64.891   5.4796   87.503   4.7150   80.461   3.4051   93.483   2.5219 -13.02229 4.237278 
1 1 1   15   13    3 o  228.260   2.0429   0.0000   0.0000  ?   ?   521.470   9.3264  ?   ?   228.260   2.0429      ?      ? 
1 1 1   15   13    4 o  191.379   1.9787   0.0000   0.0000  ?   ?   366.553   7.5736  ?   ?   191.379   1.9787      ?      ? 
1 1 1   15   13    5 o   98.608   2.1224   0.0000   0.0000  ?   ?    97.325   4.1856  ?   ?    98.608   2.1224      ?      ? 
1 1 1   15   13    6 o  170.662   2.2572  286.729   6.4817  301.479   13.685  282.463   7.3597  173.344   3.9472  167.980   2.1906 5.363449 4.514353 
1 1 1   15   13    7 o  234.246   2.3942  551.795   8.2794  547.579   20.474  552.619   9.0526  233.510   4.3839  234.982   1.9262 -1.472748 4.788424 
1 1 1   15   13    8 o   61.620   3.6843   41.656   3.5797   32.615   7.6211   44.215   4.0548   56.817   6.7068   66.424   3.0522 -9.606720 7.368630 
1 1 1   15   13    9 o   95.964   2.5406   93.827   3.7523   90.100   8.7297   94.672   4.1558   94.681   4.6100   97.246   2.1367 -2.565132 5.081159 
1 1 1   15   13   10 o   98.103   2.5498   92.171   3.7263  103.242   9.3815   90.097   4.0603  101.340   4.6287   94.866   2.1400 6.474022 5.099505 
1 1 1   15   13   11 o   77.991   2.5979   61.850   3.4223   59.508   7.0267   62.578   3.9184   76.937   4.5665   79.045   2.4786 -2.107239 5.195816 
1 1 1   15   13   12 o   87.104   2.3502   78.705   3.4570   71.192   6.9852   81.141   3.9783   84.187   4.1486   90.022   2.2097 -5.834274 4.700403 
1 1 1   15   13   13 o  159.205   1.8322  253.965   5.0184  253.820   10.133  254.012   5.7765  159.102   3.1846  159.308   1.8130 -0.2057495 3.664487 
1 1 1   15   13   14 o  150.536   1.8390  227.786   4.8335  225.514   9.5228  228.575   5.6098  149.958   3.1752  151.113   1.8562 -1.155441 3.677908 
1 1 1   15   13   15 o  145.448   2.6674  212.011   5.1498  213.068   14.506  211.858   5.5086  145.422   4.9876  145.475   1.8933 -0.5264282E-01 5.334836 
1 1 1   15   13   16 o  100.747   1.9901  101.695   3.8083  101.965   6.5010  101.554   4.6989  100.809   3.2244  100.685   2.3335 0.1234818 3.980197 
1 1 1   15   13   17 o   93.036   2.1945   87.209   3.7631   85.894   6.7747   87.796   4.5254   92.466   3.6634   93.606   2.4173 -1.139587 4.389001 
1 1 1   15   13   18 o   46.589   3.6862   21.649   3.3163   22.894   5.5209   20.947   4.1479   47.573   5.8026   45.606   4.5476 1.967255 7.372301 
1 1 1   15   13   19 f  158.221   1.7552  252.202   5.2892  246.288   8.9172  255.413   6.5696  156.734   2.8447  159.709   2.0567 -2.974976 3.510333 
1 1 1   15   13   20 o  157.274   1.8159  246.974   5.5182  251.700   9.1010  244.227   6.9393  158.412   2.8726  156.137   2.2222 2.275238 3.631759 
1 1 1   15   13   21 o   99.076   1.8984   98.507   3.7385   98.124   5.6010   98.816   5.0205   98.884   2.8321   99.267   2.5288 -0.3831253 3.796775 
1 1 1   15   13   22 o   73.702   2.4895   55.423   3.6074   44.747   5.1838   65.447   5.0232   66.675   3.8874   80.730   3.1111 -14.05508 4.979021 
1 1 1   15   13   23 f   22.520   5.3256   4.1466   3.0143   8.0158   4.5516   1.1240   4.0229   27.550   7.8679   17.489   7.1795 10.06090 10.65123 
1 1 1   15   13   24 o   82.397   2.3089   67.579   3.7711   73.158   5.8122   63.523   4.9559   85.285   3.4075   79.509   3.1165 5.776741 4.617792 
1 1 1   15   13   25 o   62.947   2.9540   40.401   3.6670   37.064   5.5293   43.022   4.8996   60.546   4.5662   65.348   3.7489 -4.802166 5.907958 
1 1 1   15   13   26 o   63.470   2.6744   40.589   3.3915   41.423   4.9273   39.838   4.6751   64.080   3.8447   62.860   3.7187 1.220211 5.348820 
1 1 1   15   13   27 o   53.079   3.3923   28.861   3.5715   31.729   4.9296   25.691   5.1816   55.945   4.4057   50.214   5.1595 5.730709 6.784604 
1 1 1   15   13   28 o   47.509   3.4844   23.157   3.2933   21.303   4.7704   24.845   4.5521   45.623   5.2281   49.396   4.6078 -3.773262 6.968898 
1 1 1   15   13   29 o   18.876   5.2658   1.8568   3.0397   4.1910   4.3859  -0.3006   4.2166   21.553   7.8438   16.200   7.0278 5.352970 10.53163 
1 1 1   15   13   30 o   43.533   4.3823   21.610   3.3671   14.753   5.4386   25.871   4.2876   36.683   7.6623   50.383   4.2550 -13.69958 8.764518 
1 1 1   15   13   31 o   40.912   3.7681   17.481   3.0498   15.010   4.3907   19.785   4.2395   37.970   5.7818   43.854   4.8336 -5.884224 7.536116 
1 1 1   15   13   32 o   38.910   3.8696   15.752   3.0041   15.944   4.4130   15.587   4.1010   39.080   5.6462   38.739   5.2931 0.3404198 7.739267 
1 1 1   15   13   33 o   45.028   4.0847   21.208   3.6034   22.149   5.7445   20.597   4.6269   45.631   6.2945   44.425   5.2075 1.205967 8.169391 
1 1 1   15   13   34 o   49.138   3.6642   24.936   3.5701   26.952   5.4914   23.460   4.6985   50.752   5.4101   47.524   4.9433 3.227867 7.328391 
1 1 1   15   13   35 o   24.998   5.4389   6.8964   3.5313   0.2534   5.5320   11.465   4.5875   18.317   7.9984   31.678   7.3725 -13.36110 10.87782 
1 1 1   15   13   36 o   70.265   3.0926   51.004   4.3241   57.301   6.5147   46.046   5.7812   74.087   4.3967   66.443   4.3505 7.644272 6.185282 
1 1 1   15   13   37 o   41.668   6.6729   23.690   5.2091   26.645   6.1398   16.096   9.8412   49.369   6.2183   33.966   11.809 15.40300 13.34588 
1 1 1   15   13   38 o   59.471   3.7592   38.267   4.4597   40.664   6.2549   35.788   6.3605   61.560   5.0803   57.382   5.5423 4.178646 7.518400 
1 1 1   15   13   39 o   65.084   5.0456   49.574   6.3563   47.930   10.152   50.633   8.1520   62.906   8.0691   67.263   6.0598 -4.357262 10.09116 
1 1 1   15   13   40 o   24.219   7.0413   6.6299   5.6999   2.4687   8.9726   9.4453   7.3803   21.950   9.8446   26.489   10.070 -4.538572 14.08264 
1 1 1   15   13   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   13   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   14    0 o  214.644   2.7970  452.926   11.087  439.053   13.244  485.427   20.271  209.354   3.1646  219.934   4.6129 0.000000 0.000000 
1 1 1   15   14    1 f   70.779   2.5511   50.716   3.5667   46.560   5.3489   54.044   4.7861   68.125   3.9258   73.433   3.2588 -5.307800 5.102188 
1 1 1   15   14    2 o   93.482   2.2620   81.836   3.6446   99.078   7.6656   76.799   4.1428   99.382   3.8567   87.583   2.3651 11.79812 4.524096 
1 1 1   15   14    3 o   61.241   2.8133   0.0000   0.0000  ?   ?    37.569   3.4458  ?   ?    61.241   2.8133      ?      ? 
1 1 1   15   14    4 o  120.392   2.3406  141.132   4.1214  151.457   10.511  139.256   4.4802  122.823   4.2787  117.960   1.8990 4.862160 4.681229 
1 1 1   15   14    5 o  112.324   2.2493  125.240   3.9283  128.391   9.1721  124.533   4.3472  113.102   4.0548  111.547   1.9486 1.554993 4.498693 
1 1 1   15   14    6 o  141.058   1.8690  198.072   4.8051  202.264   8.9034  196.349   5.7077  142.059   3.1337  140.058   2.0376 2.001328 3.737907 
1 1 1   15   14    7 o  147.782   1.8469  218.904   5.0855  218.325   9.0062  219.175   6.1618  147.595   3.0510  147.969   2.0821 -0.3745728 3.693754 
1 1 1   15   14    8 o  117.991   1.9006  139.532   3.9759  139.319   7.6661  139.610   4.6502  117.881   3.2516  118.101   1.9687 -0.2197876 3.801208 
1 1 1   15   14    9 o   81.728   2.3005   68.309   3.3154   64.119   6.3437   69.884   3.8887   79.916   3.9690   83.540   2.3275 -3.623810 4.601066 
1 1 1   15   14   10 o   36.992   4.6361   14.602   2.8391   13.127   5.7227   15.084   3.2699   35.234   8.2566   38.749   4.2193 -3.515331 9.272176 
1 1 1   15   14   11 o  180.196   1.8110  322.018   5.6157  331.642   11.420  318.948   6.4494  181.877   3.1394  178.515   1.8064 3.361511 3.622001 
1 1 1   15   14   12 o  157.309   1.8245  253.813   5.0681  235.229   9.6447  260.902   5.9568  153.168   3.1484  161.451   1.8448 -8.282913 3.649065 
1 1 1   15   14   13 o  117.174   2.1338  137.800   4.4579  137.325   8.5137  137.980   5.2326  116.966   3.6394  117.382   2.2289 -0.4162445 4.267673 
1 1 1   15   14   14 o  106.408   2.2199  113.652   4.3197  113.347   7.9104  113.782   5.1564  106.242   3.7228  106.574   2.4192 -0.3324432 4.439802 
1 1 1   15   14   15 o  129.592   2.9188  169.178   5.2813  168.413   13.975  169.305   5.7043  129.167   5.4097  130.017   2.1937 -0.8495178 5.837536 
1 1 1   15   14   16 o   77.389   2.6570   58.067   3.7777   65.521   7.0582   55.074   4.4722   80.682   4.3741   74.097   3.0178 6.584679 5.314098 
1 1 1   15   14   17 o  193.864   1.8221  377.449   6.9875  371.484   10.657  381.947   9.2545  192.484   2.7683  195.245   2.3700 -2.760986 3.644197 
1 1 1   15   14   18 o   32.589   5.8261   11.466   3.8643   8.2995   5.7184   14.127   5.2424   28.547   8.9887   36.632   7.4146 -8.084988 11.65219 
1 1 1   15   14   19 o  132.568   1.9705  175.061   5.1091  181.637   8.1936  170.877   6.5352  134.558   3.0446  130.579   2.5024 3.978775 3.941019 
1 1 1   15   14   20 o  102.971   2.3095  106.742   4.7422  103.039   6.9036  110.050   6.5252  101.255   3.4090  104.687   3.1166 -3.431145 4.618914 
1 1 1   15   14   21 o   91.645   2.2259   85.488   3.8526   80.795   6.5497   87.972   4.7638   89.628   3.6539   93.662   2.5431 -4.034782 4.451734 
1 1 1   15   14   22 o  156.290   1.5589  245.586   4.8222  239.178   7.3164  250.508   6.4120  154.455   2.3685  158.125   2.0275 -3.670242 3.117751 
1 1 1   15   14   23 o  150.154   1.7840  227.208   5.3211  215.904   7.8832  236.669   7.2119  146.676   2.6873  153.632   2.3471 -6.956116 3.567982 
1 1 1   15   14   24 o   63.064   2.8196   40.356   3.5165   38.147   5.3017   42.092   4.6989   61.469   4.3125   64.659   3.6336 -3.189346 5.639215 
1 1 1   15   14   25 o   53.948   3.4584   29.535   3.7230   28.806   5.4099   30.191   5.1312   53.287   5.0763   54.609   4.6981 -1.322723 6.916714 
1 1 1   15   14   26 o   47.962   3.3649   23.366   3.2213   22.928   4.6791   23.760   4.4415   47.510   4.9243   48.415   4.5870 -0.9045639 6.729714 
1 1 1   15   14   27 o   23.810   5.3652   5.5820   2.8985   7.7384   4.4640   4.0103   3.8111   26.861   7.8313   20.760   7.3357 6.100674 10.73041 
1 1 1   15   14   28 f   51.175   3.2018   26.802   3.2597   24.635   4.7202   28.777   4.5070   49.130   4.8038   53.220   4.2343 -4.089859 6.403555 
1 1 1   15   14   29 o   34.584   4.9272   12.736   3.2503   14.210   5.0834   11.716   4.2272   36.186   7.2800   32.982   6.6416 3.203373 9.854341 
1 1 1   15   14   30 o   30.841   4.9680   10.462   2.9921   9.4870   4.4232   11.284   4.0626   29.352   7.5050   32.331   6.5115 -2.978701 9.936026 
1 1 1   15   14   31 o   18.943   5.0384   2.2367   2.8990  -1.7029   4.2747   5.5915   3.9447   14.941   6.7436   22.944   7.4877 -8.002887 10.07678 
1 1 1   15   14   32 o   30.890   5.0360   10.638   3.0796   8.1337   4.3403   13.177   4.3705   26.993   7.6749   34.788   6.5224 -7.794949 10.07202 
1 1 1   15   14   33 o   31.276   5.1943   11.062   3.2115   12.850   4.5007   9.2071   4.5839   34.082   6.8437   28.470   7.8159 5.611738 10.38866 
1 1 1   15   14   34 o   26.265   6.2435   6.1667   3.7352   12.511   6.8396   3.4705   4.4588   32.325   9.7621   20.205   7.7864 12.11968 12.48705 
1 1 1   15   14   35 o   44.094   6.0319   20.294   4.2957   27.478   9.6535   18.520   4.7968   46.584   10.597   41.604   5.7648 4.979374 12.06381 
1 1 1   15   14   36 o   52.385   3.9915   29.560   4.1656   27.594   6.0020   31.386   5.7861   50.505   5.9419   54.266   5.3313 -3.760220 7.983033 
1 1 1   15   14   37 o   51.900   4.4339   30.532   4.3044   32.860   5.3901   26.432   7.1513   55.678   4.8405   48.123   7.4302 7.555229 8.867833 
1 1 1   15   14   38 o   32.790   11.262   15.747   8.9277   15.747   8.9277  ?   ?    32.790   11.262  ?   ?       ?      ? 
1 1 1   15   14   39 o   34.504   6.5032   9.9871   4.6955   33.198   9.6823   2.8496   5.3691   49.539   10.122   19.469   8.1673 30.06934 13.00638 
1 1 1   15   14   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   14   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15    0 o  255.276   2.8544  648.528   12.486  644.030   14.325  662.748   25.471  253.615   2.8249  256.936   4.9608 0.000000 0.000000 
1 1 1   15   15    1 o   32.348   5.1398   11.199   3.2267   9.5273   4.9324   12.449   4.2662   30.118   8.0367   34.578   6.4095 -4.460192 10.27954 
1 1 1   15   15    2 o  271.364   1.6759  737.168   9.0148  738.620   13.699  736.059   11.972  271.577   2.5222  271.152   2.2077 0.4247437 3.351894 
1 1 1   15   15    3 o   95.532   3.0908   93.594   3.9134   89.108   10.892   94.259   4.1935   94.030   5.7917   97.034   2.1608 -3.004440 6.181652 
1 1 1   15   15    4 o  277.200   2.8125  775.050   10.573  766.127   28.926  776.427   11.359  275.893   5.2423  278.507   2.0393 -2.614197 5.624932 
1 1 1   15   15    5 o   61.319   2.8375   35.725   3.2919   43.991   5.8984   31.985   3.9673   66.167   4.4572   56.472   3.5126 9.695553 5.674964 
1 1 1   15   15    6 o  182.500   1.8136  331.137   6.0039  339.453   11.226  327.806   7.1053  184.032   3.0501  180.968   1.9631 3.063507 3.627268 
1 1 1   15   15    7 o   62.877   2.9633   39.940   3.3000   39.210   6.3429   40.211   3.8641   62.416   5.0812   63.338   3.0504 -0.9222984 5.926512 
1 1 1   15   15    8 o   82.601   2.3576   68.749   3.2632   67.824   6.8209   69.023   3.7161   82.175   4.1502   83.027   2.2379 -0.8523026 4.715134 
1 1 1   15   15    9 o  137.213   1.8208  187.401   4.5190  191.401   8.4827  185.815   5.3399  138.179   3.0694  136.246   1.9596 1.932861 3.641657 
1 1 1   15   15   10 o  129.329   1.9427  163.419   4.6150  178.106   8.5640  157.409   5.4785  133.275   3.2129  125.384   2.1847 7.891045 3.885314 
1 1 1   15   15   11 o  213.686   1.8932  452.785   7.4200  469.359   13.648  445.830   8.8407  216.352   3.1541  211.020   2.0948 5.332291 3.786326 
1 1 1   15   15   12 o  123.526   2.0244  149.857   4.5859  160.671   8.5030  145.422   5.4458  126.550   3.3595  120.502   2.2596 6.047836 4.048750 
1 1 1   15   15   13 o  229.675   2.3635  534.948   8.0717  520.873   19.682  537.794   8.8503  227.576   4.3242  231.775   1.9092 -4.198837 4.726945 
1 1 1   15   15   14 o   98.719   2.2461   98.553   3.7551   96.302   7.7120   99.252   4.2991   97.888   3.9392   99.550   2.1593 -1.662117 4.492166 
1 1 1   15   15   15 o  273.236   2.8576  733.510   10.281  773.975   29.575  727.948   10.965  276.857   5.3412  269.615   2.0334 7.242188 5.715194 
1 1 1   15   15   16 o  160.024   1.8632  260.262   5.1683  249.515   10.209  263.966   5.9931  157.674   3.2373  162.374   1.8455 -4.700638 3.726368 
1 1 1   15   15   17 o   42.158   4.4954   18.411   3.0155   18.065   6.4388   18.509   3.4130   41.403   8.0635   42.912   3.9767 -1.509739 8.990760 
1 1 1   15   15   18 o  116.236   1.9674  136.738   4.4017  130.618   7.2045  140.382   5.5600  114.098   3.1572  118.374   2.3485 -4.275887 3.934859 
1 1 1   15   15   19 o   50.460   3.5482   26.237   3.3844   24.102   5.6920   27.405   4.2092   48.748   5.8383   52.172   4.0340 -3.424343 7.096341 
1 1 1   15   15   20 o   85.436   2.3169   73.538   3.6791   72.779   6.5306   73.891   4.4529   85.038   3.8398   85.834   2.5939 -0.7960358 4.633827 
1 1 1   15   15   21 o   35.598   4.7263   11.521   3.1283   18.980   5.7245   8.3451   3.7354   43.143   6.6343   28.052   6.7333 15.09101 9.452583 
1 1 1   15   15   22 o  104.096   2.2244  108.773   4.5401  109.424   7.1745  108.338   5.8634  104.307   3.4391  103.885   2.8221 0.4218903 4.448784 
1 1 1   15   15   23 o   54.873   3.1867   30.662   3.4659   28.018   5.1099   32.916   4.7167   52.619   4.8555   57.126   4.1283 -4.507095 6.373303 
1 1 1   15   15   24 o   48.934   4.4623   22.334   3.9574   19.780   4.5944   29.677   7.7901   44.151   5.2030   53.716   7.2511 -9.564880 8.924699 
1 1 1   15   15   25 o  117.138   1.9855  138.405   4.5838  134.620   7.0609  141.162   6.0264  115.698   3.0514  118.578   2.5411 -2.880379 3.970944 
1 1 1   15   15   26 o   90.026   2.0932   81.560   3.7634   81.701   5.4744   81.433   5.1821   90.085   3.0385   89.967   2.8800 0.1174927 4.186492 
1 1 1   15   15   27 o   63.828   3.0140   41.370   3.8338   41.540   5.6707   41.227   5.2030   63.907   4.4366   63.748   4.0809 0.1591187 6.028072 
1 1 1   15   15   28 o   34.203   4.8461   12.048   3.2372   16.407   5.0136   8.9311   4.2394   39.774   6.3026   28.631   7.3632 11.14311 9.692176 
1 1 1   15   15   29 o   52.575   3.0073   28.154   3.1611   28.900   4.5391   27.452   4.4049   53.248   4.2622   51.901   4.2435 1.347244 6.014502 
1 1 1   15   15   30 o   24.428   5.1244   6.3347   2.9533   2.3541   4.3449   9.7529   4.0263   19.030   7.5924   29.827   6.8842 -10.79712 10.24877 
1 1 1   15   15   31 o   30.074   4.8077   10.228   2.9756   5.6530   4.3730   14.173   4.0606   23.265   7.8837   36.883   5.5047 -13.61805 9.615384 
1 1 1   15   15   32 o   33.011   4.9623   12.101   3.1729   11.434   4.3973   12.825   4.5827   32.023   7.0559   34.000   6.9792 -1.976307 9.924500 
1 1 1   15   15   33 o   19.342   5.3959   2.4091   3.1680   4.5666   4.5571   0.3913   4.4071   21.782   7.9888   16.901   7.2555 4.881365 10.79186 
1 1 1   15   15   34 o   78.531   2.7050   62.077   4.1649   69.950   6.7218   57.171   5.3063   82.342   4.0816   74.721   3.5507 7.621231 5.409932 
1 1 1   15   15   35 o   45.146   4.4581   22.215   4.0213   21.609   5.7543   22.794   5.6220   44.444   6.4737   45.849   6.1311 -1.404999 8.916236 
1 1 1   15   15   36 f   50.333   6.0861   28.051   5.8107   39.502   9.7967   21.836   7.2172   58.155   8.4229   42.512   8.7872 15.64288 12.17210 
1 1 1   15   15   37 o   47.454   6.4157   28.345   5.7376   25.503   9.2233   30.140   7.3282   43.475   10.672   51.432   7.1241 -7.957291 12.83148 
1 1 1   15   15   38 o   65.764   7.7930   51.616   10.250   51.616   10.250  ?   ?    65.764   7.7930  ?   ?       ?      ? 
1 1 1   15   15   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16    0 o  191.460   2.6484  362.685   8.6577  358.217   9.9053  377.147   17.820  189.132   2.6197  193.788   4.6036 0.000000 0.000000 
1 1 1   15   16    1 f  125.305   1.8064  157.725   4.4939  161.359   6.0417  153.224   6.7236  126.939   2.3798  123.671   2.7183 3.267677 3.612854 
1 1 1   15   16    2 o  138.083   1.7264  190.240   4.7311  196.505   7.1983  185.475   6.2774  140.066   2.5696  136.100   2.3062 3.965866 3.452722 
1 1 1   15   16    3 o  139.676   2.0058  196.876   5.4549  189.211   8.6892  201.861   7.0079  137.383   3.1624  141.970   2.4681 -4.586914 4.011507 
1 1 1   15   16    4 o   80.774   3.3017   69.282   3.5917   60.690   9.5951   70.683   3.8732   77.531   6.1879   84.017   2.3050 -6.485832 6.603324 
1 1 1   15   16    5 o  254.391   1.9233  650.871   8.6290  643.038   16.731  653.710   10.072  253.231   3.3036  255.551   1.9706 -2.320496 3.846659 
1 1 1   15   16    6 o   51.798   3.2587   27.294   2.9583   26.312   5.7514   27.647   3.4496   51.087   5.6290   52.508   3.2848 -1.420334 6.517333 
1 1 1   15   16    7 o  252.817   1.9812  638.216   9.0830  645.803   16.937  635.153   10.761  253.760   3.3372  251.873   2.1363 1.886703 3.962403 
1 1 1   15   16    8 o   46.671   3.5436   19.275   2.9742   28.329   6.0199   16.352   3.4208   53.000   5.6791   40.342   4.2398 12.65837 7.087222 
1 1 1   15   16    9 o  170.825   1.8546  290.718   5.7666  296.302   10.704  288.435   6.8447  171.909   3.1134  169.741   2.0162 2.168503 3.709244 
1 1 1   15   16   10 o   33.606   4.9325   11.884   3.0489   11.051   5.4165   12.271   3.6888   32.320   8.3294   34.892   5.2860 -2.572193 9.865089 
1 1 1   15   16   11 o  169.238   1.8421  291.016   5.6269  277.581   10.416  296.552   6.6865  166.366   3.1304  172.111   1.9425 -5.744659 3.684140 
1 1 1   15   16   12 o  113.895   1.9613  129.404   3.8364  131.263   7.7944  128.810   4.4071  114.363   3.4077  113.428   1.9427 0.9356995 3.922602 
1 1 1   15   16   13 f   54.749   3.2952   27.109   3.0583   36.215   6.7156   24.726   3.4352   59.871   5.6084   49.628   3.4610 10.24293 6.590373 
1 1 1   15   16   14 o   63.082   3.0545   35.901   3.2378   48.000   7.2040   32.838   3.6245   68.958   5.2234   57.206   3.1680 11.75285 6.109036 
1 1 1   15   16   15 o  128.660   2.1603   0.0000   0.0000  ?   ?   165.802   5.5589  ?   ?   128.660   2.1603      ?      ? 
1 1 1   15   16   16 o   52.408   3.6963   29.617   3.3921   23.584   6.2453   32.142   4.0399   48.238   6.4734   56.577   3.5702 -8.339100 7.392635 
1 1 1   15   16   17 o   17.407   5.3545  -2.6505   3.1298   3.1364   6.2261  -4.6073   3.6205   23.042   9.1215   11.772   5.6110 11.26969 10.70909 
1 1 1   15   16   18 o  119.479   2.1805  143.083   4.9876  144.100   8.3791  142.525   6.2070  119.740   3.4989  119.218   2.6032 0.5224380 4.361053 
1 1 1   15   16   19 o  110.015   2.1604  121.797   4.6332  120.307   7.4107  122.753   5.9365  109.411   3.3866  110.620   2.6833 -1.209389 4.320800 
1 1 1   15   16   20 o   54.791   3.3012   29.470   3.3852   32.684   6.0866   28.030   4.0734   56.812   5.3568   52.771   3.8595 4.041126 6.602369 
1 1 1   15   16   21 o  152.070   1.7508  227.376   4.9788  244.698   8.9137  219.522   6.0024  156.123   2.8547  148.017   2.0276 8.106400 3.501503 
1 1 1   15   16   22 o   89.934   2.5207   83.777   4.0134   76.193   7.5603   86.753   4.7357   86.878   4.3511   92.991   2.5463 -6.112885 5.041422 
1 1 1   15   16   23 o   78.415   2.4856   61.865   3.5008   61.953   6.6104   61.831   4.1271   78.342   4.2190   78.489   2.6291 -0.1475906 4.971117 
1 1 1   15   16   24 o   76.205   2.1472   58.829   3.1995   56.167   5.0257   60.644   4.1488   74.698   3.3640   77.712   2.6693 -3.014244 4.294390 
1 1 1   15   16   25 o   64.851   2.5419   39.973   3.1420   50.651   5.5536   34.946   3.8104   70.797   3.9222   58.904   3.2344 11.89270 5.083811 
1 1 1   15   16   26 o   24.094   6.0491   5.4685   3.6902   6.6629   5.1826   4.2402   5.2557   25.575   8.5825   22.613   8.5267 2.961855 12.09810 
1 1 1   15   16   27 o   52.308   2.9567   27.713   3.0844   28.810   4.5693   26.795   4.1805   53.234   4.2917   51.382   4.0681 1.852432 5.913337 
1 1 1   15   16   28 o   33.788   4.5681   11.926   3.0122   14.529   4.5357   9.8718   4.0289   37.423   6.0599   30.153   6.8371 7.270624 9.136127 
1 1 1   15   16   29 o   48.559   3.1914   24.151   3.0926   25.904   4.3679   22.390   4.3794   50.370   4.3358   46.748   4.6841 3.621799 6.382780 
1 1 1   15   16   30 o   28.798   4.9581   9.0787   2.8477   11.257   4.2083   7.2385   3.8678   32.006   6.7812   25.591   7.2352 6.415251 9.916291 
1 1 1   15   16   31 o   20.688   5.3254   3.8277   2.9718   5.7878   4.0824   1.6181   4.3345   23.282   7.6173   18.094   7.4441 5.188658 10.65074 
1 1 1   15   16   32 o   26.188   5.5555   7.7205   3.1425   7.3330   4.5428   8.0760   4.3516   25.617   8.0008   26.758   7.7099 -1.140688 11.11101 
1 1 1   15   16   33 o   33.791   5.0777   12.749   3.3279   14.340   4.8442   11.328   4.5795   35.913   6.9939   31.670   7.3632 4.243006 10.15536 
1 1 1   15   16   34 o   42.974   4.2877   20.159   3.5998   18.203   5.5282   21.599   4.7432   40.754   6.7824   45.194   5.2476 -4.440460 8.575413 
1 1 1   15   16   35 o   71.263   4.3638   55.358   5.9546   54.739   9.8736   55.713   7.4650   70.075   7.0450   72.452   5.1517 -2.376335 8.727654 
1 1 1   15   16   36 o   47.751   6.4751   28.271   5.6496   26.467   9.7660   29.179   6.9262   44.357   11.039   51.145   6.7711 -6.787868 12.95023 
1 1 1   15   16   37 o   33.773   11.298   16.641   8.9812   16.641   8.9812  ?   ?    33.773   11.298  ?   ?       ?      ? 
1 1 1   15   16   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17    0 o  206.419   2.5871  424.672   9.3312  421.997   10.813  432.474   18.466  205.283   2.6347  207.553   4.4531 0.000000 0.000000 
1 1 1   15   17    1 o   73.346   2.5813   55.068   3.6235   58.098   4.5823   50.009   5.9196   76.134   3.0094   70.558   4.1948 5.575821 5.162649 
1 1 1   15   17    2 o   94.303   1.9873   89.933   3.6662   84.928   5.7338   93.395   4.7683   92.041   3.1148   96.565   2.4689 -4.524239 3.974607 
1 1 1   15   17    3 o   90.026   2.2320   82.846   3.5994   77.646   6.7143   84.943   4.2638   87.951   3.8171   92.101   2.3147 -4.149490 4.464094 
1 1 1   15   17    4 o   35.402   6.1119   15.528   3.0275   6.8459   9.7798   16.448   3.1839   30.329   11.574   40.475   3.9332 -10.14623 12.22382 
1 1 1   15   17    5 o  143.639   1.7688  210.056   4.4884  199.377   8.5902  214.067   5.2642  141.029   3.0455  146.248   1.7997 -5.218765 3.537550 
1 1 1   15   17    6 o   80.017   2.1996   62.633   3.1511   67.694   6.0953   60.787   3.6812   82.126   3.7109   77.908   2.3625 4.217995 4.399153 
1 1 1   15   17    7 f   67.474   2.8500   43.413   3.6666   53.410   6.4550   38.650   4.4551   72.887   4.4280   62.060   3.5893 10.82701 5.700067 
1 1 1   15   17    8 o   60.287   3.1083   37.265   3.3141   34.982   6.3089   38.135   3.8948   58.908   5.3548   61.667   3.1580 -2.758778 6.216680 
1 1 1   15   17    9 o  134.098   1.8833  179.093   4.3406  182.363   8.8175  178.048   4.9867  134.830   3.2699  133.366   1.8696 1.464264 3.766596 
1 1 1   15   17   10 o  124.137   1.9117  156.049   4.0931  151.268   8.1693  157.651   4.7296  122.783   3.3267  125.491   1.8844 -2.708130 3.823374 
1 1 1   15   17   11 o   92.985   2.1986   86.737   3.4810   86.714   7.1349   86.745   3.9879   92.901   3.8401   93.068   2.1424 -0.1673279 4.397274 
1 1 1   15   17   12 o   52.112   3.3878   27.076   3.2835   28.155   5.8904   26.589   3.9550   52.787   5.5794   51.437   3.8444 1.349663 6.775644 
1 1 1   15   17   13 o   75.701   2.5457   57.966   3.4591   56.646   6.5004   58.488   4.0856   75.019   4.3325   76.383   2.6744 -1.363853 5.091475 
1 1 1   15   17   14 o  198.779   1.9093  392.897   6.9289  403.997   12.822  388.319   8.2348  200.647   3.1952  196.911   2.0910 3.735870 3.818575 
1 1 1   15   17   15 o   92.887   3.3414   73.978   3.6792  104.213   12.747   71.230   3.8428  101.447   6.2825   84.328   2.2785 17.11880 6.682866 
1 1 1   15   17   16 o   97.541   2.3092   95.036   4.0582   96.521   7.6548   94.456   4.7861   97.993   3.9058   97.089   2.4648 0.9040070 4.618491 
1 1 1   15   17   17 o   85.747   2.4627   76.163   3.6060   69.503   7.1834   78.407   4.1694   83.048   4.3249   88.446   2.3570 -5.398567 4.925436 
1 1 1   15   17   18 o   42.669   4.3920   16.670   3.2827   22.494   6.8603   14.940   3.7385   46.883   7.3165   38.455   4.8609 8.428177 8.784045 
1 1 1   15   17   19 o   67.849   3.0113   48.480   3.2849   42.891   7.0524   50.029   3.7122   65.073   5.4189   70.624   2.6282 -5.550835 6.022561 
1 1 1   15   17   20 o   89.774   2.3160   83.232   3.8209   75.192   6.7518   87.021   4.6344   86.400   3.9073   93.148   2.4877 -6.747925 4.631988 
1 1 1   15   17   21 o   75.409   2.9398   55.990   3.7645   59.967   7.8692   54.810   4.2869   76.939   5.1139   73.879   2.9013 3.060486 5.879593 
1 1 1   15   17   22 o   20.099   5.5967   0.4828   2.8674   6.6904   6.3565  -1.1031   3.2129   26.762   9.4721   13.437   5.9641 13.32482 11.19333 
1 1 1   15   17   23 o   81.063   2.5184   65.971   3.8360   66.818   6.7064   65.559   4.6766   81.350   4.1219   80.776   2.8948 0.5741043 5.036842 
1 1 1   15   17   24 o   69.938   3.2422   49.000   3.9017   50.747   7.9287   48.442   4.4820   70.512   5.6222   69.364   3.2308 1.147690 6.484373 
1 1 1   15   17   25 o   63.990   3.2824   0.0000   0.0000  ?   ?    41.295   4.2009  ?   ?    63.990   3.2824      ?      ? 
1 1 1   15   17   26 o   36.253   4.2261   13.952   2.9365   12.340   4.4096   15.236   3.9363   33.917   6.7401   38.590   5.1002 -4.673290 8.452261 
1 1 1   15   17   27 o   39.169   4.3780   16.172   3.3222   13.791   4.6701   18.612   4.7269   35.829   6.7642   42.509   5.5598 -6.679863 8.755918 
1 1 1   15   17   28 o   20.186   5.4028   2.3209   3.4304   6.3177   4.4584  -3.4790   5.3707   24.495   7.9604   15.878   7.3071 8.616757 10.80562 
1 1 1   15   17   29 o   61.808   3.1401   38.978   3.7675   38.357   4.7700   40.009   6.1430   61.335   3.8884   62.280   4.9317 -0.9446373 6.280254 
1 1 1   15   17   30 o   48.102   3.2897   23.971   3.1403   22.309   4.6311   25.386   4.2727   46.446   4.9855   49.758   4.2934 -3.312595 6.579377 
1 1 1   15   17   31 o   72.511   2.4098   53.491   3.4906   49.999   4.8461   57.255   5.0320   70.034   3.4598   74.987   3.3553 -4.952400 4.819530 
1 1 1   15   17   32 o   19.537   5.2842   2.9766   2.9790   1.0574   4.2773   4.7847   4.1515   17.339   7.2824   21.735   7.6587 -4.395668 10.56835 
1 1 1   15   17   33 o   21.112   5.1413   4.2283   2.8933   7.3671   3.9968   0.7725   4.1938   25.460   7.4061   16.764   7.1332 8.695656 10.28268 
1 1 1   15   17   34 o   22.680   6.3109   4.9334   4.1434   0.4971   8.3151   6.3989   4.7790   21.505   9.5652   23.854   8.2352 -2.348833 12.62189 
1 1 1   15   17   35 o   56.507   5.1046   34.477   5.2187   39.307   9.9062   32.622   6.1398   57.884   8.5569   55.130   5.5685 2.754261 10.20925 
1 1 1   15   17   36 o   36.939   11.694   19.782   9.6657   19.782   9.6657  ?   ?    36.939   11.694  ?   ?       ?      ? 
1 1 1   15   17   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18    0 o  146.079   2.6218  204.581   6.5693  196.065   7.4855  233.122   13.704  139.880   2.6779  152.278   4.5083 0.000000 0.000000 
1 1 1   15   18    1 o  204.840   1.8118  420.251   7.2612  420.737   11.537  419.931   9.3441  204.902   2.8153  204.780   2.2815 0.1219940 3.623661 
1 1 1   15   18    2 o   74.777   2.2305   56.261   3.2575   55.143   5.1731   56.996   4.1932   74.137   3.4889   75.417   2.7800 -1.280334 4.461073 
1 1 1   15   18    3 o  135.773   1.5760  184.935   4.0294  183.570   6.9835  185.617   4.9334  135.365   2.5795  136.181   1.8113 -0.8150635 3.151948 
1 1 1   15   18    4 o  266.784   2.8085  704.072   9.7956  729.186   28.294  700.652   10.441  269.011   5.2589  264.556   1.9734 4.454681 5.616913 
1 1 1   15   18    5 o  124.081   1.9230  156.251   4.2850  149.780   8.0090  158.847   5.0720  122.200   3.2770  125.963   2.0133 -3.762291 3.846050 
1 1 1   15   18    6 o  196.330   1.7786  383.454   6.1295  391.815   12.073  380.551   7.1147  197.677   3.0538  194.984   1.8244 2.693512 3.557263 
1 1 1   15   18    7 o   72.112   2.6015   52.369   3.5888   51.663   6.0072   52.760   4.4753   71.690   4.1897   72.534   3.0850 -0.8435593 5.202941 
1 1 1   15   18    8 o   47.218   3.3702   20.918   2.8189   25.814   5.6999   19.333   3.2433   50.560   5.6368   43.877   3.6959 6.683395 6.740411 
1 1 1   15   18    9 o  107.878   2.0099  118.454   3.6241  113.435   7.5448  119.960   4.1320  106.292   3.5491  109.464   1.8874 -3.171738 4.019710 
1 1 1   15   18   10 o  177.531   1.8749  312.916   6.0802  323.243   11.254  308.659   7.2256  179.498   3.1348  175.564   2.0578 3.933716 3.749860 
1 1 1   15   18   11 f   77.500   2.6256   59.222   3.7141   63.100   6.9313   57.660   4.3990   79.175   4.3772   75.825   2.9007 3.350227 5.251120 
1 1 1   15   18   12 o  137.728   1.8702  186.301   4.4007  197.599   9.1069  182.858   5.0266  140.313   3.2452  135.144   1.8597 5.168976 3.740317 
1 1 1   15   18   13 o   72.497   2.7531   55.999   3.2473   47.351   6.7798   58.573   3.6993   68.534   4.9463   76.459   2.4191 -7.924736 5.506196 
1 1 1   15   18   14 o   96.185   2.2398   89.808   3.5065   98.033   7.8210   87.738   3.9229   98.766   3.9593   93.603   2.0955 5.162445 4.479686 
1 1 1   15   18   15 o  103.339   3.2143  104.752   4.1963  111.257   12.675  103.952   4.4471  104.806   6.0468  101.871   2.1827 2.934555 6.428660 
1 1 1   15   18   16 o   71.970   2.8930   54.747   3.3614   47.775   7.1513   56.724   3.8083   68.726   5.2028   75.213   2.5317 -6.486908 5.786023 
1 1 1   15   18   17 o   31.093   5.5709   10.204   3.0287   9.1380   6.7864   10.469   3.3844   30.023   9.8211   32.162   5.2615 -2.138800 11.14171 
1 1 1   15   18   18 o   68.821   4.0573   53.220   3.5751   41.454   9.7753   55.037   3.8412   63.564   7.6894   74.077   2.5927 -10.51349 8.114695 
1 1 1   15   18   19 o   16.990   5.2455  -0.0053   2.9472  -3.4645   6.4675   0.9013   3.3110   18.110   8.2237   15.871   6.5139 2.238882 10.49100 
1 1 1   15   18   20 f   22.796   5.8984   4.4989   3.1055   3.1655   6.7945   4.8510   3.4915   23.631   9.4688   21.960   7.0359 1.670252 11.79672 
1 1 1   15   18   21 o   27.284   5.7474   6.5427   2.8943   10.738   6.3227   5.4306   3.2554   31.738   9.3417   22.830   6.6979 8.908569 11.49473 
1 1 1   15   18   22 o   36.695   4.8319   13.003   2.9002   16.144   6.3562   12.177   3.2592   38.707   8.4445   34.682   4.6986 4.024712 9.663707 
1 1 1   15   18   23 o   49.268   4.1200   21.829   3.1340   29.775   7.8420   20.319   3.4189   53.666   7.3063   44.871   3.8097 8.794849 8.239922 
1 1 1   15   18   24 o   52.499   3.1913   25.575   2.9720   33.374   6.0519   23.096   3.4117   57.168   5.2930   47.829   3.5665 9.338806 6.382517 
1 1 1   15   18   25 o   29.367   5.1153   7.9553   2.8330   13.930   5.3008   5.5661   3.3519   35.798   7.6300   22.936   6.8154 12.86139 10.23065 
1 1 1   15   18   26 o  117.375   1.9304  140.377   4.1520  134.548   7.4944  142.958   4.9873  115.428   3.2463  119.322   2.0899 -3.893578 3.860852 
1 1 1   15   18   27 o   94.892   2.0123   90.870   3.8160   94.818   5.3882   86.898   5.4053   96.980   2.7780   92.804   2.9122 4.175812 4.024679 
1 1 1   15   18   28 o   84.506   2.0976   72.589   3.4907   69.523   5.3658   74.838   4.5962   82.866   3.2376   86.146   2.6677 -3.279823 4.195111 
1 1 1   15   18   29 o   61.690   2.6664   39.364   3.1915   36.303   5.0596   41.387   4.1129   59.507   4.2513   63.873   3.2196 -4.365459 5.332839 
1 1 1   15   18   30 o   60.975   2.6045   38.019   3.1560   37.141   4.7042   38.738   4.2559   60.259   3.9033   61.691   3.4494 -1.432510 5.209037 
1 1 1   15   18   31 o   22.756   6.1063   4.3793   3.5884   3.4657   4.3059   6.4562   6.4921   20.111   7.6781   25.401   9.4972 -5.290552 12.21270 
1 1 1   15   18   32 o   50.789   3.6506   25.982   3.6256   32.148   5.9420   22.325   4.5762   55.313   5.3712   46.265   4.9456 9.048328 7.301299 
1 1 1   15   18   33 o   30.627   6.9715   9.1110   4.2472   18.160   9.0379   6.5461   4.8116   37.091   11.226   24.162   8.2697 12.92873 13.94297 
1 1 1   15   18   34 o   31.150   7.8497   10.943   7.2190   21.603   10.023  -0.5457   10.406   39.534   11.793   22.766   10.363 16.76775 15.69942 
1 1 1   15   18   35 o   30.223   11.300   12.128   9.1899   12.128   9.1899  ?   ?    30.223   11.300  ?   ?       ?      ? 
1 1 1   15   18   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19    0 o  307.868   3.0489  946.756   16.340  942.435   18.904  959.524   32.495  306.732   3.0821  309.005   5.2615 0.000000 0.000000 
1 1 1   15   19    1 o  106.300   1.7771  112.481   3.6984  116.687   5.9130  109.779   4.7401  107.903   2.7400  104.697   2.2637 3.206284 3.554114 
1 1 1   15   19    2 o  192.584   1.6149  373.006   6.1131  362.809   9.5031  380.204   7.9844  190.301   2.4969  194.868   2.0487 -4.567093 3.229762 
1 1 1   15   19    3 o  142.100   1.9267  200.860   4.5315  205.074   9.7214  199.691   5.1220  142.958   3.4001  141.243   1.8132 1.714935 3.853350 
1 1 1   15   19    4 o   88.019   3.1736   74.356   3.5601   82.724   10.770   73.330   3.7722   90.468   5.9521   85.570   2.2041 4.898186 6.347138 
1 1 1   15   19    5 o  138.128   1.7988  192.520   4.4047  188.264   8.4490  194.108   5.1616  137.008   3.0834  139.249   1.8534 -2.240265 3.597528 
1 1 1   15   19    6 o   58.962   2.9571   31.411   3.2219   44.701   6.1661   26.420   3.7788   66.633   4.6269   51.291   3.6837 15.34253 5.914200 
1 1 1   15   19    7 o   79.138   2.4807   61.721   3.4757   65.373   6.8113   60.435   4.0415   80.621   4.2243   77.655   2.6022 2.966087 4.961458 
1 1 1   15   19    8 o   84.425   2.3581   74.472   3.3904   65.908   6.7254   77.390   3.9258   80.951   4.1540   87.898   2.2332 -6.947624 4.716203 
1 1 1   15   19    9 o  162.340   1.8926  265.086   5.6301  261.955   10.251  266.438   6.7372  161.570   3.1722  163.110   2.0652 -1.539139 3.785230 
1 1 1   15   19   10 o   92.100   2.2888   86.293   3.8032   82.421   7.0454   87.886   4.5181   90.547   3.8904   93.652   2.4122 -3.105110 4.577553 
1 1 1   15   19   11 o  102.352   2.1012  103.009   3.6770  109.072   7.5978  101.155   4.2019  104.203   3.6457  100.502   2.0905 3.701614 4.202475 
1 1 1   15   19   12 o   88.532   2.2880   75.524   3.2772   84.022   7.4015   73.451   3.6550   91.424   4.0479   85.641   2.1339 5.782379 4.575964 
1 1 1   15   19   13 o   93.034   2.3156   84.813   3.5282   90.446   7.7596   83.345   3.9614   94.845   4.0907   91.223   2.1713 3.621391 4.631204 
1 1 1   15   19   14 o   33.334   5.0310   12.812   2.7203   9.1078   5.9967   13.772   3.0524   29.676   9.1772   36.992   4.1257 -7.316137 10.06195 
1 1 1   15   19   15 o  151.650   2.7656  230.032   5.4609  233.461   15.757  229.564   5.8217  151.909   5.1862  151.392   1.9227 0.5165558 5.531141 
1 1 1   15   19   16 o   32.872   5.2531   11.020   2.8845   11.578   6.3713   10.876   3.2350   32.938   9.2776   32.807   4.9303 0.1305542 10.50627 
1 1 1   15   19   17 o   25.935   5.8567   6.2027   2.8693   7.6842   6.6730   5.8666   3.1781   28.241   9.7329   23.630   6.5172 4.610277 11.71338 
1 1 1   15   19   18 o  128.007   2.0151  165.647   4.2917  162.411   9.0446  166.587   4.8755  127.056   3.5593  128.958   1.8903 -1.902298 4.030149 
1 1 1   15   19   19 o   24.707   5.9032   5.0926   2.8082   7.7280   6.7622   4.5433   3.0870   28.283   9.7929   21.131   6.5945 7.151970 11.80631 
1 1 1   15   19   20 o   30.794   5.4359   12.864   3.0722   0.1413   8.3552   14.853   3.3036   23.232   9.9824   38.356   4.3065 -15.12346 10.87170 
1 1 1   15   19   21 f  148.654   2.5254  223.533   5.0431  221.204   13.941  223.883   5.4095  147.817   4.7157  149.491   1.8093 -1.674255 5.050895 
1 1 1   15   19   22 o   86.678   2.6977   77.196   3.6000   73.633   8.3437   78.011   3.9906   85.174   4.8981   88.183   2.2627 -3.009125 5.395436 
1 1 1   15   19   23 o  138.653   1.8226  193.497   4.5582  192.468   8.5357  193.907   5.3913  138.249   3.0871  139.058   1.9385 -0.8097229 3.645259 
1 1 1   15   19   24 f   58.701   3.0209   36.676   3.0473   31.627   5.9044   38.509   3.5577   55.565   5.3130   61.836   2.8768 -6.270279 6.041857 
1 1 1   15   19   25 o   70.743   2.6437   51.133   3.2445   49.768   6.4133   51.602   3.7613   69.876   4.5890   71.609   2.6263 -1.732887 5.287405 
1 1 1   15   19   26 o   43.870   3.6019   18.488   2.8755   22.914   5.5527   16.867   3.3613   47.028   5.9036   40.712   4.1282 6.316402 7.203747 
1 1 1   15   19   27 o   53.816   3.6549   32.206   3.1349   25.759   6.5731   34.104   3.5668   49.541   6.6339   58.091   3.0699 -8.550201 7.309844 
1 1 1   15   19   28 o   71.646   2.5386   51.663   3.2400   53.558   6.2422   50.964   3.7906   72.254   4.3197   71.039   2.6680 1.215012 5.077171 
1 1 1   15   19   29 o   19.129   5.1416   3.0428   2.7279   2.2303   4.1486   3.6617   3.6208   18.515   7.4073   19.743   7.1326 -1.227180 10.28312 
1 1 1   15   19   30 o   65.770   2.4904   44.214   3.2693   42.033   4.6887   46.278   4.5610   64.138   3.6552   67.402   3.3834 -3.263657 4.980759 
1 1 1   15   19   31 o   81.269   2.5573   67.558   4.0589   66.973   6.4572   67.940   5.2189   80.790   3.9963   81.748   3.1921 -0.9580841 5.114680 
1 1 1   15   19   32 o   36.092   5.1790   13.837   3.6426   20.736   5.8571   9.4863   4.6516   43.618   6.7141   28.565   7.8874 15.05269 10.35808 
1 1 1   15   19   33 o   44.783   7.8997   26.593   7.0603   27.703   9.7169   25.352   10.276   46.325   10.696   43.241   11.628 3.083538 15.79941 
1 1 1   15   19   34 o   30.496   8.1466   11.229   7.1051   5.2922   9.7055   18.085   10.430   25.382   10.827   35.611   12.175 -10.22923 16.29328 
1 1 1   15   19   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20    0 o   17.563   7.2686   3.4138   3.8513   2.4804   4.5739   5.6881   7.1397   14.826   8.8686   20.301   11.519 0.000000 0.000000 
1 1 1   15   20    1 o  181.992   1.6077  332.116   5.7196  330.068   9.0927  333.457   7.3575  181.495   2.5050  182.489   2.0159 -0.9939728 3.215365 
1 1 1   15   20    2 o  127.732   1.6739  163.581   4.1692  162.864   6.6783  164.039   5.3369  127.477   2.6194  127.988   2.0849 -0.5107651 3.347866 
1 1 1   15   20    3 o   68.379   2.4019   46.864   3.2124   47.259   5.1167   46.607   4.1272   68.590   3.7299   68.167   3.0272 0.4226913 4.803810 
1 1 1   15   20    4 f   73.088   2.5654   56.235   3.2330   48.482   6.2491   59.068   3.7778   69.397   4.5025   76.779   2.4602 -7.382339 5.130772 
1 1 1   15   20    5 o   57.993   4.4038   25.423   3.6028   48.065   10.744   22.554   3.8242   68.625   7.8278   47.361   4.0373 21.26410 8.807614 
1 1 1   15   20    6 o  115.498   1.9711  131.645   3.8756  137.791   8.0370  129.782   4.4240  117.148   3.4303  113.848   1.9429 3.299988 3.942289 
1 1 1   15   20    7 o   16.805   5.1080  -2.1214   2.8868   3.1332   5.5221  -4.0975   3.3864   22.085   8.6332   11.525   5.4621 10.56033 10.21602 
1 1 1   15   20    8 f   53.594   3.3065   26.237   3.3009   36.731   6.2025   22.090   3.8989   60.329   5.1406   46.859   4.1602 13.46975 6.613072 
1 1 1   15   20    9 o  213.254   1.9719  450.040   7.9952  474.871   13.786  437.455   9.8143  217.548   3.1684  208.960   2.3484 8.587708 3.943796 
1 1 1   15   20   10 o   22.769   5.4746   4.5148   2.5995   5.7402   5.5370   4.1683   2.9441   25.127   8.8457   20.411   6.4529 4.715445 10.94926 
1 1 1   15   20   11 o  144.780   1.8551  208.913   4.5243  212.237   9.4569  207.926   5.1522  145.437   3.2512  144.122   1.7874 1.314651 3.710151 
1 1 1   15   20   12 o   99.040   2.1531   95.342   3.5369  103.965   7.6842   93.024   3.9840  101.705   3.7777   96.376   2.0669 5.329269 4.306186 
1 1 1   15   20   13 o  100.332   2.1513  105.485   3.7215   92.208   7.2233  110.283   4.3422   95.742   3.7723  104.922   2.0693 -9.180183 4.302542 
1 1 1   15   20   14 o  149.129   1.9633  221.341   5.1540  226.961   10.113  219.369   5.9903  150.280   3.3646  147.978   2.0241 2.301453 3.926527 
1 1 1   15   20   15 o  136.105   2.8816  192.430   4.9459  179.056   14.478  194.196   5.2624  132.963   5.4446  139.247   1.8896 -6.283920 5.763143 
1 1 1   15   20   16 o   54.808   3.6809   32.799   3.0102   26.829   6.9546   34.175   3.3392   51.265   6.7830   58.351   2.8613 -7.086266 7.361809 
1 1 1   15   20   17 o   71.189   2.9299   52.065   3.2891   49.520   7.3862   52.694   3.6735   69.900   5.2834   72.478   2.5342 -2.577789 5.859717 
1 1 1   15   20   18 o   48.353   3.8239   24.604   2.8401   22.327   6.5050   25.140   3.1568   46.689   6.9663   50.016   3.1558 -3.326458 7.647739 
1 1 1   15   20   19 o  111.223   2.7811  125.216   4.2464  123.985   11.441  125.413   4.5730  110.580   5.1731  111.866   2.0440 -1.285866 5.562222 
1 1 1   15   20   20 o   26.100   6.4111   5.6190   2.8048   7.1762   9.0857   5.4550   2.9488   29.449   11.179   22.751   6.2791 6.698008 12.82213 
1 1 1   15   20   21 o  135.322   1.8016   0.0000   0.0000  ?   ?   183.490   4.8758  ?   ?   135.322   1.8016      ?      ? 
1 1 1   15   20   22 o   38.898   5.1209   17.100   2.9041   14.261   6.9360   17.703   3.1979   35.943   9.5025   41.853   3.8204 -5.910538 10.24176 
1 1 1   15   20   23 o  110.633   1.9937  123.796   3.8299  122.072   7.5946  124.383   4.4351  109.928   3.4543  111.339   1.9917 -1.411118 3.987414 
1 1 1   15   20   24 o   79.280   3.0380   66.705   3.4386   59.871   8.5928   68.008   3.7521   76.287   5.6319   82.273   2.2803 -5.986191 6.076024 
1 1 1   15   20   25 o   40.042   4.5128   18.200   2.7910   14.806   5.8997   19.178   3.1679   36.583   8.2586   43.501   3.6412 -6.918049 9.025645 
1 1 1   15   20   26 o   71.921   2.4349   49.423   3.0464   58.561   6.2808   46.611   3.4837   75.815   4.1422   68.028   2.5605 7.786545 4.869709 
1 1 1   15   20   27 o   29.340   5.0368   9.8046   2.7395   7.9116   5.3798   10.467   3.1831   26.856   8.7443   31.823   5.0013 -4.966793 10.07353 
1 1 1   15   20   28 o   56.379   3.1077   33.859   3.0217   30.094   5.8603   35.222   3.5266   53.772   5.4493   58.987   2.9893 -5.215691 6.215334 
1 1 1   15   20   29 o   21.981   5.2571   5.2579   2.7756   2.0677   5.3269   6.4468   3.2520   19.822   8.2138   24.141   6.5638 -4.318171 10.51426 
1 1 1   15   20   30 o   18.196   5.3924   1.0603   3.3925  -1.3166   5.1367   2.8991   4.5180   16.704   7.4712   19.688   7.7777 -2.984718 10.78476 
1 1 1   15   20   31 o   34.877   4.7341   11.316   3.0282   20.120   5.7893   7.9990   3.5531   43.066   6.7214   26.689   6.6686 16.37710 9.468229 
1 1 1   15   20   32 o   28.499   7.1240   9.9586   5.5216   13.648   6.7994   2.8150   9.4617   33.047   9.6749   23.951   10.459 9.095438 14.24793 
1 1 1   15   20   33 o   28.345   11.103   0.0000   0.0000  ?   ?    9.5370   9.1423  ?   ?    28.345   11.103      ?      ? 
1 1 1   15   20   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21    0 o   82.735   3.4558   68.977   4.9843   68.468   5.7957   70.421   9.7674   82.431   3.5294   83.038   5.9424 0.000000 0.000000 
1 1 1   15   21    1 o   69.616   2.3564   47.751   3.2264   53.486   5.1505   44.048   4.1392   72.976   3.5289   66.256   3.1236 6.719994 4.712783 
1 1 1   15   21    2 o  113.587   1.7458  131.133   3.8670  120.237   6.0468  138.673   5.0300  109.507   2.7609  117.666   2.1374 -8.158279 3.491590 
1 1 1   15   21    3 o   37.454   3.9086   13.856   2.8648   15.706   4.6571   12.730   3.6337   39.391   5.9113   35.518   5.1153 3.873707 7.817276 
1 1 1   15   21    4 o  153.194   1.5268  237.096   4.4893  227.688   7.4078  242.558   5.6438  150.735   2.4572  155.654   1.8129 -4.918839 3.053633 
1 1 1   15   21    5 o   75.248   4.1056   63.406   3.9825   49.461   10.820   65.591   4.2832   69.606   7.7726   80.890   2.6475 -11.28420 8.211177 
1 1 1   15   21    6 o  158.244   1.7860  251.729   4.9215  249.359   9.7370  252.542   5.7037  157.658   3.0880  158.829   1.7955 -1.171249 3.572073 
1 1 1   15   21    7 o   37.662   6.5146   15.047   3.9477   13.532   9.7903   15.341   4.3139   36.350   11.795   38.973   5.5344 -2.622860 13.02921 
1 1 1   15   21    8 o  124.940   1.9999  155.751   4.5513  158.311   8.4315  154.698   5.4067  125.597   3.3566  124.284   2.1751 1.312378 3.999722 
1 1 1   15   21    9 o   34.306   5.0844   14.845   2.7966   7.4928   6.2393   16.693   3.1284   27.852   9.4170   40.759   3.8376 -12.90718 10.16890 
1 1 1   15   21   10 o   80.654   2.4609   64.927   3.3185   66.078   7.0107   64.594   3.7673   81.017   4.3267   80.291   2.3460 0.7259445 4.921803 
1 1 1   15   21   11 o   23.900   5.6617   5.7260   2.9830   2.9543   6.3230   6.5194   3.3831   22.923   9.1549   24.877   6.6639 -1.953953 11.32343 
1 1 1   15   21   12 o   49.402   3.6643   23.560   3.0992   26.923   6.4943   22.568   3.5266   51.440   6.3124   47.363   3.7230 4.077679 7.328559 
1 1 1   15   21   13 o   29.599   5.2571   10.615   3.0041   4.0538   6.4257   12.451   3.3983   24.089   9.3341   35.108   4.8399 -11.01834 10.51427 
1 1 1   15   21   14 o   56.378   3.1702   31.368   2.8319   33.224   6.4925   30.932   3.1471   57.237   5.6716   55.518   2.8343 1.718487 6.340364 
1 1 1   15   21   15 o   40.023   6.0833   18.563   2.9240   14.159   9.5718   19.017   3.0707   36.565   11.643   43.482   3.5311 -6.916698 12.16667 
1 1 1   15   21   16 o   70.225   2.9530   51.850   3.1452   46.493   7.3103   53.067   3.4842   67.704   5.3987   72.745   2.3948 -5.040390 5.906010 
1 1 1   15   21   17 o   67.407   2.7079   48.885   3.1722   39.269   5.9278   52.744   3.7552   62.311   4.7566   72.503   2.5897 -10.19188 5.415897 
1 1 1   15   21   18 o   88.581   2.9459   77.518   3.5904   81.512   9.7901   76.898   3.8593   89.582   5.4643   87.579   2.2033 2.002205 5.891818 
1 1 1   15   21   19 o   54.282   3.6579   32.703   2.9338   25.782   6.7830   34.295   3.2539   50.130   6.7654   58.434   2.7843 -8.303600 7.315897 
1 1 1   15   21   20 o  126.959   2.0383  162.136   4.2470  161.842   9.1605  162.216   4.7933  126.696   3.6152  127.222   1.8838 -0.5261841 4.076549 
1 1 1   15   21   21 o   29.869   5.5860   8.6626   2.6426   10.836   6.8822   8.2868   2.8620   31.674   9.8388   28.064   5.2927 3.610685 11.17202 
1 1 1   15   21   22 o   64.203   3.2896   43.433   2.9454   39.925   7.6145   44.050   3.1940   62.200   6.1209   66.206   2.4122 -4.005680 6.579113 
1 1 1   15   21   23 o   65.805   4.4137   46.923   3.0560   42.264   10.727   47.335   3.1881   62.978   8.5165   68.633   2.3225 -5.655560 8.827489 
1 1 1   15   21   24 o   58.218   4.6723   27.603   3.0012   46.162   11.560   26.262   3.1078   65.428   8.8342   51.009   3.0463 14.41829 9.344681 
1 1 1   15   21   25 o   55.728   3.2061   31.822   2.8156   31.618   6.3779   31.871   3.1379   55.239   5.7730   56.217   2.7909 -0.9782639 6.412216 
1 1 1   15   21   26 o   60.720   3.0001   39.705   3.1087   33.789   6.0505   41.827   3.6235   57.096   5.2985   64.343   2.8158 -7.246445 6.000202 
1 1 1   15   21   27 f   22.565   5.4300   5.1380   2.6672   4.9769   5.4445   5.1889   3.0594   23.198   8.6925   21.933   6.5100 1.265301 10.85998 
1 1 1   15   21   28 o   25.607   5.5345   6.1323   2.7090   10.271   5.7220   4.9366   3.0754   29.836   8.9126   21.378   6.5643 8.457756 11.06906 
1 1 1   15   21   29 o   63.920   2.9009   41.829   3.4413   42.236   6.1395   41.643   4.1554   63.837   4.8087   64.002   3.2463 -0.1648216 5.801880 
1 1 1   15   21   30 o   20.339   6.3356   0.5775   4.5888   1.0905   5.3597  -0.8311   8.8811   18.867   8.0471   21.810   9.7878 -2.943203 12.67114 
1 1 1   15   21   31 f   68.982   4.3531   46.984   5.2614   42.595   6.0146   61.291   10.859   63.778   4.7152   74.186   7.3188 -10.40787 8.706234 
1 1 1   15   21   32 o   16.784   8.1750   0.0000   0.0000  ?   ?  -11.5567   8.8237  ?   ?    16.784   8.1750      ?      ? 
1 1 1   15   21   33 o   38.088   11.474   0.0000   0.0000  ?   ?    20.171   9.4562  ?   ?    38.088   11.474      ?      ? 
1 1 1   15   21   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22    0 o  115.586   2.4025  134.092   5.5035  133.315   7.3456  135.087   8.3093  115.234   3.1927  115.939   3.5911 0.000000 0.000000 
1 1 1   15   22    1 o   82.273   2.1476   68.592   3.4442   64.592   5.4367   71.273   4.4514   80.219   3.3887   84.328   2.6394 -4.108704 4.295274 
1 1 1   15   22    2 o   62.863   2.5881   39.830   3.1764   39.026   5.0483   40.357   4.0866   62.305   4.0513   63.420   3.2219 -1.114735 5.176238 
1 1 1   15   22    3 o  103.994   1.8156  108.066   3.7147  110.078   5.8256  106.688   4.8223  104.788   2.7797  103.199   2.3364 1.589119 3.631204 
1 1 1   15   22    4 o   80.987   2.4254   66.463   3.6451   64.128   6.4469   67.560   4.4193   79.873   4.0357   82.100   2.6914 -2.227493 4.850844 
1 1 1   15   22    5 o   84.144   3.4961   73.761   3.7139   68.260   10.840   74.493   3.9531   82.051   6.6059   86.237   2.2920 -4.186302 6.992190 
1 1 1   15   22    6 o   41.680   3.8543   16.662   2.7940   19.351   5.7407   15.828   3.1984   43.682   6.5710   39.679   4.0304 4.003426 7.708581 
1 1 1   15   22    7 o  171.393   2.0270  293.769   6.7849  298.424   10.874  290.801   8.6826  172.451   3.1527  170.336   2.5487 2.114685 4.054024 
1 1 1   15   22    8 f  161.891   1.8798  258.765   5.4491  271.866   10.469  253.897   6.3816  164.564   3.1809  159.219   2.0040 5.345093 3.759577 
1 1 1   15   22    9 o   82.987   2.4988   70.357   3.5458   67.049   7.1315   71.443   4.0867   81.554   4.3722   84.419   2.4205 -2.865059 4.997522 
1 1 1   15   22   10 o  105.062   2.0738  113.934   3.9093  103.575   7.2101  118.247   4.6525  101.491   3.5521  108.632   2.1414 -7.141129 4.147632 
1 1 1   15   22   11 o   70.084   2.7260   48.835   3.1310   50.487   6.8241   48.395   3.5238   70.698   4.8263   69.470   2.5362 1.228127 5.452080 
1 1 1   15   22   12 o   69.814   2.8629   51.343   3.1022   45.517   6.9820   52.776   3.4628   67.071   5.2049   72.557   2.3863 -5.485802 5.725869 
1 1 1   15   22   13 o   90.074   2.3880   85.786   3.3753   74.757   7.4582   88.627   3.7851   86.093   4.3315   94.055   2.0122 -7.962120 4.776071 
1 1 1   15   22   14 o   98.592   2.1919   94.644   3.3487  102.484   7.9532   92.955   3.6919  100.856   3.9428   96.328   1.9163 4.528526 4.383845 
1 1 1   15   22   15 f  136.991   1.7648   0.0000   0.0000  ?   ?   187.956   4.8351  ?   ?   136.991   1.7648      ?      ? 
1 1 1   15   22   16 o   84.206   3.0062   76.461   3.5045   64.849   8.9710   78.552   3.8070   79.887   5.6149   88.525   2.1502 -8.638268 6.012497 
1 1 1   15   22   17 o  131.839   2.2131  177.500   5.5206  165.909   9.3203  183.764   6.8519  128.352   3.6308  135.327   2.5316 -6.974838 4.426229 
1 1 1   15   22   18 o   81.248   2.6315   68.635   3.3059   63.232   7.5527   69.916   3.6769   78.997   4.7804   83.499   2.2018 -4.501740 5.263052 
1 1 1   15   22   19 o   21.092   5.4780   3.9322   2.5339   1.4327   6.5444   4.3730   2.7483   21.637   9.0435   20.546   6.1847 1.091106 10.95607 
1 1 1   15   22   20 o   47.934   3.8178   23.074   2.7124   24.094   6.7243   22.876   2.9642   48.212   6.9736   47.655   3.1100 0.5566368 7.635691 
1 1 1   15   22   21 o   82.648   2.5579   73.281   3.2512   62.488   7.3166   75.937   3.6292   78.317   4.6711   86.979   2.0862 -8.661552 5.115864 
1 1 1   15   22   22 o   49.609   3.6221   23.728   2.6746   27.483   6.7600   23.031   2.9122   51.428   6.5723   47.790   3.0469 3.637222 7.244234 
1 1 1   15   22   23 o   94.175   2.3957   92.133   3.3297   86.093   8.0892   93.365   3.6536   91.897   4.4012   96.452   1.8940 -4.554832 4.791454 
1 1 1   15   22   24 f   34.951   6.1484   14.065   2.6413   11.127   9.8212   14.294   2.7423   32.365   11.742   37.537   3.6528 -5.171867 12.29675 
1 1 1   15   22   25 o   61.182   3.5584   41.744   2.8925   34.416   7.6482   42.967   3.1245   57.053   6.7028   65.311   2.3920 -8.258438 7.116831 
1 1 1   15   22   26 o   83.886   2.3378   71.872   3.4054   70.523   6.7328   72.335   3.9476   83.039   4.0540   84.733   2.3294 -1.693504 4.675591 
1 1 1   15   22   27 o   73.290   2.4504   53.312   3.0923   57.465   6.3334   52.012   3.5433   74.792   4.2340   71.788   2.4679 3.004730 4.900757 
1 1 1   15   22   28 o   57.927   3.0835   33.069   3.4371   40.147   5.9034   29.439   4.2275   62.257   4.7411   53.597   3.9437 8.659733 6.166959 
1 1 1   15   22   29 o   69.717   4.4128   53.411   5.3120   55.289   6.2118   48.300   10.247   73.240   4.2407   66.194   7.7400 7.046394 8.825615 
1 1 1   15   22   30 o   24.232   6.3076   6.1375   4.5115   9.5482   5.1889  -4.4276   9.1325   28.440   8.4856   20.024   9.3347 8.415670 12.61519 
1 1 1   15   22   31 o   39.736   7.9559   21.079   6.5796   19.888   8.8296   22.566   9.8665   38.758   10.923   40.715   11.570 -1.957092 15.91182 
1 1 1   15   22   32 o   51.259   9.8553   0.0000   0.0000  ?   ?    32.870   9.7429  ?   ?    51.259   9.8553      ?      ? 
1 1 1   15   22   33 o   21.882   9.8406   0.0000   0.0000  ?   ?    1.0261   9.0212  ?   ?    21.882   9.8406      ?      ? 
1 1 1   15   22   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23    0 o  185.441   2.6620  343.481   9.0662  340.924   10.843  349.423   16.528  184.432   2.9413  186.451   4.4378 0.000000 0.000000 
1 1 1   15   23    1 o   27.630   5.1690   7.9111   2.9059   9.6314   4.3707   6.5483   3.8903   30.158   7.3118   25.102   7.3083 5.055189 10.33792 
1 1 1   15   23    2 o   38.931   4.1381   15.385   3.0510   21.091   4.5889   10.864   4.0846   45.719   5.0185   32.142   6.5809 13.57681 8.276102 
1 1 1   15   23    3 o   44.186   3.7922   19.546   3.2940   25.110   4.9103   14.993   4.4417   49.887   4.9214   38.484   5.7707 11.40218 7.584303 
1 1 1   15   23    4 o   94.314   2.3056   89.033   4.2462   90.628   6.8105   88.019   5.4311   94.963   3.5859   93.666   2.8992 1.296608 4.611264 
1 1 1   15   23    5 o   20.938   6.0292   2.7753   3.2025  -5.5488   9.4845   3.8465   3.4023   21.610   9.8519   20.266   6.9531 1.343683 12.05843 
1 1 1   15   23    6 o   87.611   2.5346   75.811   4.2571   81.919   7.2431   72.587   5.2618   90.198   4.0151   85.024   3.0943 5.174324 5.069102 
1 1 1   15   23    7 f   82.389   2.4893   67.621   3.6020   69.564   7.0960   66.947   4.1806   83.073   4.2709   81.704   2.5584 1.369438 4.978558 
1 1 1   15   23    8 o  101.280   2.1340  101.741   3.7411  105.478   7.5507  100.525   4.3069  102.399   3.6869  100.161   2.1500 2.238220 4.267988 
1 1 1   15   23    9 o   46.701   3.9097   23.538   2.8252   19.812   6.2813   24.483   3.1632   44.030   7.1330   49.371   3.2035 -5.341438 7.819363 
1 1 1   15   23   10 o   50.341   3.7093   27.431   2.8856   22.833   6.4083   28.601   3.2317   47.309   6.7728   53.372   3.0276 -6.062828 7.418679 
1 1 1   15   23   11 o   86.530   2.3930   75.586   3.3107   74.736   7.3798   75.800   3.7043   86.087   4.2862   86.973   2.1296 -0.8851471 4.786097 
1 1 1   15   23   12 o   92.741   3.4253   86.331   3.5967   87.765   12.135   86.193   3.7659   92.734   6.5430   92.748   2.0302 -0.1451874E-01 6.850677 
1 1 1   15   23   13 o   98.388   2.7911  103.654   3.6682   89.447   9.8469  105.943   3.9527   93.941   5.2410  102.835   1.9218 -8.893631 5.582235 
1 1 1   15   23   14 o   39.848   5.5005   14.251   2.9387   20.352   8.6125   13.447   3.1263   43.195   10.133   36.501   4.2825 6.693928 11.00098 
1 1 1   15   23   15 o   23.822   6.6619   3.5606   2.8313   4.1432   10.555   3.5154   2.9390   28.489   11.651   19.154   6.4631 9.335215 13.32372 
1 1 1   15   23   16 f  119.632   2.0866  146.615   4.2151  138.552   8.6152  149.152   4.8330  117.270   3.6732  121.995   1.9808 -4.724907 4.173289 
1 1 1   15   23   17 o   58.939   3.4728   35.543   3.7683   34.456   6.7590   36.033   4.5393   58.110   5.8157   59.768   3.7974 -1.658485 6.945642 
1 1 1   15   23   18 o   83.146   2.6182   70.950   3.7171   67.490   7.4815   72.083   4.2831   81.573   4.5857   84.719   2.5278 -3.145309 5.236322 
1 1 1   15   23   19 o   70.315   2.9227   52.174   3.4738   46.150   6.9488   54.181   4.0110   67.236   5.1675   73.394   2.7325 -6.158203 5.845494 
1 1 1   15   23   20 o   32.761   5.3328   12.294   2.5242   9.6734   6.9742   12.689   2.7078   30.126   9.9561   35.397   3.8250 -5.270714 10.66557 
1 1 1   15   23   21 o   34.807   4.8950   9.7115   2.4467   18.385   6.8642   8.4491   2.6187   40.817   8.6700   28.797   4.5470 12.01999 9.789988 
1 1 1   15   23   22 o   28.429   5.2015   8.8806   2.3843   7.3247   6.3528   9.1357   2.5723   26.912   9.4750   29.947   4.2948 -3.034723 10.40291 
1 1 1   15   23   23 o   43.984   3.9170   18.485   2.4569   22.262   6.5875   17.875   2.6480   45.916   7.1734   42.053   3.1484 3.863117 7.833949 
1 1 1   15   23   24 o   38.924   4.2315   15.490   2.3606   16.943   5.8717   15.210   2.5781   39.120   7.7809   38.727   3.3285 0.3932762 8.462925 
1 1 1   15   23   25 o   64.398   2.8823   40.940   2.6544   44.612   6.9445   40.312   2.8726   65.530   5.2987   63.266   2.2702 2.263748 5.764556 
1 1 1   15   23   26 o   22.659   5.9330   4.6298   2.6209   3.7157   8.1315   4.7358   2.7686   24.367   10.126   20.952   6.1864 3.415083 11.86596 
1 1 1   15   23   27 o   18.946   5.6198  -2.9775   3.9538  -8.8055   5.0117   6.6282   6.4341   12.365   6.0500   25.527   9.4724 -13.16200 11.23962 
1 1 1   15   23   28 o   43.433   6.4118   21.577   4.7759   21.404   5.4941   22.114   9.6620   44.886   6.1201   41.981   11.269 2.904499 12.82359 
1 1 1   15   23   29 o   33.871   7.2132   13.066   4.7783   11.484   5.5335   17.704   9.4753   31.091   8.6102   36.650   11.575 -5.559233 14.42649 
1 1 1   15   23   30 o   55.955   4.9786   34.500   5.4568   33.218   7.0032   36.481   8.7062   55.173   6.3465   56.736   7.6725 -1.562420 9.957196 
1 1 1   15   23   31 o   25.514   7.2600   6.0438   5.7186   10.075   8.7347   3.0199   7.5655   28.678   10.940   22.351   9.5477 6.326912 14.52007 
1 1 1   15   23   32 o   35.566   11.832   0.0000   0.0000  ?   ?    18.393   9.8501  ?   ?    35.566   11.832      ?      ? 
1 1 1   15   23   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   24    0 o   35.214   6.4339   16.251   4.1805   23.817   5.7942   8.0371   6.0375   47.398   6.2864   23.031   11.228 0.000000 0.000000 
1 1 1   15   24    1 o   41.936   3.7934   17.936   3.1437   16.871   4.7442   18.769   4.1976   40.773   5.8178   43.100   4.8696 -2.326794 7.586853 
1 1 1   15   24    2 o  111.406   1.8358  125.054   4.0417  120.521   6.1496  128.500   5.3625  109.593   2.8056  113.219   2.3682 -3.625755 3.671522 
1 1 1   15   24    3 o   19.111   5.4337   1.9682   3.1014  -1.1029   5.8102   3.1919   3.6675   18.642   8.1681   19.581   7.1682 -0.9387493 10.86744 
1 1 1   15   24    4 o   67.367   2.4863   45.469   3.2732   46.365   5.2403   44.895   4.1914   67.872   3.8604   66.861   3.1344 1.010826 4.972638 
1 1 1   15   24    5 o   19.214   5.8227   1.5241   2.9953  -8.3259   9.6397   2.5767   3.1513   20.507   9.5716   17.922   6.6334 2.584963 11.64547 
1 1 1   15   24    6 o  103.299   2.1600  104.064   4.1552  115.516   7.5477   99.084   4.9774  107.191   3.5207   99.406   2.5036 7.784958 4.320072 
1 1 1   15   24    7 o   64.835   2.7481   39.049   3.1470   49.427   6.4236   35.772   3.6098   69.981   4.5895   59.690   3.0238 10.29097 5.496125 
1 1 1   15   24    8 o   28.229   5.3157   8.5368   2.6801   7.4155   5.9219   8.8257   3.0056   27.390   9.1743   29.068   5.3719 -1.678852 10.63132 
1 1 1   15   24    9 o  104.013   2.1243  106.167   3.6055  112.978   7.9640  104.411   4.0436  105.939   3.7588  102.088   1.9804 3.851608 4.248574 
1 1 1   15   24   10 o  106.419   2.5554  111.837   3.7335  116.934   10.201  111.049   4.0118  107.551   4.7425  105.287   1.9052 2.263618 5.110890 
1 1 1   15   24   11 o   69.254   3.3661   47.524   3.1883   49.857   8.7449   47.166   3.4240   69.936   6.2521   68.572   2.4967 1.364090 6.732164 
1 1 1   15   24   12 o   52.952   4.3844   29.099   3.0075   27.886   8.5658   29.269   3.2120   51.923   8.2486   53.980   2.9751 -2.057705 8.768774 
1 1 1   15   24   13 o   44.112   4.6727   23.350   2.9097   15.676   6.5473   25.239   3.2481   38.122   8.7651   50.101   3.2415 -11.97942 9.345330 
1 1 1   15   24   14 o   99.799   3.4177   99.225   3.7610  102.859   13.121   98.900   3.9257  100.256   6.5436   99.343   1.9758 0.9134293 6.835366 
1 1 1   15   24   15 o   48.359   4.7224   28.762   3.4726   16.764   6.7126   33.147   4.0578   39.353   8.7575   57.365   3.5368 -18.01229 9.444767 
1 1 1   15   24   16 o  119.758   2.0547  141.850   3.7673  147.869   9.0018  140.572   4.1481  121.068   3.7177  118.447   1.7510 2.621094 4.109391 
1 1 1   15   24   17 o   36.154   4.8877   12.565   2.5973   15.728   6.6126   11.989   2.8243   37.892   8.8726   34.416   4.1031 3.476162 9.775441 
1 1 1   15   24   18 o   45.194   4.1607   21.281   3.1382   20.483   6.5185   21.522   3.5804   44.282   7.3602   46.107   3.8827 -1.824429 8.321501 
1 1 1   15   24   19 o   82.513   2.4649   62.197   3.2437   80.269   7.7037   58.303   3.5761   88.856   4.3350   76.170   2.3474 12.68528 4.929754 
1 1 1   15   24   20 o   45.195   4.8980   21.730   4.0003   21.259   7.0234   21.956   4.8670   44.125   8.2641   46.265   5.2599 -2.139961 9.795998 
1 1 1   15   24   21 o   23.322   5.6557   5.3202   3.5572  -1.0806   6.2587   8.3745   4.3234   18.983   8.3878   27.661   7.5891 -8.678185 11.31149 
1 1 1   15   24   22 o   18.994   5.6838  -0.2589   3.6749   3.8957   6.1518  -2.5640   4.5823   22.979   9.0762   15.010   6.8443 7.968625 11.36757 
1 1 1   15   24   23 o   21.928   5.9529   4.0596   3.6144   3.2196   5.9498   4.5509   4.5502   21.914   8.8276   21.941   7.9890 -0.2690315E-01 11.90589 
1 1 1   15   24   24 o   22.293   6.1829   3.9169   3.9594   4.4936   6.1928   3.5181   5.1494   23.339   9.1387   21.247   8.3304 2.092730 12.36574 
1 1 1   15   24   25 o   52.724   4.1322   28.117   4.2489   34.385   7.0269   24.504   5.3346   57.038   6.1599   48.411   5.5097 8.626633 8.264431 
1 1 1   15   24   26 o   31.153   6.0346   11.542   4.0807   6.9405   6.1916   15.076   5.4258   25.730   9.3240   36.575   7.6635 -10.84517 12.06927 
1 1 1   15   24   27 o   50.086   4.8498   27.044   4.8037   27.150   6.3595   26.902   7.3305   50.483   6.2986   49.689   7.3764 0.7945480 9.699678 
1 1 1   15   24   28 o   19.202   6.2541  -5.2020   5.9292 -14.3826   9.1574   1.4248   7.7802   16.558   8.1218   21.846   9.5126 -5.287584 12.50818 
1 1 1   15   24   29 o   30.863   7.4619   11.966   5.4323   11.447   6.8730   12.829   8.8675   30.280   9.8836   31.447   11.182 -1.167379 14.92377 
1 1 1   15   24   30 o   23.024   6.9970   2.5408   5.9388  -1.1498   8.3093   6.3946   8.4912   20.478   9.3049   25.570   10.452 -5.091967 13.99409 
1 1 1   15   24   31 o   19.598   9.0985   0.0000   0.0000  ?   ?   -2.9564   8.5627  ?   ?    19.598   9.0985      ?      ? 
1 1 1   15   24   32 o   23.253   10.346   0.0000   0.0000  ?   ?    3.0650   9.7356  ?   ?    23.253   10.346      ?      ? 
1 1 1   15   24   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   24   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   24   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   24   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   25    0 o   16.942   7.0646   1.9169   4.2599  -1.7360   5.5853   6.9970   6.5865   12.307   8.2733   21.578   11.454 0.000000 0.000000 
1 1 1   15   25    1 o   74.077   2.3047   56.018   3.3303   50.638   5.1772   59.815   4.3496   70.951   3.6484   77.204   2.8170 -6.253036 4.609386 
1 1 1   15   25    2 o   95.553   1.9633   91.988   3.6557   89.944   5.8375   93.307   4.6891   94.638   3.0841   96.468   2.4304 -1.830368 3.926662 
1 1 1   15   25    3 o  121.958   2.0050  150.147   4.5333  146.938   8.0624  151.631   5.4820  120.915   3.3339  123.001   2.2284 -2.085800 4.010096 
1 1 1   15   25    4 o  100.836   1.9307  101.349   3.7940  104.999   6.1437   99.099   4.8236  102.257   3.0040   99.414   2.4260 2.843529 3.861315 
1 1 1   15   25    5 o   44.045   3.9330   19.251   3.1837   20.778   5.8814   18.618   3.7864   45.137   6.5151   42.953   4.4076 2.183342 7.865987 
1 1 1   15   25    6 o  148.469   1.7943   0.0000   0.0000  ?   ?   220.771   5.3281  ?   ?   148.469   1.7943      ?      ? 
1 1 1   15   25    7 o  102.447   2.6785  103.492   4.7526  110.114   9.6384  101.365   5.4629  104.395   4.6163  100.500   2.7179 3.895386 5.356954 
1 1 1   15   25    8 o  200.346   2.2314  405.190   6.6625  400.595   16.256  406.118   7.3042  199.332   4.0776  201.360   1.8137 -2.027893 4.462764 
1 1 1   15   25    9 o   44.295   4.8007   18.511   2.7449   23.065   8.0142   17.905   2.9216   46.402   8.9553   42.188   3.4626 4.213390 9.601418 
1 1 1   15   25   10 o  103.291   2.1649  109.599   3.7611  102.747   7.7141  111.735   4.3078  100.989   3.8193  105.593   2.0398 -4.603874 4.329873 
1 1 1   15   25   11 o  120.078   2.0321  145.023   4.0670  144.431   8.5832  145.194   4.6183  119.776   3.5830  120.380   1.9182 -0.6040649 4.064189 
1 1 1   15   25   12 o   57.032   3.2138   30.107   2.9346   37.723   6.8901   28.419   3.2434   60.888   5.6580   53.175   3.0498 7.713566 6.427618 
1 1 1   15   25   13 o   81.933   2.4920   65.275   3.1495   71.349   7.5364   63.990   3.4667   83.981   4.4869   79.885   2.1698 4.096107 4.984049 
1 1 1   15   25   14 o   79.543   2.5918   68.028   3.5280   55.435   6.7758   72.712   4.1323   73.971   4.5800   85.115   2.4275 -11.14329 5.183570 
1 1 1   15   25   15 o   54.125   3.4583   29.438   2.6632   30.271   6.9232   29.293   2.8852   54.260   6.3796   53.990   2.6720 0.2705879 6.916573 
1 1 1   15   25   16 o   39.008   4.4424   15.084   2.8018   17.506   6.0903   14.433   3.1555   40.281   7.8395   37.734   4.1812 2.546280 8.884818 
1 1 1   15   25   17 o   31.759   5.8604   11.161   3.7135   10.288   5.9697   11.712   4.7429   30.667   9.0919   32.851   7.3970 -2.184469 11.72083 
1 1 1   15   25   18 o   28.256   6.0942   8.7808   3.7954   6.6605   6.1156   10.109   4.8403   26.124   9.2864   30.388   7.8943 -4.263931 12.18835 
1 1 1   15   25   19 o   31.852   6.0989   11.042   3.8274   11.744   6.6210   10.689   4.6906   32.459   9.5613   31.245   7.5741 1.213783 12.19778 
1 1 1   15   25   20 o   64.765   3.2952   41.507   4.1357   48.547   6.9420   37.633   5.1493   68.757   5.0482   60.773   4.2365 7.984039 6.590303 
1 1 1   15   25   21 o   33.157   6.2085   12.663   4.2267   9.8640   6.5622   14.648   5.5256   29.888   9.6528   36.425   7.8105 -6.536507 12.41692 
1 1 1   15   25   22 o   69.954   3.1435   49.372   4.1899   53.099   7.2083   47.471   5.1491   71.659   5.0296   68.248   3.7723 3.410599 6.287071 
1 1 1   15   25   23 o   39.715   6.8727   16.470   4.6626   22.457   10.136   14.864   5.2512   42.790   11.568   36.640   7.4249 6.149624 13.74546 
1 1 1   15   25   24 o   23.058   5.7952   1.8651   4.0626   11.514   6.2555  -5.1733   5.3426   31.453   9.3027   14.662   6.9135 16.79162 11.59044 
1 1 1   15   25   25 o   28.451   6.4984   8.4050   4.4686   3.8905   5.9719   14.148   6.7359   22.332   8.9040   34.569   9.4677 -12.23685 12.99686 
1 1 1   15   25   26 o   46.404   5.3872   23.846   4.8689   21.349   6.8249   26.433   6.9480   43.368   8.1680   49.441   7.0266 -6.072762 10.77449 
1 1 1   15   25   27 o   34.077   7.1110   13.460   5.1223   19.351   8.4111   9.9879   6.4579   39.196   10.511   28.959   9.5805 10.23672 14.22206 
1 1 1   15   25   28 o   39.100   7.0875   19.587   5.4859   18.119   9.0604   20.438   6.8930   36.797   11.260   41.403   8.6100 -4.605125 14.17497 
1 1 1   15   25   29 o   51.917   5.3342   29.685   5.3850   34.284   8.9147   27.042   6.7572   54.456   8.1852   49.379   6.8422 5.077263 10.66836 
1 1 1   15   25   30 o   29.134   7.8199   10.710   6.2967   13.482   9.3280   8.3891   8.5344   31.390   11.438   26.877   10.667 4.512869 15.63974 
1 1 1   15   25   31 o   26.896   10.817   0.0000   0.0000  ?   ?    8.9895   8.9122  ?   ?    26.896   10.817      ?      ? 
1 1 1   15   25   32 o   24.889   10.726   0.0000   0.0000  ?   ?    6.5206   9.6990  ?   ?    24.889   10.726      ?      ? 
1 1 1   15   25   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   25   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   25   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   26    0 o   50.158   5.6405   28.419   4.8311   20.679   7.1121   35.049   6.5828   42.182   9.6966   58.134   5.7651 0.000000 0.000000 
1 1 1   15   26    1 o   51.183   3.6004   26.485   3.6646   26.946   5.5029   26.119   4.9124   51.550   5.3374   50.816   4.8336 0.7342186 7.200761 
1 1 1   15   26    2 o   74.961   2.5244   56.076   3.6920   58.634   5.9709   54.493   4.6977   76.286   3.9135   73.635   3.1899 2.650826 5.048835 
1 1 1   15   26    3 o   26.661   6.2413   4.7528   3.6154   12.714   7.2923   2.1581   4.1631   34.406   10.002   18.916   7.4680 15.49047 12.48265 
1 1 1   15   26    4 f   24.712   5.6008   6.2303   3.2415   3.6202   5.0818   8.0207   4.2089   21.941   8.3516   27.483   7.4649 -5.542055 11.20154 
1 1 1   15   26    5 o   23.251   6.1436   4.5698   3.4841   1.9423   7.5222   5.2874   3.9312   23.508   9.7520   22.994   7.4748 0.5139599 12.28717 
1 1 1   15   26    6 o   67.553   2.9839   48.360   3.3384   41.872   6.8396   50.390   3.8250   64.250   5.3226   70.855   2.6992 -6.605110 5.967883 
1 1 1   15   26    7 f   63.370   3.1065   0.0000   0.0000  ?   ?    40.357   3.9372  ?   ?    63.370   3.1065      ?      ? 
1 1 1   15   26    8 o   81.963   2.4864   70.822   3.3276   62.039   6.9798   73.406   3.7855   78.358   4.4538   85.568   2.2120 -7.209290 4.972822 
1 1 1   15   26    9 o   72.096   2.7327   53.467   3.1781   50.575   6.9163   54.241   3.5783   70.661   4.8940   73.532   2.4332 -2.870171 5.465446 
1 1 1   15   26   10 o   26.883   4.9955   8.7134   2.6546   2.6389   5.9404   10.229   2.9674   21.976   8.8338   31.790   4.6672 -9.813852 9.990910 
1 1 1   15   26   11 o   28.595   5.2306   9.5316   2.7228   5.1354   6.3122   10.537   3.0181   24.936   9.3565   32.253   4.6788 -7.316071 10.46114 
1 1 1   15   26   12 o   36.662   4.6525   11.504   2.7085   18.918   6.4766   9.9325   2.9817   42.031   7.9928   31.292   4.7643 10.73931 9.305001 
1 1 1   15   26   13 o   45.915   3.6239   18.223   2.6095   27.108   6.5083   16.521   2.8484   51.357   6.3363   40.473   3.5189 10.88420 7.247865 
1 1 1   15   26   14 o   38.787   6.2670   17.678   3.2810   13.370   9.8695   18.213   3.4789   35.171   11.844   42.404   4.1020 -7.232777 12.53401 
1 1 1   15   26   15 o   53.623   3.8800   28.249   4.0397   34.768   6.7775   24.657   5.0311   58.133   5.8294   49.112   5.1220 9.020477 7.759941 
1 1 1   15   26   16 o   75.371   2.8733   56.455   4.1688   61.980   7.0443   53.477   5.1717   78.022   4.5143   72.720   3.5559 5.302826 5.746573 
1 1 1   15   26   17 f   63.181   3.4638   40.729   4.0744   41.019   7.2259   40.594   4.9335   63.093   5.7264   63.269   3.8988 -0.1758080 6.927646 
1 1 1   15   26   18 o  125.475   2.2452  160.141   5.4289  154.858   8.8846  163.289   6.8582  123.634   3.5931  127.316   2.6934 -3.682442 4.490484 
1 1 1   15   26   19 f   31.598   6.9214   7.7331   4.0025   19.000   9.5304   5.3202   4.4103   40.173   11.357   23.023   7.9147 17.14970 13.84282 
1 1 1   15   26   20 o   61.939   3.5602   41.006   4.1090   34.954   6.9221   44.299   5.1059   57.905   5.9771   65.973   3.8697 -8.067776 7.120407 
1 1 1   15   26   21 o   46.811   4.2479   21.888   3.8378   27.444   6.5586   18.995   4.7327   50.941   6.4374   42.681   5.5442 8.259876 8.495830 
1 1 1   15   26   22 o   81.439   3.1044   68.169   4.9197   67.679   7.9035   68.479   6.2861   80.951   4.8816   81.927   3.8364 -0.9755173 6.208757 
1 1 1   15   26   23 o   37.536   7.2006   17.893   5.6986   12.040   9.5379   21.143   7.1065   32.062   11.577   43.010   8.5653 -10.94776 14.40116 
1 1 1   15   26   24 o   76.723   3.1815   60.031   4.8157   65.116   7.5654   56.567   6.2441   79.272   4.7718   74.174   4.2091 5.098854 6.362903 
1 1 1   15   26   25 f   28.602   6.9091   4.9462   5.7526  -5.1626   7.5285   19.130   8.9177   17.998   8.4228   39.206   10.955 -21.20798 13.81830 
1 1 1   15   26   26 o   41.672   6.6423   19.540   5.3178   28.528   8.8521   14.465   6.6519   48.849   9.3960   34.495   9.3913 14.35387 13.28463 
1 1 1   15   26   27 o   20.248   6.4453  -0.5827   5.0742   1.2611   9.1467  -1.4024   6.0987   22.744   10.083   17.751   8.0311 4.993032 12.89069 
1 1 1   15   26   28 o   23.427   6.7473   4.5641   5.2183  -0.9268   8.6927   7.6578   6.5249   20.995   9.5340   25.859   9.5502 -4.863455 13.49461 
1 1 1   15   26   29 o   26.318   7.4182   7.7295   5.9083   6.2989   8.4434   9.1022   8.2704   25.202   10.383   27.435   10.598 -2.233734 14.83634 
1 1 1   15   26   30 o   27.269   6.8902   6.0079   5.9955   19.079   8.5724  -6.5082   8.3885   36.868   10.886   17.669   8.4500 19.19921 13.78031 
1 1 1   15   26   31 o   27.900   10.894   0.0000   0.0000  ?   ?    10.831   8.7874  ?   ?    27.900   10.894      ?      ? 
1 1 1   15   26   32 o   21.719   9.8823   0.0000   0.0000  ?   ?    1.3361   9.4415  ?   ?    21.719   9.8823      ?      ? 
1 1 1   15   26   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   26   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   26   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   27    0 o   12.382   5.9128  -1.9914   4.0851  -1.2899   5.7248  -2.7191   5.8311   12.753   8.5179   12.011   8.2031 0.000000 0.000000 
1 1 1   15   27    1 o   17.364   5.0520   1.0340   2.8375   0.3142   4.0580   1.7227   3.9691   16.663   7.0503   18.065   7.2378 -1.402323 10.10406 
1 1 1   15   27    2 o   30.923   4.9006   10.775   3.0302   6.1536   4.7866   13.865   3.9144   24.879   8.2481   36.966   5.2946 -12.08751 9.801240 
1 1 1   15   27    3 o   38.839   3.8625   15.280   2.9687   15.608   4.5603   15.039   3.9108   39.160   5.8227   38.519   5.0764 0.6402664 7.724921 
1 1 1   15   27    4 o   54.081   2.9431   28.026   3.0912   36.195   5.1863   23.525   3.8496   59.864   4.3317   48.299   3.9853 11.56577 5.886110 
1 1 1   15   27    5 o   98.494   2.1870   95.765   3.5844  100.688   7.6827   94.396   4.0525   99.945   3.8435   97.043   2.0880 2.901733 4.374017 
1 1 1   15   27    6 o   17.061   5.1838  -1.8043   2.7243   3.6033   5.8845  -3.2794   3.0735   22.869   8.9177   11.253   5.2878 11.61660 10.36758 
1 1 1   15   27    7 o  112.515   2.0628  125.694   3.9623  130.133   8.1579  124.323   4.5328  113.660   3.5887  111.369   2.0351 2.290848 4.125576 
1 1 1   15   27    8 o   41.254   4.6089   19.657   2.7781   14.796   6.2139   20.871   3.1057   36.980   8.5634   45.528   3.4108 -8.548397 9.217700 
1 1 1   15   27    9 o   83.564   2.3925   72.386   3.3424   66.546   6.8743   74.194   3.8250   81.124   4.2369   86.004   2.2237 -4.879707 4.785038 
1 1 1   15   27   10 o   65.856   2.8671   43.672   2.9750   44.120   6.7878   43.566   3.3099   65.845   5.1543   65.867   2.5125 -0.2136230E-01 5.734113 
1 1 1   15   27   11 f   81.298   2.4785   69.016   3.1041   62.997   7.1063   70.436   3.4507   78.797   4.5093   83.798   2.0589 -5.001198 4.957079 
1 1 1   15   27   12 o   77.463   2.5343   58.032   3.0059   64.713   7.2902   56.664   3.2994   79.793   4.5682   75.133   2.1957 4.659584 5.068509 
1 1 1   15   27   13 o   74.812   2.5398   53.950   3.2419   61.722   6.8301   51.690   3.6832   77.929   4.3823   71.695   2.5687 6.233704 5.079646 
1 1 1   15   27   14 o  105.231   3.3761  112.621   5.5668  113.535   12.757  112.406   6.1870  104.842   6.0839  105.620   2.9289 -0.7772751 6.752170 
1 1 1   15   27   15 o  103.444   2.4673  110.540   4.9108   98.768   7.8755  118.029   6.2815   98.664   3.9911  108.224   2.9021 -9.560127 4.934653 
1 1 1   15   27   16 o   21.995   6.2198   3.1462   4.1368   3.0423   5.9527   3.2433   5.7529   22.016   8.8458   21.975   8.7462 0.4092216E-01 12.43958 
1 1 1   15   27   17 o   58.831   3.5823   34.789   4.0751   38.519   6.8183   32.717   5.0828   61.064   5.5829   56.598   4.4903 4.466179 7.164579 
1 1 1   15   27   18 o   79.596   2.8329   64.437   4.3789   64.707   7.0974   64.271   5.5642   79.563   4.4602   79.629   3.4938 -0.6608582E-01 5.665735 
1 1 1   15   27   19 o   35.905   5.2770   12.339   3.6812   22.491   6.3898   7.2955   4.5036   46.010   6.9439   25.799   7.9479 20.21060 10.55403 
1 1 1   15   27   20 o   27.652   6.2850   8.2925   3.8279   9.5181   6.3559   7.5948   4.7951   29.084   9.5045   26.221   8.2262 2.863432 12.57004 
1 1 1   15   27   21 o   26.082   6.2840   7.4143   3.9970   4.7745   6.5425   8.9863   5.0488   23.909   9.3864   28.256   8.3575 -4.347698 12.56791 
1 1 1   15   27   22 o   60.273   3.3811   37.286   4.0511   32.364   5.4445   43.391   6.0638   55.819   4.8769   64.726   4.6842 -8.907310 6.762102 
1 1 1   15   27   23 o   24.620   5.9469   6.2714   3.5519   8.4819   5.2941   4.4617   4.7900   27.384   8.6527   21.857   8.1606 5.527388 11.89389 
1 1 1   15   27   24 o   51.031   6.3580   30.722   5.5669   28.067   10.464   31.770   6.5745   47.373   11.206   54.689   6.0108 -7.316425 12.71609 
1 1 1   15   27   25 o   21.379   9.4531   0.4595   7.9684   0.4595   7.9684  ?   ?    21.379   9.4531  ?   ?       ?      ? 
1 1 1   15   27   26 o   22.915   7.0260   2.3332   6.0480   4.9508   8.2308  -0.7389   8.9167   24.432   10.172   21.398   9.6944 3.033930 14.05198 
1 1 1   15   27   27 o   23.209   6.5276   4.5451   4.9666  -2.5375   8.3593   8.4093   6.1746   19.816   9.1180   26.603   9.3436 -6.786985 13.05525 
1 1 1   15   27   28 o   37.663   7.9382   19.399   6.3788   21.207   9.7185   18.030   8.4548   38.821   11.619   36.504   10.819 2.317280 15.87650 
1 1 1   15   27   29 o   54.538   6.1350   36.195   6.6889   37.156   9.4529   35.231   9.4663   55.429   8.5271   53.647   8.8227 1.781700 12.26996 
1 1 1   15   27   30 o   33.691   11.311   0.0000   0.0000  ?   ?    17.094   9.0022  ?   ?    33.691   11.311      ?      ? 
1 1 1   15   27   31 o   45.172   9.6400   0.0000   0.0000  ?   ?    27.163   8.4527  ?   ?    45.172   9.6400      ?      ? 
1 1 1   15   27   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   27   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   27   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   28    0 o  140.009   2.3004  197.684   6.4052  207.044   8.7925  187.101   9.3498  143.596   3.0646  136.422   3.4316 0.000000 0.000000 
1 1 1   15   28    1 o   29.837   4.8457   9.6062   2.8609   11.925   3.9941   7.1630   4.0999   33.658   6.1630   26.016   7.4794 7.642063 9.691433 
1 1 1   15   28    2 o  119.574   1.9840  140.353   4.4189  152.645   7.9880  134.932   5.3045  123.167   3.2427  115.981   2.2868 7.186012 3.967963 
1 1 1   15   28    3 o   34.703   4.4031   12.523   2.9553   12.493   4.5145   12.545   3.9094   34.311   6.8210   35.094   5.5698 -0.7826805 8.806170 
1 1 1   15   28    4 o   39.565   4.4935   16.375   3.4435   17.556   4.7081   15.016   5.0495   41.493   5.6735   37.638   6.9699 3.854378 8.987101 
1 1 1   15   28    5 o   33.720   5.2755   12.044   3.2432   11.755   6.0624   12.159   3.8387   32.904   8.9688   34.536   5.5576 -1.631886 10.55109 
1 1 1   15   28    6 o   96.622   2.2387   95.430   3.5202   91.444   7.5983   96.519   3.9722   95.131   3.9936   98.113   2.0243 -2.981255 4.477313 
1 1 1   15   28    7 o   61.259   3.2591   40.408   3.3388   33.720   6.6666   42.647   3.8574   57.409   5.8062   65.109   2.9623 -7.700054 6.518229 
1 1 1   15   28    8 o   66.202   2.8430   46.106   3.0502   41.301   6.4946   47.465   3.4550   63.667   5.1004   68.738   2.5132 -5.070793 5.686001 
1 1 1   15   28    9 o   61.819   2.8481   37.799   2.8429   40.247   6.3592   37.187   3.1781   62.818   5.0616   60.820   2.6127 1.998028 5.696113 
1 1 1   15   28   10 o   40.761   4.3113   17.426   2.6268   17.282   6.0708   17.459   2.9137   39.951   7.8784   41.572   3.5044 -1.621361 8.622648 
1 1 1   15   28   11 o   30.774   5.1498   11.582   2.9108   6.1474   6.0368   13.228   3.3225   25.510   9.2104   36.038   4.6097 -10.52864 10.29956 
1 1 1   15   28   12 o   45.477   3.7344   20.718   2.7956   22.062   6.0768   20.357   3.1486   46.082   6.5935   44.872   3.5084 1.209766 7.468753 
1 1 1   15   28   13 o   52.530   3.8489   27.527   3.8836   31.300   6.6344   25.560   4.7901   55.030   6.0280   50.030   4.7872 5.000126 7.697722 
1 1 1   15   28   14 f   85.073   4.0708   86.057   5.0859   57.754   11.210   93.392   5.7071   73.925   7.5822   96.222   2.9656 -22.29749 8.141532 
1 1 1   15   28   15 o   26.848   5.5956   8.2207   3.6606   0.9232   6.2809   11.974   4.5047   20.508   8.7281   33.188   7.0045 -12.67931 11.19116 
1 1 1   15   28   16 o   89.572   2.7790   81.876   4.9581   77.360   7.2115   85.924   6.8278   87.141   4.1379   92.004   3.7106 -4.863152 5.557942 
1 1 1   15   28   17 f   30.920   5.7595   10.832   3.5684   9.7814   5.7825   11.478   4.5348   29.547   8.9866   32.293   7.2062 -2.745819 11.51909 
1 1 1   15   28   18 o   18.682   5.6279   0.8181   3.6379   1.1755   5.7294   0.5766   4.7090   19.706   8.3594   17.658   7.5376 2.047094 11.25589 
1 1 1   15   28   19 o   28.704   5.6466   7.7974   3.8367   16.416   5.9350   1.6096   5.0288   38.269   8.0124   19.138   7.9585 19.13174 11.29321 
1 1 1   15   28   20 o   16.483   5.2889  -4.2756   3.8726   1.5299   6.0315  -8.3476   5.0513   20.320   8.5963   12.646   6.1640 7.674061 10.57785 
1 1 1   15   28   21 o   47.150   4.4518   23.721   4.1451   23.259   6.3352   24.067   5.4812   46.504   6.8114   47.796   5.7339 -1.292099 8.903538 
1 1 1   15   28   22 o   54.652   4.6388   33.286   4.6106   27.985   8.0172   35.906   5.6359   50.441   7.9471   58.864   4.7872 -8.422661 9.277611 
1 1 1   15   28   23 o   32.801   6.8870   13.776   5.1689   7.0997   8.8707   17.207   6.3602   27.139   10.842   38.462   8.4953 -11.32284 13.77391 
1 1 1   15   28   24 o   73.224   4.4807   0.0000   0.0000  ?   ?    55.843   6.5619  ?   ?    73.224   4.4807      ?      ? 
1 1 1   15   28   25 f   28.900   6.7582   10.415   5.1714   2.1889   8.5671   15.130   6.4865   22.752   9.9441   35.047   9.1546 -12.29419 13.51638 
1 1 1   15   28   26 o   24.110   6.5378   5.2808   5.0346  -3.0896   8.2456   10.256   6.3571   19.409   8.9789   28.811   9.5054 -9.401688 13.07569 
1 1 1   15   28   27 o   25.842   6.8622   2.7044   5.8629   17.294   8.8869  -8.5394   7.8015   35.303   11.216   16.380   7.9091 18.92302 13.72446 
1 1 1   15   28   28 o   25.159   6.9575   3.9250   6.3608 -10.6789   9.6311   15.223   8.4711   17.576   8.5572   32.743   10.973 -15.16678 13.91492 
1 1 1   15   28   29 o   24.098   7.1501   3.5411   5.6805   13.548   9.9440  -1.3061   6.9209   29.983   11.613   18.212   8.3449 11.77133 14.30024 
1 1 1   15   28   30 o   17.634   8.4481   0.0000   0.0000  ?   ?   -6.0646   8.4800  ?   ?    17.634   8.4481      ?      ? 
1 1 1   15   28   31 o   38.166   11.674   0.0000   0.0000  ?   ?    22.813   9.7390  ?   ?    38.166   11.674      ?      ? 
1 1 1   15   28   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   28   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   29    0 o   15.355   6.6703   2.2409   3.8072   1.5969   4.9861   3.1414   5.8959   14.153   8.8430   16.558   9.9886 0.000000 0.000000 
1 1 1   15   29    1 o   86.615   2.0191   75.489   3.4936   70.939   4.9166   80.129   4.9653   83.965   2.9278   89.265   2.7812 -5.299965 4.038164 
1 1 1   15   29    2 o   36.594   4.6809   14.237   3.0820   13.592   5.5007   14.532   3.7209   35.402   7.9624   37.787   4.9236 -2.384640 9.361709 
1 1 1   15   29    3 o  133.378   1.6815  178.963   4.4211  176.756   6.8345  180.551   5.7975  132.621   2.5767  134.135   2.1611 -1.514343 3.362984 
1 1 1   15   29    4 o   59.725   3.0119   36.517   3.5565   39.248   4.8046   33.206   5.2897   62.293   3.8564   57.156   4.6274 5.136642 6.023706 
1 1 1   15   29    5 o   91.397   2.2888   83.122   3.8322   87.001   7.0744   81.512   4.5591   92.740   3.8141   90.055   2.5313 2.684837 4.577674 
1 1 1   15   29    6 o   40.460   4.1002   14.886   2.8203   20.732   6.1989   13.361   3.1671   44.652   6.9413   36.268   4.3662 8.384308 8.200351 
1 1 1   15   29    7 o   78.435   2.3449   58.649   3.2438   69.533   6.5510   55.113   3.7336   82.834   3.9543   74.037   2.5215 8.796585 4.689839 
1 1 1   15   29    8 o   89.544   2.2045   78.530   3.1148   84.731   7.2127   77.108   3.4534   91.426   3.9446   87.662   1.9697 3.764053 4.409019 
1 1 1   15   29    9 o   74.990   2.4885   57.303   2.9646   56.111   6.6385   57.600   3.3133   74.247   4.4706   75.733   2.1875 -1.485954 4.977064 
1 1 1   15   29   10 o   66.635   2.8594   43.967   3.2482   47.201   6.7477   42.992   3.7058   67.942   4.9658   65.329   2.8363 2.613045 5.718719 
1 1 1   15   29   11 f  111.405   2.1076  128.059   4.0038  119.560   8.0358  130.865   4.6178  108.636   3.6985  114.174   2.0223 -5.537338 4.215250 
1 1 1   15   29   12 o   22.094   5.7349   4.1763   3.5463  -0.0032   5.7698   6.7137   4.4957   19.050   8.2418   25.137   7.9768 -6.087811 11.46982 
1 1 1   15   29   13 o  125.005   2.2574  157.880   5.3063  158.162   9.2336  157.741   6.4840  124.860   3.6976  125.150   2.5905 -0.2903900 4.514714 
1 1 1   15   29   14 o   48.993   5.1560   19.955   4.2510   37.171   9.8494   16.014   4.7126   58.739   8.3841   39.247   6.0037 19.49150 10.31203 
1 1 1   15   29   15 o   85.313   2.6843   74.863   4.3884   71.106   7.2324   77.052   5.5208   83.377   4.3372   87.250   3.1638 -3.873444 5.368500 
1 1 1   15   29   16 o   45.173   4.9720   22.234   4.3319   24.461   5.9407   19.707   6.3302   48.214   6.1608   42.132   7.8057 6.082123 9.944007 
1 1 1   15   29   17 o   27.199   5.9304   7.8660   3.9395   2.6135   5.7111   12.634   5.4411   20.990   8.5750   33.409   8.1944 -12.41899 11.86078 
1 1 1   15   29   18 o   82.484   2.8219   69.766   4.6365   67.308   6.7939   71.908   6.3432   81.026   4.1924   83.943   3.7783 -2.917145 5.643727 
1 1 1   15   29   19 o   20.934   5.9554   2.1826   3.8842   6.0989   6.0813  -0.5159   5.0480   24.711   9.2012   17.158   7.5634 7.552565 11.91075 
1 1 1   15   29   20 o  112.621   2.4662  128.453   5.5045  135.229   8.4542  123.467   7.2522  115.066   3.6736  110.176   3.2912 4.890396 4.932306 
1 1 1   15   29   21 o   30.051   6.9362   9.6913   4.3977   13.173   8.4162   8.3836   5.1578   32.940   10.937   27.161   8.5337 5.778910 13.87236 
1 1 1   15   29   22 o   72.223   4.6079   0.0000   0.0000  ?   ?    54.270   6.6560  ?   ?    72.223   4.6079      ?      ? 
1 1 1   15   29   23 o   43.919   6.3027   22.929   5.2615   22.553   8.6247   23.152   6.6402   42.242   10.289   45.596   7.2816 -3.353161 12.60534 
1 1 1   15   29   24 o   52.602   6.5656   32.997   6.7364   29.874   8.9370   37.106   10.251   49.467   9.3735   55.737   9.1960 -6.269440 13.13116 
1 1 1   15   29   25 o   38.892   6.7583   16.755   5.2437   29.847   9.0568   10.153   6.4314   49.148   9.5546   28.637   9.5608 20.51173 13.51664 
1 1 1   15   29   26 o   66.172   5.3722   50.593   6.9977   60.139   9.9584   41.283   9.8352   73.235   6.7989   59.108   8.3196 14.12691 10.74434 
1 1 1   15   29   27 o   23.977   10.075   0.0000   0.0000  ?   ?    5.5502   8.1927  ?   ?    23.977   10.075      ?      ? 
1 1 1   15   29   28 o   25.302   7.3580   6.8884   6.1183   11.995   9.1239   2.7159   8.2476   28.826   11.132   21.777   9.6247 7.048809 14.71600 
1 1 1   15   29   29 o   28.781   7.9090   11.939   6.5984   8.9259   9.1251   15.242   9.5525   26.238   10.799   31.324   11.558 -5.085279 15.81796 
1 1 1   15   29   30 o   22.431   10.051   0.0000   0.0000  ?   ?    3.1357   9.3344  ?   ?    22.431   10.051      ?      ? 
1 1 1   15   29   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   29   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   30    0 o   68.199   3.2275   46.849   4.3275   41.891   5.7032   53.577   6.6438   63.975   4.5023   72.424   4.6255 0.000000 0.000000 
1 1 1   15   30    1 o   51.667   2.7914   27.205   2.8510   22.313   4.0004   32.255   4.0643   46.862   4.2683   56.473   3.5985 -9.610497 5.582748 
1 1 1   15   30    2 o   80.006   2.4692   63.651   3.6099   67.293   6.7066   62.166   4.2834   81.424   4.1183   78.588   2.7252 2.836533 4.938349 
1 1 1   15   30    3 o   75.108   2.1955   56.273   3.2655   61.202   5.0575   52.749   4.2764   77.868   3.2475   72.348   2.9555 5.519554 4.391011 
1 1 1   15   30    4 o   85.981   2.0052   73.908   3.3846   77.285   5.3748   71.688   4.3571   87.544   3.0698   84.418   2.5806 3.126038 4.010391 
1 1 1   15   30    5 o   51.923   3.4011   23.983   3.2164   36.843   6.3739   19.590   3.7255   59.940   5.3169   43.906   4.2426 16.03401 6.802157 
1 1 1   15   30    6 o  100.580   2.0322  101.742   3.4663  102.275   7.1497  101.578   3.9633  100.552   3.5552  100.608   1.9697 -0.5538940E-01 4.064365 
1 1 1   15   30    7 o   80.720   2.4139   68.698   3.2395   60.711   6.6359   71.197   3.7119   77.252   4.2950   84.187   2.2045 -6.934326 4.827704 
1 1 1   15   30    8 o   40.939   3.8987   15.510   2.5571   20.351   6.0380   14.452   2.8228   44.117   6.8431   37.760   3.7377 6.356998 7.797344 
1 1 1   15   30    9 f   70.868   2.6765   52.513   2.9394   48.461   6.6870   53.483   3.2725   68.791   4.8604   72.945   2.2431 -4.154564 5.353019 
1 1 1   15   30   10 o   65.771   2.7167   43.290   2.7323   44.941   6.5154   42.937   3.0097   66.198   4.9212   65.344   2.3030 0.8535461 5.433370 
1 1 1   15   30   11 o   21.856   5.9059   3.9303   3.5119   3.7249   5.7787   4.0505   4.4222   22.409   8.8139   21.303   7.8633 1.106207 11.81172 
1 1 1   15   30   12 o   50.359   3.9455   27.012   3.6887   24.035   6.3380   28.537   4.5360   47.848   6.6231   52.870   4.2898 -5.022327 7.891040 
1 1 1   15   30   13 o   73.026   2.9992   54.868   4.2007   53.329   6.9506   55.753   5.2726   71.974   4.8286   74.077   3.5588 -2.103142 5.998372 
1 1 1   15   30   14 o   23.436   6.1202   5.1852   3.8953   2.5886   6.0917   6.9814   5.0666   21.423   8.8213   25.450   8.4859 -4.026968 12.24031 
1 1 1   15   30   15 o   66.846   3.4045   45.844   4.5284   48.713   6.8263   43.589   6.0516   68.633   4.9730   65.058   4.6509 3.575043 6.809000 
1 1 1   15   30   16 o   16.603   5.3115  -2.1268   3.7964  -4.1190   5.8283  -0.6585   5.0035   16.130   7.4951   17.075   7.5281 -0.9458275 10.62305 
1 1 1   15   30   17 o   35.636   5.3359   14.815   3.7356   9.8076   5.6457   18.715   4.9820   29.173   8.8811   42.098   5.9172 -12.92475 10.67177 
1 1 1   15   30   18 o   16.580   5.2735  -1.8062   3.7217  -4.3147   5.6116   0.1636   4.9727   15.559   7.2778   17.601   7.6337 -2.042279 10.54702 
1 1 1   15   30   19 o   45.720   5.7904   29.771   4.4896   10.825   8.0886   38.207   5.3973   30.573   10.698   60.867   4.4337 -30.29387 11.58072 
1 1 1   15   30   20 o   32.153   7.1492   12.421   4.9979   12.673   8.4527   12.285   6.1972   32.171   10.961   32.134   9.1818 0.3667831E-01 14.29839 
1 1 1   15   30   21 o   30.434   7.2172   10.436   4.9679   15.212   8.6196   8.0599   6.0791   34.350   11.060   26.518   9.2752 7.831408 14.43438 
1 1 1   15   30   22 o   32.299   9.0595   0.0000   0.0000  ?   ?    12.783   6.0877  ?   ?    32.299   9.0595      ?      ? 
1 1 1   15   30   23 o   19.113   6.0768  -1.0343   4.9618  -6.6826   8.4008   1.9917   6.1489   18.003   8.5658   20.223   8.6220 -2.219536 12.15369 
1 1 1   15   30   24 o   26.448   7.4568   7.1385   6.3060   11.681   8.4493   1.4268   9.4745   30.035   10.891   22.861   10.188 7.174686 14.91364 
1 1 1   15   30   25 o   29.591   6.6278   6.8350   6.0341   23.690   8.7504  -8.4461   8.3318   42.193   10.418   16.989   8.1959 25.20349 13.25560 
1 1 1   15   30   26 o   20.992   6.6968   0.1791   6.1074   3.8311   8.4670  -3.7819   8.8179   22.864   9.9393   19.120   8.9777 3.744196 13.39363 
1 1 1   15   30   27 o   31.637   7.6441   13.783   6.4070   5.8083   8.7759   22.884   9.3755   24.034   10.275   39.240   11.320 -15.20525 15.28818 
1 1 1   15   30   28 o   25.234   7.4667   7.5705   6.3464   6.1697   8.9819   8.9670   8.9684   24.243   10.381   26.225   10.735 -1.981945 14.93344 
1 1 1   15   30   29 o   19.303   9.0267   0.0000   0.0000  ?   ?   -2.0493   8.6245  ?   ?    19.303   9.0267      ?      ? 
1 1 1   15   30   30 o   32.560   11.408   0.0000   0.0000  ?   ?    16.853   9.2003  ?   ?    32.560   11.408      ?      ? 
1 1 1   15   30   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   31    0 o   37.019   6.0511   16.152   3.8880   14.097   5.5201   18.175   5.4772   33.674   9.4778   40.362   7.5257 0.000000 0.000000 
1 1 1   15   31    1 o  157.796   1.7032  250.315   5.3079  251.060   8.1825  249.774   6.9744  157.928   2.5906  157.664   2.2118 0.2646179 3.406355 
1 1 1   15   31    2 o   57.604   3.1176   34.244   3.3959   32.466   5.7530   35.195   4.2070   56.254   5.1134   58.954   3.5680 -2.699986 6.235198 
1 1 1   15   31    3 o   76.655   2.1141   59.359   3.2125   58.731   4.8633   59.845   4.2788   76.248   3.1892   77.062   2.7762 -0.8138657 4.228269 
1 1 1   15   31    4 o   20.416   5.1713   3.3650   2.6962   5.9237   4.2961   1.7024   3.4631   23.865   7.8141   16.967   6.7755 6.898304 10.34250 
1 1 1   15   31    5 o   38.210   4.1901   13.871   3.0148   19.108   5.5193   11.643   3.5992   42.795   6.4485   33.624   5.3520 9.170971 8.380219 
1 1 1   15   31    6 o   64.661   2.1532   42.068   2.5958   42.647   4.6059   41.798   3.1423   64.873   3.5499   64.449   2.4378 0.4241257 4.306387 
1 1 1   15   31    7 o   18.651   4.5085   3.2935   2.4209  -7.3274   5.6680   5.6635   2.6775   14.357   6.8851   22.946   5.8225 -8.588693 9.016978 
1 1 1   15   31    8 o   93.697   2.1063   84.096   3.1893   96.552   7.2574   81.115   3.5505   97.522   3.7209   89.872   1.9753 7.650520 4.212699 
1 1 1   15   31    9 o   61.355   2.8538   37.279   3.0013   40.470   6.1979   36.302   3.4303   62.741   4.9393   59.970   2.8600 2.771408 5.707534 
1 1 1   15   31   10 o   29.756   5.2575   7.9024   2.6816   14.167   5.9478   6.3040   3.0043   35.429   8.4918   24.084   6.2012 11.34546 10.51505 
1 1 1   15   31   11 o   74.254   2.9092   56.078   4.1157   57.505   7.0060   55.326   5.0858   74.722   4.6881   73.787   3.4463 0.9346237 5.818479 
1 1 1   15   31   12 o   99.814   2.5436  101.838   5.0505   96.528   7.4139  106.435   6.8988   97.268   3.8111  102.360   3.3699 -5.091393 5.087289 
1 1 1   15   31   13 o   46.971   6.0972   25.174   4.6974   23.559   9.6255   25.679   5.3818   44.260   10.926   49.683   5.4161 -5.423344 12.19439 
1 1 1   15   31   14 o  121.769   2.3630  150.019   5.6976  155.262   8.7562  146.169   7.5033  123.484   3.5455  120.053   3.1250 3.430283 4.726100 
1 1 1   15   31   15 o   54.460   4.5297   31.734   4.8777   32.528   6.4935   30.706   7.3892   55.526   5.8473   53.393   6.9196 2.132607 9.059341 
1 1 1   15   31   16 o   84.619   2.8643   73.254   4.8015   75.248   7.3502   71.769   6.3417   85.482   4.2993   83.756   3.7858 1.726654 5.728517 
1 1 1   15   31   17 o   34.612   5.9654   15.352   4.2520   7.3369   7.7232   18.838   5.0935   27.018   10.292   42.207   6.0340 -15.18856 11.93074 
1 1 1   15   31   18 o   45.844   5.5214   23.737   4.7826   22.233   7.5744   24.733   6.1675   43.636   8.9866   48.051   6.4176 -4.414761 11.04283 
1 1 1   15   31   19 o   32.936   6.6707   13.888   5.0935   6.2391   8.1831   18.726   6.5080   25.812   10.371   40.061   8.3924 -14.24887 13.34148 
1 1 1   15   31   20 o   39.272   6.3760   17.512   4.8601   25.481   7.9552   12.766   6.1389   46.206   8.9271   32.339   9.1062 13.86678 12.75207 
1 1 1   15   31   21 o   39.509   6.1632   20.499   4.7842   12.357   7.9561   25.111   5.9878   31.003   10.633   48.016   6.2352 -17.01329 12.32639 
1 1 1   15   31   22 o   47.452   6.1446   26.889   5.2737   26.192   9.2674   27.222   6.4133   45.095   10.468   49.810   6.4378 -4.714825 12.28916 
1 1 1   15   31   23 o   50.441   5.8513   27.677   5.5240   38.705   9.8524   22.620   6.6712   57.062   8.6330   43.820   7.9007 13.24257 11.70251 
1 1 1   15   31   24 o   27.781   6.8790   7.8180   5.7776  -3.0319   8.2662   18.181   8.0787   19.074   8.8877   36.488   10.502 -17.41360 13.75805 
1 1 1   15   31   25 o   29.360   7.7305   12.210   6.0677   12.235   8.7483   12.188   8.4231   29.346   11.014   29.373   10.850 -0.2680397E-01 15.46098 
1 1 1   15   31   26 o   22.710   7.0528   3.8076   6.1960   4.8297   8.5194   2.6599   9.0276   23.221   10.030   22.200   9.9177 1.021477 14.10562 
1 1 1   15   31   27 o   18.981   6.2683  -2.6051   5.9425  -1.1402   8.3456  -4.1118   8.4636   19.600   9.0543   18.362   8.6710 1.238171 12.53658 
1 1 1   15   31   28 o   43.641   6.8187   27.732   6.9003   9.5463   9.8612   45.180   9.6590   26.477   11.086   60.806   7.9425 -34.32884 13.63748 
1 1 1   15   31   29 o   15.470   7.6192   0.0000   0.0000  ?   ?  -11.7935   8.3580  ?   ?    15.470   7.6192      ?      ? 
1 1 1   15   31   30 o   34.064   11.154   0.0000   0.0000  ?   ?    19.468   8.7539  ?   ?    34.064   11.154      ?      ? 
1 1 1   15   32    0 o   29.831   7.7885   12.450   4.2859   12.230   6.4499   12.623   5.7353   29.026   11.549   30.636   10.453 0.000000 0.000000 
1 1 1   15   32    1 o   17.709   4.8985   1.6555   2.6570  -0.6360   3.7387   3.9936   3.7766   14.882   6.5363   20.535   7.2978 -5.653152 9.796958 
1 1 1   15   32    2 o   19.337   5.3368   1.4712   2.9796   5.6824   5.1165  -0.6899   3.6653   23.996   8.4976   14.677   6.4588 9.318677 10.67356 
1 1 1   15   32    3 o   69.167   2.5252   48.600   3.4880   50.265   4.8601   46.832   5.0089   70.422   3.4507   67.911   3.6879 2.511299 5.050488 
1 1 1   15   32    4 o   24.488   5.2047   6.4329   2.6916   6.5701   4.4295   6.3525   3.3890   24.787   7.9231   24.188   6.7513 0.5985527 10.40940 
1 1 1   15   32    5 o   61.069   2.9874   39.742   3.1755   34.632   6.0461   41.688   3.7316   57.899   5.2213   64.238   2.9045 -6.339806 5.974779 
1 1 1   15   32    6 o   55.417   2.4325   31.163   2.5324   31.205   4.4124   31.143   3.0924   55.302   3.9894   55.531   2.7844 -0.2293930 4.864983 
1 1 1   15   32    7 o   49.204   3.1914   23.938   2.5558   26.538   5.6937   23.282   2.8601   50.443   5.6436   47.965   2.9815 2.478493 6.382761 
1 1 1   15   32    8 o   47.564   3.3034   18.819   2.4573   31.363   6.2635   16.537   2.6714   54.769   5.7181   40.359   3.3096 14.41008 6.606797 
1 1 1   15   32    9 o   37.095   4.4999   15.392   2.3874   13.781   5.7589   15.727   2.6235   34.836   8.3598   39.354   3.3331 -4.518639 8.999749 
1 1 1   15   32   10 o   28.175   5.8182   8.9253   3.7600   4.3845   5.5752   12.714   5.0924   22.637   8.7104   33.713   7.7158 -11.07516 11.63637 
1 1 1   15   32   11 o   88.238   3.4983   0.0000   0.0000  ?   ?    79.212   6.1736  ?   ?    88.238   3.4983      ?      ? 
1 1 1   15   32   12 o   24.069   6.1293   5.6221   3.7540   7.7244   5.8343   4.1367   4.9041   26.557   9.1057   21.581   8.2073 4.976065 12.25861 
1 1 1   15   32   13 o   51.985   5.9205   33.507   4.9809   23.927   9.4486   37.194   5.8615   44.145   10.780   59.824   4.8989 -15.67877 11.84106 
1 1 1   15   32   14 o   84.767   2.8562   74.365   4.7950   67.058   7.0477   80.663   6.5428   80.675   4.3680   88.860   3.6815 -8.185318 5.712487 
1 1 1   15   32   15 o   26.224   6.8172   6.6368   5.0923   0.8398   7.7999   10.943   6.7228   21.857   9.5211   30.591   9.7593 -8.734175 13.63432 
1 1 1   15   32   16 o   84.385   3.5189   74.027   5.7106   75.137   9.4835   73.396   7.1529   84.403   5.6180   84.367   4.2391 0.3601074E-01 7.037875 
1 1 1   15   32   17 o   51.121   5.1001   27.231   5.0508   35.424   8.5466   22.834   6.2611   56.480   7.5661   45.763   6.8409 10.71746 10.20017 
1 1 1   15   32   18 o   33.738   6.7851   13.988   4.7106   14.507   7.6386   13.670   5.9838   33.783   10.340   33.692   8.7890 0.9121323E-01 13.57024 
1 1 1   15   32   19 o   26.901   7.1163   8.3026   4.9990   8.0782   8.7222   8.4124   6.1004   27.129   10.778   26.673   9.2950 0.4559059 14.23261 
1 1 1   15   32   20 o   22.529   6.5484   3.5046   4.5863   7.0073   7.6733   1.5579   5.7205   25.684   10.139   19.373   8.2899 6.310467 13.09675 
1 1 1   15   32   21 o   23.348   8.9978   0.0000   0.0000  ?   ?    5.6532   5.9541  ?   ?    23.348   8.9978      ?      ? 
1 1 1   15   32   22 o   20.981   6.3948   2.4607   4.7136   2.0176   8.0141   2.6950   5.8282   21.744   9.5596   20.217   8.4965 1.526142 12.78970 
1 1 1   15   32   23 o   46.188   10.668   29.057   9.6630   29.057   9.6630  ?   ?    46.188   10.668  ?   ?       ?      ? 
1 1 1   15   32   24 o   27.533   7.6685   8.9868   6.7285   1.4457   9.3474   17.096   9.6930   21.860   9.9136   33.206   11.702 -11.34546 15.33703 
1 1 1   15   32   25 o   28.469   7.4709   11.117   5.9781   6.0242   8.4795   16.150   8.4293   23.980   10.171   32.959   10.946 -8.978750 14.94173 
1 1 1   15   32   26 o   34.166   6.9193   15.888   6.1173   3.4661   8.6365   28.395   8.6660   22.304   9.8545   46.027   9.7158 -23.72301 13.83861 
1 1 1   15   32   27 o   23.169   6.9407   1.1261   6.0187   14.446   9.5903  -7.5293   7.7307   30.208   11.480   16.131   7.8036 14.07746 13.88149 
1 1 1   15   32   28 o   22.187   6.9962   3.1372   6.2184   6.3576   9.6286   0.8329   8.1448   24.181   10.555   20.193   9.1853 3.987772 13.99244 
1 1 1   15   32   29 o   26.410   10.622   0.0000   0.0000  ?   ?    11.528   8.5959  ?   ?    26.410   10.622      ?      ? 
1 1 1   15   33    0 o   28.831   7.1254   11.394   3.7482   12.901   5.3395   9.9307   5.2629   31.556   9.6983   26.105   10.442 0.000000 0.000000 
1 1 1   15   33    1 o   94.068   1.7902   89.277   3.3680   89.009   4.7395   89.551   4.7869   93.928   2.5230   94.208   2.5406 -0.2797394 3.580501 
1 1 1   15   33    2 o   25.394   5.1558   7.3009   2.8012   5.3591   4.4953   8.5336   3.5816   22.911   7.9795   27.877   6.5313 -4.966383 10.31164 
1 1 1   15   33    3 o   57.930   2.7752   34.404   3.2026   36.420   4.4299   32.196   4.6353   59.781   3.7051   56.079   4.1328 3.701675 5.550479 
1 1 1   15   33    4 o   70.707   2.2329   50.997   3.0689   49.303   4.9142   52.081   3.9292   69.619   3.5294   71.796   2.7364 -2.177284 4.465890 
1 1 1   15   33    5 o   25.900   5.0225   7.3647   2.6586   7.7724   4.0697   7.0613   3.5115   26.469   7.4018   25.331   6.7908 1.138424 10.04496 
1 1 1   15   33    6 o  101.131   1.6259  103.630   3.1580  100.784   5.2179  105.275   3.9671   99.923   2.6110  102.339   1.9382 -2.416428 3.251751 
1 1 1   15   33    7 o   65.770   2.7039   42.819   2.9114   46.528   6.4126   41.856   3.2676   67.137   4.7758   64.403   2.5368 2.733215 5.407743 
1 1 1   15   33    8 o   56.314   3.0801   27.437   3.0987   45.504   6.4076   21.921   3.5402   66.311   4.8315   46.318   3.8216 19.99264 6.160199 
1 1 1   15   33    9 o   36.477   5.2675   14.692   3.6924   16.781   5.6367   13.122   4.8869   38.732   7.5458   34.221   7.3516 4.510746 10.53498 
1 1 1   15   33   10 o   31.970   5.9507   11.220   3.8859   16.076   6.1223   7.9439   5.0287   37.390   8.3937   26.550   8.4375 10.84018 11.90150 
1 1 1   15   33   11 o   73.371   3.0510   55.804   4.4145   52.943   6.7249   57.971   5.8519   71.509   4.7022   75.234   3.8891 -3.725403 6.102095 
1 1 1   15   33   12 o   51.599   4.6486   28.174   4.5839   29.327   7.7514   27.554   5.6844   51.929   7.4634   51.269   5.5438 0.6607018 9.297114 
1 1 1   15   33   13 o   52.755   6.2052   0.0000   0.0000  ?   ?    29.594   6.5471  ?   ?    52.755   6.2052      ?      ? 
1 1 1   15   33   14 o   62.038   4.3822   40.736   5.2894   42.966   8.6071   39.383   6.7048   62.954   6.8361   61.123   5.4847 1.831074 8.764391 
1 1 1   15   33   15 o   25.146   7.2735   4.4902   5.9379   0.5539   7.9562   9.4395   8.9214   21.466   9.4746   28.826   11.038 -7.360163 14.54706 
1 1 1   15   33   16 o   19.820   6.1577   0.6430   4.5858  -0.3601   7.6877   1.1971   5.7137   20.445   9.1424   19.194   8.2514 1.250721 12.31541 
1 1 1   15   33   17 o   48.779   5.5910   26.820   5.0843   29.378   8.6282   25.459   6.2930   49.374   9.0771   48.184   6.5302 1.190563 11.18198 
1 1 1   15   33   18 o   33.858   6.7933   14.878   4.8690   11.932   8.0391   16.584   6.1191   30.493   10.666   37.223   8.4161 -6.730188 13.58654 
1 1 1   15   33   19 o   83.169   3.8900   75.115   6.1194   70.833   10.277   77.467   7.6171   80.318   6.3974   86.019   4.4276 -5.700630 7.780071 
1 1 1   15   33   20 o   51.591   5.8324   32.405   5.3152   28.456   9.2456   34.354   6.4959   46.952   10.134   56.231   5.7762 -9.279213 11.66475 
1 1 1   15   33   21 o   90.821   5.5929   0.0000   0.0000  ?   ?    89.801   10.159  ?   ?    90.821   5.5929      ?      ? 
1 1 1   15   33   22 o   49.181   7.4570   32.998   7.1216   30.736   10.058   35.271   10.085   46.916   10.915   51.446   10.164 -4.529285 14.91401 
1 1 1   15   33   23 o   35.998   11.207   19.377   8.9231   19.377   8.9231  ?   ?    35.998   11.207  ?   ?       ?      ? 
1 1 1   15   33   24 o   47.129   7.3207   30.613   6.7067   31.312   9.7265   29.979   9.2602   47.426   10.531   46.832   10.171 0.5941353 14.64135 
1 1 1   15   33   25 o   19.957   6.4765  -0.9561   5.9693  -5.1109   8.3404   3.4074   8.5473   17.766   8.4792   22.148   9.7920 -4.382019 12.95302 
1 1 1   15   33   26 o   27.014   7.0482   7.1113   6.1347   19.805   8.8602  -4.5775   8.5024   35.951   11.163   18.076   8.6084 17.87587 14.09645 
1 1 1   15   33   27 o   19.173   6.4170  -3.0642   6.5770  -2.7057   9.1828  -3.4419   9.4243   19.220   9.0631   19.126   9.0870 0.9401703E-01 12.83401 
1 1 1   15   33   28 o   18.744   8.8183   0.0000   0.0000  ?   ?   -0.6726   8.5956  ?   ?    18.744   8.8183      ?      ? 
1 1 1   15   34    0 o   14.326   6.3414   1.7590   3.7087   3.1581   4.5517  -1.0048   6.3972   15.245   8.9692   13.407   8.9671 0.000000 0.000000 
1 1 1   15   34    1 o   43.833   3.3459   19.995   2.9043   16.865   4.1063   23.128   4.1082   40.262   5.0995   47.405   4.3331 -7.142735 6.691845 
1 1 1   15   34    2 o   48.331   3.5672   24.463   3.3336   23.563   5.3903   25.021   4.2422   47.352   5.6917   49.310   4.3016 -1.957260 7.134376 
1 1 1   15   34    3 o   82.537   2.3556   67.546   3.7826   62.147   4.7477   76.930   6.2588   78.261   3.0332   86.814   3.6047 -8.553696 4.711122 
1 1 1   15   34    4 o   88.896   2.5297   77.848   3.8914   86.409   7.9629   75.163   4.4603   91.562   4.3484   86.230   2.5863 5.332603 5.059377 
1 1 1   15   34    5 o   18.385   5.2911   2.0805   2.9102   1.6580   5.1684   2.2767   3.5215   19.212   8.0337   17.558   6.8880 1.654396 10.58229 
1 1 1   15   34    6 o  112.342   2.0385  123.470   4.0152  137.281   8.0670  118.922   4.6293  116.033   3.4762  108.651   2.1303 7.381699 4.077035 
1 1 1   15   34    7 o  109.526   2.5457  122.446   5.5756  122.722   7.8270  122.161   7.9443  109.671   3.5684  109.381   3.6315 0.2900391 5.091317 
1 1 1   15   34    8 o   94.997   2.7447   92.142   5.2079   86.830   7.1620   98.102   7.5864   92.095   3.8884   97.898   3.8747 -5.803596 5.489310 
1 1 1   15   34    9 o   95.590   2.7625   93.667   5.2751   98.550   7.4485   88.753   7.4718   98.156   3.7942   93.024   4.0160 5.131584 5.524908 
1 1 1   15   34   10 o   65.314   3.9105   44.010   5.0009   48.864   8.0834   41.000   6.3653   67.928   5.9500   62.700   5.0760 5.228573 7.821012 
1 1 1   15   34   11 o   48.211   5.4274   23.115   4.8421   37.093   8.6673   16.773   5.8380   58.081   7.4614   38.341   7.8837 19.73968 10.85474 
1 1 1   15   34   12 o   45.740   5.6412   24.308   4.8184   21.213   7.6953   26.303   6.1798   42.017   9.3951   49.463   6.2469 -7.446346 11.28238 
1 1 1   15   34   13 o   95.076   3.1642   93.703   5.9770   97.747   9.0583   90.584   7.9544   96.705   4.6835   93.447   4.2561 3.257904 6.328480 
1 1 1   15   34   14 o   38.789   6.2554   15.602   5.0470   30.809   8.5904   7.5857   6.2369   51.734   8.3025   25.844   9.3588 25.89034 12.51074 
1 1 1   15   34   15 o   43.960   6.2748   25.149   5.1021   16.920   8.6086   29.605   6.3345   35.661   10.989   52.260   6.0607 -16.59829 12.54955 
1 1 1   15   34   16 o   27.705   6.8217   9.4617   4.6795   6.7499   8.0924   10.824   5.7357   25.669   10.314   29.740   8.9312 -4.070711 13.64332 
1 1 1   15   34   17 o   26.525   6.9671   7.2302   4.6574   12.154   8.3852   5.0335   5.6008   30.550   10.872   22.499   8.7151 8.051220 13.93424 
1 1 1   15   34   18 o   18.764   6.0855  -1.6197   4.7542  -0.2968   8.6465  -2.1930   5.6918   21.037   9.5376   16.491   7.5610 4.545889 12.17110 
1 1 1   15   34   19 o   30.842   7.4168   12.883   5.4704   13.817   7.9641   12.050   7.5271   31.709   10.639   29.975   10.336 1.734213 14.83357 
1 1 1   15   34   20 o   21.674   6.7655   1.6363   5.7652   5.9052   8.7677  -1.6155   7.6522   24.392   10.344   18.956   8.7229 5.435736 13.53090 
1 1 1   15   34   21 o   42.442   7.1678   24.533   6.7767   12.139   9.1623   39.502   10.069   28.937   11.160   55.948   8.9986 -27.01129 14.33569 
1 1 1   15   34   22 o   20.741   6.6101   1.0599   5.8448  -0.3049   8.4008   2.3404   8.1372   20.112   9.2066   21.370   9.4875 -1.257383 13.22019 
1 1 1   15   34   23 o   52.270   7.0535   36.919   7.1276   49.725   10.329   25.280   9.8479   63.770   8.0989   40.771   11.551 22.99936 14.10704 
1 1 1   15   34   24 o   31.492   7.4296   14.651   5.7582   9.9398   8.2377   19.152   8.0521   26.697   10.516   36.288   10.498 -9.590231 14.85925 
1 1 1   15   34   25 o   28.265   7.7298   10.982   6.2831   17.472   9.8125   6.4717   8.1800   32.664   11.748   23.866   10.050 8.798103 15.45964 
1 1 1   15   34   26 o   35.875   7.8001   20.645   6.1455   21.813   8.6963   19.480   8.6858   37.140   10.963   34.611   11.098 2.529591 15.60017 
1 1 1   15   35    0 o  100.553   2.7889  102.374   5.2504  101.549   6.4021  104.070   9.1757  100.217   3.2013  100.889   4.5675 0.000000 0.000000 
1 1 1   15   35    1 o   47.833   2.9665   23.466   2.8305   21.203   3.9145   25.945   4.0977   45.386   4.3125   50.281   4.0748 -4.895653 5.933032 
1 1 1   15   35    2 o   20.899   5.3801   3.6271   2.9362   6.5014   4.6969   1.7833   3.7618   24.477   8.1705   17.320   7.0017 7.157253 10.76016 
1 1 1   15   35    3 o   81.869   2.9006   68.823   4.7320   68.767   6.4250   68.890   6.9953   81.925   3.9213   81.813   4.2752 0.1118546 5.801207 
1 1 1   15   35    4 f  104.788   2.0911  110.457   4.2164  114.691   7.0473  108.097   5.2621  106.148   3.3195  103.427   2.5439 2.720612 4.182194 
1 1 1   15   35    5 o   95.318   2.6338   92.345   5.0030   85.686   6.7380  100.526   7.4689   91.539   3.6804   99.096   3.7685 -7.557556 5.267526 
1 1 1   15   35    6 o   58.285   5.2818   36.628   5.7502   35.507   6.9617   39.034   10.201   57.803   6.0220   58.766   8.6791 -0.9636269 10.56364 
1 1 1   15   35    7 o   42.571   5.5979   19.691   4.6038   26.627   7.2553   15.016   5.9566   49.241   7.3671   35.902   8.4305 13.33976 11.19582 
1 1 1   15   35    8 f   30.752   6.7316   11.297   4.5000   11.712   7.1263   11.021   5.8034   31.039   10.063   30.465   8.9444 0.5734272 13.46323 
1 1 1   15   35    9 o   28.427   6.6554   9.4390   4.3708   10.895   6.6978   8.3588   5.7683   29.990   9.7568   26.863   9.0546 3.127098 13.31089 
1 1 1   15   35   10 o   23.251   6.3272   5.0822   4.4197  -0.0853   7.4532   7.8848   5.4889   20.386   9.0620   26.117   8.8325 -5.730587 12.65438 
1 1 1   15   35   11 o   45.395   5.7874   23.386   5.0023   26.069   8.1718   21.778   6.3259   46.538   9.1044   44.253   7.1475 2.285439 11.57486 
1 1 1   15   35   12 o   19.261   6.0164   0.0999   4.4800   1.5929   6.9957  -0.9380   5.8329   20.860   9.0509   17.662   7.9290 3.198812 12.03278 
1 1 1   15   35   13 o   68.210   4.1356   49.218   5.4211   53.875   9.1570   46.706   6.7265   70.019   6.5389   66.400   5.0651 3.619377 8.271221 
1 1 1   15   35   14 o   21.391   6.8090  -0.1275   6.1268   1.5859   7.9666  -2.6080   9.5855   21.754   9.5478   21.028   9.7101 0.7254868 13.61794 
1 1 1   15   35   15 o   38.009   6.7031   16.177   4.9768   26.996   8.7225   10.954   6.0601   46.385   9.7150   29.632   9.2381 16.75237 13.40611 
1 1 1   15   35   16 o   33.573   6.8717   14.417   4.7611   15.395   7.8925   13.858   5.9697   33.793   10.544   33.354   8.8147 0.4388885 13.74331 
1 1 1   15   35   17 o   23.779   7.0488   5.0321   5.5173   6.8498   8.8845   3.8911   7.0390   25.429   10.577   22.130   9.3205 3.299360 14.09754 
1 1 1   15   35   18 o   47.312   6.7144   28.898   6.1403   27.689   9.4998   29.765   8.0472   44.764   10.734   49.859   8.0699 -5.095173 13.42883 
1 1 1   15   35   19 o   41.095   6.8502   23.902   6.2416   11.824   9.1329   34.487   8.5500   28.707   11.127   53.483   7.9932 -24.77585 13.70042 
1 1 1   15   35   20 o   30.777   11.273   0.0000   0.0000  ?   ?    14.321   9.0724  ?   ?    30.777   11.273      ?      ? 
1 1 1   15   35   21 o   54.560   6.2685   37.783   6.5560   30.696   9.1848   45.144   9.3611   47.668   9.9581   61.452   7.6166 -13.78333 12.53698 
1 1 1   15   35   22 o   28.750   11.191   12.465   9.2579   12.465   9.2579  ?   ?    28.750   11.191  ?   ?       ?      ? 
1 1 1   15   35   23 o   22.973   7.1127   4.6745   6.1664   5.2060   9.4491   4.2803   8.1382   23.586   10.375   22.359   9.7325 1.227316 14.22537 
1 1 1   15   35   24 o   22.467   6.8928   3.8776   6.1194   9.0491   8.2632  -2.4029   9.1062   25.610   10.367   19.323   9.0865 6.286659 13.78568 
1 1 1   15   35   25 o   18.301   6.2160  -4.2655   6.7216  -0.8925   9.4778  -7.6786   9.5341   19.438   9.1783   17.163   8.3852 2.275282 12.43195 
1 1 1   15   36    0 o   43.869   5.7367   20.206   5.0209   20.206   5.0209   20.206   5.0209   43.869   5.7367   43.869   5.7367 0.000000 0.000000 
1 1 1   15   36    1 o   66.341   2.6817   45.477   3.4410   44.375   5.5865   46.151   4.3679   65.445   4.2681   67.236   3.2481 -1.790833 5.363481 
1 1 1   15   36    2 o   19.885   5.6417   2.3201   3.2319   5.3694   5.7931   0.9422   3.8942   23.352   8.9087   16.418   6.9247 6.933161 11.28339 
1 1 1   15   36    3 o   47.072   4.6088   23.955   4.2990   24.866   6.5775   23.275   5.6802   47.621   6.9061   46.522   6.1049 1.099270 9.217579 
1 1 1   15   36    4 o   16.629   5.3472  -2.0819   3.9128  -0.9008   5.6158  -3.1963   5.4548   17.502   7.8205   15.756   7.2945 1.745691 10.69437 
1 1 1   15   36    5 o   37.640   6.0322   16.846   4.3681   16.536   6.9311   17.050   5.6260   36.722   9.3978   38.558   7.5651 -1.836651 12.06437 
1 1 1   15   36    6 o   17.803   5.9504  -5.4958   5.4484  -4.0600   6.8926  -7.8872   8.8953   17.365   8.1006   18.242   8.7184 -0.8768787 11.90080 
1 1 1   15   36    7 o   22.360   6.3773   4.2816   4.3050   3.8241   7.1138   4.5460   5.4076   22.739   9.4614   21.981   8.5534 0.7575817 12.75458 
1 1 1   15   36    8 o   43.902   5.7533   23.313   4.6772   18.952   7.5992   25.972   5.9344   38.838   9.7817   48.965   6.0598 -10.12759 11.50669 
1 1 1   15   36    9 o   30.420   6.6950   10.909   4.5090   15.308   7.1558   8.0123   5.8069   34.725   9.8488   26.115   9.0717 8.609877 13.39006 
1 1 1   15   36   10 o   90.489   3.3409   87.264   5.8483   80.964   9.3273   91.345   7.5073   87.130   5.3525   93.848   3.9997 -6.717834 6.681832 
1 1 1   15   36   11 o   63.707   4.1795   43.633   5.2069   45.316   8.3224   42.551   6.6747   64.222   6.4794   63.192   5.2813 1.030407 8.359069 
1 1 1   15   36   12 o   76.924   4.6136   0.0000   0.0000  ?   ?    62.237   7.0980  ?   ?    76.924   4.6136      ?      ? 
1 1 1   15   36   13 o   66.054   4.8039   48.686   6.2897   57.112   9.1102   41.012   8.6944   71.968   6.3294   60.140   7.2285 11.82778 9.607901 
1 1 1   15   36   14 o   57.155   7.7165   37.959   8.8207   37.959   8.8207  ?   ?    57.155   7.7165  ?   ?       ?      ? 
1 1 1   15   36   15 o   25.022   7.0145   7.0128   5.2371   9.1204   7.7797   5.2662   7.0820   26.844   10.300   23.200   9.5251 3.644466 14.02895 
1 1 1   15   36   16 o   45.635   6.6312   26.840   5.9863   36.876   8.7455   17.991   8.2116   55.654   7.8570   35.616   10.685 20.03801 13.26241 
1 1 1   15   36   17 o   55.630   5.4641   36.855   6.0673   35.739   8.2834   38.147   8.9119   54.941   7.5384   56.319   7.9120 -1.377888 10.92827 
1 1 1   15   36   18 f   60.225   5.4796   43.414   6.4771   53.006   9.3477   34.556   8.9832   67.654   6.9084   52.796   8.5075 14.85827 10.95917 
1 1 1   15   36   19 o   34.759   7.6985   17.809   6.0775   13.935   8.3979   22.070   8.8064   30.625   10.883   38.892   10.892 -8.266407 15.39700 
1 1 1   15   36   20 o   27.800   10.481   0.0000   0.0000  ?   ?    11.009   7.9412  ?   ?    27.800   10.481      ?      ? 
1 1 1   15   36   21 o   23.916   7.1376   6.0019   5.8349   9.4667   8.9069   3.3971   7.7227   26.296   10.720   21.536   9.4266 4.760763 14.27515 
1 1 1   15   36   22 o   24.144   10.354   6.6107   8.9571   6.6107   8.9571  ?   ?    24.144   10.354  ?   ?       ?      ? 
1 1 1   15   36   23 o   24.837   6.8267   7.5091   5.5239  -0.3889   7.9040   15.050   7.7231   18.877   8.7550   30.798   10.477 -11.92092 13.65348 
1 1 1   15   37    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   37    1 o   64.698   5.1802   44.443   6.7030   44.443   6.7030  ?   ?    64.698   5.1802  ?   ?       ?      ? 
1 1 1   15   37    2 o   26.515   9.3735   8.2963   6.2233   8.2963   6.2233  ?   ?    26.515   9.3735  ?   ?       ?      ? 
1 1 1   15   37    3 f   69.616   5.5069   51.859   7.6673   51.859   7.6673  ?   ?    69.616   5.5069  ?   ?       ?      ? 
1 1 1   15   37    4 o   58.435   6.9102   0.0000   0.0000  ?   ?    37.924   8.0760  ?   ?    58.435   6.9102      ?      ? 
1 1 1   15   37    5 o   23.127   6.6241   4.1352   4.7936   1.5029   6.2926   7.7747   7.3993   19.990   8.6273   26.265   10.054 -6.275225 13.24829 
1 1 1   15   37    6 o   46.760   7.3969   24.664   6.9175   24.664   6.9175  ?   ?    46.760   7.3969  ?   ?       ?      ? 
1 1 1   15   37    7 o   27.121   6.6005   8.7295   4.5863   12.119   6.2391   4.7446   6.7647   31.170   9.3056   23.071   9.3634 8.099318 13.20108 
1 1 1   15   37    8 o   37.782   6.4034   17.303   4.8500   12.500   6.4938   23.363   7.2936   31.446   9.5152   44.119   8.5717 -12.67337 12.80678 
1 1 1   15   37    9 o   19.562   6.1751  -0.0132   4.9276   0.3348   7.2450  -0.3127   6.7217   20.063   8.9260   19.061   8.5356 1.001810 12.35030 
1 1 1   15   37   10 o   55.506   5.0588   34.953   5.5445   28.756   7.7135   41.578   7.9753   49.852   7.7365   61.159   6.5201 -11.30757 10.11756 
1 1 1   15   37   11 o   64.268   4.6433   46.418   5.9171   51.935   8.2911   40.693   8.4470   68.711   6.0334   59.825   7.0598 8.885857 9.286657 
1 1 1   15   37   12 o   32.602   10.383   0.0000   0.0000  ?   ?    14.586   7.6115  ?   ?    32.602   10.383      ?      ? 
1 1 1   15   37   13 o   81.222   4.0931   72.484   6.6311   69.868   8.9970   75.596   9.8114   79.818   5.6359   82.627   5.9372 -2.808167 8.186199 
1 1 1   15   37   14 o   72.542   4.3137   57.044   6.1592   72.410   9.7083   46.693   7.9681   80.560   6.0256   64.524   6.1745 16.03529 8.627354 
1 1 1   15   37   15 o   47.243   6.9180   29.584   6.4626   38.961   9.4586   21.373   8.8507   56.238   8.4093   38.247   10.987 17.99166 13.83609 
1 1 1   15   37   16 o   60.121   4.9580   42.103   5.9505   40.197   8.4989   43.936   8.3342   58.470   7.2677   61.772   6.7459 -3.301819 9.915977 
1 1 1   15   37   17 f   22.349   6.5625   3.1139   5.3976   10.232   7.4602  -4.7059   7.8192   27.263   10.183   17.435   8.2806 9.827745 13.12498 
1 1 1   15   37   18 o   24.581   7.2256   7.0417   5.9205   4.6089   8.3852   9.4604   8.3606   22.787   9.8983   26.374   10.529 -3.586832 14.45124 
1 1 1   15   37   19 o   21.680   6.6591  -0.0071   5.7303   11.165   8.9161  -7.8693   7.4797   27.645   10.924   15.716   7.6179 11.92936 13.31823 
1 1 1   15   37   20 o   18.644   6.1610  -2.0465   5.6108  -2.1916   8.8240  -1.9481   7.2697   19.314   9.0530   17.974   8.3593 1.339809 12.32208 
1 1 1   15   37   21 o   19.943   6.4846   0.6463   5.9538  -0.0303   8.1241   1.4313   8.7507   19.353   8.9377   20.533   9.3979 -1.179464 12.96928 
1 1 1   15   38    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   38    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   38    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   38    3 o   56.010   6.5075   34.788   7.2897   34.788   7.2897  ?   ?    56.010   6.5075  ?   ?       ?      ? 
1 1 1   15   38    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   38    5 f   31.075   9.6555   12.517   6.6276   12.517   6.6276  ?   ?    31.075   9.6555  ?   ?       ?      ? 
1 1 1   15   38    6 o   29.404   6.9005   11.252   4.7432   10.668   6.9662   11.756   6.4763   28.685   9.9388   30.124   9.5755 -1.439625 13.80105 
1 1 1   15   38    7 o   32.255   6.5815   13.515   4.7221   18.025   6.6185   8.8388   6.7394   37.907   8.8769   26.604   9.7192 11.30325 13.16291 
1 1 1   15   38    8 o   25.160   6.6553   7.4725   4.6672   10.109   6.4017   4.4808   6.8188   27.947   9.5387   22.374   9.2835 5.572336 13.31053 
1 1 1   15   38    9 o   52.099   5.0562   30.972   5.2267   26.279   7.0419   36.729   7.7993   47.489   7.4142   56.708   6.8768 -9.218330 10.11236 
1 1 1   15   38   10 o   24.196   6.7761   6.2030   5.1660   1.6308   7.5013   10.328   7.1248   20.621   9.1379   27.770   10.008 -7.149624 13.55223 
1 1 1   15   38   11 o   44.344   6.1090   24.750   5.2079   24.440   7.6221   25.021   7.1324   43.649   9.0364   45.039   8.2233 -1.390141 12.21801 
1 1 1   15   38   12 o   34.600   6.4406   14.025   4.8751   6.4802   6.1385   26.910   8.0224   23.489   9.1187   45.711   9.0980 -22.22192 12.88112 
1 1 1   15   38   13 o   34.808   7.2098   17.055   5.4649   21.016   7.8356   13.303   7.6258   39.145   9.9770   30.471   10.411 8.674187 14.41962 
1 1 1   15   38   14 o   18.712   6.0456  -0.6296   5.0332  -1.0581   7.6043  -0.2956   6.7145   18.954   8.7110   18.471   8.3854 0.4832554 12.09117 
1 1 1   15   38   15 o   31.569   7.3415   14.433   5.6345   9.7151   8.0406   18.986   7.8982   26.654   10.418   36.483   10.347 -9.828239 14.68307 
1 1 1   15   38   16 o   39.948   6.8245   21.991   5.9548   32.520   8.6128   12.349   8.2423   50.989   8.4456   28.907   10.722 22.08232 13.64898 
1 1 1   15   38   17 o   32.592   7.2684   15.690   5.5117   11.691   8.1505   19.060   7.4817   28.266   10.627   36.918   9.9193 -8.651461 14.53690 
1 1 1   15   38   18 o   38.050   7.1818   21.855   6.0547   13.505   9.0704   28.566   8.1317   29.415   11.169   46.685   9.0314 -17.27021 14.36362 
1 1 1   15   38   19 o   24.382   10.223   0.0000   0.0000  ?   ?    8.0547   8.4052  ?   ?    24.382   10.223      ?      ? 
1 1 1   15   39    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   39    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   39    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   39    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   39    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   39    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   39    6 o   23.628   9.5604   6.2018   7.0223   6.2018   7.0223  ?   ?    23.628   9.5604  ?   ?       ?      ? 
1 1 1   15   39    7 o   21.702   9.2527   3.8496   7.0815   3.8496   7.0815  ?   ?    21.702   9.2527  ?   ?       ?      ? 
1 1 1   15   39    8 o   26.712   10.111   9.5451   7.4143   9.5451   7.4143  ?   ?    26.712   10.111  ?   ?       ?      ? 
1 1 1   15   39    9 o   34.314   6.7963   16.214   5.1906   10.027   7.3658   22.318   7.3158   27.159   10.124   41.469   9.0702 -14.31006 13.59254 
1 1 1   15   39   10 o   22.288   6.2925   2.0102   5.1384  -8.3588   7.3672   11.833   7.1705   15.512   7.5321   29.064   10.082 -13.55229 12.58505 
1 1 1   15   39   11 o   29.416   6.3092   8.7033   5.3080  -3.3756   7.1939   23.138   7.8641   17.329   8.1320   41.503   9.6487 -24.17354 12.61848 
1 1 1   15   39   12 o   21.632   6.6197   3.3598   5.2174   5.8032   8.0564   1.5948   6.8472   23.503   9.9387   19.760   8.7467 3.743544 13.23941 
1 1 1   15   39   13 o   18.390   8.5725  -2.1295   7.7005  -2.1295   7.7005  ?   ?    18.390   8.5725  ?   ?       ?      ? 
1 1 1   15   39   14 o   25.802   7.1427   8.3211   5.4950   12.994   8.1825   4.4823   7.4161   29.507   10.716   22.096   9.4464 7.411123 14.28537 
1 1 1   15   39   15 o   24.491   6.8802   7.4102   5.2330   3.8391   7.8900   10.215   6.9923   21.901   9.5579   27.081   9.8992 -5.179935 13.76038 
1 1 1   15   39   16 o   23.676   6.9073   6.3625   5.5783   1.6279   8.2197   10.405   7.5952   20.544   9.3074   26.809   10.208 -6.265156 13.81452 
1 1 1   15   39   17 o   17.430   5.8870  -4.4874   5.7638  -0.3727   8.3832  -8.1763   7.9376   19.157   8.9356   15.702   7.6671 3.454963 11.77406 
1 1 1   15   40    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40    8 o   34.566   6.7311   14.096   4.4872   14.096   4.4872  ?   ?    34.566   6.7311  ?   ?       ?      ? 
1 1 1   15   40    9 o   18.253   8.3838  -1.0923   7.0326  -1.0923   7.0326  ?   ?    18.253   8.3838  ?   ?       ?      ? 
1 1 1   15   40   10 o   20.937   9.2064   2.7796   7.4355   2.7796   7.4355  ?   ?    20.937   9.2064  ?   ?       ?      ? 
1 1 1   15   40   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   40   12 o   29.766   7.4971   13.297   5.7277   10.841   8.4807   15.356   7.7668   27.351   10.697   32.181   10.507 -4.830147 14.99413 
1 1 1   15   40   13 o   23.753   10.005   6.7088   8.1110   6.7088   8.1110  ?   ?    23.753   10.005  ?   ?       ?      ? 
1 1 1   15   40   14 f   21.103   6.4917   1.2840   5.5569   10.670   8.2203  -6.6146   7.5409   26.319   10.461   15.888   7.6896 10.43115 12.98337 
1 1 1   15   40   15 o   30.818   7.5011   16.376   5.7593   13.120   8.3061   19.392   7.9926   27.447   10.617   34.189   10.599 -6.741865 15.00228 
1 1 1   15   41    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   41   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   42    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   42    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   42    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   42    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   42    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   42    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   42    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0    0 o   21.385   10.379   6.7876   5.1529   6.7876   5.1529   6.7876   5.1529   21.385   10.379   21.385   10.379 0.000000 0.000000 
1 1 1   16    0    1 o   59.021   3.6843   35.290   4.2492   41.894   6.4003   30.084   5.6822   64.053   5.0580   53.990   5.3584 0.000000 0.000000 
1 1 1   16    0    2 o  212.742   2.3015  453.334   9.7850  455.971   14.009  450.822   13.674  213.343   3.2848  212.141   3.2245 0.000000 0.000000 
1 1 1   16    0    3 f   57.701   3.7530   34.456   4.2286   30.917   6.1079   37.714   5.8601   54.643   5.6996   60.759   4.8840 0.000000 0.000000 
1 1 1   16    0    4 o  199.120   2.2581  397.217   8.9872  399.647   12.677  394.761   12.743  199.735   3.1753  198.505   3.2115 0.000000 0.000000 
1 1 1   16    0    5 o   48.361   4.3665   24.476   4.0818   22.747   6.0411   25.927   5.5368   46.825   6.6382   49.896   5.6744 0.000000 0.000000 
1 1 1   16    0    6 o  110.731   2.4728  123.189   5.4591  129.654   7.7371  116.780   7.7037  113.646   3.4108  107.817   3.5812 0.000000 0.000000 
1 1 1   16    0    7 f   78.098   3.9196   63.627   5.1290   59.207   10.323   65.075   5.9100   75.836   6.9144   80.360   3.6939 0.000000 0.000000 
1 1 1   16    0    8 o   57.482   4.6563   33.762   5.2846   33.762   5.2846   33.762   5.2846   57.482   4.6563   57.482   4.6563 0.000000 0.000000 
1 1 1   16    0    9 o   44.250   6.1802   20.253   5.3403   20.253   5.3403   20.253   5.3403   44.250   6.1802   44.250   6.1802 0.000000 0.000000 
1 1 1   16    0   10 o   42.386   7.5795   25.118   4.8632   15.064   9.4345   28.756   5.6753   32.078   14.129   52.694   5.4917 0.000000 0.000000 
1 1 1   16    0   11 o   11.992   5.6817  -1.4832   3.6076  -0.4445   5.3661  -2.3399   4.8733   12.976   8.5260   11.009   7.5124 0.000000 0.000000 
1 1 1   16    0   12 o  203.725   2.7552  411.516   10.575  402.315   12.886  430.501   18.509  200.370   3.2173  207.080   4.4737 0.000000 0.000000 
1 1 1   16    0   13 o  124.147   2.8569  155.648   6.7842  157.489   8.4955  152.409   11.271  125.264   3.3966  123.031   4.5946 0.000000 0.000000 
1 1 1   16    0   14 o  126.972   2.5208  161.444   6.3811  153.884   8.7426  170.064   9.3349  123.796   3.5374  130.149   3.5923 0.000000 0.000000 
1 1 1   16    0   15 o  139.053   2.4564  193.758   6.8151  206.085   9.8349  182.370   9.4526  143.314   3.4356  134.791   3.5117 0.000000 0.000000 
1 1 1   16    0   16 o   24.058   8.1162   8.6023   4.8801   4.3906   7.4623   11.750   6.4507   19.194   11.397   28.922   11.559 0.000000 0.000000 
1 1 1   16    0   17 o  149.539   2.3913  224.313   7.1369  222.988   9.8668  225.766   10.336  149.085   3.3127  149.992   3.4495 0.000000 0.000000 
1 1 1   16    0   18 o   16.460   7.1559   2.4464   4.4826   3.3470   6.2156   1.4704   6.4707   17.203   10.317   15.716   9.9193 0.000000 0.000000 
1 1 1   16    0   19 o  181.155   2.4194  328.421   8.7479  313.787   12.016  344.926   12.761  176.870   3.3996  185.440   3.4433 0.000000 0.000000 
1 1 1   16    0   20 o  199.113   2.4407  397.400   9.6974  394.673   13.321  400.474   14.145  198.400   3.3592  199.825   3.5418 0.000000 0.000000 
1 1 1   16    0   21 o   21.707   8.0384   7.0766   4.5448   6.5832   6.3636   7.5903   6.4930   21.017   11.230   22.398   11.505 0.000000 0.000000 
1 1 1   16    0   22 o   44.028   7.3912   20.387   5.5233   34.165   9.6607   13.697   6.7321   56.246   9.2265   31.811   11.550 0.000000 0.000000 
1 1 1   16    0   23 o   54.079   7.1537   35.740   5.9354   25.503   10.214   40.959   7.2930   45.205   13.040   62.954   5.8883 0.000000 0.000000 
1 1 1   16    0   24 o   15.719   7.0938   1.1769   4.7833   1.2326   6.4950   1.1108   7.0707   15.484   9.8506   15.953   10.211 0.000000 0.000000 
1 1 1   16    0   25 o   43.405   7.5112   22.581   5.5185   23.736   7.1070   20.826   8.7577   46.403   8.4473   40.407   12.422 0.000000 0.000000 
1 1 1   16    0   26 o   86.539   5.1783   79.390   8.5811   88.673   11.393   67.220   13.045   93.080   6.1755   79.997   8.3140 0.000000 0.000000 
1 1 1   16    0   27 o   56.338   6.8066   38.011   5.9554   28.109   10.250   43.056   7.3170   48.143   12.336   64.532   5.7560 0.000000 0.000000 
1 1 1   16    0   28 o   48.600   5.4281   25.399   4.9612   24.646   6.9287   26.190   7.1070   47.689   7.7978   49.512   7.5533 0.000000 0.000000 
1 1 1   16    0   29 o   15.016   6.8197   0.8985   4.5461   0.0550   6.4373   1.7378   6.4211   14.376   9.4021   15.655   9.8809 0.000000 0.000000 
1 1 1   16    0   30 o   15.151   7.0509  -0.5267   5.3673   2.6279   6.3505  -8.4142   10.042   16.304   10.091   13.997   9.8506 0.000000 0.000000 
1 1 1   16    0   31 o   27.483   9.0429   11.895   5.3508   12.475   6.1132   9.9936   11.064   29.862   11.067   25.103   14.304 0.000000 0.000000 
1 1 1   16    0   32 o   23.198   8.4253   8.8046   5.0350   7.0528   7.8091   10.051   6.5870   21.227   12.046   25.168   11.783 0.000000 0.000000 
1 1 1   16    0   33 o   15.263   7.0473   0.5696   5.0812  -1.2844   8.1899   1.7298   6.4788   15.062   10.093   15.464   9.8381 0.000000 0.000000 
1 1 1   16    0   34 o   15.787   7.1595   1.4848   5.0421  -2.3318   8.6254   3.4659   6.2145   14.862   10.087   16.712   10.163 0.000000 0.000000 
1 1 1   16    0   35 o   48.465   6.8533   27.578   5.8816   27.723   8.6663   27.454   8.0083   48.124   10.250   48.806   9.0998 0.000000 0.000000 
1 1 1   16    0   36 o   20.202   8.2689   6.0543   5.6478   2.0713   8.0407   9.9332   7.9349   16.608   10.725   23.797   12.588 0.000000 0.000000 
1 1 1   16    0   37 o   32.551   8.3496   16.705   5.9260   8.6448   8.7658   23.489   8.0420   22.174   12.697   42.928   10.847 0.000000 0.000000 
1 1 1   16    0   38 o   25.818   8.7611   11.396   5.8958   5.4310   8.4788   16.981   8.2039   19.006   11.711   32.629   13.034 0.000000 0.000000 
1 1 1   16    0   39 o   15.050   7.0771  -0.5219   5.6434  -4.9997   7.8489   4.2704   8.1198   12.432   8.7374   17.669   11.136 0.000000 0.000000 
1 1 1   16    0   40 o   21.035   12.194   8.3770   8.2165   8.3770   8.2165   8.3770   8.2165   21.035   12.194   21.035   12.194 0.000000 0.000000 
1 1 1   16    0   41 o   15.474   7.3289   0.7335   6.0619  -0.0142   8.6713   1.4483   8.4776   15.149   10.222   15.798   10.505 0.000000 0.000000 
1 1 1   16    0   42 o   23.569   8.9606   10.427   6.2715   16.591   9.1283   4.9159   8.6311   29.256   13.856   17.882   11.366 0.000000 0.000000 
1 1 1   16    1    0 o   45.840   4.5735   21.678   4.1171   21.678   4.1171   21.678   4.1171   45.840   4.5735   45.840   4.5735 0.000000 0.000000 
1 1 1   16    1    1 o  106.596   1.7788  113.770   3.7917  116.422   5.3814  111.155   5.3434  107.831   2.4953  105.362   2.5357 2.469414 3.557583 
1 1 1   16    1    2 o  117.309   1.7205  137.641   4.0303  148.682   5.7938  127.288   5.6101  121.866   2.3771  112.752   2.4878 9.114059 3.440933 
1 1 1   16    1    3 o  140.410   1.6441  197.225   4.6140  193.654   6.3917  201.112   6.6674  139.086   2.2978  141.735   2.3521 -2.649429 3.288147 
1 1 1   16    1    4 o   56.567   2.7909   32.119   3.1552   33.309   4.4450   30.911   4.4795   57.628   3.8567   55.507   4.0351 2.121124 5.581762 
1 1 1   16    1    5 f   44.268   3.5685   19.784   3.1245   16.231   4.3712   23.495   4.4679   40.169   5.4411   48.368   4.6187 -8.199261 7.137047 
1 1 1   16    1    6 o  102.242   1.9369  105.069   3.8716  102.880   6.1292  106.523   4.9941  101.336   3.0242  103.149   2.4208 -1.813034 3.873787 
1 1 1   16    1    7 o  180.080   1.6632  324.456   5.9883  314.924   8.3525  334.536   8.5899  177.360   2.3547  182.799   2.3496 -5.439529 3.326383 
1 1 1   16    1    8 o   85.699   2.3445   73.523   3.9921   72.818   5.3368   74.417   6.0154   85.245   3.1303   86.154   3.4911 -0.9090347 4.688921 
1 1 1   16    1    9 o  228.334   1.8721  522.320   8.4352  521.297   13.031  523.057   11.067  228.113   2.8562  228.556   2.4210 -0.4429779 3.744231 
1 1 1   16    1   10 o   52.714   3.1095   27.866   3.2748   28.907   4.7670   26.936   4.5064   53.642   4.4433   51.785   4.3511 1.857040 6.218904 
1 1 1   16    1   11 o  141.112   1.7948  201.322   4.8569  192.657   8.0220  206.336   6.1025  138.659   2.8927  143.565   2.1254 -4.905685 3.589561 
1 1 1   16    1   12 o   98.252   1.9690   96.809   3.8069   96.236   5.9308   97.211   4.9646   97.987   3.0263   98.517   2.5197 -0.5298996 3.937952 
1 1 1   16    1   13 o   83.434   2.2794   69.688   3.7610   69.064   4.9514   70.540   5.7825   83.009   2.9824   83.859   3.4478 -0.8502731 4.558724 
1 1 1   16    1   14 o  102.568   1.9006  105.343   3.8977  102.169   5.4405  108.690   5.5868  100.981   2.6938  104.155   2.6820 -3.173927 3.801273 
1 1 1   16    1   15 o   94.315   2.0765   89.169   3.9161   91.519   5.5564   86.850   5.5203   95.551   2.9075   93.078   2.9654 2.473724 4.153004 
1 1 1   16    1   16 o   98.061   2.0740   96.277   4.0584  105.670   5.8524   87.575   5.6328  102.669   2.8501   93.453   3.0137 9.216583 4.147983 
1 1 1   16    1   17 o   88.300   2.1806   78.209   3.8509   78.353   5.4503   78.066   5.4418   88.381   3.0834   88.218   3.0843 0.1625366 4.361215 
1 1 1   16    1   18 o  105.025   2.1104  110.833   4.4165  108.264   6.4900  113.049   6.0274  103.875   3.1239  106.176   2.8384 -2.301758 4.220845 
1 1 1   16    1   19 o  106.948   2.1239  114.691   4.5192  115.082   6.7497  114.373   6.0842  107.097   3.1512  106.799   2.8484 0.2974243 4.247762 
1 1 1   16    1   20 f  128.603   1.8107  165.665   4.6562  169.993   6.6601  161.527   6.5120  130.245   2.5568  126.960   2.5646 3.285347 3.621334 
1 1 1   16    1   21 o  187.147   1.7123  351.018   6.4089  356.195   9.1106  345.947   9.0171  188.514   2.4164  185.781   2.4268 2.733353 3.424697 
1 1 1   16    1   22 o  122.711   2.0640  149.822   5.0192  142.031   6.5960  160.539   7.7359  118.977   2.7719  126.446   3.0590 -7.468590 4.128081 
1 1 1   16    1   23 o  128.736   2.0450  166.494   5.2261  165.118   7.8685  167.580   6.9907  128.230   3.0681  129.242   2.7045 -1.012329 4.089960 
1 1 1   16    1   24 f   52.876   3.6504   28.306   3.8080   28.229   4.9899   28.414   5.8925   52.845   4.7213   52.907   5.5688 -0.6200409E-01 7.300812 
1 1 1   16    1   25 o   86.775   3.7391   81.501   5.4774   86.786   6.3717   66.537   10.721   92.881   3.4300   80.668   6.6452 12.21356 7.478192 
1 1 1   16    1   26 o   70.200   2.7212   49.709   3.8186   48.410   5.4377   50.974   5.3637   69.283   3.9242   71.117   3.7710 -1.833931 5.442436 
1 1 1   16    1   27 o  113.071   1.9495  128.459   4.4084  129.863   6.2694  127.087   6.2000  113.682   2.7574  112.460   2.7565 1.221703 3.898950 
1 1 1   16    1   28 o   69.973   2.7725   49.543   3.8175   49.606   5.9552   49.499   4.9739   69.936   4.2576   70.009   3.5523 -0.7382202E-01 5.544955 
1 1 1   16    1   29 o   36.353   5.1682   13.900   3.5484   16.117   5.7736   12.554   4.4981   38.518   7.7671   34.188   6.8200 4.330418 10.33636 
1 1 1   16    1   30 o   54.856   3.0654   30.753   3.3486   29.381   4.8990   31.957   4.5876   53.649   4.5658   56.064   4.0915 -2.415138 6.130803 
1 1 1   16    1   31 o   20.959   5.4796   3.8484   3.0677   4.7023   4.3406   2.9961   4.3363   22.078   7.8260   19.840   7.6719 2.238523 10.95918 
1 1 1   16    1   32 o   21.608   6.1598   2.6988   4.0290   1.1161   5.1132   5.2906   6.5435   18.780   7.9284   24.436   9.4294 -5.656073 12.31966 
1 1 1   16    1   33 f   31.721   5.5915   11.396   3.6806   7.0958   5.1772   15.791   5.2337   25.596   8.5780   37.846   7.1746 -12.24990 11.18293 
1 1 1   16    1   34 o   22.407   5.8090   4.6221   3.5191   6.9433   4.9960   2.3363   4.9577   25.194   8.4266   19.620   7.9980 5.573877 11.61791 
1 1 1   16    1   35 o   16.879   5.3942  -1.9116   3.9221  -0.8127   5.5065  -3.0432   5.5877   17.563   7.8001   16.195   7.4530 1.368071 10.78836 
1 1 1   16    1   36 o   28.535   6.4818   9.8120   4.1912   10.311   5.9815   9.3308   5.8743   29.153   9.1958   27.917   9.1374 1.236151 12.96361 
1 1 1   16    1   37 o   31.267   6.3050   11.795   4.2308   15.528   6.2393   8.6177   5.7564   35.701   8.7862   26.834   9.0452 8.866161 12.61004 
1 1 1   16    1   38 f   53.066   4.2239   30.818   4.4819   29.952   6.2782   31.718   6.4004   52.283   6.0041   53.850   5.9428 -1.566849 8.447876 
1 1 1   16    1   39 o   63.330   4.4897   44.056   5.3346   41.988   6.4670   48.462   9.4371   62.230   5.1961   64.431   7.3234 -2.201736 8.979492 
1 1 1   16    1   40 o   32.917   6.0223   14.072   4.2065   9.0265   5.9315   19.177   5.9663   26.259   9.1640   39.575   7.8162 -13.31615 12.04462 
1 1 1   16    1   41 o   28.969   7.0378   12.227   5.0261   9.2110   9.1173   13.544   6.0242   26.162   10.785   31.776   9.0442 -5.614634 14.07561 
1 1 1   16    1   42 o   22.482   6.7319   5.4359   5.2466   2.7991   8.9210   6.8302   6.4871   21.588   9.7428   23.376   9.2926 -1.788177 13.46383 
1 1 1   16    2    0 o  112.556   2.5127  126.959   5.6502  126.959   5.6502  126.959   5.6502  112.556   2.5127  112.556   2.5127 0.000000 0.000000 
1 1 1   16    2    1 o   77.086   2.1024   59.520   3.2411   58.720   4.5541   60.342   4.6137   76.561   2.9742   77.611   2.9723 -1.050407 4.204832 
1 1 1   16    2    2 o  140.681   1.6054  197.983   4.5153  205.550   6.4750  190.819   6.2999  143.297   2.2593  138.065   2.2815 5.231628 3.210846 
1 1 1   16    2    3 o   70.413   2.2870   49.672   3.2200   50.202   4.6119   49.168   4.4977   70.778   3.2580   70.047   3.2105 0.7308960 4.574059 
1 1 1   16    2    4 o   43.652   3.2975   19.196   2.8641   19.791   3.8957   18.495   4.2254   44.402   4.3868   42.902   4.9245 1.499840 6.595096 
1 1 1   16    2    5 o  175.809   1.5290  308.445   5.3487  318.286   8.0309  300.600   7.1706  178.315   2.2519  173.303   2.0688 5.011276 3.057919 
1 1 1   16    2    6 f  118.519   1.8733  140.578   4.4133  141.476   6.6269  139.863   5.9161  118.850   2.7879  118.188   2.5028 0.6614914 3.746557 
1 1 1   16    2    7 o   27.530   5.6239   7.8203   3.2480   7.9728   4.9377   7.7040   4.3122   27.852   8.2711   27.207   7.6226 0.6444988 11.24786 
1 1 1   16    2    8 f  103.193   1.9600  106.635   4.0409  107.267   5.8582  106.061   5.5812  103.481   2.8306  102.905   2.7118 0.5757523 3.919971 
1 1 1   16    2    9 o   98.058   2.2099   96.949   4.2635   92.931   6.5792   99.858   5.5980   96.275   3.4169   99.841   2.8035 -3.566429 4.419775 
1 1 1   16    2   10 o  174.681   1.7239  305.630   5.8201  305.291   9.5455  305.830   7.3429  174.572   2.7340  174.789   2.1005 -0.2170563 3.447708 
1 1 1   16    2   11 o   67.600   2.9172   45.555   3.7075   46.865   6.5010   44.923   4.5135   68.268   4.7614   66.932   3.3717 1.336334 5.834337 
1 1 1   16    2   12 o  158.683   1.7519  252.071   5.3760  252.674   8.8135  251.714   6.7843  158.802   2.7750  158.563   2.1393 0.2391357 3.503898 
1 1 1   16    2   13 o  103.294   2.0327  106.767   4.1898  104.704   5.7121  109.169   6.1641  102.222   2.7940  104.366   2.9531 -2.144173 4.065376 
1 1 1   16    2   14 o  163.979   1.6771  269.376   5.4984  275.377   7.7452  263.280   7.8070  165.824   2.3354  162.133   2.4076 3.690536 3.354174 
1 1 1   16    2   15 o  177.200   1.6650  314.342   5.8967  310.503   8.1714  318.513   8.5179  176.076   2.3204  178.324   2.3883 -2.248276 3.329919 
1 1 1   16    2   16 o  222.170   1.7122  494.543   7.6069  499.891   10.712  489.102   10.805  223.386   2.3976  220.954   2.4450 2.431580 3.424361 
1 1 1   16    2   17 o  141.504   1.8393  201.610   5.1768  189.477   7.5841  212.195   7.0837  137.480   2.7583  145.528   2.4338 -8.048340 3.678509 
1 1 1   16    2   18 o  151.073   1.7238  228.613   5.2069  236.300   7.4387  221.227   7.2910  153.564   2.4220  148.582   2.4535 4.982498 3.447603 
1 1 1   16    2   19 o  159.248   1.7304  254.145   5.5102  256.630   7.7435  251.596   7.8427  160.040   2.4192  158.455   2.4747 1.584732 3.460785 
1 1 1   16    2   20 o   80.612   2.9112   64.362   4.4719   68.517   7.6869   62.237   5.4980   82.487   4.6594   78.736   3.4914 3.751305 5.822395 
1 1 1   16    2   21 o   87.713   2.2786   77.231   3.9964   78.546   5.7255   75.980   5.5809   88.440   3.2369   86.987   3.2079 1.453300 4.557257 
1 1 1   16    2   22 o   87.455   2.3934   76.990   4.1709   85.138   5.9302   69.013   5.8675   92.062   3.2207   82.848   3.5411 9.214386 4.786714 
1 1 1   16    2   23 o   29.401   5.9791   8.8015   3.8646   12.799   5.6466   5.2793   5.3004   34.577   8.2654   24.225   8.6419 10.35185 11.95822 
1 1 1   16    2   24 o   55.373   3.4650   30.810   3.8205   27.156   5.1874   35.141   5.6479   51.795   5.0076   58.951   4.7904 -7.155109 6.929907 
1 1 1   16    2   25 o   83.442   2.4479   69.230   4.0539   76.669   6.2200   63.736   5.3452   87.278   3.5633   79.606   3.3573 7.672478 4.895777 
1 1 1   16    2   26 o  101.109   2.2575  101.750   4.5025   96.784   5.8409  109.022   7.0682   98.137   2.9759  104.080   3.3955 -5.942924 4.515044 
1 1 1   16    2   27 o   70.019   3.0086   51.449   4.0424   41.132   6.2623   58.818   5.2929   63.639   4.9202   76.398   3.4640 -12.75848 6.017272 
1 1 1   16    2   28 o  137.174   1.9614  190.539   5.3045  181.484   8.1105  197.307   7.0122  134.230   3.0211  140.118   2.5022 -5.887939 3.922806 
1 1 1   16    2   29 o   62.685   3.6910   39.968   4.1787   40.921   7.8422   39.590   4.9381   62.885   6.2354   62.485   3.9514 0.3994293 7.381954 
1 1 1   16    2   30 o  135.010   1.9488  182.253   5.1937  192.241   8.1087  175.305   6.7632  138.053   2.9368  131.967   2.5624 6.085434 3.897553 
1 1 1   16    2   31 o   42.099   4.0209   18.540   3.3446   15.666   4.8005   21.252   4.6626   38.760   6.1925   45.438   5.1307 -6.677822 8.041825 
1 1 1   16    2   32 o   39.673   4.4205   16.858   3.3607   17.165   4.3916   16.425   5.2205   40.612   5.4069   38.734   6.9950 1.877934 8.841083 
1 1 1   16    2   33 o   40.812   5.3833   18.600   4.0648   19.232   5.0417   17.428   6.8708   42.779   5.8928   38.846   9.0108 3.933079 10.76659 
1 1 1   16    2   34 o   30.835   5.8158   10.825   3.7371   14.061   5.3797   7.8066   5.1952   35.233   7.8394   26.437   8.5929 8.795185 11.63165 
1 1 1   16    2   35 o   17.058   5.4101  -2.0752   3.9600   1.0403   5.5752  -5.2475   5.6257   19.108   8.1804   15.008   7.0821 4.100015 10.82013 
1 1 1   16    2   36 o   16.566   5.3289  -2.0815   3.9023  -3.6395   5.4868  -0.4866   5.5513   15.490   7.2264   17.642   7.8339 -2.152259 10.65790 
1 1 1   16    2   37 o   18.146   5.6448   0.1927   3.9678   0.4791   5.4868  -0.1214   5.7448   18.201   7.9565   18.091   8.0094 0.1098423 11.28964 
1 1 1   16    2   38 o   19.834   6.1216   1.3831   4.5711   2.8715   5.6560  -1.4201   7.7618   20.202   8.4232   19.465   8.8850 0.7369385 12.24310 
1 1 1   16    2   39 o   19.200   5.7902   2.1122   3.9405   0.7977   5.5518   3.4466   5.5939   18.060   7.9482   20.340   8.4221 -2.280731 11.58042 
1 1 1   16    2   40 o   17.273   5.4479  -1.4365   4.0954   3.5961   5.7350  -6.6735   5.8504   20.442   8.4999   14.103   6.8169 6.338897 10.89576 
1 1 1   16    2   41 o   29.279   6.3807   11.514   4.1805   13.812   5.9271   9.2399   5.8971   32.240   8.9039   26.319   9.1420 5.920345 12.76146 
1 1 1   16    2   42 f   19.194   6.2476  -0.1772   5.1175   2.3719   9.1612  -1.3334   6.1698   21.458   9.7558   16.930   7.8072 4.528225 12.49511 
1 1 1   16    3    0 o  173.936   3.0800  303.110   10.707  303.110   10.707  303.110   10.707  173.936   3.0800  173.936   3.0800 0.000000 0.000000 
1 1 1   16    3    1 o   85.114   2.0287   72.552   3.4531   71.491   4.8485   73.643   4.9190   84.483   2.8695   85.745   2.8684 -1.262154 4.057312 
1 1 1   16    3    2 o  108.793   1.9311  117.463   4.1560  111.710   5.4343  125.568   6.4506  105.623   2.5725  111.964   2.8806 -6.341026 3.862109 
1 1 1   16    3    3 o   61.218   2.4997   37.664   3.0519   40.520   4.2882   34.732   4.3443   63.583   3.3722   58.854   3.6908 4.729328 4.999312 
1 1 1   16    3    4 o  193.305   1.6180  373.680   6.2511  364.194   8.6482  384.059   9.0461  190.740   2.2670  195.869   2.3092 -5.129089 3.236026 
1 1 1   16    3    5 o   89.712   2.2044   80.938   3.9221   78.162   5.8852   83.155   5.2606   88.310   3.3321   91.113   2.8869 -2.802200 4.408748 
1 1 1   16    3    6 o  190.730   1.7750  364.224   6.7138  364.445   10.179  364.054   8.9324  190.766   2.6678  190.695   2.3421 0.7063293E-01 3.550025 
1 1 1   16    3    7 o  100.914   1.9877  103.100   3.8773   97.577   6.2656  106.527   4.9359   98.677   3.1748  103.150   2.3926 -4.473038 3.975403 
1 1 1   16    3    8 o  162.447   1.7171  265.858   5.4037  257.537   8.7413  271.004   6.8747  160.350   2.7257  164.544   2.0890 -4.193863 3.434154 
1 1 1   16    3    9 o   20.929   5.3610   3.3771   2.9910   5.4582   4.2587   1.3512   4.2018   23.687   7.7800   18.171   7.3780 5.515194 10.72205 
1 1 1   16    3   10 o   32.901   5.9086   11.999   3.5167   8.2240   7.7311   12.984   3.9489   29.899   10.460   35.904   5.4994 -6.004820 11.81716 
1 1 1   16    3   11 o   87.313   2.4475   77.850   4.0733   71.674   6.7426   81.399   5.1115   84.494   3.9900   90.132   2.8356 -5.637871 4.894945 
1 1 1   16    3   12 o   92.337   2.1941   85.535   3.9232   85.213   6.3993   85.730   4.9659   92.169   3.4715   92.505   2.6841 -0.3361359 4.388134 
1 1 1   16    3   13 o   59.436   3.0198   35.119   3.4594   36.884   5.7781   34.134   4.3191   60.552   4.7712   58.320   3.7029 2.232716 6.039521 
1 1 1   16    3   14 o   78.307   2.4805   62.198   3.8400   67.901   5.2173   55.456   5.6722   82.291   3.1701   74.323   3.8159 7.967743 4.960917 
1 1 1   16    3   15 o   25.175   5.4281   5.7141   3.2356   10.336   4.8219   1.9285   4.3639   31.267   7.7418   19.083   7.6105 12.18411 10.85610 
1 1 1   16    3   16 o  120.982   1.9523  146.932   4.7148  142.482   6.8200  151.005   6.5252  119.215   2.8604  122.750   2.6579 -3.534943 3.904680 
1 1 1   16    3   17 o  185.584   1.6856  345.024   6.2560  348.880   8.9047  341.266   8.7910  186.608   2.3859  184.561   2.3816 2.047028 3.371154 
1 1 1   16    3   18 o  143.627   1.7603  206.724   5.0564  208.377   7.1794  205.098   7.1227  144.197   2.4894  143.058   2.4895 1.139099 3.520601 
1 1 1   16    3   19 o  115.975   1.9126  134.808   4.4349  135.554   6.3619  134.102   6.1857  116.284   2.7355  115.666   2.6739 0.6182938 3.825290 
1 1 1   16    3   20 o  144.781   1.9362  211.769   5.5441  223.224   7.4353  197.424   8.3203  149.255   2.4908  140.306   2.9650 8.949310 3.872407 
1 1 1   16    3   21 o  228.288   1.8911  524.822   8.5728  542.812   11.575  502.966   12.758  232.685   2.4873  223.892   2.8492 8.792679 3.782185 
1 1 1   16    3   22 o  135.828   2.4068  187.289   6.3457  193.712   8.1337  177.298   10.144  138.922   2.9274  132.733   3.8211 6.189148 4.813614 
1 1 1   16    3   23 o  127.900   2.0072  165.692   5.0723  152.644   7.6083  176.131   6.8054  123.283   3.0857  132.516   2.5677 -9.233284 4.014335 
1 1 1   16    3   24 o  116.389   1.9348  135.990   4.5027  134.423   6.4169  137.510   6.3198  115.723   2.7725  117.055   2.6995 -1.333031 3.869665 
1 1 1   16    3   25 o   47.819   4.2330   24.785   3.6894   16.053   5.3980   32.441   5.0542   38.970   7.1962   56.668   4.4595 -17.69739 8.466006 
1 1 1   16    3   26 o   57.535   3.5768   33.909   4.0634   31.054   6.0926   36.197   5.4534   55.255   5.5131   59.815   4.5585 -4.559589 7.153625 
1 1 1   16    3   27 o   85.791   2.2389   73.912   3.8362   68.828   5.2929   79.539   5.5680   82.684   3.2007   88.899   3.1316 -6.214127 4.477896 
1 1 1   16    3   28 o   75.469   2.4916   57.559   3.7558   53.959   5.2930   61.209   5.3302   73.069   3.6219   77.868   3.4226 -4.798424 4.983166 
1 1 1   16    3   29 o   60.562   2.8719   37.212   3.4773   36.872   4.8434   37.573   4.9954   60.286   4.0170   60.838   4.1055 -0.5514717 5.743812 
1 1 1   16    3   30 o   70.230   2.5688   49.998   3.6072   48.802   5.1088   51.188   5.0940   69.380   3.6818   71.081   3.5833 -1.701546 5.137641 
1 1 1   16    3   31 o   51.320   3.6026   27.465   3.6093   25.247   5.6160   29.025   4.7111   49.350   5.6899   53.289   4.4204 -3.938335 7.205202 
1 1 1   16    3   32 o   23.807   5.7470   5.7915   3.2556   4.9376   4.2501   7.0042   5.0647   22.141   7.7542   25.473   8.4843 -3.331642 11.49402 
1 1 1   16    3   33 o   21.669   5.8267   4.1069   3.5039   3.2366   4.9413   4.9871   4.9693   20.624   8.1381   22.714   8.3411 -2.089235 11.65348 
1 1 1   16    3   34 o   36.564   6.2603   15.996   4.5433   18.308   5.9124   12.661   7.0996   40.486   7.5823   32.642   9.9636 7.843433 12.52051 
1 1 1   16    3   35 o   39.018   6.3309   20.629   5.0449   26.009   6.1049   9.0443   8.9588   49.301   6.1915   28.735   11.045 20.56625 12.66176 
1 1 1   16    3   36 o   37.484   5.8393   16.568   4.2675   18.770   6.1697   14.548   5.9090   40.133   7.9697   34.834   8.5366 5.298779 11.67866 
1 1 1   16    3   37 o   25.393   6.4732   7.3861   4.5283   10.352   5.6455   2.0356   7.5829   29.102   8.8852   21.685   9.4161 7.416880 12.94644 
1 1 1   16    3   38 o   21.276   6.1193   3.8000   4.0962   2.4766   5.6104   5.3108   5.9946   19.777   8.3249   22.776   8.9711 -2.999083 12.23864 
1 1 1   16    3   39 o   39.276   5.4044   18.071   4.1273   12.142   5.4689   25.917   6.2907   30.818   8.5680   47.734   6.5893 -16.91567 10.80880 
1 1 1   16    3   40 o   30.852   6.0730   12.109   4.2704   6.0326   5.8804   18.890   6.2117   22.878   8.9160   38.826   8.2481 -15.94714 12.14602 
1 1 1   16    3   41 o   29.521   6.2522   11.548   4.3283   6.2999   6.1239   16.786   6.1185   23.059   9.0722   35.982   8.6055 -12.92244 12.50434 
1 1 1   16    3   42 o   13.837   4.7668  -7.5300   4.2710  -9.5707   6.2163  -5.7054   5.8780   13.348   6.5741   14.326   6.9044 -0.9785128 9.533587 
1 1 1   16    4    0 o  108.105   2.6103  117.150   5.6364  117.150   5.6364  117.150   5.6364  108.105   2.6103  108.105   2.6103 0.000000 0.000000 
1 1 1   16    4    1 o   89.327   2.1927   80.227   3.8414   78.495   6.0233   81.414   4.9874   88.495   3.4032   90.160   2.7658 -1.665619 4.385398 
1 1 1   16    4    2 o  178.667   1.6180  319.559   5.7812  319.822   8.1226  319.289   8.2300  178.743   2.2722  178.591   2.3042 0.1517487 3.236016 
1 1 1   16    4    3 o   79.696   2.2090   64.659   3.4621   52.979   5.0179   75.270   4.7829   72.700   3.4511   86.692   2.7585 -13.99243 4.418093 
1 1 1   16    4    4 o   69.730   2.3468   48.817   3.2662   51.976   4.5950   45.590   4.6437   72.021   3.1901   67.440   3.4429 4.580940 4.693611 
1 1 1   16    4    5 o  112.949   1.9464  128.067   4.3402  125.882   6.6663  129.675   5.7181  112.096   2.9735  113.802   2.5123 -1.705193 3.892721 
1 1 1   16    4    6 o   89.514   2.1478   81.266   3.7159   76.277   5.9918   84.384   4.7369   87.230   3.4345   91.797   2.5801 -4.566856 4.295630 
1 1 1   16    4    7 o  169.471   1.8405  287.617   6.2194  287.666   9.1582  287.576   8.4727  169.475   2.7019  169.468   2.4998 0.7415771E-02 3.680960 
1 1 1   16    4    8 o  106.337   2.0135  112.296   4.2556  121.883   6.4711  104.991   5.6489  110.295   2.9335  102.379   2.7588 7.916771 4.026996 
1 1 1   16    4    9 o  210.553   2.1071  445.120   8.7613  438.543   13.451  449.966   11.547  209.163   3.2154  211.942   2.7240 -2.778198 4.214139 
1 1 1   16    4   10 o   97.205   3.0212   98.401   5.0184   88.126   9.9366  101.919   5.8144   93.557   5.3105  100.853   2.8826 -7.296722 6.042379 
1 1 1   16    4   11 o   45.319   4.4358   20.826   3.7778   20.485   6.5520   20.996   4.6238   44.962   7.2861   45.675   5.0616 -0.7133293 8.871692 
1 1 1   16    4   12 o  139.321   1.9392  194.427   5.3701  194.944   8.0595  194.015   7.2017  139.473   2.8893  139.170   2.5874 0.3032074 3.878472 
1 1 1   16    4   13 f   72.024   2.9873   52.045   4.1564   52.399   6.8368   51.837   5.2349   72.175   4.7363   71.873   3.6418 0.3021851 5.974530 
1 1 1   16    4   14 o  101.619   2.1738  102.944   4.3575  100.110   5.6749  107.015   6.8020   99.944   2.8390  103.294   3.2925 -3.350082 4.347520 
1 1 1   16    4   15 o   69.271   2.7845   48.241   3.7978   48.421   4.9593   47.985   5.9057   69.455   3.5702   69.086   4.2741 0.3686981 5.569057 
1 1 1   16    4   16 o  158.842   1.8699  251.984   5.8202  248.552   7.4898  257.216   9.2472  157.515   2.3775  160.170   2.8867 -2.654434 3.739719 
1 1 1   16    4   17 o   56.971   3.2627   32.682   3.6762   32.740   5.6356   32.638   4.8503   56.985   4.9448   56.957   4.2579 0.2845764E-01 6.525389 
1 1 1   16    4   18 o  158.948   1.8722  253.475   5.8881  254.745   7.7899  251.784   8.9933  159.441   2.4429  158.454   2.8378 0.9868622 3.744444 
1 1 1   16    4   19 o  125.773   2.0033  159.312   4.9994  165.012   6.7339  152.313   7.4624  128.314   2.6240  123.232   3.0278 5.081818 4.006610 
1 1 1   16    4   20 o  162.918   1.7223  265.954   5.6099  266.095   8.0442  265.819   7.8275  162.956   2.4682  162.880   2.4028 0.7577515E-01 3.444660 
1 1 1   16    4   21 o   57.545   3.2449   33.649   3.6953   35.355   4.9608   31.523   5.5387   59.238   4.1871   55.852   4.9584 3.386375 6.489821 
1 1 1   16    4   22 o  105.734   2.0688  112.176   4.3736  113.633   6.2700  110.796   6.1039  106.399   2.9464  105.068   2.9047 1.330902 4.137504 
1 1 1   16    4   23 o   81.401   2.5684   67.310   4.0949   63.227   6.3683   70.189   5.3469   79.220   4.0194   83.582   3.1986 -4.361366 5.136777 
1 1 1   16    4   24 o   87.922   3.2619   77.265   4.8849   79.756   10.073   76.498   5.5858   88.601   5.6843   87.243   3.2013 1.358658 6.523793 
1 1 1   16    4   25 o   92.464   2.3980   87.100   4.3398   80.100   6.7177   92.115   5.6854   89.170   3.7668   95.757   2.9687 -6.587440 4.796003 
1 1 1   16    4   26 o  128.910   1.9523  166.542   5.0045  163.648   6.7007  170.192   7.5257  127.673   2.6242  130.146   2.8913 -2.473091 3.904564 
1 1 1   16    4   27 o   87.825   2.2169   77.652   3.8935   78.839   5.4982   76.458   5.5143   88.503   3.1062   87.146   3.1638 1.356972 4.433760 
1 1 1   16    4   28 o   27.467   5.7718   8.1153   3.4030   8.3343   4.7725   7.8889   4.8536   27.790   8.0958   27.144   8.2287 0.6459999 11.54356 
1 1 1   16    4   29 o   66.618   2.8400   45.299   3.7422   47.113   4.9997   42.988   5.6430   68.225   3.6642   65.012   4.3400 3.212524 5.679909 
1 1 1   16    4   30 o   30.874   5.1849   10.426   3.1575   11.005   4.5256   9.8780   4.4076   31.730   7.2817   30.018   7.3830 1.712215 10.36971 
1 1 1   16    4   31 o   86.226   2.3708   75.592   4.0682   78.648   5.5566   72.062   5.9724   88.176   3.1509   84.276   3.5434 3.900101 4.741674 
1 1 1   16    4   32 o   38.406   4.7933   15.939   3.5905   17.200   5.0469   14.647   5.1093   40.389   6.2478   36.424   7.2711 3.965466 9.586627 
1 1 1   16    4   33 o   63.134   3.1681   41.212   3.9850   37.487   5.6680   44.853   5.6040   60.206   4.7071   66.062   4.2415 -5.855549 6.336164 
1 1 1   16    4   34 o   23.488   6.1490   4.9459   3.8226   7.6676   6.0242   3.1113   4.9459   26.529   9.2375   20.446   8.1184 6.083235 12.29801 
1 1 1   16    4   35 o   16.339   5.2702  -2.5002   3.8554  -4.1526   5.4352  -0.8268   5.4697   15.237   7.1356   17.441   7.7577 -2.203900 10.54032 
1 1 1   16    4   36 o   14.453   6.9382  -6.6301   5.7925  -6.6301   5.7925  ?   ?    14.453   6.9382  ?   ?       ?      ? 
1 1 1   16    4   37 o   33.392   6.0135   13.546   4.0960   10.498   5.7652   16.652   5.8206   29.235   8.9897   37.548   7.9897 -8.313299 12.02699 
1 1 1   16    4   38 o   22.033   6.3526   4.3210   4.5122   1.0629   7.4704   6.1923   5.6616   20.556   9.1127   23.511   8.8534 -2.955599 12.70526 
1 1 1   16    4   39 o   20.024   5.8017   2.1681   4.0433  -2.7560   5.7101   7.1199   5.7261   15.879   7.3940   24.170   8.9426 -8.291659 11.60347 
1 1 1   16    4   40 o   38.426   8.0196   18.313   5.9618   18.313   5.9618  ?   ?    38.426   8.0196  ?   ?       ?      ? 
1 1 1   16    4   41 f   23.843   6.4372   7.0366   4.2674   7.8721   6.2520   6.3078   5.8391   24.713   9.3040   22.972   8.8986 1.740282 12.87436 
1 1 1   16    4   42 o   19.978   6.0445   3.4080   4.3065   4.1972   6.0845   2.6157   6.0962   20.611   8.6725   19.345   8.4221 1.265577 12.08901 
1 1 1   16    5    0 o  267.338   2.5077  715.336   13.406  715.336   13.406  715.336   13.406  267.338   2.5077  267.338   2.5077 0.000000 0.000000 
1 1 1   16    5    1 o  206.170   1.6300  425.270   6.7176  432.663   9.6890  418.427   9.3218  207.892   2.3303  204.448   2.2797 3.443985 3.259983 
1 1 1   16    5    2 o  150.154   1.7476  225.023   5.1979  220.734   6.8605  230.804   7.9644  148.492   2.3101  151.817   2.6230 -3.325623 3.495227 
1 1 1   16    5    3 o   27.282   5.3053   7.4163   3.0610   4.8513   4.0816   10.714   4.6275   22.635   7.6165   31.929   7.3874 -9.294504 10.61059 
1 1 1   16    5    4 o   58.887   3.0524   34.988   3.5733   32.725   5.2413   36.954   4.8843   57.083   4.5910   60.690   4.0240 -3.606152 6.104881 
1 1 1   16    5    5 o  226.857   1.8456  517.265   8.3178  497.214   12.364  533.841   11.242  222.806   2.7746  230.909   2.4343 -8.102890 3.691120 
1 1 1   16    5    6 o   76.346   3.0261   60.344   4.3492   52.731   7.2716   64.585   5.4270   72.424   5.0202   80.268   3.3805 -7.844177 6.052289 
1 1 1   16    5    7 f  194.029   1.9268  376.839   7.4746  388.680   10.727  365.665   10.421  196.990   2.7228  191.068   2.7270 5.921555 3.853583 
1 1 1   16    5    8 o   63.218   2.7043   40.171   3.2338   39.876   5.5535   40.322   3.9778   63.008   4.4069   63.428   3.1356 -0.4198036 5.408628 
1 1 1   16    5    9 o  118.977   2.0689  139.445   4.4898  147.674   8.3805  136.132   5.3173  121.349   3.4530  116.604   2.2801 4.745575 4.137883 
1 1 1   16    5   10 o  160.434   1.7481  259.204   5.4010  252.423   8.8766  263.191   6.8057  158.725   2.7962  162.143   2.0987 -3.418076 3.496167 
1 1 1   16    5   11 o   35.829   5.2056   13.068   3.3812   13.779   6.2531   12.774   4.0195   36.060   8.7474   35.597   5.6458 0.4631882 10.41118 
1 1 1   16    5   12 o  176.841   1.7266  313.797   5.9308  310.721   9.5846  315.706   7.5497  176.104   2.7213  177.577   2.1257 -1.473175 3.453140 
1 1 1   16    5   13 o   69.258   2.6227   46.431   3.4852   54.122   6.0004   42.516   4.2814   73.405   4.0872   65.111   3.2878 8.294090 5.245486 
1 1 1   16    5   14 o  131.324   1.8656  172.840   4.8411  172.519   7.4424  173.075   6.3737  131.199   2.8363  131.450   2.4244 -0.2510834 3.731272 
1 1 1   16    5   15 o   30.616   5.2481   9.9186   3.1834   10.598   4.4581   9.2116   4.5472   31.692   7.1960   29.539   7.6412 2.153805 10.49619 
1 1 1   16    5   16 o   50.773   3.5584   26.414   3.5514   30.659   4.8950   21.696   5.1603   55.196   4.4342   46.349   5.5667 8.846840 7.116868 
1 1 1   16    5   17 o  162.734   2.1897  269.323   6.5559  275.227   7.9045  256.310   11.735  165.739   2.3846  159.729   3.6733 6.010040 4.379433 
1 1 1   16    5   18 o   81.223   2.6673   66.189   4.2156   65.835   5.3670   66.761   6.8113   80.985   3.3136   81.461   4.1807 -0.4762039 5.334608 
1 1 1   16    5   19 f  107.152   2.2305  114.981   4.6882  114.170   6.0551  116.196   7.4080  106.714   2.8371  107.591   3.4426 -0.8777237 4.461032 
1 1 1   16    5   20 o  126.423   1.8541  160.206   4.6876  163.210   6.6620  157.260   6.5971  127.598   2.6105  125.248   2.6336 2.350044 3.708211 
1 1 1   16    5   21 o  102.462   2.1953  105.552   4.4544  106.344   5.9123  104.511   6.7742  102.938   2.8718  101.985   3.3212 0.9528885 4.390565 
1 1 1   16    5   22 o  145.873   1.9551  213.607   5.6096  212.872   8.7582  214.119   7.3046  145.616   3.0073  146.130   2.4993 -0.5140686 3.910298 
1 1 1   16    5   23 o   42.745   5.2167   16.112   4.0622   29.207   7.6591   10.987   4.7917   53.400   7.1715   32.091   7.5779 21.30894 10.43339 
1 1 1   16    5   24 o  155.812   1.8332  243.342   5.6818  245.915   8.5087  241.272   7.6329  156.529   2.7179  155.095   2.4607 1.433578 3.666362 
1 1 1   16    5   25 o   21.651   5.6114   3.6997   3.2830   5.8061   4.6386   1.5854   4.6471   24.276   8.1196   19.025   7.7475 5.250082 11.22282 
1 1 1   16    5   26 o   39.795   4.8023   16.581   3.6113   23.932   5.3444   10.405   4.8988   48.489   5.5109   31.101   7.8662 17.38788 9.604523 
1 1 1   16    5   27 f   26.490   5.5707   7.4182   3.2063   5.9535   4.5428   8.8721   4.5260   24.288   8.0354   28.692   7.7177 -4.403952 11.14134 
1 1 1   16    5   28 o   85.671   2.2301   74.070   3.8162   69.649   5.3893   78.516   5.4046   83.084   3.2433   88.257   3.0618 -5.173035 4.460224 
1 1 1   16    5   29 o   48.771   3.4206   24.391   3.3173   21.489   4.6998   27.273   4.6830   45.804   5.1303   51.738   4.5256 -5.934025 6.841121 
1 1 1   16    5   30 o   37.914   5.7849   14.882   4.3866   14.882   4.3866  ?   ?    37.914   5.7849  ?   ?       ?      ? 
1 1 1   16    5   31 o   85.397   2.2252   73.743   3.7976   77.926   5.4482   69.790   5.2962   87.764   3.1039   83.030   3.1894 4.734657 4.450418 
1 1 1   16    5   32 o   52.396   3.5639   29.480   3.5839   35.144   4.7985   22.333   5.3896   58.608   4.0938   46.184   5.8349 12.42322 7.127761 
1 1 1   16    5   33 o   71.250   3.4558   53.708   4.6703   49.194   7.7638   56.268   5.8464   68.403   5.6751   74.097   3.9451 -5.694817 6.911621 
1 1 1   16    5   34 f   37.509   6.7361   14.859   4.9993   24.624   8.6251   9.9192   6.1349   45.688   9.7289   29.331   9.3193 16.35688 13.47227 
1 1 1   16    5   35 o   24.330   5.6470   4.4657   3.9695   12.719   5.6917  -3.3503   5.5388   32.799   8.5790   15.860   7.3455 16.93919 11.29406 
1 1 1   16    5   36 o   18.203   5.4811  -3.0825   4.0512   6.1331   6.0317 -10.6564   5.4682   24.076   9.1179   12.331   6.0856 11.74502 10.96223 
1 1 1   16    5   37 o   26.953   7.5917   8.1186   6.1157   7.9948   8.1745   8.2760   9.2170   26.648   10.482   27.257   10.984 -0.6089382 15.18331 
1 1 1   16    5   38 o   25.626   5.7432   6.6148   4.0598  -1.0890   5.7130   14.474   5.7703   17.096   7.7517   34.156   8.4763 -17.06050 11.48637 
1 1 1   16    5   39 o   29.183   6.0980   10.719   4.1146   16.165   5.9680   5.7862   5.6805   35.729   8.4699   22.637   8.7752 13.09183 12.19600 
1 1 1   16    5   40 o   38.448   5.6964   18.370   4.3282   22.875   6.1778   14.027   6.0658   44.332   6.9676   32.564   9.0137 11.76861 11.39272 
1 1 1   16    5   41 o   18.594   5.7581   1.1845   4.1657  -0.9959   5.9018   3.3493   5.8807   17.010   7.7592   20.178   8.5099 -3.168310 11.51619 
1 1 1   16    5   42 o   18.472   5.8112   1.3887   4.3645   3.0305   6.2026  -0.2215   6.1426   19.605   8.5146   17.338   7.9109 2.266430 11.62241 
1 1 1   16    6    0 o   81.644   3.2580   67.047   5.3016   67.047   5.3016   67.047   5.3016   81.644   3.2580   81.644   3.2580 0.000000 0.000000 
1 1 1   16    6    1 o  138.886   1.8386  193.161   5.1069  191.063   7.2168  195.266   7.2275  138.130   2.6123  139.643   2.5879 -1.512558 3.677143 
1 1 1   16    6    2 o   66.004   2.5923   44.016   3.3450   45.354   4.3348   42.046   5.2591   67.274   3.2218   64.734   4.0621 2.540428 5.184612 
1 1 1   16    6    3 o   90.367   2.0340   81.607   3.6649   79.462   4.9653   84.173   5.4318   89.071   2.7873   91.663   2.9629 -2.592812 4.067907 
1 1 1   16    6    4 o  137.781   1.8906  190.511   5.1863  185.654   7.6530  194.637   7.0528  136.143   2.8106  139.420   2.5294 -3.276672 3.781176 
1 1 1   16    6    5 o  109.449   2.1186  119.972   4.6309  120.865   6.7423  119.174   6.3717  109.829   3.0695  109.068   2.9210 0.7607880 4.237178 
1 1 1   16    6    6 o   66.075   2.7149   43.612   3.4939   44.621   5.6508   42.988   4.4455   66.668   4.2380   65.483   3.3944 1.185509 5.429832 
1 1 1   16    6    7 o  108.450   2.0026  116.659   4.2812  124.502   6.7335  111.338   5.5466  111.465   3.0204  105.434   2.6304 6.031181 4.005243 
1 1 1   16    6    8 o  103.365   2.1418  105.192   4.1000  112.034   7.4590  102.230   4.9079  105.692   3.5286  101.039   2.4287 4.653000 4.283689 
1 1 1   16    6    9 o  157.841   1.8454  249.025   5.1668  250.687   9.9754  248.416   6.0401  158.140   3.1540  157.542   1.9170 0.5980072 3.690863 
1 1 1   16    6   10 o  138.084   1.9479  190.032   4.6809  193.077   9.3290  189.007   5.4114  138.755   3.3617  137.413   1.9690 1.342529 3.895890 
1 1 1   16    6   11 o  158.437   2.1570  252.678   6.2534  248.990   11.406  254.262   7.4774  157.530   3.6201  159.344   2.3463 -1.813904 4.313988 
1 1 1   16    6   12 o   62.236   3.0320   38.586   3.7451   41.520   5.7342   36.403   4.9456   64.269   4.4611   60.202   4.1075 4.066078 6.064064 
1 1 1   16    6   13 o  279.273   1.9929  777.557   10.962  804.474   17.186  759.092   14.234  283.279   3.0333  275.267   2.5855 8.012268 3.985723 
1 1 1   16    6   14 o  128.700   1.9443  163.880   4.9181  177.067   7.8308  155.291   6.3199  132.900   2.9461  124.500   2.5381 8.399734 3.888668 
1 1 1   16    6   15 o  245.261   1.8980  601.326   9.1712  611.716   14.313  594.089   11.946  247.009   2.8972  243.513   2.4528 3.495697 3.796062 
1 1 1   16    6   16 o  113.959   1.8968  130.172   4.3227  130.226   6.1643  130.120   6.0633  113.980   2.7041  113.938   2.6608 0.4200745E-01 3.793685 
1 1 1   16    6   17 o   85.033   2.1516   72.327   3.6518   75.780   5.3757   69.369   4.9763   86.908   3.0928   83.159   2.9920 3.748985 4.303179 
1 1 1   16    6   18 o  113.422   1.8939  128.869   4.2946  125.720   5.9761  132.231   6.1757  111.991   2.6681  114.852   2.6885 -2.861267 3.787762 
1 1 1   16    6   19 o   98.235   2.0845   96.706   4.0931   92.290   5.7159  101.355   5.8640   95.932   2.9792  100.539   2.9163 -4.606697 4.168968 
1 1 1   16    6   20 o   83.018   2.4131   64.535   3.8610   89.080   6.6208   51.885   4.7529   94.157   3.5158   71.879   3.3062 22.27790 4.826143 
1 1 1   16    6   21 o  110.933   2.6846  122.098   5.8065  116.437   7.3530  131.476   9.4641  107.631   3.4158  114.234   4.1424 -6.602867 5.369120 
1 1 1   16    6   22 o   94.884   2.4366   92.535   4.4703   99.906   5.7783   81.546   7.0552   99.769   2.8958   90.000   3.9196 9.769440 4.873284 
1 1 1   16    6   23 o   41.795   4.5520   18.270   3.6460   16.734   5.5513   19.436   4.8351   39.826   7.2367   43.765   5.5239 -3.939880 9.103993 
1 1 1   16    6   24 o   82.521   2.4686   68.694   4.0328   67.209   6.1204   69.833   5.3613   81.693   3.7460   83.350   3.2161 -1.656464 4.937206 
1 1 1   16    6   25 o   55.986   3.1338   31.724   3.5015   29.424   4.9605   34.008   4.9433   53.938   4.5984   58.034   4.2590 -4.096046 6.267686 
1 1 1   16    6   26 o   77.324   2.5717   60.076   3.9693   55.276   5.4540   65.481   5.7877   74.043   3.6830   80.605   3.5902 -6.562180 5.143341 
1 1 1   16    6   27 o   96.385   2.3084   95.224   4.3538   84.379   6.6549  103.338   5.7567   91.414   3.6400  101.355   2.8399 -9.941307 4.616726 
1 1 1   16    6   28 o   83.624   2.5163   70.256   4.1401   73.154   6.5211   68.299   5.3585   84.985   3.8366   82.263   3.2569 2.722694 5.032598 
1 1 1   16    6   29 o   27.075   5.3038   7.7386   3.1122   4.5870   4.2857   11.255   4.5268   21.972   7.7775   32.178   7.2134 -10.20651 10.60763 
1 1 1   16    6   30 o   63.301   2.6308   40.569   3.3245   37.286   4.5920   44.185   4.8195   60.599   3.7888   66.003   3.6509 -5.404388 5.261627 
1 1 1   16    6   31 o   18.671   5.3770   1.8962   3.1610   2.1769   4.4342   1.6061   4.5072   18.924   7.6217   18.419   7.5867 0.5049553 10.75395 
1 1 1   16    6   32 o   40.390   4.5993   16.803   3.6418   15.072   4.6287   19.614   5.9004   37.864   6.1123   42.917   6.8743 -5.052998 9.198665 
1 1 1   16    6   33 o   27.184   5.9519   8.1138   3.9270   12.561   5.4088   3.1560   5.7107   33.060   8.2079   21.309   8.6216 11.75123 11.90385 
1 1 1   16    6   34 o   23.247   6.0649   4.9745   3.7627   7.4155   5.6625   3.0446   5.0350   26.043   8.9667   20.451   8.1690 5.591396 12.12984 
1 1 1   16    6   35 o   15.965   5.3986  -6.0999   4.5534 -10.4079   8.4845  -4.3573   5.3963   16.922   8.1846   15.007   7.0423 1.915856 10.79728 
1 1 1   16    6   36 f   51.429   5.9004   33.562   5.1901   23.401   8.9453   38.718   6.3723   42.533   10.553   60.325   5.2817 -17.79181 11.80076 
1 1 1   16    6   37 o   20.543   5.9802   3.0112   4.0147   1.1975   5.9104   4.5649   5.4704   19.222   8.3294   21.864   8.5831 -2.641842 11.96032 
1 1 1   16    6   38 o   31.579   6.6592   14.232   4.8401   16.840   5.6738   7.2607   9.2759   37.392   7.8382   25.766   10.768 11.62581 13.31845 
1 1 1   16    6   39 o   16.271   5.2828  -2.4550   4.0119   1.0654   5.7263  -5.8488   5.6225   18.384   8.0817   14.157   6.8056 4.227582 10.56550 
1 1 1   16    6   40 f   29.785   6.2918   11.776   4.0710   13.149   5.6477   10.290   5.8735   31.791   8.6527   27.778   9.1367 4.012766 12.58364 
1 1 1   16    6   41 o   19.598   5.8864   2.1763   4.1742  -1.1106   5.8254   5.6450   5.9843   16.841   7.6914   22.354   8.9130 -5.512678 11.77283 
1 1 1   16    6   42 o   19.664   5.8835   3.0698   4.1899   6.8688   5.9301  -0.7172   5.9208   22.669   8.9246   16.660   7.6691 6.008778 11.76709 
1 1 1   16    7    0 o   14.744   8.4130   2.8939   3.8333   2.8939   3.8333   2.8939   3.8333   14.744   8.4130   14.744   8.4130 0.000000 0.000000 
1 1 1   16    7    1 o   65.473   2.8052   42.947   3.6684   41.914   5.0362   44.113   5.3542   64.640   3.8956   66.306   4.0375 -1.666145 5.610450 
1 1 1   16    7    2 o  115.709   2.0443  132.634   4.6948  122.779   6.1922  145.960   7.2003  110.715   2.7964  120.702   2.9827 -9.986435 4.088577 
1 1 1   16    7    3 o  113.773   2.3713  128.361   5.3551  140.857   8.2085  119.102   7.0659  118.533   3.4625  109.013   3.2409 9.519974 4.742590 
1 1 1   16    7    4 o   91.876   2.3298   87.347   3.8867   77.922   6.9912   91.563   4.6760   88.125   3.9666   95.627   2.4449 -7.502243 4.659579 
1 1 1   16    7    5 o  127.068   2.0834  158.449   5.0405  172.475   8.7227  151.417   6.1761  131.170   3.3249  122.966   2.5113 8.203781 4.166759 
1 1 1   16    7    6 o  107.326   2.2291  115.367   4.5478  115.709   7.7512  115.187   5.6160  107.410   3.6082  107.242   2.6184 0.1676483 4.458156 
1 1 1   16    7    7 o  200.781   1.9943  405.053   7.6283  400.006   12.891  407.773   9.4630  199.758   3.2267  201.804   2.3446 -2.045837 3.988555 
1 1 1   16    7    8 o   74.807   2.8885   57.571   4.0971   51.584   6.8020   60.980   5.1326   71.627   4.7482   77.987   3.2907 -6.360519 5.777019 
1 1 1   16    7    9 o  167.244   1.9961  280.405   6.3613  279.787   10.773  280.736   7.8822  167.052   3.2244  167.436   2.3538 -0.3840027 3.992154 
1 1 1   16    7   10 o   69.220   3.0183   48.368   3.9984   47.326   6.6724   48.953   4.9944   68.587   4.8642   69.852   3.5750 -1.265236 6.036590 
1 1 1   16    7   11 o  209.965   1.9383  448.573   7.5422  423.197   13.295  460.615   9.1584  205.438   3.2358  214.492   2.1349 -9.054230 3.876646 
1 1 1   16    7   12 o  106.735   2.4899  113.554   4.8214  116.078   9.0047  112.539   5.7086  107.489   4.1887  105.982   2.6932 1.506432 4.979792 
1 1 1   16    7   13 o  205.791   1.8318  422.539   7.4315  434.502   11.601  414.211   9.6782  208.221   2.7857  203.361   2.3796 4.860382 3.663632 
1 1 1   16    7   14 o   78.898   2.6019   60.984   4.0285   70.254   6.5003   55.203   5.1332   83.629   3.8864   74.166   3.4606 9.462898 5.203825 
1 1 1   16    7   15 o   98.160   2.3666   96.762   4.6359   95.650   6.7622   97.748   6.3679   97.615   3.4637   98.705   3.2257 -1.089684 4.733146 
1 1 1   16    7   16 o   45.863   3.9351   20.643   3.5117   23.860   5.8211   18.803   4.4031   48.552   5.9947   43.173   5.0994 5.379326 7.870206 
1 1 1   16    7   17 o   32.371   5.2385   11.136   3.3192   10.385   4.8346   11.806   4.5652   31.287   7.7553   33.455   7.0443 -2.167866 10.47692 
1 1 1   16    7   18 o   87.093   2.4168   77.307   4.1295   68.950   6.2783   83.679   5.4824   82.843   3.7893   91.343   3.0010 -8.499481 4.833683 
1 1 1   16    7   19 o   51.352   3.5411   26.499   3.6086   27.313   5.4898   25.880   4.7885   52.020   5.2766   50.684   4.7239 1.335983 7.082218 
1 1 1   16    7   20 o  112.109   2.0539  126.026   4.5863  125.003   6.1992  127.263   6.8169  111.624   2.7768  112.594   3.0272 -0.9705658 4.107872 
1 1 1   16    7   21 f  149.920   1.7475  225.323   5.2394  221.839   7.3605  228.902   7.4599  148.745   2.4742  151.095   2.4686 -2.350159 3.495093 
1 1 1   16    7   22 f  102.664   2.0366  105.732   4.1804  102.363   5.8367  109.281   5.9902  100.984   2.8899  104.343   2.8704 -3.359016 4.073195 
1 1 1   16    7   23 o  111.212   2.4944  124.176   5.5294  127.479   8.2070  121.430   7.4827  112.541   3.6463  109.884   3.4048 2.657021 4.988783 
1 1 1   16    7   24 o   51.738   3.7914   26.371   3.8546   23.107   4.9219   31.548   6.1988   47.746   5.1542   55.729   5.5616 -7.982319 7.582702 
1 1 1   16    7   25 o   96.075   2.1188   92.714   4.0680   93.950   5.8880   91.586   5.6270   96.680   3.0451   95.471   2.9470 1.208801 4.237614 
1 1 1   16    7   26 o   80.767   2.5274   66.203   4.0481   70.033   5.4854   61.623   5.9985   83.399   3.2887   78.134   3.8386 5.264473 5.054723 
1 1 1   16    7   27 o   77.706   2.4000   60.905   3.7293   59.739   5.2230   62.118   5.3264   76.947   3.3939   78.465   3.3942 -1.517509 4.799904 
1 1 1   16    7   28 o   53.067   3.1569   28.669   3.3493   28.195   4.7761   29.127   4.6980   52.620   4.5384   53.514   4.3895 -0.8939133 6.313837 
1 1 1   16    7   29 o   63.738   2.7841   41.238   3.5487   40.614   4.9912   41.875   5.0466   63.248   3.9457   64.227   3.9288 -0.9785805 5.568114 
1 1 1   16    7   30 o   17.754   5.3170   0.5986   3.2952  -0.9745   5.0524   1.7631   4.3470   17.072   7.5408   18.435   7.4978 -1.362711 10.63394 
1 1 1   16    7   31 o   31.097   5.3879   10.870   3.3189   11.478   4.4615   10.117   4.9663   32.228   7.1124   29.966   8.0952 2.262695 10.77586 
1 1 1   16    7   32 o   53.972   3.7059   30.312   3.8322   30.494   4.7945   29.990   6.3770   54.491   4.3994   53.453   5.9650 1.037876 7.411882 
1 1 1   16    7   33 o   57.401   3.6553   34.442   4.1742   35.045   5.6558   33.721   6.1861   58.089   4.8682   56.714   5.4538 1.375301 7.310514 
1 1 1   16    7   34 o   48.355   4.5267   25.052   4.3498   28.252   6.1747   21.900   6.1287   51.626   5.9802   45.083   6.7972 6.543171 9.053425 
1 1 1   16    7   35 o   35.770   6.8414   15.579   4.8717   16.712   8.1701   14.954   6.0685   36.132   10.614   35.409   8.6348 0.7229576 13.68275 
1 1 1   16    7   36 o   19.377   6.0849  -0.1012   4.7715  -6.8355   8.7356   2.7623   5.6963   18.341   8.7304   20.413   8.4784 -2.072361 12.16977 
1 1 1   16    7   37 o   30.908   6.3158   11.767   4.2274   15.216   6.1396   8.6587   5.8293   35.133   8.7583   26.683   9.1022 8.449715 12.63168 
1 1 1   16    7   38 o   17.416   5.4169  -0.7322   3.8377   3.5281   5.5246  -4.7052   5.3351   20.475   8.4107   14.357   6.8287 6.118511 10.83378 
1 1 1   16    7   39 o   22.434   6.2708   5.1857   4.6607   8.6922   5.5152  -3.5737   8.7169   25.984   8.8536   18.883   8.8827 7.100746 12.54150 
1 1 1   16    7   40 o   27.978   6.4487   10.443   4.2061   8.4969   5.9347   12.408   5.9621   25.525   9.1405   30.431   9.0991 -4.906576 12.89739 
1 1 1   16    7   41 o   19.869   5.8040   1.1104   4.1696  -4.9071   5.6328   8.4043   6.2015   14.492   6.9290   25.246   9.3132 -10.75381 11.60807 
1 1 1   16    7   42 o   23.511   6.4420   7.8768   4.4054   5.7056   6.2323   10.045   6.2281   21.347   8.8675   25.675   9.3468 -4.327904 12.88391 
1 1 1   16    8    0 o   40.028   6.6898   17.177   4.9600   17.177   4.9600   17.177   4.9600   40.028   6.6898   40.028   6.6898 0.000000 0.000000 
1 1 1   16    8    1 o  229.862   2.0764  531.161   8.9814  534.750   10.998  523.973   15.563  231.106   2.3793  228.619   3.4037 2.486450 4.152844 
1 1 1   16    8    2 o   71.701   2.2327   51.701   3.1906   47.946   4.5852   55.227   4.4426   69.160   3.3149   74.243   2.9920 -5.082466 4.465454 
1 1 1   16    8    3 o  141.638   1.9925  196.355   5.3260  214.722   9.3984  187.667   6.4642  146.368   3.2105  136.908   2.3608 9.460327 3.985076 
1 1 1   16    8    4 o   31.384   5.2766   10.061   3.2619   13.159   5.0255   7.8068   4.2878   35.417   7.3416   27.352   7.5808 8.065142 10.55312 
1 1 1   16    8    5 o  169.492   1.9315  287.767   6.5473  286.311   9.2561  289.226   9.2624  169.062   2.7375  169.921   2.7255 -0.8598022 3.862929 
1 1 1   16    8    6 o  195.776   1.9227  383.754   7.5264  392.564   10.799  375.434   10.495  197.958   2.7277  193.593   2.7105 4.365204 3.845447 
1 1 1   16    8    7 o   36.844   4.8759   12.986   3.1820   16.456   6.1838   11.736   3.7111   39.553   8.0963   34.136   5.4358 5.417400 9.751801 
1 1 1   16    8    8 o   98.789   2.2769   98.491   4.1441   96.171   7.4505   99.530   4.9867   97.890   3.8055   99.687   2.5012 -1.796684 4.553899 
1 1 1   16    8    9 o  106.060   2.1023  111.765   3.9189  114.788   7.7124  110.713   4.5501  106.962   3.6052  105.157   2.1635 1.804901 4.204524 
1 1 1   16    8   10 o   59.367   3.0807   35.843   3.3092   34.408   6.1082   36.439   3.9370   58.452   5.2250   60.281   3.2655 -1.829277 6.161490 
1 1 1   16    8   11 o  177.206   1.8606  312.305   5.8203  319.475   11.367  309.757   6.7758  178.500   3.1841  175.913   1.9259 2.586792 3.721230 
1 1 1   16    8   12 o   63.691   3.3248   42.424   3.4044   38.099   7.3435   43.607   3.8422   61.424   5.9778   65.959   2.9126 -4.535339 6.649556 
1 1 1   16    8   13 o  157.658   1.7530  250.101   5.3272  244.846   8.7491  253.197   6.7157  156.297   2.7989  159.018   2.1116 -2.721237 3.506071 
1 1 1   16    8   14 o  179.691   2.0107  323.425   7.2213  316.484   9.9985  330.994   10.441  177.682   2.8136  181.700   2.8731 -4.018127 4.021314 
1 1 1   16    8   15 o  112.649   2.4016  130.016   4.9421  120.786   8.8974  134.135   5.9433  109.607   4.0588  115.691   2.5686 -6.084488 4.803278 
1 1 1   16    8   16 o  184.184   2.0131  335.248   6.6198  351.176   12.769  329.393   7.7414  187.020   3.4138  181.349   2.1344 5.670639 4.026160 
1 1 1   16    8   17 o   46.609   4.4216   19.348   3.6182   27.882   7.6136   16.859   4.1123   52.334   7.2740   40.884   5.0292 11.45032 8.843295 
1 1 1   16    8   18 o  135.352   1.9701  182.741   5.2240  188.121   8.3218  179.243   6.7111  136.956   3.0381  133.748   2.5088 3.208527 3.940104 
1 1 1   16    8   19 o   28.652   5.7867   8.7234   3.4358   7.6008   5.6715   9.3741   4.3183   27.562   8.9783   29.743   7.3031 -2.181185 11.57346 
1 1 1   16    8   20 o   55.448   3.6805   31.050   4.0582   31.662   6.0988   30.563   5.4364   55.906   5.4545   54.991   4.9430 0.9151917 7.361047 
1 1 1   16    8   21 o   85.202   2.2531   72.907   3.8387   72.645   5.3754   73.180   5.4837   85.048   3.1602   85.355   3.2123 -0.3068542 4.506163 
1 1 1   16    8   22 o  110.237   1.9859  121.899   4.3769  124.698   6.2922  119.275   6.0925  111.460   2.8226  109.013   2.7944 2.446518 3.971872 
1 1 1   16    8   23 o   64.190   3.2388   41.041   4.0309   44.011   6.6625   39.326   5.0625   65.925   5.0531   62.456   4.0528 3.468170 6.477612 
1 1 1   16    8   24 o  115.389   1.9331  133.783   4.4551  131.096   6.4312  136.263   6.1774  114.261   2.8142  116.518   2.6508 -2.257103 3.866124 
1 1 1   16    8   25 o   47.492   3.4837   22.240   3.1939   32.074   4.9444   15.199   4.1839   56.323   4.3894   38.662   5.4109 17.66109 6.967347 
1 1 1   16    8   26 o   29.282   5.7594   9.9133   3.7095   12.847   4.5353   3.9836   6.4477   34.765   6.7642   23.800   9.3236 10.96505 11.51889 
1 1 1   16    8   27 o   62.134   3.0228   38.949   3.7406   36.713   5.0183   41.745   5.6112   60.161   4.1707   64.106   4.3765 -3.944958 6.045537 
1 1 1   16    8   28 o   53.123   3.2287   28.918   3.4081   26.731   4.9833   30.839   4.6713   51.158   4.8705   55.088   4.2399 -3.930099 6.457458 
1 1 1   16    8   29 o   51.099   3.3112   26.658   3.3666   30.468   4.8691   23.168   4.6598   54.646   4.4552   47.552   4.8997 7.093811 6.622378 
1 1 1   16    8   30 o   18.354   5.2715   1.7744   3.0378   0.9760   4.4476   2.4726   4.1591   17.752   7.4395   18.956   7.4706 -1.204857 10.54301 
1 1 1   16    8   31 o   46.235   4.1378   23.157   3.6462   25.710   4.6907   19.259   5.7959   49.942   4.6962   42.528   6.8141 7.413136 8.275689 
1 1 1   16    8   32 o   27.663   5.8163   8.4319   3.5997   11.690   5.1608   5.3447   5.0234   32.100   8.0468   23.226   8.4003 8.873766 11.63254 
1 1 1   16    8   33 o   28.938   5.7095   9.3614   3.5817   13.181   5.1886   5.8847   4.9503   34.119   7.7743   23.756   8.3639 10.36357 11.41906 
1 1 1   16    8   34 o   19.579   5.9429  -1.3231   3.6627   6.5190   7.6134  -3.6847   4.1779   25.927   10.137   13.230   6.2064 12.69737 11.88574 
1 1 1   16    8   35 o   53.589   4.0456   30.821   4.3215   29.283   6.2537   32.228   5.9787   52.131   5.9981   55.048   5.4305 -2.917057 8.091173 
1 1 1   16    8   36 o   23.969   6.3191   6.2145   4.0787   5.6050   5.8614   6.7867   5.6792   23.342   8.9448   24.596   8.9283 -1.254274 12.63815 
1 1 1   16    8   37 o   50.518   5.1030   25.997   4.7655   41.553   8.5580   19.006   5.7373   60.627   7.0579   40.410   7.3722 20.21661 10.20609 
1 1 1   16    8   38 o   17.626   5.8003  -1.8302   4.5477  -5.4880   8.9606  -0.5611   5.2779   18.526   8.8293   16.727   7.5245 1.798727 11.60064 
1 1 1   16    8   39 o   19.970   5.8405   2.7396   3.9549  -0.3631   5.4742   6.1273   5.7201   17.002   7.6547   22.938   8.8235 -5.935972 11.68110 
1 1 1   16    8   40 o   24.097   6.2470   7.0762   4.0990   9.9861   5.7621   4.0949   5.8322   27.344   9.0496   20.850   8.6143 6.494865 12.49404 
1 1 1   16    8   41 o   27.575   7.4265   9.7297   5.2520   7.0245   6.2302   16.373   9.7632   23.667   9.1868   31.483   11.671 -7.816391 14.85309 
1 1 1   16    9    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    9    1 f  150.648   1.9131  226.758   5.7487  234.740   8.4998  220.028   7.8045  153.079   2.7763  148.217   2.6328 4.861343 3.826139 
1 1 1   16    9    2 o  121.859   1.8966  145.427   4.5012  162.941   7.4113  135.192   5.6658  127.525   2.9058  116.193   2.4381 11.33201 3.793157 
1 1 1   16    9    3 o  242.359   1.8790  588.876   8.9925  584.905   13.839  591.778   11.830  241.619   2.8638  243.098   2.4333 -1.479568 3.757971 
1 1 1   16    9    4 o  137.271   1.8749  188.802   5.0620  188.435   7.9081  189.057   6.5886  137.137   2.8833  137.405   2.3975 -0.2676392 3.749836 
1 1 1   16    9    5 o  155.630   1.8068  242.648   5.5803  242.090   8.4280  243.083   7.4463  155.455   2.7108  155.804   2.3896 -0.3489380 3.613667 
1 1 1   16    9    6 o  117.145   1.9495  137.271   4.5322  139.189   6.8701  135.794   6.0306  117.856   2.9146  116.435   2.5897 1.421074 3.898931 
1 1 1   16    9    7 o  107.247   2.0435  115.497   3.8701  114.756   7.4996  115.765   4.5182  106.960   3.5058  107.535   2.1008 -0.5748825 4.087030 
1 1 1   16    9    8 f  137.629   1.9114  191.591   4.6758  185.778   8.9128  193.798   5.4922  136.115   3.2740  139.142   1.9736 -3.027695 3.822848 
1 1 1   16    9    9 o  125.511   1.9848  163.164   4.3883  146.503   8.3093  169.608   5.1677  120.854   3.4377  130.167   1.9850 -9.313522 3.969676 
1 1 1   16    9   10 o   46.403   3.8711   22.627   3.1528   19.729   5.9460   23.760   3.7185   44.155   6.7332   48.651   3.8217 -4.495853 7.742129 
1 1 1   16    9   11 o  155.029   2.3598  235.387   5.4519  249.678   13.544  232.623   5.9557  157.617   4.2964  152.441   1.9535 5.175919 4.719610 
1 1 1   16    9   12 f  117.880   2.3113   0.0000   0.0000  ?   ?   139.171   5.4490  ?   ?   117.880   2.3113      ?      ? 
1 1 1   16    9   13 o   89.762   2.5930   0.0000   0.0000  ?   ?    80.736   4.6551  ?   ?    89.762   2.5930      ?      ? 
1 1 1   16    9   14 o   39.017   5.2297   17.445   3.4659   12.392   6.5944   19.373   4.0740   34.170   9.3719   43.863   4.6440 -9.693211 10.45938 
1 1 1   16    9   15 o   50.167   3.8128   27.099   3.5732   18.952   5.5711   32.793   4.6572   43.230   6.4436   57.104   4.0778 -13.87435 7.625567 
1 1 1   16    9   16 o   79.577   2.4336   63.678   3.7084   63.264   6.2052   63.908   4.6253   79.328   3.9111   79.826   2.8971 -0.4980621 4.867252 
1 1 1   16    9   17 o   53.762   3.2735   28.195   3.3990   32.555   5.7485   25.852   4.2148   56.821   5.0584   50.703   4.1564 6.118328 6.546999 
1 1 1   16    9   18 o  118.580   1.7600  139.799   4.1306  148.269   6.3898  133.720   5.4139  121.627   2.6268  115.532   2.3430 6.094444 3.519933 
1 1 1   16    9   19 o   58.163   3.0593   34.067   3.5574   32.864   4.9609   35.340   5.1040   57.106   4.3436   59.221   4.3093 -2.114891 6.118577 
1 1 1   16    9   20 f  117.756   1.8566  139.082   4.3723  137.120   6.1735  141.057   6.1932  116.921   2.6400  118.591   2.6111 -1.670792 3.713187 
1 1 1   16    9   21 o  106.227   2.2219  111.017   4.5677  122.334   7.6276  104.690   5.7033  110.312   3.4573  102.141   2.7919 8.170677 4.443811 
1 1 1   16    9   22 o   71.568   3.1578   52.154   4.2177   50.467   7.3812   52.973   5.1393   70.574   5.2294   72.562   3.5413 -1.987938 6.315649 
1 1 1   16    9   23 o   65.671   3.1595   44.367   3.9686   40.632   6.5034   46.583   5.0095   63.323   5.1351   68.019   3.6824 -4.696144 6.318988 
1 1 1   16    9   24 o   67.892   2.6765   46.707   3.6129   41.893   5.1894   51.236   5.0332   64.444   4.0263   71.340   3.5276 -6.896843 5.352997 
1 1 1   16    9   25 o   77.227   2.4507   60.167   3.7666   52.799   5.2786   67.810   5.3762   72.373   3.6468   82.081   3.2750 -9.708199 4.901473 
1 1 1   16    9   26 o   64.689   2.8452   42.469   3.6677   44.401   5.0541   40.320   5.3308   66.286   3.8123   63.092   4.2246 3.194279 5.690455 
1 1 1   16    9   27 o   32.185   5.1558   11.350   3.2596   9.0214   4.6946   13.517   4.5293   28.788   7.9127   35.582   6.6119 -6.794220 10.31157 
1 1 1   16    9   28 o   87.671   2.5211   77.895   4.3358   78.431   5.6219   77.108   6.8114   88.147   3.1889   87.196   3.9058 0.9503708 5.042285 
1 1 1   16    9   29 f   88.225   2.3826   79.239   4.1683   83.120   5.6304   74.531   6.2006   90.709   3.1035   85.741   3.6159 4.968597 4.765138 
1 1 1   16    9   30 f   64.217   2.6877   41.903   3.4493   43.484   4.9988   40.466   4.7655   65.365   3.8238   63.069   3.7781 2.295872 5.375399 
1 1 1   16    9   31 o   58.185   3.0517   34.528   3.5345   32.791   4.7311   36.722   5.3172   56.583   4.1807   59.786   4.4469 -3.203358 6.103500 
1 1 1   16    9   32 o   20.942   5.6939   3.7147   3.3535   3.2121   4.5942   4.2878   4.9061   20.138   7.8741   21.746   8.2268 -1.607933 11.38782 
1 1 1   16    9   33 o   39.208   5.8831   17.058   4.1627   17.963   7.7956   16.697   4.9233   38.736   9.9978   39.680   6.2038 -0.9444580 11.76617 
1 1 1   16    9   34 o   68.283   3.1360   48.011   4.2238   50.416   6.6018   46.344   5.4958   69.543   4.7465   67.023   4.1000 2.520653 6.272087 
1 1 1   16    9   35 o   15.908   5.1627  -2.9065   3.7959  -5.4907   5.3258  -0.2383   5.4117   14.213   6.7818   17.603   7.7860 -3.389775 10.32542 
1 1 1   16    9   36 o   34.793   5.7488   14.323   3.9635   17.922   5.8062   11.182   5.4239   39.246   7.6708   30.341   8.5646 8.905146 11.49756 
1 1 1   16    9   37 o   17.017   5.3739  -1.8703   3.8401   2.9447   5.8268  -5.5674   5.1058   20.391   8.5286   13.642   6.5405 6.748719 10.74778 
1 1 1   16    9   38 o   21.702   6.3607   4.3594   4.4824   3.2459   7.2834   5.0382   5.6869   21.480   9.2762   21.924   8.7054 -0.4444942 12.72132 
1 1 1   16    9   39 o   52.510   5.4729   32.405   5.0552   35.026   9.3620   31.327   6.0060   51.815   9.3785   53.206   5.6441 -1.391388 10.94587 
1 1 1   16    9   40 o   17.264   5.4900  -1.2186   4.1462  -5.4558   5.8378   3.0944   5.8898   14.555   6.9819   19.972   8.4742 -5.416988 10.97998 
1 1 1   16    9   41 o   16.864   5.7750  -7.1267   5.9843 -10.5868   9.1391  -4.5296   7.9177   16.455   8.0848   17.274   8.2486 -0.8192406 11.55006 
1 1 1   16   10    0 o   56.333   4.3275   32.361   4.8188   32.361   4.8188   32.361   4.8188   56.333   4.3275   56.333   4.3275 0.000000 0.000000 
1 1 1   16   10    1 o  301.511   3.0300   0.0000   0.0000  ?   ?   911.078   18.271  ?   ?   301.511   3.0300      ?      ? 
1 1 1   16   10    2 o  140.761   1.9843  196.661   5.2525  203.919   9.2251  193.180   6.3893  142.621   3.2341  138.901   2.2999 3.719940 3.968542 
1 1 1   16   10    3 o  130.757   2.1726  174.286   5.3523  162.420   9.1100  180.541   6.6142  127.247   3.5796  134.267   2.4631 -7.020256 4.345192 
1 1 1   16   10    4 o   85.388   2.6249   72.774   4.2282   74.315   7.3521   72.012   5.1685   86.014   4.2738   84.763   3.0488 1.250648 5.249804 
1 1 1   16   10    5 o  116.323   2.1699  136.856   4.5113  132.875   8.5254  138.404   5.3167  115.075   3.7043  117.571   2.2611 -2.495522 4.339835 
1 1 1   16   10    6 o  127.364   2.4054  162.961   4.6108  162.274   11.139  163.104   5.0651  127.079   4.3827  127.648   1.9840 -0.5697937 4.810836 
1 1 1   16   10    7 o  180.367   2.2649  328.110   6.2352  323.176   14.758  329.183   6.8794  179.383   4.1136  181.350   1.8967 -1.967834 4.529780 
1 1 1   16   10    8 o   18.700   5.6854   1.0234   3.0276  -6.4256   8.5836   2.0818   3.2355   20.022   9.2239   17.377   6.6495 2.645266 11.37083 
1 1 1   16   10    9 o  116.914   2.5318  138.924   4.4028  134.497   10.716  139.824   4.8293  115.646   4.6330  118.182   2.0431 -2.535873 5.063549 
1 1 1   16   10   10 o   64.280   4.3001   45.671   3.5800   36.681   9.7593   47.068   3.8483   60.027   8.1291   68.533   2.8076 -8.505608 8.600279 
1 1 1   16   10   11 o   63.668   3.8643   41.289   3.8983   40.205   8.7524   41.558   4.3541   62.976   6.9491   64.360   3.3826 -1.384808 7.728596 
1 1 1   16   10   12 o   29.562   6.2907   9.6150   3.3155   3.4795   9.6449   10.437   3.5307   27.466   11.169   31.659   5.7916 -4.193094 12.58145 
1 1 1   16   10   13 o  132.716   1.9685  182.850   4.6285  162.835   8.6644  190.842   5.4751  127.373   3.4012  138.059   1.9829 -10.68633 3.936993 
1 1 1   16   10   14 o   17.572   5.2872  -0.3811   3.1445   1.8836   5.3414  -1.5824   3.8901   20.544   8.3274   14.601   6.5170 5.942362 10.57438 
1 1 1   16   10   15 o  186.971   1.8169  351.573   6.6677  344.076   10.431  356.753   8.6705  185.237   2.8155  188.705   2.2974 -3.468582 3.633837 
1 1 1   16   10   16 o  128.001   1.9050  164.553   4.6143  163.269   7.9175  165.213   5.6783  127.571   3.1032  128.430   2.2106 -0.8589630 3.810055 
1 1 1   16   10   17 o   85.481   2.2779   71.968   3.7302   77.920   6.3613   68.849   4.6050   88.089   3.6107   82.873   2.7783 5.216103 4.555887 
1 1 1   16   10   18 o  203.755   1.8421  415.556   7.3532  419.442   11.660  412.990   9.4747  204.493   2.8510  203.016   2.3335 1.477600 3.684239 
1 1 1   16   10   19 o   53.896   3.1166   29.644   3.3163   24.941   4.7847   33.992   4.6005   49.689   4.8146   58.104   3.9589 -8.414433 6.233283 
1 1 1   16   10   20 f   77.829   2.3597   60.877   3.6721   61.523   5.1526   60.211   5.2348   78.253   3.2922   77.405   3.3814 0.8487625 4.719422 
1 1 1   16   10   21 o   28.962   5.6216   8.8514   3.3570   9.9716   4.9212   7.8764   4.5909   30.564   7.9694   27.359   7.9307 3.204340 11.24311 
1 1 1   16   10   22 o   74.284   2.6111   56.780   3.7930   46.695   5.6298   65.163   5.1329   68.046   4.1367   80.522   3.1873 -12.47562 5.222172 
1 1 1   16   10   23 o   20.408   5.3260   2.5217   3.1549   6.2158   4.4484  -1.2167   4.4750   24.747   7.9430   16.070   7.0975 8.677299 10.65208 
1 1 1   16   10   24 o   49.157   4.0953   26.557   3.6632   19.050   6.0778   30.840   4.5907   43.048   7.0594   55.266   4.1533 -12.21879 8.190544 
1 1 1   16   10   25 o   21.990   5.9091   3.4941   3.4952   5.1982   5.7444   2.4924   4.4043   24.384   8.9667   19.596   7.6987 4.788149 11.81829 
1 1 1   16   10   26 o   71.702   2.6279   52.061   3.7541   53.138   5.1222   50.812   5.5181   72.541   3.5306   70.862   3.8935 1.679199 5.255895 
1 1 1   16   10   27 o   23.948   5.6552   5.8329   3.1817   5.7155   4.5450   5.9457   4.4555   23.812   8.0373   24.084   7.9578 -0.2716255 11.31037 
1 1 1   16   10   28 o   39.251   4.4725   15.858   3.4877   14.761   4.6206   17.310   5.3171   37.735   6.1225   40.767   6.5213 -3.032352 8.944949 
1 1 1   16   10   29 o   65.726   2.6305   43.663   3.4506   47.285   5.0706   40.539   4.7091   68.256   3.7144   63.197   3.7258 5.059086 5.261013 
1 1 1   16   10   30 o   34.652   5.3013   14.189   3.5426   17.104   4.4729   9.2816   5.8029   40.543   5.5162   28.762   9.0546 11.78137 10.60256 
1 1 1   16   10   31 o   25.576   5.5917   6.9002   3.4775   2.4196   5.0652   10.895   4.7829   19.980   8.1050   31.172   7.7056 -11.19193 11.18339 
1 1 1   16   10   32 o   46.597   3.9906   22.752   3.7113   24.716   5.4423   21.044   5.0741   48.481   5.6128   44.712   5.6743 3.769787 7.981269 
1 1 1   16   10   33 o   26.693   6.0356   8.0866   3.6627   6.8287   5.7011   8.9708   4.7796   25.324   8.9697   28.061   8.0783 -2.737164 12.07129 
1 1 1   16   10   34 o   29.086   6.0248   10.014   3.8849   6.7567   5.6130   13.010   5.3823   24.838   8.8898   33.333   8.1341 -8.494490 12.04957 
1 1 1   16   10   35 o   60.497   3.6834   38.437   4.4042   47.443   6.5750   31.107   5.9316   67.058   4.9025   53.937   5.4987 13.12087 7.366802 
1 1 1   16   10   36 o   32.244   5.7085   12.106   3.8999   18.870   5.8325   6.6369   5.2447   40.331   7.5109   24.158   8.5985 16.17320 11.41702 
1 1 1   16   10   37 o   23.026   5.9380   4.8333   4.3218   10.771   5.6048  -3.8756   6.7877   29.149   8.8438   16.904   7.9264 12.24510 11.87608 
1 1 1   16   10   38 o   19.737   5.6621   1.6988   3.9373  -3.9759   5.5435   7.4758   5.5933   14.948   7.0468   24.525   8.8646 -9.576841 11.32421 
1 1 1   16   10   39 o   18.458   5.5510   0.6225   3.8859  -4.1237   5.4328   5.5941   5.5603   14.656   6.9331   22.259   8.6709 -7.603240 11.10190 
1 1 1   16   10   40 o   47.138   7.3840   29.981   6.6880   39.641   10.795   23.963   8.5200   53.212   10.518   41.063   10.366 12.14835 14.76801 
1 1 1   16   10   41 o   23.940   7.2019   7.6007   5.9530   8.1883   9.4944   7.2200   7.6417   24.406   10.566   23.474   9.7893 0.9313278 14.40379 
1 1 1   16   11    0 o  123.114   2.3998  151.851   5.9039  151.851   5.9039  151.851   5.9039  123.114   2.3998  123.114   2.3998 0.000000 0.000000 
1 1 1   16   11    1 o   88.249   2.2692   79.144   3.8159   74.466   6.3614   81.773   4.7692   86.148   3.6921   90.350   2.6393 -4.202492 4.538460 
1 1 1   16   11    2 o   82.716   2.4615   68.551   4.0667   70.021   5.9314   67.247   5.5864   83.547   3.5497   81.885   3.4111 1.662209 4.923050 
1 1 1   16   11    3 o  107.753   2.2474  116.825   4.6412  114.911   7.7325  117.903   5.8027  107.021   3.6126  108.485   2.6744 -1.464165 4.494823 
1 1 1   16   11    4 o  168.062   1.9515  283.782   5.8559  281.239   11.143  284.753   6.8829  167.467   3.3270  168.657   2.0405 -1.190292 3.902910 
1 1 1   16   11    5 o  184.575   1.6528  343.486   5.7014  334.561   9.9785  347.811   6.9471  182.736   2.7303  186.414   1.8633 -3.678329 3.305536 
1 1 1   16   11    6 o  213.223   1.8846  454.338   7.0780  457.882   13.820  453.078   8.2409  213.693   3.2335  212.753   1.9367 0.9401855 3.769177 
1 1 1   16   11    7 o  148.760   1.8545  221.401   4.8633  222.314   9.4749  221.074   5.6668  148.905   3.1815  148.615   1.9065 0.2902832 3.709028 
1 1 1   16   11    8 o  110.730   2.0203  122.615   3.9929  123.463   7.6327  122.296   4.6852  110.939   3.4400  110.521   2.1196 0.4176941 4.040581 
1 1 1   16   11    9 o  155.509   2.0672  243.237   6.2051  239.147   10.167  245.664   7.8329  154.415   3.2923  156.603   2.5009 -2.188049 4.134420 
1 1 1   16   11   10 o   79.206   2.4706   60.875   3.4166   67.249   6.9089   58.811   3.9310   81.797   4.2232   76.616   2.5654 5.180954 4.941297 
1 1 1   16   11   11 o   69.404   2.8535   49.443   3.4139   46.346   6.7559   50.505   3.9561   67.825   4.9804   70.984   2.7866 -3.158936 5.706989 
1 1 1   16   11   12 o  144.628   1.9223  208.737   4.8313  211.538   9.6430  207.798   5.5825  145.190   3.3208  144.066   1.9375 1.123764 3.844679 
1 1 1   16   11   13 o  109.699   2.9616  123.762   4.3879  117.352   11.927  124.766   4.7189  107.782   5.5331  111.616   2.1139 -3.833435 5.923161 
1 1 1   16   11   14 o  180.497   1.8824  328.668   5.9624  322.259   11.627  330.955   6.9452  179.188   3.2443  181.806   1.9100 -2.617996 3.764833 
1 1 1   16   11   15 f  163.011   1.8375  267.424   5.8669  260.837   9.2275  271.894   7.6011  161.279   2.8607  164.742   2.3070 -3.463226 3.675025 
1 1 1   16   11   16 o   83.560   2.4624   70.368   3.8365   69.326   6.7622   70.862   4.6588   83.043   4.0715   84.077   2.7706 -1.033531 4.924745 
1 1 1   16   11   17 o  179.148   1.7710  324.601   6.0578  311.463   10.110  331.961   7.5667  176.233   2.8683  182.062   2.0781 -5.829407 3.541944 
1 1 1   16   11   18 o   84.396   2.4710   74.283   3.9808   61.012   6.3213   83.005   5.1245   77.838   4.0606   90.954   2.8171 -13.11581 4.942077 
1 1 1   16   11   19 o   43.151   4.4978   21.217   3.3544   14.099   5.6352   25.123   4.1746   36.369   7.9654   49.934   4.1801 -13.56459 8.995650 
1 1 1   16   11   20 o  248.135   1.6626  618.097   8.2084  608.366   12.196  626.156   11.099  246.314   2.4756  249.956   2.2201 -3.642120 3.325299 
1 1 1   16   11   21 o  138.737   1.8354  193.120   5.0710  192.964   7.5248  193.249   6.8636  138.664   2.7133  138.809   2.4723 -0.1442566 3.670754 
1 1 1   16   11   22 o  178.619   1.7959  319.747   6.3720  322.945   9.6088  317.237   8.5132  179.383   2.6783  177.855   2.3933 1.527771 3.591799 
1 1 1   16   11   23 f  203.430   1.8671  415.918   7.4947  412.079   11.557  418.704   9.8459  202.556   2.8527  204.305   2.4096 -1.748962 3.734216 
1 1 1   16   11   24 o   45.641   3.6724   21.352   3.3074   17.436   4.6845   25.244   4.6702   41.363   5.6626   49.919   4.6777 -8.556519 7.344817 
1 1 1   16   11   25 o   64.279   2.7606   41.530   3.5123   50.482   5.1699   33.857   4.7866   70.719   3.6553   57.839   4.1379 12.87953 5.521133 
1 1 1   16   11   26 o   35.751   5.7160   14.041   3.9940   12.641   5.7915   15.310   5.5155   33.881   8.5431   37.621   7.5964 -3.740112 11.43193 
1 1 1   16   11   27 f   79.731   2.7977   64.904   4.4185   60.817   6.5948   68.232   5.9520   77.348   4.2631   82.114   3.6243 -4.765335 5.595449 
1 1 1   16   11   28 o   20.212   5.2295   2.3434   3.1080   6.8984   4.5008  -1.8086   4.2971   25.398   7.9700   15.026   6.7726 10.37244 10.45894 
1 1 1   16   11   29 f   56.062   2.9591   32.077   3.3147   30.478   4.6878   33.676   4.6875   54.636   4.2900   57.489   4.0769 -2.852226 5.918211 
1 1 1   16   11   30 o   49.380   3.7206   25.711   3.5914   19.869   5.1167   31.383   5.0421   43.538   5.8762   55.223   4.5652 -11.68507 7.441181 
1 1 1   16   11   31 o   38.126   5.4140   17.726   3.7667   20.901   4.6217   11.444   6.5002   44.855   5.1518   31.397   9.5238 13.45793 10.82792 
1 1 1   16   11   32 o   15.045   5.0314  -5.3187   3.8264  -6.2338   4.8356  -3.7861   6.2580   13.171   6.3267   16.919   7.8251 -3.747677 10.06282 
1 1 1   16   11   33 o   74.528   2.8919   57.624   4.2145   54.767   6.5973   59.593   5.4779   72.711   4.5367   76.344   3.5877 -3.633041 5.783837 
1 1 1   16   11   34 o   18.469   5.5981   0.5674   3.8600  -2.9532   5.8720   3.2464   5.1222   16.526   7.6192   20.412   8.2038 -3.886101 11.19621 
1 1 1   16   11   35 o   46.019   4.4513   23.196   4.0796   21.646   5.8843   24.631   5.6611   44.316   6.6389   47.722   5.9313 -3.405212 8.902590 
1 1 1   16   11   36 o   23.074   6.1609   5.7194   3.9015   4.9098   5.7275   6.4203   5.3291   22.325   8.7767   23.822   8.6486 -1.496870 12.32187 
1 1 1   16   11   37 o   48.340   4.4599   26.248   4.2890   24.275   6.1919   28.068   5.9466   46.264   6.6920   50.417   5.8974 -4.153870 8.919738 
1 1 1   16   11   38 o   21.860   6.3645   4.4490   4.4195   3.1616   5.7149   6.3645   6.9709   20.061   8.4213   23.660   9.5450 -3.598421 12.72894 
1 1 1   16   11   39 o   45.392   7.0412   26.999   6.1280   34.964   9.8771   22.014   7.8138   50.651   10.108   40.132   9.8052 10.51878 14.08240 
1 1 1   16   11   40 o   25.889   7.3288   9.0791   5.7643   7.9759   9.1652   9.8011   7.4142   25.206   10.627   26.572   10.095 -1.365936 14.65763 
1 1 1   16   11   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   12    0 o  115.843   2.9192  132.194   5.2223  130.601   5.7662  139.463   12.317  114.150   2.5285  117.536   5.2625 0.000000 0.000000 
1 1 1   16   12    1 o  134.472   1.8668  181.070   4.9907  181.882   7.4862  180.421   6.6956  134.730   2.7782  134.214   2.4944 0.5164185 3.733672 
1 1 1   16   12    2 o  111.453   2.1356  124.525   4.7595  123.526   6.7813  125.494   6.6817  111.009   3.0544  111.896   2.9856 -0.8868713 4.271225 
1 1 1   16   12    3 o   20.026   5.3708   2.7876   3.0681  -0.2445   5.0692   4.5404   3.8542   18.143   7.7848   21.909   7.4013 -3.765778 10.74163 
1 1 1   16   12    4 o   72.300   2.4247   50.906   3.3283   57.228   5.8314   47.851   4.0534   75.503   3.8617   69.097   2.9331 6.405731 4.849330 
1 1 1   16   12    5 o  144.859   1.8684  206.921   4.7438  217.093   9.4247  203.470   5.4900  147.144   3.2025  142.574   1.9253 4.569977 3.736730 
1 1 1   16   12    6 f  275.001   2.1036  762.041   10.511  748.389   19.389  767.723   12.508  273.112   3.5496  276.891   2.2586 -3.779419 4.207267 
1 1 1   16   12    7 o  115.997   2.1840  134.429   4.8811  136.645   8.0999  133.166   6.1163  116.705   3.4702  115.288   2.6526 1.417198 4.367963 
1 1 1   16   12    8 o  255.809   2.0014  649.416   8.8217  668.541   17.902  643.282   10.138  258.129   3.4676  253.488   1.9997 4.640076 4.002860 
1 1 1   16   12    9 o  128.507   1.9288  163.079   4.3592  170.588   8.6087  160.490   5.0552  130.403   3.3008  126.611   1.9963 3.791702 3.857565 
1 1 1   16   12   10 o   62.693   3.0894   40.906   3.2799   36.928   6.5926   42.215   3.7810   60.496   5.4488   64.889   2.9134 -4.393723 6.178807 
1 1 1   16   12   11 o   76.097   2.6328   55.416   3.4340   63.557   7.1976   53.017   3.9074   79.464   4.5289   72.729   2.6862 6.734657 5.265587 
1 1 1   16   12   12 o   74.689   2.6860   55.716   3.4198   56.697   7.0265   55.411   3.9147   75.024   4.6828   74.353   2.6325 0.6715469 5.372027 
1 1 1   16   12   13 o  131.536   2.8555  176.378   4.8803  170.854   13.955  177.148   5.2092  130.064   5.3648  133.009   1.9582 -2.944946 5.711014 
1 1 1   16   12   14 o   69.324   2.7942   45.260   3.3655   54.592   6.9845   42.438   3.8408   73.602   4.7448   65.047   2.9524 8.554466 5.588348 
1 1 1   16   12   15 o  137.801   1.9501  189.054   4.6565  192.967   9.3504  187.763   5.3697  138.659   3.3717  136.942   1.9606 1.717316 3.900289 
1 1 1   16   12   16 o   78.247   2.4464   61.304   3.5757   61.931   6.3210   61.009   4.3361   78.485   4.0269   78.008   2.7793 0.4768295 4.892861 
1 1 1   16   12   17 o  109.230   2.1153  120.560   4.4305  116.822   7.3433  122.699   5.5556  107.832   3.4050  110.629   2.5109 -2.796738 4.230692 
1 1 1   16   12   18 o   77.947   2.5129   60.100   3.6669   63.905   6.5325   58.350   4.4307   79.648   4.1009   76.246   2.9055 3.401695 5.025856 
1 1 1   16   12   19 o  177.505   1.7888  316.247   6.0280  315.048   10.284  316.875   7.4401  177.171   2.9023  177.840   2.0918 -0.6694336 3.577597 
1 1 1   16   12   20 o   18.569   5.3921   1.4494   3.0961  -0.2056   5.5212   2.2086   3.7394   18.834   8.1042   18.305   7.1148 0.5286655 10.78419 
1 1 1   16   12   21 o   55.807   2.9559   31.228   3.2490   32.464   5.0982   30.383   4.2160   56.694   4.4963   54.920   3.8383 1.773228 5.911751 
1 1 1   16   12   22 o   32.344   5.0165   11.172   3.1651   9.4038   4.4802   12.934   4.4721   29.664   7.5344   35.025   6.6253 -5.360485 10.03309 
1 1 1   16   12   23 o   86.629   2.4074   75.158   4.0910   77.453   6.4921   73.646   5.2686   87.670   3.7026   85.589   3.0779 2.080238 4.814788 
1 1 1   16   12   24 o   47.591   3.5725   23.197   3.3702   21.286   4.9728   24.821   4.5834   45.702   5.4404   49.479   4.6317 -3.777023 7.144967 
1 1 1   16   12   25 o   17.203   5.2652  -0.3195   3.3401  -1.0162   4.7427   0.3661   4.7048   16.635   7.3323   17.771   7.5583 -1.135757 10.53045 
1 1 1   16   12   26 o   40.976   4.2081   17.803   3.3035   20.378   4.5292   14.875   4.8289   44.636   5.0734   37.315   6.7151 7.321598 8.416215 
1 1 1   16   12   27 o   16.384   4.8738  -1.7493   3.0637   3.5910   4.4605  -6.5189   4.2154   20.835   7.8554   11.934   5.7714 8.900756 9.747611 
1 1 1   16   12   28 o   21.572   4.8383   3.0398   2.9376  -2.7188   4.0513   9.4240   4.2657   13.829   6.3566   29.314   7.2959 -15.48548 9.676619 
1 1 1   16   12   29 o   49.940   4.3687   27.654   3.8148   22.719   7.0407   29.704   4.5388   45.982   7.6559   53.898   4.2105 -7.915592 8.737387 
1 1 1   16   12   30 o   20.664   5.3056   2.7609   3.1465  -1.1260   4.2629   7.4135   4.6639   15.385   6.8457   25.943   8.1076 -10.55826 10.61116 
1 1 1   16   12   31 o   13.180   4.4149  -4.5875   3.1095  -4.1325   4.2631  -5.1048   4.5454   13.176   6.2021   13.184   6.2848 -0.8224487E-02 8.829726 
1 1 1   16   12   32 o   23.336   5.5323   5.3976   3.3397   1.4018   4.8740   8.9341   4.5854   18.591   7.7895   28.081   7.8580 -9.490255 11.06456 
1 1 1   16   12   33 o   52.319   4.5458   30.102   4.6380   34.233   6.2531   25.050   6.9152   56.904   5.4944   47.733   7.2435 9.170448 9.091587 
1 1 1   16   12   34 o   36.508   5.5906   15.454   3.9734   19.236   5.8857   12.288   5.3861   40.950   7.4628   32.066   8.3262 8.884724 11.18120 
1 1 1   16   12   35 o   59.203   3.5728   37.184   4.2167   33.656   5.9226   40.810   6.0049   56.206   5.2686   62.200   4.8271 -5.993523 7.145564 
1 1 1   16   12   36 o   25.341   5.7362   5.6442   3.9651   14.660   6.0093  -1.3080   5.2768   34.296   8.7349   16.386   7.4376 17.91012 11.47239 
1 1 1   16   12   37 o   14.395   4.8207  -4.2512   3.7013  -5.0230   5.1697  -3.4396   5.3015   13.880   6.6368   14.909   6.9936 -1.029281 9.641442 
1 1 1   16   12   38 o   24.263   6.9299   4.4257   5.3837   13.930   8.8249  -1.2082   6.7945   30.478   11.123   18.047   8.2689 12.43089 13.85989 
1 1 1   16   12   39 o   22.762   6.7309   5.0400   5.4477  -0.5954   8.8659   8.4582   6.9050   20.171   9.3235   25.352   9.7103 -5.180527 13.46171 
1 1 1   16   12   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   13    0 o  208.665   2.8087  441.572   10.065  446.269   11.613  427.395   20.174  211.092   2.7518  206.238   4.8971 0.000000 0.000000 
1 1 1   16   13    1 o   82.923   2.4427   69.911   3.9631   63.970   6.1330   74.170   5.1929   79.827   3.8414   86.019   3.0184 -6.192177 4.885451 
1 1 1   16   13    2 o  205.261   1.7107  422.243   6.8039  420.857   11.083  423.082   8.6191  204.951   2.7039  205.570   2.0964 -0.6197357 3.421379 
1 1 1   16   13    3 o   34.374   4.8132   12.231   3.1653   12.000   5.0826   12.378   4.0455   33.721   7.7020   35.027   5.7748 -1.306198 9.626453 
1 1 1   16   13    4 o  236.361   1.7682  557.052   8.0053  568.419   13.478  550.857   9.9506  238.160   2.8296  234.562   2.1211 3.597961 3.536348 
1 1 1   16   13    5 o  206.862   1.9213  427.735   7.3499  431.523   13.235  426.046   8.8381  207.444   3.1900  206.280   2.1423 1.164154 3.842537 
1 1 1   16   13    6 o  143.882   1.9027  205.770   4.7077  210.711   9.5690  204.192   5.4074  144.939   3.3011  142.824   1.8930 2.114426 3.805327 
1 1 1   16   13    7 o  227.328   1.9373   0.0000   0.0000  ?   ?   517.338   8.8080  ?   ?   227.328   1.9373      ?      ? 
1 1 1   16   13    8 o  171.218   1.8373  292.127   5.4914  297.068   10.895  290.444   6.3581  172.100   3.1653  170.336   1.8664 1.764191 3.674546 
1 1 1   16   13    9 f  126.483   1.9746  158.137   4.2659  164.668   8.7931  156.126   4.8784  128.090   3.4324  124.877   1.9533 3.212990 3.949282 
1 1 1   16   13   10 o   18.901   5.3765   1.9925   2.9600  -3.3240   6.4787   3.3951   3.3277   18.315   8.2823   19.486   6.8578 -1.170193 10.75297 
1 1 1   16   13   11 f   39.547   4.7784   16.051   3.0961   16.397   6.4641   15.947   3.5270   39.291   8.4678   39.804   4.4305 -0.5130424 9.556833 
1 1 1   16   13   12 o   60.589   3.0891   34.252   3.2293   42.416   6.8081   31.883   3.6683   64.817   5.2517   56.361   3.2542 8.456348 6.178245 
1 1 1   16   13   13 o  103.424   3.1125  111.832   4.2799  102.154   11.732  113.317   4.5966  100.483   5.8380  106.365   2.1608 -5.882057 6.225015 
1 1 1   16   13   14 o   89.663   2.4433   75.639   3.7102   90.399   7.9851   71.576   4.1899   94.807   4.2112   84.519   2.4787 10.28877 4.886534 
1 1 1   16   13   15 o  117.077   2.1107  135.636   4.3170  141.250   8.6037  133.747   4.9907  118.594   3.6274  115.561   2.1593 3.032639 4.221447 
1 1 1   16   13   16 o   28.771   5.7870   9.3960   3.5661   4.0416   6.6822   11.528   4.2168   24.425   9.5074   33.116   6.6007 -8.690468 11.57409 
1 1 1   16   13   17 o  149.700   1.7929  223.696   5.1018  228.062   8.7306  221.432   6.2870  150.740   2.8959  148.660   2.1145 2.079773 3.585754 
1 1 1   16   13   18 o   93.909   2.2450   86.319   3.8671   94.219   7.1948   83.109   4.5858   96.778   3.7172   91.039   2.5186 5.738571 4.490067 
1 1 1   16   13   19 o  175.230   1.7578  308.332   5.8810  306.578   9.9075  309.286   7.3077  174.770   2.8344  175.690   2.0797 -0.9201050 3.515558 
1 1 1   16   13   20 o   41.845   4.3978   15.093   3.3059   24.821   6.7588   12.034   3.7903   49.255   6.8610   34.435   5.5036 14.82043 8.795613 
1 1 1   16   13   21 f   89.389   2.4190   80.593   4.1334   79.650   6.9327   81.113   5.1486   88.903   3.8990   89.876   2.8643 -0.9722748 4.838038 
1 1 1   16   13   22 o   52.558   2.9553   27.799   3.0830   28.571   4.6834   27.209   4.0954   53.173   4.4040   51.944   3.9422 1.229179 5.910636 
1 1 1   16   13   23 o   43.749   4.0714   19.583   3.5360   18.983   5.2841   20.071   4.7585   43.082   6.1327   44.416   5.3567 -1.334557 8.142756 
1 1 1   16   13   24 o   84.531   2.3831   72.362   4.0087   76.552   5.5099   67.649   5.8432   87.184   3.1599   81.878   3.5682 5.305519 4.766266 
1 1 1   16   13   25 o   53.474   3.1610   29.226   3.3520   27.797   5.0038   30.389   4.5147   52.216   4.7914   54.732   4.1244 -2.515987 6.322046 
1 1 1   16   13   26 o   68.624   2.6398   47.362   3.6077   44.266   4.8372   51.243   5.4157   66.131   3.6572   71.117   3.8076 -4.985390 5.279536 
1 1 1   16   13   27 o   16.202   5.0653  -0.9808   3.2124  -1.4085   4.9218  -0.6635   4.2401   16.524   7.3540   15.880   6.9676 0.6438408 10.13062 
1 1 1   16   13   28 o   37.603   4.2122   14.637   3.1591   15.613   4.6852   13.823   4.2777   38.725   6.0494   36.481   5.8629 2.243900 8.424323 
1 1 1   16   13   29 o   28.287   5.3060   8.8811   3.0418   9.6067   4.5293   8.2849   4.1054   29.284   7.6501   27.290   7.3547 1.993849 10.61207 
1 1 1   16   13   30 o   25.544   5.3407   6.7661   2.9689   4.4826   3.8634   10.059   4.6395   21.167   7.3951   29.921   7.7075 -8.753338 10.68139 
1 1 1   16   13   31 o   65.775   2.9782   43.881   3.8858   49.571   5.9806   39.724   5.1119   69.369   4.3107   62.181   4.1105 7.187977 5.956358 
1 1 1   16   13   32 o   22.686   5.9294   4.9528   3.5216   5.7135   5.4553   4.4092   4.6110   23.810   8.7399   21.562   8.0154 2.247557 11.85883 
1 1 1   16   13   33 o   43.922   4.7742   22.795   3.7661   13.944   5.6497   29.873   5.0523   34.396   8.2965   53.448   4.7263 -19.05243 9.548354 
1 1 1   16   13   34 o   71.950   3.1678   54.286   4.5411   49.221   6.4367   59.305   6.4076   68.439   4.7025   75.461   4.2457 -7.022270 6.335572 
1 1 1   16   13   35 o   48.090   6.5413   29.875   5.2315   31.671   6.0630   24.641   10.351   54.234   5.5897   41.945   11.828 12.28823 13.08269 
1 1 1   16   13   36 o   57.924   4.9072   37.880   5.1771   38.748   9.4335   37.506   6.1930   56.893   8.2906   58.955   5.2524 -2.061344 9.814311 
1 1 1   16   13   37 o   57.131   5.5378   37.074   6.1541   49.625   10.233   29.963   7.7027   64.121   7.9795   50.141   7.6810 13.98018 11.07565 
1 1 1   16   13   38 o   35.202   11.392   19.035   9.1369   19.035   9.1369  ?   ?    35.202   11.392  ?   ?       ?      ? 
1 1 1   16   13   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   13   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14    0 o   76.852   4.5701   63.643   6.5489   76.275   8.6738   46.893   9.9877   86.752   5.0346   66.952   7.6287 0.000000 0.000000 
1 1 1   16   14    1 o  153.373   1.7443  235.552   5.1281  235.886   8.5800  235.367   6.3963  153.421   2.7962  153.325   2.0859 0.9584045E-01 3.488503 
1 1 1   16   14    2 o   76.583   2.3610   60.395   3.3888   54.155   5.7621   63.694   4.1900   73.433   3.9233   79.732   2.6276 -6.299110 4.721939 
1 1 1   16   14    3 o  100.575   2.2289  101.436   4.4834  101.602   6.3338  101.271   6.3473  100.658   3.1462  100.493   3.1581 0.1652298 4.457812 
1 1 1   16   14    4 o   99.439   2.0836  100.815   3.6098   95.672   7.0568  102.638   4.2011   97.630   3.6140  101.248   2.0746 -3.617744 4.167177 
1 1 1   16   14    5 o   61.386   3.1224   40.786   3.2581   32.289   6.2690   43.931   3.8137   56.571   5.5408   66.200   2.8804 -9.629135 6.244751 
1 1 1   16   14    6 o   21.364   5.1098   4.4106   2.8668  -3.4247   6.0294   6.6994   3.2587   17.484   7.9397   25.243   6.4342 -7.759460 10.21952 
1 1 1   16   14    7 o  175.820   1.8943  311.602   6.2067  304.834   10.934  314.820   7.5391  174.331   3.1359  177.308   2.1260 -2.977097 3.788651 
1 1 1   16   14    8 o  103.406   2.1017  108.658   3.8162  104.224   7.3915  110.270   4.4561  101.878   3.6276  104.934   2.1233 -3.056946 4.203334 
1 1 1   16   14    9 o  102.181   2.5859  103.994   3.9472  106.192   9.6820  103.555   4.3228  102.676   4.7149  101.687   2.1255 0.9887085 5.171830 
1 1 1   16   14   10 o   36.771   4.8219   15.885   2.9463   10.375   5.6784   17.915   3.4466   31.335   8.7368   42.206   4.0830 -10.87166 9.643776 
1 1 1   16   14   11 o  152.623   1.9277  235.683   4.9989  229.473   10.210  237.641   5.7331  151.183   3.3766  154.063   1.8606 -2.879837 3.855341 
1 1 1   16   14   12 o   91.728   2.3486   82.724   3.7034   87.868   7.5958   81.120   4.2417   93.475   4.0630   89.981   2.3570 3.493843 4.697179 
1 1 1   16   14   13 o  108.966   3.0583  111.790   4.2565  129.740   12.974  109.625   4.5059  113.308   5.7250  104.624   2.1534 8.684387 6.116551 
1 1 1   16   14   14 o   26.103   6.0018   5.2967   3.0699   10.337   6.7799   3.9968   3.4431   31.614   9.7544   20.593   6.9955 11.02093 12.00353 
1 1 1   16   14   15 o   73.619   2.7442   55.013   3.5347   53.474   6.9043   55.559   4.1149   72.810   4.7413   74.428   2.7643 -1.617805 5.488333 
1 1 1   16   14   16 o   44.219   4.3168   19.159   3.4563   21.571   6.6106   18.252   4.0546   45.927   7.1969   42.511   4.7689 3.415703 8.633543 
1 1 1   16   14   17 o   55.570   3.6500   29.862   3.4624   33.922   7.2774   28.674   3.9365   57.749   6.3009   53.392   3.6865 4.357605 7.300080 
1 1 1   16   14   18 o   61.251   3.0747   38.911   3.4053   35.258   6.1895   40.497   4.0780   59.012   5.2442   63.489   3.2116 -4.476658 6.149493 
1 1 1   16   14   19 o  139.788   2.0214  195.971   5.0494  196.657   9.6230  195.711   5.9316  139.833   3.4409  139.744   2.1223 0.8908081E-01 4.042772 
1 1 1   16   14   20 o   88.225   2.5566   78.604   3.9640   77.804   7.7250   78.890   4.6184   87.780   4.4002   88.669   2.6043 -0.8886642 5.113148 
1 1 1   16   14   21 o  111.387   2.1086  125.905   4.4961  120.223   7.4487  129.161   5.6393  109.311   3.4072  113.463   2.4851 -4.152954 4.217135 
1 1 1   16   14   22 o   92.671   2.3623   88.192   4.1703   80.341   6.8869   92.737   5.2403   89.249   3.8583   96.093   2.7267 -6.844292 4.724522 
1 1 1   16   14   23 o   51.468   3.3189   28.408   3.1636   22.244   5.2521   31.918   3.9633   46.674   5.6264   56.263   3.5221 -9.589569 6.637895 
1 1 1   16   14   24 o   77.937   2.2720   61.232   3.5379   57.613   4.9598   64.981   5.0481   75.579   3.2812   80.294   3.1435 -4.715355 4.544003 
1 1 1   16   14   25 o   55.007   2.9333   30.712   3.2250   29.236   4.5204   32.243   4.6023   53.648   4.2130   56.366   4.0825 -2.718140 5.866578 
1 1 1   16   14   26 o   30.332   5.3600   9.4680   3.2494   13.900   5.2159   6.6566   4.1540   35.705   7.5381   24.959   7.6219 10.74546 10.71992 
1 1 1   16   14   27 o   24.702   5.5152   6.5028   3.0531   6.0101   4.4051   6.9583   4.2354   24.017   7.9126   25.388   7.6850 -1.371517 11.03032 
1 1 1   16   14   28 o   22.716   5.0648   4.3471   2.9685   9.7050   4.4021  -0.1213   4.0201   29.571   7.4431   15.860   6.8710 13.71127 10.12969 
1 1 1   16   14   29 o   27.445   5.4088   8.3653   3.1781   10.938   4.4843   5.7692   4.5049   31.381   7.2797   23.509   8.0017 7.872086 10.81765 
1 1 1   16   14   30 o   63.062   2.8035   40.764   3.5324   40.903   4.8952   40.613   5.1025   63.209   3.8722   62.914   4.0551 0.2950363 5.606940 
1 1 1   16   14   31 o   46.621   3.6239   22.455   3.3345   17.889   4.5214   27.899   4.9373   41.336   5.4690   51.905   4.7561 -10.56915 7.247794 
1 1 1   16   14   32 o   21.381   6.2603  -0.6433   3.8925   9.6243   8.2612  -3.5733   4.4131   29.018   10.740   13.744   6.4352 15.27354 12.52057 
1 1 1   16   14   33 o   38.683   6.2877   18.554   4.1446   16.272   9.0002   19.169   4.6691   34.970   11.306   42.396   5.5065 -7.426338 12.57536 
1 1 1   16   14   34 o   35.810   5.4440   15.184   3.9020   9.9118   5.5603   20.300   5.4773   28.549   8.8386   43.071   6.3584 -14.52220 10.88805 
1 1 1   16   14   35 o   16.155   5.5473  -8.4973   5.3077 -11.1397   9.2452  -7.1982   6.4825   17.208   8.3793   15.102   7.2716 2.106287 11.09454 
1 1 1   16   14   36 o   37.941   11.665   21.558   9.7071   21.558   9.7071  ?   ?    37.941   11.665  ?   ?       ?      ? 
1 1 1   16   14   37 o   21.998   9.8769   2.3142   9.0535   2.3142   9.0535  ?   ?    21.998   9.8769  ?   ?       ?      ? 
1 1 1   16   14   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15    0 f   66.144   4.7098   43.485   5.9098   38.694   7.3115   52.513   10.037   61.151   6.0881   71.137   7.1877 0.000000 0.000000 
1 1 1   16   15    1 o   50.770   2.7871   25.763   2.8212   28.761   4.1455   23.178   3.8503   53.510   3.8736   48.029   4.0084 5.481392 5.574203 
1 1 1   16   15    2 o   49.914   3.6926   25.107   3.6420   25.181   5.6035   25.053   4.7922   49.946   5.6096   49.881   4.8035 0.6461716E-01 7.385205 
1 1 1   16   15    3 o   79.735   2.2645   62.916   3.4726   66.853   5.8455   60.769   4.3168   81.606   3.5815   77.864   2.7720 3.741928 4.528974 
1 1 1   16   15    4 o  182.626   1.8711  336.549   6.2690  328.402   11.354  340.122   7.5192  180.945   3.1373  184.306   2.0399 -3.360992 3.742144 
1 1 1   16   15    5 o   34.409   5.1332   12.937   3.0329   10.797   6.1055   13.638   3.4945   32.019   9.1024   36.800   4.7481 -4.780609 10.26632 
1 1 1   16   15    6 o  132.422   1.8398  175.586   4.3675  176.070   8.2816  175.400   5.1405  132.485   3.1255  132.359   1.9419 0.1258850 3.679624 
1 1 1   16   15    7 o  160.619   1.7872  255.363   5.0498  265.185   9.9514  251.958   5.8604  162.595   3.0602  158.643   1.8470 3.952316 3.574393 
1 1 1   16   15    8 o  119.729   1.9622  147.463   4.1342  135.787   7.8947  151.875   4.8528  116.302   3.3940  123.157   1.9702 -6.855278 3.924424 
1 1 1   16   15    9 o   55.604   3.2969   27.371   3.1418   38.851   6.8571   24.321   3.5346   62.002   5.5297   49.206   3.5917 12.79632 6.593749 
1 1 1   16   15   10 o   85.719   2.4278   71.758   3.5127   77.580   7.4292   70.081   3.9865   87.807   4.2304   83.632   2.3834 4.174774 4.855623 
1 1 1   16   15   11 o   84.266   2.3847   72.375   3.4990   69.033   6.8540   73.554   4.0692   82.850   4.1364   85.683   2.3746 -2.833084 4.769498 
1 1 1   16   15   12 o   82.589   2.6950   70.454   3.8847   64.533   7.4987   72.626   4.5416   80.053   4.6836   85.124   2.6676 -5.071136 5.390007 
1 1 1   16   15   13 o   70.315   4.0023   51.970   3.6168   47.366   10.291   52.618   3.8632   68.178   7.5475   72.452   2.6660 -4.274750 8.004554 
1 1 1   16   15   14 o  124.190   2.1380  155.604   4.6427  153.092   9.1097  156.485   5.3961  123.400   3.6911  124.979   2.1588 -1.579399 4.276072 
1 1 1   16   15   15 o   78.227   2.6206   60.351   3.6582   64.258   7.0862   58.932   4.2714   79.817   4.4390   76.637   2.7868 3.180634 5.241279 
1 1 1   16   15   16 o   76.113   2.7948   60.756   3.7166   53.227   7.0702   63.630   4.3689   72.586   4.8702   79.639   2.7429 -7.053444 5.589508 
1 1 1   16   15   17 o  152.326   1.9610  235.169   5.1621  228.170   10.273  237.534   5.9707  150.660   3.4092  153.991   1.9387 -3.331436 3.921904 
1 1 1   16   15   18 o  122.011   2.1455  148.928   4.6629  150.848   8.9525  148.213   5.4623  122.426   3.6563  121.595   2.2461 0.8311691 4.291084 
1 1 1   16   15   19 o   17.387   5.0882  -1.2215   3.5139 -13.7828   6.5391   3.8783   4.1665   13.626   6.7106   21.148   7.6502 -7.522458 10.17633 
1 1 1   16   15   20 o   80.707   2.5864   67.323   3.9523   59.854   6.5622   71.575   4.9511   77.001   4.2611   84.412   2.9327 -7.411484 5.172763 
1 1 1   16   15   21 o  122.478   1.9695  154.392   4.4841  140.226   7.7726  161.459   5.4897  118.057   3.2919  126.899   2.1630 -8.842415 3.938929 
1 1 1   16   15   22 o   33.841   5.1229   11.862   3.1363   13.220   5.7733   11.293   3.7356   34.921   8.3641   32.762   5.9177 2.158306 10.24582 
1 1 1   16   15   23 o   28.284   6.0280   4.9788   3.4037   16.498   7.4891   1.9799   3.8212   38.543   9.7125   18.025   7.1425 20.51813 12.05603 
1 1 1   16   15   24 f   38.351   4.0713   14.185   2.9416   20.774   4.9939   10.684   3.6401   44.978   5.5514   31.723   5.9567 13.25539 8.142545 
1 1 1   16   15   25 o   33.909   4.5455   12.848   3.0299   4.7977   4.2459   21.202   4.3251   22.245   7.7542   45.573   4.7452 -23.32866 9.090954 
1 1 1   16   15   26 o   18.026   4.8861   0.3490   2.8901   5.7003   4.2445  -4.2765   3.9462   23.485   7.7670   12.566   5.9302 10.91881 9.772119 
1 1 1   16   15   27 o   47.509   3.2639   23.374   3.0638   19.944   4.4298   26.519   4.2421   44.025   5.0311   50.993   4.1594 -6.968918 6.527821 
1 1 1   16   15   28 o   35.246   4.5231   13.679   3.0518   10.090   4.4166   16.958   4.2217   30.075   7.3864   40.418   5.2226 -10.34240 9.046267 
1 1 1   16   15   29 o   38.765   4.1863   15.919   3.1268   12.741   4.2883   19.526   4.5689   34.195   6.5048   43.335   5.2716 -9.140007 8.372692 
1 1 1   16   15   30 o   39.753   4.4069   17.650   3.2293   24.257   4.5471   10.926   4.5869   48.393   4.6981   31.113   7.4573 17.28078 8.813789 
1 1 1   16   15   31 o   32.781   4.9267   12.054   3.2107   15.956   4.5152   8.0627   4.5664   38.871   5.8080   26.691   7.9597 12.17955 9.853362 
1 1 1   16   15   32 o   33.277   5.4091   13.059   3.5007   11.121   5.4659   14.406   4.5583   30.582   8.5864   35.972   6.5807 -5.390196 10.81817 
1 1 1   16   15   33 o   51.302   3.7874   28.343   3.7911   26.444   5.9170   29.665   4.9376   49.436   5.9846   53.168   4.6434 -3.732445 7.574740 
1 1 1   16   15   34 o   22.902   6.9290   3.0692   5.4000   5.7752   9.1708   1.6331   6.6809   25.368   10.659   20.436   8.8555 4.932598 13.85794 
1 1 1   16   15   35 o   38.329   7.3749   19.956   5.6969   19.650   9.5264   20.125   7.1079   36.735   11.607   39.922   9.1012 -3.187298 14.74975 
1 1 1   16   15   36 o   24.097   10.192   5.9983   8.4748   5.9983   8.4748  ?   ?    24.097   10.192  ?   ?       ?      ? 
1 1 1   16   15   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16    0 o   24.667   8.5983   6.4616   4.5741   3.7337   5.2213   15.464   9.4850   16.874   9.7479   32.460   14.167 0.000000 0.000000 
1 1 1   16   16    1 o  225.054   1.8779  505.277   8.3143  520.450   13.075  494.977   10.773  227.835   2.8694  222.273   2.4234 5.562088 3.755822 
1 1 1   16   16    2 o  115.166   1.8615  131.171   4.0698  138.455   7.0407  127.515   4.9875  117.498   2.9961  112.834   2.2101 4.663544 3.723062 
1 1 1   16   16    3 o  236.870   1.7065  559.877   7.5870  568.664   13.309  555.647   9.2345  238.166   2.7940  235.575   1.9600 2.590622 3.412951 
1 1 1   16   16    4 o   66.616   2.9557   43.569   3.4368   46.826   6.9064   42.496   3.9623   68.143   5.0676   65.090   3.0437 3.052322 5.911427 
1 1 1   16   16    5 o  180.889   1.8242  330.172   5.7870  323.273   11.292  332.629   6.7393  179.501   3.1455  182.277   1.8486 -2.776031 3.648470 
1 1 1   16   16    6 o   83.671   2.4124   69.299   3.4652   72.222   7.0890   68.381   3.9722   84.730   4.1832   82.611   2.4041 2.119156 4.824861 
1 1 1   16   16    7 o   82.882   2.3079   69.758   3.3841   67.203   6.4851   70.714   3.9670   81.754   3.9662   84.011   2.3610 -2.256027 4.615769 
1 1 1   16   16    8 f   50.846   3.1882   23.864   2.8878   30.929   5.8369   21.575   3.3230   55.346   5.2730   46.345   3.5851 9.001820 6.376333 
1 1 1   16   16    9 o   71.967   2.7673   52.400   3.3985   51.410   6.9075   52.716   3.9037   71.418   4.8360   72.517   2.6916 -1.099281 5.534553 
1 1 1   16   16   10 o   91.069   2.2809   83.088   3.6020   83.468   7.1952   82.960   4.1609   91.131   3.9477   91.006   2.2860 0.1256332 4.561854 
1 1 1   16   16   11 o  116.088   2.0922  136.553   4.1226  132.461   8.4238  137.841   4.7275  114.845   3.6674  117.330   2.0146 -2.484657 4.184351 
1 1 1   16   16   12 o  162.722   2.3188  267.469   5.8720  263.087   13.548  268.482   6.5159  161.704   4.1891  163.741   1.9897 -2.037125 4.637651 
1 1 1   16   16   13 o  132.754   2.9440  177.287   5.2315  177.753   14.571  177.219   5.6053  132.506   5.4981  133.003   2.1072 -0.4966278 5.888076 
1 1 1   16   16   14 o   87.653   2.5668   75.740   3.7008   79.998   8.0684   74.606   4.1647   89.042   4.5307   86.264   2.4139 2.777405 5.133605 
1 1 1   16   16   15 o  110.868   2.1828  124.994   4.0996  120.452   8.3841  126.422   4.6998  109.404   3.8317  112.331   2.0919 -2.926964 4.365563 
1 1 1   16   16   16 o   52.613   3.8197   28.741   3.4510   26.659   6.8365   29.453   3.9977   51.120   6.6867   54.105   3.6944 -2.984333 7.639390 
1 1 1   16   16   17 o  170.274   2.1683  291.611   7.2441  289.346   11.384  293.152   9.3907  169.642   3.3554  170.906   2.7473 -1.263962 4.336619 
1 1 1   16   16   18 f   82.706   3.0026   71.128   4.8121   56.829   7.2565   82.352   6.4291   74.948   4.8410   90.464   3.5534 -15.51532 6.005170 
1 1 1   16   16   19 o  130.800   2.1110  174.321   5.1336  165.120   9.0020  178.756   6.2494  128.090   3.5139  133.510   2.3404 -5.420380 4.222009 
1 1 1   16   16   20 o   81.458   2.4695   65.280   3.5828   70.171   6.9761   63.528   4.1755   83.364   4.1841   79.553   2.6244 3.811462 4.939053 
1 1 1   16   16   21 o   76.781   2.6281   60.402   3.6530   57.193   6.7079   61.755   4.3555   75.165   4.4621   78.398   2.7778 -3.232971 5.256155 
1 1 1   16   16   22 o  104.242   2.4803  111.087   4.3415  106.912   8.9791  112.361   4.9598  102.693   4.3719  105.791   2.3442 -3.098389 4.960658 
1 1 1   16   16   23 o   50.750   6.4526   28.481   3.6444   27.305   12.034   28.600   3.8240   48.311   12.394   53.189   3.5947 -4.878132 12.90513 
1 1 1   16   16   24 o  110.853   2.0355  120.729   4.0799  131.031   7.7669  116.802   4.7947  113.872   3.4104  107.834   2.2232 6.037621 4.071007 
1 1 1   16   16   25 o   39.589   4.7269   18.231   3.2460   12.720   5.6509   20.945   3.9654   33.847   8.3812   45.330   4.3739 -11.48364 9.453834 
1 1 1   16   16   26 o   72.704   2.1369   52.920   3.0780   56.668   4.7487   50.206   4.0420   74.868   3.1714   70.540   2.8650 4.327591 4.273882 
1 1 1   16   16   27 o   77.859   2.1893   61.427   3.4014   56.260   4.7761   66.744   4.8452   74.500   3.2054   81.219   2.9828 -6.718552 4.378546 
1 1 1   16   16   28 o   52.781   3.1557   28.498   3.3218   27.069   4.4958   30.216   4.9294   51.357   4.3771   54.205   4.5471 -2.848072 6.311481 
1 1 1   16   16   29 o   24.326   5.5101   6.5037   3.0277   6.3491   4.2270   6.6667   4.3390   24.071   7.7445   24.581   7.8402 -0.5099735 11.02025 
1 1 1   16   16   30 o   13.794   4.5071  -3.9117   2.9717  -6.7783   3.9779  -0.2914   4.4703   11.188   5.4565   16.399   7.1752 -5.211104 9.014241 
1 1 1   16   16   31 o   30.315   5.4048   10.552   3.2746   10.520   4.7705   10.580   4.5031   30.195   7.8339   30.435   7.4483 -0.2397327 10.80962 
1 1 1   16   16   32 o   20.697   6.3125   1.8594   3.9795   3.0158   8.7936   1.5616   4.4626   23.562   10.184   17.833   7.4615 5.729033 12.62505 
1 1 1   16   16   33 o   23.855   6.6860   5.7170   4.6133   0.6162   9.7108   7.2037   5.2427   22.738   10.219   24.972   8.6250 -2.233761 13.37199 
1 1 1   16   16   34 o   25.840   6.9352   7.3674   4.4819   9.0623   8.9617   6.8021   5.1757   27.479   10.923   24.202   8.5490 3.277119 13.87049 
1 1 1   16   16   35 o   14.329   7.1368 -16.2543   8.1630 -16.2543   8.1630  ?   ?    14.329   7.1368  ?   ?       ?      ? 
1 1 1   16   16   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17    0 o  239.226   2.8383  579.931   11.800  585.805   13.693  562.982   23.260  241.819   2.8322  236.632   4.9195 0.000000 0.000000 
1 1 1   16   17    1 o  127.460   1.9800  162.859   4.9161  163.062   7.9065  162.732   6.2770  127.486   3.1009  127.434   2.4628 0.5189514E-01 3.959975 
1 1 1   16   17    2 o  140.561   1.5794  196.775   4.3734  204.335   6.8583  191.594   5.6775  142.804   2.4013  138.317   2.0523 4.487061 3.158860 
1 1 1   16   17    3 o  109.656   2.0312  121.190   3.9281  119.302   7.6082  121.876   4.5868  108.996   3.4901  110.315   2.0789 -1.318855 4.062387 
1 1 1   16   17    4 o   93.094   2.2457   88.347   3.8346   83.467   6.8868   90.540   4.6164   91.134   3.7784   95.055   2.4283 -3.921478 4.491439 
1 1 1   16   17    5 o   54.212   3.3293   30.448   3.0813   28.004   6.1496   31.268   3.5605   52.606   5.8450   55.819   3.1894 -3.212364 6.658504 
1 1 1   16   17    6 o   50.936   3.5329   24.922   3.0368   28.532   6.5039   23.916   3.4341   53.072   6.1274   48.800   3.5186 4.272491 7.065790 
1 1 1   16   17    7 o   57.709   3.2404   33.038   3.0525   34.412   6.7006   32.678   3.4289   58.340   5.7427   57.078   3.0037 1.261562 6.480828 
1 1 1   16   17    8 o   60.530   3.0022   37.371   3.1490   35.807   6.2180   37.910   3.6519   59.577   5.2185   61.483   2.9699 -1.906155 6.004377 
1 1 1   16   17    9 o   71.381   2.7062   48.530   3.2825   56.307   6.9850   46.326   3.7187   74.779   4.6704   67.982   2.7350 6.796906 5.412300 
1 1 1   16   17   10 o   49.356   3.5872   24.106   3.1874   25.642   6.0827   23.524   3.7424   50.331   6.0427   48.381   3.8677 1.949997 7.174479 
1 1 1   16   17   11 o   58.774   3.5476   37.821   3.4443   29.559   6.8712   40.594   3.9806   53.953   6.3677   63.595   3.1296 -9.642010 7.095252 
1 1 1   16   17   12 o   91.251   2.4529   81.257   3.8261   88.440   7.9563   79.096   4.3638   93.680   4.2465   88.821   2.4565 4.859497 4.905822 
1 1 1   16   17   13 o   41.226   6.6266   17.238   3.8991   18.667   10.828   17.025   4.1795   41.421   12.236   41.030   5.0933 0.3916359 13.25327 
1 1 1   16   17   14 o   63.242   3.8206   40.426   3.9354   40.629   8.5773   40.372   4.4291   63.113   6.7952   63.372   3.4945 -0.2589073 7.641122 
1 1 1   16   17   15 o   76.452   2.9021   57.552   4.2618   63.662   7.2512   54.327   5.2676   79.412   4.5655   73.492   3.5838 5.920235 5.804118 
1 1 1   16   17   16 o  130.981   2.1892  160.794   5.2802  202.301   10.022  144.845   6.2124  141.805   3.5337  120.157   2.5851 21.64772 4.378333 
1 1 1   16   17   17 o   24.639   6.0689   4.7833   3.1541   8.2192   6.8201   3.8485   3.5574   28.884   9.8455   20.393   7.0988 8.491032 12.13783 
1 1 1   16   17   18 o   58.409   3.4056   33.587   3.2547   36.186   7.1721   32.913   3.6524   59.598   6.0170   57.219   3.1916 2.379261 6.811115 
1 1 1   16   17   19 f   89.482   2.4437   81.897   3.6707   78.193   7.5830   83.030   4.1949   87.977   4.3097   90.988   2.3052 -3.010414 4.887438 
1 1 1   16   17   20 f   39.172   4.5109   15.037   2.9460   17.852   6.1771   14.208   3.3517   40.879   7.8348   37.466   4.4730 3.412479 9.021744 
1 1 1   16   17   21 o   21.714   4.9613   4.6776   3.1225 -11.0562   7.3166   8.1813   3.4527   15.744   7.6122   27.684   6.3651 -11.93981 9.922701 
1 1 1   16   17   22 o   71.170   2.7990   51.384   3.9002   50.920   6.1636   51.695   5.0369   70.807   4.3524   71.534   3.5206 -0.7273560 5.598049 
1 1 1   16   17   23 o   35.969   5.9381   14.108   3.7706   13.470   7.7401   14.306   4.3175   34.670   10.368   37.268   5.7925 -2.598816 11.87611 
1 1 1   16   17   24 o   49.371   3.8041   23.749   3.6558   31.841   6.0498   19.095   4.5882   55.634   5.4372   43.108   5.3217 12.52521 7.608106 
1 1 1   16   17   25 o   69.665   2.9860   49.349   4.1552   51.678   6.0654   47.290   5.7039   71.199   4.2594   68.131   4.1859 3.067642 5.972010 
1 1 1   16   17   26 o   40.968   4.4309   19.821   3.0198   13.493   5.4373   22.643   3.6314   34.780   7.9816   47.156   3.8504 -12.37646 8.861789 
1 1 1   16   17   27 o   21.735   4.8293   3.8012   2.6487   9.0400   4.1184   0.1056   3.4590   28.516   7.2124   14.954   6.4242 13.56126 9.658628 
1 1 1   16   17   28 o   26.553   5.2618   7.8805   2.9053   7.9701   4.0659   7.7871   4.1530   26.708   7.3738   26.398   7.5081 0.3101902 10.52351 
1 1 1   16   17   29 o   18.162   5.1924   1.8791   2.9750   0.4866   4.2713   3.1911   4.1461   16.755   7.1661   19.570   7.5161 -2.815878 10.38481 
1 1 1   16   17   30 o   57.987   2.7730   34.506   3.2158   34.970   4.5739   34.052   4.5222   58.374   3.9177   57.600   3.9255 0.7744827 5.546043 
1 1 1   16   17   31 o   45.737   5.3740   20.519   3.8763   29.664   9.0385   18.457   4.2909   49.630   9.4460   41.843   5.1274 7.787437 10.74791 
1 1 1   16   17   32 o   54.398   5.3220   34.035   4.7123   32.485   9.4413   34.550   5.4381   51.481   9.5282   57.315   4.7441 -5.834290 10.64391 
1 1 1   16   17   33 o   40.046   11.784   22.430   10.063   22.430   10.063  ?   ?    40.046   11.784  ?   ?       ?      ? 
1 1 1   16   17   34 o   24.987   10.607   6.0058   9.2354   6.0058   9.2354  ?   ?    24.987   10.607  ?   ?       ?      ? 
1 1 1   16   17   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18    0 o  106.775   3.0827  112.849   5.7164  110.726   6.5974  119.245   11.451  104.996   3.1480  108.554   5.3011 0.000000 0.000000 
1 1 1   16   18    1 o   25.130   5.5093   6.4404   3.0536   6.1753   4.4165   6.6831   4.2267   24.792   7.9102   25.468   7.6706 -0.6766815 11.01857 
1 1 1   16   18    2 o  112.478   1.9776  127.529   4.1348  124.999   7.3210  128.715   5.0104  111.598   3.2801  113.358   2.2100 -1.759895 3.955106 
1 1 1   16   18    3 o   79.463   2.3380   59.662   3.2962   71.511   6.6131   55.745   3.8021   84.346   3.9202   74.581   2.5490 9.765518 4.676080 
1 1 1   16   18    4 o   63.528   2.8851   39.851   3.1447   42.010   6.4546   39.180   3.6010   64.548   4.9998   62.508   2.8804 2.040401 5.770188 
1 1 1   16   18    5 o  113.059   2.0512  130.755   4.1677  122.220   7.7272  134.256   4.9494  110.334   3.5017  115.783   2.1373 -5.448967 4.102463 
1 1 1   16   18    6 o   31.021   5.1322   10.931   2.8987   7.3228   5.7741   12.147   3.3516   27.319   9.0590   34.724   4.8261 -7.405254 10.26436 
1 1 1   16   18    7 o  148.217   1.8477  222.528   4.7923  215.265   9.3535  225.113   5.5803  146.480   3.1928  149.954   1.8607 -3.474442 3.695375 
1 1 1   16   18    8 o  115.326   2.0123  125.643   3.9111  147.938   8.4524  119.569   4.4119  121.381   3.4818  109.272   2.0188 12.10881 4.024693 
1 1 1   16   18    9 o  179.406   1.9004  324.723   6.1084  318.254   11.526  327.250   7.2031  178.047   3.2368  180.766   1.9924 -2.719009 3.800883 
1 1 1   16   18   10 o   39.822   4.2459   13.994   3.0827   21.686   6.0993   11.355   3.5726   46.146   6.6086   33.498   5.3326 12.64842 8.491780 
1 1 1   16   18   11 o  117.899   2.0691  138.912   4.5072  141.125   8.1414  137.934   5.4123  118.490   3.4355  117.309   2.3069 1.181038 4.138124 
1 1 1   16   18   12 o   89.830   2.5382   81.578   4.3633   79.626   7.2769   82.673   5.4521   88.912   4.0922   90.748   3.0040 -1.835907 5.076396 
1 1 1   16   18   13 o   75.297   4.0310   54.642   3.9212   61.381   11.676   53.785   4.1630   77.385   7.5441   73.209   2.8432 4.176338 8.062083 
1 1 1   16   18   14 o  100.200   2.2946  102.143   3.9981   98.340   7.8645  103.469   4.6429   98.803   3.9799  101.596   2.2850 -2.793388 4.589183 
1 1 1   16   18   15 o   94.466   2.3551   90.467   3.8791   88.188   7.6235   91.263   4.5061   93.531   4.0754   95.402   2.3616 -1.871613 4.710229 
1 1 1   16   18   16 o   64.324   3.3901   43.977   3.7015   37.754   7.3004   46.130   4.2944   60.899   5.9939   67.749   3.1693 -6.850578 6.780241 
1 1 1   16   18   17 o   27.814   5.8923   6.5100   2.9036   11.542   6.8498   5.4077   3.2059   32.863   9.7382   22.765   6.6365 10.09747 11.78456 
1 1 1   16   18   18 o  100.431   2.2944  101.298   4.1444  101.801   7.8166  101.101   4.8880  100.477   3.8898  100.385   2.4346 0.9233093E-01 4.588853 
1 1 1   16   18   19 o   27.845   6.6832   5.7771   3.3134   11.914   9.0070   4.8166   3.5633   33.788   11.314   21.902   7.1165 11.88584 13.36635 
1 1 1   16   18   20 o   92.766   2.4622   87.045   4.0645   86.189   7.7664   87.368   4.7699   92.272   4.2084   93.260   2.5573 -0.9872742 4.924496 
1 1 1   16   18   21 o   55.554   3.3931   29.299   3.3263   36.111   6.7570   27.121   3.8213   59.316   5.6958   51.792   3.6891 7.524166 6.786116 
1 1 1   16   18   22 o  148.764   1.8893  221.453   5.3983  227.209   9.0410  218.264   6.7296  150.131   3.0111  147.396   2.2828 2.734283 3.778579 
1 1 1   16   18   23 o   22.457   6.1337   2.2864   3.0224   8.3481   7.6799   1.1755   3.2877   28.912   10.394   16.001   6.5164 12.91093 12.26737 
1 1 1   16   18   24 o   38.242   4.5127   16.156   2.9170   14.071   5.5595   16.948   3.4266   35.695   7.9886   40.790   4.2003 -5.095139 9.025495 
1 1 1   16   18   25 o   70.701   2.6126   51.198   3.4453   49.586   6.0319   51.979   4.1974   69.661   4.3295   71.740   2.9254 -2.078735 5.225147 
1 1 1   16   18   26 o   54.330   3.2440   31.782   3.0831   27.330   5.7929   33.541   3.6417   51.146   5.6630   57.514   3.1659 -6.367149 6.487913 
1 1 1   16   18   27 o   64.179   3.1542   41.844   3.9973   45.449   6.2614   39.363   5.1933   66.381   4.7162   61.976   4.1897 4.404667 6.308471 
1 1 1   16   18   28 o   33.653   4.8888   12.616   3.2192   14.518   4.3960   10.416   4.7271   37.053   5.9320   30.252   7.7724 6.800903 9.777504 
1 1 1   16   18   29 o   74.864   2.2699   56.962   3.3873   57.138   5.0010   56.812   4.6041   74.921   3.3375   74.806   3.0774 0.1155472 4.539749 
1 1 1   16   18   30 o   39.362   5.1613   15.924   3.8408   23.198   6.6551   12.291   4.7031   45.883   7.2522   32.842   7.3458 13.04123 10.32255 
1 1 1   16   18   31 o   51.672   5.6380   30.061   4.5164   31.650   9.9053   29.643   5.0746   50.237   10.214   53.107   4.7777 -2.870022 11.27593 
1 1 1   16   18   32 o   26.134   7.4721   4.3353   6.5930  -3.7315   8.8671   14.309   9.8595   19.782   9.2127   32.486   11.767 -12.70360 14.94419 
1 1 1   16   18   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19    0 o  303.604   3.0757  939.556   16.522  956.888   19.401  893.797   31.523  309.046   3.1395  298.162   5.2899 0.000000 0.000000 
1 1 1   16   19    1 o  127.003   1.7670  161.611   4.4878  158.363   6.3242  164.905   6.3694  125.716   2.5153  128.290   2.4824 -2.573502 3.533972 
1 1 1   16   19    2 o  169.649   1.7980  290.903   5.8319  279.702   9.7100  297.224   7.2940  167.018   2.9069  172.279   2.1169 -5.260712 3.595990 
1 1 1   16   19    3 o   48.949   3.7035   25.338   3.0922   21.898   6.0711   26.543   3.5932   46.478   6.5311   51.419   3.4940 -4.940670 7.406952 
1 1 1   16   19    4 o   33.340   5.0508   11.455   2.9747   11.606   5.8242   11.402   3.4600   33.059   8.6929   33.621   5.1456 -0.5619125 10.10164 
1 1 1   16   19    5 o  105.432   2.1192  112.960   4.0324  108.080   7.4707  114.966   4.7901  103.732   3.6010  107.131   2.2356 -3.398590 4.238499 
1 1 1   16   19    6 o   85.438   2.3929   70.674   3.5439   78.609   7.2549   68.187   4.0614   88.391   4.1039   82.484   2.4619 5.906723 4.785722 
1 1 1   16   19    7 o   27.658   5.3865   6.6119   2.9911   12.728   5.4960   4.0379   3.5654   34.562   8.0864   20.754   7.1181 13.80745 10.77297 
1 1 1   16   19    8 o   79.282   2.5412   61.151   3.6675   68.163   6.9450   58.440   4.3188   82.248   4.2220   76.315   2.8296 5.932968 5.082482 
1 1 1   16   19    9 o   50.975   3.7599   24.836   3.2527   29.150   6.9436   23.623   3.6816   53.499   6.4895   48.450   3.7994 5.048641 7.519873 
1 1 1   16   19   10 o   57.307   3.3066   31.447   3.6076   38.744   6.3731   28.007   4.3763   61.889   5.1488   52.725   4.1501 9.164646 6.613125 
1 1 1   16   19   11 o   68.121   2.9947   47.004   3.4222   46.322   7.1327   47.208   3.9004   67.653   5.2715   68.588   2.8434 -0.9347992 5.989473 
1 1 1   16   19   12 o  136.419   1.9848  186.757   4.5983  186.783   9.4610  186.749   5.2616  136.297   3.4707  136.541   1.9267 -0.2439270 3.969663 
1 1 1   16   19   13 o   85.338   3.5435   70.776   3.6963   77.492   11.659   70.025   3.8973   87.103   6.6925   83.573   2.3317 3.529915 7.087029 
1 1 1   16   19   14 o  163.016   2.0473  266.124   6.3322  269.114   10.855  264.582   7.7960  163.604   3.3176  162.429   2.3998 1.174271 4.094569 
1 1 1   16   19   15 o   75.282   2.8849   59.404   4.0250   50.757   6.8827   63.898   4.9619   70.823   4.8591   79.741   3.1113 -8.918587 5.769800 
1 1 1   16   19   16 o   63.911   3.0215   41.663   3.4342   40.296   6.5269   42.187   4.0385   63.036   5.1771   64.786   3.1168 -1.750031 6.042939 
1 1 1   16   19   17 o   29.392   5.8109   9.7063   3.0370   5.0273   8.0904   10.474   3.2766   26.653   10.443   32.130   5.0989 -5.477081 11.62175 
1 1 1   16   19   18 o  139.831   1.9695  198.301   4.6530  192.990   9.5755  199.942   5.3238  138.414   3.4590  141.247   1.8846 -2.833267 3.939092 
1 1 1   16   19   19 o   70.976   2.7511   48.535   3.2206   55.193   7.1104   46.816   3.6124   73.696   4.8241   68.256   2.6462 5.440247 5.502249 
1 1 1   16   19   20 o   36.827   5.1894   14.512   2.8210   14.191   6.9557   14.575   3.0863   35.730   9.5480   37.924   4.0690 -2.193996 10.37890 
1 1 1   16   19   21 o   68.824   2.9672   50.969   3.2095   43.428   7.0119   52.968   3.6098   65.068   5.3882   72.580   2.4867 -7.512611 5.934343 
1 1 1   16   19   22 o  120.813   2.1194  150.836   4.1729  140.850   8.9249  153.630   4.7207  117.890   3.7853  123.736   1.9076 -5.846542 4.238779 
1 1 1   16   19   23 o   53.731   3.8471   31.152   3.0988   27.597   7.2356   31.951   3.4292   51.210   7.0646   56.252   3.0481 -5.041233 7.694123 
1 1 1   16   19   24 o   89.454   2.1623   81.841   3.4722   78.608   6.4878   83.139   4.1104   87.989   3.6867   90.919   2.2605 -2.929977 4.324563 
1 1 1   16   19   25 o   33.589   4.7760   15.740   2.8931   4.8112   5.5447   19.829   3.3913   23.095   8.7434   44.083   3.8465 -20.98771 9.552073 
1 1 1   16   19   26 o   81.353   2.4718   66.992   3.9497   68.909   6.2372   65.709   5.1033   82.200   3.7939   80.506   3.1695 1.694595 4.943686 
1 1 1   16   19   27 f   71.868   2.7525   51.532   3.8331   58.478   6.4074   47.661   4.7834   75.375   4.2504   68.362   3.4986 7.013298 5.505079 
1 1 1   16   19   28 o   44.734   3.8559   21.768   3.0330   19.064   5.6637   22.855   3.5914   42.195   6.7114   47.274   3.7985 -5.079292 7.711798 
1 1 1   16   19   29 f   18.199   5.2643   0.9980   2.9084   4.6263   5.2142  -0.6406   3.5041   22.222   8.4595   14.175   6.2681 8.047216 10.52859 
1 1 1   16   19   30 o   28.185   7.2922   9.5252   5.2958   10.705   6.2993   6.6817   9.7799   29.612   9.4469   26.758   11.111 2.853479 14.58435 
1 1 1   16   19   31 o   32.705   7.6631   13.549   5.9772   18.905   8.9566   9.2486   8.0257   37.542   11.138   27.867   10.528 9.674589 15.32621 
1 1 1   16   19   32 o   17.138   8.1992   0.0000   0.0000  ?   ?   -7.0962   7.9198  ?   ?    17.138   8.1992      ?      ? 
1 1 1   16   19   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   19   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20    0 o   82.062   3.8872   70.572   5.6905   73.406   6.8104   64.016   10.358   85.266   4.0126   78.857   6.6589 0.000000 0.000000 
1 1 1   16   20    1 o   23.261   5.7177   4.8675   3.3003   3.3357   4.5840   6.5160   4.7554   21.038   7.9542   25.485   8.2158 -4.446415 11.43544 
1 1 1   16   20    2 o  139.188   2.2115  193.808   5.8904  196.763   9.9252  192.202   7.3186  139.929   3.5465  138.448   2.6431 1.480606 4.423081 
1 1 1   16   20    3 o  115.193   2.0528  131.945   4.3732  136.295   7.9183  130.036   5.2458  116.475   3.3992  113.912   2.3026 2.562866 4.105623 
1 1 1   16   20    4 f  109.906   2.3780   0.0000   0.0000  ?   ?   121.078   5.2272  ?   ?   109.906   2.3780      ?      ? 
1 1 1   16   20    5 o   97.124   2.2988   93.461   4.2240   98.742   7.3597   90.867   5.1581   99.074   3.7142   95.173   2.7098 3.900734 4.597692 
1 1 1   16   20    6 o  117.354   2.0442  138.652   4.3065  137.248   8.1192  139.202   5.0799  116.844   3.4744  117.864   2.1550 -1.019829 4.088447 
1 1 1   16   20    7 o   43.992   3.9517   18.181   3.1548   23.107   6.1546   16.426   3.6743   47.637   6.4599   40.347   4.5534 7.290333 7.903367 
1 1 1   16   20    8 o  113.557   2.0338  128.996   3.9714  130.232   8.0424  128.597   4.5671  113.812   3.5332  113.301   2.0155 0.5110474 4.067637 
1 1 1   16   20    9 o   88.493   3.6944   76.899   4.3446   82.442   12.388   76.122   4.6392   89.872   6.8923   87.113   2.6627 2.758446 7.388756 
1 1 1   16   20   10 f   56.764   3.3533   31.492   3.2138   34.550   6.8103   30.616   3.6451   58.332   5.8375   55.196   3.3020 3.135792 6.706664 
1 1 1   16   20   11 o   66.209   3.0896   47.205   3.3766   38.907   6.8521   49.866   3.8804   61.929   5.5323   70.490   2.7525 -8.560905 6.179163 
1 1 1   16   20   12 o   21.723   5.8654   1.8110   3.4207   7.3139   6.3344  -0.4544   4.0643   27.513   9.4827   15.933   6.9056 11.58033 11.73074 
1 1 1   16   20   13 o   65.787   4.4294   36.347   4.6411   58.240   11.478   32.068   5.0744   75.230   7.6288   56.344   4.5031 18.88648 8.858704 
1 1 1   16   20   14 o   75.140   3.3184   54.257   3.4364   61.137   9.5033   53.222   3.6859   77.445   6.1355   72.834   2.5303 4.611511 6.636742 
1 1 1   16   20   15 o  140.992   2.3662  196.794   5.0640  204.929   12.228  195.110   5.5635  142.452   4.2921  139.533   1.9936 2.918335 4.732457 
1 1 1   16   20   16 o   54.535   4.0915   34.696   3.0884   24.326   7.4592   36.842   3.3928   48.508   7.6886   60.562   2.8011 -12.05336 8.182945 
1 1 1   16   20   17 o   98.524   2.2902  100.780   3.6780   92.391   7.8296  103.155   4.1663   95.618   4.0942  101.431   2.0538 -5.812782 4.580435 
1 1 1   16   20   18 o   36.039   5.1697   12.403   2.8545   16.023   7.0012   11.682   3.1262   38.157   9.2559   33.922   4.6078 4.234131 10.33941 
1 1 1   16   20   19 o   75.414   3.4337   62.698   3.3891   51.749   9.1651   64.432   3.6477   70.729   6.4790   80.099   2.2770 -9.369942 6.867431 
1 1 1   16   20   20 o   53.725   3.5132   29.437   2.9108   29.581   6.7997   29.404   3.2209   53.436   6.3624   54.013   2.9816 -0.5766220 7.026378 
1 1 1   16   20   21 o   69.170   3.0476   50.877   3.1372   45.350   7.4352   52.074   3.4604   66.372   5.6011   71.968   2.4041 -5.595360 6.095284 
1 1 1   16   20   22 o   64.303   2.8940   39.602   2.9871   46.351   6.8784   38.033   3.3161   67.169   5.1202   61.438   2.6988 5.731236 5.787930 
1 1 1   16   20   23 o   16.140   4.7934   0.6994   2.6183  -5.2529   5.5615   2.3944   2.9678   15.165   7.1225   17.115   6.4168 -1.950032 9.586785 
1 1 1   16   20   24 o   60.307   3.0315   36.281   3.1235   39.219   6.4679   35.387   3.5670   61.488   5.2594   59.125   3.0165 2.363621 6.063094 
1 1 1   16   20   25 o   28.496   5.3153   8.8567   2.7947   9.1718   5.5822   8.7513   3.2284   28.551   8.8594   28.442   5.8756 0.1087227 10.63069 
1 1 1   16   20   26 o   28.659   5.3762   8.5184   2.8819   11.355   5.5112   7.4509   3.3809   31.369   8.5517   25.949   6.5179 5.419601 10.75242 
1 1 1   16   20   27 o   30.377   5.0838   10.788   2.9183   8.2114   5.4180   11.841   3.4636   27.037   8.7749   33.716   5.1364 -6.679373 10.16766 
1 1 1   16   20   28 o   54.867   3.2309   32.222   3.2362   28.473   5.7153   33.991   3.9262   52.010   5.4944   57.723   3.4009 -5.713139 6.461753 
1 1 1   16   20   29 o   27.047   7.1682   8.2278   5.0406   8.9276   5.9311   6.4077   9.5647   27.510   9.1814   26.585   11.011 0.9247932 14.33636 
1 1 1   16   20   30 o   23.617   6.5348   4.9738   4.9043   8.9303   6.2263  -1.4935   7.9605   27.276   9.4014   19.958   9.0790 7.318766 13.06962 
1 1 1   16   20   31 o   29.707   11.307   0.0000   0.0000  ?   ?    11.265   9.3147  ?   ?    29.707   11.307      ?      ? 
1 1 1   16   20   32 o   26.415   10.923   0.0000   0.0000  ?   ?    7.8063   9.3908  ?   ?    26.415   10.923      ?      ? 
1 1 1   16   20   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   21    0 o   10.935   5.5655  -6.6765   4.1950  -6.4288   4.8211  -7.4488   8.5124   8.8621   6.3677   13.008   9.1297 0.000000 0.000000 
1 1 1   16   21    1 o  110.984   1.8977  123.619   4.2093  118.311   5.9526  128.928   5.9530  108.592   2.7408  113.376   2.6254 -4.783310 3.795333 
1 1 1   16   21    2 o  131.886   2.1178  172.750   4.9073  178.550   9.6757  170.742   5.6940  133.239   3.6310  130.533   2.1811 2.706528 4.235667 
1 1 1   16   21    3 o  247.705   2.0316  611.773   8.5662  623.456   17.647  608.171   9.7980  249.012   3.5434  246.399   1.9882 2.612106 4.063108 
1 1 1   16   21    4 o   68.208   2.6862   45.758   3.2494   49.114   6.3680   44.576   3.7783   69.767   4.5638   66.649   2.8345 3.117813 5.372341 
1 1 1   16   21    5 o  228.338   1.9329  516.017   7.9888  539.643   15.060  506.766   9.4240  231.774   3.2489  224.902   2.0951 6.872742 3.865884 
1 1 1   16   21    6 o   68.795   2.6950   46.651   3.2334   49.636   6.4901   45.666   3.7292   70.126   4.6274   67.464   2.7638 2.661736 5.389981 
1 1 1   16   21    7 o   96.067   2.1497   91.984   3.6912   94.200   7.0673   91.153   4.3284   96.770   3.6516   95.365   2.2694 1.404617 4.299382 
1 1 1   16   21    8 o  129.586   2.0583  170.003   4.8738  165.049   8.8746  172.142   5.8320  128.118   3.4635  131.053   2.2250 -2.935760 4.116593 
1 1 1   16   21    9 o  155.941   1.8636  247.096   5.0322  237.730   9.9634  250.303   5.8304  153.800   3.2391  158.081   1.8441 -4.280975 3.727243 
1 1 1   16   21   10 o   53.023   3.6811   31.229   3.2683   23.289   6.2952   34.159   3.8240   47.754   6.5913   58.292   3.2800 -10.53847 7.362300 
1 1 1   16   21   11 o   67.076   3.4476   0.0000   0.0000  ?   ?    45.257   4.6250  ?   ?    67.076   3.4476      ?      ? 
1 1 1   16   21   12 o  105.033   2.5509  110.923   4.2164  111.256   9.6285  110.843   4.6899  104.917   4.5886  105.149   2.2301 -0.2317581 5.101830 
1 1 1   16   21   13 o  129.879   1.8967   0.0000   0.0000  ?   ?   169.004   4.9268  ?   ?   129.879   1.8967      ?      ? 
1 1 1   16   21   14 o  138.276   1.9355  192.299   4.4942  191.430   9.3849  192.558   5.1193  137.918   3.4024  138.635   1.8463 -0.7171478 3.871040 
1 1 1   16   21   15 o  122.019   2.0961  148.627   4.2985  151.580   9.0175  147.759   4.8898  122.627   3.6768  121.410   2.0138 1.217194 4.192148 
1 1 1   16   21   16 o   71.925   2.7689   51.410   3.1562   53.646   7.2057   50.880   3.5109   72.662   4.9584   71.189   2.4659 1.473007 5.537712 
1 1 1   16   21   17 o  108.491   2.0991  120.682   3.7452  114.562   7.9497  122.428   4.2459  106.485   3.7328  110.496   1.9213 -4.010612 4.198228 
1 1 1   16   21   18 o   73.714   2.7304   55.438   3.1650   54.325   7.1811   55.706   3.5259   72.967   4.9208   74.461   2.3676 -1.494415 5.460765 
1 1 1   16   21   19 o  105.088   2.2619  115.060   3.6993  105.661   8.3712  117.340   4.1238  102.028   4.1024  108.148   1.9065 -6.120399 4.523788 
1 1 1   16   21   20 o   18.473   5.3866   0.2636   2.5983   4.8859   6.0949  -0.7629   2.8723   24.083   9.1523   12.863   5.6830 11.21987 10.77317 
1 1 1   16   21   21 o   56.303   3.2663   29.526   2.8997   37.334   6.9478   27.878   3.1910   60.059   5.7841   52.547   3.0363 7.511894 6.532629 
1 1 1   16   21   22 o   35.000   5.0255   12.548   2.6629   14.175   6.4964   12.219   2.9194   35.386   9.1235   34.615   4.2170 0.7709160 10.05093 
1 1 1   16   21   23 f   65.285   2.8729   41.392   2.9070   47.118   6.9563   40.181   3.1998   67.453   5.1564   63.118   2.5348 4.335602 5.745756 
1 1 1   16   21   24 o   33.886   5.0803   13.566   2.6866   10.592   6.2339   14.244   2.9773   30.437   9.3456   37.335   3.9872 -6.897358 10.16065 
1 1 1   16   21   25 o   41.100   4.3598   17.564   2.7638   19.008   6.2465   17.212   3.0818   41.155   7.8700   41.044   3.7543 0.1111946 8.719618 
1 1 1   16   21   26 f   53.421   3.6268   30.912   3.3074   27.311   6.4769   32.183   3.8468   50.635   6.3957   56.207   3.4220 -5.572659 7.253638 
1 1 1   16   21   27 o   37.149   6.8893   17.183   4.9403   18.309   5.7905   14.172   9.4710   40.463   7.4331   33.835   11.602 6.627857 13.77853 
1 1 1   16   21   28 o   23.771   6.9067   3.6402   4.7846   1.9395   5.6235   8.0991   9.1055   19.808   8.3363   27.733   11.014 -7.924938 13.81334 
1 1 1   16   21   29 o   21.581   6.5562   2.2844   5.0176   1.9847   6.5044   2.7249   7.8853   20.644   8.8368   22.519   9.6874 -1.874590 13.11241 
1 1 1   16   21   30 o   25.061   7.4321   5.0771   6.3365   2.3052   8.7248   8.1710   9.2177   22.869   10.015   27.254   10.984 -4.385239 14.86410 
1 1 1   16   21   31 o   34.982   11.715   0.0000   0.0000  ?   ?    17.604   9.6568  ?   ?    34.982   11.715      ?      ? 
1 1 1   16   21   32 o   41.430   11.456   0.0000   0.0000  ?   ?    24.945   9.8050  ?   ?    41.430   11.456      ?      ? 
1 1 1   16   21   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   21   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   21   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   21   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   22    0 o   92.582   3.3450   86.731   5.3056   86.660   6.1177   86.947   10.657   92.803   3.3052   92.361   5.8164 0.000000 0.000000 
1 1 1   16   22    1 o  106.888   1.8829  114.376   4.0208  107.809   5.5515  121.621   5.8313  103.666   2.6776  110.110   2.6479 -6.444412 3.765772 
1 1 1   16   22    2 o   62.283   2.7136   38.097   3.3032   43.439   5.3953   34.893   4.1777   65.661   4.1085   58.905   3.5462 6.755955 5.427212 
1 1 1   16   22    3 o  122.140   2.1362  149.236   4.2521  150.766   9.2905  148.831   4.7823  122.389   3.7955  121.890   1.9617 0.4988480 4.272486 
1 1 1   16   22    4 o   49.810   3.6163   22.710   3.1032   30.008   6.6342   20.666   3.5110   54.316   6.1071   45.304   3.8750 9.012604 7.232672 
1 1 1   16   22    5 o  130.770   1.9365  168.630   4.6009  178.733   8.6458  164.639   5.4343  133.363   3.2415  128.177   2.1198 5.186249 3.873091 
1 1 1   16   22    6 o  108.671   2.0970  121.983   3.9348  111.813   7.7217  125.550   4.5731  105.404   3.6629  111.938   2.0427 -6.533539 4.193974 
1 1 1   16   22    7 o   65.456   3.5523   0.0000   0.0000  ?   ?    43.108   4.6504  ?   ?    65.456   3.5523      ?      ? 
1 1 1   16   22    8 o   35.540   5.6080   13.215   3.1543   13.102   7.4899   13.240   3.4778   34.899   10.134   36.180   4.8062 -1.281193 11.21600 
1 1 1   16   22    9 o   35.259   5.7680   13.844   3.2131   11.237   7.8423   14.370   3.5223   32.815   10.548   37.703   4.6711 -4.888298 11.53592 
1 1 1   16   22   10 o   96.695   2.8634   97.225   4.6260   88.877   9.5051   99.817   5.2955   93.661   5.0742   99.729   2.6549 -6.068306 5.726802 
1 1 1   16   22   11 o  124.174   2.0432  153.537   4.1901  157.239   9.0190  152.518   4.7317  124.968   3.6085  123.379   1.9176 1.589157 4.086374 
1 1 1   16   22   12 o  124.421   1.8692   0.0000   0.0000  ?   ?   155.102   4.6512  ?   ?   124.421   1.8692      ?      ? 
1 1 1   16   22   13 o  116.400   3.1852  131.976   4.1892  143.425   14.399  130.917   4.3786  118.501   6.0756  114.298   1.9154 4.203613 6.370400 
1 1 1   16   22   14 o  130.113   2.0460  175.845   4.2864  160.622   9.2715  179.983   4.8340  126.205   3.6732  134.021   1.8035 -7.816422 4.092034 
1 1 1   16   22   15 o   50.149   3.7965   24.995   2.9745   26.727   6.9439   24.606   3.2919   50.883   6.8233   49.414   3.3309 1.468937 7.592910 
1 1 1   16   22   16 o  141.708   1.9984  208.361   4.6577  190.952   9.7939  213.449   5.2948  137.505   3.5613  145.911   1.8144 -8.406113 3.996867 
1 1 1   16   22   17 o   21.178   5.5757   3.7110   2.6927   3.6804   6.0924   3.7184   3.0019   22.915   9.0382   19.442   6.5319 3.472677 11.15141 
1 1 1   16   22   18 o  119.494   2.1566  145.015   4.6972  141.445   8.5940  146.536   5.6091  118.229   3.6345  120.759   2.3224 -2.529800 4.313138 
1 1 1   16   22   19 o   30.543   5.3177   9.0210   2.6045   12.098   6.3295   8.3938   2.8576   32.914   9.2394   28.171   5.2672 4.743032 10.63537 
1 1 1   16   22   20 o  111.435   2.1534  125.690   3.8690  124.879   8.5292  125.901   4.3413  110.887   3.8459  111.983   1.9384 -1.096771 4.306774 
1 1 1   16   22   21 o   56.728   3.5191   35.199   2.8574   29.979   6.9914   36.245   3.1309   53.481   6.5363   59.974   2.6102 -6.493107 7.038178 
1 1 1   16   22   22 o   96.282   1.9504   0.0000   0.0000  ?   ?    93.177   3.7557  ?   ?    96.282   1.9504      ?      ? 
1 1 1   16   22   23 o  101.729   2.2479  102.121   3.5256  109.420   8.3879  100.555   3.8854  103.440   4.0545  100.018   1.9424 3.422661 4.495721 
1 1 1   16   22   24 o   56.630   3.1245   26.934   2.8314   44.311   6.9786   23.510   3.0978   65.153   5.3556   48.108   3.2197 17.04509 6.248910 
1 1 1   16   22   25 o   51.913   3.5295   27.492   2.9949   28.970   6.5355   27.099   3.3695   52.208   6.2590   51.618   3.2639 0.5904770 7.058911 
1 1 1   16   22   26 o   27.203   6.1855   7.4786   4.1857   13.403   6.1721   2.4336   5.6954   33.802   8.9765   20.603   8.5125 13.19936 12.37098 
1 1 1   16   22   27 o   34.851   7.0021   10.792   4.6093   6.6006   5.2026   26.090   9.9395   24.502   8.5795   45.199   11.068 -20.69727 14.00421 
1 1 1   16   22   28 o   73.300   4.9163   59.799   7.1421   51.875   10.163   67.531   10.039   67.912   7.4825   78.687   6.3792 -10.77475 9.832674 
1 1 1   16   22   29 o   39.954   7.9443   21.261   6.6434   17.765   8.9942   25.459   9.8549   36.239   11.246   43.668   11.224 -7.429020 15.88855 
1 1 1   16   22   30 o   65.794   8.1286   0.0000   0.0000  ?   ?    50.605   10.696  ?   ?    65.794   8.1286      ?      ? 
1 1 1   16   22   31 o   27.481   11.145   0.0000   0.0000  ?   ?    9.6143   9.5737  ?   ?    27.481   11.145      ?      ? 
1 1 1   16   22   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   22   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   22   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   22   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   23    0 o   70.011   4.1698   51.075   5.2818   52.088   6.3730   48.853   9.4391   71.581   4.4879   68.442   7.0289 0.000000 0.000000 
1 1 1   16   23    1 o   88.431   2.3852   78.071   4.0941   80.945   6.7009   76.359   5.1716   89.665   3.7366   87.197   2.9655 2.467934 4.770389 
1 1 1   16   23    2 o   38.689   4.7569   16.185   3.4111   13.288   5.5072   17.988   4.3449   35.238   7.9958   42.139   5.1554 -6.900745 9.513725 
1 1 1   16   23    3 o   54.491   4.7119   29.422   4.1448   31.936   9.2993   28.799   4.6301   55.564   8.3681   53.419   4.3337 2.144962 9.423751 
1 1 1   16   23    4 o   98.372   2.5035   94.912   4.0019  101.638   8.8997   93.207   4.4804  100.329   4.4353   96.415   2.3235 3.913750 5.007014 
1 1 1   16   23    5 o  128.749   2.3971  164.444   5.2093  170.967   10.912  162.518   5.9285  130.187   4.1909  127.311   2.3284 2.875549 4.794235 
1 1 1   16   23    6 o   48.834   4.6880   25.837   3.8621   22.247   7.3033   27.231   4.5504   45.734   8.2895   51.933   4.3810 -6.198986 9.376008 
1 1 1   16   23    7 o   66.144   3.0172   45.862   3.2871   41.123   6.8522   47.278   3.7463   63.659   5.3819   68.629   2.7294 -4.969627 6.034446 
1 1 1   16   23    8 o  159.771   1.8875  262.272   5.1770  244.339   10.293  268.344   5.9896  155.873   3.3018  163.670   1.8298 -7.797211 3.774932 
1 1 1   16   23    9 o   21.799   5.8291   3.4924   3.1846   4.5128   6.0927   3.1088   3.7355   24.092   9.1522   19.506   7.2216 4.586182 11.65828 
1 1 1   16   23   10 o  137.605   1.9216  190.488   4.4409  189.449   9.2692  190.798   5.0594  137.208   3.3778  138.002   1.8331 -0.7932281 3.843119 
1 1 1   16   23   11 o   81.743   2.4957   64.278   3.2548   72.419   7.5057   62.392   3.6120   84.618   4.4350   78.869   2.2899 5.749107 4.991313 
1 1 1   16   23   12 o  103.169   2.2416  110.850   3.7120  100.805   8.0513  113.561   4.1831   99.900   4.0297  106.438   1.9650 -6.537300 4.483252 
1 1 1   16   23   13 o  109.407   3.2473  130.167   4.0529  110.864   12.937  132.268   4.2677  103.941   6.2232  114.874   1.8576 -10.93282 6.494544 
1 1 1   16   23   14 o   61.279   3.1161   37.841   2.9338   38.499   6.9207   37.697   3.2393   61.320   5.6431   61.237   2.6449 0.8268356E-01 6.232151 
1 1 1   16   23   15 o  112.557   2.1108  132.790   3.9966  118.000   8.0721  137.593   4.5999  108.002   3.7370  117.112   1.9639 -9.110367 4.221634 
1 1 1   16   23   16 o   18.061   5.1438   1.7612   2.4801   2.3527   5.1873   1.5859   2.8238   20.414   8.2345   15.708   6.1667 4.705376 10.28765 
1 1 1   16   23   17 o   42.858   4.0142   17.909   2.6109   20.513   6.4156   17.392   2.8583   44.237   7.2514   41.478   3.4455 2.758175 8.028370 
1 1 1   16   23   18 o   30.055   5.0998   10.905   2.5148   6.7029   6.2260   11.724   2.7490   26.147   9.3623   33.963   4.0471 -7.816208 10.19954 
1 1 1   16   23   19 o   20.802   5.5376   3.6580   2.6720   2.7625   6.2489   3.8584   2.9558   22.036   8.9805   19.568   6.4816 2.468052 11.07522 
1 1 1   16   23   20 o   37.194   4.9926   17.994   2.8143   9.9525   6.1810   20.097   3.1610   29.883   9.3324   44.506   3.5512 -14.62250 9.985249 
1 1 1   16   23   21 o   69.581   2.8167   49.757   2.9351   49.009   7.0782   49.912   3.2255   68.767   5.1465   70.396   2.2910 -1.628403 5.633397 
1 1 1   16   23   22 o   31.516   5.6989   13.611   2.6544   2.8595   9.6427   14.492   2.7610   25.310   10.794   37.723   3.6596 -12.41349 11.39774 
1 1 1   16   23   23 o   32.643   5.3186   11.936   2.6795   11.252   6.7271   12.065   2.9212   31.027   9.7453   34.258   4.2635 -3.231359 10.63712 
1 1 1   16   23   24 o   75.515   4.3476   63.008   6.1379   69.654   7.7361   51.717   10.084   82.008   4.7167   69.022   7.3047 12.98665 8.695126 
1 1 1   16   23   25 o   49.914   4.8360   26.843   4.8213   28.334   6.8204   25.353   6.8163   51.406   6.6339   48.422   7.0384 2.983738 9.672056 
1 1 1   16   23   26 o   52.996   4.6048   30.617   4.7905   37.116   6.8054   24.233   6.7446   59.055   5.7619   46.937   7.1846 12.11732 9.209700 
1 1 1   16   23   27 o   27.961   7.7266   8.8524   6.2054   8.2924   8.1945   9.6052   9.5015   27.196   10.540   28.725   11.301 -1.529371 15.45318 
1 1 1   16   23   28 o   25.352   7.3613   5.7851   6.1440   8.9491   8.3926   2.1311   9.0191   27.660   10.678   23.043   10.136 4.616806 14.72267 
1 1 1   16   23   29 o   27.499   7.8908   8.5883   6.8008   10.301   9.6054   6.8663   9.6302   28.766   11.348   26.232   10.967 2.533915 15.78151 
1 1 1   16   23   30 o   19.754   9.2737   0.0000   0.0000  ?   ?   -3.9311   9.3900  ?   ?    19.754   9.2737      ?      ? 
1 1 1   16   23   31 o   30.382   11.434   0.0000   0.0000  ?   ?    13.798   9.4412  ?   ?    30.382   11.434      ?      ? 
1 1 1   16   23   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   23   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   23   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   23   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   24    0 f   68.844   4.0141   44.008   4.8303   39.271   5.5327   59.192   9.9055   62.024   4.5078   75.665   6.6431 0.000000 0.000000 
1 1 1   16   24    1 o   71.637   2.4448   50.613   3.4344   56.688   5.5384   46.818   4.3777   75.031   3.6907   68.244   3.2074 6.786812 4.889689 
1 1 1   16   24    2 o   92.531   2.0516   85.710   3.7187   87.362   5.9117   84.628   4.7837   93.227   3.1706   91.834   2.6046 1.393311 4.103196 
1 1 1   16   24    3 f  145.971   2.0742  215.571   5.3617  210.672   10.297  217.394   6.2803  144.673   3.5586  147.270   2.1323 -2.597168 4.148475 
1 1 1   16   24    4 o   73.686   2.2316   52.176   3.1041   61.810   5.5560   47.805   3.7426   78.363   3.5451   69.009   2.7117 9.354424 4.463283 
1 1 1   16   24    5 o  224.687   1.9276  510.302   7.9515  497.987   14.379  515.727   9.5434  222.542   3.2307  226.831   2.1036 -4.288376 3.855195 
1 1 1   16   24    6 o  111.118   2.1208  122.923   4.3182  126.941   7.9459  121.239   5.1442  112.290   3.5381  109.947   2.3394 2.343361 4.241592 
1 1 1   16   24    7 o   92.274   2.2719   83.175   3.5463   90.283   7.4812   81.115   4.0276   94.609   3.9537   89.940   2.2390 4.669670 4.543709 
1 1 1   16   24    8 o  126.723   2.0509  162.477   4.7498  158.582   8.6567  164.154   5.6814  125.503   3.4488  127.942   2.2203 -2.439384 4.101701 
1 1 1   16   24    9 o   26.831   5.5572   7.7124   2.8356   6.0729   6.3184   8.1258   3.1731   25.957   9.4178   27.705   5.9020 -1.747190 11.11431 
1 1 1   16   24   10 o   37.358   4.4536   11.565   2.8136   20.070   6.4334   9.5532   3.1287   44.060   7.3006   30.656   5.1029 13.40454 8.907269 
1 1 1   16   24   11 o   34.499   5.0437   12.861   2.7724   11.906   6.2219   13.098   3.0969   33.034   9.1223   35.964   4.3055 -2.930031 10.08733 
1 1 1   16   24   12 o   55.330   3.3807   32.827   2.8121   28.551   6.5373   33.797   3.1150   52.680   6.2048   57.979   2.6863 -5.299507 6.761301 
1 1 1   16   24   13 o   47.712   5.9049   24.626   2.9416   24.200   10.436   24.662   3.0660   45.957   11.396   49.467   3.0990 -3.509842 11.80989 
1 1 1   16   24   14 o   47.613   3.8064   23.908   2.6739   22.230   6.4632   24.255   2.9370   46.169   6.9995   49.057   2.9935 -2.887928 7.612781 
1 1 1   16   24   15 o   72.250   2.7606   54.792   3.1613   49.809   6.9578   56.088   3.5487   69.798   4.9843   74.702   2.3752 -4.904160 5.521280 
1 1 1   16   24   16 o   29.137   5.1634   10.154   2.5793   5.9228   6.3124   11.003   2.8259   25.392   9.3904   32.881   4.2972 -7.489521 10.32688 
1 1 1   16   24   17 o   24.221   4.3155   7.9080   2.5549  -5.7741   6.1245   10.791   2.8111   15.908   7.4721   32.535   4.3201 -16.62762 8.631062 
1 1 1   16   24   18 o   20.042   6.2071  -2.1295   2.5321   8.3753   9.5760  -2.9192   2.6255   29.827   11.432   10.257   4.8395 19.56963 12.41413 
1 1 1   16   24   19 o   21.073   5.0149   4.8174   2.2071  -0.5714   6.3884   5.5478   2.3520   19.406   8.5335   22.739   5.2703 -3.332716 10.02978 
1 1 1   16   24   20 o   90.977   2.5054   84.407   3.7314   83.863   8.0443   84.556   4.2120   90.336   4.4524   91.617   2.2987 -1.281097 5.010810 
1 1 1   16   24   21 o   76.154   2.7717   60.740   3.5158   56.395   7.2639   62.070   4.0178   73.877   4.9162   78.431   2.5614 -4.553673 5.543445 
1 1 1   16   24   22 o   32.663   6.0103   13.295   2.7890   8.0125   9.6307   13.779   2.9138   28.660   11.345   36.666   3.9734 -8.006241 12.02052 
1 1 1   16   24   23 o   58.277   4.1388   36.011   4.7560   43.073   6.7787   29.164   6.6745   64.220   5.2777   52.335   6.3768 11.88531 8.277520 
1 1 1   16   24   24 o   31.341   7.4995   11.086   5.3410   9.6570   6.5220   13.995   9.3064   28.948   9.6279   33.735   11.501 -4.787277 14.99891 
1 1 1   16   24   25 o   41.269   6.8371   20.302   5.3403   22.114   9.0928   19.347   6.5982   41.771   10.805   40.766   8.3803 1.004623 13.67420 
1 1 1   16   24   26 o   36.180   7.6907   16.548   6.1825   11.288   8.2142   23.420   9.3900   30.047   10.754   42.312   10.997 -12.26444 15.38141 
1 1 1   16   24   27 o   23.810   7.1517   3.8657   5.8409   5.8723   9.1915   2.5065   7.5648   25.599   10.710   22.021   9.4811 3.577555 14.30338 
1 1 1   16   24   28 o   34.424   8.0332   16.358   6.4191   16.524   8.9507   16.181   9.2109   34.667   11.279   34.180   11.442 0.4877472 16.06638 
1 1 1   16   24   29 o   35.695   7.8649   17.814   6.5679   11.386   9.0644   24.919   9.5298   29.076   11.129   42.313   11.117 -13.23636 15.72983 
1 1 1   16   24   30 o   65.561   8.1607   0.0000   0.0000  ?   ?    52.011   10.700  ?   ?    65.561   8.1607      ?      ? 
1 1 1   16   24   31 o   21.395   9.7253   0.0000   0.0000  ?   ?    1.1304   9.0953  ?   ?    21.395   9.7253      ?      ? 
1 1 1   16   24   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   24   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   24   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   25    0 o   30.306   8.5823   10.094   4.4038   7.4687   4.9519   20.022   9.6294   22.375   10.231   38.237   13.783 0.000000 0.000000 
1 1 1   16   25    1 o   27.282   5.3739   7.5482   3.0028   9.9706   4.8344   6.0266   3.8316   30.480   7.8760   24.083   7.3133 6.396982 10.74780 
1 1 1   16   25    2 o   57.733   2.8414   32.512   3.2256   40.992   5.1402   27.004   4.1427   63.734   4.0326   51.732   4.0040 12.00125 5.682763 
1 1 1   16   25    3 o   50.036   3.9171   24.686   3.4524   27.165   6.8665   23.847   3.9940   51.472   6.6701   48.600   4.1090 2.871868 7.834212 
1 1 1   16   25    4 o   36.075   4.0572   12.523   2.8211   16.146   4.8479   10.668   3.4690   39.756   6.0970   32.393   5.3545 7.362610 8.114469 
1 1 1   16   25    5 o  114.599   2.2008  132.163   4.8221  131.817   8.1034  132.353   6.0001  114.386   3.5421  114.812   2.6130 -0.4260941 4.401643 
1 1 1   16   25    6 o   22.053   5.3806   4.8790   2.9061  -0.9678   6.3639   6.4195   3.2666   19.527   8.5522   24.580   6.5317 -5.053127 10.76119 
1 1 1   16   25    7 o   84.447   2.4599   72.212   3.7917   71.007   6.9361   72.725   4.5282   83.808   4.1381   85.087   2.6609 -1.279015 4.919803 
1 1 1   16   25    8 o  136.165   1.9048  184.652   4.3646  189.414   9.1533  183.251   4.9654  137.113   3.3379  135.217   1.8361 1.896469 3.809526 
1 1 1   16   25    9 o   33.490   5.0533   11.871   2.7668   11.695   6.1025   11.917   3.1042   32.711   9.0349   34.268   4.5292 -1.557522 10.10661 
1 1 1   16   25   10 o  142.242   1.9057  202.963   4.5313  204.385   9.5474  202.550   5.1480  142.344   3.3537  142.139   1.8109 0.2041168 3.811359 
1 1 1   16   25   11 o   52.921   3.3925   27.346   2.8851   30.615   6.5638   26.563   3.2120   54.512   6.0205   51.330   3.1287 3.182087 6.784906 
1 1 1   16   25   12 o   96.674   2.2325   92.373   3.4589   97.498   7.8049   91.121   3.8585   98.062   3.9796   95.286   2.0247 2.775955 4.465037 
1 1 1   16   25   13 o   27.318   5.6248   9.0944   2.7363  -1.3824   9.4861   10.045   2.8577   23.234   10.288   31.403   4.5501 -8.169252 11.24963 
1 1 1   16   25   14 o   79.892   2.4479   63.886   3.0210   65.595   7.0996   63.508   3.3383   80.256   4.4231   79.527   2.0988 0.7287674 4.895793 
1 1 1   16   25   15 o   36.560   4.7841   13.651   2.8224   15.299   6.1710   13.215   3.1738   37.120   8.4924   35.999   4.4081 1.120804 9.568295 
1 1 1   16   25   16 o   16.304   4.7812   1.2921   2.3569  -5.3594   5.9815   2.5146   2.5643   15.867   7.4402   16.740   6.0070 -0.8738613 9.562456 
1 1 1   16   25   17 o   38.402   4.8829   15.360   3.3638   16.926   6.2013   14.706   4.0040   39.052   8.2006   37.752   5.3030 1.299778 9.765827 
1 1 1   16   25   18 o   80.257   2.5271   66.533   2.8552   63.995   7.3903   66.978   3.0955   78.866   4.6853   81.647   1.8957 -2.781334 5.054290 
1 1 1   16   25   19 o   68.600   2.7730   44.944   2.5710   52.494   7.3171   43.880   2.7461   71.156   5.1416   66.044   2.0790 5.112015 5.545997 
1 1 1   16   25   20 o   66.558   3.5077   46.982   4.5059   40.512   7.0611   51.426   5.8524   62.252   5.6714   70.865   4.1293 -8.612598 7.015360 
1 1 1   16   25   21 o   79.881   3.1486   65.602   5.0197   61.778   6.8356   70.079   7.3953   77.384   4.4167   82.378   4.4886 -4.993896 6.297220 
1 1 1   16   25   22 o   51.028   5.7249   26.307   5.4518   36.019   10.159   22.379   6.4609   56.523   8.9868   45.533   7.0948 10.99051 11.44981 
1 1 1   16   25   23 o   49.633   4.6619   26.464   4.6219   27.556   6.4901   25.340   6.5837   50.775   6.3910   48.490   6.7887 2.284790 9.323708 
1 1 1   16   25   24 o   38.968   7.8840   19.599   6.4549   20.572   9.2636   18.681   8.9994   39.897   11.170   38.038   11.129 1.859619 15.76799 
1 1 1   16   25   25 o   40.484   7.7056   22.512   6.7682   28.398   8.8886   14.390   10.441   48.188   9.5627   32.781   12.085 15.40707 15.41114 
1 1 1   16   25   26 o   19.676   6.4162  -2.7769   5.8762  -3.0099   8.0102  -2.5054   8.6467   19.200   8.8699   20.153   9.2733 -0.9530830 12.83231 
1 1 1   16   25   27 o   37.333   6.4453   14.475   6.4738  -2.1921   8.6667   35.515   9.7373   20.194   9.2886   54.471   8.9380 -34.27779 12.89052 
1 1 1   16   25   28 o   41.075   7.5687   23.114   6.4860   16.712   9.0292   29.940   9.3231   34.172   11.328   47.977   10.040 -13.80498 15.13741 
1 1 1   16   25   29 o   33.780   7.8005   16.432   6.7168   7.9570   9.4749   24.994   9.5233   25.945   10.865   41.615   11.196 -15.67027 15.60099 
1 1 1   16   25   30 o   64.165   8.2347   0.0000   0.0000  ?   ?    50.409   10.568  ?   ?    64.165   8.2347      ?      ? 
1 1 1   16   25   31 o   20.168   9.3497   0.0000   0.0000  ?   ?   -1.0434   9.0012  ?   ?    20.168   9.3497      ?      ? 
1 1 1   16   25   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   25   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   26    0 o   12.142   5.7569  -3.1217   4.2328   1.7879   4.8364 -19.1888   8.7492   14.205   8.7991   10.079   7.4260 0.000000 0.000000 
1 1 1   16   26    1 o   19.295   5.0464   2.4609   2.9061  -2.2626   4.6574   5.4726   3.7189   15.539   7.0248   23.052   7.2470 -7.512833 10.09287 
1 1 1   16   26    2 o   42.694   3.7098   17.851   3.1062   23.242   4.9740   14.405   3.9771   47.782   5.2049   37.606   5.2878 10.17536 7.419680 
1 1 1   16   26    3 o   81.114   2.7010   66.739   3.8580   65.810   7.4838   67.076   4.5023   80.537   4.6462   81.690   2.7557 -1.152870 5.401959 
1 1 1   16   26    4 o   56.617   2.6071   31.682   2.8240   34.651   4.8375   30.147   3.4783   58.519   4.1333   54.715   3.1785 3.803837 5.214151 
1 1 1   16   26    5 o   97.516   2.3688   97.238   4.3943   91.229   7.3405  100.594   5.4858   95.005   3.8632  100.026   2.7422 -5.021172 4.737531 
1 1 1   16   26    6 o   45.714   3.7295   21.760   2.8850   20.510   5.8537   22.162   3.3156   44.572   6.5665   46.856   3.5381 -2.284397 7.459045 
1 1 1   16   26    7 o  110.298   2.1705  119.256   4.2861  130.018   8.3016  115.344   5.0047  113.427   3.6594  107.168   2.3350 6.259628 4.340922 
1 1 1   16   26    8 o   51.760   3.3708   27.409   2.8481   27.092   6.1537   27.496   3.2130   51.288   5.9991   52.231   3.0757 -0.9431648 6.741594 
1 1 1   16   26    9 o   83.711   2.5358   75.151   3.3553   63.812   7.2782   78.211   3.7811   79.160   4.5971   88.262   2.1420 -9.101700 5.071651 
1 1 1   16   26   10 o   57.996   3.1255   32.615   2.8668   36.919   6.6809   31.644   3.1739   59.939   5.5731   56.054   2.8311 3.885345 6.250971 
1 1 1   16   26   11 o   22.853   4.9970   5.9474   2.4724   1.2089   5.6013   7.0939   2.7553   19.896   8.3439   25.810   5.5008 -5.914051 9.993973 
1 1 1   16   26   12 o   13.743   4.5244  -1.8347   2.4342  -6.5659   5.9579  -0.8868   2.6669   15.275   7.2421   12.212   5.4253 3.063636 9.048857 
1 1 1   16   26   13 o   59.688   5.3758   43.260   3.2207   31.913   10.671   44.397   3.3783   52.961   10.446   66.414   2.5433 -13.45230 10.75155 
1 1 1   16   26   14 o   41.267   4.2484   16.962   2.6177   19.487   6.2749   16.429   2.8804   42.275   7.7072   40.260   3.5772 2.014412 8.496859 
1 1 1   16   26   15 o  113.244   2.1876  133.455   4.4858  120.235   8.1177  139.266   5.3822  108.817   3.7300  117.671   2.2870 -8.854195 4.375266 
1 1 1   16   26   16 f   58.222   3.1095   34.072   2.5436   35.630   6.7266   33.812   2.7476   58.499   5.7493   57.946   2.3708 0.5533562 6.218956 
1 1 1   16   26   17 o   86.187   2.3128   69.870   3.3438   85.857   7.3269   65.664   3.7579   91.645   3.9975   80.730   2.3275 10.91523 4.625669 
1 1 1   16   26   18 o   31.391   6.3088   11.147   4.0993   12.160   6.3930   10.439   5.3422   32.450   9.3431   30.331   8.4798 2.119034 12.61752 
1 1 1   16   26   19 o   59.953   3.5387   36.651   4.1860   41.172   6.6028   33.613   5.4127   62.882   5.2502   57.024   4.7460 5.857616 7.077366 
1 1 1   16   26   20 o   18.615   5.8264  -0.7960   4.2777   0.8181   6.3663  -2.1247   5.7760   20.085   8.6731   17.146   7.7823 2.938353 11.65274 
1 1 1   16   26   21 o   53.290   4.5321   30.414   4.7593   24.621   6.6935   36.338   6.7685   47.812   6.9998   58.768   5.7587 -10.95608 9.064189 
1 1 1   16   26   22 o   35.474   6.2292   17.090   5.1059   3.1148   9.3396   23.047   6.0978   24.664   10.574   46.284   6.5875 -21.61958 12.45840 
1 1 1   16   26   23 o   69.183   5.3142   0.0000   0.0000  ?   ?    50.580   7.3531  ?   ?    69.183   5.3142      ?      ? 
1 1 1   16   26   24 o   45.015   6.7709   26.629   5.6916   19.347   9.8650   30.262   6.9682   37.542   11.803   52.488   6.6379 -14.94615 13.54174 
1 1 1   16   26   25 o   39.447   7.5021   19.808   6.5242   10.690   8.7863   31.014   9.7404   29.307   11.030   49.588   10.171 -20.28094 15.00419 
1 1 1   16   26   26 o   61.581   5.8147   44.363   7.1376   41.932   10.263   46.640   9.9329   59.502   8.6245   63.660   7.8015 -4.158260 11.62948 
1 1 1   16   26   27 o   39.491   11.001   21.692   9.0072   21.692   9.0072  ?   ?    39.491   11.001  ?   ?       ?      ? 
1 1 1   16   26   28 o   33.333   6.6442   12.147   6.2926   30.371   9.1847  -3.9735   8.6386   47.885   9.9242   18.781   8.8369 29.10362 13.28841 
1 1 1   16   26   29 o   26.047   10.859   0.0000   0.0000  ?   ?    8.5195   9.3981  ?   ?    26.047   10.859      ?      ? 
1 1 1   16   26   30 o   27.403   11.158   0.0000   0.0000  ?   ?    10.597   9.6373  ?   ?    27.403   11.158      ?      ? 
1 1 1   16   26   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   26   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   27    0 o  110.288   2.5444  122.147   5.5624  118.409   7.4046  126.988   8.4270  108.397   3.4230  112.178   3.7654 0.000000 0.000000 
1 1 1   16   27    1 o  122.734   1.7463  151.808   4.1853  149.404   6.6560  153.380   5.3825  121.860   2.7310  123.607   2.1773 -1.747047 3.492679 
1 1 1   16   27    2 o  125.636   1.7544  159.447   4.3190  154.510   6.7709  162.833   5.6080  123.921   2.7319  127.352   2.2018 -3.430748 3.508754 
1 1 1   16   27    3 o  102.411   2.2753  102.191   4.1860  114.037   8.1034   97.880   4.8887  106.142   3.8173   98.681   2.4770 7.461212 4.550511 
1 1 1   16   27    4 o   46.631   3.2727   21.951   3.0365   25.275   4.5188   19.215   4.1003   49.838   4.5335   43.423   4.7213 6.415257 6.545455 
1 1 1   16   27    5 o  122.688   2.0096  153.523   4.5223  146.633   8.1412  156.597   5.4386  120.495   3.3782  124.882   2.1775 -4.386192 4.019180 
1 1 1   16   27    6 o   35.811   5.0981   14.711   3.2054   11.237   6.0014   16.097   3.7915   31.899   9.0104   39.724   4.7723 -7.824507 10.19623 
1 1 1   16   27    7 o   76.477   2.4273   56.195   3.1539   64.722   6.6961   53.764   3.5753   79.825   4.1943   73.129   2.4446 6.695633 4.854649 
1 1 1   16   27    8 o   30.497   4.8526   11.939   2.6205   5.2792   5.5715   13.831   2.9694   24.074   8.8329   36.920   4.0214 -12.84636 9.705260 
1 1 1   16   27    9 o   27.052   5.0669   8.5842   2.6049   4.5289   5.8519   9.5863   2.9089   23.464   8.9531   30.640   4.7469 -7.175838 10.13371 
1 1 1   16   27   10 o   26.950   5.4637   5.3368   2.5908   13.569   6.2108   3.6025   2.8507   34.854   8.8821   19.047   6.3653 15.80720 10.92742 
1 1 1   16   27   11 o   33.437   5.0149   11.476   2.7179   12.852   6.1215   11.138   3.0332   33.859   8.9160   33.015   4.5937 0.8436508 10.02982 
1 1 1   16   27   12 o   25.408   4.9944   7.7727   2.5918   1.8941   6.0803   9.0780   2.8651   21.052   8.7526   29.763   4.8131 -8.710981 9.988720 
1 1 1   16   27   13 o   48.799   3.5050   24.541   2.6632   24.323   6.1151   24.592   2.9586   48.253   6.3366   49.345   2.9979 -1.091854 7.009930 
1 1 1   16   27   14 o   48.736   3.6755   24.349   3.0015   24.894   6.2916   24.188   3.4152   48.657   6.4653   48.815   3.4981 -0.1580315 7.350967 
1 1 1   16   27   15 o   41.636   4.1191   17.191   2.3726   20.138   6.2629   16.697   2.5636   42.689   7.6087   40.583   3.1585 2.106133 8.238238 
1 1 1   16   27   16 o   49.757   4.3746   25.378   4.2757   33.207   6.6148   19.760   5.6038   56.299   5.8747   43.215   6.4836 13.08332 8.749242 
1 1 1   16   27   17 o   63.018   3.5230   40.601   4.4118   47.142   6.6625   35.494   5.8875   67.502   4.9350   58.534   5.0291 8.967617 7.046043 
1 1 1   16   27   18 o   36.850   6.0833   15.688   4.4060   15.366   6.1892   16.018   6.2737   36.448   8.6158   37.251   8.5903 -0.8029785 12.16659 
1 1 1   16   27   19 o   23.512   6.1278   4.2428   4.1739  -0.6705   5.7982   9.5274   6.0132   18.217   8.0581   28.808   9.2339 -10.59072 12.25556 
1 1 1   16   27   20 o   43.834   6.0068   22.705   4.9369   17.997   7.9447   25.666   6.3012   38.611   10.153   49.056   6.4224 -10.44541 12.01358 
1 1 1   16   27   21 o   31.983   8.6392   0.0000   0.0000  ?   ?    12.043   5.6566  ?   ?    31.983   8.6392      ?      ? 
1 1 1   16   27   22 o   30.614   7.1366   10.071   5.0154   17.575   8.5693   6.1609   6.1855   36.850   10.885   24.377   9.2330 12.47297 14.27317 
1 1 1   16   27   23 o   32.906   11.557   14.528   9.4472   14.528   9.4472  ?   ?    32.906   11.557  ?   ?       ?      ? 
1 1 1   16   27   24 o   54.386   6.3199   35.343   6.6985   37.917   9.4430   32.735   9.5035   57.196   8.2549   51.576   9.5719 5.620518 12.63980 
1 1 1   16   27   25 o   34.761   8.0316   16.759   6.4329   18.007   9.1706   15.550   9.0261   35.975   11.390   33.546   11.326 2.429012 16.06326 
1 1 1   16   27   26 o   21.949   9.9199   0.0000   0.0000  ?   ?    0.8656   9.2808  ?   ?    21.949   9.9199      ?      ? 
1 1 1   16   27   27 o   25.989   7.3547   6.6419   6.2721   14.993   9.2484  -0.4703   8.5346   31.661   11.403   20.317   9.2916 11.34355 14.70943 
1 1 1   16   27   28 o   27.975   7.9073   10.991   6.6198   12.486   10.136   9.8793   8.7418   28.960   11.581   26.991   10.769 1.969543 15.81466 
1 1 1   16   27   29 o   17.630   8.4782   0.0000   0.0000  ?   ?   -6.6860   8.7439  ?   ?    17.630   8.4782      ?      ? 
1 1 1   16   27   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   27   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   28    0 o   17.923   7.2027   4.2537   3.9299   2.7577   5.1144   6.4102   6.1406   15.431   9.3064   20.415   10.996 0.000000 0.000000 
1 1 1   16   28    1 o  152.722   1.6622  234.044   4.9687  236.171   7.8989  232.650   6.3916  153.219   2.5776  152.226   2.0994 0.9931488 3.324418 
1 1 1   16   28    2 o   38.418   3.8799   14.757   2.9368   18.801   4.5699   11.911   3.8331   42.810   5.3374   34.025   5.6328 8.784882 7.759881 
1 1 1   16   28    3 o   26.287   5.0610   3.5756   3.1017   16.089   5.8652  -1.2826   3.6545   38.407   7.9063   14.168   6.3204 24.23865 10.12209 
1 1 1   16   28    4 o   39.278   4.5571   17.542   3.0917   13.234   5.4878   19.546   3.7420   34.714   8.0534   43.842   4.2676 -9.128246 9.114274 
1 1 1   16   28    5 o  107.769   2.0452  119.724   3.9704  110.804   7.3062  123.462   4.7297  104.663   3.4903  110.875   2.1329 -6.212631 4.090446 
1 1 1   16   28    6 o   85.708   2.3566   73.560   3.7611   76.160   6.7226   72.375   4.5377   86.637   3.8798   84.779   2.6762 1.858521 4.713241 
1 1 1   16   28    7 o  112.964   2.0044  127.284   3.7894  131.146   8.0125  126.171   4.3007  113.811   3.5201  112.118   1.9179 1.692596 4.008711 
1 1 1   16   28    8 o  109.652   2.0021  121.789   3.6430  120.245   7.7122  122.232   4.1332  108.947   3.5394  110.357   1.8726 -1.409760 4.004279 
1 1 1   16   28    9 o   36.677   4.7743   15.424   2.6641   12.563   5.9585   16.139   2.9784   33.475   8.7880   39.878   3.7344 -6.402672 9.548512 
1 1 1   16   28   10 o  120.811   1.9847  146.302   4.0046  148.870   8.4652  145.562   4.5454  121.208   3.4920  120.415   1.8874 0.7927628 3.969442 
1 1 1   16   28   11 o   22.087   5.5330   3.5058   2.5154   7.8266   5.8719   2.5347   2.7838   27.116   9.1354   17.059   6.2451 10.05667 11.06605 
1 1 1   16   28   12 o  100.666   2.1568  105.421   3.4291   97.800   7.6275  107.352   3.8389   97.949   3.8936  103.383   1.8567 -5.434135 4.313636 
1 1 1   16   28   13 o   32.694   4.8706   10.124   2.3026   13.995   6.1905   9.5029   2.4806   34.910   8.8505   30.478   4.0694 4.431416 9.741244 
1 1 1   16   28   14 o   26.726   5.5548   7.9881   2.9055   6.8462   6.0900   8.3246   3.3061   25.810   9.2576   27.641   6.1416 -1.831436 11.10958 
1 1 1   16   28   15 o   31.251   5.8156   11.383   3.8992   6.5068   5.8269   15.337   5.2472   25.234   9.0550   37.268   7.3000 -12.03409 11.63116 
1 1 1   16   28   16 o   57.406   3.6850   34.521   4.1954   32.878   6.2539   35.865   5.6571   55.983   5.5856   58.828   4.8082 -2.845066 7.370019 
1 1 1   16   28   17 o   21.479   5.9522   0.7670   4.2939  -5.8674   5.8099   8.7526   6.3742   15.077   7.1499   27.881   9.5182 -12.80406 11.90447 
1 1 1   16   28   18 o   18.787   6.0028  -2.0715   4.6474  -0.6956   7.7102  -2.8566   5.8243   20.775   9.2279   16.799   7.6798 3.976248 12.00556 
1 1 1   16   28   19 o   42.532   6.4712   22.568   5.3519   14.879   8.5742   27.476   6.8503   34.605   11.020   50.459   6.7880 -15.85356 12.94250 
1 1 1   16   28   20 o   35.991   6.7047   15.470   4.7086   16.601   8.1433   14.901   5.7712   36.253   10.580   35.729   8.2389 0.5237808 13.40936 
1 1 1   16   28   21 o   54.908   6.2148   0.0000   0.0000  ?   ?    32.667   6.8249  ?   ?    54.908   6.2148      ?      ? 
1 1 1   16   28   22 o   57.796   6.2054   39.779   6.8933   33.794   9.8760   45.465   9.6259   52.238   9.8142   63.355   7.5968 -11.11733 12.41087 
1 1 1   16   28   23 o   51.693   9.7070   33.115   9.6660   33.115   9.6660  ?   ?    51.693   9.7070  ?   ?       ?      ? 
1 1 1   16   28   24 o   21.555   6.7848   0.5408   5.9774  -2.7203   8.2718   4.1047   8.6473   19.423   8.9885   23.687   10.166 -4.263538 13.56964 
1 1 1   16   28   25 o   39.145   7.6432   21.206   6.3914   27.853   9.3084   15.276   8.7914   45.610   10.427   32.679   11.178 12.93057 15.28636 
1 1 1   16   28   26 o   30.185   7.7785   11.896   6.6229   21.239   9.8243   4.1123   8.9667   37.203   11.790   23.168   10.149 14.03491 15.55698 
1 1 1   16   28   27 o   32.841   8.0351   16.673   6.6693   12.336   9.8192   20.388   9.0869   28.871   11.447   36.812   11.279 -7.940102 16.07027 
1 1 1   16   28   28 o   26.465   6.9959   5.6665   6.4696  -9.9749   9.4981   19.204   8.8364   17.294   8.4339   35.636   11.164 -18.34196 13.99186 
1 1 1   16   28   29 o   31.729   11.462   0.0000   0.0000  ?   ?    16.017   9.3505  ?   ?    31.729   11.462      ?      ? 
1 1 1   16   28   30 f   24.997   10.599   0.0000   0.0000  ?   ?    7.9983   9.2025  ?   ?    24.997   10.599      ?      ? 
1 1 1   16   28   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   29    0 o   32.981   7.0399   13.851   4.0464   12.553   5.5545   15.320   5.9066   30.821   10.178   35.141   9.7289 0.000000 0.000000 
1 1 1   16   29    1 o   20.180   5.1088   3.4355   2.8504  -0.0604   4.4026   5.9584   3.7401   16.715   7.2152   23.645   7.2346 -6.930271 10.21753 
1 1 1   16   29    2 o   54.683   2.8131   30.293   3.0339   31.023   4.7212   29.780   3.9598   55.173   4.2786   54.194   3.6534 0.9788589 5.626135 
1 1 1   16   29    3 o   92.060   1.9226   86.714   3.4833   75.233   5.1764   96.215   4.7090   86.329   2.9981   97.791   2.4077 -11.46235 3.845194 
1 1 1   16   29    4 o   57.424   3.3423   35.900   3.4373   28.503   6.0747   39.383   4.1688   52.462   5.7896   62.387   3.3411 -9.925426 6.684503 
1 1 1   16   29    5 o   81.962   2.0174   68.445   3.1853   65.135   5.1945   70.440   4.0325   80.256   3.2362   83.668   2.4098 -3.411758 4.034856 
1 1 1   16   29    6 o   83.305   2.3423   69.832   3.2601   70.947   6.8801   69.509   3.7021   83.461   4.1217   83.148   2.2262 0.3130798 4.684507 
1 1 1   16   29    7 f   65.319   2.6107   40.607   2.9552   48.878   6.1467   38.121   3.3703   69.153   4.4443   61.484   2.7408 7.668552 5.221464 
1 1 1   16   29    8 o  101.133   2.0573  102.513   3.4444  104.712   7.3758  101.899   3.8953  101.542   3.6319  100.723   1.9336 0.8184814 4.114553 
1 1 1   16   29    9 o   62.258   2.9652   40.037   2.8873   38.946   6.5683   40.298   3.2145   61.296   5.3579   63.221   2.5423 -1.925526 5.930470 
1 1 1   16   29   10 o   83.122   2.4059   69.389   3.2810   71.602   7.1227   68.793   3.6965   83.585   4.2608   82.659   2.2360 0.9256744 4.811830 
1 1 1   16   29   11 o   32.683   4.9287   11.037   2.5865   12.605   5.9235   10.667   2.8751   33.150   8.7896   32.216   4.4621 0.9338150 9.857384 
1 1 1   16   29   12 o   31.120   5.7258   12.912   3.1951   3.2521   8.9221   14.333   3.4220   24.917   10.494   37.323   4.5843 -12.40654 11.45152 
1 1 1   16   29   13 o   35.203   4.8828   13.586   2.8908   13.181   5.8790   13.715   3.3199   33.908   8.6419   36.498   4.5481 -2.589920 9.765656 
1 1 1   16   29   14 o   30.858   7.1374   10.914   4.8374   10.658   5.8045   11.497   8.7529   30.333   8.9578   31.383   11.114 -1.049936 14.27482 
1 1 1   16   29   15 o   71.662   3.2904   53.215   4.7091   51.968   6.7930   54.369   6.5339   70.775   4.7990   72.549   4.5031 -1.773613 6.580893 
1 1 1   16   29   16 o   41.305   6.2267   19.591   4.8633   19.957   7.9411   19.371   6.1519   40.986   9.8048   41.624   7.6782 -0.6377640 12.45346 
1 1 1   16   29   17 o   29.262   6.1677   9.8848   4.7736  -0.9300   7.7594   16.471   6.0551   20.607   9.2007   37.917   8.2162 -17.30952 12.33531 
1 1 1   16   29   18 o   28.165   6.9552   8.0557   4.7366   13.707   8.0161   5.0239   5.8712   33.182   10.664   23.148   8.9320 10.03358 13.91041 
1 1 1   16   29   19 o   58.159   4.8236   37.854   5.2272   34.475   8.9020   39.632   6.4578   55.105   8.0773   61.212   5.2750 -6.106655 9.647154 
1 1 1   16   29   20 o   23.181   6.5251   4.0560   5.1751  -6.6128   9.2750   8.8790   6.2361   19.092   9.0443   27.269   9.4079 -8.177645 13.05016 
1 1 1   16   29   21 o   58.569   7.8751   0.0000   0.0000  ?   ?    39.237   9.2247  ?   ?    58.569   7.8751      ?      ? 
1 1 1   16   29   22 o   43.014   7.3807   24.052   6.2884   23.769   9.0819   24.313   8.7156   42.499   10.687   43.529   10.182 -1.030048 14.76136 
1 1 1   16   29   23 o   30.201   10.986   12.296   8.6022   12.296   8.6022  ?   ?    30.201   10.986  ?   ?       ?      ? 
1 1 1   16   29   24 o   40.447   7.4858   22.516   6.1712   19.495   8.6358   25.669   8.8220   37.131   10.914   43.763   10.249 -6.631996 14.97167 
1 1 1   16   29   25 o   77.924   4.7524   69.624   7.3871   74.277   10.408   64.901   10.486   80.974   6.4268   74.874   7.0026 6.100426 9.504712 
1 1 1   16   29   26 o   25.073   7.2577   6.2808   6.1763   13.201   8.9324  -0.0594   8.5495   29.784   11.139   20.361   9.3068 9.423223 14.51545 
1 1 1   16   29   27 o   30.018   7.8917   12.619   6.5426   20.383   10.034   6.8752   8.6296   35.532   11.942   24.504   10.320 11.02731 15.78337 
1 1 1   16   29   28 o   18.066   8.6131   0.0000   0.0000  ?   ?   -4.7073   8.5441  ?   ?    18.066   8.6131      ?      ? 
1 1 1   16   29   29 o   26.103   10.618   0.0000   0.0000  ?   ?    9.6660   8.7186  ?   ?    26.103   10.618      ?      ? 
1 1 1   16   29   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   30    0 f  126.557   2.3172  161.705   5.8334  163.957   7.9391  159.064   8.5998  127.567   3.1159  125.546   3.4306 0.000000 0.000000 
1 1 1   16   30    1 o  100.887   1.8646  102.330   3.7056  104.287   5.7866  100.970   4.8246  101.634   2.8468  100.140   2.4089 1.493988 3.729217 
1 1 1   16   30    2 o   64.636   2.4814   42.366   3.1325   42.535   5.0013   42.257   4.0183   64.640   3.8686   64.631   3.1086 0.8781433E-02 4.962813 
1 1 1   16   30    3 o  123.057   1.7432  152.743   4.1975  151.678   6.6508  153.448   5.4113  122.604   2.7123  123.510   2.1906 -0.9057617 3.486467 
1 1 1   16   30    4 o  121.230   1.7601  149.091   4.1918  142.656   6.4950  153.684   5.4877  118.876   2.7318  123.583   2.2203 -4.706421 3.520278 
1 1 1   16   30    5 o   59.521   2.7798   36.518   3.2653   33.352   4.8976   39.052   4.3812   57.061   4.2915   61.982   3.5343 -4.921047 5.559548 
1 1 1   16   30    6 o   74.787   2.4916   55.402   3.3760   60.423   6.4050   53.471   3.9726   76.821   4.1688   72.752   2.7302 4.068954 4.983258 
1 1 1   16   30    7 f   13.420   4.3627  -1.8219   2.5007  -6.3181   5.1125  -0.4079   2.8670   13.712   6.5668   13.129   5.7452 0.5829840 8.725314 
1 1 1   16   30    8 o   71.333   2.5260   51.955   3.0882   51.440   6.2364   52.122   3.5546   70.775   4.4058   71.891   2.4722 -1.116692 5.052023 
1 1 1   16   30    9 o   15.019   4.7079  -0.3033   2.5452  -4.7697   5.6235   0.8474   2.8543   15.429   7.2311   14.610   6.0306 0.8191624 9.415845 
1 1 1   16   30   10 o   56.015   3.1870   33.522   2.8525   30.127   6.1674   34.446   3.2172   53.652   5.7477   58.379   2.7555 -4.727631 6.374018 
1 1 1   16   30   11 o   37.599   4.9058   16.917   3.0181   12.497   5.9927   18.419   3.4935   32.825   8.9036   42.372   4.1224 -9.547119 9.811610 
1 1 1   16   30   12 o   66.069   4.8424   46.892   5.8094   47.115   10.674   46.798   6.9249   65.172   8.1893   66.966   5.1704 -1.794212 9.684885 
1 1 1   16   30   13 o   29.895   6.3888   10.242   4.1647   12.279   6.1153   8.4806   5.6874   32.381   9.0792   27.409   8.9908 4.971596 12.77759 
1 1 1   16   30   14 o   29.926   7.0108   9.5623   5.7247   16.842   7.5889  -0.0492   8.7203   37.519   9.9492   22.334   9.8804 15.18509 14.02169 
1 1 1   16   30   15 o   21.306   6.3631   1.7669   4.5089   3.9730   7.4475   0.4904   5.6652   23.747   9.7618   18.866   8.1647 4.880510 12.72612 
1 1 1   16   30   16 o   17.258   5.5988  -2.7600   4.3639  -6.3579   7.4529  -0.8829   5.3832   17.235   8.1383   17.282   7.6912 -0.4674721E-01 11.19757 
1 1 1   16   30   17 o   40.957   6.4527   19.877   5.0030   21.181   8.3150   19.138   6.2637   41.209   10.144   40.705   7.9785 0.5039253 12.90547 
1 1 1   16   30   18 o   49.009   5.5296   25.288   5.1667   34.399   9.1617   21.040   6.2565   54.564   8.3953   43.454   7.1991 11.11095 11.05925 
1 1 1   16   30   19 o   34.905   7.5840   16.019   5.8035   15.057   8.1049   17.031   8.3140   33.855   10.707   35.955   10.744 -2.100025 15.16803 
1 1 1   16   30   20 o   28.368   7.4623   9.6487   5.7355   7.0642   7.9801   12.410   8.2491   25.841   10.296   30.896   10.805 -5.054745 14.92468 
1 1 1   16   30   21 o   18.913   6.1867  -3.9722   5.6946  -9.0393   8.0923   0.9986   8.0150   16.588   8.0177   21.239   9.4243 -4.650585 12.37342 
1 1 1   16   30   22 o   22.271   6.8670   2.6417   5.7922   0.5711   8.0227   4.8961   8.3711   20.742   9.3057   23.801   10.101 -3.059105 13.73409 
1 1 1   16   30   23 o   35.183   7.6609   17.739   6.1155   22.246   8.6726   13.281   8.6247   39.924   10.658   30.441   11.007 9.483013 15.32173 
1 1 1   16   30   24 o   33.010   7.8415   16.249   6.1975   13.484   8.7613   19.018   8.7678   30.215   11.077   35.805   11.102 -5.590712 15.68299 
1 1 1   16   30   25 o   48.469   6.9746   31.449   6.5335   33.479   9.4301   29.575   9.0604   50.185   9.7429   46.753   9.9829 3.432133 13.94928 
1 1 1   16   30   26 o   21.622   6.7596   1.6119   6.0438  -4.5260   8.5769   7.6654   8.5178   18.235   8.6663   25.009   10.376 -6.773537 13.51922 
1 1 1   16   30   27 o   38.471   8.2660   23.029   6.8945   26.853   10.430   20.061   9.1883   41.107   11.966   35.834   11.407 5.272217 16.53195 
1 1 1   16   30   28 o   26.416   10.839   0.0000   0.0000  ?   ?    10.265   9.1652  ?   ?    26.416   10.839      ?      ? 
1 1 1   16   31    0 o   14.537   6.5234  -2.2941   3.9953  -6.6337   4.8894   6.4255   6.9308   8.7716   6.3225   20.303   11.412 0.000000 0.000000 
1 1 1   16   31    1 o   25.807   4.9988   7.0232   2.8358   11.072   4.1795   3.5694   3.8604   31.738   6.7828   19.876   7.3448 11.86200 9.997586 
1 1 1   16   31    2 o   40.807   3.7704   17.291   3.0736   18.459   4.4106   16.187   4.2856   42.175   5.2289   39.438   5.4334 2.737335 7.540743 
1 1 1   16   31    3 o   81.010   2.4814   67.408   3.7897   64.654   6.4820   68.838   4.6712   79.504   4.0765   82.515   2.8305 -3.011177 4.962854 
1 1 1   16   31    4 o   54.259   3.0730   30.236   3.2992   24.809   4.5769   36.107   4.7601   49.081   4.6626   59.438   4.0042 -10.35676 6.146010 
1 1 1   16   31    5 o   94.493   2.2532   90.057   4.2151   87.253   5.5423   93.903   6.4918   92.838   2.9849   96.148   3.3759 -3.309845 4.506309 
1 1 1   16   31    6 o   25.043   4.6612   2.7089   2.7098   15.653   5.3589  -1.7376   3.1409   37.605   7.3886   12.481   5.6846 25.12332 9.322386 
1 1 1   16   31    7 o   59.311   3.1746   39.399   3.1355   30.191   6.1098   42.691   3.6532   53.666   5.6924   64.957   2.8120 -11.29076 6.349103 
1 1 1   16   31    8 o   49.213   3.5170   25.393   2.9176   24.697   5.9792   25.610   3.3426   48.257   6.1952   50.169   3.3313 -1.912495 7.034079 
1 1 1   16   31    9 o   21.060   5.4258   2.9045   2.6001   7.8343   5.5444   1.5147   2.9439   26.512   8.8771   15.607   6.2415 10.90515 10.85164 
1 1 1   16   31   10 o   21.600   6.0897   3.4142   4.0169   4.9577   5.5651   1.7353   5.8039   23.069   8.7517   20.130   8.4702 2.938240 12.17940 
1 1 1   16   31   11 o   54.585   4.7207   30.154   5.0001   39.810   8.4066   24.868   6.2199   60.853   6.9073   48.318   6.4364 12.53474 9.441331 
1 1 1   16   31   12 o   24.690   9.1478   0.0000   0.0000  ?   ?    6.1103   5.9961  ?   ?    24.690   9.1478      ?      ? 
1 1 1   16   31   13 o   67.341   4.0191   47.472   5.2905   49.800   8.4965   45.998   6.7612   68.328   6.2174   66.353   5.0949 1.975311 8.038260 
1 1 1   16   31   14 o   23.603   6.7682   2.8719   5.5514   9.1131   7.4342  -4.9953   8.3466   28.222   10.218   18.984   8.8785 9.237753 13.53634 
1 1 1   16   31   15 o   77.902   3.7415   62.420   5.6835   72.092   9.3526   56.757   7.1565   82.228   5.6870   73.576   4.8633 8.651543 7.482917 
1 1 1   16   31   16 o   37.624   6.7095   17.933   5.0210   15.400   8.1297   19.495   6.3841   34.420   10.694   40.828   8.1064 -6.407955 13.41898 
1 1 1   16   31   17 f   64.148   5.2428   46.634   6.5002   33.710   9.0477   60.421   9.3447   53.861   8.3992   74.436   6.2770 -20.57499 10.48553 
1 1 1   16   31   18 o   37.514   7.7650   18.650   6.2637   15.207   8.5989   22.542   9.1425   33.740   11.055   41.288   10.907 -7.547878 15.53002 
1 1 1   16   31   19 o   71.968   4.5784   57.103   6.5826   57.737   9.5518   56.531   9.0841   72.200   6.6148   71.735   6.3318 0.4655533 9.156754 
1 1 1   16   31   20 o   18.801   8.6940   0.0000   0.0000  ?   ?   -2.5896   7.7194  ?   ?    18.801   8.6940      ?      ? 
1 1 1   16   31   21 o   50.020   6.6507   31.228   6.4803   37.696   9.7995   26.201   8.6390   55.384   8.8469   44.657   9.9326 10.72680 13.30131 
1 1 1   16   31   22 o   32.907   11.621   16.618   9.5635   16.618   9.5635  ?   ?    32.907   11.621  ?   ?       ?      ? 
1 1 1   16   31   23 o   37.976   7.6622   20.799   6.6475   11.806   9.0663   31.255   9.7757   28.557   11.083   47.395   10.583 -18.83775 15.32432 
1 1 1   16   31   24 o   52.591   6.7815   36.329   6.9770   38.792   9.9853   33.979   9.7529   55.125   9.0569   50.056   10.096 5.069092 13.56295 
1 1 1   16   31   25 o   29.653   7.7267   11.940   6.3721   5.3435   8.4118   20.824   9.7612   23.249   10.004   36.056   11.779 -12.80786 15.45337 
1 1 1   16   31   26 o   22.632   7.0003   4.3120   6.0710   2.4447   8.7767   6.0251   8.4065   21.614   9.7141   23.651   10.082 -2.036182 14.00068 
1 1 1   16   31   27 o   19.374   6.3293  -2.5281   6.0945 -11.0483   8.6746   5.7768   8.5643   15.785   7.7749   22.963   9.9896 -7.177734 12.65860 
1 1 1   16   32    0 o   19.852   7.6180   6.3039   4.1546   6.8235   5.0629   5.2328   7.2696   20.660   10.247   19.044   11.276 0.000000 0.000000 
1 1 1   16   32    1 o   30.060   4.7956   10.124   2.9588   5.9331   4.2312   14.134   4.1391   23.450   7.7548   36.669   5.6438 -13.21850 9.591138 
1 1 1   16   32    2 o   47.438   3.5557   23.459   3.3394   23.692   4.4368   23.154   5.0718   47.851   4.6361   47.026   5.3926 0.8249969 7.111493 
1 1 1   16   32    3 o   24.368   5.7701   5.9431   3.2642   8.8402   5.3507   4.2257   4.1197   27.825   8.6817   20.910   7.6028 6.915392 11.54011 
1 1 1   16   32    4 o   76.241   2.2740   59.022   3.4628   63.493   4.9933   54.881   4.8062   79.040   3.1587   73.441   3.2722 5.598732 4.548028 
1 1 1   16   32    5 o   24.325   5.2968   4.5554   2.8764   11.943   5.3313   1.5217   3.4163   32.226   8.2392   16.423   6.6588 15.80291 10.59353 
1 1 1   16   32    6 o   24.280   5.4680   6.3992   2.7717   5.9443   5.5520   6.5502   3.1988   24.210   8.8238   24.349   6.4606 -0.1395149 10.93607 
1 1 1   16   32    7 o   56.204   3.2563   35.220   3.0327   27.782   5.9994   37.773   3.5148   51.345   5.8422   61.062   2.8781 -9.716541 6.512634 
1 1 1   16   32    8 o   26.762   6.7995   7.5425   4.5654   8.4483   7.2849   6.9566   5.8587   27.919   10.114   25.605   9.0905 2.313288 13.59897 
1 1 1   16   32    9 o   61.492   4.4056   42.628   4.9702   32.414   8.2173   48.521   6.2414   54.472   7.5426   68.512   4.5549 -14.03983 8.811267 
1 1 1   16   32   10 o   27.001   6.4114   8.4098   4.4662   1.8712   7.8038   11.595   5.4463   22.425   9.6418   31.578   8.4534 -9.153740 12.82278 
1 1 1   16   32   11 o   66.934   3.9095   46.957   5.0952   49.018   8.2602   45.690   6.4734   67.722   6.0986   66.146   4.8933 1.576759 7.819033 
1 1 1   16   32   12 o   19.490   8.2182   0.0000   0.0000  ?   ?    1.7602   5.4828  ?   ?    19.490   8.2182      ?      ? 
1 1 1   16   32   13 o   67.671   4.2416   49.688   5.5423   47.403   8.9350   51.116   7.0659   65.715   6.7982   69.626   5.0742 -3.911133 8.483128 
1 1 1   16   32   14 o   24.997   7.1750   5.8741   5.6069   6.8185   7.9172   4.9239   7.9416   25.763   10.258   24.232   10.034 1.531475 14.34991 
1 1 1   16   32   15 o   81.255   4.3637   71.918   7.0529   73.006   9.5544   70.615   10.455   82.310   5.8039   80.201   6.5180 2.109581 8.727473 
1 1 1   16   32   16 f   17.500   5.8143  -6.4060   5.4389  -0.5778   7.3041 -13.6598   8.1486   19.704   8.8583   15.295   7.5334 4.408943 11.62852 
1 1 1   16   32   17 o   46.657   6.5777   26.556   5.8990   30.120   8.8934   23.756   7.8826   49.477   9.3288   43.837   9.2758 5.640461 13.15550 
1 1 1   16   32   18 o   58.663   5.9659   41.161   6.7139   48.664   9.5350   33.783   9.4552   65.326   7.2980   51.999   9.4397 13.32739 11.93188 
1 1 1   16   32   19 o   21.045   6.5494  -1.3124   5.6262   8.1157   8.6824  -8.1372   7.3870   26.242   10.625   15.848   7.6602 10.39347 13.09871 
1 1 1   16   32   20 o   47.323   9.4208   0.0000   0.0000  ?   ?    28.907   8.6001  ?   ?    47.323   9.4208      ?      ? 
1 1 1   16   32   21 o   31.932   7.6245   14.699   5.9556   19.309   8.6371   10.520   8.2231   36.271   10.973   27.593   10.589 8.677731 15.24901 
1 1 1   16   32   22 o   19.332   8.9529  -1.5260   8.2266  -1.5260   8.2266  ?   ?    19.332   8.9529  ?   ?       ?      ? 
1 1 1   16   32   23 o   26.562   7.5438   9.5097   6.2679   6.3524   9.4297   12.009   8.3896   24.433   10.553   28.692   10.783 -4.259958 15.08752 
1 1 1   16   32   24 o   23.805   7.0995   3.4827   6.0490   13.920   9.6281  -3.3234   7.7751   29.734   11.445   17.876   8.4030 11.85823 14.19891 
1 1 1   16   32   25 o   29.666   7.5978   11.760   6.3520   22.056   9.6049   3.7561   8.4682   37.197   11.637   22.135   9.7717 15.06138 15.19561 
1 1 1   16   32   26 o   22.780   7.1133   5.7690   6.3881   7.3394   8.8695   4.0763   9.2084   23.684   10.232   21.875   9.8841 1.809282 14.22667 
1 1 1   16   33    0 o   14.006   6.1614   1.1086   3.7381   4.0549   4.7322  -3.7807   6.0961   16.494   9.3708   11.517   8.0024 0.000000 0.000000 
1 1 1   16   33    1 o   76.267   2.2919   59.119   3.4948   56.982   4.8971   61.336   4.9889   74.851   3.2712   77.682   3.2111 -2.831093 4.583888 
1 1 1   16   33    2 o   24.945   5.2868   6.6923   2.9808   3.9539   4.1229   9.6913   4.3147   20.556   7.5916   29.334   7.3601 -8.778372 10.57370 
1 1 1   16   33    3 o   26.310   5.2852   8.1190   3.1656   3.4554   5.0750   11.089   4.0501   20.930   8.2511   31.690   6.6070 -10.76009 10.57037 
1 1 1   16   33    4 o   20.913   6.0261   2.0355   4.2845  -3.0467   6.5807   5.7747   5.6447   17.798   8.1477   24.027   8.8810 -6.229105 12.05228 
1 1 1   16   33    5 o   68.123   3.3397   50.148   3.5797   44.781   7.8633   51.551   4.0204   64.927   6.0555   71.319   2.8186 -6.392120 6.679321 
1 1 1   16   33    6 o   19.288   6.0237  -0.2269   4.4162   0.3500   7.2319  -0.5699   5.5768   20.715   9.0943   17.861   7.9014 2.853886 12.04732 
1 1 1   16   33    7 o   83.812   3.4259   73.652   5.6300   71.217   8.7797   75.353   7.3371   82.258   5.3367   85.365   4.2975 -3.107010 6.851881 
1 1 1   16   33    8 o   26.102   6.7865   7.4818   4.6773   5.5678   7.5831   8.6572   5.9422   24.877   9.9886   27.327   9.1900 -2.450262 13.57310 
1 1 1   16   33    9 o   76.372   3.6190   63.090   5.3038   54.010   8.3839   69.148   6.8482   71.030   5.9017   81.715   4.1903 -10.68548 7.238010 
1 1 1   16   33   10 o   21.238   6.2903   2.7786   4.4854   1.3556   7.0492   3.7467   5.8142   20.880   9.0729   21.595   8.7151 -0.7147198 12.58055 
1 1 1   16   33   11 o   34.147   7.3661   14.949   5.5275   12.760   7.6739   17.310   7.9687   31.623   10.444   36.670   10.391 -5.047417 14.73211 
1 1 1   16   33   12 o   18.073   8.3221   0.0000   0.0000  ?   ?   -2.7889   6.9775  ?   ?    18.073   8.3221      ?      ? 
1 1 1   16   33   13 o   54.906   5.6982   34.686   6.2496   34.737   8.6455   34.630   9.0444   55.141   7.8395   54.672   8.2716 0.4693642 11.39635 
1 1 1   16   33   14 o   29.283   7.3572   9.6325   5.9778   2.3538   8.3314   17.356   8.5820   22.554   9.8323   36.012   10.947 -13.45830 14.71430 
1 1 1   16   33   15 o   48.212   6.7166   29.501   6.2902   39.233   8.8228   19.442   8.9703   58.662   7.5200   37.761   11.131 20.90075 13.43313 
1 1 1   16   33   16 o   42.991   7.2832   24.297   6.2113   21.056   8.6427   27.759   8.9328   39.479   10.685   46.503   9.8997 -7.024250 14.56649 
1 1 1   16   33   17 o   26.443   7.3834   8.4066   5.7161   9.7280   8.6677   7.3895   7.6040   27.564   10.808   25.321   10.062 2.242943 14.76688 
1 1 1   16   33   18 o   18.060   5.9975  -4.4113   5.6704  -9.0152   8.5424  -0.7849   7.5817   16.809   8.1457   19.311   8.8050 -2.502010 11.99501 
1 1 1   16   33   19 o   27.565   7.6435   10.325   6.3104   13.310   8.6461   6.9226   9.2310   30.140   11.009   24.991   10.607 5.149460 15.28705 
1 1 1   16   33   20 o   44.662   9.7156   0.0000   0.0000  ?   ?    26.642   8.4363  ?   ?    44.662   9.7156      ?      ? 
1 1 1   16   33   21 o   42.061   7.7720   25.756   6.6736   29.926   9.5960   21.850   9.2875   46.139   10.613   37.983   11.357 8.156399 15.54400 
1 1 1   16   33   22 o   39.083   7.5802   22.683   6.1879   19.711   9.3593   24.990   8.2477   35.390   11.534   42.776   9.8394 -7.386265 15.16036 
1 1 1   16   33   23 o   52.849   6.2227   35.646   6.4001   31.730   8.9087   39.822   9.2006   48.858   9.4543   56.839   8.0935 -7.981201 12.44541 
1 1 1   16   33   24 o   19.240   6.4045  -4.1398   6.5472 -11.6457   9.2013   3.5580   9.3182   16.260   8.0089   22.220   9.9965 -5.959536 12.80906 
1 1 1   16   33   25 o   39.602   7.7812   26.591   6.5903   21.750   9.6353   30.847   9.0338   34.186   11.702   45.018   10.259 -10.83196 15.56233 
1 1 1   16   34    0 o   61.739   4.3535   41.340   5.1564   47.535   7.0568   34.242   7.5529   67.428   5.2970   56.050   6.9105 0.000000 0.000000 
1 1 1   16   34    1 o   21.777   5.9011   4.3067   3.7743   0.0835   6.4604   6.4950   4.6504   19.408   8.5554   24.146   8.1299 -4.738159 11.80218 
1 1 1   16   34    2 o   50.570   4.3342   25.953   4.0416   31.686   7.5760   23.672   4.7783   53.676   7.0572   47.464   5.0336 6.212208 8.668369 
1 1 1   16   34    3 o   40.268   5.5148   19.783   3.9452   15.057   7.0265   21.959   4.7677   34.922   9.7128   45.613   5.2262 -10.69064 11.02956 
1 1 1   16   34    4 o   26.190   6.6542   6.3003   5.0827  -1.0705   7.2464   13.438   7.1310   19.555   8.8055   32.825   9.9788 -13.27054 13.30836 
1 1 1   16   34    5 o  100.038   4.6297  104.611   9.2629  104.611   9.2629  ?   ?   100.038   4.6297  ?   ?       ?      ? 
1 1 1   16   34    6 o   40.155   6.4564   19.461   5.3105   12.694   7.3629   26.797   7.6667   31.716   10.223   48.594   7.8886 -16.87780 12.91272 
1 1 1   16   34    7 o   48.162   5.7579   26.371   5.3827   22.374   7.1272   31.678   8.2121   43.474   8.5003   52.850   7.7692 -9.376244 11.51587 
1 1 1   16   34    8 o   32.522   7.2288   13.436   5.3280   16.518   7.6870   10.586   7.3916   35.851   10.220   29.192   10.226 6.658964 14.45767 
1 1 1   16   34    9 o   31.699   6.9865   12.583   5.2100   7.5086   7.3950   17.585   7.3415   26.035   10.029   37.363   9.7299 -11.32767 13.97309 
1 1 1   16   34   10 f   18.203   5.9966  -3.8197   5.3134  -3.6817   7.6929  -3.9457   7.3475   18.486   8.5980   17.920   8.3612 0.5653591 11.99319 
1 1 1   16   34   11 o   53.796   5.3843   32.862   5.7904   31.880   8.0427   33.919   8.3434   52.983   7.5898   54.608   7.6393 -1.625195 10.76870 
1 1 1   16   34   12 o   23.797   6.8780   5.1582   5.1848   5.8179   7.6403   4.5950   7.0589   24.492   9.9472   23.103   9.5014 1.389118 13.75591 
1 1 1   16   34   13 o   31.042   6.5967   9.7174   4.9837   22.433   8.1740   2.1937   6.2875   41.750   9.9222   20.334   8.6957 21.41567 13.19335 
1 1 1   16   34   14 o   33.980   7.6518   15.991   5.9374   18.489   8.3497   13.437   8.4446   36.735   10.711   31.225   10.931 5.509295 15.30358 
1 1 1   16   34   15 o   51.183   6.2750   32.355   6.2843   30.673   8.8327   34.078   8.9429   49.197   9.3154   53.169   8.4099 -3.972202 12.54999 
1 1 1   16   34   16 o   63.023   5.2812   46.291   6.5950   54.801   9.6629   38.869   9.0234   68.976   7.0045   57.070   7.9057 11.90673 10.56230 
1 1 1   16   34   17 f   18.126   6.0066  -3.2603   5.3385  -1.4444   8.5758  -4.4092   6.8213   19.770   9.1502   16.483   7.7838 3.287697 12.01312 
1 1 1   16   34   18 o   60.831   5.2910   43.451   6.3835   47.235   9.7999   40.662   8.4131   62.672   7.8184   58.990   7.1310 3.682388 10.58195 
1 1 1   16   34   19 o   22.492   6.8767   3.2392   5.7723   8.5826   8.7279  -0.9153   7.6958   25.871   10.590   19.113   8.7754 6.757448 13.75331 
1 1 1   16   34   20 o   58.548   5.9388   42.699   6.9418   41.521   9.9754   43.805   9.6662   57.348   8.6972   59.749   8.0891 -2.400459 11.87750 
1 1 1   16   34   21 o   20.054   6.1903   1.2857   5.1610  -7.8221   8.7763   6.1003   6.3809   17.155   8.3016   22.953   9.1850 -5.798784 12.38066 
1 1 1   16   34   22 o   37.114   7.8506   21.251   6.3171   19.815   9.4315   22.419   8.5073   35.094   11.578   39.133   10.606 -4.038776 15.70123 
1 1 1   16   34   23 o   35.337   8.0651   21.187   6.6850   16.382   9.3206   26.276   9.5932   30.626   11.394   40.047   11.418 -9.420931 16.13016 
1 1 1   16   35    0 o   28.096   11.396   12.124   6.2424   12.124   6.2424   12.124   6.2424   28.096   11.396   28.096   11.396 0.000000 0.000000 
1 1 1   16   35    1 o   63.647   5.8423   43.685   7.4369   43.685   7.4369  ?   ?    63.647   5.8423  ?   ?       ?      ? 
1 1 1   16   35    2 o   58.306   4.5909   25.990   3.9776   89.712   8.2286   6.5607   4.5437   92.637   4.4413   23.975   8.0362 68.66193 9.181771 
1 1 1   16   35    3 o   15.954   5.3243  -6.0816   4.5568 -10.5366   6.4777  -1.7174   6.4113   13.972   6.8462   17.936   8.1562 -3.963568 10.64869 
1 1 1   16   35    4 o   40.254   7.0433   20.876   5.7475   25.224   7.9338   16.075   8.3377   45.667   9.0073   34.841   10.831 10.82663 14.08665 
1 1 1   16   35    5 o   55.794   6.9653   34.636   7.7724   34.636   7.7724  ?   ?    55.794   6.9653  ?   ?       ?      ? 
1 1 1   16   35    6 o   20.344   6.2507   0.1171   5.0158  -4.9058   7.1559   4.9682   7.0324   17.190   8.0750   23.498   9.5434 -6.308180 12.50132 
1 1 1   16   35    7 o   18.766   6.0458  -1.7455   5.0127  -1.9020   7.4551  -1.6163   6.7721   19.103   8.7159   18.429   8.3810 0.6743774 12.09170 
1 1 1   16   35    8 o   21.881   6.4888   3.1630   4.6817   5.0267   7.5179   1.9825   5.9836   23.803   9.8003   19.959   8.5074 3.844402 12.97770 
1 1 1   16   35    9 o   42.428   6.7123   22.789   5.5542   20.356   8.1959   24.854   7.5530   39.466   10.282   45.390   8.6316 -5.923450 13.42456 
1 1 1   16   35   10 o   21.838   6.6143   2.7841   5.1824   1.0033   7.1947   4.7044   7.4713   20.377   8.9997   23.299   9.6954 -2.921774 13.22855 
1 1 1   16   35   11 o   25.098   6.8109   7.3140   4.8216   8.3806   6.1221   5.5719   7.8243   26.135   9.2912   24.060   9.9614 2.074890 13.62189 
1 1 1   16   35   12 o   21.936   6.5665   2.5430   5.1859   7.7768   7.5961  -2.0257   7.0971   25.629   10.097   18.244   8.3975 7.385809 13.13297 
1 1 1   16   35   13 o   27.627   10.615   10.156   8.2730   10.156   8.2730  ?   ?    27.627   10.615  ?   ?       ?      ? 
1 1 1   16   35   14 o   24.861   7.2831   5.8715   6.0145   12.048   9.3143   1.4545   7.8768   28.950   11.234   20.772   9.2724 8.177797 14.56618 
1 1 1   16   35   15 o   52.963   6.1633   35.144   6.3653   32.440   8.9552   37.904   9.0494   50.065   9.2919   55.862   8.0998 -5.796986 12.32661 
1 1 1   16   35   16 o   21.707   6.7166   2.8867   5.6941  -0.7078   8.6113   5.6793   7.5902   20.082   9.2463   23.331   9.7446 -3.249319 13.43326 
1 1 1   16   35   17 o   29.057   7.7511   12.369   6.1460   13.457   8.9600   11.402   8.4463   29.918   11.163   28.195   10.757 1.723318 15.50229 
1 1 1   16   35   18 o   21.084   6.5288   2.6302   5.3420   0.0264   7.6523   5.1052   7.4607   19.502   8.8797   22.667   9.5736 -3.164745 13.05765 
1 1 1   16   35   19 o   21.425   9.3871   0.0000   0.0000  ?   ?    3.2757   7.6733  ?   ?    21.425   9.3871      ?      ? 
1 1 1   16   35   20 o   20.444   6.4703  -0.8147   5.7573   7.7079   8.5001  -8.0384   7.8256   24.851   10.341   16.036   7.7791 8.815315 12.94063 
1 1 1   16   35   21 o   17.445   8.4241  -6.2207   8.8559  -6.2207   8.8559  ?   ?    17.445   8.4241  ?   ?       ?      ? 
1 1 1   16   36    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   36    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   36    2 o   38.266   8.9477   18.071   6.7323   18.071   6.7323  ?   ?    38.266   8.9477  ?   ?       ?      ? 
1 1 1   16   36    3 o   20.312   9.0145   0.5890   7.3364   0.5890   7.3364  ?   ?    20.312   9.0145  ?   ?       ?      ? 
1 1 1   16   36    4 o   16.649   7.9410  -6.1983   7.2834  -6.1983   7.2834  ?   ?    16.649   7.9410  ?   ?       ?      ? 
1 1 1   16   36    5 o   34.916   9.9779   15.989   7.3181   15.989   7.3181  ?   ?    34.916   9.9779  ?   ?       ?      ? 
1 1 1   16   36    6 o   17.482   5.7080  -2.5753   4.6856  -3.8767   6.9274  -1.4777   6.3616   17.181   8.0476   17.784   8.0970 -0.6026993 11.41596 
1 1 1   16   36    7 o   71.229   4.2020   55.683   5.9854   55.434   8.3956   55.941   8.5355   71.108   5.9034   71.350   5.9814 -0.2416000 8.404018 
1 1 1   16   36    8 o   20.985   6.3095   2.9609   4.6293   2.3973   6.3815   3.5870   6.7258   20.362   8.7358   21.609   9.1064 -1.246195 12.61903 
1 1 1   16   36    9 o   54.735   5.0192   34.432   5.4930   33.784   7.7901   35.074   7.7467   54.123   7.1967   55.347   6.9983 -1.224125 10.03837 
1 1 1   16   36   10 o   19.952   6.2522   1.2076   4.9632   2.1832   6.9372   0.1846   7.1038   20.534   8.9616   19.370   8.7205 1.163992 12.50434 
1 1 1   16   36   11 o   30.347   10.330   0.0000   0.0000  ?   ?    12.937   7.5083  ?   ?    30.347   10.330      ?      ? 
1 1 1   16   36   12 o   29.484   7.1375   12.081   5.2461   8.5596   7.5571   15.357   7.2884   25.814   10.098   33.154   10.090 -7.340475 14.27505 
1 1 1   16   36   13 o   88.540   5.7201   86.885   10.129   86.885   10.129  ?   ?    88.540   5.7201  ?   ?       ?      ? 
1 1 1   16   36   14 o   43.659   6.4922   24.524   6.1673   44.443   9.3698   9.2968   8.1921   60.906   7.6920   26.413   10.461 34.49313 12.98433 
1 1 1   16   36   15 o   84.919   4.2812   81.099   7.2652   81.332   10.481   80.884   10.080   84.844   6.1768   84.994   5.9296 -0.1500626 8.562326 
1 1 1   16   36   16 o   62.030   5.0043   45.303   6.1669   44.011   9.1316   46.387   8.3617   60.598   7.5345   63.462   6.5880 -2.863625 10.00851 
1 1 1   16   36   17 o   36.395   7.1450   19.098   5.9402   28.032   8.4733   10.463   8.3299   45.679   9.5811   27.112   10.602 18.56787 14.29007 
1 1 1   16   36   18 o   51.740   6.4209   34.482   6.4492   28.933   8.7196   41.184   9.5825   46.109   9.7552   57.370   8.3516 -11.26038 12.84180 
1 1 1   16   36   19 o   16.950   8.0886   0.0000   0.0000  ?   ?   -4.3372   7.5810  ?   ?    16.950   8.0886      ?      ? 
1 1 1   16   36   20 f   25.626   7.4591   10.840   6.1771   8.6188   8.4958   13.332   8.9972   23.922   10.165   27.330   10.919 -3.408245 14.91813 
1 1 1   16   37    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   37    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   37    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   37    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   37    4 o   27.951   7.7356   9.5693   4.4680   9.5693   4.4680  ?   ?    27.951   7.7356  ?   ?       ?      ? 
1 1 1   16   37    5 o   48.281   7.8739   27.795   7.6032   27.795   7.6032  ?   ?    48.281   7.8739  ?   ?       ?      ? 
1 1 1   16   37    6 o   38.319   9.2355   19.158   7.0052   19.158   7.0052  ?   ?    38.319   9.2355  ?   ?       ?      ? 
1 1 1   16   37    7 o   26.696   10.139   9.4332   7.4761   9.4332   7.4761  ?   ?    26.696   10.139  ?   ?       ?      ? 
1 1 1   16   37    8 o   35.443   6.5008   16.957   4.9464   23.062   6.9186   10.572   7.0747   43.043   8.3343   27.844   9.9789 15.19880 13.00154 
1 1 1   16   37    9 o   41.286   6.6668   22.759   5.3982   20.076   7.9462   25.058   7.3562   37.930   10.237   44.642   8.5437 -6.712383 13.33358 
1 1 1   16   37   10 o   19.126   5.9013  -4.4144   5.1752 -18.1020   7.4761   8.1786   7.1710   12.917   6.4998   25.335   9.8515 -12.41769 11.80252 
1 1 1   16   37   11 o   62.413   7.0447   0.0000   0.0000  ?   ?    45.439   8.7935  ?   ?    62.413   7.0447      ?      ? 
1 1 1   16   37   12 o   42.728   6.5447   24.191   5.4422   20.831   7.8306   27.329   7.5689   38.791   10.024   46.666   8.4174 -7.874718 13.08948 
1 1 1   16   37   13 o   58.967   4.7054   37.836   5.3776   50.623   9.0743   30.915   6.6763   65.931   6.8817   52.002   6.4192 13.92891 9.410822 
1 1 1   16   37   14 o   19.715   6.2412   0.6661   5.2850  -5.2190   8.5880   4.2531   6.7049   17.922   8.5659   21.508   9.0795 -3.585899 12.48246 
1 1 1   16   37   15 o   44.669   6.6868   26.238   5.7756   32.362   8.7708   21.550   7.6745   49.732   9.1616   39.607   9.7426 10.12440 13.37359 
1 1 1   16   37   16 o   28.434   7.5672   12.164   5.8672   11.626   8.5524   12.642   8.0642   27.870   10.775   28.997   10.628 -1.126568 15.13438 
1 1 1   16   37   17 o   24.983   7.0145   8.7125   5.2949   11.019   7.5588   6.4900   7.4195   26.959   10.208   23.007   9.6235 3.951811 14.02897 
1 1 1   16   37   18 o   29.725   7.3044   15.115   5.8466   8.6404   8.6354   20.594   7.9443   23.831   10.191   35.619   10.467 -11.78807 14.60884 
1 1 1   16   38    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   38    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   38    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   38    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   38    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   38    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   38    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   38    7 f   31.549   10.322   14.271   7.4957   14.271   7.4957  ?   ?    31.549   10.322  ?   ?       ?      ? 
1 1 1   16   38    8 o   56.318   7.4418   37.698   8.3821   37.698   8.3821  ?   ?    56.318   7.4418  ?   ?       ?      ? 
1 1 1   16   38    9 o   67.260   6.1111   51.077   8.2207   51.077   8.2207  ?   ?    67.260   6.1111  ?   ?       ?      ? 
1 1 1   16   38   10 o   60.615   4.6249   42.302   5.5656   41.745   8.3184   42.754   7.4887   59.724   6.9640   61.506   6.0878 -1.781895 9.249791 
1 1 1   16   38   11 o   61.835   7.0064   0.0000   0.0000  ?   ?    44.888   8.6648  ?   ?    61.835   7.0064      ?      ? 
1 1 1   16   38   12 o   46.800   6.4087   28.562   5.8580   33.084   8.3308   24.139   8.2388   51.884   8.0283   41.716   9.9915 10.16737 12.81735 
1 1 1   16   38   13 o   26.632   7.0685   9.1006   5.2477   14.739   8.0169   4.8736   6.9415   31.219   10.674   22.045   9.2689 9.173878 14.13707 
1 1 1   16   38   14 o   26.278   7.1949   9.5179   5.3918   13.648   8.3186   6.5253   7.0805   29.406   10.793   23.151   9.5178 6.254875 14.38987 
1 1 1   16   38   15 o   28.426   7.7106   13.739   6.1059   14.849   9.3309   12.908   8.0749   28.879   11.236   27.972   10.563 0.9075336 15.42128 
1 1 1   16   39    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   39   10 o   23.970   9.7546   7.2166   7.3619   7.2166   7.3619  ?   ?    23.970   9.7546  ?   ?       ?      ? 
1 1 1   16   39   11 o   22.767   9.6171   6.0835   7.5304   6.0835   7.5304  ?   ?    22.767   9.6171  ?   ?       ?      ? 
1 1 1   16   39   12 o   24.522   10.268   9.0208   8.4617   9.0208   8.4617  ?   ?    24.522   10.268  ?   ?       ?      ? 
1 1 1   16   40    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   40    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0    1 o   32.859   6.7720   13.916   4.4612   21.805   6.3836   6.3857   6.2372   44.908   7.7346   20.810   11.118 0.000000 0.000000 
1 1 1   17    0    2 o  118.024   3.0514  142.170   6.8877  132.885   11.279  147.690   8.6976  114.781   4.9331  121.268   3.5931 0.000000 0.000000 
1 1 1   17    0    3 o   97.965   3.4200   99.369   6.3903   87.581   10.265  106.830   8.1657   92.905   5.5658  103.024   3.9759 0.000000 0.000000 
1 1 1   17    0    4 o   21.453   6.8257   5.8229   3.7666   1.0474   5.1853   11.157   5.4804   14.001   8.8570   28.905   10.388 0.000000 0.000000 
1 1 1   17    0    5 o   17.841   7.2862   4.1267   4.1461   3.5208   5.8593   4.7343   5.8677   17.143   10.135   18.540   10.471 0.000000 0.000000 
1 1 1   17    0    6 o   54.397   4.5747   31.084   4.8264   34.809   6.8505   27.412   6.8008   57.942   6.0281   50.852   6.8828 0.000000 0.000000 
1 1 1   17    0    7 o  149.404   3.0438  226.770   8.4270  217.708   14.862  231.064   10.231  147.031   5.0671  151.777   3.3740 0.000000 0.000000 
1 1 1   17    0    8 o   95.055   3.7380   92.002   6.4162   90.433   11.788   92.662   7.6484   94.207   6.3141   95.903   4.0026 0.000000 0.000000 
1 1 1   17    0    9 o   19.675   8.2523   2.4286   4.7558   9.8667   9.9814   0.2442   5.4092   25.796   13.983   13.554   8.7684 0.000000 0.000000 
1 1 1   17    0   10 o   18.470   8.0111   3.0870   4.5452   4.8399   10.232   2.6561   5.0732   21.444   13.041   15.497   9.3086 0.000000 0.000000 
1 1 1   17    0   11 o   29.816   7.9170   13.541   4.7232   7.0673   9.9217   15.438   5.3709   23.074   13.389   36.559   8.4526 0.000000 0.000000 
1 1 1   17    0   12 o   22.371   7.9902   7.6530   4.8286   1.2199   9.4707   9.9126   5.6130   18.308   11.759   26.435   10.821 0.000000 0.000000 
1 1 1   17    0   13 o   56.535   4.5344   33.418   5.0083   35.003   7.0890   31.840   7.0766   57.990   6.2396   55.081   6.5810 0.000000 0.000000 
1 1 1   17    0   14 o   95.689   2.9650   92.264   5.6459   90.173   7.7920   94.575   8.1921   94.553   4.1375   96.825   4.2480 0.000000 0.000000 
1 1 1   17    0   15 o   55.870   4.4666   32.578   4.8801   33.427   6.9646   31.759   6.8401   56.624   6.2844   55.116   6.3488 0.000000 0.000000 
1 1 1   17    0   16 o   79.467   3.4750   64.338   5.4578   61.028   7.9338   67.312   7.5198   77.434   5.1699   81.501   4.6449 0.000000 0.000000 
1 1 1   17    0   17 o   78.176   3.4654   62.071   5.3699   60.652   7.4141   63.636   7.7880   77.243   4.8383   79.109   4.9626 0.000000 0.000000 
1 1 1   17    0   18 o  103.066   3.0105  107.481   6.1644  114.722   8.6218   99.907   8.8170  106.689   4.0534   99.443   4.4523 0.000000 0.000000 
1 1 1   17    0   19 o   65.221   4.8782   45.715   5.9498   39.068   9.4521   50.077   7.6573   60.559   8.0261   69.883   5.5471 0.000000 0.000000 
1 1 1   17    0   20 o   56.908   5.1824   34.773   5.1574   22.832   7.0756   48.309   7.5333   45.224   8.7457   68.591   5.5627 0.000000 0.000000 
1 1 1   17    0   21 o   35.453   7.0241   16.635   4.3942   19.997   5.6170   11.331   7.0547   43.244   6.9335   27.663   12.218 0.000000 0.000000 
1 1 1   17    0   22 o   37.655   9.5450   19.107   6.6193   23.135   9.8877   15.835   8.9105   42.300   13.341   33.010   13.655 0.000000 0.000000 
1 1 1   17    0   23 o   18.809   8.1941   3.4982   5.8177   0.8913   9.9472   4.8535   7.1723   18.340   11.874   19.278   11.296 0.000000 0.000000 
1 1 1   17    0   24 o  100.204   2.9506  101.567   5.8734  102.363   8.0217  100.648   8.6234  100.674   3.9977   99.734   4.3409 0.000000 0.000000 
1 1 1   17    0   25 o   21.585   6.8832   4.6623   4.5935   13.336   6.2802  -5.3175   6.7363   31.407   11.045   11.763   8.2174 0.000000 0.000000 
1 1 1   17    0   26 o   25.510   8.3339   10.035   4.6942   10.886   6.3501   9.0093   6.9704   27.086   11.570   23.933   11.998 0.000000 0.000000 
1 1 1   17    0   27 o   44.093   8.5254   20.704   5.6888   17.395   6.4474   32.331   12.088   37.771   9.8997   50.416   13.882 0.000000 0.000000 
1 1 1   17    0   28 o   21.228   8.1260   6.9453   5.2643   9.5987   6.1308  -0.5021   10.271   24.986   11.386   17.470   11.597 0.000000 0.000000 
1 1 1   17    0   29 o   20.576   7.7769   6.4988   4.5519   3.6888   6.6389   8.9917   6.2531   17.359   10.532   23.793   11.446 0.000000 0.000000 
1 1 1   17    0   30 o   18.980   7.2940   3.7548   4.9913  -6.4794   8.0907   10.043   6.3419   12.630   8.8748   25.331   11.578 0.000000 0.000000 
1 1 1   17    0   31 o   31.546   11.025   13.830   6.2828   13.830   6.2828   13.830   6.2828   31.546   11.025   31.546   11.025 0.000000 0.000000 
1 1 1   17    0   32 o   33.238   9.2475   15.946   6.1202   22.886   9.5520   11.114   7.9714   40.662   13.303   25.813   12.848 0.000000 0.000000 
1 1 1   17    0   33 o   50.442   7.0814   29.783   6.2773   36.606   9.2136   23.873   8.5756   57.827   8.1983   43.057   11.549 0.000000 0.000000 
1 1 1   17    0   34 o   42.779   8.1821   23.817   6.0290   25.736   8.9199   22.203   8.1806   44.594   11.597   40.963   11.545 0.000000 0.000000 
1 1 1   17    0   35 o   48.516   8.0284   29.479   6.7112   32.113   10.287   27.526   8.8555   50.166   11.814   46.866   10.875 0.000000 0.000000 
1 1 1   17    0   36 o   15.579   7.2998   0.1227   5.7979   3.8527   8.4717  -3.1637   7.9520   17.768   11.278   13.389   9.2708 0.000000 0.000000 
1 1 1   17    0   37 o   43.817   8.2290   26.725   6.4130   18.877   9.0302   34.711   9.1091   33.398   13.734   54.236   9.0685 0.000000 0.000000 
1 1 1   17    0   38 o   12.042   8.5481  -6.1798   7.9801  -6.1798   7.9801  -6.1798   7.9801   12.042   8.5481   12.042   8.5481 0.000000 0.000000 
1 1 1   17    0   39 o   39.469   8.9458   23.119   6.2898   19.380   8.5733   27.477   9.2562   34.411   13.227   44.527   12.048 0.000000 0.000000 
1 1 1   17    0   40 o   12.784   6.3770  -5.1719   6.0472  -6.3808   8.4028  -3.8730   8.7096   12.214   8.6925   13.354   9.3329 0.000000 0.000000 
1 1 1   17    1    0 o   11.110   7.3087  -0.3839   3.9591  -0.3839   3.9591  -0.3839   3.9591   11.110   7.3087   11.110   7.3087 0.000000 0.000000 
1 1 1   17    1    1 o   50.781   3.2829   25.921   3.3161   25.839   4.4608   26.022   4.9578   50.706   4.3987   50.856   4.8744 -0.1501389 6.565709 
1 1 1   17    1    2 o  133.957   1.8452  180.517   4.9160  188.486   6.7029  171.242   7.2316  137.184   2.4430  130.730   2.7659 6.454376 3.690317 
1 1 1   17    1    3 o   57.919   2.8560   33.703   3.3068   32.775   4.6979   34.615   4.6555   57.124   4.1120   58.715   3.9645 -1.590565 5.711919 
1 1 1   17    1    4 o   27.776   5.5856   7.9984   3.2339   8.4806   4.8733   7.6190   4.3228   28.516   8.1404   27.035   7.6506 1.481155 11.17130 
1 1 1   17    1    5 f   20.767   5.3686   3.0337   3.0460   5.7356   4.4135   0.5764   4.2091   24.198   7.9202   17.336   7.2497 6.861670 10.73721 
1 1 1   17    1    6 o  137.953   1.6785  190.552   4.6290  182.785   6.4944  198.573   6.5997  135.093   2.4037  140.812   2.3435 -5.718887 3.357000 
1 1 1   17    1    7 o   54.558   3.3436   30.076   3.6172   28.879   5.4212   31.036   4.8562   53.551   5.0617   55.564   4.3699 -2.013336 6.687106 
1 1 1   17    1    8 o   60.967   2.9080   36.335   3.4432   41.508   5.7295   33.411   4.3080   64.245   4.4591   57.688   3.7339 6.557594 5.815924 
1 1 1   17    1    9 o   50.135   3.6665   25.124   3.6605   22.442   4.9354   28.404   5.4573   47.182   5.2302   53.088   5.1399 -5.905346 7.333051 
1 1 1   17    1   10 o   82.102   2.3920   67.610   3.9266   69.826   5.6229   65.501   5.4857   83.416   3.3704   80.789   3.3951 2.627045 4.783960 
1 1 1   17    1   11 o  168.101   1.7484  283.194   5.8767  277.140   8.3284  289.198   8.2935  166.307   2.5039  169.895   2.4408 -3.587936 3.496708 
1 1 1   17    1   12 o   66.419   2.6389   43.945   3.4850   47.748   5.2876   41.025   4.6339   68.929   3.8355   63.909   3.6254 5.019878 5.277769 
1 1 1   17    1   13 o  227.783   1.8178  520.169   7.9876  519.577   13.161  520.515   10.050  227.611   2.8910  227.955   2.2045 -0.3440094 3.635642 
1 1 1   17    1   14 o   61.141   2.9657   37.599   3.6239   39.585   5.1649   35.674   5.0858   62.737   4.1163   59.544   4.2706 3.193233 5.931470 
1 1 1   17    1   15 o  143.172   1.8956  206.068   5.4008  198.495   7.9611  212.525   7.3512  140.709   2.8289  145.635   2.5239 -4.925369 3.791110 
1 1 1   17    1   16 o   19.614   5.5512   2.0013   3.2970   1.9643   4.7007   2.0371   4.6255   19.633   7.8722   19.595   7.8288 0.3785706E-01 11.10233 
1 1 1   17    1   17 o   59.530   2.9816   35.793   3.5326   31.600   4.9759   40.054   5.0162   55.981   4.4442   63.079   3.9762 -7.097351 5.963296 
1 1 1   17    1   18 o   81.034   2.3987   65.994   3.8874   66.047   5.4781   65.941   5.5174   81.068   3.3787   81.000   3.4058 0.6790161E-01 4.797421 
1 1 1   17    1   19 o  112.177   2.6643  124.944   5.9065  116.433   7.6815  137.257   9.2386  107.602   3.5694  116.754   3.9565 -9.152061 5.328624 
1 1 1   17    1   20 o  162.574   2.0739  265.383   6.7424  266.035   9.6227  264.753   9.4500  162.765   2.9560  162.383   2.9098 0.3820496 4.147875 
1 1 1   17    1   21 o   81.727   2.5851   66.874   4.1773   69.596   6.4660   64.923   5.4727   83.111   3.8900   80.342   3.4058 2.768547 5.170246 
1 1 1   17    1   22 o   64.414   3.9628   41.869   4.7965   41.286   5.8398   43.079   8.4087   63.904   4.5692   64.923   6.4759 -1.018913 7.925541 
1 1 1   17    1   23 o   99.381   2.2032   98.849   4.3655   93.704   5.8958  105.092   6.4949   96.543   3.0535  102.218   3.1770 -5.675873 4.406473 
1 1 1   17    1   24 o  101.566   2.3267  103.465   4.6351  106.086   7.3494  101.735   5.9727  102.562   3.5829  100.570   2.9694 1.992226 4.653455 
1 1 1   17    1   25 o   31.408   6.0330   11.630   3.7738   6.8479   7.4893   13.258   4.3691   27.488   10.216   35.328   6.4206 -7.839613 12.06593 
1 1 1   17    1   26 o  112.572   2.1296  128.086   4.7368  125.488   7.2448  130.026   6.2603  111.498   3.2488  113.645   2.7543 -2.147041 4.259250 
1 1 1   17    1   27 o   85.877   2.2508   74.414   3.8623   79.074   5.5459   70.025   5.3820   88.499   3.1333   83.256   3.2322 5.242638 4.501649 
1 1 1   17    1   28 o   42.271   4.3411   19.371   3.3539   27.610   4.8213   11.645   4.6686   51.943   4.6409   32.599   7.3377 19.34394 8.682160 
1 1 1   17    1   29 o   27.838   5.7962   8.0916   3.4243   5.9287   4.3540   11.599   5.5442   23.697   7.8666   31.979   8.5147 -8.281464 11.59241 
1 1 1   17    1   30 o   25.584   5.9969   7.0077   3.5848   6.0268   4.9242   8.1136   5.2287   24.108   8.3558   27.059   8.6042 -2.950743 11.99380 
1 1 1   17    1   31 f   20.309   5.7595   2.8716   3.5546   2.2627   4.8265   3.5933   5.2546   19.352   7.8906   21.267   8.3919 -1.914188 11.51896 
1 1 1   17    1   32 o   49.177   4.1878   25.728   4.0699   23.921   6.0974   27.180   5.4657   47.373   6.4356   50.982   5.3604 -3.609074 8.375622 
1 1 1   17    1   33 o   22.335   6.0966   4.2049   4.0494   7.1136   5.5877   0.9874   5.8767   25.306   8.8884   19.363   8.3468 5.943657 12.19316 
1 1 1   17    1   34 o   46.419   4.8955   24.264   4.3888   21.369   6.3645   26.889   6.0601   43.024   7.6724   49.814   6.0826 -6.790688 9.791018 
1 1 1   17    1   35 f   23.289   6.2938   5.5278   4.1420   3.9439   5.8922   7.0750   5.8238   21.642   8.7572   24.935   9.0421 -3.292238 12.58764 
1 1 1   17    1   36 o   20.952   5.9978   3.5242   4.0067   5.9610   5.6733   1.0993   5.6593   23.255   8.8323   18.650   8.1169 4.605288 11.99556 
1 1 1   17    1   37 o   42.426   6.2534   21.507   4.8734   18.688   5.8913   27.619   8.6737   39.226   7.7860   45.626   9.7877 -6.400013 12.50684 
1 1 1   17    1   38 o   26.760   6.4096   9.4158   4.0846   9.6265   5.5088   9.1585   6.0873   27.152   8.8485   26.367   9.2757 0.7853489 12.81929 
1 1 1   17    1   39 o   33.716   6.9936   16.576   5.0958   13.825   8.7100   18.007   6.2835   30.073   11.043   37.360   8.5846 -7.287359 13.98726 
1 1 1   17    1   40 o   16.556   5.4540  -4.0935   4.7960 -13.8232   7.7842   1.8597   6.0889   14.151   7.0373   18.961   8.3344 -4.809705 10.90804 
1 1 1   17    2    0 o  187.516   2.6525  352.154   9.9433  352.154   9.9433  352.154   9.9433  187.516   2.6525  187.516   2.6525 0.000000 0.000000 
1 1 1   17    2    1 o   25.313   5.5434   6.0641   3.3621   9.9024   4.7192   2.1079   4.7911   30.639   7.7035   19.988   7.9734 10.65083 11.08687 
1 1 1   17    2    2 o   41.249   3.7133   17.134   3.0628   17.040   4.2856   17.232   4.3787   41.135   5.2091   41.362   5.2932 -0.2264023 7.426524 
1 1 1   17    2    3 o   53.505   2.9123   28.872   3.1032   26.923   4.4964   30.645   4.2882   51.761   4.3434   55.250   3.8807 -3.488899 5.824554 
1 1 1   17    2    4 o   84.099   2.2129   70.920   3.7211   68.925   5.2583   72.920   5.2665   82.912   3.1710   85.287   3.0875 -2.374817 4.425862 
1 1 1   17    2    5 o   84.155   2.2305   69.527   3.6842   78.536   5.9294   63.862   4.7021   88.489   3.3503   79.822   2.9454 8.666893 4.460932 
1 1 1   17    2    6 o   89.455   2.1485   80.270   3.8399   81.433   5.3349   79.019   5.5313   90.134   2.9594   88.776   3.1153 1.357491 4.296902 
1 1 1   17    2    7 o   75.627   2.4546   57.116   3.6563   58.911   5.7283   55.882   4.7496   76.605   3.7389   74.650   3.1813 1.955544 4.909131 
1 1 1   17    2    8 o  151.451   1.7738  229.012   5.2256  233.098   8.4709  226.502   6.6395  152.507   2.7772  150.395   2.2074 2.111954 3.547597 
1 1 1   17    2    9 o  155.032   1.8711  241.141   5.7875  245.441   7.9545  236.305   8.4362  156.515   2.5411  153.549   2.7471 2.965683 3.742171 
1 1 1   17    2   10 o  176.657   1.8521  312.589   6.5105  311.206   8.7678  314.289   9.7202  176.240   2.4875  177.074   2.7447 -0.8340149 3.704138 
1 1 1   17    2   11 o  118.280   1.9640  140.240   4.6456  137.445   6.5382  143.089   6.6021  117.089   2.7920  119.472   2.7630 -2.382622 3.928045 
1 1 1   17    2   12 o   97.712   2.1368   94.037   4.0082  101.854   6.8031   89.881   4.9606  100.728   3.3770   94.695   2.6192 6.032379 4.273674 
1 1 1   17    2   13 o  107.569   2.0682  116.888   4.3024  112.717   6.9806  119.443   5.4635  105.968   3.2937  109.171   2.5023 -3.202858 4.136420 
1 1 1   17    2   14 o   95.478   2.0308   91.426   3.8531   91.290   5.7834   91.535   5.1667   95.399   3.0312   95.557   2.7035 -0.1578522 4.061638 
1 1 1   17    2   15 o   26.497   5.2914   6.7024   3.0875   11.227   4.7296   3.3424   4.0759   32.590   7.4202   20.404   7.5456 12.18573 10.58279 
1 1 1   17    2   16 o  113.573   2.0975  129.312   4.7258  128.799   6.2891  129.978   7.1621  113.336   2.7745  113.809   3.1466 -0.4733353 4.195097 
1 1 1   17    2   17 o   67.151   2.9792   44.797   3.9481   41.776   5.1148   49.249   6.2100   64.418   3.9700   69.884   4.4431 -5.465363 5.958363 
1 1 1   17    2   18 o  126.388   2.0938  160.667   5.2437  162.783   6.9835  157.931   7.9397  127.379   2.7412  125.398   3.1658 1.980698 4.187671 
1 1 1   17    2   19 o   58.633   3.3502   34.826   3.9136   36.227   5.3761   33.246   5.7082   59.921   4.4860   57.344   4.9772 2.576866 6.700442 
1 1 1   17    2   20 o   81.847   2.7255   65.800   4.2805   73.301   7.3105   61.887   5.2803   85.239   4.2882   78.454   3.3652 6.784714 5.451015 
1 1 1   17    2   21 o   33.573   5.0275   11.855   3.3589   16.350   4.8429   7.6897   4.6625   40.070   6.0431   27.077   8.0365 12.99265 10.05508 
1 1 1   17    2   22 o   79.070   2.5636   63.529   4.0093   58.157   5.9722   67.936   5.4095   75.951   3.9316   82.188   3.2909 -6.237061 5.127166 
1 1 1   17    2   23 o   22.846   6.1331   3.5393   4.1884  -2.3185   6.9294   6.9115   5.2575   19.508   8.7027   26.184   8.6443 -6.675972 12.26626 
1 1 1   17    2   24 o   23.606   5.8687   5.0830   3.6659   0.9140   5.9023   7.7014   4.6776   20.255   8.5331   26.957   8.0594 -6.702520 11.73740 
1 1 1   17    2   25 o   65.985   2.7405   44.024   3.6092   48.055   5.1915   40.254   5.0211   68.928   3.7659   63.043   3.9823 5.884995 5.480965 
1 1 1   17    2   26 o   47.210   3.9697   22.331   3.6943   26.568   5.8619   19.540   4.7582   50.793   5.7704   43.628   5.4532 7.165440 7.939456 
1 1 1   17    2   27 o   32.299   5.2789   11.194   3.4022   7.5183   4.5874   15.687   5.0719   26.396   7.9995   38.201   6.8902 -11.80536 10.55780 
1 1 1   17    2   28 o   91.311   2.2613   84.232   4.1250   90.035   5.9212   78.761   5.7498   94.383   3.1368   88.240   3.2581 6.143654 4.522675 
1 1 1   17    2   29 o   17.893   5.1185   0.4840   3.1872  -4.1104   4.6562   4.5349   4.3721   14.048   6.5833   21.737   7.8393 -7.688984 10.23691 
1 1 1   17    2   30 o   45.918   5.0701   22.405   4.2803   21.549   5.2212   24.160   7.4745   45.399   5.7503   46.437   8.3521 -1.037407 10.14025 
1 1 1   17    2   31 o   45.167   5.2402   23.247   4.2549   24.847   5.2466   20.175   7.2726   48.705   5.3861   41.628   8.9905 7.076946 10.48043 
1 1 1   17    2   32 o   32.964   5.4378   10.920   3.9527   21.332   6.2235   3.8802   5.1173   44.476   6.9965   21.452   8.3262 23.02330 10.87554 
1 1 1   17    2   33 o   50.677   4.2408   27.607   4.2754   29.837   5.9463   25.222   6.1514   53.013   5.6083   48.340   6.3626 4.673286 8.481512 
1 1 1   17    2   34 o   34.190   6.1341   14.106   4.2267   16.432   6.1060   11.966   5.8568   37.098   8.4204   31.281   8.9222 5.816881 12.26819 
1 1 1   17    2   35 o   37.467   5.5574   16.234   4.1568   10.047   5.6219   23.695   6.1739   28.653   8.8908   46.280   6.6701 -17.62769 11.11471 
1 1 1   17    2   36 o   32.516   6.8183   14.280   4.8565   16.096   6.1075   11.156   8.0090   36.034   8.5850   28.999   10.595 7.034645 13.63668 
1 1 1   17    2   37 o   48.940   4.5343   27.120   4.4204   24.504   6.2227   29.784   6.2804   46.272   6.7241   51.608   6.0848 -5.335976 9.068555 
1 1 1   17    2   38 o   45.331   6.6836   23.625   6.0595   23.625   6.0595  ?   ?    45.331   6.6836  ?   ?       ?      ? 
1 1 1   17    2   39 o   31.433   6.9466   12.939   4.6541   18.106   8.0361   10.331   5.7091   35.093   10.578   27.774   9.0068 7.319004 13.89324 
1 1 1   17    2   40 o   21.440   6.0162   4.4724   3.9672   1.2981   5.2729   8.6136   6.0226   17.700   7.7680   25.181   9.1889 -7.481480 12.03241 
1 1 1   17    3    0 o  348.426   2.9004  1215.58   20.209  1215.58   20.209  1215.58   20.209  348.426   2.9004  348.426   2.9004 0.000000 0.000000 
1 1 1   17    3    1 o  107.530   1.9726  115.693   4.2094  117.196   6.3814  114.536   5.6006  108.135   2.9507  106.926   2.6189 1.208694 3.945270 
1 1 1   17    3    2 o  249.074   1.8707  622.581   9.2564  611.907   13.854  631.189   12.441  247.115   2.8031  251.034   2.4779 -3.919312 3.741320 
1 1 1   17    3    3 o   58.323   3.1228   35.436   3.5109   26.976   5.2583   42.242   4.7161   51.764   5.0791   64.882   3.6344 -13.11785 6.245501 
1 1 1   17    3    4 o   60.432   3.1614   36.720   3.8199   36.392   5.4544   37.036   5.3514   60.163   4.5330   60.702   4.4080 -0.5389786 6.322845 
1 1 1   17    3    5 o  119.319   2.0842  142.474   4.9693  134.695   6.8838  150.940   7.1809  115.922   2.9692  122.717   2.9258 -6.795692 4.168491 
1 1 1   17    3    6 o   31.660   5.0043   11.831   3.2756   3.8901   5.3690   16.539   4.1341   22.795   8.6113   40.525   5.1007 -17.73051 10.00855 
1 1 1   17    3    7 f  255.496   1.8502  659.094   9.2236  630.075   14.585  678.436   11.907  250.716   2.9086  260.277   2.2874 -9.561493 3.700322 
1 1 1   17    3    8 o   24.026   5.5196   4.1158   3.2243   10.057   5.3453   0.7173   4.0426   30.890   8.4224   17.162   7.1362 13.72818 11.03913 
1 1 1   17    3    9 o  150.416   1.8873  228.065   5.6208  216.292   8.4463  237.423   7.5304  146.885   2.8751  153.946   2.4458 -7.061127 3.774680 
1 1 1   17    3   10 o   77.365   2.5997   60.140   4.0190   60.990   5.5937   59.233   5.7784   77.938   3.5886   76.792   3.7624 1.146408 5.199335 
1 1 1   17    3   11 o  175.653   1.8640  310.101   6.4721  303.437   9.8828  315.105   8.5641  173.964   2.8405  177.342   2.4146 -3.378006 3.728046 
1 1 1   17    3   12 o   31.526   5.8053   10.208   3.6497   12.585   5.8077   8.6570   4.6920   34.381   8.4864   28.670   7.9237 5.710445 11.61052 
1 1 1   17    3   13 o  119.729   2.1152  144.702   5.0146  136.554   7.5205  151.224   6.7289  116.645   3.2237  122.813   2.7395 -6.167419 4.230452 
1 1 1   17    3   14 o   93.703   2.3223   85.299   4.2325  100.062   7.0380   76.935   5.2974   99.826   3.5251   87.580   3.0243 12.24616 4.644674 
1 1 1   17    3   15 o   37.688   4.5417   14.579   3.3338   16.635   4.8344   12.715   4.6034   40.557   5.9599   34.819   6.8547 5.738171 9.083354 
1 1 1   17    3   16 o   19.156   5.6704   0.3968   3.5697   2.4566   5.7969  -0.8614   4.5307   21.766   8.7359   16.546   7.2316 5.219784 11.34070 
1 1 1   17    3   17 o   55.976   3.1421   31.634   3.5126   30.881   5.0687   32.329   4.8722   55.320   4.5812   56.632   4.3016 -1.311790 6.284255 
1 1 1   17    3   18 o   64.675   3.1433   42.184   4.0632   40.163   5.7100   44.258   5.7832   63.095   4.5249   66.254   4.3644 -3.159119 6.286696 
1 1 1   17    3   19 o  191.090   1.8811  365.528   7.1026  361.320   9.3230  371.349   10.965  189.827   2.4557  192.353   2.8501 -2.526245 3.762104 
1 1 1   17    3   20 o   27.485   6.0021   7.8471   3.5986   7.4968   5.6471   8.0867   4.6695   27.288   8.9589   27.682   7.9898 -0.3944778 12.00412 
1 1 1   17    3   21 o   75.599   2.6965   58.385   4.0095   51.950   6.0355   63.469   5.3642   71.757   4.2055   79.440   3.3763 -7.682411 5.393075 
1 1 1   17    3   22 o   26.273   6.2960   5.8836   3.8313   10.037   6.6139   3.7860   4.7003   30.897   9.6546   21.649   8.0837 9.247744 12.59198 
1 1 1   17    3   23 o   86.019   2.3967   74.246   4.1159   68.832   5.6483   80.376   6.0099   82.682   3.4157   89.356   3.3629 -6.674210 4.793321 
1 1 1   17    3   24 o   80.958   2.3640   66.050   3.8269   65.672   5.4557   66.415   5.3694   80.723   3.3792   81.192   3.3066 -0.4687576 4.727900 
1 1 1   17    3   25 o  143.328   2.2339  204.909   6.2874  218.468   10.014  196.085   8.0782  147.106   3.4036  139.549   2.8944 7.556503 4.467871 
1 1 1   17    3   26 o  136.438   1.7980  187.220   4.9059  183.449   6.9062  191.062   6.9703  135.047   2.5570  137.830   2.5286 -2.782379 3.596087 
1 1 1   17    3   27 o   81.255   2.3457   66.717   3.8110   68.501   5.4648   65.028   5.3173   82.311   3.3196   80.199   3.3151 2.112534 4.691422 
1 1 1   17    3   28 o   86.774   2.9070   76.078   4.6365   78.273   8.4635   75.136   5.5421   87.355   4.8443   86.194   3.2149 1.160782 5.814028 
1 1 1   17    3   29 o   31.525   5.0237   11.121   3.2949   16.285   4.6124   5.7393   4.7084   39.448   5.8461   23.601   8.1716 15.84755 10.04750 
1 1 1   17    3   30 o   52.278   3.7789   28.412   3.9273   24.546   5.4649   32.540   5.6476   48.489   5.6352   56.067   5.0364 -7.578262 7.557869 
1 1 1   17    3   31 o   23.222   5.9495   5.4301   3.5643   5.0513   4.9876   5.8255   5.0954   22.701   8.3545   23.742   8.4728 -1.041031 11.89900 
1 1 1   17    3   32 o   50.777   4.8204   27.523   4.8281   26.515   6.2856   28.974   7.5402   49.913   6.2965   51.641   7.3007 -1.727882 9.640847 
1 1 1   17    3   33 o   29.833   6.1285   10.461   4.2883   15.924   5.9230   4.4424   6.2167   36.920   8.2335   22.746   9.0797 14.17407 12.25693 
1 1 1   17    3   34 o   27.959   5.9568   8.5665   3.8440   14.444   5.9033   4.2399   5.0650   34.605   8.5647   21.313   8.2812 13.29185 11.91353 
1 1 1   17    3   35 o   18.334   5.8506  -0.8701   4.4879   0.7289   5.5557  -3.8734   7.6139   18.441   8.0342   18.227   8.5071 0.2137108 11.70126 
1 1 1   17    3   36 o   17.080   5.4943  -1.4264   4.1166  -2.2154   5.6457  -0.5305   6.0155   16.295   7.4959   17.866   8.0350 -1.571161 10.98863 
1 1 1   17    3   37 o   48.648   4.4472   26.357   4.2338   19.984   5.7089   34.146   6.3113   41.669   6.8502   55.626   5.6730 -13.95696 8.894304 
1 1 1   17    3   38 o   22.254   6.5414   4.1054   4.5638   8.4438   7.9262   1.9537   5.5820   25.645   10.247   18.864   8.1332 6.781410 13.08278 
1 1 1   17    3   39 o   24.810   6.3360   7.4034   4.2711   11.855   6.2083   3.4027   5.8852   29.389   9.3787   20.231   8.5217 9.157852 12.67193 
1 1 1   17    3   40 o   35.140   6.2203   16.783   4.4878   12.213   6.2926   21.514   6.4022   29.236   9.4535   41.044   8.0872 -11.80782 12.44069 
1 1 1   17    4    0 o  352.315   2.9293  1242.91   20.637  1242.91   20.637  1242.91   20.637  352.315   2.9293  352.315   2.9293 0.000000 0.000000 
1 1 1   17    4    1 o  221.937   1.6899  492.966   7.4980  504.479   10.797  482.241   10.421  224.436   2.4053  219.438   2.3744 4.998199 3.379871 
1 1 1   17    4    2 o  207.708   1.6613  432.022   6.9002  433.485   9.8572  430.616   9.6624  208.050   2.3689  207.365   2.3298 0.6847992 3.322633 
1 1 1   17    4    3 o  188.311   1.7928  354.424   6.6863  349.693   8.8312  360.777   10.235  186.863   2.3630  189.759   2.6969 -2.896088 3.585671 
1 1 1   17    4    4 o  102.280   2.0585  104.061   4.1819   98.583   5.5419  111.306   6.3731   99.186   2.7937  105.373   3.0240 -6.187523 4.116989 
1 1 1   17    4    5 o  102.805   1.9645  105.806   3.9762  106.491   6.2034  105.329   5.1803  103.068   3.0094  102.541   2.5260 0.5268555 3.928977 
1 1 1   17    4    6 o   98.321   3.0475  100.725   4.6141   91.607   10.569  102.872   5.1286   95.307   5.5449  101.336   2.5305 -6.029114 6.095028 
1 1 1   17    4    7 o   37.627   5.9156   18.623   3.7116   6.8302   8.6474   21.286   4.1094   29.247   10.956   46.006   4.4661 -16.75861 11.83112 
1 1 1   17    4    8 o  138.880   2.0745  192.031   5.2316  196.560   9.7594  190.205   6.1973  139.948   3.4868  137.812   2.2485 2.136398 4.148901 
1 1 1   17    4    9 o   74.301   2.9693   56.077   3.9459   54.216   7.4365   56.806   4.6553   73.342   5.0697   75.259   3.0928 -1.916840 5.938647 
1 1 1   17    4   10 o  142.668   1.8288  205.544   5.0288  197.978   8.2237  210.063   6.3556  140.512   2.9263  144.824   2.1943 -4.311722 3.657623 
1 1 1   17    4   11 o   71.134   2.7039   50.975   3.7676   50.206   5.9389   51.492   4.8740   70.649   4.2031   71.620   3.4027 -0.9712296 5.407822 
1 1 1   17    4   12 o   65.790   3.0096   43.318   3.8583   44.599   6.2396   42.525   4.9095   66.529   4.6894   65.051   3.7736 1.478790 6.019154 
1 1 1   17    4   13 o  143.514   1.8520  206.861   5.1411  204.820   8.3961  208.085   6.5028  142.902   2.9377  144.125   2.2560 -1.222595 3.703986 
1 1 1   17    4   14 o   53.042   3.6659   29.440   3.6663   24.871   6.0380   32.108   4.6143   49.574   6.0899   56.511   4.0826 -6.937424 7.331757 
1 1 1   17    4   15 o   20.618   5.7680   2.4273   3.3308   2.9520   5.8790   2.1792   4.0422   22.406   8.8655   18.830   7.3811 3.575603 11.53597 
1 1 1   17    4   16 o  108.526   2.1022  118.046   4.5380  119.435   6.7997  116.929   6.0936  109.084   3.1168  107.969   2.8219 1.114441 4.204433 
1 1 1   17    4   17 o   31.520   5.5194   10.584   3.4665   9.8213   4.8499   11.380   4.9565   30.363   7.9088   32.677   7.7011 -2.313902 11.03886 
1 1 1   17    4   18 o  180.064   1.8423  322.679   6.5457  310.661   8.5148  340.041   10.235  176.034   2.4185  184.095   2.7797 -8.061310 3.684580 
1 1 1   17    4   19 o   39.604   4.7697   16.492   3.6271   14.612   5.4346   18.002   4.8707   37.101   7.5860   42.107   5.7837 -5.005955 9.539373 
1 1 1   17    4   20 o   75.250   3.1105   55.993   4.4280   60.747   7.7577   53.695   5.3928   77.467   5.0071   73.034   3.6920 4.433022 6.221090 
1 1 1   17    4   21 o  101.344   2.1950  103.683   4.4021   99.694   6.6570  106.782   5.8682   99.565   3.3430  103.124   2.8452 -3.558594 4.389906 
1 1 1   17    4   22 f   35.815   4.8444   13.581   3.3567   8.8047   4.6619   18.724   4.8370   28.727   7.8803   42.904   5.6370 -14.17712 9.688897 
1 1 1   17    4   23 o  106.859   2.1040  114.760   4.4876  114.268   6.1483  115.322   6.5650  106.631   2.8830  107.087   3.0653 -0.4560776 4.208029 
1 1 1   17    4   24 o   72.420   2.5514   52.905   3.6935   53.604   5.3259   52.257   5.1266   72.872   3.6543   71.968   3.5617 0.9047852 5.102889 
1 1 1   17    4   25 o   85.575   2.2850   73.875   3.9107   74.127   5.5487   73.627   5.5126   85.719   3.2366   85.432   3.2263 0.2871323 4.569952 
1 1 1   17    4   26 f   99.285   2.2018   99.224   4.3322   97.866   5.7341  101.028   6.6126   98.550   2.9092  100.019   3.3057 -1.468590 4.403526 
1 1 1   17    4   27 o   51.160   3.6266   26.727   3.6699   27.877   5.6706   25.899   4.8140   52.014   5.4511   50.306   4.7848 1.708046 7.253166 
1 1 1   17    4   28 o   62.520   2.8325   39.867   3.5163   34.041   4.9168   45.967   5.0309   57.764   4.2560   67.276   3.7390 -9.512604 5.665083 
1 1 1   17    4   29 o   23.282   5.9723   1.2841   4.0009   11.912   6.8908  -4.1205   4.9140   32.046   9.8229   14.517   6.7958 17.52937 11.94458 
1 1 1   17    4   30 o   22.572   5.8529  -0.1309   3.9812   11.722   6.8432  -6.1952   4.8948   31.784   9.7984   13.359   6.4044 18.42562 11.70575 
1 1 1   17    4   31 o   25.091   5.8080   5.3450   3.8084   0.0473   5.0479   12.345   5.8024   17.609   7.6651   32.572   8.7280 -14.96271 11.61603 
1 1 1   17    4   32 o   31.090   6.0961   10.963   4.0005   14.651   5.9598   7.9394   5.3971   35.587   8.4818   26.593   8.7583 8.993841 12.19214 
1 1 1   17    4   33 o   30.580   9.2934   11.326   6.1856   11.326   6.1856  ?   ?    30.580   9.2934  ?   ?       ?      ? 
1 1 1   17    4   34 o   23.309   6.5092   4.8287   4.8526   8.2491   5.9795  -1.7689   8.3047   26.431   9.2032   20.188   9.2076 6.242853 13.01847 
1 1 1   17    4   35 o   28.012   6.4659   9.5697   4.2216   11.566   6.0379   7.6600   5.9048   30.456   9.1670   25.569   9.1213 4.886858 12.93178 
1 1 1   17    4   36 o   31.644   6.9249   13.660   4.8893   10.968   8.3960   15.041   6.0142   28.662   10.784   34.625   8.6908 -5.962584 13.84986 
1 1 1   17    4   37 o   21.871   6.0429   4.1560   4.2446  -1.1591   6.1377   9.0280   5.8763   17.368   7.9199   26.374   9.1292 -9.006489 12.08582 
1 1 1   17    4   38 o   24.124   6.1705   6.5011   4.1395   11.449   5.9958   1.9947   5.7220   29.218   9.2049   19.030   8.2202 10.18816 12.34107 
1 1 1   17    4   39 o   16.698   5.3933  -1.7763   4.1168   1.6538   5.8223  -5.2059   5.8218   18.754   8.1971   14.643   7.0113 4.111109 10.78663 
1 1 1   17    4   40 o   21.701   8.9339   0.0000   0.0000  ?   ?    5.3536   6.2470  ?   ?    21.701   8.9339      ?      ? 
1 1 1   17    5    0 o   15.909   9.2107   3.2700   4.6781   3.2700   4.6781   3.2700   4.6781   15.909   9.2107   15.909   9.2107 0.000000 0.000000 
1 1 1   17    5    1 o  135.325   1.8518  184.716   4.9703  195.800   6.7421  171.521   7.3562  139.821   2.4110  130.829   2.8114 8.991821 3.703584 
1 1 1   17    5    2 o  185.760   1.7943  344.792   6.5905  340.034   8.6627  351.331   10.155  184.265   2.3506  187.255   2.7115 -2.990616 3.588573 
1 1 1   17    5    3 o  103.472   1.9192  107.354   3.9681  102.424   5.6250  112.239   5.5986  101.100   2.7819  105.844   2.6448 -4.743958 3.838456 
1 1 1   17    5    4 o  239.868   1.7235  576.199   8.2675  570.408   11.583  582.213   11.804  238.642   2.4269  241.095   2.4480 -2.453308 3.447079 
1 1 1   17    5    5 o   58.674   3.0106   35.925   3.3617   29.611   5.3825   39.964   4.3046   54.232   4.9625   63.116   3.4101 -8.883919 6.021182 
1 1 1   17    5    6 o  130.288   1.8614  169.438   4.6769  172.500   7.7478  167.683   5.8664  131.177   2.9532  129.398   2.2668 1.778717 3.722834 
1 1 1   17    5    7 o   86.739   2.7667   80.753   4.1359   65.119   7.8429   86.776   4.8678   80.417   4.8763   93.061   2.6154 -12.64310 5.533451 
1 1 1   17    5    8 o   41.138   4.0515   16.959   3.2419   17.657   5.2809   16.537   4.1069   41.768   6.3217   40.508   5.0692 1.259724 8.103083 
1 1 1   17    5    9 o   52.415   3.4000   26.572   3.4342   31.765   5.8692   23.868   4.2348   56.120   5.2292   48.711   4.3469 7.408825 6.799973 
1 1 1   17    5   10 o   82.976   2.6481   68.539   3.9641   70.621   7.4859   67.728   4.6731   83.764   4.4685   82.189   2.8429 1.574768 5.296154 
1 1 1   17    5   11 o  113.325   2.0744  128.946   4.6180  128.021   7.2324  129.583   6.0004  112.950   3.2016  113.700   2.6387 -0.7503128 4.148838 
1 1 1   17    5   12 o   67.507   2.8391   46.206   3.6548   44.552   6.1223   47.122   4.5555   66.502   4.6031   68.513   3.3245 -2.011368 5.678147 
1 1 1   17    5   13 o  205.749   1.7932  420.412   7.1094  438.418   11.865  410.326   8.8802  209.099   2.8371  202.400   2.1937 6.699326 3.586306 
1 1 1   17    5   14 o  122.047   2.2116  150.142   4.9695  147.557   8.9592  151.291   5.9726  121.209   3.6958  122.885   2.4301 -1.675713 4.423147 
1 1 1   17    5   15 o   90.615   2.5887   89.278   4.2712   63.216   7.0702  104.256   5.3598   79.243   4.4611  101.987   2.6277 -22.74416 5.177466 
1 1 1   17    5   16 o   66.146   4.0657   47.425   4.6858   37.765   8.6840   51.393   5.5655   60.824   7.1386   71.468   3.8937 -10.64400 8.131436 
1 1 1   17    5   17 o   72.698   2.9605   53.646   4.2720   47.692   6.1723   59.121   5.9188   68.757   4.4885   76.640   3.8614 -7.883423 5.920907 
1 1 1   17    5   18 o   75.837   2.8646   57.748   4.3358   60.553   6.3879   55.351   5.9042   77.531   4.1196   74.143   3.9816 3.387245 5.729261 
1 1 1   17    5   19 o   83.416   2.3691   69.941   3.9455   75.610   5.6391   64.505   5.5223   86.740   3.2506   80.092   3.4475 6.647484 4.738285 
1 1 1   17    5   20 f   79.900   2.4142   64.353   3.8491   60.766   5.5221   67.743   5.3681   77.711   3.5530   82.090   3.2696 -4.378998 4.828467 
1 1 1   17    5   21 o   37.530   5.2778   16.027   3.7119   10.384   6.0070   19.513   4.7211   31.212   9.0795   43.848   5.3835 -12.63580 10.55556 
1 1 1   17    5   22 f   52.937   3.2734   28.277   3.4601   30.574   5.0330   26.217   4.7647   54.978   4.5773   50.897   4.6808 4.081295 6.546849 
1 1 1   17    5   23 o   73.608   2.6179   55.094   3.8213   60.274   5.2542   49.276   5.5678   77.361   3.3959   69.855   3.9853 7.506325 5.235857 
1 1 1   17    5   24 o   18.019   5.2316  -0.1198   3.2649   4.0780   4.7762  -3.8023   4.4734   21.962   8.1589   14.076   6.5507 7.885557 10.46324 
1 1 1   17    5   25 o   27.815   5.4329   8.2329   3.2418   11.452   4.6745   5.2505   4.4996   32.488   7.3631   23.141   7.9907 9.347071 10.86578 
1 1 1   17    5   26 o   83.842   2.2830   70.969   3.8275   70.952   5.4694   70.985   5.3580   83.824   3.2624   83.860   3.1946 -0.3645325E-01 4.566072 
1 1 1   17    5   27 o   83.508   2.2529   70.479   3.7622   70.837   5.2887   70.113   5.3530   83.730   3.1582   83.286   3.2137 0.4446411 4.505725 
1 1 1   17    5   28 o   41.980   3.9205   18.443   3.2360   14.757   4.5937   22.074   4.5595   37.617   6.1058   46.343   4.9193 -8.725731 7.840957 
1 1 1   17    5   29 o   16.186   5.1407  -1.6661   3.4872  -2.4232   5.0607  -0.9816   4.8121   15.875   7.2262   16.497   7.3136 -0.6222267 10.28138 
1 1 1   17    5   30 o   23.425   5.9772   5.4500   3.5924   5.7735   5.1936   5.1532   4.9742   23.892   8.5512   22.959   8.3536 0.9327297 11.95435 
1 1 1   17    5   31 o   23.215   6.1247   3.6376   4.0239   9.5368   6.3725  -0.2744   5.1893   28.844   9.5169   17.586   7.7122 11.25833 12.24949 
1 1 1   17    5   32 o   46.373   5.1240   23.456   4.5294   17.448   6.1177   30.744   6.7384   39.078   8.0998   53.667   6.2779 -14.58884 10.24790 
1 1 1   17    5   33 o   33.046   6.1546   12.974   4.1696   10.333   5.7130   15.983   6.0994   29.344   8.9340   36.747   8.4675 -7.402802 12.30917 
1 1 1   17    5   34 o   23.373   6.3672   5.5588   4.2021   5.5615   6.1832   5.5566   5.7282   23.514   9.1470   23.231   8.8598 0.2833176 12.73432 
1 1 1   17    5   35 o   19.045   6.2024  -5.4095   5.8382   3.0600   8.2388 -13.9523   8.2744   22.791   9.8543   15.299   7.5348 7.491868 12.40488 
1 1 1   17    5   36 o   21.919   5.5959   2.4504   4.0267   11.239   5.6744  -6.4646   5.7151   29.689   8.8768   14.148   6.8161 15.54067 11.19181 
1 1 1   17    5   37 o   15.938   5.2228  -2.3654   3.9611  -2.8251   5.4820  -1.8632   5.7297   15.480   7.2224   16.396   7.5464 -0.9168720 10.44561 
1 1 1   17    5   38 o   31.272   6.3977   13.013   4.2273   13.200   5.8564   12.810   6.1081   31.650   8.8883   30.894   9.2042 0.7556324 12.79533 
1 1 1   17    5   39 o   50.326   4.5427   29.023   4.5709   28.097   6.3997   29.988   6.5308   49.461   6.4694   51.190   6.3790 -1.729023 9.085403 
1 1 1   17    5   40 o   31.567   6.1389   13.709   4.2874   8.2229   5.9129   19.790   6.2259   24.360   9.0724   38.774   8.2725 -14.41341 12.27775 
1 1 1   17    6    0 o   42.779   5.8257   18.846   4.9063   18.846   4.9063   18.846   4.9063   42.779   5.8257   42.779   5.8257 0.000000 0.000000 
1 1 1   17    6    1 o   73.809   2.5384   54.339   3.7354   60.266   5.5228   49.340   5.0714   77.499   3.5632   70.119   3.6163 7.379799 5.076758 
1 1 1   17    6    2 o   91.376   2.2167   83.737   4.0006   83.592   6.1598   83.842   5.2612   91.288   3.3738   91.463   2.8762 -0.1749649 4.433405 
1 1 1   17    6    3 o   18.602   5.3133   1.2931   3.1559  -1.1978   4.8089   3.1775   4.1827   16.847   7.4060   20.357   7.6207 -3.510275 10.62656 
1 1 1   17    6    4 o  134.239   1.8111  180.577   4.7040  180.346   7.6945  180.714   5.9441  134.140   2.8681  134.339   2.2124 -0.1988678 3.622229 
1 1 1   17    6    5 o  169.764   1.7679  285.319   5.7926  301.438   9.6579  276.263   7.2393  173.429   2.7844  166.100   2.1792 7.329041 3.535788 
1 1 1   17    6    6 o  116.938   1.9796  138.176   4.4886  132.355   7.2217  141.840   5.7298  114.880   3.1431  118.996   2.4076 -4.115776 3.959255 
1 1 1   17    6    7 o  154.884   1.7761  238.764   5.3299  246.655   8.7588  234.123   6.7166  156.869   2.7918  152.900   2.1964 3.968674 3.552207 
1 1 1   17    6    8 o   97.909   2.5703   95.696   4.5510   97.566   8.5389   94.954   5.3786   98.488   4.3350   97.329   2.7631 1.159569 5.140700 
1 1 1   17    6    9 o   91.003   2.1272   81.772   3.7124   87.517   6.3002   78.717   4.5948   93.380   3.3734   88.627   2.5922 4.752785 4.254374 
1 1 1   17    6   10 o  188.029   1.9718   0.0000   0.0000  ?   ?   354.009   7.4150  ?   ?   188.029   1.9718      ?      ? 
1 1 1   17    6   11 o   84.590   3.2640   70.194   4.2810   75.115   10.124   69.122   4.7241   86.156   5.8754   83.024   2.8450 3.132172 6.527984 
1 1 1   17    6   12 o  123.520   2.2831  151.937   4.9117  155.545   9.7922  150.724   5.6775  124.383   3.9363  122.656   2.3144 1.727699 4.566287 
1 1 1   17    6   13 o  111.210   2.5461  125.832   4.8714  120.988   9.7344  127.451   5.6267  109.640   4.4392  112.779   2.4946 -3.138542 5.092113 
1 1 1   17    6   14 o  131.210   2.3346  172.662   5.6593  173.009   10.189  172.507   6.8056  131.218   3.8825  131.201   2.5936 0.1644897E-01 4.669133 
1 1 1   17    6   15 o   56.680   4.0069   32.770   3.8997   31.961   7.8326   33.036   4.4966   56.042   6.9882   57.318   3.9225 -1.276554 8.013776 
1 1 1   17    6   16 f   97.151   2.2824   95.378   4.2616   92.703   7.0314   96.931   5.3577   96.006   3.6620   98.297   2.7253 -2.290634 4.564764 
1 1 1   17    6   17 o  107.827   1.9410  116.649   4.1858  115.773   5.9219  117.524   5.9173  107.421   2.7564  108.233   2.7336 -0.8126297 3.882051 
1 1 1   17    6   18 o   51.494   3.3862   26.880   3.4511   22.177   4.8214   31.821   4.9420   46.818   5.1491   56.169   4.3992 -9.351524 6.772465 
1 1 1   17    6   19 o   67.820   2.6344   46.553   3.5534   42.292   5.1285   50.488   4.9281   64.790   3.9578   70.850   3.4778 -6.060463 5.268743 
1 1 1   17    6   20 o   61.352   3.0621   37.857   3.7331   39.155   5.6473   36.849   4.9751   62.256   4.5355   60.449   4.1151 1.806702 6.124160 
1 1 1   17    6   21 o   36.894   5.1947   14.163   3.6538   16.358   5.7404   12.667   4.7374   39.250   7.5833   34.539   7.1016 4.710743 10.38932 
1 1 1   17    6   22 o   33.856   5.2144   12.257   3.4303   11.837   4.9057   12.658   4.7984   33.244   7.5487   34.467   7.1956 -1.222485 10.42882 
1 1 1   17    6   23 o  106.490   2.1265  113.947   4.5131  112.746   6.1157  115.382   6.6875  105.899   2.8875  107.081   3.1226 -1.182144 4.253098 
1 1 1   17    6   24 o   28.035   5.1167   8.1959   3.2932   2.1008   4.6711   14.219   4.6435   19.482   7.8325   36.587   6.5858 -17.10532 10.23332 
1 1 1   17    6   25 o   82.097   2.2474   68.062   3.6848   69.428   5.1095   66.581   5.3190   82.978   3.0788   81.215   3.2747 1.762939 4.494740 
1 1 1   17    6   26 o   39.888   3.9797   16.384   3.1716   16.347   4.3846   16.425   4.5932   39.868   5.4989   39.909   5.7546 -0.4179382E-01 7.959486 
1 1 1   17    6   27 o   58.376   2.9017   34.677   3.3826   32.169   4.7331   37.296   4.8361   56.192   4.2116   60.560   3.9928 -4.368465 5.803441 
1 1 1   17    6   28 o   39.727   3.9908   16.396   3.1695   16.055   4.5115   16.728   4.4538   39.293   5.7408   40.160   5.5451 -0.8665161 7.981578 
1 1 1   17    6   29 o   16.761   5.1175  -1.2658   3.4871   2.8173   4.4212  -7.9872   5.6725   19.577   7.7065   13.945   6.7354 5.632608 10.23497 
1 1 1   17    6   30 o   18.196   5.6418  -0.9023   3.8923  -2.7888   4.9984   2.0041   6.2040   15.465   7.0885   20.927   8.7790 -5.461733 11.28356 
1 1 1   17    6   31 o   36.211   5.7108   14.208   4.0021   10.653   5.1215   19.784   6.4136   30.498   8.2125   41.923   7.9377 -11.42496 11.42160 
1 1 1   17    6   32 o   28.417   6.3135   9.6534   4.0421   6.8026   7.0090   11.074   4.9477   25.830   9.8152   31.003   7.9437 -5.172688 12.62694 
1 1 1   17    6   33 o   25.826   7.0213   6.4594   4.7398   9.9246   8.7630   5.0263   5.6353   28.922   10.979   22.730   8.7549 6.192415 14.04252 
1 1 1   17    6   34 o   30.340   7.0124   10.386   4.7601   16.566   8.2241   7.2733   5.8373   35.455   10.704   25.226   9.0620 10.22890 14.02485 
1 1 1   17    6   35 o   31.059   5.9284   11.513   4.0855   5.8398   5.6064   17.936   5.9658   23.261   8.7960   38.858   7.9508 -15.59721 11.85688 
1 1 1   17    6   36 o   19.770   6.1006   1.3537   4.7108   4.0979   5.8747  -3.5892   7.8845   21.280   8.6958   18.260   8.5588 3.020107 12.20121 
1 1 1   17    6   37 o   28.998   6.0768   10.985   3.9806   14.353   5.4783   7.2177   5.7937   33.791   8.1816   24.204   8.9872 9.587545 12.15354 
1 1 1   17    6   38 o   16.778   5.4076  -1.0650   4.0290  -0.1087   5.5814  -2.1054   5.8218   17.256   7.7513   16.300   7.5422 0.9560223 10.81512 
1 1 1   17    6   39 o   23.469   6.1796   6.0194   4.1602   1.7401   5.6997   10.899   6.0860   18.685   8.1392   28.253   9.3006 -9.567638 12.35911 
1 1 1   17    6   40 o   18.180   5.7028   0.1856   4.3418  -4.7220   5.9481   5.7824   6.3521   14.636   7.0271   21.725   8.9838 -7.089316 11.40566 
1 1 1   17    7    0 o  204.857   2.3555  420.151   9.6480  420.151   9.6480  420.151   9.6480  204.857   2.3555  204.857   2.3555 0.000000 0.000000 
1 1 1   17    7    1 o  109.201   2.0308  118.592   4.3903  113.384   5.7582  125.822   6.7853  106.374   2.7066  112.028   3.0284 -5.653992 4.061603 
1 1 1   17    7    2 o  145.133   1.7017  210.794   4.9364  215.961   7.1359  206.053   6.8360  146.835   2.4299  143.432   2.3830 3.403152 3.403408 
1 1 1   17    7    3 o  139.195   1.8178  193.706   5.0281  197.645   7.5853  190.619   6.7154  140.442   2.7005  137.949   2.4340 2.492340 3.635545 
1 1 1   17    7    4 o  176.971   2.0333  312.542   6.4402  317.053   12.279  310.830   7.5641  177.755   3.4539  176.187   2.1466 1.568207 4.066651 
1 1 1   17    7    5 o   48.285   4.2755   24.347   3.6501   21.850   6.8579   25.334   4.3115   46.372   7.3944   50.197   4.2946 -3.824512 8.551051 
1 1 1   17    7    6 o  131.044   2.2520  171.885   5.4827  173.244   9.7861  171.263   6.6191  131.348   3.7253  130.741   2.5314 0.6064301 4.503937 
1 1 1   17    7    7 o   94.658   2.4076   90.654   4.1763   88.085   7.5685   91.778   5.0076   93.616   4.0423   95.699   2.6163 -2.082985 4.815115 
1 1 1   17    7    8 o   27.877   6.5397   8.2590   3.7440  -1.5646   10.838   9.5902   3.9897   25.593   11.185   30.161   6.7794 -4.567453 13.07942 
1 1 1   17    7    9 o   66.701   3.8681   43.986   3.7043   46.308   9.5986   43.580   4.0154   67.488   7.1113   65.914   3.0459 1.573692 7.736176 
1 1 1   17    7   10 o   30.864   6.2459   9.9753   3.7865   9.3470   7.2679   10.209   4.4361   30.663   10.164   31.065   7.2628 -0.4024944 12.49187 
1 1 1   17    7   11 o  162.606   2.0263  263.239   6.0569  270.056   11.069  260.325   7.2364  164.008   3.3744  161.204   2.2445 2.803909 4.052698 
1 1 1   17    7   12 o   77.333   2.9286   59.196   4.3227   63.312   7.4115   57.074   5.3215   79.277   4.6744   75.389   3.5294 3.887878 5.857201 
1 1 1   17    7   13 o  107.824   2.2007  116.841   4.7129  114.665   7.0588  118.591   6.3305  106.896   3.3017  108.752   2.9105 -1.856483 4.401410 
1 1 1   17    7   14 o  125.828   2.0499  158.827   5.1200  158.308   7.7215  159.234   6.8399  125.623   3.0733  126.034   2.7135 -0.4104767 4.099803 
1 1 1   17    7   15 o   21.030   5.7688   1.3515   3.6464   6.4129   5.8011  -1.9546   4.6884   26.118   9.0677   15.942   7.1339 10.17677 11.53756 
1 1 1   17    7   16 o   69.461   3.0370   48.816   4.2031   45.021   6.0339   52.393   5.8582   66.800   4.5164   72.122   4.0613 -5.322922 6.073900 
1 1 1   17    7   17 o   46.908   4.0658   22.527   3.7584   20.907   5.7034   23.770   4.9967   45.338   6.2899   48.477   5.1536 -3.139668 8.131567 
1 1 1   17    7   18 o  111.181   1.8543  123.709   4.0892  126.217   6.2227  121.803   5.4251  112.149   2.7743  110.212   2.4612 1.937149 3.708662 
1 1 1   17    7   19 o  116.600   1.9010  136.384   4.4306  129.991   6.2054  143.033   6.3280  113.808   2.7262  119.392   2.6501 -5.584236 3.802024 
1 1 1   17    7   20 o  125.806   1.9596  158.164   4.8920  164.465   7.4574  153.404   6.4814  127.970   2.9137  123.642   2.6210 4.327789 3.919124 
1 1 1   17    7   21 o  140.622   1.9945  198.384   5.5004  199.618   8.6876  197.559   7.1060  140.929   3.0823  140.316   2.5321 0.6136475 3.988997 
1 1 1   17    7   22 o  156.848   1.7507  246.896   5.4917  246.825   7.7371  246.970   7.7962  156.827   2.4668  156.869   2.4849 -0.4190063E-01 3.501392 
1 1 1   17    7   23 o   32.154   5.0700   11.202   3.1932   8.9038   4.5800   13.375   4.4545   28.762   7.7757   35.546   6.5082 -6.783638 10.13993 
1 1 1   17    7   24 o   55.520   3.1315   31.486   3.4512   35.613   4.8585   27.283   4.9032   59.275   4.0983   51.766   4.7359 7.509361 6.262979 
1 1 1   17    7   25 o   49.669   3.4351   25.551   3.3379   19.634   4.7333   31.404   4.7077   43.743   5.4104   55.596   4.2339 -11.85300 6.870143 
1 1 1   17    7   26 o  107.280   2.0069  115.992   4.3054  113.562   6.0674  118.456   6.1105  106.142   2.8581  108.417   2.8180 -2.274910 4.013767 
1 1 1   17    7   27 o   63.410   2.7466   40.885   3.4809   42.431   4.9098   39.322   4.9358   64.638   3.7979   62.181   3.9689 2.456657 5.493299 
1 1 1   17    7   28 o   46.454   3.5072   22.271   3.2569   22.024   4.6620   22.507   4.5519   46.176   5.0481   46.731   4.8703 -0.5550308 7.014465 
1 1 1   17    7   29 o   45.911   4.0834   21.849   3.6680   21.121   4.6922   22.994   5.8819   45.126   5.1990   46.695   6.2982 -1.569435 8.166784 
1 1 1   17    7   30 o   13.380   4.5256  -5.8646   3.4166  -6.3912   4.6726  -5.2597   5.0085   12.774   6.1564   13.985   6.6351 -1.211011 9.051261 
1 1 1   17    7   31 o   52.329   4.0293   29.695   4.0598   23.848   6.2023   34.079   5.3701   47.261   6.5617   57.398   4.6780 -10.13678 8.058534 
1 1 1   17    7   32 o   17.179   5.0525  -2.4642   3.5289 -10.8891   5.1124   5.2030   4.8771   11.724   5.8095   22.634   8.2681 -10.91083 10.10503 
1 1 1   17    7   33 o   21.169   6.3943   0.9327   4.5720   6.4745   8.0232  -1.7321   5.5636   25.562   10.270   16.777   7.6208 8.785240 12.78866 
1 1 1   17    7   34 f   21.714   6.6398   2.1478   4.7639   4.0346   9.1977   1.4560   5.5690   24.331   10.465   19.097   8.1757 5.234091 13.27967 
1 1 1   17    7   35 o   30.092   6.3689   11.341   4.1290   12.433   6.0434   10.385   5.6545   31.358   9.1022   28.826   8.9109 2.532347 12.73788 
1 1 1   17    7   36 o   17.075   7.6861   0.0000   0.0000  ?   ?   -0.5256   5.5168  ?   ?    17.075   7.6861      ?      ? 
1 1 1   17    7   37 o   54.664   4.2137   33.430   4.5994   31.694   6.5345   35.135   6.4750   53.061   6.1575   56.267   5.7538 -3.206104 8.427403 
1 1 1   17    7   38 o   27.473   7.0991   10.406   4.9475   10.385   6.0187   10.451   8.6879   27.747   9.2490   27.199   10.772 0.5480309 14.19821 
1 1 1   17    7   39 o   48.853   4.5558   27.402   4.4478   26.548   6.1425   28.343   6.4490   48.113   6.3834   49.594   6.5018 -1.481113 9.111649 
1 1 1   17    7   40 o   30.750   6.5459   14.138   4.3645   12.906   6.0871   15.441   6.2614   29.234   9.2824   32.267   9.2323 -3.033674 13.09186 
1 1 1   17    8    0 o   7.6168   5.5388  -7.6004   4.2462  -7.6004   4.2462  -7.6004   4.2462   7.6168   5.5388   7.6168   5.5388 0.000000 0.000000 
1 1 1   17    8    1 o   99.149   1.9360   98.465   3.8373  100.172   5.5291   96.879   5.3298   99.976   2.7652   98.323   2.7103 1.652756 3.872012 
1 1 1   17    8    2 o   62.711   2.7253   39.564   3.4059   35.535   4.7952   43.665   4.8384   59.471   4.0315   65.950   3.6682 -6.479218 5.450634 
1 1 1   17    8    3 o  104.933   1.8168  109.893   3.8008  115.495   5.6523  105.270   5.1352  107.359   2.6324  102.506   2.5048 4.852798 3.633697 
1 1 1   17    8    4 o   85.388   2.4203   73.327   4.0683   72.240   6.3151   74.098   5.3192   84.819   3.7227   85.957   3.0941 -1.138382 4.840642 
1 1 1   17    8    5 o   53.961   3.1041   26.962   3.1852   37.304   5.6923   22.248   3.8431   60.874   4.6755   47.049   4.0842 13.82581 6.208148 
1 1 1   17    8    6 o   40.353   4.4576   16.912   3.2603   16.246   5.6963   17.236   3.9760   39.339   7.5090   41.367   4.8057 -2.028103 8.915159 
1 1 1   17    8    7 o   59.932   3.1985   35.716   3.7859   38.839   5.9284   33.566   4.9198   62.095   4.7737   57.768   4.2582 4.326603 6.396903 
1 1 1   17    8    8 o   21.642   5.8391   3.4602   3.4790   0.6333   6.2336   4.7391   4.1927   20.786   8.7636   22.497   7.7186 -1.711428 11.67811 
1 1 1   17    8    9 o   53.999   4.7914   29.161   3.8978   30.315   9.4740   28.926   4.2765   54.359   8.7142   53.638   3.9865 0.7217522 9.582727 
1 1 1   17    8   10 o  122.453   2.1481  151.043   4.8739  148.794   8.6919  152.075   5.8865  121.711   3.5707  123.196   2.3891 -1.485596 4.296230 
1 1 1   17    8   11 o   57.458   3.7308   33.547   4.1595   32.399   6.6908   34.270   5.3105   56.582   5.9125   58.334   4.5518 -1.751663 7.461669 
1 1 1   17    8   12 o  171.403   1.9450  295.403   6.1366  292.219   11.088  296.810   7.3679  170.652   3.2486  172.154   2.1399 -1.501541 3.890064 
1 1 1   17    8   13 o  124.830   1.9118  158.406   4.4605  149.855   7.7438  162.652   5.4567  122.219   3.1680  127.442   2.1409 -5.222908 3.823552 
1 1 1   17    8   14 f   98.812   2.2235   99.537   4.1833   92.757   6.9656  103.362   5.2318   96.080   3.6249  101.545   2.5761 -5.464020 4.447060 
1 1 1   17    8   15 o   83.758   2.5096   70.212   4.0946   71.944   6.6215   69.140   5.2103   84.542   3.9161   82.975   3.1397 1.567039 5.019289 
1 1 1   17    8   16 o   48.277   3.9025   22.935   3.6882   26.936   6.0099   20.518   4.6714   51.520   5.8326   45.033   5.1866 6.486523 7.805089 
1 1 1   17    8   17 o   93.633   2.2634   87.047   4.0538   91.523   6.8926   84.681   5.0123   95.395   3.6127   91.872   2.7279 3.522591 4.526884 
1 1 1   17    8   18 o   64.774   3.1819   42.768   4.0757   38.871   6.0581   45.991   5.5089   61.997   4.8858   67.551   4.0776 -5.553864 6.363748 
1 1 1   17    8   19 o   68.920   2.8949   47.582   3.9737   54.108   5.8682   42.056   5.4001   73.268   4.0046   64.572   4.1815 8.696121 5.789799 
1 1 1   17    8   20 f  139.953   2.0184  195.187   5.5307  189.606   7.0824  203.910   8.8542  137.463   2.5761  142.443   3.1080 -4.980362 4.036794 
1 1 1   17    8   21 o   20.463   5.9766   1.4952   3.9705   1.1681   5.4610   1.8620   5.7831   19.899   8.2855   21.026   8.6158 -1.126709 11.95327 
1 1 1   17    8   22 o   56.489   3.1085   32.273   3.5111   33.223   5.0255   31.368   4.9075   57.302   4.3851   55.676   4.4071 1.625950 6.217084 
1 1 1   17    8   23 o   71.237   2.5609   51.228   3.6478   51.151   5.2134   51.301   5.1058   71.177   3.6623   71.296   3.5807 -0.1195526 5.121865 
1 1 1   17    8   24 o   28.726   5.3907   8.9007   3.1411   9.8728   4.6664   8.0953   4.2475   30.101   7.7157   27.351   7.5303 2.749146 10.78134 
1 1 1   17    8   25 o   52.501   3.1613   28.021   3.3088   31.227   4.7771   25.066   4.5874   55.416   4.3102   49.586   4.6257 5.829353 6.322584 
1 1 1   17    8   26 o   30.020   5.3173   9.8896   3.1855   9.8304   4.6169   9.9434   4.4007   29.904   7.6802   30.136   7.3558 -0.2314358 10.63455 
1 1 1   17    8   27 o   39.235   3.9445   16.002   3.0650   15.289   4.6036   16.569   4.1077   38.343   6.0032   40.127   5.1184 -1.783958 7.888959 
1 1 1   17    8   28 o   18.357   5.4569   1.0778   3.4353   2.6280   4.3263  -1.5676   5.6516   19.244   7.6081   17.471   7.8249 1.772919 10.91384 
1 1 1   17    8   29 o   54.630   3.3079   30.550   3.5836   29.279   4.7292   32.264   5.4917   53.388   4.4290   55.872   4.9145 -2.484013 6.615808 
1 1 1   17    8   30 f   20.243   5.6458   2.5233   3.5709  -0.6988   5.1159   5.5845   4.9866   17.117   7.5706   23.369   8.3776 -6.251888 11.29154 
1 1 1   17    8   31 o   31.777   6.5180   10.747   4.0938   15.340   7.5792   8.8550   4.8645   35.658   10.143   27.896   8.1885 7.761230 13.03593 
1 1 1   17    8   32 o   22.841   5.9818   4.8498   3.5689   7.4662   5.8181   3.2713   4.5191   25.795   9.0689   19.888   7.8027 5.906649 11.96351 
1 1 1   17    8   33 o   35.065   6.0353   14.696   4.1955   16.620   6.1614   13.033   5.7289   37.297   8.4535   32.832   8.6161 4.465260 12.07058 
1 1 1   17    8   34 o   75.092   3.2364   59.247   4.8555   56.929   6.9171   61.499   6.8174   73.544   4.7027   76.641   4.4477 -3.096771 6.472788 
1 1 1   17    8   35 o   72.869   3.2744   56.172   4.7608   51.245   6.6359   61.397   6.8342   69.449   4.7775   76.289   4.4791 -6.840385 6.548836 
1 1 1   17    8   36 o   72.029   4.2411   55.725   5.5955   63.179   10.407   52.695   6.6363   73.905   7.0410   70.153   4.7299 3.752083 8.482191 
1 1 1   17    8   37 o   30.856   6.1565   12.242   4.1924   17.445   6.1025   7.5909   5.7694   37.126   8.4120   24.587   8.9916 12.53860 12.31301 
1 1 1   17    8   38 o   36.212   8.5385   0.0000   0.0000  ?   ?    16.907   6.0905  ?   ?    36.212   8.5385      ?      ? 
1 1 1   17    8   39 o   26.042   6.0803   8.8560   4.8900   15.453   5.9260  -5.2217   8.6568   34.230   8.6481   17.855   8.5495 16.37517 12.16069 
1 1 1   17    9    0 o  147.330   2.4087  217.424   7.0933  217.424   7.0933  217.424   7.0933  147.330   2.4087  147.330   2.4087 0.000000 0.000000 
1 1 1   17    9    1 o  163.240   1.6676  266.839   5.4426  269.852   7.8151  264.001   7.5842  164.132   2.3808  162.348   2.3358 1.783813 3.335242 
1 1 1   17    9    2 o  144.629   1.8219  209.545   5.2291  209.173   6.9708  210.023   7.9075  144.501   2.4120  144.758   2.7313 -0.2574463 3.643878 
1 1 1   17    9    3 o   61.462   2.9167   37.547   3.5539   41.112   5.4804   34.959   4.6685   63.939   4.2856   58.984   3.9574 4.954536 5.833337 
1 1 1   17    9    4 o   51.969   3.2350   26.117   3.2953   33.505   5.3223   21.524   4.1963   57.693   4.6127   46.246   4.5369 11.44653 6.469936 
1 1 1   17    9    5 o   73.270   2.7574   54.207   4.0182   50.693   5.8769   57.292   5.5065   71.007   4.1382   75.533   3.6451 -4.525879 5.514708 
1 1 1   17    9    6 o  135.434   1.9799  183.033   5.3034  189.505   8.1912  178.362   6.9587  137.463   2.9794  133.405   2.6081 4.057770 3.959717 
1 1 1   17    9    7 o   49.190   3.8072   24.450   3.7248   24.235   5.5544   24.626   5.0210   48.968   5.6715   49.413   5.0807 -0.4448242 7.614439 
1 1 1   17    9    8 o   41.872   4.8310   20.786   3.2136   13.426   6.2655   23.413   3.7436   35.480   8.8494   48.263   3.8783 -12.78338 9.661923 
1 1 1   17    9    9 o   77.764   3.6854   58.935   4.1868   64.201   10.711   57.985   4.5487   79.499   6.7365   76.029   2.9914 3.469551 7.370844 
1 1 1   17    9   10 o   64.925   3.0305   39.121   3.4379   49.352   7.1344   36.027   3.9234   69.938   5.1005   59.912   3.2744 10.02622 6.061073 
1 1 1   17    9   11 o   48.293   3.9521   23.755   3.2677   23.180   6.5939   23.943   3.7622   47.774   6.9011   48.812   3.8537 -1.038330 7.904191 
1 1 1   17    9   12 o   94.156   2.3841   86.126   4.0561   95.626   7.7730   82.571   4.7549   97.543   3.9844   90.769   2.6192 6.773186 4.768203 
1 1 1   17    9   13 o  151.247   1.9553  231.515   5.2576  224.642   10.019  234.127   6.1764  149.590   3.3487  152.904   2.0197 -3.313629 3.910578 
1 1 1   17    9   14 o  112.101   2.0082  128.152   4.1863  120.347   7.3224  131.942   5.1024  109.452   3.3450  114.750   2.2233 -5.297768 4.016463 
1 1 1   17    9   15 o  108.028   2.1791  116.622   4.5866  119.666   7.4154  114.736   5.8371  109.116   3.3979  106.940   2.7291 2.176003 4.358213 
1 1 1   17    9   16 o   39.122   4.6523   15.619   3.3459   16.512   5.8442   15.184   4.0810   39.509   7.6698   38.735   5.2678 0.7732315 9.304608 
1 1 1   17    9   17 o   30.561   5.6193   10.270   3.4038   8.1957   5.8015   11.359   4.2033   28.311   9.0694   32.812   6.6372 -4.501081 11.23863 
1 1 1   17    9   18 o   40.262   4.9933   20.914   3.5203   7.2258   5.8137   28.838   4.4235   27.045   9.0901   53.479   4.1357 -26.43430 9.986671 
1 1 1   17    9   19 o   42.472   4.4826   16.511   3.5531   24.085   6.6620   13.501   4.2003   48.505   6.8674   36.440   5.7633 12.06435 8.965289 
1 1 1   17    9   20 o   36.802   4.2420   13.581   3.0869   15.257   4.8266   12.420   4.0156   38.665   6.2416   34.939   5.7465 3.725410 8.484097 
1 1 1   17    9   21 o   28.738   5.8083   8.9257   3.4894   7.5590   5.6425   9.7722   4.4403   27.275   8.9553   30.202   7.3993 -2.926907 11.61667 
1 1 1   17    9   22 o   51.193   3.1963   26.306   3.2494   28.615   4.9653   24.577   4.2974   53.115   4.6741   49.271   4.3610 3.844536 6.392584 
1 1 1   17    9   23 o   28.869   5.9215   8.8616   3.5415   8.3882   4.4984   9.6334   5.7437   27.882   7.7769   29.856   8.9317 -1.974302 11.84292 
1 1 1   17    9   24 o   44.621   4.8890   21.607   3.8819   22.638   4.7175   19.447   6.8314   47.061   5.0121   42.181   8.3957 4.880630 9.777957 
1 1 1   17    9   25 o   32.271   5.2666   11.467   3.3856   14.811   4.7729   8.0810   4.8031   37.213   6.6532   27.330   8.1661 9.882881 10.53324 
1 1 1   17    9   26 o   77.466   2.6332   61.229   4.0268   63.231   5.3383   58.585   6.1338   79.043   3.3768   75.889   4.0413 3.154366 5.266380 
1 1 1   17    9   27 o   53.299   3.1558   29.154   3.3540   31.017   4.6823   27.190   4.8068   55.110   4.2482   51.487   4.6679 3.622276 6.311602 
1 1 1   17    9   28 o   63.587   2.9302   41.557   3.7021   42.993   5.0142   39.837   5.4890   64.896   3.8632   62.278   4.4069 2.618675 5.860482 
1 1 1   17    9   29 o   73.825   2.6664   56.084   3.8855   58.927   5.1814   52.431   5.8734   76.120   3.4034   71.531   4.1055 4.589241 5.332773 
1 1 1   17    9   30 o   73.141   3.1838   54.213   4.5478   59.947   7.4065   50.742   5.7619   75.990   4.8733   70.292   4.0986 5.698380 6.367685 
1 1 1   17    9   31 o   22.151   6.0403   4.2726   3.7547   5.2393   5.7444   3.5516   4.9611   23.448   8.8929   20.854   8.1766 2.594593 12.08056 
1 1 1   17    9   32 o   62.235   3.4346   40.832   4.2115   39.188   6.4504   42.054   5.5603   60.862   5.2992   63.608   4.3707 -2.745831 6.869108 
1 1 1   17    9   33 o   17.978   5.4773  -2.5413   4.2280   5.0786   5.6879 -11.9514   6.3208   22.690   8.7839   13.265   6.5458 9.424493 10.95469 
1 1 1   17    9   34 o   46.247   4.6919   23.809   4.3110   21.924   6.2609   25.508   5.9447   44.181   7.0854   48.313   6.1523 -4.131393 9.383708 
1 1 1   17    9   35 o   17.095   5.4074  -0.6053   3.8480  -2.5073   5.5828   1.1162   5.3112   16.006   7.3985   18.184   7.8879 -2.177519 10.81471 
1 1 1   17    9   36 o   22.027   6.0242   5.0485   3.9064   2.4635   5.5115   7.6582   5.5377   19.303   8.1943   24.751   8.8328 -5.447750 12.04849 
1 1 1   17    9   37 o   33.621   7.3524   13.600   4.9070   23.905   9.8247   10.175   5.6640   39.465   11.654   27.777   8.9676 11.68819 14.70487 
1 1 1   17    9   38 o   18.811   5.7173   1.4227   4.0341  -1.9014   5.6580   4.8599   5.7534   16.145   7.4572   21.477   8.6685 -5.331181 11.43469 
1 1 1   17    9   39 o   21.701   6.5802   2.5619   5.7703  -6.8167   8.6140   10.196   7.7718   17.060   8.2502   26.342   10.253 -9.282043 13.16040 
1 1 1   17   10    0 o  339.964   2.8843  1157.52   19.608  1157.52   19.608  1157.52   19.608  339.964   2.8843  339.964   2.8843 0.000000 0.000000 
1 1 1   17   10    1 o  197.392   1.7917  390.531   7.0235  391.347   9.3975  389.499   10.571  197.649   2.3773  197.134   2.6812 0.5149231 3.583362 
1 1 1   17   10    2 o  231.337   1.6256  537.190   7.4937  521.391   10.987  550.935   10.247  228.130   2.4080  234.543   2.1845 -6.412399 3.251237 
1 1 1   17   10    3 o   96.923   2.6479   92.445   4.5814   98.629   8.8754   90.199   5.3491   98.994   4.4828   94.852   2.8197 4.141762 5.295867 
1 1 1   17   10    4 o   67.594   2.9557   45.906   3.9769   46.381   5.9324   45.518   5.3596   67.893   4.3689   67.294   3.9822 0.5998230 5.911448 
1 1 1   17   10    5 o   57.568   3.2229   33.186   3.6941   35.227   5.5490   31.561   4.9505   59.138   4.6915   55.999   4.4202 3.138893 6.445840 
1 1 1   17   10    6 o   92.440   2.2545   84.740   4.0293   89.608   6.6903   81.969   5.0473   94.462   3.5413   90.418   2.7911 4.044189 4.508986 
1 1 1   17   10    7 o  108.226   2.2160  114.889   4.1418  122.783   8.4499  112.393   4.7517  110.529   3.8225  105.924   2.2430 4.605453 4.431977 
1 1 1   17   10    8 o   29.661   6.0579   7.1226   3.6784   15.255   6.9580   3.9680   4.3334   37.760   9.2695   21.562   7.8017 16.19764 12.11571 
1 1 1   17   10    9 o   60.186   4.8911   37.772   3.8239   35.546   10.817   38.090   4.0878   58.771   9.2022   61.601   3.3180 -2.829632 9.782147 
1 1 1   17   10   10 o  124.204   2.0545  161.074   4.8226  132.761   7.8446  178.275   6.1145  115.003   3.4106  133.405   2.2917 -18.40213 4.109046 
1 1 1   17   10   11 o   56.172   3.7654   33.149   3.7297   28.983   6.9869   34.810   4.4108   53.475   6.5329   58.868   3.7463 -5.393753 7.530816 
1 1 1   17   10   12 o  233.914   2.0613  537.369   8.5905  573.781   16.701  524.269   10.017  239.044   3.4933  228.784   2.1893 10.26047 4.122631 
1 1 1   17   10   13 o  104.274   2.5111  109.100   4.8120  109.709   8.7523  108.836   5.7608  104.380   4.1925  104.167   2.7652 0.2126389 5.022290 
1 1 1   17   10   14 o   85.716   2.7182   74.742   4.3278   71.768   7.6280   76.154   5.2556   84.339   4.5222   87.093   3.0172 -2.753456 5.436352 
1 1 1   17   10   15 o  102.962   2.2762  108.834   4.5582   94.569   7.0467  119.098   5.9770   96.970   3.6334  108.955   2.7429 -11.98488 4.552500 
1 1 1   17   10   16 o   16.136   5.1136  -2.3036   3.4872  -6.3604   5.8010  -0.0079   4.3638   15.311   7.2150   16.961   7.2484 -1.650195 10.22724 
1 1 1   17   10   17 o  170.161   1.9961  290.882   6.7876  279.849   9.6584  301.648   9.5410  166.954   2.8925  173.367   2.7517 -6.413239 3.992295 
1 1 1   17   10   18 o   66.991   3.3859   46.958   4.2195   40.834   7.2008   50.160   5.2071   63.397   5.6791   70.586   3.6885 -7.189266 6.771806 
1 1 1   17   10   19 o   96.163   2.3998   94.948   4.4428   85.285   7.1316  101.076   5.6796   91.995   3.8761  100.330   2.8304 -8.335205 4.799523 
1 1 1   17   10   20 o  109.791   2.1877  122.886   4.6786  112.933   7.3423  129.691   6.0707  105.922   3.4659  113.660   2.6706 -7.738205 4.375450 
1 1 1   17   10   21 o   63.955   2.8093   41.747   3.4005   39.855   5.7686   42.754   4.2097   62.730   4.5980   65.181   3.2292 -2.450954 5.618653 
1 1 1   17   10   22 o  149.635   1.7809  224.913   5.3295  224.042   7.5637  225.773   7.5107  149.343   2.5323  149.926   2.5048 -0.5831909 3.561821 
1 1 1   17   10   23 o   44.353   3.7845   20.276   3.3277   23.023   4.6703   17.443   4.7427   47.506   4.9154   41.200   5.7557 6.306267 7.569002 
1 1 1   17   10   24 o   30.121   5.9205   10.084   3.6712   10.911   4.6767   8.7556   5.9261   31.644   7.4953   28.598   9.1668 3.046518 11.84103 
1 1 1   17   10   25 o   19.158   5.3693   2.0188   3.1549  -0.0380   4.4525   4.0927   4.4710   16.847   7.2639   21.468   7.9091 -4.620632 10.73868 
1 1 1   17   10   26 o   37.223   5.1805   16.387   3.5784   20.101   4.5215   10.161   5.8539   44.213   5.1132   30.232   9.0115 13.98096 10.36106 
1 1 1   17   10   27 f   53.347   3.5719   27.980   3.7179   22.299   4.6998   37.479   6.0777   46.459   5.0580   60.236   5.0449 -13.77679 7.143838 
1 1 1   17   10   28 o   35.149   5.1874   13.629   3.5974   16.834   5.0877   10.424   5.0874   39.930   6.3708   30.368   8.1885 9.561306 10.37488 
1 1 1   17   10   29 o   38.710   4.8519   16.329   3.6713   15.558   5.2521   17.065   5.1338   37.395   7.2823   40.025   6.4133 -2.630020 9.703758 
1 1 1   17   10   30 o   27.708   6.1056   8.5273   3.7198   10.190   5.7197   7.3086   4.8967   29.723   8.9173   25.693   8.3424 4.029980 12.21122 
1 1 1   17   10   31 o   20.402   5.5904   2.4855   3.6547  -2.6456   5.4564   6.6605   4.9219   16.209   7.4199   24.595   8.3639 -8.385403 11.18075 
1 1 1   17   10   32 f   51.177   3.9324   27.408   3.9848   32.172   6.1814   24.021   5.2125   54.866   5.6331   47.487   5.4884 7.379181 7.864740 
1 1 1   17   10   33 o   27.164   5.9634   8.3268   4.1329   1.8383   5.9939   14.207   5.7063   19.922   8.5039   34.405   8.3626 -14.48315 11.92684 
1 1 1   17   10   34 o   76.825   3.1527   61.871   4.8326   64.251   7.1308   59.850   6.5719   78.097   4.5653   75.552   4.3492 2.544861 6.305416 
1 1 1   17   10   35 o   36.334   5.8587   16.206   4.1671   18.892   6.1344   13.906   5.6783   39.388   8.0653   33.279   8.4999 6.108479 11.71737 
1 1 1   17   10   36 o   30.981   6.2239   12.514   4.0351   12.468   5.8240   12.557   5.5958   30.815   8.9325   31.147   8.6693 -0.3329201 12.44773 
1 1 1   17   10   37 o   19.103   5.7543   1.0873   4.3689  -7.1260   7.2121   5.8484   5.4911   15.729   7.5966   22.477   8.6453 -6.747936 11.50869 
1 1 1   17   10   38 o   28.434   7.3281   9.6660   5.8158   20.229   9.1882   2.6050   7.5122   36.000   11.402   20.868   9.2090 15.13194 14.65617 
1 1 1   17   10   39 o   52.872   6.5310   38.255   6.6274   38.399   10.201   38.150   8.7177   51.094   10.344   54.650   7.9760 -3.556026 13.06202 
1 1 1   17   11    0 f   15.487   8.8496   3.2153   4.2481   3.2153   4.2481   3.2153   4.2481   15.487   8.8496   15.487   8.8496 0.000000 0.000000 
1 1 1   17   11    1 o   50.493   3.4839   25.382   3.4613   32.597   5.1934   19.615   4.6427   56.899   4.5637   44.088   5.2653 12.81147 6.967828 
1 1 1   17   11    2 o  148.965   1.8131  218.798   5.2024  235.499   8.7497  209.666   6.4703  153.253   2.8547  144.678   2.2361 8.574249 3.626188 
1 1 1   17   11    3 o   42.740   4.1693   18.839   3.4879   16.178   5.2590   20.928   4.6604   39.933   6.5849   45.548   5.1160 -5.615627 8.338679 
1 1 1   17   11    4 f  138.165   1.9694  191.967   5.3881  187.177   8.1628  195.666   7.1727  136.606   2.9877  139.724   2.5667 -3.118515 3.938841 
1 1 1   17   11    5 o   32.036   5.3476   11.199   3.3014   9.2633   5.4724   12.306   4.1396   29.747   8.6702   34.326   6.2620 -4.579844 10.69511 
1 1 1   17   11    6 o  120.801   2.0304  146.662   4.8689  143.656   7.3069  149.062   6.5298  119.663   3.0531  121.939   2.6775 -2.276001 4.060848 
1 1 1   17   11    7 o   39.848   4.5555   13.379   3.2166   24.722   6.4840   9.6763   3.7045   49.352   6.5691   30.344   6.3133 19.00858 9.111053 
1 1 1   17   11    8 o   75.464   2.9653   55.575   3.9399   60.923   7.8477   53.772   4.5556   77.718   5.0488   73.210   3.1114 4.508362 5.930555 
1 1 1   17   11    9 o   41.760   4.7071   18.426   3.5246   16.747   6.1724   19.238   4.2934   39.830   8.0301   43.690   4.9135 -3.860489 9.414125 
1 1 1   17   11   10 o  173.226   2.6456  295.680   6.7801  310.010   16.942  292.948   7.3983  175.421   4.8290  171.030   2.1629 4.391541 5.291202 
1 1 1   17   11   11 o   53.803   3.6424   0.0000   0.0000  ?   ?    29.078   3.9194  ?   ?    53.803   3.6424      ?      ? 
1 1 1   17   11   12 o  191.741   1.9117  370.745   6.4262  364.420   12.557  372.990   7.4799  190.495   3.2960  192.988   1.9379 -2.493317 3.823480 
1 1 1   17   11   13 o   56.357   3.5767   31.730   3.7647   33.193   6.7077   31.058   4.5487   57.187   5.8647   55.527   4.0959 1.660385 7.153399 
1 1 1   17   11   14 o  137.671   2.0090  190.690   4.8983  189.135   9.4419  191.263   5.7296  137.174   3.4416  138.169   2.0734 -0.9951324 4.017908 
1 1 1   17   11   15 o  109.524   2.1968  118.813   4.2290  123.933   8.3509  117.048   4.9043  110.981   3.7623  108.067   2.2691 2.914749 4.393600 
1 1 1   17   11   16 o   54.842   3.4140   31.035   3.4951   28.577   6.0285   32.279   4.2896   53.058   5.6810   56.625   3.7877 -3.566315 6.827925 
1 1 1   17   11   17 o  126.535   2.1421  166.407   4.9583  146.563   8.7684  175.735   6.0118  120.673   3.6331  132.398   2.2703 -11.72489 4.284165 
1 1 1   17   11   18 o  140.210   2.0601  195.762   5.2129  201.319   9.8341  193.591   6.1477  141.455   3.4761  138.965   2.2120 2.490128 4.120168 
1 1 1   17   11   19 o   59.486   3.1772   35.988   3.5316   35.131   6.1794   36.404   4.3037   58.841   5.2509   60.131   3.5786 -1.289944 6.354442 
1 1 1   17   11   20 o   74.705   2.6332   55.951   3.7307   57.210   6.4158   55.308   4.5857   75.244   4.2634   74.165   3.0915 1.078346 5.266300 
1 1 1   17   11   21 o   56.401   3.9572   31.720   3.7024   33.816   7.9724   31.144   4.1806   57.251   6.9627   55.550   3.7629 1.700874 7.914442 
1 1 1   17   11   22 o   21.304   5.8954   3.0355   3.6423   4.0783   5.4650   2.2022   4.8855   22.701   8.6550   19.906   8.0072 2.794888 11.79085 
1 1 1   17   11   23 o   71.398   2.6831   51.351   3.8211   47.020   5.1999   56.435   5.6338   68.137   3.8157   74.659   3.7730 -6.521294 5.366155 
1 1 1   17   11   24 o   49.758   3.6194   25.835   3.5174   31.304   4.8977   20.010   5.0548   55.450   4.4163   44.065   5.7357 11.38554 7.238889 
1 1 1   17   11   25 o  101.648   1.9953  104.137   4.0549  100.294   5.6749  108.146   5.7960   99.726   2.8453  103.570   2.7981 -3.844460 3.990616 
1 1 1   17   11   26 o   27.402   5.5042   8.2559   3.1580   8.6437   4.4882   7.8758   4.4442   27.995   7.7549   26.808   7.8133 1.186857 11.00846 
1 1 1   17   11   27 f   17.898   5.4128   0.2420   3.5322  -2.0772   5.1952   2.2355   4.8168   16.346   7.4028   19.451   7.8988 -3.105412 10.82558 
1 1 1   17   11   28 o   43.418   4.9942   19.336   3.9212   17.643   4.6624   23.427   7.2482   41.085   5.6741   45.750   8.2203 -4.665215 9.988454 
1 1 1   17   11   29 o   24.723   5.6372   6.7094   3.7304   10.583   4.5610  -1.1180   6.4835   30.587   7.5025   18.859   8.4156 11.72818 11.27432 
1 1 1   17   11   30 o   55.931   3.6789   32.555   4.0406   33.160   6.3620   32.146   5.2312   56.148   5.6654   55.714   4.6947 0.4335213 7.357773 
1 1 1   17   11   31 o   30.664   5.7691   11.345   3.7195   7.7696   5.6811   14.027   4.9208   26.144   8.9834   35.185   7.2408 -9.040827 11.53820 
1 1 1   17   11   32 o   52.282   4.2391   30.009   4.3452   25.483   6.4260   33.822   5.8980   48.119   6.6772   56.445   5.2246 -8.326061 8.478243 
1 1 1   17   11   33 o   22.350   5.8883   3.3703   4.0828  -2.9288   5.7072   9.9728   5.8431   16.173   7.4773   28.527   9.0981 -12.35425 11.77650 
1 1 1   17   11   34 o   29.268   6.2142   10.716   3.9492   9.4273   5.6039   11.988   5.5664   27.516   8.9235   31.020   8.6506 -3.504498 12.42831 
1 1 1   17   11   35 o   30.635   6.1523   11.800   4.0321   15.689   6.0199   8.6358   5.4301   35.166   8.6154   26.104   8.7851 9.062210 12.30460 
1 1 1   17   11   36 o   16.525   5.3466  -1.5308   3.9644   0.1093   5.8416  -2.9310   5.3977   17.781   7.9599   15.269   7.1405 2.512300 10.69325 
1 1 1   17   11   37 o   26.214   7.4251   8.9642   5.8449   11.794   9.0814   6.9630   7.6369   28.238   11.065   24.190   9.9046 4.048302 14.85015 
1 1 1   17   11   38 o   35.042   8.6800   0.0000   0.0000  ?   ?    16.088   6.0595  ?   ?    35.042   8.6800      ?      ? 
1 1 1   17   11   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   12    0 f  229.847   2.4175  529.002   11.110  529.002   11.110  529.002   11.110  229.847   2.4175  229.847   2.4175 0.000000 0.000000 
1 1 1   17   12    1 o  300.158   1.8051  904.606   10.807  877.542   15.736  928.762   14.867  295.872   2.6593  304.443   2.4416 -8.570465 3.610156 
1 1 1   17   12    2 o  202.978   2.0355  416.027   8.0112  401.260   12.913  425.268   10.215  199.954   3.2290  206.001   2.4793 -6.047241 4.071002 
1 1 1   17   12    3 o  118.784   2.2095  140.034   4.6088  144.804   9.0960  138.387   5.3458  120.035   3.7889  117.532   2.2742 2.502785 4.419025 
1 1 1   17   12    4 o  223.235   2.0393  499.924   9.1011  505.344   12.729  494.255   13.018  224.484   2.8352  221.985   2.9321 2.498398 4.078668 
1 1 1   17   12    5 o   38.790   4.5221   16.075   3.2088   13.758   5.3468   17.379   4.0114   36.061   7.6461   41.520   4.8308 -5.458309 9.044293 
1 1 1   17   12    6 o   78.096   2.4876   61.292   3.7433   61.082   6.1799   61.414   4.7046   77.946   3.9642   78.246   3.0063 -0.3002167 4.975211 
1 1 1   17   12    7 o   31.298   5.1252   12.726   3.4234   0.6215   6.6372   17.114   3.9960   21.387   9.0312   41.209   4.8485 -19.82190 10.25039 
1 1 1   17   12    8 o  103.063   2.3141  109.179   4.3688   99.979   7.7967  113.390   5.2747   99.746   3.9083  106.380   2.4792 -6.634300 4.628282 
1 1 1   17   12    9 o   73.414   2.7156   52.651   3.5362   57.411   6.9550   50.991   4.1066   75.514   4.6051   71.313   2.8792 4.200386 5.431144 
1 1 1   17   12   10 o   78.899   3.6344   58.919   3.8810   68.301   11.046   57.597   4.1453   82.004   6.7348   75.795   2.7346 6.209175 7.268785 
1 1 1   17   12   11 o   54.133   3.5425   27.782   3.2076   32.983   7.0112   26.405   3.6073   57.007   6.1494   51.260   3.5186 5.746639 7.084925 
1 1 1   17   12   12 f  148.849   1.9912  225.092   5.3760  215.695   9.8796  229.044   6.4078  146.504   3.3718  151.195   2.1190 -4.690720 3.982382 
1 1 1   17   12   13 o  101.852   2.3551  104.378   4.3215  103.919   8.1100  104.560   5.1069  101.589   3.9916  102.116   2.5006 -0.5265503 4.710129 
1 1 1   17   12   14 o   82.402   2.7518   73.030   3.8553   59.284   7.4709   78.019   4.5010   76.600   4.8765   88.203   2.5515 -11.60306 5.503685 
1 1 1   17   12   15 o  147.532   1.9833  222.077   5.1489  210.756   9.9108  226.262   6.0260  144.783   3.4226  150.281   2.0049 -5.497482 3.966622 
1 1 1   17   12   16 o   38.601   5.2927   14.741   3.5345   17.493   7.0961   13.833   4.0760   40.283   9.0321   36.919   5.5202 3.363895 10.58545 
1 1 1   17   12   17 o  141.004   2.0814  199.045   5.3009  201.174   9.9446  198.200   6.2652  141.398   3.5165  140.609   2.2279 0.7895203 4.162850 
1 1 1   17   12   18 o   81.755   2.4972   66.232   3.7942   70.090   6.8448   64.521   4.5587   83.353   4.1059   80.156   2.8437 3.197784 4.994480 
1 1 1   17   12   19 o  112.795   2.0264  124.833   4.3151  136.751   7.6101  119.186   5.2387  116.594   3.2635  108.996   2.4031 7.597557 4.052851 
1 1 1   17   12   20 o   75.652   2.6788   56.667   3.9326   62.095   6.5131   53.553   4.9334   78.382   4.1547   72.922   3.3827 5.460823 5.357594 
1 1 1   17   12   21 o   69.466   3.3272   49.911   4.0607   47.116   7.8057   50.948   4.7547   67.839   5.7531   71.093   3.3440 -3.253487 6.654327 
1 1 1   17   12   22 o   25.640   5.8561   6.5333   3.2385   7.9622   5.7655   5.8747   3.9143   27.579   9.0523   23.701   7.4316 3.877752 11.71211 
1 1 1   17   12   23 o   42.998   3.3970   18.875   2.9106   21.028   4.1700   16.830   4.0645   45.428   4.5897   40.569   5.0094 4.858353 6.794080 
1 1 1   17   12   24 o   27.355   6.0481   8.0342   3.6572   8.5766   5.4434   7.5879   4.9377   28.117   8.7534   26.592   8.3485 1.525311 12.09624 
1 1 1   17   12   25 o   59.079   3.8355   37.968   3.9408   31.783   7.4057   40.411   4.6546   55.050   6.7264   63.108   3.6878 -8.058819 7.671010 
1 1 1   17   12   26 o   24.370   5.0099   3.1798   3.2985   13.742   5.3107  -3.4541   4.2088   35.149   7.7622   13.591   6.3361 21.55884 10.01985 
1 1 1   17   12   27 o   39.012   4.2488   15.870   3.2919   15.095   4.3646   16.892   5.0135   37.995   5.7437   40.028   6.2624 -2.033699 8.497547 
1 1 1   17   12   28 o   30.760   5.3060   10.632   3.2288   10.459   4.3689   10.841   4.7930   30.572   7.2466   30.949   7.7525 -0.3776016 10.61201 
1 1 1   17   12   29 o   53.621   3.2505   29.647   3.4813   27.731   4.8038   31.766   5.0523   51.785   4.6382   55.457   4.5551 -3.671822 6.500940 
1 1 1   17   12   30 o   26.707   6.4697   7.8682   4.3752   10.852   5.8926   4.2024   6.5315   30.388   9.0377   23.027   9.2601 7.361845 12.93944 
1 1 1   17   12   31 o   64.252   3.8456   45.109   4.7714   52.115   6.3652   36.122   7.2090   70.707   4.5011   57.796   6.2366 12.91154 7.691213 
1 1 1   17   12   32 o   61.365   3.5200   39.807   4.3196   39.695   6.0613   39.923   6.1576   61.299   4.9440   61.430   5.0119 -0.1307602 7.040029 
1 1 1   17   12   33 o   70.317   3.2477   51.956   4.5649   54.207   6.5747   49.862   6.3430   71.796   4.5787   68.837   4.6072 2.959000 6.495448 
1 1 1   17   12   34 o   84.948   2.9862   76.000   5.0560   73.131   7.3649   78.556   6.9534   83.228   4.4246   86.668   4.0115 -3.439873 5.972367 
1 1 1   17   12   35 o   24.362   7.1588   6.5872   5.7515   4.9382   9.1227   7.6750   7.4097   23.678   10.306   25.045   9.9392 -1.366461 14.31756 
1 1 1   17   12   36 o   25.310   7.1746   5.0146   5.5880   16.355   9.6561  -0.6954   6.8518   32.232   11.648   18.388   8.3805 13.84344 14.34920 
1 1 1   17   12   37 o   27.960   11.278   11.676   9.7293   11.676   9.7293  ?   ?    27.960   11.278  ?   ?       ?      ? 
1 1 1   17   12   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13    0 o   33.981   7.6623   13.249   4.5351   13.249   4.5351   13.249   4.5351   33.981   7.6623   33.981   7.6623 0.000000 0.000000 
1 1 1   17   13    1 o  118.870   2.0513  140.802   4.8138  147.238   7.5026  136.298   6.2760  121.141   3.0966  116.600   2.6913 4.540176 4.102690 
1 1 1   17   13    2 o   45.260   3.6024   20.288   3.1326   22.023   5.3072   19.360   3.8807   46.669   5.6859   43.852   4.4248 2.817543 7.204803 
1 1 1   17   13    3 o  212.691   1.9654  453.119   7.6518  454.680   14.012  452.456   9.1341  212.839   3.2916  212.543   2.1488 0.2962341 3.930880 
1 1 1   17   13    4 o  118.979   2.1230  138.939   4.6506  149.769   8.5726  134.423   5.5361  122.128   3.5097  115.830   2.3898 6.297791 4.246029 
1 1 1   17   13    5 o  179.070   1.8679  323.255   6.6191  307.283   9.9766  335.814   8.8465  175.062   2.8494  183.077   2.4161 -8.015182 3.735859 
1 1 1   17   13    6 o  235.867   2.0118  556.899   8.7157  559.985   15.873  555.567   10.428  236.213   3.3598  235.520   2.2139 0.6934509 4.023676 
1 1 1   17   13    7 o   28.738   5.4503   5.8393   3.0855   15.980   6.2986   2.6376   3.5392   38.820   8.3519   18.655   7.0048 20.16539 10.90051 
1 1 1   17   13    8 o  186.346   1.8868  348.629   6.1793  346.883   12.067  349.249   7.1941  185.924   3.2452  186.767   1.9259 -0.8432465 3.773669 
1 1 1   17   13    9 o   74.496   2.8350   0.0000   0.0000  ?   ?    55.659   4.2239  ?   ?    74.496   2.8350      ?      ? 
1 1 1   17   13   10 o   90.327   3.5038   84.396   4.3654   79.658   11.545   85.186   4.7154   88.482   6.5242   92.173   2.5579 -3.690681 7.007686 
1 1 1   17   13   11 o  184.288   1.9532  342.496   6.5116  336.651   12.100  344.879   7.7258  183.044   3.3052  185.533   2.0821 -2.489807 3.906299 
1 1 1   17   13   12 o   17.290   5.0444   0.5428   3.0185  -6.6211   5.8939   3.0900   3.5144   15.356   7.2468   19.225   7.0190 -3.869154 10.08877 
1 1 1   17   13   13 o  147.759   2.0034  214.791   5.2944  228.719   10.222  209.684   6.1893  150.858   3.3879  144.661   2.1392 6.197357 4.006763 
1 1 1   17   13   14 o   59.984   3.4970   40.027   3.4095   30.028   6.8662   43.299   3.9280   54.301   6.3223   65.667   2.9909 -11.36613 6.994057 
1 1 1   17   13   15 o   42.449   4.8063   17.344   3.5351   21.771   7.0878   15.878   4.0787   45.304   8.1162   39.593   5.1507 5.711033 9.612618 
1 1 1   17   13   16 o  111.718   2.2438  124.515   4.4918  127.517   8.5641  123.376   5.2757  112.518   3.8057  110.918   2.3782 1.599312 4.487652 
1 1 1   17   13   17 o  140.754   2.0051  197.816   4.9126  201.229   9.7862  196.666   5.6802  141.418   3.4600  140.089   2.0273 1.329437 4.010212 
1 1 1   17   13   18 o  116.284   2.1359  136.806   4.7468  132.745   7.9269  139.076   5.9270  114.841   3.4513  117.726   2.5173 -2.884911 4.271752 
1 1 1   17   13   19 o  105.820   2.2175  113.600   4.5496  108.563   7.3143  116.779   5.8104  103.809   3.5229  107.830   2.6942 -4.021385 4.435097 
1 1 1   17   13   20 o   80.243   2.4729   63.079   3.7393   70.409   6.6427   59.678   4.5242   83.461   3.9795   77.026   2.9368 6.435448 4.945880 
1 1 1   17   13   21 o   36.576   5.6480   17.613   3.4741   7.8568   7.7300   20.082   3.8890   28.676   10.416   44.475   4.3721 -15.79882 11.29600 
1 1 1   17   13   22 o   85.452   2.4176   76.464   3.8592   65.667   6.5083   82.319   4.7927   80.455   4.0447   90.449   2.6494 -9.994232 4.835144 
1 1 1   17   13   23 o  123.743   2.2808  153.880   4.9247  156.138   9.7580  153.109   5.7045  124.058   3.9329  123.428   2.3109 0.6296844 4.561514 
1 1 1   17   13   24 o   61.526   2.9500   41.045   3.3564   30.653   5.4851   47.264   4.2437   54.647   5.0187   68.404   3.1019 -13.75697 5.899905 
1 1 1   17   13   25 o   72.541   2.4808   52.985   3.5831   57.327   5.3881   49.543   4.7977   75.165   3.5842   69.918   3.4309 5.246887 4.961626 
1 1 1   17   13   26 o   38.884   3.9836   15.727   3.0920   14.768   4.2199   16.839   4.5435   37.615   5.6093   40.152   5.6578 -2.537037 7.967177 
1 1 1   17   13   27 o   20.223   5.6913   2.8842   3.4405   2.4512   5.2654   3.2069   4.5449   20.262   8.2482   20.184   7.8440 0.7809830E-01 11.38256 
1 1 1   17   13   28 o   68.734   2.9428   49.188   3.9736   44.648   6.0394   52.653   5.2764   65.694   4.5967   71.774   3.6757 -6.080147 5.885619 
1 1 1   17   13   29 o   48.139   3.7415   24.306   3.5765   27.482   5.0543   21.120   5.0614   51.444   4.9125   44.833   5.6447 6.610851 7.482969 
1 1 1   17   13   30 o   71.622   2.9910   53.330   4.2275   51.114   6.4429   55.005   5.6020   70.095   4.5958   73.149   3.8292 -3.053772 5.981982 
1 1 1   17   13   31 o   28.787   5.1676   9.7914   3.6974   1.0179   5.6839   16.227   4.8682   18.957   8.1906   38.617   6.3031 -19.66076 10.33517 
1 1 1   17   13   32 o   41.471   6.7094   24.004   5.1229   26.916   5.8957   15.032   10.350   49.886   5.9092   33.055   12.048 16.83077 13.41881 
1 1 1   17   13   33 o   17.789   5.7390  -2.2597   4.7230   1.7184   5.5776 -12.3405   8.8788   19.148   8.1893   16.431   8.0425 2.716921 11.47808 
1 1 1   17   13   34 o   35.655   7.3468   18.407   5.6631   14.589   9.9054   20.261   6.9025   31.280   11.724   40.030   8.8572 -8.750252 14.69358 
1 1 1   17   13   35 o   20.134   6.4760   0.3749   5.5336   0.0241   9.3644   0.5631   6.8593   21.074   9.6774   19.194   8.6082 1.879454 12.95195 
1 1 1   17   13   36 o   37.660   11.674   22.136   9.6952   22.136   9.6952  ?   ?    37.660   11.674  ?   ?       ?      ? 
1 1 1   17   13   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   14    0 o   18.526   11.254   3.5756   7.6027   3.5756   7.6027   3.5756   7.6027   18.526   11.254   18.526   11.254 0.000000 0.000000 
1 1 1   17   14    1 o   33.212   5.6128   11.447   3.6442   13.476   5.6876   10.034   4.7465   35.641   8.1523   30.783   7.7172 4.858154 11.22564 
1 1 1   17   14    2 o  118.027   1.9616  140.139   4.4397  137.911   7.3887  141.397   5.5543  117.248   3.1509  118.806   2.3375 -1.557816 3.923264 
1 1 1   17   14    3 o   80.327   2.4602   63.612   3.7364   68.308   6.5420   61.339   4.5518   82.441   3.9677   78.213   2.9098 4.228172 4.920324 
1 1 1   17   14    4 o   87.956   2.4880   77.643   4.3760   79.365   6.2514   75.987   6.1276   88.913   3.5155   86.999   3.5216 1.913368 4.975979 
1 1 1   17   14    5 o   47.721   3.8123   23.740   3.4127   20.651   5.7330   25.435   4.2472   45.152   6.3485   50.289   4.2228 -5.137058 7.624667 
1 1 1   17   14    6 o   53.663   5.1324   33.671   3.5012   24.602   9.0437   35.270   3.7973   48.039   9.7525   59.288   3.2025 -11.24920 10.26487 
1 1 1   17   14    7 o  116.943   2.1558  137.355   4.3524  136.927   8.7348  137.497   5.0199  116.724   3.7417  117.163   2.1423 -0.4391403 4.311556 
1 1 1   17   14    8 o   62.126   3.2603   37.511   3.3111   41.407   7.3528   36.520   3.7084   63.933   5.7505   60.319   3.0740 3.613201 6.520524 
1 1 1   17   14    9 o   99.800   2.3862   98.338   4.2039  103.823   8.2684   96.425   4.8820  101.533   4.0718   98.066   2.4891 3.466972 4.772320 
1 1 1   17   14   10 o   43.621   6.1171   21.704   3.6521   17.467   9.7002   22.404   3.9422   40.089   11.498   47.153   4.1802 -7.063633 12.23420 
1 1 1   17   14   11 o   57.405   3.3200   33.512   3.3413   32.753   6.5113   33.783   3.8929   56.828   5.7289   57.982   3.3570 -1.154110 6.640011 
1 1 1   17   14   12 o   55.060   3.8942   33.239   3.3482   26.665   7.2553   35.018   3.7742   51.076   7.1024   59.044   3.1961 -7.967884 7.788410 
1 1 1   17   14   13 o   93.860   2.4396   87.280   4.0848   91.471   7.8877   85.745   4.7750   95.263   4.1399   92.456   2.5823 2.807381 4.879279 
1 1 1   17   14   14 o   78.698   2.7970   58.237   3.8344   71.050   7.9419   54.343   4.3785   83.836   4.7365   73.560   2.9761 10.27634 5.593947 
1 1 1   17   14   15 o   75.617   2.8622   61.076   3.7809   50.375   7.0647   65.372   4.4758   70.536   5.0079   80.698   2.7732 -10.16257 5.724488 
1 1 1   17   14   16 o   57.126   3.7116   35.766   3.5895   27.901   6.9004   38.684   4.2029   52.239   6.6047   62.013   3.3887 -9.774879 7.423289 
1 1 1   17   14   17 o   86.789   2.6683   77.738   4.0509   72.068   7.8133   79.822   4.7373   84.404   4.6285   89.173   2.6562 -4.768715 5.336546 
1 1 1   17   14   18 o  122.229   2.0797  150.859   4.4662  148.677   8.7005  151.640   5.2043  121.478   3.5811  122.981   2.1159 -1.503273 4.159482 
1 1 1   17   14   19 o   92.159   2.2797   86.753   3.9427   81.832   6.7822   89.264   4.8457   90.042   3.7661   94.275   2.5700 -4.233223 4.559421 
1 1 1   17   14   20 o   26.252   5.5237   7.6416   3.1166   4.7814   5.6140   8.9157   3.7470   23.670   8.8353   28.833   6.6320 -5.162432 11.04739 
1 1 1   17   14   21 o   45.528   5.3361   25.927   3.5107   16.287   7.7122   28.446   3.9429   38.038   10.004   53.018   3.7185 -14.98003 10.67230 
1 1 1   17   14   22 o   53.156   4.0397   30.371   3.5816   26.684   7.2580   31.557   4.1179   50.482   7.1887   55.831   3.6878 -5.349297 8.079434 
1 1 1   17   14   23 o   51.574   3.4208   27.285   3.2540   27.078   5.8459   27.378   3.9169   51.197   5.7093   51.951   3.7698 -0.7541618 6.841555 
1 1 1   17   14   24 o   72.726   2.5457   52.054   3.5321   58.881   6.1270   48.657   4.3227   76.064   4.0275   69.388   3.1149 6.676086 5.091450 
1 1 1   17   14   25 o   73.131   2.2852   54.824   3.2993   49.137   4.9082   59.512   4.4563   69.537   3.5292   76.725   2.9041 -7.187309 4.570444 
1 1 1   17   14   26 o   45.192   3.6409   21.082   3.2773   18.590   4.4951   23.911   4.7885   42.300   5.3133   48.084   4.9793 -5.783875 7.281784 
1 1 1   17   14   27 o   40.486   4.1268   17.643   3.1839   13.663   4.5006   21.631   4.5049   35.313   6.6171   45.658   4.9333 -10.34562 8.253657 
1 1 1   17   14   28 o   20.089   5.3476   3.2345   3.1031   5.6272   4.1928   0.3366   4.6144   22.991   7.7196   17.188   7.4025 5.803268 10.69529 
1 1 1   17   14   29 o   44.289   4.5694   20.530   3.9333   23.208   6.5077   18.988   4.9370   46.232   7.0382   42.347   5.8293 3.884834 9.138728 
1 1 1   17   14   30 o   29.123   6.7928   10.134   4.2403   9.0924   9.0071   10.431   4.8062   28.385   11.040   29.861   7.9173 -1.475849 13.58569 
1 1 1   17   14   31 o   31.885   5.7416   12.111   3.6487   12.030   5.5907   12.171   4.8156   31.497   8.6250   32.274   7.5811 -0.7769909 11.48318 
1 1 1   17   14   32 o   20.224   5.8607   2.9237   3.8256   1.3725   5.5179   4.3593   5.3084   18.907   8.1178   21.541   8.4555 -2.633274 11.72149 
1 1 1   17   14   33 o   39.220   7.1176   20.354   5.4893   20.372   9.1353   20.343   6.8674   37.930   11.247   40.510   8.7255 -2.580280 14.23512 
1 1 1   17   14   34 o   24.536   10.571   5.9886   9.4161   5.9886   9.4161  ?   ?    24.536   10.571  ?   ?       ?      ? 
1 1 1   17   14   35 o   27.503   11.059   10.582   9.3147   10.582   9.3147  ?   ?    27.503   11.059  ?   ?       ?      ? 
1 1 1   17   14   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   14   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15    0 o   18.378   10.234   4.7820   5.5033   4.7820   5.5033   4.7820   5.5033   18.378   10.234   18.378   10.234 0.000000 0.000000 
1 1 1   17   15    1 o  100.465   2.1766  101.511   4.3043   99.720   6.6783  102.783   5.6296   99.676   3.3500  101.254   2.7799 -1.577309 4.353224 
1 1 1   17   15    2 o   88.721   2.8708   80.826   4.1647   76.216   8.8966   82.120   4.7130   86.924   5.1175   90.518   2.6034 -3.594109 5.741589 
1 1 1   17   15    3 o  133.407   1.9329  177.846   5.0942  182.094   7.8844  174.801   6.6745  134.746   2.9257  132.069   2.5269 2.677124 3.865834 
1 1 1   17   15    4 o   72.972   2.7645   52.851   3.9337   56.560   6.4019   50.602   4.9860   74.964   4.2700   70.979   3.5123 3.984734 5.528905 
1 1 1   17   15    5 o  191.965   1.8932  370.778   6.3533  366.856   12.490  372.147   7.3794  191.151   3.2669  192.778   1.9140 -1.626877 3.786306 
1 1 1   17   15    6 f   51.372   3.9923   27.577   3.5962   24.928   6.8557   28.582   4.2239   49.451   6.9318   53.294   3.9629 -3.842537 7.984663 
1 1 1   17   15    7 o  113.748   2.2150  128.703   4.4841  132.631   8.6576  127.263   5.2420  114.816   3.7702  112.680   2.3261 2.136055 4.429999 
1 1 1   17   15    8 o   25.640   6.2888   5.4255   3.1854   7.7865   7.7191   4.9409   3.4970   29.138   10.425   22.143   7.0361 6.994335 12.57757 
1 1 1   17   15    9 o   95.496   2.3286   93.227   3.8401   88.431   7.6034   94.869   4.4493   93.703   4.0572   97.290   2.2866 -3.587410 4.657180 
1 1 1   17   15   10 o   59.594   3.3889   35.871   3.2800   35.857   7.1710   35.874   3.6885   59.415   6.0347   59.772   3.0855 -0.3573875 6.777714 
1 1 1   17   15   11 o   70.168   4.4787   54.433   3.8034   44.751   11.241   55.685   4.0418   65.836   8.5368   74.500   2.7126 -8.664413 8.957426 
1 1 1   17   15   12 o  133.838   2.1020  175.287   4.9431  189.506   9.8488  170.499   5.7150  137.247   3.5880  130.428   2.1909 6.818619 4.203988 
1 1 1   17   15   13 o   90.554   2.6551   83.275   4.5841   80.153   7.6769   85.006   5.7148   89.126   4.3068   91.982   3.1065 -2.856339 5.310253 
1 1 1   17   15   14 o   56.311   3.9198   34.575   3.7455   27.540   7.2199   37.166   4.3812   51.855   6.9616   60.767   3.6049 -8.912159 7.839632 
1 1 1   17   15   15 o   70.195   2.9486   50.300   3.7443   48.322   6.9103   51.121   4.4549   69.071   5.0024   71.320   3.1232 -2.249931 5.897288 
1 1 1   17   15   16 o   36.285   5.0291   11.835   3.1656   19.371   6.4588   9.4526   3.6318   42.685   7.8601   29.885   6.2758 12.80025 10.05817 
1 1 1   17   15   17 o   55.716   3.4989   31.233   3.3372   31.974   6.8128   30.999   3.8278   55.946   6.0887   55.486   3.4494 0.4606285 6.997871 
1 1 1   17   15   18 o   24.503   5.5992   6.4058   3.0570   2.7444   6.2538   7.5555   3.5042   22.409   9.0406   26.598   6.6085 -4.188589 11.19841 
1 1 1   17   15   19 o   39.677   4.9536   17.637   3.1744   14.688   6.4994   18.561   3.6378   36.557   8.9493   42.796   4.2502 -6.239262 9.907269 
1 1 1   17   15   20 o   27.001   6.2446   6.3099   3.3049   10.837   7.2794   5.1344   3.7092   31.609   10.162   22.392   7.2597 9.216589 12.48913 
1 1 1   17   15   21 o   82.474   3.0737   71.745   4.0539   64.822   8.7954   73.613   4.5681   79.424   5.5370   85.524   2.6707 -6.099899 6.147385 
1 1 1   17   15   22 o   25.731   5.4101   7.4656   3.0294   4.3415   5.4211   8.8841   3.6529   22.781   8.6392   28.681   6.5149 -5.900763 10.82028 
1 1 1   17   15   23 o   58.809   3.0075   34.846   3.2662   36.329   5.9313   34.200   3.9129   59.488   4.9853   58.130   3.3657 1.358040 6.015029 
1 1 1   17   15   24 o   14.342   4.6473  -2.6575   3.0416  -7.9521   5.5025  -0.3281   3.6499   13.722   6.6288   14.961   6.5151 -1.239137 9.294557 
1 1 1   17   15   25 o   18.026   5.2445   1.4953   3.1003  -1.0919   5.1507   2.9653   3.8824   16.987   7.5441   19.066   7.2874 -2.079138 10.48898 
1 1 1   17   15   26 o   32.650   4.4924   11.705   2.8447   8.6114   4.0837   14.621   3.9651   27.803   7.2644   37.497   5.2872 -9.693981 8.984717 
1 1 1   17   15   27 o   16.354   5.0453  -0.2025   3.1064  -0.6552   4.2568   0.3133   4.5433   15.681   6.9245   17.028   7.3396 -1.347148 10.09053 
1 1 1   17   15   28 o   49.804   3.4825   25.850   3.4517   23.056   4.8906   28.623   4.8724   47.006   5.2021   52.602   4.6313 -5.595734 6.965002 
1 1 1   17   15   29 o   22.054   5.6558   4.9503   3.2217   5.1516   4.6095   4.7579   4.5048   22.349   8.0503   21.758   7.9464 0.5904427 11.31163 
1 1 1   17   15   30 o   47.018   4.0284   23.981   3.7184   21.716   5.6357   25.728   4.9483   44.670   6.3082   49.366   5.0119 -4.695957 8.056815 
1 1 1   17   15   31 o   28.308   6.6344   9.9946   4.1464   6.9857   9.1479   10.773   4.6516   26.363   10.825   30.254   7.6731 -3.890223 13.26871 
1 1 1   17   15   32 o   24.687   6.5841   6.0809   5.1767  -3.6709   8.6555   11.512   6.4592   19.364   9.0503   30.011   9.5652 -10.64763 13.16820 
1 1 1   17   15   33 o   28.452   11.037   11.021   8.9893   11.021   8.9893  ?   ?    28.452   11.037  ?   ?       ?      ? 
1 1 1   17   15   34 f   22.292   10.025   2.4222   9.3629   2.4222   9.3629  ?   ?    22.292   10.025  ?   ?       ?      ? 
1 1 1   17   15   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16    0 o   18.777   8.0069   3.4614   4.6288   2.6605   5.3007   6.0333   9.4987   15.676   9.4635   21.878   12.918 0.000000 0.000000 
1 1 1   17   16    1 o   82.084   2.4302   67.814   3.9181   67.069   6.1324   68.328   5.0932   81.665   3.7546   82.503   3.0866 -0.8381882 4.860474 
1 1 1   17   16    2 o   65.298   2.9765   44.416   3.7231   36.908   5.8860   49.424   4.8069   60.461   4.8677   70.134   3.4269 -9.673389 5.952979 
1 1 1   17   16    3 o   76.704   2.7995   60.498   4.1981   50.924   6.3041   68.128   5.6275   71.069   4.4352   82.339   3.4173 -11.26976 5.598995 
1 1 1   17   16    4 o   93.279   2.6735   89.503   4.3723   83.425   8.4187   91.748   5.1165   90.920   4.6297   95.638   2.6749 -4.718819 5.346942 
1 1 1   17   16    5 o   22.965   5.4503  -0.4385   3.1776   12.408   6.5282  -4.4273   3.6376   34.025   9.3214   11.905   5.6511 22.12030 10.90066 
1 1 1   17   16    6 o  102.322   2.2786  104.456   4.0728  106.659   8.0767  103.705   4.7164  102.929   3.9234  101.716   2.3184 1.213333 4.557245 
1 1 1   17   16    7 o   67.889   2.9105   46.996   3.4309   45.271   6.7617   47.594   3.9815   66.914   5.0525   68.864   2.8908 -1.949753 5.821084 
1 1 1   17   16    8 o   85.201   2.5945   72.431   4.1177   74.621   7.3509   71.430   4.9708   86.045   4.2716   84.358   2.9463 1.686951 5.189100 
1 1 1   17   16    9 o  111.806   2.2255  125.445   4.3954  125.777   8.5292  125.325   5.1289  111.792   3.8147  111.819   2.2934 -0.2655029E-01 4.451065 
1 1 1   17   16   10 o  110.270   2.2355  124.132   4.3668  117.847   8.3176  126.524   5.1307  108.191   3.8439  112.348   2.2834 -4.157303 4.470982 
1 1 1   17   16   11 o   88.289   3.7115   84.056   4.1561   72.461   11.819   85.692   4.4396   84.136   7.0240   92.442   2.4013 -8.306511 7.423092 
1 1 1   17   16   12 o   57.691   3.5798   35.127   3.8864   28.931   6.3656   38.809   4.9072   53.322   5.9690   62.059   3.9536 -8.736660 7.159602 
1 1 1   17   16   13 o   85.934   2.6122   74.078   4.0502   74.991   7.6116   73.717   4.7837   86.176   4.4163   85.691   2.7912 0.4850769 5.224409 
1 1 1   17   16   14 o   83.835   2.5457   0.0000   0.0000  ?   ?    70.518   4.2684  ?   ?    83.835   2.5457      ?      ? 
1 1 1   17   16   15 o   74.555   2.8340   54.245   3.5576   59.498   7.5696   52.756   4.0305   76.629   4.9391   72.481   2.7804 4.147591 5.667936 
1 1 1   17   16   16 o  115.531   2.1617  131.434   4.2878  139.634   8.8088  128.888   4.9086  117.688   3.7424  113.374   2.1648 4.313820 4.323435 
1 1 1   17   16   17 o   62.511   2.8584   40.658   3.2277   36.676   5.8665   42.386   3.8653   60.102   4.8805   64.920   2.9770 -4.818092 5.716752 
1 1 1   17   16   18 o   67.048   4.1161   48.569   3.5003   42.789   9.9698   49.382   3.7383   64.006   7.7882   70.090   2.6668 -6.084038 8.232103 
1 1 1   17   16   19 o   56.149   4.0257   38.302   3.3386   23.459   7.1060   42.507   3.7820   47.330   7.5068   64.967   2.9107 -17.63717 8.051385 
1 1 1   17   16   20 o   58.991   3.3089   34.721   3.2079   36.838   6.9901   34.156   3.6106   59.789   5.8456   58.194   3.1022 1.594894 6.617806 
1 1 1   17   16   21 o   85.650   2.9757   75.131   4.0330   73.702   9.0688   75.483   4.5028   84.699   5.3536   86.602   2.5997 -1.903252 5.951391 
1 1 1   17   16   22 o   68.233   2.7068   46.549   3.4302   49.253   6.1896   45.351   4.1208   69.457   4.4557   67.010   3.0748 2.447357 5.413665 
1 1 1   17   16   23 o   22.858   5.6927   3.9284   3.0121   8.5755   5.7736   2.1906   3.5307   28.053   9.0537   17.663   6.9035 10.39065 11.38539 
1 1 1   17   16   24 o   45.710   3.7028   21.652   3.1513   21.759   5.5745   21.601   3.8203   45.486   6.1277   45.934   4.1585 -0.4475021 7.405556 
1 1 1   17   16   25 o  103.413   2.1115  108.319   4.1959  108.014   6.9674  108.493   5.2558  103.123   3.3782  103.702   2.5341 -0.5794754 4.223003 
1 1 1   17   16   26 o   55.951   3.3747   32.343   3.4967   32.737   6.2585   32.164   4.2162   55.822   5.6057   56.079   3.7592 -0.2572327 6.749484 
1 1 1   17   16   27 o   44.474   3.2636   20.823   2.8414   16.794   4.1397   24.412   3.9071   40.150   5.1552   48.798   4.0033 -8.647850 6.527118 
1 1 1   17   16   28 o   16.486   5.0409   0.0641   3.0909  -1.4097   4.5143   1.3647   4.2407   15.464   6.9574   17.508   7.2963 -2.043957 10.08174 
1 1 1   17   16   29 o   14.649   4.7397  -3.1045   3.2403  -6.4065   4.5530   0.2843   4.6125   12.405   5.9988   16.894   7.3399 -4.489531 9.479479 
1 1 1   17   16   30 o   50.266   6.0165   31.691   4.6872   25.691   9.7477   33.496   5.3458   44.097   11.062   56.435   4.7362 -12.33792 12.03309 
1 1 1   17   16   31 o   41.087   6.5910   19.246   4.7500   25.193   9.5177   17.274   5.4814   43.511   10.940   38.662   7.3540 4.848923 13.18192 
1 1 1   17   16   32 o   17.898   8.5828  -7.3118   8.8060  -7.3118   8.8060  ?   ?    17.898   8.5828  ?   ?       ?      ? 
1 1 1   17   16   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17    0 o   15.392   7.0184   0.1554   5.0429   3.1411   6.0575  -6.5861   9.1023   16.818   10.136   13.966   9.7105 0.000000 0.000000 
1 1 1   17   17    1 o   64.633   2.7867   42.208   3.5891   39.426   5.1814   44.774   4.9763   62.556   4.1414   66.710   3.7298 -4.154320 5.573384 
1 1 1   17   17    2 o  129.826   2.1770  167.893   5.5586  176.505   8.7858  162.144   7.1777  132.537   3.3144  127.114   2.8233 5.422806 4.353942 
1 1 1   17   17    3 o  107.934   2.2445  116.565   4.4452  118.128   8.1234  115.897   5.3110  108.355   3.7485  107.512   2.4699 0.8429642 4.489064 
1 1 1   17   17    4 o  186.952   1.8962  344.574   6.4400  364.999   12.103  336.506   7.6063  190.633   3.1743  183.270   2.0752 7.363373 3.792433 
1 1 1   17   17    5 o  173.385   1.8852  298.048   5.9558  310.030   11.088  293.190   7.0608  175.699   3.1555  171.071   2.0637 4.628479 3.770437 
1 1 1   17   17    6 o   83.926   3.6571   68.858   4.1177   74.563   11.641   68.042   4.4023   85.493   6.8084   82.360   2.6726 3.132782 7.314141 
1 1 1   17   17    7 o  108.530   2.0953  117.282   4.2007  120.767   7.6153  115.758   5.0362  109.601   3.4741  107.460   2.3433 2.140877 4.190552 
1 1 1   17   17    8 o   87.301   2.4962   76.662   3.7508   76.625   7.5633   76.675   4.3194   87.160   4.3387   87.442   2.4699 -0.2813950 4.992494 
1 1 1   17   17    9 o  103.979   2.1958  109.405   3.9964  106.962   7.8148  110.270   4.6505  103.071   3.7910  104.887   2.2169 -1.816360 4.391618 
1 1 1   17   17   10 o  102.419   2.3421  105.163   4.4455  106.249   7.9738  104.673   5.3550  102.700   3.8821  102.138   2.6214 0.5615311 4.684281 
1 1 1   17   17   11 o   21.968   7.1248   0.0000   0.0000  ?   ?    4.8175   3.5723  ?   ?    21.968   7.1248      ?      ? 
1 1 1   17   17   12 o  101.257   2.2797  105.931   3.9977   97.300   7.8129  108.993   4.6529   98.247   3.9762  104.268   2.2312 -6.020767 4.559429 
1 1 1   17   17   13 o   94.952   2.3261   87.958   3.7122   95.730   7.9090   85.763   4.2040   97.421   4.0592   92.483   2.2728 4.938301 4.652180 
1 1 1   17   17   14 o   74.634   2.9135   60.293   3.5328   49.184   7.3050   63.685   4.0362   69.605   5.2475   79.662   2.5333 -10.05721 5.826997 
1 1 1   17   17   15 o   68.089   3.6311   45.335   3.6331   49.724   9.2282   44.530   3.9522   69.619   6.6276   66.558   2.9690 3.060936 7.262284 
1 1 1   17   17   16 o   58.432   4.0375   32.289   3.4228   38.789   9.0092   31.192   3.7002   61.213   7.3589   55.650   3.3245 5.562923 8.074986 
1 1 1   17   17   17 o  115.076   2.2379  134.695   4.6996  130.191   8.5619  136.637   5.6222  113.508   3.7715  116.643   2.4100 -3.134155 4.475761 
1 1 1   17   17   18 o   61.597   3.2433   39.014   3.3527   37.844   6.9405   39.370   3.8291   60.694   5.7177   62.501   3.0633 -1.807167 6.486585 
1 1 1   17   17   19 o   25.063   5.6341   1.9139   3.0580   14.835   6.9586  -1.1788   3.4044   36.412   9.4683   13.714   6.1094 22.69878 11.26823 
1 1 1   17   17   20 o   26.146   5.9485   6.3178   3.0007   9.1722   6.6845   5.5974   3.3580   29.332   9.7471   22.960   6.8214 6.372150 11.89696 
1 1 1   17   17   21 f   37.252   6.1913   15.580   3.1177   14.086   9.5512   15.758   3.2984   35.167   11.651   39.337   4.1925 -4.170372 12.38253 
1 1 1   17   17   22 o   72.021   2.8780   51.723   3.4921   54.905   7.3536   50.796   3.9680   73.079   5.0313   70.964   2.7958 2.114403 5.755909 
1 1 1   17   17   23 o   38.823   4.5477   16.752   3.1054   14.538   5.5406   17.766   3.7497   36.055   7.8998   41.592   4.5077 -5.537273 9.095415 
1 1 1   17   17   24 o   17.738   5.2124   1.1047   2.8605   2.5272   5.1105   0.4557   3.4519   20.152   8.1550   15.323   6.4939 4.828982 10.42471 
1 1 1   17   17   25 o   40.001   4.1120   16.409   3.0477   17.977   5.5464   15.731   3.6478   40.987   6.7660   39.014   4.6749 1.972893 8.223982 
1 1 1   17   17   26 o   17.859   4.9538  -3.1273   2.8524   7.5707   5.3252  -7.4318   3.3779   26.140   8.6998   9.5789   4.7408 16.56064 9.907648 
1 1 1   17   17   27 o   38.442   5.1066   15.760   3.6233   18.010   6.3984   14.697   4.3960   39.615   8.3382   37.269   5.8977 2.346489 10.21317 
1 1 1   17   17   28 o   40.086   4.5611   16.598   3.1725   19.948   6.2386   15.430   3.6845   41.762   7.7596   38.411   4.7962 3.351109 9.122236 
1 1 1   17   17   29 o   44.913   4.4610   22.157   3.4205   22.137   6.5688   22.165   4.0065   43.719   7.7925   46.108   4.3447 -2.388832 8.921905 
1 1 1   17   17   30 o   44.581   6.1950   23.938   4.3979   23.183   9.5705   24.140   4.9517   41.516   11.248   47.646   5.1964 -6.129581 12.39007 
1 1 1   17   17   31 o   20.274   6.5510  -3.5105   6.3456   4.0931   8.6685 -12.2894   9.3144   23.627   10.160   16.922   8.2723 6.704699 13.10207 
1 1 1   17   17   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18    0 o   87.567   3.6342   70.845   5.4429   64.818   6.1640   92.176   11.597   80.102   3.8668   95.032   6.1544 0.000000 0.000000 
1 1 1   17   18    1 o  114.383   1.9195  131.215   4.3883  124.743   6.1483  137.936   6.2654  111.504   2.7570  117.263   2.6715 -5.759987 3.839006 
1 1 1   17   18    2 o   29.282   5.3677   8.4137   3.0909   12.118   5.2549   6.4542   3.8219   33.697   7.9219   24.867   7.2451 8.830338 10.73531 
1 1 1   17   18    3 o  129.633   1.7851  168.924   4.4461  167.051   7.3759  169.994   5.5723  129.015   2.8585  130.250   2.1391 -1.234833 3.570263 
1 1 1   17   18    4 o  119.308   2.0137  141.598   4.2518  145.586   8.2787  140.169   4.9552  120.340   3.4397  118.277   2.0947 2.063316 4.027359 
1 1 1   17   18    5 o   93.408   2.3214   84.986   3.7614   93.139   7.6654   82.400   4.3169   96.159   3.9858   90.657   2.3809 5.502068 4.642742 
1 1 1   17   18    6 o   80.158   2.5214   62.739   3.6187   68.917   7.0216   60.504   4.2227   82.667   4.2469   77.650   2.7191 5.017426 5.042778 
1 1 1   17   18    7 o   19.429   4.7752   2.8216   2.8840 -10.5740   6.3395   6.3175   3.2386   14.403   6.9914   24.455   6.5060 -10.05195 9.550329 
1 1 1   17   18    8 o   40.622   6.2937   16.396   3.4783   18.802   10.111   16.073   3.7044   41.364   11.699   39.881   4.6444 1.483501 12.58740 
1 1 1   17   18    9 o   54.877   3.6611   32.273   3.6452   26.000   6.3475   35.360   4.4527   50.498   6.2849   59.257   3.7571 -8.759300 7.322290 
1 1 1   17   18   10 o   83.054   2.4863   71.383   3.5615   65.473   6.9993   73.448   4.1371   80.532   4.3456   85.576   2.4172 -5.043335 4.972677 
1 1 1   17   18   11 o   78.349   4.0656   55.283   3.8366   72.024   12.795   53.629   4.0217   83.610   7.6517   73.089   2.7512 10.52069 8.131246 
1 1 1   17   18   12 o   37.393   5.9219   18.437   3.5365   7.6976   8.7496   20.534   3.8664   29.694   11.041   45.093   4.2871 -15.39938 11.84376 
1 1 1   17   18   13 o   52.787   4.1624   21.522   3.2616   40.175   9.0837   18.761   3.4947   62.459   7.2717   43.115   4.0527 19.34394 8.324764 
1 1 1   17   18   14 o   72.736   3.8158   61.117   3.6837   44.314   9.4512   64.127   4.0000   65.545   7.2097   79.928   2.5023 -14.38284 7.631568 
1 1 1   17   18   15 o   22.575   5.6988   4.7822   3.0222   2.5718   6.3152   5.4388   3.4419   22.302   9.0488   22.848   6.9301 -0.5454121 11.39767 
1 1 1   17   18   16 o   77.807   2.6673   63.209   3.5355   57.268   7.0443   65.209   4.0875   75.057   4.6926   80.558   2.5370 -5.500572 5.334552 
1 1 1   17   18   17 o   23.490   5.9012   5.0966   2.9973   4.6290   6.8551   5.2072   3.3327   24.681   9.6250   22.299   6.8305 2.382158 11.80240 
1 1 1   17   18   18 o   44.144   4.4822   20.987   3.0127   19.540   6.6788   21.356   3.3756   42.352   8.1768   45.937   3.6742 -3.585350 8.964329 
1 1 1   17   18   19 o   46.546   3.8504   21.206   3.0098   24.294   6.4709   20.354   3.4000   48.279   6.7015   44.813   3.7936 3.466434 7.700759 
1 1 1   17   18   20 o   54.424   3.8048   33.733   3.0907   25.570   6.9393   35.753   3.4520   49.315   7.0357   59.534   2.8992 -10.21968 7.609617 
1 1 1   17   18   21 o   53.060   4.7388   28.204   3.1828   31.327   9.5702   27.816   3.3749   53.677   8.9147   52.443   3.2177 1.233566 9.477583 
1 1 1   17   18   22 f   27.008   5.3235   8.3775   2.7931   6.2881   5.7301   9.0287   3.1989   25.026   8.9796   28.991   5.7206 -3.965441 10.64698 
1 1 1   17   18   23 o   28.050   5.3886   7.6528   3.0685   13.285   5.3453   4.8846   3.7474   34.379   7.9302   21.721   7.2981 12.65831 10.77729 
1 1 1   17   18   24 o   15.769   4.8613  -0.2251   2.8723  -3.3147   5.0896   1.2187   3.4793   15.311   7.0722   16.228   6.6718 -0.9164543 9.722552 
1 1 1   17   18   25 o   22.506   5.6548   4.7923   2.9918   6.5151   5.4912   4.0650   3.5678   24.832   8.8023   20.181   7.1010 4.651384 11.30951 
1 1 1   17   18   26 o   36.323   4.6333   13.369   2.9647   16.630   5.7608   12.194   3.4577   38.421   7.7687   34.225   5.0514 4.195667 9.266565 
1 1 1   17   18   27 o   56.761   3.1774   30.722   3.2048   39.679   6.4829   27.826   3.6867   61.387   5.2803   52.135   3.5357 9.252060 6.354785 
1 1 1   17   18   28 o   55.438   3.4882   31.178   3.5181   35.334   6.6585   29.569   4.1437   57.368   5.8033   53.508   3.8721 3.860222 6.976473 
1 1 1   17   18   29 o   48.217   6.5608   28.753   5.5213   29.646   6.5379   26.533   10.309   52.122   6.2717   44.311   11.526 7.811043 13.12165 
1 1 1   17   18   30 o   26.744   7.3718   5.2120   6.4296  -4.0704   8.6967   16.402   9.5487   19.301   9.0364   34.186   11.650 -14.88467 14.74356 
1 1 1   17   18   31 o   39.100   10.238   0.0000   0.0000  ?   ?    20.539   8.1002  ?   ?    39.100   10.238      ?      ? 
1 1 1   17   18   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19    0 o  160.174   2.8269  259.893   7.8987  261.931   9.1839  254.103   15.482  161.613   2.8433  158.735   4.8869 0.000000 0.000000 
1 1 1   17   19    1 o   97.272   2.4229   93.633   4.5627   89.415   5.7129  101.061   7.5820   94.355   3.0274  100.189   3.7838 -5.834770 4.845846 
1 1 1   17   19    2 o  153.191   1.8254  235.580   5.4993  234.536   8.5873  236.307   7.1602  152.858   2.8089  153.524   2.3320 -0.6655121 3.650745 
1 1 1   17   19    3 o  207.913   1.7376  427.023   6.8721  454.384   11.859  413.189   8.4322  212.766   2.7868  203.060   2.0763 9.706009 3.475247 
1 1 1   17   19    4 o  110.539   2.1510  124.443   4.3264  118.578   7.8953  126.959   5.1720  108.546   3.6369  112.532   2.2980 -3.986336 4.302054 
1 1 1   17   19    5 o  162.798   1.9254  263.470   5.6368  271.775   10.706  260.285   6.6301  164.430   3.2555  161.167   2.0569 3.263062 3.850891 
1 1 1   17   19    6 o  123.868   2.0911  154.544   4.6368  153.084   8.7824  155.109   5.4597  123.341   3.5602  124.395   2.1945 -1.053635 4.182219 
1 1 1   17   19    7 o  128.599   2.1499   0.0000   0.0000  ?   ?   165.759   5.5296  ?   ?   128.599   2.1499      ?      ? 
1 1 1   17   19    8 o   65.350   3.5663   37.201   3.5243   53.170   9.1569   34.424   3.8185   72.185   6.3426   58.514   3.2629 13.67103 7.132693 
1 1 1   17   19    9 o  205.037   2.3804  411.507   7.1318  439.758   18.173  406.365   7.7538  208.682   4.3543  201.392   1.9250 7.290359 4.760812 
1 1 1   17   19   10 o   47.479   3.7202   0.0000   0.0000  ?   ?    22.709   3.5326  ?   ?    47.479   3.7202      ?      ? 
1 1 1   17   19   11 o   78.688   2.6800   0.0000   0.0000  ?   ?    62.164   4.2177  ?   ?    78.688   2.6800      ?      ? 
1 1 1   17   19   12 o   69.799   2.8740   48.481   3.4450   50.588   7.0389   47.818   3.9504   70.613   4.9841   68.985   2.8633 1.627983 5.748004 
1 1 1   17   19   13 o   61.456   3.2265   38.517   3.2034   37.825   7.0165   38.700   3.6005   60.867   5.7639   62.044   2.9015 -1.177559 6.452983 
1 1 1   17   19   14 o   96.066   2.4590   94.290   4.0424   90.665   8.1352   95.478   4.6582   94.612   4.2992   97.519   2.3883 -2.907471 4.918062 
1 1 1   17   19   15 f   54.202   3.7495   30.810   3.6525   28.146   6.7046   31.934   4.3555   52.221   6.4195   56.182   3.8762 -3.960987 7.498971 
1 1 1   17   19   16 o   86.817   2.7114   79.834   4.1475   68.652   7.7356   84.345   4.9134   82.077   4.7124   91.557   2.6833 -9.479660 5.422760 
1 1 1   17   19   17 o   72.247   2.9867   52.814   3.7743   53.480   7.4395   52.583   4.3798   72.277   5.1465   72.217   3.0324 0.5957031E-01 5.973419 
1 1 1   17   19   18 o   17.289   5.2324  -0.8736   2.5524   3.8830   6.0253  -1.9138   2.8176   22.960   9.0093   11.617   5.3237 11.34289 10.46470 
1 1 1   17   19   19 o   31.857   5.2841   12.049   2.8621   8.2900   6.4457   12.972   3.1943   28.067   9.5714   35.647   4.4805 -7.579956 10.56819 
1 1 1   17   19   20 o   61.922   2.9342   35.768   3.0370   45.323   6.7268   33.322   3.4037   66.394   5.0658   57.449   2.9623 8.944820 5.868369 
1 1 1   17   19   21 o   28.664   6.4655   5.4030   2.9734   16.757   8.8548   3.9601   3.1567   37.498   11.061   19.830   6.6982 17.66766 12.93090 
1 1 1   17   19   22 o   83.813   2.4168   70.633   3.5208   72.933   7.0397   69.866   4.0658   84.385   4.1712   83.241   2.4422 1.143684 4.833533 
1 1 1   17   19   23 f   61.372   3.2032   41.130   3.3806   33.880   6.4328   43.896   3.9736   56.919   5.6509   65.826   3.0182 -8.907509 6.406413 
1 1 1   17   19   24 o   85.472   2.4792   73.374   3.5462   76.654   7.5066   72.432   4.0235   86.226   4.3528   84.717   2.3746 1.509132 4.958430 
1 1 1   17   19   25 o   53.215   3.6351   29.932   3.7955   26.556   5.7340   32.565   5.0637   50.259   5.7045   56.172   4.5073 -5.913654 7.270273 
1 1 1   17   19   26 f   26.933   6.3032   7.9040   3.9494   10.810   6.1718   5.8886   5.1395   30.171   9.3061   23.695   8.5040 6.475657 12.60644 
1 1 1   17   19   27 o   18.777   5.5134   1.5688   3.6117  -3.3537   6.1319   4.1839   4.4693   16.690   7.7295   20.864   7.8641 -4.173744 11.02673 
1 1 1   17   19   28 o   32.165   7.0979   12.477   4.9020   10.284   6.0958   16.493   8.2471   28.941   9.2991   35.388   10.726 -6.447214 14.19582 
1 1 1   17   19   29 o   20.682   9.5606   0.0000   0.0000  ?   ?   -2.6675   9.3253  ?   ?    20.682   9.5606      ?      ? 
1 1 1   17   19   30 o   29.613   10.759   0.0000   0.0000  ?   ?    11.751   8.2483  ?   ?    29.613   10.759      ?      ? 
1 1 1   17   19   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20    0 o  158.435   3.8315  256.008   11.961  236.275   17.947  271.775   16.042  152.719   5.8949  164.151   4.8960 0.000000 0.000000 
1 1 1   17   20    1 o   64.797   3.0786   42.119   3.9513   50.967   5.8255   34.580   5.3774   71.095   4.0970   58.498   4.5962 12.59674 6.157122 
1 1 1   17   20    2 o   99.148   2.2235   98.929   4.4027   95.039   6.3147  102.608   6.1416   97.232   3.2472  101.063   3.0385 -3.830971 4.447096 
1 1 1   17   20    3 o   78.277   3.0650   63.991   3.8442   58.250   8.3528   65.534   4.3300   75.747   5.5136   80.808   2.6792 -5.060722 6.130065 
1 1 1   17   20    4 o   22.447   5.6825   4.7804   3.0264  -0.5952   7.1793   5.9421   3.3374   21.115   9.1653   23.779   6.7201 -2.664280 11.36496 
1 1 1   17   20    5 o  150.807   2.2759  229.970   5.3217  226.485   12.336  230.767   5.8988  149.849   4.1162  151.764   1.9434 -1.915009 4.551878 
1 1 1   17   20    6 o  140.445   2.3324  206.459   5.0408  185.699   11.521  211.375   5.6059  135.641   4.2469  145.248   1.9298 -9.606277 4.664778 
1 1 1   17   20    7 o  117.900   2.0905  139.805   4.2110  139.325   8.5788  139.957   4.8334  117.626   3.6466  118.174   2.0450 -0.5481110 4.180917 
1 1 1   17   20    8 o  112.076   2.1553  121.404   4.0892  135.426   8.6728  117.396   4.6370  115.936   3.7404  108.216   2.1425 7.720154 4.310520 
1 1 1   17   20    9 o  136.049   2.0384  189.459   4.6544  179.471   9.6021  192.526   5.3214  133.486   3.5967  138.611   1.9195 -5.125290 4.076845 
1 1 1   17   20   10 o  112.009   2.1766  124.496   4.1160  129.266   8.6167  123.086   4.6850  113.217   3.8054  110.800   2.1142 2.417732 4.353249 
1 1 1   17   20   11 o   87.631   3.7203   74.495   3.8839   82.762   12.632   73.632   4.0816   89.603   7.0488   85.659   2.3825 3.944672 7.440555 
1 1 1   17   20   12 o   52.213   3.4644   27.609   3.0781   27.876   6.3140   27.526   3.5254   52.160   6.0526   52.266   3.3725 -0.1065369 6.928713 
1 1 1   17   20   13 o   32.139   5.4961   12.430   3.5648   5.7123   6.4991   15.321   4.2633   25.567   9.5136   38.711   5.5066 -13.14430 10.99227 
1 1 1   17   20   14 o   67.667   3.0845   44.536   3.7226   50.908   7.3231   42.316   4.3228   70.577   5.1880   64.757   3.3377 5.820625 6.168901 
1 1 1   17   20   15 o   70.624   2.8559   52.100   3.3235   47.884   6.9620   53.344   3.7823   68.426   5.0873   72.822   2.5969 -4.396469 5.711790 
1 1 1   17   20   16 o   77.384   3.3201   57.512   3.4741   66.116   9.8486   56.289   3.7128   79.951   6.1592   74.818   2.4812 5.133255 6.640149 
1 1 1   17   20   17 o   43.831   4.1111   18.742   2.8747   21.739   6.6404   18.051   3.1890   45.466   7.3025   42.196   3.7788 3.270084 8.222289 
1 1 1   17   20   18 o   62.433   3.1993   37.020   3.0358   44.312   7.5357   35.608   3.3169   65.437   5.7580   59.429   2.7906 6.007687 6.398550 
1 1 1   17   20   19 o   53.206   3.3980   27.237   3.1992   32.996   6.4435   25.352   3.6855   56.435   5.7088   49.977   3.6872 6.458031 6.796035 
1 1 1   17   20   20 o   37.869   4.6224   12.539   3.0721   22.516   6.3898   9.5391   3.5036   46.048   6.9382   29.691   6.1095 16.35705 9.244738 
1 1 1   17   20   21 o   22.079   5.6063   4.9378   3.3793  -7.5070   8.5925   7.2150   3.6755   18.592   8.7671   25.567   6.9900 -6.974377 11.21259 
1 1 1   17   20   22 o   46.327   4.3135   24.415   3.3075   19.431   6.2181   26.381   3.9058   41.823   7.7242   50.832   3.8419 -9.009254 8.626913 
1 1 1   17   20   23 o   22.386   5.8481   4.5780   3.2881   6.0926   5.7744   3.8513   4.0000   24.495   8.9918   20.277   7.4798 4.218666 11.69612 
1 1 1   17   20   24 o   39.510   5.0135   17.330   3.4984   16.438   6.3994   17.711   4.1779   37.758   8.6549   41.261   5.0628 -3.503918 10.02693 
1 1 1   17   20   25 o   29.998   5.5553   8.8270   3.6083   17.680   5.9683   3.7269   4.5299   39.438   7.8452   20.559   7.8677 18.87952 11.11067 
1 1 1   17   20   26 o   28.809   7.0401   9.9599   4.8594   10.290   6.0999   9.3863   8.0395   29.228   9.2933   28.390   10.578 0.8380241 14.08024 
1 1 1   17   20   27 o   24.884   7.0875   5.8491   5.0887   5.3783   6.0855   6.9436   9.2790   23.292   9.0716   26.477   10.892 -3.185368 14.17508 
1 1 1   17   20   28 o   30.806   7.6703   11.728   6.4502   18.545   8.9195   4.2549   9.3391   37.076   11.138   24.537   10.549 12.53932 15.34056 
1 1 1   17   20   29 o   19.770   9.2658   0.0000   0.0000  ?   ?   -3.9987   9.2338  ?   ?    19.770   9.2658      ?      ? 
1 1 1   17   20   30 o   23.812   10.400   0.0000   0.0000  ?   ?    4.4432   9.3579  ?   ?    23.812   10.400      ?      ? 
1 1 1   17   20   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   20   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   21    0 o  114.928   3.6229  133.982   8.1538  134.976   10.637  132.566   12.696  115.585   4.6175  114.272   5.5838 0.000000 0.000000 
1 1 1   17   21    1 o   85.841   2.2654   74.642   3.8562   64.605   5.5212   84.201   5.3881   80.128   3.4452   91.554   2.9426 -11.42552 4.530815 
1 1 1   17   21    2 o   78.342   2.1621   62.038   3.3156   59.842   5.2070   63.536   4.3000   77.127   3.3756   79.557   2.7025 -2.429802 4.324149 
1 1 1   17   21    3 o  117.717   2.0201  137.667   4.3733  143.000   8.0078  135.400   5.2205  119.227   3.3582  116.206   2.2462 3.020920 4.040183 
1 1 1   17   21    4 o  169.689   1.8640  286.054   5.5026  295.047   11.009  283.059   6.3531  171.296   3.2135  168.083   1.8899 3.212967 3.727997 
1 1 1   17   21    5 o  109.144   2.0876  115.939   3.9743  127.412   8.0370  112.226   4.5725  112.486   3.5724  105.802   2.1609 6.684250 4.175110 
1 1 1   17   21    6 o  178.767   1.8949  322.092   5.8989  318.329   11.660  323.386   6.8387  177.886   3.2773  179.648   1.9034 -1.762100 3.789875 
1 1 1   17   21    7 o  103.702   2.1736  109.800   3.8881  104.795   7.7230  111.499   4.5000  101.950   3.7877  105.455   2.1336 -3.505440 4.347250 
1 1 1   17   21    8 o   99.135   2.2491   96.097   3.8413  104.386   7.8913   93.523   4.3975  101.713   3.8792   96.558   2.2771 5.155128 4.498190 
1 1 1   17   21    9 o   51.750   3.9997   31.019   3.1685   21.499   6.7236   33.736   3.5924   45.593   7.3734   57.908   3.1019 -12.31464 7.999326 
1 1 1   17   21   10 o   95.130   2.3486   92.273   3.6802   89.205   7.8299   93.144   4.1694   93.900   4.1693   96.359   2.1635 -2.458961 4.697153 
1 1 1   17   21   11 o  140.073   3.0847  202.325   5.8257  194.255   15.877  203.581   6.2626  137.716   5.7644  142.431   2.1985 -4.715073 6.169387 
1 1 1   17   21   12 o  119.476   2.1745  142.247   4.6829  147.471   8.8658  140.226   5.5150  120.790   3.6699  118.161   2.3337 2.629585 4.349081 
1 1 1   17   21   13 o  115.446   2.0981  131.439   4.1053  139.702   8.5913  128.993   4.6734  117.523   3.6552  113.368   2.0611 4.154358 4.196269 
1 1 1   17   21   14 o   97.780   2.3611   94.929   3.8274   99.511   8.2321   93.666   4.3230   98.995   4.1579   96.565   2.2384 2.429207 4.722110 
1 1 1   17   21   15 o   84.864   4.0054   76.938   4.2622   70.452   12.406   77.806   4.5385   81.791   7.5838   87.938   2.5805 -6.147072 8.010782 
1 1 1   17   21   16 o   83.814   2.6760   71.745   3.8873   70.242   7.7042   72.258   4.5024   82.921   4.6455   84.706   2.6576 -1.785187 5.351964 
1 1 1   17   21   17 o  111.073   2.3086  128.616   4.4805  116.702   8.5990  133.056   5.2494  107.114   4.0139  115.032   2.2817 -7.917587 4.617124 
1 1 1   17   21   18 o  113.429   2.1085  136.586   3.9938  117.735   8.0756  142.689   4.5951  107.656   3.7507  119.203   1.9274 -11.54749 4.216922 
1 1 1   17   21   19 o   77.544   2.7998   61.265   3.4488   61.538   7.7559   61.197   3.8505   77.173   5.0250   77.916   2.4709 -0.7431488 5.599677 
1 1 1   17   21   20 o   69.435   2.8949   48.404   3.2150   50.912   7.2441   47.789   3.5877   70.065   5.1696   68.806   2.6071 1.259117 5.789821 
1 1 1   17   21   21 o   15.803   5.2264  -1.3532   2.8519  -8.0435   8.4944  -0.5033   3.0277   18.214   8.6411   13.391   5.8817 4.822718 10.45289 
1 1 1   17   21   22 o   22.418   5.2788   5.5899   2.6623   2.1708   5.8721   6.4745   2.9869   20.587   8.5830   24.249   6.1479 -3.661707 10.55762 
1 1 1   17   21   23 o   22.597   5.6003   5.3342   3.0011   3.4354   5.8748   6.0046   3.4910   21.814   8.7781   23.381   6.9569 -1.567200 11.20062 
1 1 1   17   21   24 o   22.624   5.5241   5.5877   2.9549   2.3507   6.1562   6.5568   3.3683   20.987   8.7715   24.260   6.7175 -3.272423 11.04821 
1 1 1   17   21   25 o   24.510   6.6974   5.3131   5.2334   9.8982   6.4482  -3.5358   8.9580   28.755   9.5733   20.265   9.3688 8.490324 13.39484 
1 1 1   17   21   26 f   24.199   6.8587   1.4607   4.8841  -3.1085   5.7173   13.801   9.3957   16.132   7.4681   32.266   11.506 -16.13470 13.71746 
1 1 1   17   21   27 o   19.222   6.2366  -2.3729   5.4719  -1.9629   8.0305  -2.7283   7.4762   19.749   9.0241   18.695   8.6108 1.054564 12.47322 
1 1 1   17   21   28 o   21.997   6.8975   1.2596   6.1453   3.9018   8.2292  -2.0715   9.2399   23.273   9.9502   20.721   9.5548 2.552570 13.79495 
1 1 1   17   21   29 o   22.819   9.7918   0.0000   0.0000  ?   ?    4.0193   8.0205  ?   ?    22.819   9.7918      ?      ? 
1 1 1   17   21   30 o   19.235   9.0890   0.0000   0.0000  ?   ?   -4.2393   9.3141  ?   ?    19.235   9.0890      ?      ? 
1 1 1   17   21   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   21   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   21   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   21   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   22    0 o  199.017   3.0922  396.176   11.915  388.370   15.025  409.401   19.556  196.550   3.8254  201.484   4.8594 0.000000 0.000000 
1 1 1   17   22    1 o   37.519   4.5656   14.614   3.3513   15.572   4.7953   13.699   4.6856   39.042   6.1412   35.996   6.7575 3.045757 9.131133 
1 1 1   17   22    2 o   86.955   2.1804   76.153   3.7845   73.476   5.4640   78.621   5.2467   85.466   3.1966   88.444   2.9661 -2.977470 4.360751 
1 1 1   17   22    3 o   39.263   4.5086   13.845   3.2072   20.697   6.4089   11.556   3.7044   44.829   7.1483   33.698   5.4965 11.13064 9.017165 
1 1 1   17   22    4 o  117.923   2.0170  139.164   4.1305  140.883   8.2464  138.588   4.7723  118.266   3.4864  117.579   2.0294 0.6873322 4.034028 
1 1 1   17   22    5 o   16.039   5.0663  -1.2694   2.8626  -0.6666   5.7827  -1.4650   3.2946   18.813   8.1965   13.265   5.9571 5.547389 10.13259 
1 1 1   17   22    6 o  150.400   1.8648  227.740   4.8793  226.092   9.6681  228.304   5.6519  149.870   3.2255  150.930   1.8724 -1.059647 3.729559 
1 1 1   17   22    7 o   54.586   3.3489   29.942   3.1364   30.826   6.3900   29.662   3.5999   54.908   5.8189   54.265   3.3169 0.6425858 6.697866 
1 1 1   17   22    8 o  148.851   1.9119  224.402   4.9631  219.209   9.7562  226.215   5.7648  147.492   3.3073  150.211   1.9189 -2.718536 3.823717 
1 1 1   17   22    9 o   79.102   2.6311   66.296   3.4693   57.580   7.0473   69.084   3.9857   75.266   4.6816   82.938   2.4028 -7.672005 5.262244 
1 1 1   17   22   10 o   47.933   4.0456   24.452   3.3951   21.693   6.4342   25.516   3.9968   45.672   7.0439   50.194   3.9813 -4.521404 8.091169 
1 1 1   17   22   11 o  126.612   3.2519  162.293   5.2967  164.389   15.430  162.014   5.6394  126.208   6.1131  127.016   2.2199 -0.8088150 6.503712 
1 1 1   17   22   12 o   29.066   5.5973   8.0123   2.8023   11.500   6.4121   7.1888   3.1156   32.245   9.3809   25.887   6.1088 6.357510 11.19462 
1 1 1   17   22   13 o  113.776   2.1871  127.684   4.4036  136.834   8.6533  124.487   5.1155  116.245   3.7220  111.306   2.2980 4.939056 4.374218 
1 1 1   17   22   14 o   38.014   5.2274   16.178   3.3371   14.045   6.6868   16.885   3.8510   35.373   9.3204   40.654   4.7363 -5.280823 10.45475 
1 1 1   17   22   15 o   95.083   2.2362   89.713   3.5267   94.308   7.5847   88.445   3.9836   96.341   3.9364   93.826   2.1228 2.514664 4.472338 
1 1 1   17   22   16 o   56.984   3.3971   35.629   2.9205   29.639   6.6594   37.056   3.2497   53.330   6.2436   60.638   2.6795 -7.308681 6.794292 
1 1 1   17   22   17 f   86.616   4.0127   89.727   3.7455   63.964   11.992   92.512   3.9428   77.286   7.7579   95.945   2.0547 -18.65865 8.025422 
1 1 1   17   22   18 f   22.662   5.3117   5.7089   2.6015   0.9529   6.5962   6.5849   2.8309   20.697   8.8805   24.627   5.8304 -3.930609 10.62341 
1 1 1   17   22   19 o   85.690   2.3483   77.323   3.3609   69.392   6.8625   79.826   3.8549   82.321   4.1681   89.058   2.1643 -6.736679 4.696506 
1 1 1   17   22   20 o   62.045   3.2569   42.884   3.0674   34.641   6.8685   44.938   3.4282   57.375   5.9856   66.715   2.5693 -9.339588 6.513749 
1 1 1   17   22   21 o   36.188   4.8878   13.230   3.0456   16.866   6.1996   12.074   3.4966   38.355   8.3159   34.020   5.1390 4.334538 9.775647 
1 1 1   17   22   22 o   81.990   2.5508   65.240   3.6697   75.759   7.4277   61.843   4.2208   85.786   4.3292   78.194   2.6989 7.591774 5.101612 
1 1 1   17   22   23 o   61.930   5.1178   44.806   5.6847   51.171   7.0559   33.030   9.5966   69.999   5.0400   53.861   8.9087 16.13775 10.23558 
1 1 1   17   22   24 f   24.663   6.7655   5.3950   5.3454   9.9504   6.5174  -3.9669   9.3432   28.831   9.6245   20.496   9.5109 8.335011 13.53097 
1 1 1   17   22   25 o   56.111   6.5699   37.982   7.1368   41.677   9.9177   34.014   10.278   60.127   8.2474   52.095   10.229 8.031208 13.13974 
1 1 1   17   22   26 o   26.700   7.6640   7.2648   6.4195   9.8913   9.3860   4.9565   8.7993   28.701   11.248   24.700   10.413 4.000383 15.32803 
1 1 1   17   22   27 o   54.786   6.5386   36.652   7.0227   38.121   10.087   35.271   9.7832   56.314   8.9560   53.257   9.5291 3.056160 13.07725 
1 1 1   17   22   28 o   47.841   7.2958   30.257   7.0407   42.398   10.338   19.756   9.6149   58.994   8.7623   36.687   11.668 22.30681 14.59167 
1 1 1   17   22   29 o   38.516   11.510   0.0000   0.0000  ?   ?    22.204   9.5414  ?   ?    38.516   11.510      ?      ? 
1 1 1   17   22   30 o   31.730   11.779   0.0000   0.0000  ?   ?    15.887   9.9504  ?   ?    31.730   11.779      ?      ? 
1 1 1   17   22   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   22   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   22   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   23    0 o  157.555   2.7789  251.289   7.5571  252.621   8.7343  247.321   15.072  158.670   2.7542  156.441   4.8274 0.000000 0.000000 
1 1 1   17   23    1 o   47.508   4.0459   22.745   3.7449   24.451   6.1102   21.719   4.7394   48.815   6.2584   46.200   5.1291 2.614887 8.091731 
1 1 1   17   23    2 o  138.541   1.8443  192.587   5.0806  194.917   7.6262  190.728   6.8125  139.262   2.7381  137.821   2.4715 1.440430 3.688571 
1 1 1   17   23    3 o   60.236   3.0707   38.791   3.3049   31.970   5.9494   41.835   3.9745   56.002   5.3118   64.470   3.0824 -8.467823 6.141365 
1 1 1   17   23    4 o   53.783   3.4908   30.698   3.1371   27.046   6.3659   31.870   3.6052   51.315   6.2028   56.250   3.2046 -4.934944 6.981696 
1 1 1   17   23    5 o   35.071   5.0258   15.740   2.9601   7.7930   5.9812   18.318   3.4066   27.590   9.2201   42.551   4.0029 -14.96125 10.05157 
1 1 1   17   23    6 o   93.753   2.3307   88.319   3.6564   89.184   7.6942   88.066   4.1555   93.838   4.0997   93.668   2.2182 0.1701126 4.661355 
1 1 1   17   23    7 o   28.779   5.2535   6.9738   2.7770   14.281   5.7142   4.7143   3.1774   36.195   8.0977   21.362   6.6952 14.83301 10.50705 
1 1 1   17   23    8 o   37.587   4.6300   13.858   2.8901   16.938   6.1283   12.977   3.2774   39.466   8.0430   35.709   4.5891 3.756641 9.260093 
1 1 1   17   23    9 o   24.834   5.7433   6.3548   3.1015   5.6436   5.8953   6.6269   3.6469   24.815   9.0878   24.853   7.0253 -0.3757095E-01 11.48660 
1 1 1   17   23   10 o   42.825   3.9800   16.467   2.8408   23.488   6.4546   14.780   3.1637   47.496   6.7949   38.154   4.1461 9.342735 7.959906 
1 1 1   17   23   11 o   29.260   6.0580   9.5590   2.9727   4.6226   9.4534   10.101   3.1315   27.093   11.044   31.428   4.9821 -4.335024 12.11598 
1 1 1   17   23   12 o   65.508   3.0592   44.209   3.5532   42.508   6.7649   44.857   4.1756   64.353   5.2561   66.663   3.1319 -2.310760 6.118471 
1 1 1   17   23   13 o   73.640   2.5529   53.626   3.1320   57.385   6.7194   52.583   3.5401   74.987   4.4804   72.293   2.4484 2.694214 5.105714 
1 1 1   17   23   14 o   44.329   3.7812   18.240   2.7642   24.013   6.2781   16.851   3.0787   47.918   6.5509   40.741   3.7784 7.177319 7.562427 
1 1 1   17   23   15 f   83.228   2.4084   68.622   3.2130   72.792   7.2501   67.603   3.5841   84.453   4.2924   82.003   2.1854 2.450317 4.816710 
1 1 1   17   23   16 o   56.051   3.3033   33.119   2.8949   30.895   6.5065   33.668   3.2325   54.364   5.9843   57.739   2.7993 -3.375042 6.606633 
1 1 1   17   23   17 o   21.066   5.5574   3.5959   2.5217   4.9767   6.2009   3.3223   2.7603   23.819   9.1818   18.312   6.2635 5.507603 11.11474 
1 1 1   17   23   18 o   20.327   5.3780   3.7934   2.5684   1.1069   6.3086   4.3271   2.8119   20.439   8.7243   20.215   6.2909 0.2236366 10.75590 
1 1 1   17   23   19 o   32.956   5.3013   12.497   2.8734   10.824   6.5127   12.902   3.2018   30.539   9.5881   35.373   4.5259 -4.833412 10.60255 
1 1 1   17   23   20 o   42.528   3.4358   17.156   2.7026   23.262   5.1322   14.813   3.1791   47.106   5.4476   37.949   4.1885 9.156475 6.871664 
1 1 1   17   23   21 o   35.754   5.9800   17.328   3.4751   8.4688   9.1161   18.834   3.7589   28.756   11.123   42.752   4.3962 -13.99619 11.96008 
1 1 1   17   23   22 o   42.334   5.2960   19.632   4.3443   24.526   6.5573   15.803   5.7998   47.563   6.8934   37.105   8.0418 10.45719 10.59196 
1 1 1   17   23   23 o   28.168   7.2897   5.3386   6.6553   18.445   9.3566  -8.0835   9.4684   37.406   11.442   18.931   9.0351 18.47488 14.57942 
1 1 1   17   23   24 o   56.654   8.5571   37.378   9.6959   37.378   9.6959  ?   ?    56.654   8.5571  ?   ?       ?      ? 
1 1 1   17   23   25 o   35.710   7.5205   16.760   5.7584   16.884   8.5555   16.657   7.7859   35.574   10.954   35.846   10.308 -0.2719383 15.04095 
1 1 1   17   23   26 o   20.447   6.6525  -2.1005   6.2593  -3.4100   8.6343  -0.6501   9.0871   19.547   9.0983   21.347   9.7080 -1.799868 13.30507 
1 1 1   17   23   27 o   33.927   7.3842   14.759   6.3751   4.5862   8.7450   26.297   9.3132   23.781   10.215   44.072   10.666 -20.29153 14.76836 
1 1 1   17   23   28 o   28.646   7.1313   8.3488   5.8158   20.979   9.0607  -0.5005   7.5843   37.881   11.193   19.411   8.8389 18.46914 14.26250 
1 1 1   17   23   29 o   45.938   10.677   0.0000   0.0000  ?   ?    29.630   9.6320  ?   ?    45.938   10.677      ?      ? 
1 1 1   17   23   30 o   15.090   7.5246   0.0000   0.0000  ?   ?  -17.3066   9.2022  ?   ?    15.090   7.5246      ?      ? 
1 1 1   17   23   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   23   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   24    0 o   40.807   7.4577   21.206   4.5930   22.124   5.2998   18.435   9.2059   45.592   5.9750   36.022   13.666 0.000000 0.000000 
1 1 1   17   24    1 o   25.308   5.4573   4.1309   3.5019   13.278   5.7628  -1.2248   4.4095   34.805   8.3690   15.811   7.0062 18.99456 10.91457 
1 1 1   17   24    2 o   83.645   2.2132   69.064   3.6522   79.450   5.7742   62.138   4.7151   88.752   3.2530   78.539   3.0018 10.21305 4.426381 
1 1 1   17   24    3 o   65.460   2.5243   42.979   3.2055   44.632   5.2547   41.999   4.0454   66.376   3.9583   64.544   3.1339 1.832321 5.048652 
1 1 1   17   24    4 o   93.918   2.1462   90.901   3.5921   84.402   6.7328   93.488   4.2471   91.346   3.6853   96.491   2.2008 -5.145424 4.292431 
1 1 1   17   24    5 o   84.835   2.3010   71.784   3.3778   74.328   6.8126   70.955   3.8895   85.629   3.9780   84.040   2.3141 1.589012 4.602070 
1 1 1   17   24    6 o   21.347   5.3904   4.3840   2.7314   1.4050   5.9055   5.1947   3.0808   20.528   8.5861   22.166   6.5197 -1.637756 10.78086 
1 1 1   17   24    7 o   76.059   2.5518   57.985   3.3256   59.571   6.7890   57.484   3.8146   76.513   4.4365   75.604   2.5228 0.9091339 5.103605 
1 1 1   17   24    8 o   65.295   2.9753   45.515   3.4310   38.427   6.3360   48.455   4.0811   61.252   5.1720   69.338   2.9429 -8.086037 5.950677 
1 1 1   17   24    9 o  118.297   1.9945  140.557   3.9551  141.753   8.3007  140.205   4.4986  118.385   3.5058  118.209   1.9028 0.1757660 3.988910 
1 1 1   17   24   10 o   73.221   2.8131   59.711   3.3050   45.459   6.7960   64.126   3.7824   66.582   5.1035   79.860   2.3681 -13.27782 5.626145 
1 1 1   17   24   11 o   69.688   4.4753   57.983   4.0265   40.784   10.474   60.966   4.3617   61.610   8.5000   77.767   2.8044 -16.15635 8.950693 
1 1 1   17   24   12 o   83.344   2.4164   71.908   3.3137   67.506   6.9985   73.180   3.7621   81.364   4.3007   85.324   2.2046 -3.960632 4.832872 
1 1 1   17   24   13 o  112.415   2.0882  128.259   4.0476  126.251   8.1024  128.926   4.6724  111.551   3.6317  113.280   2.0623 -1.728569 4.176415 
1 1 1   17   24   14 o  111.386   2.0734  128.108   3.7791  120.544   8.0506  130.246   4.2799  108.891   3.6966  113.881   1.8791 -4.989784 4.146827 
1 1 1   17   24   15 o   85.173   2.4022   75.494   3.2280   70.709   7.2012   76.697   3.6112   83.025   4.3368   87.321   2.0678 -4.296326 4.804495 
1 1 1   17   24   16 o   47.559   3.5609   21.978   2.6971   25.897   6.2640   21.086   2.9884   49.536   6.3226   45.582   3.2780 3.954754 7.121851 
1 1 1   17   24   17 o  102.082   2.2056  106.785   3.7787  103.477   7.8264  107.791   4.3149  100.657   3.8877  103.506   2.0844 -2.848419 4.411169 
1 1 1   17   24   18 o   53.799   3.6320   32.014   2.9849   27.142   6.7010   33.221   3.3340   50.347   6.6548   57.251   2.9117 -6.903793 7.263906 
1 1 1   17   24   19 o  102.865   2.2650  107.662   3.9862  107.318   8.0860  107.772   4.5816  102.322   3.9513  103.408   2.2153 -1.085831 4.529922 
1 1 1   17   24   20 o   20.827   6.5152  -1.0445   4.7085   3.9940   9.2852  -2.7887   5.4631   25.420   10.705   16.235   7.4286 9.184660 13.03038 
1 1 1   17   24   21 o   69.394   4.2655   50.821   5.7142   53.407   9.4714   49.341   7.1651   70.230   6.7432   68.559   5.2255 1.671196 8.530913 
1 1 1   17   24   22 o   19.039   8.4712   0.0000   0.0000  ?   ?   -0.4801   6.5266  ?   ?    19.039   8.4712      ?      ? 
1 1 1   17   24   23 o   21.184   6.8632  -1.9838   6.5369  -0.0987   9.6987  -3.5529   8.8487   22.444   10.142   19.924   9.2493 2.520086 13.72643 
1 1 1   17   24   24 o   20.631   6.6806  -2.8413   6.3331   2.2474   9.0302  -7.7668   8.8843   23.112   10.155   18.150   8.6836 4.962694 13.36112 
1 1 1   17   24   25 o   25.907   7.4304   6.8101   6.1399   3.5660   8.7554   9.9492   8.6125   23.507   10.161   28.308   10.844 -4.801062 14.86076 
1 1 1   17   24   26 o   41.585   10.986   23.931   9.2755   23.931   9.2755  ?   ?    41.585   10.986  ?   ?       ?      ? 
1 1 1   17   24   27 o   44.989   7.3558   27.672   6.4941   28.534   9.0566   26.760   9.3171   46.142   10.091   43.836   10.705 2.305782 14.71154 
1 1 1   17   24   28 o   38.986   10.379   0.0000   0.0000  ?   ?    21.336   8.2388  ?   ?    38.986   10.379      ?      ? 
1 1 1   17   24   29 f   42.159   11.544   0.0000   0.0000  ?   ?    26.836   10.015  ?   ?    42.159   11.544      ?      ? 
1 1 1   17   24   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   24   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   24   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   25    0 o   17.779   7.5089   3.9265   4.2477   4.0412   4.9352   3.5989   8.3437   16.849   9.5707   18.710   11.573 0.000000 0.000000 
1 1 1   17   25    1 o   50.672   3.5881   25.458   3.5364   29.739   5.8751   23.026   4.4285   53.819   5.4581   47.525   4.6591 6.294559 7.176245 
1 1 1   17   25    2 o   36.002   4.4238   13.706   3.0600   13.075   4.6992   14.170   4.0320   34.849   6.9886   37.155   5.4259 -2.306343 8.847677 
1 1 1   17   25    3 o   53.735   2.9902   30.160   3.0534   26.448   5.0020   32.365   3.8549   50.875   4.9159   56.594   3.4057 -5.719589 5.980437 
1 1 1   17   25    4 o   37.739   4.2662   12.567   2.8601   19.839   5.9565   10.389   3.2605   43.624   6.8271   31.853   5.1180 11.77058 8.532473 
1 1 1   17   25    5 o   35.032   4.7671   13.683   2.8475   11.607   5.5362   14.430   3.3204   32.414   8.4532   37.650   4.4095 -5.236332 9.534161 
1 1 1   17   25    6 o   42.870   4.5559   20.416   3.3224   16.985   6.1244   21.847   3.9548   39.398   8.0508   46.342   4.2670 -6.944309 9.111707 
1 1 1   17   25    7 o   62.274   2.9856   38.669   3.1201   40.941   6.6037   38.016   3.5402   63.142   5.2292   61.407   2.8826 1.735603 5.971127 
1 1 1   17   25    8 o   44.424   3.8532   19.931   3.1124   21.320   5.8335   19.379   3.6800   45.222   6.4499   43.626   4.2176 1.595310 7.706439 
1 1 1   17   25    9 f   95.055   2.2182   91.956   3.4778   90.100   7.4064   92.482   3.9390   94.156   3.9330   95.954   2.0526 -1.798088 4.436406 
1 1 1   17   25   10 f   34.248   5.0040   11.827   3.0337   15.125   5.8404   10.609   3.5502   36.959   8.1216   31.537   5.8481 5.422281 10.00807 
1 1 1   17   25   11 o   39.074   6.1939   16.885   2.9162   16.414   9.8600   16.931   3.0528   37.319   11.810   40.829   3.7385 -3.509705 12.38784 
1 1 1   17   25   12 o   22.905   5.5040   3.8682   2.5139   9.0142   5.7929   2.6742   2.7904   28.531   9.0549   17.279   6.2596 11.25126 11.00792 
1 1 1   17   25   13 o   33.192   4.9330   11.105   2.7091   13.619   5.9536   10.448   3.0423   34.552   8.6315   31.832   4.7786 2.719210 9.866018 
1 1 1   17   25   14 o   43.570   3.6477   17.531   2.6906   24.001   5.9266   15.852   3.0197   47.727   6.2088   39.414   3.8307 8.313911 7.295465 
1 1 1   17   25   15 o   47.106   3.7654   20.945   2.8768   26.896   6.6416   19.570   3.1917   50.373   6.5925   43.839   3.6402 6.533878 7.530727 
1 1 1   17   25   16 o   57.229   3.2501   32.381   3.0539   36.377   6.7385   31.348   3.4259   58.868   5.7233   55.590   3.0814 3.278282 6.500127 
1 1 1   17   25   17 o   32.471   5.2173   10.936   2.8518   13.123   6.2575   10.362   3.2039   33.410   9.1142   31.532   5.0804 1.878613 10.43455 
1 1 1   17   25   18 o   34.098   6.2159   13.610   4.3356   16.395   6.0359   10.641   6.2316   37.940   8.1876   30.256   9.3549 7.683807 12.43186 
1 1 1   17   25   19 o   47.153   4.8239   23.976   4.5445   24.916   6.3890   23.013   6.4654   48.184   6.6298   46.122   7.0090 2.062031 9.647838 
1 1 1   17   25   20 o   65.529   7.3125   0.0000   0.0000  ?   ?    47.291   9.5835  ?   ?    65.529   7.3125      ?      ? 
1 1 1   17   25   21 o   30.434   7.8989   11.486   6.2899   11.948   9.2224   11.083   8.6006   30.857   11.360   30.012   10.978 0.8448658 15.79770 
1 1 1   17   25   22 o   30.634   11.055   12.043   8.6952   12.043   8.6952  ?   ?    30.634   11.055  ?   ?       ?      ? 
1 1 1   17   25   23 o   30.750   6.9204   8.9857   6.1996   23.242   8.8845  -4.5440   8.6551   42.320   10.527   19.180   8.9859 23.14030 13.84082 
1 1 1   17   25   24 o   26.833   7.0377   2.4666   6.6601 -14.5188   9.4363   19.326   9.4013   16.504   8.1292   37.161   11.490 -20.65700 14.07533 
1 1 1   17   25   25 o   40.209   11.230   0.0000   0.0000  ?   ?    22.802   9.3744  ?   ?    40.209   11.230      ?      ? 
1 1 1   17   25   26 o   22.657   6.8265   4.4074   5.4480   3.6005   7.9752   5.1134   7.4599   22.269   9.6630   23.045   9.6452 -0.7762547 13.65295 
1 1 1   17   25   27 o   44.393   7.6612   27.932   6.9969   38.957   10.403   18.824   9.4551   53.931   10.019   34.854   11.592 19.07786 15.32231 
1 1 1   17   25   28 o   17.735   8.5491   0.0000   0.0000  ?   ?   -7.1964   9.0247  ?   ?    17.735   8.5491      ?      ? 
1 1 1   17   25   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   25   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   25   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   26    0 o   25.984   7.3218   10.593   4.0174   12.220   4.6419   5.7367   8.0196   31.662   8.5005   20.306   11.924 0.000000 0.000000 
1 1 1   17   26    1 o   63.935   3.0229   40.614   3.7390   45.574   6.2652   37.870   4.6598   66.775   4.6913   61.094   3.8136 5.680996 6.045802 
1 1 1   17   26    2 o   47.350   3.2924   23.070   3.0509   22.089   4.7780   23.745   3.9644   46.381   5.1508   48.320   4.1022 -1.938663 6.584785 
1 1 1   17   26    3 o   43.513   3.3137   19.262   2.7022   19.640   4.7479   19.080   3.2865   43.662   5.4371   43.363   3.7895 0.2984734 6.627392 
1 1 1   17   26    4 o   88.740   2.2010   79.423   3.4317   79.784   6.7113   79.296   3.9932   88.664   3.7847   88.815   2.2480 -0.1510315 4.401997 
1 1 1   17   26    5 o   34.777   4.8596   14.608   2.8865   9.4312   5.5287   16.548   3.3844   29.247   8.7657   40.307   4.1983 -11.05974 9.719234 
1 1 1   17   26    6 f  112.993   2.0062  128.460   3.8990  129.383   7.8806  128.160   4.4865  113.016   3.4865  112.970   1.9857 0.4521179E-01 4.012347 
1 1 1   17   26    7 o   41.427   4.5667   19.671   3.1982   14.874   5.8064   21.760   3.8319   36.636   8.1384   46.219   4.1454 -9.583633 9.133328 
1 1 1   17   26    8 o   51.280   3.1880   25.981   2.8298   28.755   5.7826   25.107   3.2449   52.747   5.4814   49.813   3.2571 2.933830 6.376094 
1 1 1   17   26    9 o   21.226   5.5747   4.1090   3.0197   2.1189   5.8280   4.8394   3.5306   20.834   8.6097   21.618   7.0838 -0.7837009 11.14930 
1 1 1   17   26   10 o   24.035   5.5609   5.6121   2.6377   7.0334   5.9042   5.2577   2.9483   26.003   9.1364   22.067   6.3421 3.935783 11.12188 
1 1 1   17   26   11 o   60.599   4.5417   37.019   3.2033   41.089   10.548   36.606   3.3621   61.020   8.6432   60.178   2.7935 0.8417549 9.083454 
1 1 1   17   26   12 o   47.002   4.3401   26.311   2.9537   18.995   6.4274   28.269   3.3257   41.198   8.0889   52.807   3.1490 -11.60878 8.680245 
1 1 1   17   26   13 o   33.931   5.1725   12.777   2.9980   12.082   6.1860   12.991   3.4275   32.386   9.1480   35.476   4.8307 -3.089779 10.34507 
1 1 1   17   26   14 o   67.121   2.8895   47.527   3.1391   43.793   6.7245   48.567   3.5496   64.890   5.1815   69.352   2.5591 -4.462326 5.778989 
1 1 1   17   26   15 o   73.919   2.6358   56.137   3.3424   55.347   6.7267   56.395   3.8515   73.146   4.5981   74.693   2.5782 -1.547508 5.271641 
1 1 1   17   26   16 o   20.480   5.4150   3.7395   2.5105   3.2384   6.0236   3.8449   2.7619   21.757   8.8338   19.202   6.2653 2.554762 10.83002 
1 1 1   17   26   17 o   52.057   4.4224   28.840   4.5940   27.709   6.6254   29.888   6.3757   50.948   6.5022   53.165   5.9961 -2.217201 8.844839 
1 1 1   17   26   18 o   26.023   6.8903   6.9615   4.7381   7.7169   7.6741   6.4961   6.0232   27.082   10.276   24.964   9.1816 2.118126 13.78062 
1 1 1   17   26   19 o   30.557   7.6401   11.085   5.9563   15.163   8.6674   7.4349   8.1990   34.348   11.094   26.766   10.508 7.582153 15.28019 
1 1 1   17   26   20 o   26.186   10.474   0.0000   0.0000  ?   ?    7.0174   8.2932  ?   ?    26.186   10.474      ?      ? 
1 1 1   17   26   21 o   23.107   7.0152   1.5773   6.2747  -5.8270   9.2192   7.9672   8.5644   19.294   9.0931   26.921   10.685 -7.626648 14.03049 
1 1 1   17   26   22 o   25.012   10.284   5.8758   8.2674   5.8758   8.2674  ?   ?    25.012   10.284  ?   ?       ?      ? 
1 1 1   17   26   23 o   42.603   7.3440   24.242   6.3081   28.921   8.7097   19.080   9.1484   48.213   9.3667   36.993   11.314 11.22015 14.68804 
1 1 1   17   26   24 o   24.601   7.3362   4.9807   6.4072  -0.0909   8.9872   10.223   9.1370   21.176   9.6369   28.026   11.064 -6.850142 14.67249 
1 1 1   17   26   25 o   44.017   7.4625   26.644   6.5663   20.722   8.9503   33.547   9.6629   37.715   11.119   50.318   9.9561 -12.60215 14.92490 
1 1 1   17   26   26 o   28.030   7.4443   7.9617   6.5383   20.982   9.8044  -2.4664   8.7742   36.650   11.795   19.410   9.0856 17.23995 14.88865 
1 1 1   17   26   27 o   24.110   7.3460   5.9007   6.4399   7.2123   9.1853   4.6325   9.0314   24.965   10.587   23.255   10.186 1.709974 14.69194 
1 1 1   17   26   28 o   27.990   10.408   0.0000   0.0000  ?   ?    11.267   7.7758  ?   ?    27.990   10.408      ?      ? 
1 1 1   17   26   29 o   43.440   11.042   0.0000   0.0000  ?   ?    27.996   9.6171  ?   ?    43.440   11.042      ?      ? 
1 1 1   17   26   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   27    0 o  153.312   2.7138  243.748   7.3021  251.300   8.5747  223.819   13.930  158.135   2.7130  148.488   4.7008 0.000000 0.000000 
1 1 1   17   27    1 o   56.450   2.9363   32.658   3.2950   35.334   4.5561   29.723   4.7710   58.959   3.8638   53.940   4.4225 5.018642 5.872600 
1 1 1   17   27    2 o   87.573   2.1030   78.684   3.6092   69.913   5.4950   85.339   4.7865   83.111   3.3058   92.034   2.6004 -8.923035 4.205998 
1 1 1   17   27    3 o   24.479   5.2725   5.9821   2.8506   9.0333   4.4993   3.9360   3.6845   28.610   7.6946   20.349   7.2105 8.261272 10.54507 
1 1 1   17   27    4 o   39.490   3.8428   14.943   2.6477   18.646   5.4783   13.814   3.0245   42.169   6.4957   36.811   4.1081 5.357731 7.685687 
1 1 1   17   27    5 o   28.398   5.3883   8.1119   2.7523   10.616   5.7623   7.3718   3.1328   30.714   8.8792   26.083   6.1068 4.630478 10.77653 
1 1 1   17   27    6 o   16.972   5.1259  -0.3994   2.5943   3.3726   5.5729  -1.4429   2.9313   21.677   8.6143   12.267   5.5579 9.409452 10.25171 
1 1 1   17   27    7 o   51.513   3.3480   27.412   2.8605   27.154   6.0364   27.487   3.2484   50.934   5.9257   52.092   3.1180 -1.158512 6.695939 
1 1 1   17   27    8 o   29.670   5.0563   10.621   2.6165   6.9869   5.8957   11.512   2.9198   25.849   9.1249   33.491   4.3591 -7.642672 10.11265 
1 1 1   17   27    9 o   29.542   5.0252   10.965   2.7978   5.4714   5.7657   12.657   3.1998   24.012   8.9556   35.072   4.5617 -11.06036 10.05045 
1 1 1   17   27   10 o   47.930   3.7176   24.611   3.0131   22.322   6.0315   25.373   3.4782   45.903   6.5698   49.957   3.4812 -4.053539 7.435126 
1 1 1   17   27   11 f   21.087   6.2657   0.1554   2.9050   8.4753   8.9885  -0.8150   3.0698   29.001   11.087   13.172   5.8402 15.82885 12.53141 
1 1 1   17   27   12 o   25.028   5.3061   7.1220   2.7166   5.3364   5.4713   7.7062   3.1296   23.507   8.7326   26.549   6.0299 -3.041960 10.61212 
1 1 1   17   27   13 o   40.050   4.1478   14.857   2.9261   21.713   6.1197   12.825   3.3317   44.926   6.8108   35.173   4.7361 9.752884 8.295623 
1 1 1   17   27   14 o   43.969   3.8223   18.313   2.6495   23.583   6.3470   17.200   2.9157   46.876   6.7700   41.062   3.5504 5.814339 7.644507 
1 1 1   17   27   15 o   45.437   5.8666   23.375   5.0625   22.218   8.0416   24.135   6.5156   43.485   9.5082   47.389   6.8747 -3.904137 11.73312 
1 1 1   17   27   16 o   33.682   6.9169   12.806   4.6604   16.467   8.3643   11.157   5.6122   36.453   10.749   30.910   8.7077 5.542593 13.83375 
1 1 1   17   27   17 o   25.151   7.1471   5.6427   5.5024   6.9082   7.8997   4.4503   7.6687   26.262   10.313   24.041   9.8980 2.221159 14.29424 
1 1 1   17   27   18 o   23.229   7.0107   3.1293   5.7344   3.7619   8.5381   2.6094   7.7399   23.975   10.189   22.484   9.6325 1.490732 14.02142 
1 1 1   17   27   19 o   31.642   7.6969   12.527   5.8305   10.197   7.5329   16.008   9.2081   28.818   10.300   34.467   11.440 -5.649057 15.39372 
1 1 1   17   27   20 o   18.654   8.7110   0.0000   0.0000  ?   ?   -4.0796   7.9969  ?   ?    18.654   8.7110      ?      ? 
1 1 1   17   27   21 o   39.273   7.6367   20.549   6.1927   21.334   8.6441   19.721   8.8760   40.282   10.589   38.265   11.006 2.017330 15.27336 
1 1 1   17   27   22 o   24.450   10.406   5.1084   8.9300   5.1084   8.9300  ?   ?    24.450   10.406  ?   ?       ?      ? 
1 1 1   17   27   23 o   80.825   4.5986   73.734   7.3744   81.707   10.304   65.363   10.558   85.999   5.9908   75.650   6.9784 10.34975 9.197187 
1 1 1   17   27   24 o   32.131   8.0133   15.504   6.4852   13.092   9.2429   17.844   9.1015   29.842   11.291   34.421   11.374 -4.578955 16.02661 
1 1 1   17   27   25 o   39.116   7.7757   22.477   6.4562   18.319   9.0772   26.734   9.1846   34.665   11.358   43.566   10.622 -8.901573 15.55130 
1 1 1   17   27   26 f   21.038   6.8085   0.2754   6.4103   3.2090   9.5784  -2.1044   8.6271   22.709   10.179   19.366   9.0453 3.342840 13.61702 
1 1 1   17   27   27 o   19.107   6.3267  -3.2626   6.1956  -8.4740   8.8565   1.7319   8.6702   17.034   8.2672   21.179   9.5791 -4.144756 12.65331 
1 1 1   17   27   28 o   22.139   9.4747   0.0000   0.0000  ?   ?    4.6183   7.4747  ?   ?    22.139   9.4747      ?      ? 
1 1 1   17   27   29 o   22.371   9.9050   0.0000   0.0000  ?   ?    5.5416   8.7880  ?   ?    22.371   9.9050      ?      ? 
1 1 1   17   28    0 o   46.662   6.0301   23.442   4.7038   21.968   5.6169   26.904   8.6067   45.687   6.2562   47.637   10.310 0.000000 0.000000 
1 1 1   17   28    1 o   21.934   5.4870   4.7630   3.0063   4.8884   4.4663   4.6590   4.0651   22.260   7.9336   21.609   7.5821 0.6514874 10.97410 
1 1 1   17   28    2 o   34.549   5.2225   13.465   3.3109   11.913   5.9622   14.157   3.9811   32.210   8.9432   36.888   5.3962 -4.678158 10.44509 
1 1 1   17   28    3 o   19.943   5.4809   3.0891   3.1350   3.5307   4.5707   2.6967   4.3080   20.600   7.8973   19.286   7.6023 1.313686 10.96188 
1 1 1   17   28    4 o   18.651   5.4294   0.7704   3.1106   4.4738   5.5975  -0.8843   3.7415   22.737   8.7329   14.564   6.4538 8.173022 10.85887 
1 1 1   17   28    5 o   77.444   2.4075   60.587   3.4571   61.893   6.2036   59.999   4.1635   77.818   3.9860   77.070   2.7011 0.7480316 4.814996 
1 1 1   17   28    6 o   50.562   3.7274   26.857   3.6313   25.254   5.8796   27.846   4.6172   49.055   5.9929   52.069   4.4337 -3.014339 7.454724 
1 1 1   17   28    7 o   91.017   2.3221   86.103   3.7813   79.391   7.0200   88.846   4.4881   88.145   3.9821   93.890   2.3901 -5.744888 4.644271 
1 1 1   17   28    8 o   45.616   4.1454   21.282   3.4819   23.245   6.4047   20.458   4.1486   46.681   6.8601   44.551   4.6560 2.129948 8.290897 
1 1 1   17   28    9 o   53.998   3.1994   28.018   3.0612   34.612   6.1727   25.867   3.5253   57.598   5.3584   50.397   3.4975 7.200809 6.398829 
1 1 1   17   28   10 o   36.844   4.9146   18.094   2.9968   8.7893   5.7691   21.532   3.5071   27.821   9.0552   45.866   3.8232 -18.04568 9.829182 
1 1 1   17   28   11 o   54.553   5.1832   31.132   3.3347   34.534   10.277   30.731   3.5255   54.128   9.8581   54.977   3.2063 -0.8486938 10.36647 
1 1 1   17   28   12 o   50.203   3.6182   26.305   2.9418   26.112   6.3980   26.357   3.3127   49.491   6.4639   50.915   3.2532 -1.424385 7.236347 
1 1 1   17   28   13 o   29.771   7.5525   10.083   5.7337   11.316   7.3659   8.1874   9.1337   31.033   10.232   28.509   11.112 2.524647 15.10492 
1 1 1   17   28   14 f   51.682   5.3565   30.530   5.1166   25.370   8.1006   33.955   6.5998   46.716   8.9908   56.648   5.8253 -9.931538 10.71301 
1 1 1   17   28   15 o   21.861   6.3195   0.7473   4.4125   8.8716   7.6544  -3.2964   5.4001   28.039   10.346   15.683   7.2595 12.35614 12.63899 
1 1 1   17   28   16 o   30.838   7.3566   11.782   5.4954   14.350   7.5740   8.9282   7.9856   33.730   10.290   27.946   10.516 5.783888 14.71328 
1 1 1   17   28   17 o   34.879   7.3577   15.143   5.7929   22.189   8.6235   9.3494   7.8202   41.685   10.373   28.073   10.438 13.61230 14.71534 
1 1 1   17   28   18 o   37.962   7.4989   18.986   5.9724   16.413   8.6882   21.291   8.2234   35.030   11.086   40.894   10.101 -5.863579 14.99774 
1 1 1   17   28   19 o   41.342   7.1105   21.796   5.8440   19.410   8.2249   24.229   8.3050   38.639   10.409   44.046   9.6899 -5.406765 14.22090 
1 1 1   17   28   20 o   33.864   7.6981   15.605   5.9979   17.673   8.2507   13.288   8.7344   36.328   10.665   31.401   11.104 4.927223 15.39613 
1 1 1   17   28   21 o   27.810   7.5898   9.8577   5.9945   9.9125   8.5924   9.8058   8.3672   27.872   10.795   27.748   10.672 0.1233463 15.17968 
1 1 1   17   28   22 o   30.597   7.6857   12.690   6.1061   7.8776   8.2608   18.486   9.0659   25.711   10.383   35.483   11.334 -9.772177 15.37134 
1 1 1   17   28   23 o   19.005   6.2717  -2.4571   5.8463  -2.7093   8.1220  -2.1858   8.4220   18.732   8.7598   19.277   8.9779 -0.5449963 12.54342 
1 1 1   17   28   24 o   20.145   6.5071  -3.0715   6.1823   6.4356   8.9936 -11.5886   8.5124   24.456   10.427   15.835   7.7875 8.620537 13.01428 
1 1 1   17   28   25 o   18.565   6.1814  -3.5916   5.9514  -6.0129   8.4362  -1.1927   8.3972   17.552   8.4129   19.579   9.0589 -2.027113 12.36286 
1 1 1   17   28   26 o   19.806   6.5402  -1.8059   6.4551  -3.1591   9.5535  -0.6690   8.7563   19.588   9.2390   20.024   9.2594 -0.4356728 13.08036 
1 1 1   17   28   27 o   22.466   9.9237   0.0000   0.0000  ?   ?    4.1338   8.7517  ?   ?    22.466   9.9237      ?      ? 
1 1 1   17   28   28 o   23.540   10.220   0.0000   0.0000  ?   ?    7.5361   8.9291  ?   ?    23.540   10.220      ?      ? 
1 1 1   17   29    0 o   42.706   6.4962   21.761   4.5762   23.428   5.7222   18.803   7.6226   47.598   5.9273   37.814   11.561 0.000000 0.000000 
1 1 1   17   29    1 o   34.139   4.7718   12.762   3.1404   12.773   4.5297   12.752   4.3578   34.098   6.8833   34.181   6.6105 -0.8356094E-01 9.543519 
1 1 1   17   29    2 o   70.911   2.9484   49.995   3.9839   56.595   6.9253   46.730   4.8705   74.083   4.6740   67.738   3.5951 6.345772 5.896715 
1 1 1   17   29    3 o   26.470   5.3270   7.8064   3.0458   5.4777   4.3702   10.006   4.2472   22.963   7.8801   29.976   7.1701 -7.013556 10.65394 
1 1 1   17   29    4 o   60.342   2.7289   38.298   3.1801   27.985   4.6059   47.694   4.3961   52.148   4.4161   68.537   3.2071 -16.38932 5.457832 
1 1 1   17   29    5 o   27.476   5.5631   7.8237   2.9492   10.412   5.6573   6.8578   3.4559   30.064   8.8325   24.888   6.7662 5.176407 11.12627 
1 1 1   17   29    6 o   17.489   5.2087   1.1691   2.8051   1.2599   5.4659   1.1367   3.2683   19.274   8.1701   15.705   6.4631 3.569294 10.41737 
1 1 1   17   29    7 o   88.314   2.4537   78.614   4.1610   82.808   7.0087   76.331   5.1710   89.889   3.8985   86.740   2.9807 3.148987 4.907459 
1 1 1   17   29    8 o   47.714   3.5276   22.189   2.9529   26.929   6.0196   20.687   3.3887   50.459   5.9648   44.969   3.7679 5.490585 7.055180 
1 1 1   17   29    9 o   95.998   2.6594   94.501   3.9457   93.730   9.1600   94.676   4.3721   95.084   4.8168   96.912   2.2557 -1.827911 5.318783 
1 1 1   17   29   10 o   78.745   2.9253   58.178   3.7552   73.660   8.6009   54.532   4.1740   84.110   5.1129   73.379   2.8441 10.73082 5.850695 
1 1 1   17   29   11 o   39.584   7.7168   0.0000   0.0000  ?   ?    17.634   5.8913  ?   ?    39.584   7.7168      ?      ? 
1 1 1   17   29   12 o   82.630   3.5844   71.271   5.8305   72.068   9.0916   70.714   7.5989   82.706   5.4964   82.555   4.6024 0.1509094 7.168824 
1 1 1   17   29   13 o   32.440   10.553   13.084   7.8351   13.084   7.8351  ?   ?    32.440   10.553  ?   ?       ?      ? 
1 1 1   17   29   14 o   52.967   6.0735   32.647   6.1955   38.640   8.8580   26.907   8.6687   58.805   7.5317   47.129   9.5301 11.67571 12.14697 
1 1 1   17   29   15 o   44.153   6.8684   25.195   6.0461   31.279   7.9919   17.052   9.2455   52.682   7.5850   35.623   11.453 17.05889 13.73685 
1 1 1   17   29   16 o   53.380   6.4347   35.938   6.3113   47.905   8.6093   22.037   9.2795   66.067   6.5156   40.692   11.098 25.37473 12.86937 
1 1 1   17   29   17 o   58.391   6.2977   40.223   6.7797   25.039   9.1289   58.900   10.124   44.035   10.499   72.748   6.9584 -28.71267 12.59537 
1 1 1   17   29   18 o   51.420   6.2390   31.539   6.2323   36.516   9.0844   27.114   8.5660   56.108   8.0955   46.731   9.4956 9.376808 12.47806 
1 1 1   17   29   19 o   55.560   5.2704   35.029   5.8229   31.873   7.7459   39.130   8.8298   52.829   7.3312   58.291   7.5739 -5.462498 10.54087 
1 1 1   17   29   20 o   21.456   6.6349   1.7423   5.5514   5.4630   7.8494  -1.9811   7.8523   23.812   9.9252   19.100   8.8079 4.711893 13.26985 
1 1 1   17   29   21 o   20.265   6.3430   1.5720   5.0405  -0.1453   8.2556   2.5926   6.3646   20.246   9.2196   20.284   8.7140 -0.3862190E-01 12.68597 
1 1 1   17   29   22 o   37.075   7.7965   20.142   6.2089   18.277   8.5110   22.264   9.0780   35.235   10.940   38.915   11.111 -3.680233 15.59305 
1 1 1   17   29   23 o   26.185   7.3717   7.9639   6.2571   1.2456   8.8614   14.645   8.8365   21.249   9.6430   31.121   11.153 -9.871960 14.74339 
1 1 1   17   29   24 o   47.946   7.0672   31.203   6.5596   27.920   9.0379   34.858   9.5355   44.777   10.300   51.115   9.6792 -6.337833 14.13443 
1 1 1   17   29   25 o   21.457   6.7625   0.6446   6.0604   8.4990   9.1354  -5.5292   8.0993   25.614   10.694   17.300   8.2806 8.313646 13.52506 
1 1 1   17   29   26 o   49.184   7.2897   34.174   6.9489   38.161   9.9766   30.416   9.6845   52.812   9.8125   45.556   10.783 7.256767 14.57947 
1 1 1   17   29   27 o   28.818   11.000   0.0000   0.0000  ?   ?    14.841   8.8354  ?   ?    28.818   11.000      ?      ? 
1 1 1   17   30    0 o  146.614   2.7262  218.007   7.4576  218.061   9.0653  217.892   13.117  147.008   3.0863  146.220   4.4947 0.000000 0.000000 
1 1 1   17   30    1 o   51.806   3.1030   27.670   3.2146   27.452   4.4986   27.898   4.5950   51.608   4.3585   52.004   4.4180 -0.3958588 6.206010 
1 1 1   17   30    2 o   88.651   2.4401   80.996   4.2022   76.009   6.6769   84.267   5.4075   86.147   3.8753   91.154   2.9662 -5.006088 4.880173 
1 1 1   17   30    3 o   52.173   3.1614   28.248   3.2216   36.097   4.6559   21.038   4.4624   59.355   3.9221   44.990   4.9593 14.36444 6.322799 
1 1 1   17   30    4 o   41.900   3.5072   18.121   2.9092   19.070   4.4866   17.432   3.8214   42.747   5.2479   41.054   4.6542 1.693516 7.014394 
1 1 1   17   30    5 o  125.541   2.4279  159.608   5.5420  162.748   10.283  158.322   6.5792  125.934   4.0829  125.149   2.6286 0.7849884 4.855865 
1 1 1   17   30    6 f   74.952   3.0082   53.178   3.6173   65.877   8.4236   50.307   4.0054   79.423   5.3030   70.480   2.8415 8.942726 6.016302 
1 1 1   17   30    7 o   71.994   3.2089   52.540   4.1371   55.873   7.9358   51.296   4.8481   73.031   5.4331   70.957   3.4162 2.074226 6.417867 
1 1 1   17   30    8 o   27.077   5.9497   7.9484   3.1465   8.5492   6.8688   7.7888   3.5397   27.719   9.8428   26.434   6.6870 1.284637 11.89940 
1 1 1   17   30    9 o   47.825   6.0285   28.333   5.2501   17.648   8.2383   35.639   6.8126   37.709   10.527   57.941   5.8790 -20.23198 12.05697 
1 1 1   17   30   10 o   69.861   4.5008   52.850   6.2260   60.413   8.7652   45.148   8.8450   75.347   5.8166   64.374   6.8700 10.97284 9.001645 
1 1 1   17   30   11 o   49.511   8.1700   0.0000   0.0000  ?   ?    27.808   8.0901  ?   ?    49.511   8.1700      ?      ? 
1 1 1   17   30   12 o   97.663   3.7052  101.031   7.2244  102.255   9.9692   99.677   10.484   98.467   5.0622   96.859   5.4120 1.607323 7.410479 
1 1 1   17   30   13 o   33.785   10.553   14.803   7.9029   14.803   7.9029  ?   ?    33.785   10.553  ?   ?       ?      ? 
1 1 1   17   30   14 o   92.931   4.1418   94.241   7.5857  106.429   10.440   80.610   11.041  100.077   5.2160   85.786   6.4352 14.29141 8.283594 
1 1 1   17   30   15 o   34.559   7.2059   15.205   6.0241   24.043   8.4598   6.1138   8.5801   43.703   9.9058   25.415   10.468 18.28771 14.41177 
1 1 1   17   30   16 o   78.421   4.3557   66.890   6.7769   69.284   10.311   65.069   8.9919   79.273   6.5033   77.569   5.7961 1.704208 8.711358 
1 1 1   17   30   17 o   32.478   7.8543   14.477   6.1478   13.294   8.5035   15.773   8.8984   31.297   10.968   33.658   11.246 -2.361574 15.70865 
1 1 1   17   30   18 o   41.007   7.2873   22.679   6.0255   19.433   8.6953   25.678   8.3573   37.302   10.947   44.711   9.6215 -7.408882 14.57458 
1 1 1   17   30   19 o   21.573   9.4281   0.0000   0.0000  ?   ?    2.7203   7.6999  ?   ?    21.573   9.4281      ?      ? 
1 1 1   17   30   20 o   22.168   7.0007   2.5407   6.2910   2.8838   9.6801   2.2899   8.2773   22.800   10.226   21.536   9.5641 1.264511 14.00132 
1 1 1   17   30   21 o   34.792   11.567   18.763   9.4133   18.763   9.4133  ?   ?    34.792   11.567  ?   ?       ?      ? 
1 1 1   17   30   22 o   45.448   7.5380   29.378   6.7584   26.261   9.7794   32.227   9.3507   41.944   11.373   48.953   9.8969 -7.008827 15.07598 
1 1 1   17   30   23 o   31.375   7.9506   15.316   6.3341   15.140   9.4336   15.460   8.5473   30.953   11.473   31.796   11.010 -0.8428593 15.90112 
1 1 1   17   30   24 o   48.973   6.9721   33.888   6.8007   19.365   9.6415   48.269   9.5940   34.634   11.706   63.313   7.5766 -28.67932 13.94415 
1 1 1   17   30   25 o   27.460   7.4984   11.110   6.0933   16.038   8.7253   6.4190   8.5130   31.430   11.100   23.491   10.084 7.939371 14.99686 
1 1 1   17   31    0 o   62.548   4.3009   40.998   5.2572   37.582   6.9980   45.424   7.9650   59.565   5.9838   65.531   6.1794 0.000000 0.000000 
1 1 1   17   31    1 o  107.761   2.2221  118.055   4.7808  127.511   6.8345  108.994   6.6901  112.037   3.0501  103.484   3.2324 8.553062 4.444267 
1 1 1   17   31    2 o   53.615   4.2493   29.573   4.2266   33.180   7.7088   28.023   5.0539   55.341   6.9649   51.889   4.8699 3.451805 8.498547 
1 1 1   17   31    3 o   58.067   3.1898   35.147   3.6672   29.751   5.2053   40.465   5.1673   53.447   4.8696   62.687   4.1214 -9.240540 6.379576 
1 1 1   17   31    4 o   38.025   5.5529   18.691   3.7359   11.041   7.0362   21.694   4.4086   30.418  10.0000   45.632   4.8306 -15.21473 11.10580 
1 1 1   17   31    5 o   51.258   4.4919   28.894   4.2256   26.279   7.4124   30.152   5.1431   48.728   7.6060   53.788   4.7810 -5.060291 8.983776 
1 1 1   17   31    6 o   24.442   5.9847   6.6935   3.6347   3.6790   6.3898   8.1354   4.4193   22.258   9.0777   26.625   7.8014 -4.367374 11.96946 
1 1 1   17   31    7 o   26.523   6.9316   5.8296   5.2458  -0.0129   6.8869   13.905   8.0965   19.871   8.7869   33.175   10.723 -13.30455 13.86318 
1 1 1   17   31    8 o   34.274   6.6718   14.426   5.3038   5.9259   7.6140   22.438   7.3924   25.041   10.028   43.508   8.8030 -18.46743 13.34362 
1 1 1   17   31    9 o   83.543   3.9660   74.083   6.5946   70.306   8.8242   78.860   9.9250   81.315   5.4259   85.771   5.7858 -4.455612 7.931971 
1 1 1   17   31   10 o   21.403   6.6074   1.4938   5.3157   1.1283   7.1934   1.9334   7.8899   20.786   9.0983   22.020   9.5840 -1.233995 13.21481 
1 1 1   17   31   11 o   85.347   3.8374   76.937   6.3653   74.325   8.0531   81.286   10.391   84.031   4.7917   86.663   5.9952 -2.631676 7.674789 
1 1 1   17   31   12 o   44.658   6.6882   25.261   6.0279   35.642   8.4815   14.666   8.5688   56.102   7.5591   33.215   11.036 22.88685 13.37633 
1 1 1   17   31   13 o   32.149   7.2779   13.418   5.5928   8.4397   8.2143   17.721   7.6361   27.114   10.544   37.183   10.035 -10.06882 14.55575 
1 1 1   17   31   14 o   40.770   7.3579   21.709   6.2017   28.675   8.9907   15.386   8.5657   47.828   9.7371   33.713   11.034 14.11497 14.71578 
1 1 1   17   31   15 f   38.526   7.0270   19.905   5.7185   13.351   8.3992   25.568   7.8074   31.364   10.909   45.687   8.8607 -14.32226 14.05404 
1 1 1   17   31   16 o   19.968   6.3730  -0.1701   5.4244  -1.4355   8.2822   0.7805   7.1782   19.890   9.1201   20.047   8.9041 -0.1565914 12.74594 
1 1 1   17   31   17 o   49.433   6.7432   31.466   6.4287   31.448   9.1225   31.483   9.0609   49.368   9.5813   49.498   9.4913 -0.1306267 13.48650 
1 1 1   17   31   18 o   44.812   6.8153   26.461   5.9242   27.536   8.4515   25.422   8.3066   45.868   9.5302   43.757   9.7451 2.111610 13.63051 
1 1 1   17   31   19 o   47.605   9.1713   0.0000   0.0000  ?   ?    29.272   8.4205  ?   ?    47.605   9.1713      ?      ? 
1 1 1   17   31   20 o   87.628   4.1886   85.803   7.3400   87.451   10.450   84.198   10.312   88.488   5.9046   86.768   5.9424 1.720085 8.377148 
1 1 1   17   31   21 o   33.866   10.892   17.168   8.3614   17.168   8.3614  ?   ?    33.866   10.892  ?   ?       ?      ? 
1 1 1   17   31   22 o   32.611   7.8837   16.446   6.2159   18.412   8.8779   14.555   8.7059   34.474   11.233   30.749   11.065 3.725761 15.76735 
1 1 1   17   31   23 o   24.222   7.1886   6.9688   5.8873   7.2842   8.1667   6.6276   8.4947   24.420   10.148   24.025   10.185 0.3954144 14.37716 
1 1 1   17   31   24 o   18.457   6.1098  -1.5195   5.6734  -2.4927   7.9180  -0.4926   8.1331   17.905   8.4350   19.010   8.8413 -1.105051 12.21957 
1 1 1   17   32    0 o   36.301   7.9798   17.555   5.0849   14.564   6.7310   21.531   7.7606   31.695   11.564   40.907   10.999 0.000000 0.000000 
1 1 1   17   32    1 o   24.809   5.6901   6.9790   3.2985   5.1667   4.7335   8.6896   4.5988   22.327   8.1465   27.291   7.9461 -4.963377 11.38010 
1 1 1   17   32    2 o   48.792   4.9427   0.0000   0.0000  ?   ?    25.034   4.8233  ?   ?    48.792   4.9427      ?      ? 
1 1 1   17   32    3 o   56.682   3.9704   33.967   4.1973   35.193   7.4352   33.394   5.0851   56.783   6.5470   56.581   4.4936 0.2021561 7.940780 
1 1 1   17   32    4 o   17.229   5.4074  -0.4605   2.8781   2.6548   6.7791  -1.1455   3.1789   21.535   9.1121   12.922   5.8248 8.612655 10.81475 
1 1 1   17   32    5 o   30.379   6.9818   10.590   5.0462   5.9922   6.6123   17.002   7.8087   24.310   9.4585   36.449   10.272 -12.13938 13.96370 
1 1 1   17   32    6 o   65.513   4.3998   46.968   5.6583   48.683   7.4386   44.615   8.7164   67.508   5.5094   63.518   6.8613 3.989922 8.799546 
1 1 1   17   32    7 o   47.903   5.9008   27.271   5.4015   31.208   7.3517   22.653   7.9627   53.030   6.9315   42.776   9.5515 10.25454 11.80158 
1 1 1   17   32    8 o   87.020   3.8473   80.875   6.6908   85.021   9.5412   76.863   9.3852   89.314   5.3413   84.725   5.5386 4.589493 7.694551 
1 1 1   17   32    9 o   44.381   6.5022   23.912   5.5525   25.591   8.3334   22.572   7.4462   45.576   9.4586   43.187   8.9246 2.389633 13.00436 
1 1 1   17   32   10 o   59.780   4.9766   39.892   5.9249   39.827   8.0344   39.971   8.7722   60.025   6.6926   59.535   7.3672 0.4894867 9.953232 
1 1 1   17   32   11 o   22.494   6.7922   2.6674   5.5190  -0.5769   7.6761   6.1392   7.9406   20.045   9.0425   24.943   10.137 -4.898043 13.58439 
1 1 1   17   32   12 o   62.069   5.2544   43.865   6.5020   43.043   8.8285   44.839   9.6117   61.715   7.1526   62.422   7.6989 -0.7074356 10.50873 
1 1 1   17   32   13 o   54.978   5.4630   35.194   5.9671   33.325   8.7510   36.818   8.1576   53.083   8.2427   56.873   7.1718 -3.789654 10.92592 
1 1 1   17   32   14 o   41.004   7.2186   22.489   5.9143   24.223   8.3094   20.708   8.4200   43.077   9.8540   38.930   10.551 4.147263 14.43717 
1 1 1   17   32   15 o   33.964   7.0283   16.337   5.6958   8.0918   8.6433   22.665   7.5726   25.957   10.567   41.971   9.2692 -16.01402 14.05660 
1 1 1   17   32   16 o   24.399   7.0525   6.7652   5.4233   6.3601   8.4469   7.0492   7.0739   24.367   10.234   24.430   9.7063 -0.6290627E-01 14.10492 
1 1 1   17   32   17 o   69.008   5.1093   55.865   7.0031   49.109   9.8578   62.749   9.9506   64.121   7.6868   73.895   6.7329 -9.773209 10.21861 
1 1 1   17   32   18 o   34.514   7.4789   17.119   5.8502   22.443   8.4975   12.321   8.0663   39.801   10.516   29.227   10.637 10.57467 14.95778 
1 1 1   17   32   19 o   43.941   10.749   0.0000   0.0000  ?   ?    27.596   9.3812  ?   ?    43.941   10.749      ?      ? 
1 1 1   17   32   20 o   28.580   7.5985   12.091   5.9324   10.966   8.9069   12.989   7.9532   27.519   10.905   29.640   10.585 -2.121128 15.19699 
1 1 1   17   32   21 o   78.166   4.7001   70.182   7.3040   75.554   11.072   66.042   9.7189   80.408   6.8847   75.923   6.4005 4.485085 9.400259 
1 1 1   17   32   22 o   32.085   7.4406   15.170   6.0077   23.745   8.8537   7.8529   8.1788   39.611   10.857   24.558   10.177 15.05374 14.88111 
1 1 1   17   32   23 o   75.090   4.8749   69.081   7.3051   65.041   10.361   73.074   10.301   72.367   7.1587   77.813   6.6192 -5.445763 9.749896 
1 1 1   17   33    0 o   75.826   5.1638   60.033   7.7574   60.033   7.7574   60.033   7.7574   75.826   5.1638   75.826   5.1638 0.000000 0.000000 
1 1 1   17   33    1 o   81.716   3.4067   70.244   5.5608   75.244   8.0306   65.637   7.7077   84.565   4.7482   78.867   4.8865 5.698204 6.813451 
1 1 1   17   33    2 o   53.235   7.0833   0.0000   0.0000  ?   ?    31.634   7.5415  ?   ?    53.235   7.0833      ?      ? 
1 1 1   17   33    3 o   44.796   5.9466   23.807   5.1705   26.333   7.1084   20.970   7.5345   48.373   7.3475   41.219   9.3522 7.153709 11.89322 
1 1 1   17   33    4 o   31.195   9.8569   12.326   6.8701   12.326   6.8701  ?   ?    31.195   9.8569  ?   ?       ?      ? 
1 1 1   17   33    5 o   34.205   6.9849   14.746   5.1563   11.045   7.0628   18.969   7.5453   29.632   10.019   38.779   9.7351 -9.146379 13.96979 
1 1 1   17   33    6 o   59.276   4.8599   39.122   5.7513   40.630   8.0300   37.533   8.2413   60.669   6.6179   57.884   7.1189 2.784809 9.719837 
1 1 1   17   33    7 o   37.202   6.9756   17.690   5.3203   15.005   7.4354   20.507   7.6158   33.989   10.161   40.415   9.5598 -6.425987 13.95121 
1 1 1   17   33    8 o   35.126   6.8560   15.815   5.1909   21.093   7.4121   10.735   7.2719   41.213   9.2243   29.040   10.146 12.17267 13.71209 
1 1 1   17   33    9 o   20.088   6.2212   0.2874   4.9281   4.6135   7.0690  -3.8033   6.8739   22.970   9.4866   17.206   8.0509 5.764093 12.44241 
1 1 1   17   33   10 o   76.866   4.2374   64.892   6.4930   66.088   8.9006   63.532   9.4930   77.937   5.7101   75.796   6.2622 2.141541 8.474715 
1 1 1   17   33   11 o   20.842   6.4916   0.3007   5.5556  -5.6002   8.0084   5.7752   7.7136   17.636   8.3780   24.048   9.9183 -6.411514 12.98321 
1 1 1   17   33   12 o   43.898   10.017   25.539   8.6035   25.539   8.6035  ?   ?    43.898   10.017  ?   ?       ?      ? 
1 1 1   17   33   13 o   22.138   6.6803   3.6970   5.2090   6.1080   7.8135   1.7682   6.9885   24.012   9.9487   20.263   8.9178 3.748550 13.36055 
1 1 1   17   33   14 o   20.298   6.5146   0.3945   5.7307   0.2746   8.0920   0.5152   8.1169   20.223   9.1873   20.373   9.2386 -0.1506271 13.02912 
1 1 1   17   33   15 o   38.162   7.6201   21.021   6.0720   21.807   8.6319   20.251   8.5430   38.974   10.737   37.350   10.816 1.623173 15.24025 
1 1 1   17   33   16 o   27.559   7.5982   10.634   6.0354   10.468   8.9581   10.772   8.1673   27.405   10.912   27.712   10.576 -0.3070126 15.19632 
1 1 1   17   33   17 o   45.695   7.2225   28.805   6.4598   33.055   9.2684   24.790   9.0081   49.888   9.6331   41.502   10.764 8.385834 14.44501 
1 1 1   17   33   18 o   37.839   7.6624   21.706   6.2814   17.608   9.4123   24.998   8.4343   33.231   11.549   42.446   10.073 -9.215359 15.32486 
1 1 1   17   33   19 o   34.393   7.8228   17.928   6.0953   20.515   9.1125   15.834   8.1997   36.396   11.324   32.389   10.795 4.007008 15.64563 
1 1 1   17   33   20 o   21.801   6.7046   3.9995   5.4492   4.9980   7.9027   3.0945   7.5240   22.547   9.6989   21.054   9.2595 1.493118 13.40918 
1 1 1   17   33   21 o   44.830   7.0862   29.162   6.2272   35.085   9.1146   23.976   8.5279   50.232   9.4202   39.429   10.588 10.80352 14.17232 
1 1 1   17   34    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   34    1 o   33.860   9.7362   14.791   6.9467   14.791   6.9467  ?   ?    33.860   9.7362  ?   ?       ?      ? 
1 1 1   17   34    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   34    3 o   27.735   9.8779   9.6396   6.9225   9.6396   6.9225  ?   ?    27.735   9.8779  ?   ?       ?      ? 
1 1 1   17   34    4 o   75.204   5.5105   61.083   8.2883   61.083   8.2883  ?   ?    75.204   5.5105  ?   ?       ?      ? 
1 1 1   17   34    5 o   47.800   5.8753   27.232   5.4844   29.873   7.9060   24.783   7.6145   50.667   7.8019   44.932   8.7866 5.734722 11.75053 
1 1 1   17   34    6 o   55.127   5.6407   36.330   5.9132   41.724   8.1075   30.198   8.6434   60.991   6.6464   49.263   9.1157 11.72810 11.28145 
1 1 1   17   34    7 o   74.839   4.1007   61.568   6.0959   58.722   9.0032   63.977   8.2835   72.789   6.1844   76.889   5.3867 -4.099426 8.201420 
1 1 1   17   34    8 o   17.650   5.7757  -2.6925   4.8508  -1.1267   7.1122  -4.0544   6.6329   18.728   8.5360   16.573   7.7826 2.154997 11.55134 
1 1 1   17   34    9 o   46.850   6.1358   26.867   5.5713   34.414   8.2906   20.653   7.5231   54.043   7.6703   39.657   9.5790 14.38647 12.27153 
1 1 1   17   34   10 o   50.005   8.0004   0.0000   0.0000  ?   ?    30.029   8.0012  ?   ?    50.005   8.0004      ?      ? 
1 1 1   17   34   11 o   21.963   6.8336   2.4973   5.8740   6.0969   8.6989  -0.5195   7.9638   24.235   10.292   19.691   8.9929 4.544260 13.66715 
1 1 1   17   34   12 o   42.087   10.288   24.507   8.5984   24.507   8.5984  ?   ?    42.087   10.288  ?   ?       ?      ? 
1 1 1   17   34   13 o   64.977   4.8423   47.097   6.1324   64.337   9.5895   35.169   7.9767   75.293   6.3682   54.661   7.2965 20.63196 9.684685 
1 1 1   17   34   14 o   28.045   7.5065   11.132   5.8391   9.2508   8.4045   12.888   8.1184   26.365   10.545   29.724   10.686 -3.358887 15.01294 
1 1 1   17   34   15 o   25.002   7.1564   7.0926   5.8914   1.6255   8.4693   12.218   8.2006   21.079   9.5040   28.925   10.702 -7.846436 14.31278 
1 1 1   17   34   16 o   32.215   7.4430   15.326   5.8196   20.424   8.1937   10.136   8.2672   37.563   10.502   26.866   10.550 10.69746 14.88604 
1 1 1   17   34   17 f   28.350   7.0234   8.9738   5.8055   21.063   8.7096  -0.6922   7.7879   37.527   10.938   19.172   8.8130 18.35474 14.04678 
1 1 1   17   34   18 o   18.180   8.4927   0.0000   0.0000  ?   ?   -2.1159   7.6091  ?   ?    18.180   8.4927      ?      ? 
1 1 1   17   34   19 o   28.790   7.0835   9.8801   5.9537   24.226   9.1552  -0.6324   7.8372   38.842   11.180   18.738   8.7011 20.10417 14.16693 
1 1 1   17   35    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   35    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   35    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   35    3 o   13.294   6.2335  -3.0846   4.1975  -3.0846   4.1975  ?   ?    13.294   6.2335  ?   ?       ?      ? 
1 1 1   17   35    4 o   37.891   9.9064   19.343   7.5914   19.343   7.5914  ?   ?    37.891   9.9064  ?   ?       ?      ? 
1 1 1   17   35    5 o   72.611   6.0278   58.740   8.7537   58.740   8.7537  ?   ?    72.611   6.0278  ?   ?       ?      ? 
1 1 1   17   35    6 o   19.006   5.6196   2.7963   3.3615  -1.6988   7.5135   3.9212   3.7587   18.650   8.6061   19.362   7.2289 -0.7116013 11.23928 
1 1 1   17   35    7 o   59.314   4.7514   39.587   5.5752   48.466   8.4991   32.880   7.3865   65.280   6.5097   53.348   6.9229 11.93161 9.502792 
1 1 1   17   35    8 o   30.971   6.8275   11.698   5.1543   21.799   8.0554   4.6960   6.7071   39.823   10.096   22.119   9.1942 17.70444 13.65494 
1 1 1   17   35    9 o   41.584   6.6593   23.960   5.6509   16.061   8.5566   30.070   7.5254   32.785   11.028   50.384   7.4681 -17.59889 13.31864 
1 1 1   17   35   10 o   36.982   9.9887   0.0000   0.0000  ?   ?    18.903   7.5622  ?   ?    36.982   9.9887      ?      ? 
1 1 1   17   35   11 o   55.993   5.4277   37.500   6.0511   41.869   8.7141   33.431   8.4091   59.564   7.3149   52.421   8.0207 7.142414 10.85536 
1 1 1   17   35   12 o   45.217   10.143   28.110   8.9460   28.110   8.9460  ?   ?    45.217   10.143  ?   ?       ?      ? 
1 1 1   17   35   13 o   20.834   6.5288   2.1691   5.2219   4.2008   8.5935   0.9797   6.5750   22.625   9.9234   19.043   8.4867 3.582449 13.05751 
1 1 1   17   35   14 o   17.513   5.8926  -4.7344   5.6521  -5.5357   8.4774  -4.0932   7.5837   17.689   8.4678   17.338   8.1967 0.3511372 11.78518 
1 1 1   17   35   15 o   17.290   5.8169  -5.3187   5.5619  -1.5126   7.9262  -9.0108   7.8067   18.876   8.7594   15.704   7.6563 3.171859 11.63384 
1 1 1   17   35   16 o   37.249   7.0931   20.616   5.7520   13.804   8.4576   26.479   7.8460   29.806   10.888   44.691   9.0940 -14.88422 14.18620 
1 1 1   17   35   17 o   45.569   6.9740   29.907   6.1556   28.041   9.1468   31.452   8.3222   42.868   10.693   48.270   8.9563 -5.402054 13.94795 
1 1 1   17   36    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   36    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   36    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   36    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   36    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   36    6 o   28.472   10.439   11.487   7.7800   11.487   7.7800  ?   ?    28.472   10.439  ?   ?       ?      ? 
1 1 1   17   36    7 o   21.873   9.4644   3.7628   7.6101   3.7628   7.6101  ?   ?    21.873   9.4644  ?   ?       ?      ? 
1 1 1   17   36    8 o   39.677   10.394   22.266   8.3467   22.266   8.3467  ?   ?    39.677   10.394  ?   ?       ?      ? 
1 1 1   17   36    9 o   28.762   6.7844   10.752   5.0041   17.524   7.3119   4.7861   6.8631   35.422   9.9264   22.102   9.2509 13.31961 13.56884 
1 1 1   17   36   10 o   35.132   10.660   0.0000   0.0000  ?   ?    18.223   8.1430  ?   ?    35.132   10.660      ?      ? 
1 1 1   17   36   11 o   37.925   7.2078   20.334   5.6338   17.115   7.7396   23.962   8.2165   34.284   10.391   41.565   9.9923 -7.280895 14.41569 
1 1 1   17   36   12 o   19.017   8.8768  -1.9178   8.2925  -1.9178   8.2925  ?   ?    19.017   8.8768  ?   ?       ?      ? 
1 1 1   17   36   13 o   34.517   7.3170   17.453   5.7161   23.340   8.2407   11.994   7.9356   40.584   10.165   28.451   10.527 12.13288 14.63391 
1 1 1   17   36   14 o   23.762   6.7525   5.0214   5.3692   14.183   8.1650  -1.9590   7.1270   29.957   10.722   17.567   8.2112 12.39064 13.50493 
1 1 1   17   36   15 o   22.489   6.6093   4.5621   5.1496   12.746   8.0096  -1.2043   6.7233   27.770   10.510   17.208   8.0171 10.56196 13.21864 
1 1 1   17   37    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37    9 o   15.211   7.4802 -10.6798   7.8514 -10.6798   7.8514  ?   ?    15.211   7.4802  ?   ?       ?      ? 
1 1 1   17   37   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   37   11 o   15.434   7.4823  -7.0958   7.2184  -7.0958   7.2184  ?   ?    15.434   7.4823  ?   ?       ?      ? 
1 1 1   17   37   12 o   23.491   6.7991   7.3712   5.3495   2.9794   8.0249   10.884   7.1766   20.511   9.2496   26.471   9.9678 -5.959581 13.59822 
1 1 1   17   38    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   38    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0    0 o  100.864   4.2109  102.422   8.4625  102.422   8.4625  102.422   8.4625  100.864   4.2109  100.864   4.2109 0.000000 0.000000 
1 1 1   18    0    1 o   32.452   7.7439   11.162   5.2136   25.699   9.1334   4.1348   6.3498   46.778   11.269   18.126   10.625 0.000000 0.000000 
1 1 1   18    0    2 o  124.217   3.8601  156.555   9.5059  163.599   13.036  148.556   13.892  127.306   5.1380  121.128   5.7622 0.000000 0.000000 
1 1 1   18    0    3 o   95.045   3.9736   92.452   6.8786   90.022   12.398   93.532   8.2678   93.821   6.6752   96.270   4.3127 0.000000 0.000000 
1 1 1   18    0    4 o  101.224   2.9326  103.276   5.9153  102.953   8.3322  103.605   8.3992  101.065   4.1372  101.382   4.1575 0.000000 0.000000 
1 1 1   18    0    5 o   32.209   7.0557   15.242   4.9751   21.500   6.2675   4.5830   8.1801   44.578   7.6408   19.841   11.864 0.000000 0.000000 
1 1 1   18    0    6 o   41.423   7.3970   23.487   5.2531   30.412   6.7139   12.557   8.4352   53.871   6.3820   28.976   13.347 0.000000 0.000000 
1 1 1   18    0    7 o   27.003   8.7434   10.588   4.9936   9.7752   6.3124   11.947   8.1632   25.767   11.557   28.239   13.123 0.000000 0.000000 
1 1 1   18    0    8 o   48.291   6.8952   24.563   5.6088   21.432   6.7683   31.424   10.021   43.799   8.6815   52.783   10.715 0.000000 0.000000 
1 1 1   18    0    9 o   58.129   6.0796   34.312   6.4756   39.542   11.155   31.653   7.9527   60.602   9.8676   55.655   7.1045 0.000000 0.000000 
1 1 1   18    0   10 o   18.394   8.0509   3.0304   5.6678  -0.9457   10.224   4.7945   6.8101   17.679   11.673   19.109   11.091 0.000000 0.000000 
1 1 1   18    0   11 o  119.041   3.5752  143.888   8.0871  141.064   13.577  145.441   10.068  117.929   5.7862  120.153   4.2009 0.000000 0.000000 
1 1 1   18    0   12 o  156.826   3.1378  250.537   9.3011  238.200   15.742  257.154   11.529  153.640   5.1357  160.011   3.6065 0.000000 0.000000 
1 1 1   18    0   13 o  158.042   3.1482  245.817   9.3163  267.497   16.614  235.872   11.252  162.857   5.1118  153.226   3.6764 0.000000 0.000000 
1 1 1   18    0   14 o  108.594   3.6934  119.971   7.5371  117.870   12.921  121.055   9.2793  107.629   6.0425  109.558   4.2488 0.000000 0.000000 
1 1 1   18    0   15 o   15.982   7.2724  -0.8605   5.7664 -13.0965   10.483   4.4481   6.9049   13.208   9.4673   18.757   11.042 0.000000 0.000000 
1 1 1   18    0   16 o   29.050   8.4248   12.908   5.4387   6.7801   9.2785   16.116   6.7128   22.322   12.950   35.778   10.780 0.000000 0.000000 
1 1 1   18    0   17 o   14.180   6.5889  -2.4676   4.8764   3.1960   6.7940  -8.4855   7.0032   17.432   10.613   10.928   7.8117 0.000000 0.000000 
1 1 1   18    0   18 o  107.528   2.9920  116.513   6.4073  111.218   8.8536  122.336   9.2844  104.955   4.2328  110.101   4.2299 0.000000 0.000000 
1 1 1   18    0   19 o   17.109   7.6982   1.6225   5.4605   1.1001   6.9663   2.4550   8.7937   15.797   10.122   18.421   11.601 0.000000 0.000000 
1 1 1   18    0   20 o   64.332   4.1335   42.523   5.2077   37.346   7.0468   48.752   7.7300   59.893   5.9918   68.771   5.6957 0.000000 0.000000 
1 1 1   18    0   21 o   74.628   4.8717   53.538   6.2558   49.201   7.1504   67.690   12.917   69.207   5.2251   80.050   8.2238 0.000000 0.000000 
1 1 1   18    0   22 o   47.461   7.4578   21.855   5.5479   17.006   6.3277   37.973   11.536   37.411   9.8096   57.511   11.236 0.000000 0.000000 
1 1 1   18    0   23 o   34.426   9.2346   15.671   5.3977   14.492   6.2258   19.240   10.831   33.364   10.628   35.488   15.105 0.000000 0.000000 
1 1 1   18    0   24 o   21.586   7.9179   6.5534   4.7150   2.8081   6.4059   10.981   6.9652   16.498   10.172   26.674   12.137 0.000000 0.000000 
1 1 1   18    0   25 o   91.922   3.1680   86.440   5.7633   94.314   8.0413   78.122   8.2645   96.381   4.1887   87.464   4.7541 0.000000 0.000000 
1 1 1   18    0   26 o   29.080   7.8628   12.152   4.3629   13.917   6.1934   10.415   6.1469   32.055   10.827   26.105   11.405 0.000000 0.000000 
1 1 1   18    0   27 o   82.473   3.9593   69.997   6.3328   72.327   10.096   68.486   8.1313   83.340   6.1230   81.606   5.0213 0.000000 0.000000 
1 1 1   18    0   28 o   48.093   6.6921   26.620   5.5759   27.465   8.9952   26.093   7.1057   47.517   10.884   48.668   7.7901 0.000000 0.000000 
1 1 1   18    0   29 o   12.913   6.2572  -2.6927   4.8021  -3.3395   7.5976  -2.2624   6.1968   13.384   9.2001   12.443   8.4834 0.000000 0.000000 
1 1 1   18    0   30 o   12.329   6.1051  -6.9591   5.4928 -15.1392   8.3444  -0.7040   7.2967   10.271   7.5312   14.386   9.6108 0.000000 0.000000 
1 1 1   18    0   31 o   14.953   7.0878  -0.8797   5.6864   1.3391   8.2299  -2.9067   7.8661   16.266   10.635   13.640   9.3722 0.000000 0.000000 
1 1 1   18    0   32 o   21.399   8.6504   7.5974   6.0697   3.5494   9.1528   10.775   8.1094   18.202   11.634   24.596   12.805 0.000000 0.000000 
1 1 1   18    0   33 o   16.876   7.7144   2.4138   5.8574   1.4632   7.8713   3.5933   8.7683   15.887   10.393   17.865   11.403 0.000000 0.000000 
1 1 1   18    0   34 o   30.032   9.6303   16.125   6.4524   12.780   9.2454   19.300   9.0093   25.722   13.593   34.342   13.645 0.000000 0.000000 
1 1 1   18    0   35 o   18.917   8.2468   5.8970   5.9221   5.9042   8.9284   5.8914   7.9135   19.067   11.882   18.767   11.439 0.000000 0.000000 
1 1 1   18    0   36 o   32.567   13.594   18.248   8.8080   18.248   8.8080   18.248   8.8080   32.567   13.594   32.567   13.594 0.000000 0.000000 
1 1 1   18    0   37 o   10.410   5.3765 -12.7207   5.8145 -11.9724   8.5337 -13.3691   7.9437   10.847   7.8800   9.9742   7.3165 0.000000 0.000000 
1 1 1   18    0   38 o   68.750   5.4112   53.447   7.1791   67.523   10.657   41.753   9.7139   77.603   6.9728   59.897   8.2768 0.000000 0.000000 
1 1 1   18    1    0 o   70.618   4.4567   50.632   6.2428   50.632   6.2428   50.632   6.2428   70.618   4.4567   70.618   4.4567 0.000000 0.000000 
1 1 1   18    1    1 o  183.016   2.0086  335.734   7.3500  347.450   10.513  324.532   10.280  186.141   2.8239  179.892   2.8573 6.249649 4.017269 
1 1 1   18    1    2 o  124.187   2.0292  155.340   4.9947  160.211   6.6929  149.218   7.5034  126.420   2.6471  121.954   3.0763 4.466286 4.058438 
1 1 1   18    1    3 o  101.210   2.4210  102.900   4.8958   97.394   6.9086  108.455   6.9388   98.478   3.5077  103.941   3.3378 -5.462524 4.842016 
1 1 1   18    1    4 o  142.494   2.0731  203.943   5.8993  194.774   8.4375  212.711   8.2513  139.342   3.0276  145.646   2.8327 -6.303299 4.146141 
1 1 1   18    1    5 o  105.225   2.1505  110.453   4.4963  106.017   5.9765  116.237   6.8250  102.819   2.9063  107.632   3.1705 -4.813148 4.301036 
1 1 1   18    1    6 o  178.733   1.7333  319.980   6.1947  324.776   8.8736  315.421   8.6518  180.037   2.4644  177.429   2.4381 2.608383 3.466641 
1 1 1   18    1    7 o   45.613   3.8622   21.208   3.4467   15.991   4.8162   26.686   4.9346   39.756   6.0571   51.470   4.7937 -11.71396 7.724482 
1 1 1   18    1    8 o  200.259   1.8063  400.592   7.0343  407.338   11.409  396.453   8.9348  201.567   2.8300  198.950   2.2455 2.616776 3.612607 
1 1 1   18    1    9 o   26.996   5.6780   7.6420   3.3114   6.1831   5.1405   8.6767   4.3292   25.339   8.5476   28.653   7.4764 -3.314426 11.35597 
1 1 1   18    1   10 o   73.049   2.7320   53.596   3.9853   57.945   5.7435   49.558   5.5344   75.911   3.7830   70.186   3.9427 5.725372 5.464061 
1 1 1   18    1   11 o   83.765   2.5019   70.941   4.1644   62.579   5.9479   78.980   5.8324   78.866   3.7709   88.665   3.2890 -9.798424 5.003729 
1 1 1   18    1   12 o   25.278   5.8852   6.1699   3.5605   3.7318   5.0954   8.4965   4.9773   22.137   8.3813   28.419   8.2641 -6.281847 11.77041 
1 1 1   18    1   13 o   97.123   2.2412   94.737   4.3533   94.606   6.1263   94.871   6.1872   97.057   3.1560   97.189   3.1831 -0.1322556 4.482450 
1 1 1   18    1   14 o   26.948   5.8273   7.7003   3.4420   5.4750   5.8119   8.9025   4.2718   24.962   9.0348   28.933   7.3622 -3.970295 11.65456 
1 1 1   18    1   15 o   72.732   2.7455   53.280   3.7572   53.286   6.5307   53.277   4.5936   72.647   4.4948   72.818   3.1542 -0.1705704 5.491091 
1 1 1   18    1   16 o   74.366   3.3367   54.045   4.8204   63.708   8.0468   48.637   6.0200   79.314   5.0728   69.418   4.3361 9.895569 6.673419 
1 1 1   18    1   17 o   85.579   2.9412   73.593   4.6679   74.668   8.3671   73.108   5.6245   85.892   4.8707   85.267   3.2982 0.6253128 5.882329 
1 1 1   18    1   18 o   65.701   3.0885   42.637   4.0098   50.383   6.2875   37.328   5.2058   70.605   4.4525   60.797   4.2812 9.807827 6.176907 
1 1 1   18    1   19 o   66.345   4.6643   43.825   5.2022   47.609   11.035   42.744   5.8988   67.700   8.1502   64.990   4.5383 2.710152 9.328558 
1 1 1   18    1   20 o   78.403   2.8177   62.627   4.3800   56.431   6.4089   68.057   5.9998   74.669   4.2916   82.136   3.6523 -7.467300 5.635323 
1 1 1   18    1   21 o  108.216   2.2123  118.108   4.7489  117.050   7.1725  118.935   6.3368  107.730   3.3289  108.702   2.9148 -0.9712982 4.424643 
1 1 1   18    1   22 o   94.931   2.1458   91.095   4.0622   97.471   5.6859   84.448   5.8055   98.369   2.8901   91.494   3.1726 6.875320 4.291649 
1 1 1   18    1   23 o   56.153   3.1056   32.090   3.4875   32.181   4.9652   32.002   4.8996   56.226   4.4154   56.080   4.3684 0.1460419 6.211145 
1 1 1   18    1   24 o   92.030   2.5780   85.822   4.7420   86.839   6.8463   84.885   6.5742   92.535   3.6993   91.525   3.5915 1.010391 5.155953 
1 1 1   18    1   25 o   25.517   5.8778   6.9039   3.4243   6.8146   4.5758   7.0175   5.1624   25.247   8.0512   25.786   8.5658 -0.5395718 11.75561 
1 1 1   18    1   26 o   33.739   4.9709   12.665   3.3163   8.1815   4.7208   17.033   4.6597   27.113   8.0946   40.365   5.7719 -13.25189 9.941725 
1 1 1   18    1   27 o   43.801   4.2207   20.255   3.6548   21.173   4.8922   19.095   5.4979   45.110   5.4225   42.491   6.4695 2.619484 8.441445 
1 1 1   18    1   28 o   21.960   5.8060   3.3040   3.9188   8.2352   5.3149  -2.5707   5.8011   27.007   8.6836   16.913   7.7092 10.09402 11.61193 
1 1 1   18    1   29 o   22.183   5.3095   2.8829   3.5735  -4.6899   5.0932   10.225   5.0150   14.454   6.7964   29.912   8.1591 -15.45814 10.61892 
1 1 1   18    1   30 o   23.646   6.3110   5.3840   4.1026   3.9599   5.6303   6.9962   5.9903   21.857   8.6672   25.435   9.1758 -3.578487 12.62201 
1 1 1   18    1   31 o   30.608   6.3330   11.374   4.1231   11.752   5.8549   11.002   5.8072   31.099   8.9372   30.117   8.9750 0.9813309 12.66591 
1 1 1   18    1   32 o   20.928   6.1784   2.8911   4.3104   2.7134   6.0042   3.0802   6.1919   20.673   8.6527   21.183   8.8215 -0.5103092 12.35673 
1 1 1   18    1   33 o   26.054   9.0319   0.0000   0.0000  ?   ?    8.1820   5.7535  ?   ?    26.054   9.0319      ?      ? 
1 1 1   18    1   34 o   19.697   5.8307   2.4767   3.8211   4.4814   5.9622   1.0795   4.9776   21.719   8.8005   17.675   7.6512 4.044455 11.66140 
1 1 1   18    1   35 o   24.295   6.8005   6.0983   4.8247   3.1557   6.0678   11.157   7.9558   20.366   8.6194   28.224   10.521 -7.857252 13.60103 
1 1 1   18    1   36 o   25.515   6.3281   8.3846   4.0065   7.5532   5.5871   9.2647   5.7485   24.483   8.8586   26.546   9.0390 -2.062546 12.65617 
1 1 1   18    1   37 o   26.325   7.0946   8.7770   4.8082   12.212   8.9754   7.3945   5.6942   28.496   11.034   24.155   8.9215 4.340046 14.18924 
1 1 1   18    1   38 o   25.912   6.9986   9.4798   4.8013   10.874   8.9170   8.9107   5.6977   26.459   10.746   25.365   8.9688 1.094093 13.99717 
1 1 1   18    2    0 o  116.725   3.1043  136.764   7.2355  136.764   7.2355  136.764   7.2355  116.725   3.1043  116.725   3.1043 0.000000 0.000000 
1 1 1   18    2    1 o   62.788   3.2216   39.741   4.0337   43.682   5.7506   35.924   5.6593   65.874   4.3649   59.703   4.7396 6.170998 6.443287 
1 1 1   18    2    2 o   47.201   4.1049   22.427   3.8499   19.086   5.2612   26.278   5.6487   43.411   6.0597   50.990   5.5389 -7.579342 8.209733 
1 1 1   18    2    3 o  192.449   1.8787  367.380   7.0989  391.115   11.310  351.949   9.1191  197.487   2.8634  187.411   2.4329 10.07524 3.757386 
1 1 1   18    2    4 o   21.295   5.6732   2.4313   3.4362   6.3211   5.3000  -0.3893   4.5133   25.652   8.6792   16.938   7.3083 8.713764 11.34639 
1 1 1   18    2    5 o   59.030   3.1953   34.802   3.7391   37.112   5.7496   33.109   4.9221   60.694   4.7366   57.365   4.2902 3.328434 6.390680 
1 1 1   18    2    6 o   21.440   5.5096   3.6854   3.1480   1.7019   4.5539   5.5006   4.3565   19.117   7.7138   23.763   7.8689 -4.645351 11.01916 
1 1 1   18    2    7 o  123.009   1.8101  151.154   4.4355  156.740   6.6196  146.603   5.9754  125.056   2.6466  120.963   2.4699 4.093849 3.620113 
1 1 1   18    2    8 o  147.999   1.8772  218.416   5.3773  223.953   8.8436  215.168   6.7733  149.439   2.9589  146.559   2.3108 2.879547 3.754305 
1 1 1   18    2    9 o  101.661   2.1780  102.700   4.2911  107.650   7.0693   99.812   5.3997  103.543   3.4137   99.778   2.7059 3.765205 4.356046 
1 1 1   18    2   10 o  113.141   2.1143  128.415   4.7833  131.686   6.8378  125.280   6.6936  114.552   2.9846  111.730   2.9955 2.822403 4.228524 
1 1 1   18    2   11 o   96.950   2.2381   94.344   4.3326  101.931   6.2120   87.158   6.0459  100.754   3.0828   93.146   3.2454 7.607643 4.476185 
1 1 1   18    2   12 o   70.948   2.7596   50.591   3.9102   52.115   5.7138   49.248   5.3626   71.944   3.9710   69.953   3.8330 1.990662 5.519154 
1 1 1   18    2   13 o   41.953   4.1003   17.415   3.3956   20.863   5.3475   15.085   4.3954   45.336   5.8976   38.570   5.6980 6.766090 8.200603 
1 1 1   18    2   14 o   91.815   2.4149   84.111   4.2099   86.764   7.2399   82.755   5.1747   92.828   3.8996   90.803   2.8494 2.024948 4.829718 
1 1 1   18    2   15 f   70.473   2.8998   50.246   4.0118   49.092   6.2665   51.048   5.2222   69.728   4.4936   71.218   3.6663 -1.490181 5.799507 
1 1 1   18    2   16 o   76.641   2.8744   60.123   4.2739   55.189   6.7753   63.384   5.5080   73.905   4.5838   79.377   3.4695 -5.472038 5.748784 
1 1 1   18    2   17 o   94.632   3.1055   0.0000   0.0000  ?   ?    89.995   5.8775  ?   ?    94.632   3.1055      ?      ? 
1 1 1   18    2   18 o   66.623   3.3117   44.856   4.4096   42.719   6.1204   47.163   6.3587   64.971   4.7101   68.276   4.6566 -3.305069 6.623415 
1 1 1   18    2   19 o  185.427   1.8627  346.036   6.8655  337.535   10.225  353.016   9.2647  183.302   2.7890  187.551   2.4699 -4.248566 3.725443 
1 1 1   18    2   20 o   69.926   3.0779   49.686   4.2802   47.649   6.3203   51.411   5.8172   68.545   4.6104   71.307   4.0789 -2.762550 6.155745 
1 1 1   18    2   21 o  155.348   1.9547  242.660   6.0064  243.500   9.2078  242.038   7.9244  155.514   2.9604  155.182   2.5533 0.3323669 3.909413 
1 1 1   18    2   22 o  122.340   1.8890  150.618   4.6218  148.961   6.5478  152.263   6.5246  121.663   2.6909  123.016   2.6519 -1.352165 3.778086 
1 1 1   18    2   23 o   52.329   3.1831   27.881   3.3301   26.846   4.6517   28.968   4.7693   51.327   4.5314   53.331   4.4715 -2.003059 6.366140 
1 1 1   18    2   24 o   22.670   5.5279   5.0631   3.0884   6.3637   4.2571   3.6180   4.4873   24.493   7.7612   20.848   7.8735 3.644518 11.05571 
1 1 1   18    2   25 o   44.903   3.6275   20.784   3.2510   21.258   4.4901   20.261   4.7132   45.490   4.9353   44.316   5.3178 1.174057 7.255044 
1 1 1   18    2   26 o   28.377   5.6117   9.3604   3.4042   6.2404   5.4897   11.310   4.3392   24.730   8.7975   32.024   6.9691 -7.293816 11.22339 
1 1 1   18    2   27 o   44.451   5.2265   22.966   3.9499   24.959   4.7083   18.229   7.2579   49.188   4.7860   39.715   9.2930 9.473209 10.45300 
1 1 1   18    2   28 o   69.586   3.0057   49.859   4.1777   53.091   5.9446   46.705   5.8724   71.868   4.1358   67.305   4.3625 4.563828 6.011339 
1 1 1   18    2   29 o   23.641   5.9036   5.5663   3.5553   7.8092   5.1367   3.5038   4.9259   26.436   8.5405   20.845   8.1528 5.591137 11.80711 
1 1 1   18    2   30 o   47.409   4.6445   24.453   4.3659   26.302   5.9769   22.338   6.3926   49.626   6.0219   45.192   7.0727 4.434452 9.289022 
1 1 1   18    2   31 f   27.505   6.4296   8.8820   4.2063   11.477   6.0064   6.3847   5.8925   30.655   9.1261   24.354   9.0594 6.301210 12.85920 
1 1 1   18    2   32 o   53.874   4.2670   31.370   4.5719   27.196   6.2882   36.049   6.6589   49.896   6.3014   57.853   5.7550 -7.956928 8.533914 
1 1 1   18    2   33 o   40.457   6.3637   21.079   4.9081   23.181   6.0374   16.983   8.4281   45.642   6.6138   35.273   10.874 10.36928 12.72742 
1 1 1   18    2   34 o   50.375   4.7087   29.041   4.6615   24.449   6.7608   33.202   6.4358   45.873   7.3691   54.877   5.8639 -9.004532 9.417470 
1 1 1   18    2   35 o   20.378   6.0287   3.3096   4.1580   1.8858   5.9722   4.6489   5.7925   19.253   8.3582   21.504   8.6903 -2.250765 12.05734 
1 1 1   18    2   36 o   39.540   5.1464   18.311   3.8799   17.246   4.9316   20.042   6.2854   38.958   6.3293   40.121   8.1167 -1.163277 10.29274 
1 1 1   18    2   37 o   25.543   6.2753   7.9751   4.8161  -1.7313   7.6754   14.279   6.1854   18.537   8.6090   32.549   9.1326 -14.01146 12.55067 
1 1 1   18    2   38 f   19.117   5.6832   2.8492   3.5576   1.4791   4.4340   5.3251   5.9604   16.757   7.2372   21.476   8.7647 -4.719227 11.36646 
1 1 1   18    3    0 o   22.230   10.443   7.3768   5.1755   7.3768   5.1755   7.3768   5.1755   22.230   10.443   22.230   10.443 0.000000 0.000000 
1 1 1   18    3    1 o  171.693   1.8715  295.437   6.3686  295.982   9.6818  295.022   8.4554  171.805   2.8177  171.581   2.4640 0.2233124 3.743052 
1 1 1   18    3    2 o   24.625   5.7878   5.8907   3.3738   4.5042   4.9528   7.0910   4.6084   22.982   8.3382   26.269   8.0292 -3.286623 11.57554 
1 1 1   18    3    3 o  123.173   2.0531  150.757   4.9705  159.488   7.8829  144.995   6.4041  126.078   3.1262  120.268   2.6624 5.810150 4.106286 
1 1 1   18    3    4 o  139.733   1.9727  194.073   5.4089  204.285   8.6145  187.427   6.9496  142.710   3.0182  136.756   2.5409 5.954468 3.945320 
1 1 1   18    3    5 o  194.419   2.1636  372.298   7.7399  396.579   14.245  362.127   9.2196  198.725   3.5840  190.113   2.4248 8.611465 4.327219 
1 1 1   18    3    6 o   90.137   2.8176   78.445   4.6384   89.559   8.7781   74.139   5.4633   94.309   4.6539   85.965   3.1776 8.343544 5.635293 
1 1 1   18    3    7 f   97.739   2.6152   93.566   4.4987  100.979   8.9363   91.049   5.2065  100.172   4.4605   95.307   2.7315 4.864777 5.230376 
1 1 1   18    3    8 o  123.310   2.3929  155.559   5.2205  146.285   9.9391  159.093   6.1349  120.611   4.1203  126.009   2.4343 -5.397865 4.785715 
1 1 1   18    3    9 o  141.799   2.2320  198.938   5.5789  207.870   10.973  195.824   6.4787  143.798   3.8155  139.801   2.3171 3.997192 4.463956 
1 1 1   18    3   10 o   90.918   2.7934   83.755   4.4785   81.974   8.6577   84.406   5.2330   90.115   4.8037   91.720   2.8527 -1.605171 5.586894 
1 1 1   18    3   11 o  180.374   1.9346  327.049   6.9007  322.055   10.538  330.799   9.1305  179.120   2.9417  181.628   2.5135 -2.507629 3.869300 
1 1 1   18    3   12 o   57.717   3.5827   36.197   3.7264   27.271   6.4204   40.732   4.5761   51.791   6.1983   63.643   3.5951 -11.85175 7.165483 
1 1 1   18    3   13 o  110.573   2.5770  123.079   4.9031  122.758   9.8851  123.185   5.6467  110.315   4.4804  110.832   2.5474 -0.5171661 5.153957 
1 1 1   18    3   14 o   75.480   3.4241   57.668   4.6441   57.395   8.7438   57.776   5.4811   75.178   5.8155   75.783   3.6163 -0.6054459 6.848139 
1 1 1   18    3   15 o   37.201   6.0828   15.668   4.1375   11.640   7.9988   17.139   4.8345   33.347   10.646   41.056   5.8877 -7.709232 12.16558 
1 1 1   18    3   16 o   68.111   2.9553   47.468   3.8505   44.380   6.3482   49.266   4.8430   66.240   4.7918   69.981   3.4602 -3.741272 5.910560 
1 1 1   18    3   17 o   76.469   2.6298   56.473   3.9369   72.469   6.3976   46.725   4.9945   84.818   3.7714   68.120   3.6659 16.69761 5.259518 
1 1 1   18    3   18 o   29.008   5.8522   9.0195   3.5980   7.3533   5.3163   10.428   4.8873   26.844   8.6901   31.172   7.8406 -4.328218 11.70441 
1 1 1   18    3   19 o   97.805   2.1448   96.110   4.1933   98.397   6.0496   93.995   5.8175   98.919   3.0579   96.690   3.0083 2.229164 4.289578 
1 1 1   18    3   20 o   50.115   3.7138   25.812   3.6858   27.911   5.0193   23.356   5.4300   52.424   4.7872   47.806   5.6792 4.617889 7.427691 
1 1 1   18    3   21 o   74.487   2.6500   56.094   3.9198   56.193   5.9062   56.016   5.2403   74.497   3.9640   74.478   3.5180 0.1954651E-01 5.299992 
1 1 1   18    3   22 o   60.426   3.1171   37.030   3.7013   36.556   4.7941   37.731   5.8235   60.040   3.9924   60.812   4.7881 -0.7725143 6.234215 
1 1 1   18    3   23 o   28.321   5.4962   8.9210   3.6527   2.2127   5.6318   13.792   4.7989   20.846   8.5155   35.796   6.9512 -14.95067 10.99237 
1 1 1   18    3   24 o   66.502   3.0215   45.242   3.9706   43.901   6.0505   46.256   5.2621   65.528   4.6167   67.476   3.8993 -1.947205 6.043056 
1 1 1   18    3   25 o   43.404   4.4176   20.657   3.5689   16.105   5.4612   24.050   4.7151   38.417   7.3707   48.391   4.8719 -9.973339 8.835281 
1 1 1   18    3   26 o   19.750   5.3159   2.2307   3.2088  -1.6654   4.5354   6.1353   4.5404   15.463   6.9643   24.038   8.0332 -8.575226 10.63170 
1 1 1   18    3   27 o  103.979   2.1854  109.998   4.4830  112.438   5.9145  106.703   6.8727  105.461   2.8041  102.498   3.3526 2.962875 4.370722 
1 1 1   18    3   28 o   52.569   3.5114   27.854   3.6306   35.855   5.7079   22.418   4.7051   58.756   4.8573   46.382   5.0722 12.37437 7.022840 
1 1 1   18    3   29 o  104.863   2.9048  112.397   6.0134  109.754   7.8581  116.132   9.3414  103.584   3.7931  106.142   4.4004 -2.557236 5.809583 
1 1 1   18    3   30 o   89.567   4.1977   82.917   7.5196   82.917   7.5196  ?   ?    89.567   4.1977  ?   ?       ?      ? 
1 1 1   18    3   31 o   43.491   5.3033   20.966   4.4473   16.421   5.8477   27.201   6.8492   37.383   8.0517   49.600   6.9045 -12.21719 10.60666 
1 1 1   18    3   32 o   49.257   5.2865   25.359   4.9534   21.043   5.9811   34.783   8.8379   43.538   6.8689   54.977   8.0378 -11.43885 10.57302 
1 1 1   18    3   33 o   43.026   6.3593   24.309   5.2265   28.847   6.6375   16.905   8.4790   50.964   6.5119   35.088   10.925 15.87567 12.71853 
1 1 1   18    3   34 o   22.960   6.1912   5.6991   4.0667   8.1445   5.7382   3.2313   5.7644   25.543   9.0037   20.378   8.5003 5.165569 12.38234 
1 1 1   18    3   35 o   21.432   6.5180   2.8969   4.6820   6.7309   8.4495   1.1981   5.6244   24.509   10.262   18.355   8.0395 6.153498 13.03600 
1 1 1   18    3   36 o   14.980   5.0103  -4.0097   3.9739  -3.3302   5.5959  -4.7011   5.6444   15.293   7.1758   14.667   6.9943 0.6262951 10.02062 
1 1 1   18    3   37 o   24.003   6.2186   7.2543   3.9374   8.3288   5.5548   6.1692   5.5819   25.263   8.8633   22.743   8.7249 2.519880 12.43711 
1 1 1   18    3   38 o   26.220   6.2846   8.9380   4.2517   4.0125   5.7088   15.073   6.3713   20.077   8.4220   32.363   9.3303 -12.28585 12.56920 
1 1 1   18    4    0 o  119.814   2.6841  143.947   6.4246  143.947   6.4246  143.947   6.4246  119.814   2.6841  119.814   2.6841 0.000000 0.000000 
1 1 1   18    4    1 o   28.532   5.5990   8.7405   3.3714   6.2633   5.2034   10.533   4.4262   25.497   8.5997   31.566   7.1723 -6.069061 11.19807 
1 1 1   18    4    2 o   94.528   2.2781   89.289   4.2679   92.419   6.5365   86.963   5.6348   95.946   3.4063   93.109   3.0259 2.836609 4.556232 
1 1 1   18    4    3 o   48.583   3.5842   23.863   3.4731   22.087   4.9479   25.588   4.8764   46.778   5.2887   50.387   4.8389 -3.609367 7.168354 
1 1 1   18    4    4 o  129.254   1.8627  167.415   4.8147  170.032   6.8676  164.885   6.7518  130.247   2.6364  128.261   2.6321 1.986252 3.725337 
1 1 1   18    4    5 o  169.438   1.7309  287.539   5.8636  291.637   8.4216  283.683   8.1688  170.606   2.4682  168.269   2.4273 2.337051 3.461735 
1 1 1   18    4    6 f  115.319   2.0730  133.308   4.7125  133.587   7.3127  133.110   6.1628  115.396   3.1685  115.242   2.6739 0.1536102 4.145970 
1 1 1   18    4    7 o  170.612   2.1873  287.450   6.8809  303.652   12.592  280.552   8.2161  173.889   3.6207  167.335   2.4550 6.554749 4.374531 
1 1 1   18    4    8 o  162.425   1.8305  265.971   5.8030  257.135   9.1976  271.814   7.4797  160.128   2.8720  164.722   2.2704 -4.594223 3.660980 
1 1 1   18    4    9 o  124.536   1.9893  157.435   4.7926  147.823   7.7103  163.487   6.1182  121.349   3.1769  127.723   2.3951 -6.373550 3.978590 
1 1 1   18    4   10 o   93.907   2.2776   89.282   4.1327   85.749   6.7111   91.439   5.2451   92.342   3.6338   95.471   2.7469 -3.128860 4.555259 
1 1 1   18    4   11 o   62.836   2.8883   39.752   3.5924   39.925   5.4932   39.622   4.7486   62.923   4.3650   62.749   3.7838 0.1739845 5.776686 
1 1 1   18    4   12 o   78.024   2.5423   60.837   3.8608   62.858   6.2690   59.602   4.9004   79.015   3.9670   77.034   3.1807 1.981110 5.084638 
1 1 1   18    4   13 o   39.519   4.6790   16.443   3.4552   15.157   5.6228   17.224   4.3797   37.792   7.7061   41.246   5.3091 -3.454384 9.357949 
1 1 1   18    4   14 o  154.208   2.0617  238.924   6.3535  232.336   9.0816  245.239   8.8919  152.109   2.9852  156.306   2.8444 -4.196777 4.123347 
1 1 1   18    4   15 o   55.496   3.4653   30.999   3.7325   31.823   6.0942   30.504   4.7217   56.008   5.4404   54.983   4.2938 1.025166 6.930671 
1 1 1   18    4   16 o   59.530   3.2571   35.936   3.6714   35.436   6.2760   36.196   4.5268   59.112   5.3086   59.949   3.7755 -0.8373871 6.514234 
1 1 1   18    4   17 o   80.489   2.4459   65.653   3.8412   62.992   6.0787   67.422   4.9561   79.063   3.8442   81.916   3.0251 -2.852318 4.891780 
1 1 1   18    4   18 o   27.694   5.1355   7.7175   3.4764   0.0707   5.0607   14.551   4.7838   18.238   7.8004   37.151   6.6817 -18.91235 10.27092 
1 1 1   18    4   19 o   51.262   3.6237   26.909   3.6777   24.872   5.4724   28.586   4.9664   49.411   5.5376   53.113   4.6754 -3.701370 7.247386 
1 1 1   18    4   20 o   88.046   2.3377   78.197   4.1100   79.892   5.6950   76.354   5.9375   89.064   3.1971   87.027   3.4113 2.037361 4.675313 
1 1 1   18    4   21 o   82.864   2.3080   69.151   3.8219   72.468   5.5362   66.130   5.2826   84.759   3.2658   80.969   3.2621 3.790527 4.615941 
1 1 1   18    4   22 o  149.935   1.7734  226.054   5.3178  227.036   7.5618  225.094   7.4798  150.254   2.5163  149.616   2.4997 0.6383057 3.546880 
1 1 1   18    4   23 o  110.917   1.9629  123.955   4.3535  121.360   6.1690  126.530   6.1446  109.750   2.8105  112.084   2.7411 -2.333885 3.925848 
1 1 1   18    4   24 o  114.356   1.9397  131.731   4.4347  136.893   6.3564  126.836   6.1901  116.543   2.7271  112.170   2.7592 4.373009 3.879478 
1 1 1   18    4   25 o   78.908   2.6928   64.391   4.1007   58.893   6.5736   67.894   5.2467   75.910   4.3298   81.906   3.2029 -5.995422 5.385696 
1 1 1   18    4   26 o   67.183   2.9272   46.049   3.8874   47.305   6.0026   45.141   5.1018   67.858   4.4229   66.507   3.8355 1.350868 5.854380 
1 1 1   18    4   27 o   21.162   5.3759   3.2430   3.3619   7.7638   4.5585  -2.1485   4.9781   26.423   7.9676   15.902   7.2195 10.52075 10.75190 
1 1 1   18    4   28 o   56.165   3.4918   32.803   3.9210   31.762   5.5324   33.853   5.5580   55.240   5.0077   57.090   4.8677 -1.850929 6.983656 
1 1 1   18    4   29 f   17.868   5.4923  -0.1797   3.7531  -3.0150   5.7847   1.8813   4.9320   16.613   7.6194   19.122   7.9123 -2.508955 10.98457 
1 1 1   18    4   30 o   23.056   8.9642   4.9535   5.9369   4.9535   5.9369  ?   ?    23.056   8.9642  ?   ?       ?      ? 
1 1 1   18    4   31 o   33.879   5.9763   14.354   4.5943   20.902   6.1221   5.9114   6.9512   43.358   7.0600   24.400   9.6447 18.95752 11.95257 
1 1 1   18    4   32 f   46.861   4.8426   24.362   4.5323   24.059   6.2362   24.701   6.5984   46.664   6.6820   47.058   7.0109 -0.3937607 9.685125 
1 1 1   18    4   33 o   18.083   5.6791  -0.3131   4.1416  -2.1155   5.6582   1.7670   6.0785   16.451   7.5412   19.714   8.4935 -3.262737 11.35818 
1 1 1   18    4   34 o   18.443   5.8483  -1.6705   4.9246 -11.1613   8.1292   3.8315   6.1895   15.664   7.6738   21.221   8.8274 -5.556948 11.69659 
1 1 1   18    4   35 o   21.299   6.1118   4.1673   4.1897   1.4599   6.0209   6.7090   5.8338   18.969   8.3131   23.629   8.9616 -4.660105 12.22367 
1 1 1   18    4   36 o   22.530   6.2950   5.6290   4.2090   7.0921   6.2033   4.3807   5.7298   23.976   9.1978   21.084   8.5971 2.892605 12.59007 
1 1 1   18    4   37 o   17.943   5.5403   0.1828   3.9474  -3.6294   5.4417   4.4164   5.7347   14.856   6.9970   21.029   8.5920 -6.172921 11.08068 
1 1 1   18    4   38 o   22.765   5.9147   4.3233   4.3075  -3.8180   5.8751   13.787   6.3344   14.984   7.1433   30.546   9.4291 -15.56172 11.82942 
1 1 1   18    5    0 o   8.9743   6.3859  -5.1699   4.5310  -5.1699   4.5310  -5.1699   4.5310   8.9743   6.3859   8.9743   6.3859 0.000000 0.000000 
1 1 1   18    5    1 o   82.564   2.2739   68.407   3.7539   68.519   5.2518   68.289   5.3676   82.637   3.1776   82.492   3.2534 0.1454620 4.547761 
1 1 1   18    5    2 o  132.788   1.9216  175.505   5.0534  185.404   7.7921  168.320   6.6388  135.978   2.8652  129.598   2.5613 6.380585 3.843142 
1 1 1   18    5    3 o  152.845   1.8491  234.134   5.5864  234.169   8.5815  234.109   7.3594  152.829   2.8076  152.861   2.4072 -0.3253174E-01 3.698247 
1 1 1   18    5    4 o  170.585   1.7278  291.575   5.8942  288.676   8.3615  294.439   8.3102  169.739   2.4631  171.430   2.4238 -1.691315 3.455619 
1 1 1   18    5    5 o  142.091   1.7993  202.286   5.1129  204.247   7.2932  200.390   7.1697  142.767   2.5542  141.415   2.5350 1.352173 3.598658 
1 1 1   18    5    6 o  147.624   2.0943  218.688   5.5824  218.192   10.447  218.886   6.6045  147.417   3.5432  147.830   2.2338 -0.4127502 4.188601 
1 1 1   18    5    7 o   93.267   2.3623   86.965   4.3151   89.008   6.8704   85.634   5.5453   94.135   3.6492   92.400   3.0007 1.735275 4.724526 
1 1 1   18    5    8 o  116.192   2.0455  134.640   4.5482  138.076   7.6818  132.786   5.6437  117.277   3.2751  115.107   2.4515 2.170441 4.090957 
1 1 1   18    5    9 o  115.885   2.0380  134.212   4.5913  137.003   7.4592  132.509   5.8255  116.807   3.1930  114.963   2.5337 1.844223 4.076085 
1 1 1   18    5   10 o  130.966   1.9655  172.062   5.0062  172.251   8.0853  171.944   6.3753  130.973   3.0866  130.958   2.4341 0.1463318E-01 3.930915 
1 1 1   18    5   11 o   54.279   3.3018   30.393   3.3810   27.680   5.6953   31.870   4.2015   52.274   5.4475   56.283   3.7325 -4.008171 6.603506 
1 1 1   18    5   12 o   49.512   4.0169   27.321   3.5374   18.589   5.9997   31.974   4.3797   42.661   7.0317   56.362   3.8853 -13.70061 8.033729 
1 1 1   18    5   13 o   80.813   2.7844   65.679   4.4967   67.794   6.5203   63.762   6.2097   82.046   3.9735   79.579   3.9016 2.466949 5.568782 
1 1 1   18    5   14 o   65.744   3.0294   44.936   3.7134   39.708   6.3439   47.661   4.5801   62.633   5.0644   68.856   3.3259 -6.223263 6.058815 
1 1 1   18    5   15 o   97.514   2.2727   96.234   4.2419   93.250   7.0581   97.921   5.3074   96.247   3.6667   98.780   2.6865 -2.532143 4.545487 
1 1 1   18    5   16 o   60.044   3.2743   36.603   3.6695   35.997   6.4472   36.893   4.4628   59.557   5.4126   60.532   3.6864 -0.9742317 6.548687 
1 1 1   18    5   17 o  118.427   2.3266  142.992   4.8914  136.802   9.3024  145.358   5.7505  116.471   3.9934  120.382   2.3884 -3.911133 4.653190 
1 1 1   18    5   18 o   66.699   2.8295   44.207   3.6812   47.926   5.9998   41.962   4.6618   68.858   4.3566   64.540   3.6116 4.318504 5.658967 
1 1 1   18    5   19 o   66.882   2.7214   45.156   3.6393   43.939   5.1430   46.377   5.1504   65.971   3.8979   67.793   3.7986 -1.821976 5.442708 
1 1 1   18    5   20 o   59.765   2.9971   36.355   3.5650   33.510   5.1573   38.958   4.9334   57.468   4.4871   62.061   3.9747 -4.592491 5.994300 
1 1 1   18    5   21 o   34.211   5.0151   12.258   3.3963   7.8769   4.5724   17.651   5.0727   27.059   7.9376   41.363   6.1319 -14.30431 10.03026 
1 1 1   18    5   22 o   80.627   2.3595   65.663   3.8025   68.672   5.4029   62.709   5.3525   82.472   3.2756   78.782   3.3971 3.690048 4.719084 
1 1 1   18    5   23 o   26.247   5.5193   7.1443   3.2404   10.395   4.7487   4.3117   4.4327   30.769   7.7223   21.726   7.8877 9.042665 11.03857 
1 1 1   18    5   24 o   38.620   4.4668   15.874   3.3176   19.067   4.7220   12.762   4.6621   42.975   5.4939   34.265   7.0445 8.710026 8.933533 
1 1 1   18    5   25 o   61.018   3.0677   38.297   3.7206   40.722   5.1017   35.542   5.4379   63.185   4.0371   58.852   4.6201 4.333889 6.135369 
1 1 1   18    5   26 o   49.792   3.5460   25.093   3.4915   21.175   4.5718   30.576   5.4084   45.218   5.0552   54.367   4.9740 -9.148464 7.091985 
1 1 1   18    5   27 o   70.068   3.0489   50.565   4.2610   47.598   6.1211   53.354   5.9352   67.985   4.5018   72.151   4.1130 -4.166023 6.097784 
1 1 1   18    5   28 o   77.868   4.2742   58.643   5.4045   74.428   12.387   54.931   6.0063   82.609   7.4972   73.128   4.1068 9.481377 8.548304 
1 1 1   18    5   29 o   24.972   6.0076   5.1065   4.2016  -1.4912   5.8237   12.269   6.0677   17.625   7.9173   32.319   9.0379 -14.69469 12.01526 
1 1 1   18    5   30 o   51.679   4.4366   28.714   4.5054   36.022   6.5960   22.322   6.1686   58.175   5.6691   45.183   6.8262 12.99134 8.873291 
1 1 1   18    5   31 o   43.336   5.5173   21.711   4.6265   25.848   6.5839   17.676   6.5025   48.357   6.8077   38.316   8.6843 10.04041 11.03457 
1 1 1   18    5   32 o   24.419   7.2325   4.5735   6.0099   7.9596   8.7062   1.4912   8.3064   26.861   10.737   21.977   9.6929 4.884279 14.46509 
1 1 1   18    5   33 o   26.296   7.0516   7.4279   4.8326   12.164   8.5722   5.2215   5.8510   29.999   10.961   22.592   8.8743 7.406612 14.10323 
1 1 1   18    5   34 o   20.623   5.6506   1.4782   3.9859  -5.8207   5.4951   9.5821   5.7902   14.027   6.7395   27.218   9.0717 -13.19131 11.30117 
1 1 1   18    5   35 o   16.221   5.3505  -2.9254   4.2948  -2.2879   5.9831  -3.6031   6.1686   16.460   7.6276   15.982   7.5054 0.4777985 10.70099 
1 1 1   18    5   36 o   20.524   6.0237   3.6847   4.1146   1.9395   6.0117   5.2227   5.6436   19.203   8.3619   21.846   8.6728 -2.642929 12.04739 
1 1 1   18    5   37 o   26.946   6.5285   9.7927   4.2649   11.133   6.0790   8.4937   5.9849   28.520   9.2952   25.372   9.1698 3.148205 13.05701 
1 1 1   18    5   38 o   18.744   5.8144   2.4743   4.1950   1.6685   5.8385   3.3342   6.0315   18.050   8.0223   19.438   8.4184 -1.387072 11.62871 
1 1 1   18    6    0 o   70.238   3.6470   49.837   5.0939   49.837   5.0939   49.837   5.0939   70.238   3.6470   70.238   3.6470 0.000000 0.000000 
1 1 1   18    6    1 o   18.119   5.3342   0.7834   3.2064   0.3500   4.6062   1.1908   4.4660   17.816   7.5235   18.421   7.5637 -0.6053104 10.66831 
1 1 1   18    6    2 o   99.813   2.0609   99.676   4.1053  109.359   5.9478   90.866   5.6735  104.439   2.8475   95.187   2.9802 9.251190 4.121864 
1 1 1   18    6    3 o   61.956   3.0031   38.626   3.6624   38.497   5.7027   38.717   4.7779   61.836   4.6112   62.076   3.8484 -0.2401657 6.006103 
1 1 1   18    6    4 o  129.710   2.2407  173.214   5.4113  156.228   9.3351  181.809   6.6408  124.714   3.7426  134.707   2.4649 -9.992737 4.481380 
1 1 1   18    6    5 o  109.493   1.8471  119.933   4.0383  123.755   5.9162  116.599   5.5257  111.119   2.6621  107.868   2.5614 3.251541 3.694217 
1 1 1   18    6    6 o   85.014   2.4516   72.765   4.0027   71.835   6.6433   73.295   5.0153   84.539   3.9291   85.490   2.9333 -0.9515305 4.903292 
1 1 1   18    6    7 o   57.537   3.3034   34.061   3.5980   31.094   6.0244   35.705   4.4860   55.471   5.4302   59.603   3.7632 -4.132137 6.606710 
1 1 1   18    6    8 o  136.767   2.0004  186.627   5.3547  192.491   8.5587  182.856   6.8639  138.481   3.0902  135.053   2.5412 3.428513 4.000892 
1 1 1   18    6    9 o   63.886   3.0320   41.952   3.6909   38.299   6.0951   44.066   4.6380   61.564   4.9502   66.209   3.5026 -4.644386 6.064034 
1 1 1   18    6   10 o  172.211   1.8240  296.531   6.0888  301.075   9.9525  293.813   7.6973  173.202   2.8731  171.220   2.2478 1.981705 3.647901 
1 1 1   18    6   11 o  122.555   2.2186  151.469   5.1568  148.822   8.7833  152.862   6.3704  121.650   3.6101  123.460   2.5800 -1.809799 4.437196 
1 1 1   18    6   12 o   42.023   4.8132   19.097   3.5518   16.408   6.3598   20.315   4.2818   39.197   8.3595   44.849   4.7736 -5.651733 9.626446 
1 1 1   18    6   13 o   78.672   2.6990   62.509   4.0909   61.550   6.7331   63.071   5.1505   78.119   4.3095   79.224   3.2506 -1.104851 5.397970 
1 1 1   18    6   14 o  150.787   1.8961  230.069   5.4902  221.169   9.0500  235.252   6.9062  148.383   3.0495  153.191   2.2541 -4.807404 3.792178 
1 1 1   18    6   15 o   57.499   3.5372   32.678   3.8113   35.751   6.8147   31.279   4.5976   59.307   5.7453   55.692   4.1277 3.614689 7.074393 
1 1 1   18    6   16 o  159.818   2.0184  252.983   5.8593  264.868   10.982  248.254   6.9276  162.271   3.3840  157.365   2.2011 4.905716 4.036878 
1 1 1   18    6   17 o   58.215   3.4743   30.648   3.7195   44.258   7.1970   25.689   4.3447   65.998   5.4524   50.431   4.3075 15.56659 6.948656 
1 1 1   18    6   18 o   64.929   3.6604   43.695   3.9834   41.177   8.2018   44.472   4.5569   63.398   6.4685   66.459   3.4283 -3.061226 7.320883 
1 1 1   18    6   19 o   31.039   4.8627   10.665   3.0130   6.7047   4.5789   13.690   4.0012   25.434   8.0482   36.643   5.4598 -11.20852 9.725331 
1 1 1   18    6   20 o   73.553   2.4976   54.426   3.6672   57.826   5.3913   51.498   5.0028   75.678   3.5620   71.429   3.5020 4.249283 4.995146 
1 1 1   18    6   21 o   25.724   5.7959   6.9245   3.3556   6.3158   4.6056   7.6133   4.8992   24.726   8.0907   26.722   8.3012 -1.996130 11.59178 
1 1 1   18    6   22 o   89.968   2.2173   81.669   3.9896   81.253   5.6540   82.081   5.6302   89.736   3.1504   90.199   3.1210 -0.4635849 4.434565 
1 1 1   18    6   23 o   27.172   5.2380   7.7598   3.2635   12.857   4.6091   2.6346   4.6216   34.485   6.9265   19.858   7.8595 14.62710 10.47609 
1 1 1   18    6   24 f   54.793   3.0885   30.654   3.3836   31.297   4.7693   30.003   4.8012   55.387   4.3054   54.199   4.4292 1.188171 6.176908 
1 1 1   18    6   25 o   70.040   2.5797   49.908   3.6132   49.310   5.1253   50.499   5.0946   69.612   3.6813   70.468   3.6148 -0.8563690 5.159350 
1 1 1   18    6   26 o   43.797   4.0358   20.034   3.5070   19.967   4.6762   20.119   5.3019   43.833   5.3342   43.760   6.0579 0.7206345E-01 8.071616 
1 1 1   18    6   27 o   79.428   2.8020   64.143   4.1959   63.204   5.1262   66.050   7.3040   78.861   3.2502   79.995   4.5653 -1.134308 5.604052 
1 1 1   18    6   28 o   59.687   3.3349   36.844   3.9742   37.507   5.8136   36.264   5.4451   60.139   4.8335   59.235   4.5962 0.9035950 6.669855 
1 1 1   18    6   29 f   29.785   6.0806   10.806   4.0481   6.0099   6.6263   13.662   5.1133   24.854   9.5145   34.716   7.5742 -9.861242 12.16112 
1 1 1   18    6   30 o   39.127   6.4893   16.355   4.4391   23.786   9.1194   14.047   5.0819   43.279   10.604   34.974   7.4827 8.304550 12.97857 
1 1 1   18    6   31 o   18.705   5.9980  -1.1213   4.6184  -1.4242   7.9986  -0.9699   5.6565   20.034   9.1102   17.376   7.8044 2.657455 11.99603 
1 1 1   18    6   32 o   18.292   5.7124   0.0548   4.1209  -1.2023   5.9445   1.2178   5.7178   17.557   7.9367   19.027   8.2180 -1.470797 11.42483 
1 1 1   18    6   33 o   25.622   6.2245   7.6078   4.1364   3.4220   5.8643   11.752   5.8353   20.817   8.6215   30.426   8.9804 -9.609734 12.44901 
1 1 1   18    6   34 o   33.006   7.1455   13.871   4.9775   10.584   6.0979   20.434   8.6161   28.297   9.3096   37.715   10.843 -9.418037 14.29106 
1 1 1   18    6   35 o   36.773   5.6386   16.855   4.2259   24.317   6.1090   10.007   5.8520   46.047   6.6334   27.499   9.1200 18.54815 11.27722 
1 1 1   18    6   36 o   37.790   5.8094   18.049   4.2663   17.178   6.0804   18.894   5.9874   36.604   8.4675   38.976   7.9562 -2.372715 11.61890 
1 1 1   18    6   37 o   17.269   5.4785  -0.8049   4.0288  -4.1551   5.4954   3.0880   5.9239   14.628   6.9449   19.910   8.4749 -5.281260 10.95700 
1 1 1   18    7    0 o  111.121   2.7523  123.855   6.1083  123.855   6.1083  123.855   6.1083  111.121   2.7523  111.121   2.7523 0.000000 0.000000 
1 1 1   18    7    1 o  100.183   2.0471  100.618   4.0941   92.507   5.7259  109.102   5.8561   96.045   2.9808  104.322   2.8068 -8.276665 4.094301 
1 1 1   18    7    2 o  148.856   1.7548  222.005   5.2238  222.810   7.4463  221.224   7.3301  149.120   2.4968  148.592   2.4665 0.5279999 3.509620 
1 1 1   18    7    3 o  137.309   1.8019  188.801   4.9463  181.829   6.9007  196.167   7.0936  134.703   2.5615  139.916   2.5349 -5.213394 3.603746 
1 1 1   18    7    4 o   63.545   2.8734   40.356   3.6283   42.633   5.5082   38.611   4.8224   65.105   4.2302   61.986   3.8899 3.118752 5.746845 
1 1 1   18    7    5 o  181.464   1.7758  331.222   6.2486  324.897   10.118  335.122   7.9447  180.009   2.8104  182.918   2.1717 -2.908524 3.551655 
1 1 1   18    7    6 o   57.196   3.1877   32.228   3.5457   35.991   5.8578   30.051   4.4544   59.735   4.9031   54.656   4.0750 5.079445 6.375402 
1 1 1   18    7    7 o  101.330   2.2001  103.037   4.3064  103.187   7.0758  102.949   5.4273  101.339   3.4911  101.322   2.6782 0.1785278E-01 4.400115 
1 1 1   18    7    8 o   95.605   2.3735   92.584   4.4847   86.255   6.7464   97.595   6.0032   92.613   3.6422   98.597   3.0443 -5.983200 4.746954 
1 1 1   18    7    9 o  131.915   1.9710  174.200   5.1164  176.872   8.0120  172.359   6.6485  132.729   3.0182  131.101   2.5356 1.627441 3.941953 
1 1 1   18    7   10 o   68.571   3.4039   49.683   4.1673   42.449   7.5999   52.794   4.9833   64.669   5.8760   72.473   3.4380 -7.804123 6.807875 
1 1 1   18    7   11 o  134.976   2.1169  185.561   5.2371  176.134   9.4286  189.768   6.2980  132.352   3.5619  137.600   2.2885 -5.247925 4.233756 
1 1 1   18    7   12 o   98.389   2.4401   96.938   4.3609   98.245   8.1081   96.406   5.1728   98.744   4.1056   98.033   2.6383 0.7113037 4.880235 
1 1 1   18    7   13 o   64.469   3.3580   44.731   3.6799   36.715   7.1491   47.621   4.2922   60.089   5.9488   68.849   3.1171 -8.759521 6.715985 
1 1 1   18    7   14 f   69.039   2.8629   49.100   3.7059   44.899   6.3282   51.293   4.5719   66.638   4.7482   71.440   3.1998 -4.801346 5.725727 
1 1 1   18    7   15 o   68.412   2.8809   48.693   3.6823   42.738   6.2533   51.855   4.5559   64.996   4.8105   71.828   3.1714 -6.832161 5.761869 
1 1 1   18    7   16 o   23.200   6.1032   3.8207   3.5344   6.6358   6.5236   2.6511   4.2051   26.841   9.5861   19.559   7.5567 7.281277 12.20641 
1 1 1   18    7   17 o   84.309   3.0428   75.780   4.3418   64.228   8.5702   79.769   5.0359   79.502   5.3899   89.116   2.8255 -9.613609 6.085603 
1 1 1   18    7   18 f   23.739   6.2519   4.2080   3.5339   6.5118   7.1078   3.4514   4.0730   27.093   9.9731   20.385   7.5421 6.708218 12.50384 
1 1 1   18    7   19 o   87.527   2.4601   77.937   4.0495   75.195   6.9784   79.330   4.9723   86.228   4.0465   88.827   2.7989 -2.598907 4.920150 
1 1 1   18    7   20 o   53.955   2.9851   29.391   3.2004   30.699   4.8499   28.381   4.2594   54.979   4.4107   52.930   4.0236 2.048264 5.970256 
1 1 1   18    7   21 o   19.666   5.5355   2.0741   3.3234   0.3454   4.5593   4.0341   4.8546   17.445   7.4306   21.887   8.2068 -4.442738 11.07092 
1 1 1   18    7   22 o   68.341   2.5506   47.271   3.4761   42.634   4.8552   52.146   4.9789   64.872   3.7422   71.810   3.4667 -6.938782 5.101176 
1 1 1   18    7   23 o   71.364   2.5688   51.501   3.6410   43.663   5.0134   60.250   5.2965   65.580   3.8224   77.147   3.4327 -11.56778 5.137548 
1 1 1   18    7   24 o  116.760   1.9006  137.177   4.4341  130.604   6.1209  144.436   6.4323  113.822   2.6888  119.698   2.6869 -5.876305 3.801203 
1 1 1   18    7   25 o   68.034   2.8178   47.291   3.8033   47.292   5.0705   47.290   5.7508   68.127   3.7213   67.941   4.2322 0.1867065 5.635616 
1 1 1   18    7   26 o   50.709   4.0536   25.550   3.9318   22.632   4.7968   31.525   6.8640   46.733   5.1321   54.685   6.2760 -7.951591 8.107160 
1 1 1   18    7   27 o   41.647   4.1110   18.404   3.3839   19.195   4.5240   17.399   5.0984   42.859   5.2778   40.435   6.3044 2.423965 8.221969 
1 1 1   18    7   28 o   17.690   5.5959  -1.3509   4.0534  -2.0822   5.5747  -0.5306   5.9044   16.887   7.6571   18.494   8.1624 -1.607018 11.19177 
1 1 1   18    7   29 o   39.112   4.8476   16.807   3.7091   17.150   5.1669   16.443   5.3277   39.923   6.4711   38.300   7.2195 1.622932 9.695201 
1 1 1   18    7   30 o   42.002   6.0790   19.429   4.5836   25.157   8.5646   17.130   5.4260   45.196   9.7525   38.808   7.2598 6.387856 12.15800 
1 1 1   18    7   31 o   23.561   6.8623   3.9377   4.7932   8.1988   8.9134   2.2042   5.6852   27.228   10.871   19.894   8.3776 7.334398 13.72462 
1 1 1   18    7   32 o   19.559   6.1977  -0.1892   4.5887   1.9245   8.3632  -1.0996   5.4887   22.174   9.7570   16.945   7.6451 5.228331 12.39545 
1 1 1   18    7   33 o   18.276   5.6237  -0.1729   4.0537   4.1920   5.8671  -4.1597   5.6073   21.451   8.7153   15.101   7.1095 6.350191 11.24730 
1 1 1   18    7   34 o   19.535   5.8324   2.2621   3.9920   4.9535   5.7793  -0.1939   5.5208   21.843   8.7410   17.227   7.7243 4.615969 11.66487 
1 1 1   18    7   35 o   22.079   6.4240   4.6594   4.8199   7.4245   5.9571  -0.5816   8.2015   24.395   9.1021   19.763   9.0676 4.631649 12.84798 
1 1 1   18    7   36 o   24.549   6.7622   7.6878   4.9730   9.8053   6.1569   3.7134   8.4349   26.909   9.3417   22.189   9.7796 4.719881 13.52432 
1 1 1   18    7   37 o   18.785   5.7864   1.8773   4.1076   3.0254   5.8235   0.7405   5.7946   19.677   8.3902   17.892   7.9707 1.785360 11.57273 
1 1 1   18    8    0 o  136.296   2.5351  186.152   6.9051  186.152   6.9051  186.152   6.9051  136.296   2.5351  136.296   2.5351 0.000000 0.000000 
1 1 1   18    8    1 o  169.325   1.7153  287.191   5.8080  283.612   8.1233  290.934   8.3073  168.248   2.4141  170.403   2.4376 -2.154739 3.430670 
1 1 1   18    8    2 o  118.385   1.8775  140.414   4.4442  143.065   6.3790  137.913   6.1951  119.469   2.6697  117.301   2.6407 2.168015 3.755079 
1 1 1   18    8    3 o  108.759   1.9814  118.629   4.3087  116.456   6.1215  120.763   6.0659  107.768   2.8401  109.751   2.7635 -1.982368 3.962716 
1 1 1   18    8    4 o   74.039   2.3733   54.842   3.5066   57.876   5.1746   52.266   4.7684   75.921   3.4079   72.157   3.3042 3.764511 4.746687 
1 1 1   18    8    5 o   56.641   3.8661   31.973   3.8133   33.396   7.6315   31.500   4.4023   57.318   6.6571   55.964   3.9332 1.354771 7.732214 
1 1 1   18    8    6 o   71.580   2.8469   52.888   3.8744   47.009   6.3767   56.329   4.8780   68.266   4.6704   74.894   3.2566 -6.627907 5.693728 
1 1 1   18    8    7 o   21.228   5.8149   2.9779   3.4757   3.8428   5.4314   2.3781   4.5231   22.685   8.6344   19.771   7.7909 2.914776 11.62976 
1 1 1   18    8    8 o   45.954   4.1989   21.261   3.8177   26.060   5.6661   17.271   5.1665   50.703   5.5875   41.205   6.2692 9.498402 8.397837 
1 1 1   18    8    9 o   94.219   2.3828   89.658   4.4062   86.794   6.8716   91.658   5.7420   92.887   3.6989   95.551   3.0047 -2.663895 4.765519 
1 1 1   18    8   10 o   67.891   3.0810   45.137   3.8753   50.007   7.1012   43.072   4.6247   70.329   5.0486   65.453   3.5328 4.876320 6.161912 
1 1 1   18    8   11 o  135.379   2.0780  185.159   5.1568  180.999   9.3548  186.974   6.1807  134.174   3.4861  136.583   2.2626 -2.409088 4.155962 
1 1 1   18    8   12 f   97.440   2.4242   96.496   4.1531   93.291   8.0409   97.662   4.8502   96.195   4.1795   98.685   2.4574 -2.489845 4.848397 
1 1 1   18    8   13 o  118.355   2.1382  141.083   4.4367  139.905   8.6864  141.500   5.1605  117.893   3.6841  118.817   2.1716 -0.9247742 4.276476 
1 1 1   18    8   14 o   95.845   2.3783   89.256   4.0798   99.418   7.9458   85.617   4.7544   99.313   4.0004   92.377   2.5734 6.936005 4.756580 
1 1 1   18    8   15 o  102.885   2.4068  106.997   4.4336  105.317   8.3791  107.650   5.2249  102.184   4.1000  103.586   2.5220 -1.401672 4.813600 
1 1 1   18    8   16 o   83.605   2.4716   68.779   3.9388   75.518   6.8096   65.390   4.8285   86.541   3.9343   80.670   2.9928 5.870941 4.943231 
1 1 1   18    8   17 o   71.353   2.7786   49.562   3.7683   57.124   6.6144   45.928   4.5852   75.161   4.4002   67.545   3.3941 7.615204 5.557137 
1 1 1   18    8   18 o   85.677   2.9683   77.559   4.3972   67.473   8.4729   81.276   5.1441   81.437   5.2021   89.918   2.8605 -8.480446 5.936669 
1 1 1   18    8   19 o   29.387   5.5845   9.2335   3.2298   9.4852   5.5689   9.1059   3.9647   29.667   8.7782   29.107   6.9057 0.5607414 11.16899 
1 1 1   18    8   20 f  110.674   2.1169  122.218   4.4522  127.250   7.6580  119.649   5.4720  112.253   3.4110  109.094   2.5079 3.159401 4.233789 
1 1 1   18    8   21 o   41.659   4.2121   19.062   3.2149   12.786   4.7517   24.361   4.3660   34.397   7.1453   48.921   4.4623 -14.52465 8.424184 
1 1 1   18    8   22 o   19.048   5.3577   2.2307   3.0665   2.8780   4.4250   1.6325   4.2535   19.892   7.7381   18.204   7.4124 1.688860 10.71546 
1 1 1   18    8   23 o   70.309   2.7678   50.094   3.8649   49.033   5.1463   51.468   5.8532   69.517   3.7015   71.101   4.1161 -1.583809 5.535662 
1 1 1   18    8   24 o   94.113   2.3225   90.501   4.3238   96.631   5.8341   83.032   6.4404   97.784   2.9832   90.441   3.5605 7.342430 4.645056 
1 1 1   18    8   25 o   36.221   4.8903   14.859   3.3798   18.437   4.5421   10.420   5.0592   42.091   5.3955   30.350   8.1578 11.74121 9.780665 
1 1 1   18    8   26 o   97.295   2.2165   96.269   4.2676   98.083   5.6720   93.902   6.4790   98.459   2.8804   96.131   3.3698 2.327576 4.433098 
1 1 1   18    8   27 o   22.290   4.9700   2.3390   3.2163  -4.4021   4.2504   11.370   4.9198   12.986   6.1379   31.593   7.8184 -18.60726 9.939904 
1 1 1   18    8   28 o   38.552   5.9700   18.919   4.3327   11.259   7.7805   22.361   5.2163   30.982   10.516   46.122   5.6549 -15.13993 11.93990 
1 1 1   18    8   29 o   24.006   6.3545   5.7844   4.1398   7.0813   5.9643   4.5787   5.7508   25.463   9.1588   22.550   8.8112 2.912996 12.70902 
1 1 1   18    8   30 o   33.990   5.7690   13.339   3.8308   16.057   6.0281   11.498   4.9615   36.747   8.3842   31.233   7.9265 5.514608 11.53793 
1 1 1   18    8   31 o   16.551   5.3468  -2.5139   4.0350  -5.1376   5.8012  -0.0551   5.6160   15.130   7.1605   17.971   7.9424 -2.841367 10.69367 
1 1 1   18    8   32 o   31.170   6.8321   12.860   4.7180   10.192   8.4018   14.089   5.7018   28.383   10.758   33.956   8.4253 -5.573879 13.66422 
1 1 1   18    8   33 o   29.372   7.1749   9.3624   4.8375   19.038   9.1092   5.5620   5.7090   36.104   11.340   22.640   8.7929 13.46447 14.34978 
1 1 1   18    8   34 o   50.994   6.0101   0.0000   0.0000  ?   ?    29.082   6.1296  ?   ?    50.994   6.0101      ?      ? 
1 1 1   18    8   35 o   31.825   6.4330   13.468   4.2976   12.750   5.9420   14.255   6.2232   30.971   9.0370   32.678   9.1578 -1.706339 12.86596 
1 1 1   18    8   36 o   22.045   6.2790   5.3018   4.2572   4.8714   6.0411   5.7265   6.0002   21.643   8.8267   22.447   8.9328 -0.8037338 12.55809 
1 1 1   18    8   37 o   21.123   6.5169   2.7403   4.7413   0.3337   5.6286   8.6200   8.7977   17.288   7.7739   24.959   10.462 -7.671183 13.03379 
1 1 1   18    9    0 o  412.800   3.2754  1707.62   27.038  1707.62   27.038  1707.62   27.038  412.800   3.2754  412.800   3.2754 0.000000 0.000000 
1 1 1   18    9    1 o  192.597   1.6973  371.726   6.5375  368.657   9.2683  374.764   9.2227  191.803   2.4161  193.391   2.3845 -1.587448 3.394575 
1 1 1   18    9    2 o  267.517   1.9539  716.908   10.371  711.789   13.801  723.551   15.720  266.467   2.5896  268.568   2.9266 -2.101410 3.907826 
1 1 1   18    9    3 o  147.824   1.7502  219.031   5.1743  218.276   7.3321  219.779   7.3032  147.569   2.4843  148.079   2.4660 -0.5098114 3.500394 
1 1 1   18    9    4 o  167.240   1.8349  278.756   5.8994  286.495   9.8662  274.450   7.3600  168.977   2.9194  165.503   2.2235 3.473343 3.669733 
1 1 1   18    9    5 o   80.285   3.2262   65.533   4.4986   63.962   8.8907   66.073   5.2155   79.460   5.5945   81.111   3.2150 -1.651283 6.452457 
1 1 1   18    9    6 o  133.884   2.8073  179.887   7.5049  169.247   10.274  192.057   10.989  129.655   3.9622  138.112   3.9781 -8.457428 5.614662 
1 1 1   18    9    7 o   29.698   5.5272   9.8110   3.3035   6.9562   5.6912   11.262   4.0568   26.670   8.9939   32.725   6.4274 -6.054811 11.05446 
1 1 1   18    9    8 o   92.840   2.3749   86.124   4.2756   88.606   7.0029   84.649   5.3986   93.847   3.7310   91.832   2.9394 2.014389 4.749792 
1 1 1   18    9    9 o  119.259   2.2468  143.637   5.0163  140.580   8.7585  145.129   6.1194  118.216   3.7044  120.301   2.5434 -2.085121 4.493507 
1 1 1   18    9   10 o   84.242   2.7169   74.548   4.1102   64.103   7.4443   79.128   4.9297   79.681   4.6713   88.803   2.7756 -9.121925 5.433726 
1 1 1   18    9   11 o  165.442   1.9634  272.104   5.7035  280.100   11.246  269.335   6.6177  166.924   3.3685  163.960   2.0181 2.963882 3.926770 
1 1 1   18    9   12 o  110.126   2.2209  120.619   4.3265  124.517   8.4366  119.228   5.0397  111.201   3.7934  109.051   2.3107 2.150284 4.441767 
1 1 1   18    9   13 o  123.405   2.1550  153.724   4.7171  151.389   9.0530  154.594   5.5267  122.627   3.6913  124.184   2.2252 -1.556747 4.310098 
1 1 1   18    9   14 o   21.583   5.8921   1.4523   3.4292   7.2931   6.5294  -0.7724   4.0297   27.603   9.6166   15.563   6.8109 12.03964 11.78419 
1 1 1   18    9   15 o   21.994   5.9363   3.6236   3.3153   3.4658   6.4944   3.6792   3.8556   23.510   9.3130   20.479   7.3640 3.030771 11.87270 
1 1 1   18    9   16 f   96.892   2.2388   94.815   4.1503   92.980   6.9331   95.840   5.1811   96.077   3.6081   97.706   2.6514 -1.628761 4.477506 
1 1 1   18    9   17 o   82.609   2.5333   70.009   3.9269   65.090   6.7280   72.551   4.8361   80.250   4.1919   84.967   2.8459 -4.716896 5.066615 
1 1 1   18    9   18 o  100.298   2.1587  103.731   4.1634   91.173   6.6537  111.812   5.3374   95.086   3.4988  105.509   2.5294 -10.42374 4.317327 
1 1 1   18    9   19 o   83.346   2.3836   70.365   3.8053   69.120   6.3419   71.065   4.7567   82.658   3.8362   84.034   2.8303 -1.375557 4.767299 
1 1 1   18    9   20 o   86.039   2.4107   77.306   3.9076   66.600   6.4866   83.404   4.8957   81.041   4.0021   91.037   2.6888 -9.996758 4.821442 
1 1 1   18    9   21 f   47.347   4.0734   23.600   3.7675   19.345   5.5837   27.157   5.1046   43.160   6.4686   51.534   4.9526 -8.374191 8.146886 
1 1 1   18    9   22 o   39.078   4.3196   16.300   3.2055   20.527   4.5483   12.129   4.5182   44.719   5.0854   33.437   6.9837 11.28187 8.639117 
1 1 1   18    9   23 o   34.562   4.9224   12.978   3.2841   14.434   4.6823   11.568   4.6073   36.621   6.6370   32.502   7.2712 4.119587 9.844821 
1 1 1   18    9   24 o   37.575   4.4175   15.070   3.2322   13.676   4.6035   16.426   4.5392   35.454   6.7355   39.696   5.7174 -4.241871 8.834923 
1 1 1   18    9   25 o   14.677   4.7389  -2.3466   3.0887  -2.1174   4.0840  -2.6530   4.7210   14.249   6.4875   15.106   6.9094 -0.8575230 9.477763 
1 1 1   18    9   26 o   22.798   5.7844   4.8805   3.4692   7.4489   4.9860   2.4702   4.8301   25.956   8.4171   19.641   7.9364 6.314487 11.56870 
1 1 1   18    9   27 o   29.958   5.6204   10.247   3.4986   12.934   4.9381   7.5380   4.9576   33.911   7.4817   26.005   8.3892 7.906208 11.24070 
1 1 1   18    9   28 o   18.066   5.4415   0.5780   3.5599  -2.2001   5.4341   2.6666   4.7118   16.527   7.5136   19.606   7.8731 -3.079418 10.88300 
1 1 1   18    9   29 o   17.892   5.4018   0.5795   3.5523  -2.4631   5.4338   2.8503   4.6944   16.199   7.4108   19.586   7.8612 -3.386118 10.80360 
1 1 1   18    9   30 f   21.720   5.6546   4.0856   3.6729  -1.3962   5.5854   8.2617   4.8751   16.997   7.6880   26.442   8.2943 -9.445337 11.30929 
1 1 1   18    9   31 o   30.897   6.2606   11.786   4.0972   10.266   5.9784   13.132   5.6263   28.865   9.2025   32.930   8.4907 -4.064522 12.52111 
1 1 1   18    9   32 f   19.552   5.8157   2.2484   3.8806   3.5740   5.6414   1.0578   5.3464   20.829   8.5180   18.274   7.9203 2.555166 11.63137 
1 1 1   18    9   33 o   35.398   6.7389   16.527   4.7660   16.988   7.9651   16.270   5.9484   34.718   10.545   36.078   8.3942 -1.360085 13.47787 
1 1 1   18    9   34 o   18.259   5.6430   1.0918   3.9501  -0.5633   5.7107   2.6100   5.4697   17.173   7.7703   19.345   8.1852 -2.172390 11.28602 
1 1 1   18    9   35 o   35.096   7.0840   17.543   5.0643   16.713   9.5275   17.870   5.9790   32.465   11.586   37.727   8.1550 -5.262585 14.16807 
1 1 1   18    9   36 f   16.694   5.2589  -4.4373   4.0665   5.2070   5.9127 -13.0936   5.6017   21.889   8.8072   11.500   5.7497 10.38919 10.51788 
1 1 1   18    9   37 o   36.578   7.8997   21.883   6.2728   24.687   9.5006   19.715   8.3522   38.299   11.493   34.857   10.841 3.441429 15.79938 
1 1 1   18   10    0 o  180.980   2.4048  328.095   8.7008  328.095   8.7008  328.095   8.7008  180.980   2.4048  180.980   2.4048 0.000000 0.000000 
1 1 1   18   10    1 o   37.187   4.6333   14.339   3.3584   15.008   4.6260   13.593   4.8835   38.456   6.0146   35.919   7.0493 2.537708 9.266502 
1 1 1   18   10    2 o  151.997   1.7326  231.587   5.2667  234.257   7.4882  228.972   7.4090  152.864   2.4493  151.130   2.4512 1.734467 3.465191 
1 1 1   18   10    3 o   85.484   2.1276   73.226   3.6315   75.503   5.3206   71.239   4.9689   86.719   3.0677   84.248   2.9490 2.471489 4.255282 
1 1 1   18   10    4 o   98.966   2.4573   98.458   4.8637   98.902   6.8699   98.011   6.8866   99.192   3.4629   98.740   3.4872 0.4518509 4.914540 
1 1 1   18   10    5 o   92.443   2.3051   86.145   4.1003   84.779   6.7691   86.936   5.1533   91.802   3.6868   93.083   2.7681 -1.281105 4.610295 
1 1 1   18   10    6 o   58.408   3.9534   32.824   3.9331   38.010   8.3256   31.334   4.4625   61.034   6.8205   55.782   4.0000 5.252304 7.906878 
1 1 1   18   10    7 o   23.458   5.2521   5.2498   3.2928  -2.0528   5.5670   9.1795   4.0838   17.509   7.8059   29.407   7.0289 -11.89816 10.50420 
1 1 1   18   10    8 o   88.472   2.3907   80.350   4.0685   71.959   6.5389   85.651   5.1969   84.555   3.8667   92.390   2.8125 -7.834663 4.781360 
1 1 1   18   10    9 o  116.325   2.2939  136.669   5.0181  133.801   8.6857  138.106   6.1479  115.310   3.7662  117.340   2.6197 -2.030083 4.587742 
1 1 1   18   10   10 o  102.664   2.3727  106.421   4.3251  104.917   8.2883  106.983   5.0702  102.040   4.0613  103.289   2.4544 -1.248749 4.745313 
1 1 1   18   10   11 o  205.939   1.9546  416.888   7.0222  443.706   14.095  408.034   8.0988  210.075   3.3548  201.803   2.0066 8.271805 3.909133 
1 1 1   18   10   12 o   39.690   5.4065   17.352   3.8085   14.447   6.9174   18.616   4.5623   36.533   9.4116   42.847   5.3239 -6.313789 10.81304 
1 1 1   18   10   13 o   98.769   2.5674   98.822   4.9280   95.496   7.8987  100.941   6.3057   97.319   4.0582  100.220   3.1459 -2.900490 5.134741 
1 1 1   18   10   14 o  134.761   2.2095  183.579   5.7733  178.134   9.3203  186.969   7.3540  133.042   3.5027  136.479   2.6942 -3.436325 4.419042 
1 1 1   18   10   15 o   79.367   2.8724   63.319   4.2736   64.256   7.5076   62.869   5.1979   79.677   4.7112   79.057   3.2874 0.6208420 5.744812 
1 1 1   18   10   16 o   59.578   3.3141   36.234   3.6976   35.133   6.4294   36.779   4.5198   58.758   5.4711   60.397   3.7417 -1.638783 6.628209 
1 1 1   18   10   17 o   21.459   5.9267   3.1436   3.6954   1.5423   5.7919   4.2430   4.7992   20.669   8.5646   22.250   8.1946 -1.581411 11.85343 
1 1 1   18   10   18 o   73.133   2.8715   53.881   4.1531   55.848   6.4165   52.462   5.4483   74.217   4.3228   72.049   3.7810 2.168541 5.742992 
1 1 1   18   10   19 o   39.161   5.9823   18.996   4.5977   8.6013   7.7372   24.669   5.7164   29.356   10.444   48.966   5.8371 -19.61017 11.96469 
1 1 1   18   10   20 o  100.244   2.3110  101.236   4.4747  102.282   7.3666  100.625   5.6331  100.531   3.6638   99.957   2.8178 0.5742416 4.622054 
1 1 1   18   10   21 o   80.156   2.6155   64.442   4.0875   68.009   6.6340   62.259   5.1897   81.821   4.0539   78.491   3.3059 3.329910 5.230991 
1 1 1   18   10   22 o   59.585   3.0507   35.310   3.5042   39.535   5.9214   33.033   4.3471   62.133   4.7650   57.037   3.8107 5.096344 6.101411 
1 1 1   18   10   23 o   97.805   1.9421   96.562   3.7811   95.737   5.6124   97.247   5.1165   97.380   2.8817   98.230   2.6044 -0.8507690 3.884206 
1 1 1   18   10   24 o   24.035   5.4608   6.2363   3.0920   8.0725   4.1097   3.8408   4.6939   26.946   7.4021   21.123   8.0306 5.822205 10.92161 
1 1 1   18   10   25 o   41.607   4.2763   18.179   3.5568   17.430   4.9799   18.959   5.0819   40.710   6.1164   42.505   5.9781 -1.794758 8.552628 
1 1 1   18   10   26 o   18.304   5.3811   1.5135   3.2114   1.1453   4.2116   2.0249   4.9636   17.305   7.2452   19.304   7.9581 -1.998728 10.76213 
1 1 1   18   10   27 o   25.807   5.7555   7.2017   3.4110   9.8285   4.9641   4.8522   4.6948   29.344   8.1647   22.269   8.1143 7.074900 11.51102 
1 1 1   18   10   28 o   20.114   5.8390   2.4687   3.6991   3.0473   5.8574   2.0848   4.7708   21.231   8.6805   18.997   7.8117 2.234173 11.67792 
1 1 1   18   10   29 o   18.914   5.6319   1.6038   3.6831  -0.4311   5.6956   3.0663   4.8286   17.922   7.9496   19.906   7.9799 -1.984266 11.26385 
1 1 1   18   10   30 o   24.941   5.9776   7.1993   3.7996   3.2306   6.0022   9.8534   4.9084   21.148   8.7382   28.734   8.1591 -7.586458 11.95524 
1 1 1   18   10   31 o   35.378   5.4865   14.537   4.1221   24.225   6.0844   6.3164   5.6044   46.857   6.4925   23.899   8.8461 22.95786 10.97295 
1 1 1   18   10   32 o   20.491   6.1922   2.5074   4.4053   2.1096   5.6271   3.1372   7.0804   19.401   8.2592   21.581   9.2283 -2.180592 12.38450 
1 1 1   18   10   33 f   36.940   5.6717   16.832   4.0800   18.849   5.8312   14.897   5.7105   39.504   7.6538   34.377   8.3720 5.126804 11.34333 
1 1 1   18   10   34 o   25.616   6.3997   8.3134   4.1216   10.385   6.0588   6.5290   5.6231   27.879   9.2797   23.353   8.8155 4.526299 12.79944 
1 1 1   18   10   35 o   23.488   7.0789   5.7684   5.8052   5.2090   9.1379   6.1469   7.5171   23.505   10.272   23.471   9.7435 0.3374290E-01 14.15778 
1 1 1   18   10   36 o   24.749   7.2865   5.6521   6.2288   14.523   9.6434  -0.6980   8.1592   30.066   11.487   19.432   8.9676 10.63374 14.57297 
1 1 1   18   10   37 o   27.761   11.180   14.377   9.5387   14.377   9.5387  ?   ?    27.761   11.180  ?   ?       ?      ? 
1 1 1   18   11    0 o  119.805   2.5668  143.937   6.1439  143.937   6.1439  143.937   6.1439  119.805   2.5668  119.805   2.5668 0.000000 0.000000 
1 1 1   18   11    1 o  156.832   1.7133  246.610   5.3734  250.977   7.6016  242.249   7.5966  158.223   2.4022  155.440   2.4436 2.782394 3.426602 
1 1 1   18   11    2 o   58.706   2.9323   34.785   3.4361   33.444   4.9542   36.027   4.7699   57.598   4.3006   59.814   3.9872 -2.216503 5.864599 
1 1 1   18   11    3 o   29.651   6.0453   9.0608   3.7898   11.419   5.7382   7.2362   5.0473   32.673   8.6455   26.629   8.4522 6.043718 12.09067 
1 1 1   18   11    4 o   23.601   5.8608   5.0887   3.3352   5.0858   5.5813   5.0902   4.1595   24.288   8.8475   22.914   7.6889 1.374454 11.72169 
1 1 1   18   11    5 o  167.495   1.8107  282.792   5.8680  275.517   9.5357  287.225   7.4444  165.690   2.8776  169.300   2.1986 -3.609924 3.621350 
1 1 1   18   11    6 o   76.479   3.3090   0.0000   0.0000  ?   ?    58.767   5.0614  ?   ?    76.479   3.3090      ?      ? 
1 1 1   18   11    7 f  175.165   2.1970  312.560   7.0414  296.982   12.718  319.446   8.4556  171.818   3.7010  178.512   2.3684 -6.693665 4.393938 
1 1 1   18   11    8 o   33.952   5.4848   10.924   3.2797   15.604   6.5943   9.3859   3.7804   38.119   8.8181   29.785   6.5247 8.333698 10.96955 
1 1 1   18   11    9 o   91.951   2.6201   85.793   4.4952   83.116   7.8760   87.086   5.4745   90.770   4.3384   93.132   2.9391 -2.362297 5.240250 
1 1 1   18   11   10 o  105.837   2.4400  113.490   4.9659  109.558   8.1667  115.796   6.2552  104.285   3.9156  107.389   2.9124 -3.104034 4.879932 
1 1 1   18   11   11 f   37.108   5.5016   14.238   3.7141   15.826   6.7126   13.538   4.4589   38.311   8.9193   35.905   6.4432 2.405998 11.00311 
1 1 1   18   11   12 o  117.447   2.3396  140.650   5.2634  131.628   8.6578  145.939   6.6290  114.317   3.7867  120.576   2.7489 -6.258873 4.679295 
1 1 1   18   11   13 o   27.971   6.0459   6.9121   3.4730   12.041   6.5205   4.8808   4.1035   33.439   9.3748   22.503   7.6369 10.93607 12.09175 
1 1 1   18   11   14 f  134.098   2.0761  185.480   4.9415  170.057   9.2948  191.557   5.8343  129.957   3.5761  138.238   2.1102 -8.280289 4.152286 
1 1 1   18   11   15 o  123.708   2.1360  156.402   4.6583  148.368   8.9377  159.399   5.4583  121.333   3.6831  126.083   2.1646 -4.749886 4.272076 
1 1 1   18   11   16 o  112.149   2.3589  126.488   4.6559  127.009   9.0861  126.302   5.4219  112.120   4.0520  112.178   2.4166 -0.5791473E-01 4.717893 
1 1 1   18   11   17 o  217.787   1.8931  474.681   8.0939  487.278   12.803  466.295   10.446  220.084   2.9087  215.490   2.4238 4.594177 3.786212 
1 1 1   18   11   18 o   16.642   5.2797  -1.8353   3.5323  -1.7589   5.8197  -1.8798   4.4447   17.938   7.9896   15.346   6.9040 2.591558 10.55930 
1 1 1   18   11   19 o  153.110   2.2408  236.960   5.8765  235.604   11.911  237.396   6.7559  152.470   3.9061  153.749   2.1970 -1.279190 4.481603 
1 1 1   18   11   20 o   61.396   2.9229   36.973   3.4155   42.561   5.9738   34.259   4.1630   64.604   4.6235   58.188   3.5771 6.415367 5.845707 
1 1 1   18   11   21 o  133.233   2.1809  179.412   5.8055  173.215   8.2942  185.364   8.1287  130.940   3.1672  135.525   2.9990 -4.585373 4.361729 
1 1 1   18   11   22 o   32.500   5.5567   11.509   3.5848   14.250   5.3621   9.2941   4.8205   36.000   7.6747   29.001   8.0380 6.998638 11.11349 
1 1 1   18   11   23 f  135.383   2.2889  186.622   5.8934  182.805   9.9621  188.678   7.3096  134.028   3.7164  136.738   2.6729 -2.709412 4.577776 
1 1 1   18   11   24 o   34.692   5.1387   13.331   3.4134   13.445   4.4725   13.171   5.2824   35.133   6.6079   34.251   7.8716 0.8820457 10.27746 
1 1 1   18   11   25 o   60.533   2.9999   37.586   3.6131   37.321   4.8632   37.913   5.3980   60.372   4.0277   60.694   4.4469 -0.3219185 5.999788 
1 1 1   18   11   26 o   16.978   5.1766   0.1568   3.2398   1.4771   4.3733  -1.4492   4.8231   17.908   7.4329   16.048   7.2071 1.860533 10.35328 
1 1 1   18   11   27 o   44.404   4.0045   20.745   3.5535   20.710   4.9287   20.782   5.1279   44.409   5.5493   44.399   5.7749 0.1002121E-01 8.008988 
1 1 1   18   11   28 o   46.780   4.2321   23.315   3.9153   24.025   6.0305   22.797   5.1478   47.180   6.3909   46.380   5.5496 0.8004379 8.464187 
1 1 1   18   11   29 o   35.356   5.1089   13.573   3.7932   25.791   5.8496   4.7075   4.9827   48.875   5.9843   21.837   8.2821 27.03820 10.21787 
1 1 1   18   11   30 o   51.869   4.1281   29.043   4.2821   29.398   6.0538   28.687   6.0579   52.212   5.7973   51.525   5.8786 0.6876755 8.256269 
1 1 1   18   11   31 o   69.804   3.4570   51.765   4.8218   49.989   6.8727   53.487   6.7667   68.518   5.0152   71.091   4.7592 -2.572266 6.913947 
1 1 1   18   11   32 o   39.533   5.2611   18.346   4.0644   16.062   5.6390   20.816   5.8633   36.314   7.9808   42.752   6.8574 -6.438454 10.52222 
1 1 1   18   11   33 o   23.235   6.4591   6.1815   4.3523   6.6640   5.4882   5.3639   7.1446   23.540   8.7458   22.929   9.5075 0.6114388 12.91828 
1 1 1   18   11   34 o   20.243   6.5306  -0.6823   5.6751   4.6384   9.2968  -3.8426   7.1649   23.406   10.293   17.081   8.0401 6.325186 13.06115 
1 1 1   18   11   35 o   17.976   6.0106  -3.7539   5.6893  -6.4220   8.9665  -1.9558   7.3609   17.842   8.5813   18.110   8.4184 -0.2682457 12.02111 
1 1 1   18   11   36 o   23.967   10.375   6.7136   9.1517   6.7136   9.1517  ?   ?    23.967   10.375  ?   ?       ?      ? 
1 1 1   18   12    0 o   25.034   10.370   8.9559   5.1370   8.9559   5.1370   8.9559   5.1370   25.034   10.370   25.034   10.370 0.000000 0.000000 
1 1 1   18   12    1 f  216.486   1.8911  472.895   8.1033  492.091   10.844  448.625   12.194  221.544   2.4474  211.427   2.8836 10.11684 3.782247 
1 1 1   18   12    2 o   44.482   3.5370   20.163   3.1173   18.453   4.6065   21.608   4.2341   42.689   5.3954   46.275   4.5750 -3.586136 7.073936 
1 1 1   18   12    3 o  181.967   1.9591  332.593   7.1061  327.342   10.439  337.129   9.7011  180.600   2.8899  183.334   2.6458 -2.733231 3.918142 
1 1 1   18   12    4 o  140.333   1.9392  196.676   5.3219  201.807   8.5159  193.389   6.8170  141.782   3.0032  138.883   2.4542 2.898941 3.878433 
1 1 1   18   12    5 o  128.683   1.9804  167.107   5.0002  161.078   7.7963  171.321   6.5171  126.654   3.0778  130.712   2.4929 -4.057693 3.960743 
1 1 1   18   12    6 o  136.252   1.9345  187.667   5.0000  181.776   8.4814  190.805   6.1901  134.526   3.1523  137.977   2.2431 -3.451279 3.868976 
1 1 1   18   12    7 o   63.101   3.5662   37.327   4.3014   51.048   7.5770   30.803   5.2250   70.984   5.3371   55.217   4.7313 15.76731 7.132326 
1 1 1   18   12    8 o   43.066   4.8335   20.308   3.6133   16.809   6.5101   21.865   4.3438   39.613   8.4649   46.520   4.6687 -6.907475 9.667025 
1 1 1   18   12    9 o   28.772   6.0121   8.9737   3.6977   6.4182   6.3667   10.274   4.5423   26.509   9.4698   31.036   7.4097 -4.527182 12.02418 
1 1 1   18   12   10 o   78.156   2.7722   63.718   3.8277   56.823   7.1928   66.441   4.5209   74.955   4.7981   81.356   2.7785 -6.401062 5.544491 
1 1 1   18   12   11 f  167.062   2.0376  279.696   6.1093  281.554   11.571  278.978   7.1938  167.292   3.4582  166.831   2.1560 0.4612579 4.075253 
1 1 1   18   12   12 o   19.843   5.7039   1.3677   3.0812   3.8854   6.3675   0.5980   3.5209   23.769   9.2748   15.918   6.6419 7.850369 11.40780 
1 1 1   18   12   13 o  109.955   2.2674  121.482   4.5654  121.790   8.3487  121.350   5.4529  109.932   3.7972  109.977   2.4791 -0.4467773E-01 4.534853 
1 1 1   18   12   14 o  145.498   2.0759  208.964   5.4665  221.621   10.338  204.053   6.4405  148.357   3.4842  142.640   2.2576 5.716690 4.151709 
1 1 1   18   12   15 o   34.100   5.5792   13.106   3.5654   9.8412   6.5591   14.476   4.2478   30.521   9.6299   37.679   5.6369 -7.158131 11.15841 
1 1 1   18   12   16 o  109.117   2.2948  115.041   4.2669  129.395   8.9775  110.852   4.8497  113.140   3.9674  105.094   2.3073 8.046677 4.589561 
1 1 1   18   12   17 o   18.291   5.2875   1.4475   3.1114  -4.5714   6.2801   3.4055   3.5819   16.963   7.8430   19.618   7.0936 -2.655508 10.57506 
1 1 1   18   12   18 o   51.939   3.5497   28.339   3.4484   25.219   5.8556   29.995   4.2668   49.472   5.9181   54.406   3.9213 -4.934048 7.099326 
1 1 1   18   12   19 o   27.430   6.0157   8.2768   3.4059   5.7108   7.2026   9.0158   3.8653   25.981   9.9272   28.878   6.7975 -2.897268 12.03146 
1 1 1   18   12   20 o   11.786   4.0623  -6.9675   2.9525  -7.5385   4.8891  -6.6396   3.7043   12.820   6.2025   10.752   5.2478 2.067710 8.124681 
1 1 1   18   12   21 o   19.247   5.7601   0.7908   3.4731   2.4580   6.5702   0.1442   4.0915   22.166   9.1497   16.328   6.9997 5.837879 11.52011 
1 1 1   18   12   22 o   20.933   5.1141   3.5471   3.1585  -3.5669   5.2513   7.5793   3.9535   15.570   7.1886   26.297   7.2760 -10.72690 10.22824 
1 1 1   18   12   23 f   40.646   4.2699   16.815   3.4129   20.614   5.4662   14.389   4.3692   44.245   6.1772   37.048   5.8967 7.196659 8.539880 
1 1 1   18   12   24 o   49.115   3.5993   24.181   3.4717   29.516   5.5948   20.840   4.4272   53.325   5.2459   44.904   4.9296 8.420601 7.198622 
1 1 1   18   12   25 o   14.880   4.6304  -0.9148   2.5683   1.0126   4.3526  -1.9443   3.1811   17.399   7.3288   12.361   5.6614 5.037957 9.260803 
1 1 1   18   12   26 o   56.771   3.9233   34.532   4.2026   36.355   5.2448   31.262   7.0247   59.392   4.4154   54.151   6.4863 5.241467 7.846507 
1 1 1   18   12   27 o   24.454   6.3160   5.3103   3.8952   3.1773   4.7745   9.5552   6.7357   20.193   7.9896   28.715   9.7844 -8.521816 12.63204 
1 1 1   18   12   28 o   83.748   2.7543   72.690   4.5481   70.114   6.9678   74.602   6.0033   82.215   4.2375   85.282   3.5197 -3.067474 5.508626 
1 1 1   18   12   29 o   24.348   5.8486   6.6449   3.6500   2.8890   5.5182   9.5663   4.8668   20.356   8.3912   28.341   8.1494 -7.984945 11.69718 
1 1 1   18   12   30 o   47.000   4.5027   24.202   4.2222   26.501   6.0794   22.060   5.8685   49.282   6.1679   44.718   6.5617 4.564220 9.005501 
1 1 1   18   12   31 o   49.778   4.4708   27.457   4.4412   29.799   6.3621   25.230   6.2026   52.004   6.1169   47.552   6.5220 4.452694 8.941610 
1 1 1   18   12   32 o   63.823   3.6544   44.210   4.6512   41.540   6.6692   46.739   6.4899   61.715   5.4033   65.931   4.9218 -4.215961 7.308822 
1 1 1   18   12   33 o   33.875   7.3118   17.050   5.7654   11.557   9.0555   20.794   7.4766   28.335   11.060   39.416   9.5672 -11.08094 14.62364 
1 1 1   18   12   34 o   54.910   6.4811   40.383   6.5231   28.864   9.8738   49.305   8.6894   44.387   11.132   65.432   6.6400 -21.04506 12.96212 
1 1 1   18   12   35 o   22.721   10.182   3.5918   9.5818   3.5918   9.5818  ?   ?    22.721   10.182  ?   ?       ?      ? 
1 1 1   18   12   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   13    0 o   30.882   9.1937   11.885   4.9348   11.885   4.9348   11.885   4.9348   30.882   9.1937   30.882   9.1937 0.000000 0.000000 
1 1 1   18   13    1 o   65.730   3.4104   44.292   4.3320   40.959   6.9501   46.410   5.5397   63.583   5.4654   67.877   4.0807 -4.294426 6.820726 
1 1 1   18   13    2 o   44.548   4.6513   21.066   3.6818   19.062   6.5235   22.002   4.4601   42.424   7.9816   46.671   4.7782 -4.247475 9.302535 
1 1 1   18   13    3 o  162.966   1.8656  265.780   5.9247  269.166   9.5457  263.659   7.5563  163.752   2.9147  162.179   2.3296 1.573120 3.731287 
1 1 1   18   13    4 o   54.339   3.2353   29.174   3.3242   31.744   5.8333   27.938   4.0452   55.998   5.2085   52.680   3.8394 3.318089 6.470645 
1 1 1   18   13    5 o   92.013   2.4360   84.761   4.3463   86.628   7.1085   83.647   5.4926   92.759   3.8317   91.268   3.0091 1.491562 4.871981 
1 1 1   18   13    6 o   61.324   3.3905   39.286   4.0178   30.046   5.9794   46.891   5.4250   54.427   5.4930   68.222   3.9760 -13.79537 6.780994 
1 1 1   18   13    7 o   84.955   3.6145   70.217   4.9897   78.113   11.182   68.254   5.5755   87.522   6.3883   82.388   3.3837 5.133949 7.229086 
1 1 1   18   13    8 o  110.449   2.2253  118.902   4.5144  131.875   8.4076  113.647   5.3512  114.458   3.6728  106.440   2.5137 8.017792 4.450649 
1 1 1   18   13    9 o   89.057   2.5084   78.693   4.2477   83.380   7.3270   76.320   5.2132   90.946   4.0282   87.168   2.9903 3.778061 5.016850 
1 1 1   18   13   10 o  161.279   2.1887  264.004   6.8750  249.164   10.882  273.861   8.8692  157.373   3.4574  165.186   2.6846 -7.812775 4.377330 
1 1 1   18   13   11 o   65.244   3.1621   43.166   3.8199   42.596   6.8174   43.427   4.6118   64.800   5.2604   65.689   3.5104 -0.8888092 6.324108 
1 1 1   18   13   12 o  140.633   2.1444  201.025   5.7999  190.208   9.4829  207.489   7.3309  137.474   3.4490  143.792   2.5491 -6.318207 4.288780 
1 1 1   18   13   13 f  104.177   2.3543  108.669   4.5587  110.696   8.1479  107.746   5.5001  104.761   3.8888  103.592   2.6547 1.168556 4.708519 
1 1 1   18   13   14 o   71.076   2.9071   47.037   3.8494   62.348   7.1921   40.890   4.5571   78.456   4.5835   63.695   3.5772 14.76068 5.814238 
1 1 1   18   13   15 o   58.442   3.5360   34.296   3.7457   35.787   7.0278   33.704   4.4269   59.117   5.9439   57.768   3.8317 1.349293 7.071917 
1 1 1   18   13   16 o   38.720   4.9865   15.253   3.4887   17.382   6.4008   14.354   4.1611   39.993   8.2818   37.446   5.5561 2.547203 9.972910 
1 1 1   18   13   17 o   39.929   4.8034   17.854   2.9371   15.162   6.4308   18.564   3.3015   37.043   8.7991   42.815   3.8556 -5.771900 9.606758 
1 1 1   18   13   18 o   65.633   4.1369   43.132   3.5691   46.115   10.240   42.719   3.8079   66.155   7.7397   65.111   2.9242 1.044281 8.273711 
1 1 1   18   13   19 o   20.946   6.5554   0.0018   3.3734   3.1588   10.591  -0.3547   3.5588   27.065   11.417   14.827   6.4446 12.23802 13.11078 
1 1 1   18   13   20 o   15.102   4.7167  -4.1091   3.3548 -14.3171   5.4394   2.1579   4.2619   11.423   5.7084   18.781   7.5102 -7.357941 9.433403 
1 1 1   18   13   21 o   26.862   6.0119   7.7722   3.6007   8.3762   5.3693   7.2785   4.8539   27.702   8.7075   26.021   8.2916 1.680977 12.02380 
1 1 1   18   13   22 o   35.735   5.0327   13.901   3.4435   13.593   5.5147   14.097   4.4086   34.788   8.0747   36.682   6.0092 -1.894508 10.06538 
1 1 1   18   13   23 o   22.507   5.7629   4.8513   3.4381   2.5507   5.2873   6.5367   4.5255   20.395   8.2778   24.620   8.0200 -4.224993 11.52570 
1 1 1   18   13   24 o   36.537   5.1958   14.905   3.6571   13.838   5.3211   15.861   5.0346   35.050   7.7948   38.024   6.8721 -2.973682 10.39159 
1 1 1   18   13   25 o   19.678   5.5305   2.5278   3.1475   4.2630   5.3015   1.5832   3.9114   22.045   8.4915   17.310   7.0882 4.735022 11.06109 
1 1 1   18   13   26 o   79.746   2.3481   64.817   3.7025   64.156   5.6603   65.311   4.8949   79.281   3.5698   80.211   3.0513 -0.9298782 4.696144 
1 1 1   18   13   27 o   52.411   3.4170   28.728   3.5717   31.343   5.0808   26.172   5.0220   54.863   4.6304   49.958   5.0263 4.905815 6.833998 
1 1 1   18   13   28 o   63.880   3.2218   43.319   4.0290   38.651   6.1412   46.847   5.3386   60.473   5.0777   67.287   3.9670 -6.813389 6.443599 
1 1 1   18   13   29 o   54.378   4.6111   33.811   4.7246   38.547   6.0988   26.702   7.4716   60.321   5.0553   48.434   7.7131 11.88709 9.222155 
1 1 1   18   13   30 o   48.064   6.3412   25.494   5.3125   22.510   6.1420   34.359   10.586   44.862   6.8454   51.265   10.676 -6.402916 12.68245 
1 1 1   18   13   31 o   24.314   6.9553   6.1107   4.8554   7.4315   9.2286   5.6052   5.7096   25.870   10.771   22.757   8.8026 3.113270 13.91052 
1 1 1   18   13   32 o   59.101   5.3947   40.216   6.0633   45.903   10.503   37.373   7.4258   60.825   8.6334   57.377   6.4711 3.448143 10.78941 
1 1 1   18   13   33 o   30.490   7.0394   7.7587   4.6460   26.421   9.9846   2.6013   5.2489   41.878   11.552   19.102   8.0471 22.77554 14.07883 
1 1 1   18   13   34 o   19.095   9.0102  -3.4957   9.1050  -3.4957   9.1050  ?   ?    19.095   9.0102  ?   ?       ?      ? 
1 1 1   18   13   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14    0 o  120.966   2.6338  146.772   6.3652  146.772   6.3652  146.772   6.3652  120.966   2.6338  120.966   2.6338 0.000000 0.000000 
1 1 1   18   14    1 o  141.898   1.7434  200.755   4.8258  207.152   7.7865  196.764   6.1492  143.681   2.7096  140.115   2.1944 3.566284 3.486744 
1 1 1   18   14    2 o   50.367   3.8967   24.854   3.5395   27.782   6.8061   23.769   4.1439   52.188   6.5207   48.545   4.2681 3.642773 7.793378 
1 1 1   18   14    3 o   75.450   2.8274   57.708   3.8673   56.530   7.1500   58.195   4.5979   74.780   4.7807   76.120   3.0201 -1.339973 5.654748 
1 1 1   18   14    4 o   57.737   3.8686   38.009   3.7600   25.484   6.9306   43.233   4.4760   49.906   6.9437   65.568   3.4133 -15.66177 7.737229 
1 1 1   18   14    5 o   52.148   4.1228   28.143   4.1300   25.703   6.6910   29.645   5.2492   50.158   6.6700   54.138   4.8480 -3.980125 8.245688 
1 1 1   18   14    6 o   76.544   2.7216   57.713   3.7085   61.895   7.2219   56.215   4.3218   78.265   4.6138   74.823   2.8880 3.441597 5.443111 
1 1 1   18   14    7 o   20.924   5.5650   3.2543   3.2829   0.5502   5.1432   5.1135   4.2646   18.847   7.9539   23.001   7.7854 -4.154480 11.13002 
1 1 1   18   14    8 o   68.667   4.3470   46.199   4.1241   50.685   11.274   45.506   4.4312   70.059   8.0460   67.274   3.2934 2.785057 8.693950 
1 1 1   18   14    9 o   97.242   2.4929   96.258   4.6434   91.228   7.6647   99.175   5.8363   95.117   4.0291   99.367   2.9367 -4.249222 4.985777 
1 1 1   18   14   10 o   80.798   2.8383   66.950   4.0438   63.452   7.7489   68.259   4.7405   79.157   4.8946   82.439   2.8751 -3.281677 5.676583 
1 1 1   18   14   11 o  150.982   2.1165  228.110   6.0928  232.267   10.354  225.908   7.5358  151.921   3.4076  150.043   2.5112 1.877258 4.232926 
1 1 1   18   14   12 o   58.995   3.5511   36.137   3.5637   33.708   7.1662   36.936   4.1076   57.417   6.2405   60.574   3.3905 -3.157326 7.102112 
1 1 1   18   14   13 o  102.000   2.2693  105.095   4.0054  103.916   7.9894  105.490   4.6292  101.453   3.9375  102.547   2.2571 -1.093521 4.538520 
1 1 1   18   14   14 o   80.171   2.7785   67.553   3.7781   59.958   7.5330   70.106   4.3670   76.807   4.9039   83.535   2.6139 -6.728477 5.557024 
1 1 1   18   14   15 o   18.176   5.3271   1.3701   3.0020  -0.4101   5.6109   2.0840   3.5533   18.638   8.0965   17.714   6.9251 0.9239025 10.65412 
1 1 1   18   14   16 o   36.436   6.0010   14.565   3.3292   13.477   8.5904   14.758   3.6114   34.818   11.024   38.055   4.7451 -3.236401 12.00199 
1 1 1   18   14   17 o   75.554   3.5602   59.662   3.8167   56.490   9.7283   60.239   4.1494   73.743   6.5961   77.366   2.6816 -3.623344 7.120404 
1 1 1   18   14   18 o  105.626   2.3872  115.933   4.1902  106.980   8.6926  118.643   4.7825  102.573   4.2373  108.678   2.2003 -6.104416 4.774495 
1 1 1   18   14   19 o   55.042   4.6053   26.353   3.4065   39.561   10.264   24.718   3.6112   60.705   8.4537   49.378   3.6567 11.32651 9.210628 
1 1 1   18   14   20 o   72.010   2.4954   51.986   3.4267   54.450   5.8558   50.702   4.2258   73.157   4.0022   70.864   2.9816 2.292717 4.990785 
1 1 1   18   14   21 o   63.471   2.9709   43.129   3.5591   33.847   5.6791   49.133   4.5673   57.311   4.9546   69.631   3.2796 -12.32019 5.941756 
1 1 1   18   14   22 f   62.022   3.0374   40.284   3.5807   36.568   5.9198   42.428   4.4965   59.451   4.9787   64.593   3.4807 -5.141422 6.074766 
1 1 1   18   14   23 o   63.690   2.9741   41.722   3.6192   41.044   6.0576   42.099   4.5133   63.050   4.8038   64.329   3.5080 -1.279259 5.948285 
1 1 1   18   14   24 o   20.252   5.4337   3.5699   3.1113   0.9492   5.2005   5.0308   3.8829   18.610   7.9317   21.895   7.4288 -3.285385 10.86736 
1 1 1   18   14   25 o   17.042   4.8471  -0.5616   3.2437 -12.3378   5.8097   4.7717   3.9098   12.530   6.2053   21.554   7.4480 -9.023894 9.694204 
1 1 1   18   14   26 o   31.779   5.9438   11.535   3.7590   13.026   6.0691   10.606   4.7880   33.179   8.9426   30.380   7.8322 2.798677 11.88759 
1 1 1   18   14   27 o   46.825   3.7474   23.210   3.5077   23.184   4.8844   23.238   5.0406   46.840   5.2140   46.811   5.3840 0.2889252E-01 7.494848 
1 1 1   18   14   28 o   33.475   5.4842   13.242   3.5843   12.309   5.4266   13.965   4.7739   32.003   8.3797   34.947   7.0773 -2.943867 10.96848 
1 1 1   18   14   29 o   49.154   4.0990   26.282   3.9426   25.032   6.1388   27.160   5.1436   47.731   6.4306   50.577   5.0849 -2.846016 8.198081 
1 1 1   18   14   30 o   25.824   6.8409   7.5428   5.4471  -1.5982   9.2418   12.409   6.7428   20.811   9.5808   30.837   9.7673 -10.02532 13.68180 
1 1 1   18   14   31 o   25.111   10.602   6.7825   9.1454   6.7825   9.1454  ?   ?    25.111   10.602  ?   ?       ?      ? 
1 1 1   18   14   32 o   27.333   10.994   10.284   9.2103   10.284   9.2103  ?   ?    27.333   10.994  ?   ?       ?      ? 
1 1 1   18   14   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    0 o  132.112   2.4650  174.979   6.5081  174.979   6.5081  174.979   6.5081  132.112   2.4650  132.112   2.4650 0.000000 0.000000 
1 1 1   18   15    1 o   72.580   2.2796   52.872   3.3054   54.481   4.8116   51.435   4.5486   73.619   3.2679   71.541   3.1790 2.077957 4.559108 
1 1 1   18   15    2 o   95.037   2.2415   90.745   4.0793   90.837   6.8382   90.695   5.0827   95.006   3.5988   95.067   2.6732 -0.6037140E-01 4.483036 
1 1 1   18   15    3 f  143.499   1.8836  203.889   5.1457  215.541   8.8512  197.939   6.3243  146.483   3.0212  140.515   2.2504 5.968018 3.767250 
1 1 1   18   15    4 o  123.122   2.1757  152.305   5.3533  152.252   7.7226  152.354   7.4274  123.090   3.1370  123.154   3.0155 -0.6405640E-01 4.351305 
1 1 1   18   15    5 o   95.174   2.4638   91.932   4.3757   88.872   7.6607   93.414   5.3308   93.882   4.0800   96.467   2.7630 -2.584969 4.927526 
1 1 1   18   15    6 o  100.631   2.0928  101.399   3.9465  102.618   6.9363  100.816   4.7989  100.999   3.4338  100.262   2.3932 0.7376938 4.185513 
1 1 1   18   15    7 o   66.177   3.2192   41.724   3.6899   49.431   7.6602   39.396   4.2106   69.770   5.4896   62.584   3.3640 7.185173 6.438351 
1 1 1   18   15    8 o   76.040   4.0670   56.531   4.4474   62.219   11.602   55.551   4.8152   77.752   7.4612   74.329   3.2392 3.423691 8.133976 
1 1 1   18   15    9 o   84.678   2.6637   69.314   4.3147   82.249   7.5007   62.918   5.2748   90.272   4.1545   79.084   3.3349 11.18821 5.327460 
1 1 1   18   15   10 o  117.146   2.1260  134.951   4.3407  144.031   8.7293  131.969   5.0030  119.567   3.6504  114.725   2.1804 4.842163 4.252021 
1 1 1   18   15   11 o  107.666   2.3039  120.841   4.4295  107.112   8.1703  126.556   5.2714  103.018   3.9655  112.315   2.3467 -9.296608 4.607810 
1 1 1   18   15   12 o  152.479   2.4967  231.575   5.5496  238.399   14.046  230.312   6.0411  153.388   4.5785  151.570   1.9928 1.817444 4.993408 
1 1 1   18   15   13 o   87.083   3.0510   81.331   4.0206   69.882   9.2508   83.997   4.4643   82.705   5.5926   91.462   2.4405 -8.756851 6.101939 
1 1 1   18   15   14 o   82.977   3.1823   70.983   3.8755   68.330   9.5421   71.507   4.2410   81.596   5.8471   84.357   2.5138 -2.760468 6.364569 
1 1 1   18   15   15 o   82.138   2.5562   65.596   3.5965   73.366   7.4954   63.272   4.0992   84.956   4.4113   79.320   2.5840 5.636108 5.112419 
1 1 1   18   15   16 o   47.433   4.0290   21.916   3.2351   25.549   6.9033   20.894   3.6621   49.485   6.9751   45.382   4.0347 4.103474 8.057967 
1 1 1   18   15   17 o   30.177   5.7550   9.3181   3.0337   10.920   6.8047   8.9207   3.3891   31.485   9.7838   28.868   6.0628 2.616982 11.51000 
1 1 1   18   15   18 f   55.730   3.5136   30.277   3.2665   34.758   7.0958   29.071   3.6795   57.861   6.1317   53.598   3.4325 4.263096 7.027109 
1 1 1   18   15   19 o   16.889   5.5859  -1.5372   3.1313  -7.8466   9.5209  -0.7719   3.3158   19.919   9.3488   13.858   6.1165 6.061337 11.17190 
1 1 1   18   15   20 o   77.315   2.7532   61.377   3.6022   59.843   7.3790   61.857   4.1273   76.304   4.8353   78.326   2.6347 -2.022102 5.506491 
1 1 1   18   15   21 o   15.573   4.9344  -1.1865   2.9566  -1.0273   5.3058  -1.2582   3.5607   17.298   7.6728   13.848   6.2066 3.449558 9.868805 
1 1 1   18   15   22 o   91.576   2.3052   85.883   4.0506   82.150   6.6716   88.062   5.0978   89.788   3.7152   93.364   2.7301 -3.576149 4.610390 
1 1 1   18   15   23 o   42.538   4.0436   18.883   3.3002   19.554   5.5330   18.512   4.1117   42.832   6.4589   42.243   4.8666 0.5888023 8.087151 
1 1 1   18   15   24 o   41.906   4.2981   19.483   3.2960   16.290   5.3653   21.418   4.1770   38.287   7.2696   45.525   4.5876 -7.237827 8.596171 
1 1 1   18   15   25 o   34.300   5.3432   14.150   3.3829   10.328   6.1729   15.790   4.0443   29.734   9.3344   38.866   5.2028 -9.132105 10.68644 
1 1 1   18   15   26 o   52.973   3.4959   28.169   3.4567   32.971   6.2963   26.097   4.1358   55.693   5.6527   50.253   4.1149 5.439392 6.991846 
1 1 1   18   15   27 o   19.868   5.6950   2.0876   3.2532   5.8492   6.1228   0.6080   3.8401   23.847   9.1409   15.889   6.7953 7.957849 11.39003 
1 1 1   18   15   28 o   45.126   6.1931   31.400   3.9556   14.106   9.9591   34.640   4.3101   32.323   11.814   57.929   3.7202 -25.60636 12.38614 
1 1 1   18   15   29 o   52.342   5.7595   31.947   5.1111   32.417   9.8328   31.773   5.9829   50.369   10.117   54.315   5.5076 -3.946209 11.51897 
1 1 1   18   15   30 o   45.681   6.7434   25.497   5.7374   32.006   9.8402   22.144   7.0620   49.076   10.349   42.286   8.6489 6.789886 13.48688 
1 1 1   18   15   31 o   44.663   11.505   29.322   10.338   29.322   10.338  ?   ?    44.663   11.505  ?   ?       ?      ? 
1 1 1   18   15   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16    0 o  216.498   2.6974  469.790   11.675  469.790   11.675  469.790   11.675  216.498   2.6974  216.498   2.6974 0.000000 0.000000 
1 1 1   18   16    1 o  108.156   2.3934  119.566   4.7599  112.704   8.5024  122.699   5.7444  105.731   4.0208  110.581   2.5974 -4.850197 4.786751 
1 1 1   18   16    2 o   86.578   2.3593   76.317   4.0160   69.430   6.1052   81.570   5.3320   83.041   3.6760   90.116   2.9584 -7.075699 4.718616 
1 1 1   18   16    3 o   87.026   2.6113   76.158   4.5408   80.890   6.5462   71.769   6.3039   89.635   3.6516   84.417   3.7338 5.217567 5.222567 
1 1 1   18   16    4 f   99.336   2.1851   97.622   4.1990  105.110   6.9872   93.389   5.2535  102.216   3.4178   96.455   2.7233 5.761986 4.370107 
1 1 1   18   16    5 o   51.783   3.2379   26.509   3.1908   29.040   5.5316   25.247   3.9062   53.518   5.1680   50.049   3.9024 3.469246 6.475874 
1 1 1   18   16    6 o   85.170   2.5699   0.0000   0.0000  ?   ?    72.793   4.3776  ?   ?    85.170   2.5699      ?      ? 
1 1 1   18   16    7 o   21.109   5.1564   2.9973   3.5148 -13.5669   7.3769   7.8622   3.9978   15.044   7.3559   27.175   7.2280 -12.13143 10.31274 
1 1 1   18   16    8 o   29.431   6.1790   0.0000   0.0000  ?   ?    9.1678   3.5213  ?   ?    29.431   6.1790      ?      ? 
1 1 1   18   16    9 o   43.563   5.1965   18.495   3.3989   22.250   8.2145   17.720   3.7334   45.272   9.3874   41.854   4.4601 3.418552 10.39308 
1 1 1   18   16   10 o   42.313   5.8069   19.197   3.3109   18.600   9.0580   19.289   3.5570   40.927   10.877   43.698   4.0699 -2.771481 11.61375 
1 1 1   18   16   11 o   70.579   3.5580   52.096   3.9062   48.290   8.8490   53.017   4.3533   68.560   6.4535   72.599   2.9982 -4.039124 7.115969 
1 1 1   18   16   12 o   25.281   5.3408   7.3926   3.0044   1.3785   6.2270   9.2174   3.4300   21.090   8.8186   29.471   6.0274 -8.380522 10.68162 
1 1 1   18   16   13 f   66.566   3.1158   46.988   3.3923   41.456   7.0967   48.627   3.8621   63.610   5.5783   69.522   2.7776 -5.911777 6.231596 
1 1 1   18   16   14 o   65.820   3.1958   44.042   3.4118   44.144   7.4646   44.014   3.8359   65.535   5.6952   66.105   2.9014 -0.5699463 6.391615 
1 1 1   18   16   15 o   15.654   4.8726  -0.8272   2.9534  -7.2593   5.9255   1.2987   3.4066   14.914   7.1252   16.394   6.6484 -1.480135 9.745193 
1 1 1   18   16   16 o   46.777   3.8513   21.672   3.0603   24.068   6.4272   20.969   3.4802   48.070   6.6852   45.483   3.8258 2.587223 7.702523 
1 1 1   18   16   17 o   94.359   2.3432   88.967   3.7964   92.114   7.7418   87.971   4.3561   95.182   4.0669   93.536   2.3285 1.645599 4.686302 
1 1 1   18   16   18 o  109.416   2.1591  122.063   4.0986  118.577   8.1010  123.263   4.7516  108.082   3.7476  110.751   2.1452 -2.668724 4.318163 
1 1 1   18   16   19 o   73.375   3.8203   52.405   3.6785   60.200   10.752   51.372   3.9148   75.389   7.1313   71.362   2.7429 4.026299 7.640591 
1 1 1   18   16   20 o   92.927   2.4890   87.334   3.9528   88.760   8.0701   86.884   4.5339   93.021   4.3378   92.833   2.4420 0.1877441 4.977901 
1 1 1   18   16   21 o   23.610   5.8454   5.4959   3.1401   6.0504   6.0437   5.2909   3.6750   24.884   9.1911   22.336   7.2247 2.547630 11.69072 
1 1 1   18   16   22 o   29.211   5.3605   10.193   3.0674   7.2254   5.7450   11.376   3.6278   25.936   9.0219   32.486   5.7918 -6.549704 10.72096 
1 1 1   18   16   23 o   44.602   3.6071   19.367   3.0943   26.134   5.3532   15.972   3.7920   49.974   5.3560   39.230   4.8331 10.74468 7.214223 
1 1 1   18   16   24 o   21.630   5.0539   4.4902   3.2279  -5.3906   5.9906   8.5325   3.8317   15.619   7.3521   27.641   6.9363 -12.02194 10.10771 
1 1 1   18   16   25 o   23.523   5.8187   5.7753   3.1906   6.3090   5.7917   5.5428   3.8231   24.524   9.0050   22.523   7.3714 2.000753 11.63731 
1 1 1   18   16   26 o   36.458   5.0845   16.126   3.2983   12.116   5.9255   17.926   3.9702   31.590   8.9630   41.327   4.8034 -9.737165 10.16898 
1 1 1   18   16   27 o   17.973   5.4061  -1.4786   3.4111   5.7745   6.0162  -4.9149   4.1411   23.631   9.0602   12.315   5.9007 11.31621 10.81228 
1 1 1   18   16   28 o   33.748   6.1077   15.670   3.9993   8.2670   9.0075   17.488   4.4634   27.144   10.892   40.351   5.5307 -13.20674 12.21547 
1 1 1   18   16   29 o   37.819   7.6156   18.788   6.2284   27.808   9.6953   12.449   8.1272   45.327   10.828   30.312   10.712 15.01532 15.23129 
1 1 1   18   16   30 o   19.917   9.2268  -1.7354   8.7462  -1.7354   8.7462  ?   ?    19.917   9.2268  ?   ?       ?      ? 
1 1 1   18   16   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   16   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17    0 o   40.135   7.4996   23.927   4.3006   26.523   4.8075   13.529   9.6219   50.674   4.8246   29.597   14.202 0.000000 0.000000 
1 1 1   18   17    1 o  103.026   2.3891  107.770   4.4035  104.565   8.3022  109.024   5.1944  101.810   4.0773  104.243   2.4915 -2.433899 4.778274 
1 1 1   18   17    2 o   58.250   3.7189   32.015   4.1765   45.345   7.1189   25.020   5.1572   66.835   5.3257   49.665   5.1920 17.17072 7.437776 
1 1 1   18   17    3 o  170.227   2.3626  293.379   7.1896  287.308   13.604  295.732   8.4688  168.767   4.0306  171.688   2.4663 -2.921677 4.725276 
1 1 1   18   17    4 o  106.686   2.2215  115.117   4.3897  112.593   7.8168  116.280   5.3053  105.717   3.6970  107.655   2.4640 -1.937843 4.442906 
1 1 1   18   17    5 o  114.706   2.2726  133.460   4.5885  129.922   8.8840  134.748   5.3586  113.503   3.9136  115.909   2.3116 -2.406776 4.545247 
1 1 1   18   17    6 o   63.753   3.2709   41.591   3.8757   39.883   6.8159   42.407   4.7116   62.628   5.4416   64.878   3.6311 -2.249718 6.541824 
1 1 1   18   17    7 o   59.815   3.3012   35.177   3.3167   38.219   7.0606   34.316   3.7570   61.227   5.7659   58.402   3.2165 2.824760 6.602374 
1 1 1   18   17    8 o   75.556   4.0452   51.790   3.7997   67.030   12.198   50.152   3.9987   80.468   7.5793   70.645   2.8301 9.822960 8.090466 
1 1 1   18   17    9 o   43.011   4.4045   16.527   3.2388   23.980   7.1095   14.576   3.6382   48.127   7.3863   37.896   4.8002 10.23025 8.809052 
1 1 1   18   17   10 o   64.739   2.7798   44.771   3.2351   36.533   5.7500   48.586   3.9131   59.966   4.7944   69.513   2.8147 -9.546501 5.559566 
1 1 1   18   17   11 o   25.582   5.9252   6.0960   3.1824   8.5398   6.1729   5.2113   3.7141   28.592   9.3667   22.573   7.2592 6.019361 11.85035 
1 1 1   18   17   12 o   80.287   2.5908   64.973   3.5361   65.543   7.2696   64.797   4.0471   80.286   4.5273   80.287   2.5204 -0.1129150E-02 5.181567 
1 1 1   18   17   13 o   68.944   3.0064   49.701   3.3996   45.759   7.1677   50.845   3.8616   66.811   5.3642   71.077   2.7165 -4.265915 6.012784 
1 1 1   18   17   14 o   48.750   3.9605   24.792   3.1249   23.797   6.7631   25.062   3.5235   47.717   7.0866   49.783   3.5389 -2.065735 7.921076 
1 1 1   18   17   15 o  109.789   2.2025  120.585   4.1259  123.670   8.4749  119.627   4.7234  110.445   3.8367  109.134   2.1640 1.310989 4.404928 
1 1 1   18   17   16 o   33.657   5.3028   12.943   3.0099   10.525   6.4635   13.612   3.4011   30.821   9.5269   36.493   4.6600 -5.671616 10.60559 
1 1 1   18   17   17 o   57.139   3.3897   36.355   3.1906   28.126   6.3416   39.145   3.6919   52.006   6.0970   62.272   2.9643 -10.26654 6.779393 
1 1 1   18   17   18 o   43.705   4.4092   20.547   3.1126   19.531   6.4058   20.861   3.5612   42.140   7.8926   45.270   3.9333 -3.130352 8.818373 
1 1 1   18   17   19 o   34.051   6.0966   13.796   3.2850   10.382   9.0054   14.320   3.5281   30.824   11.238   37.279   4.7321 -6.454748 12.19321 
1 1 1   18   17   20 o   63.445   3.1590   41.568   3.4436   40.925   6.9054   41.781   3.9728   62.674   5.5090   64.215   3.0933 -1.541565 6.318029 
1 1 1   18   17   21 o   54.116   3.4370   29.334   3.3904   32.718   6.3856   28.006   4.0009   55.872   5.7146   52.361   3.8205 3.510689 6.874056 
1 1 1   18   17   22 o   55.516   3.5606   35.254   3.2850   25.930   6.3135   38.715   3.8468   49.298   6.4034   61.734   3.1156 -12.43601 7.121152 
1 1 1   18   17   23 o   63.103   3.1923   42.184   3.6254   38.457   6.6235   43.778   4.3319   60.603   5.4647   65.603   3.3016 -5.000618 6.384620 
1 1 1   18   17   24 o   32.047   5.3272   11.363   3.1051   12.414   5.8561   10.952   3.6623   32.445   8.8021   31.650   6.0032 0.7950459 10.65438 
1 1 1   18   17   25 o   50.203   3.7731   26.306   3.5091   27.737   6.3252   25.669   4.2177   50.659   6.2429   49.746   4.2392 0.9121094 7.546173 
1 1 1   18   17   26 o   24.545   5.5028   7.3328   3.3514   1.5264   6.1310   9.8070   4.0022   19.855   8.5418   29.234   6.9398 -9.379320 11.00558 
1 1 1   18   17   27 o   50.876   3.8248   25.151   3.6206   35.025   6.8075   21.257   4.2754   56.830   5.9894   44.923   4.7586 11.90725 7.649643 
1 1 1   18   17   28 o   37.003   8.1595   19.061   6.7947   14.613   9.1446   24.543   10.153   32.364   11.370   41.643   11.706 -9.278667 16.31898 
1 1 1   18   17   29 o   33.625   11.538   0.0000   0.0000  ?   ?    16.747   9.3681  ?   ?    33.625   11.538      ?      ? 
1 1 1   18   17   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   17   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18    0 o  168.854   2.7352  285.304   7.1031  284.469   7.8463  289.100   16.720  168.483   2.3295  169.225   4.9496 0.000000 0.000000 
1 1 1   18   18    1 o  108.543   1.9841  119.280   4.1752  114.418   6.7209  122.336   5.3279  106.664   3.1505  110.422   2.4125 -3.758324 3.968118 
1 1 1   18   18    2 o  189.568   1.8971  359.003   7.0915  371.673   11.075  350.200   9.2321  192.329   2.8793  186.808   2.4710 5.521454 3.794229 
1 1 1   18   18    3 o  152.916   2.0230  240.078   5.6011  222.678   10.231  247.525   6.6932  148.711   3.4400  157.121   2.1299 -8.410141 4.046024 
1 1 1   18   18    4 o   84.816   2.3067   72.179   3.7297   73.103   6.3310   71.687   4.6156   85.151   3.7175   84.481   2.7318 0.6697845 4.613309 
1 1 1   18   18    5 o   80.145   2.7281   63.574   4.0307   68.026   7.3955   61.693   4.8074   81.970   4.5111   78.320   3.0691 3.649818 5.456166 
1 1 1   18   18    6 o   38.933   4.8904   18.440   3.0952   11.182   5.9543   21.127   3.6232   32.128   8.9428   45.737   3.9609 -13.60924 9.780708 
1 1 1   18   18    7 o   19.525   5.5785   2.1688   2.9041   1.4477   6.3477   2.3597   3.2660   21.366   8.9169   17.683   6.7057 3.683289 11.15693 
1 1 1   18   18    8 o   86.134   2.4556   0.0000   0.0000  ?   ?    74.504   4.2303  ?   ?    86.134   2.4556      ?      ? 
1 1 1   18   18    9 o   47.142   3.8480   24.023   3.1002   20.094   5.9920   25.458   3.6227   44.071   6.7981   50.212   3.6074 -6.141338 7.695912 
1 1 1   18   18   10 o   82.422   3.1319   69.099   3.7233   68.852   9.4471   69.144   4.0512   81.889   5.7683   82.954   2.4418 -1.065437 6.263820 
1 1 1   18   18   11 o   68.058   3.0821   47.430   3.5666   46.374   7.2641   47.765   4.0941   67.263   5.3998   68.852   2.9731 -1.588547 6.164154 
1 1 1   18   18   12 o   34.163   6.4928   12.907   3.1810   10.198   10.601   13.175   3.3346   32.371   12.129   35.955   4.6372 -3.584129 12.98563 
1 1 1   18   18   13 f   37.817   4.9322   14.598   3.0550   16.335   6.5343   14.112   3.4560   38.431   8.7023   37.202   4.6448 1.228363 9.864321 
1 1 1   18   18   14 o  104.402   2.1718   0.0000   0.0000  ?   ?   109.493   4.5349  ?   ?   104.402   2.1718      ?      ? 
1 1 1   18   18   15 o   90.233   2.3604   82.865   3.6586   81.358   7.3569   83.361   4.2171   89.418   4.1138   91.049   2.3158 -1.631683 4.720852 
1 1 1   18   18   16 o   76.439   2.6704   59.277   3.5959   59.434   6.9942   59.220   4.1923   76.232   4.5875   76.646   2.7349 -0.4138565 5.340843 
1 1 1   18   18   17 o   88.995   2.3613   0.0000   0.0000  ?   ?    79.720   4.2029  ?   ?    88.995   2.3613      ?      ? 
1 1 1   18   18   18 o   36.403   5.0093   12.411   3.0699   19.384   6.5655   10.459   3.4729   41.609   8.1809   31.196   5.7833 10.41307 10.01866 
1 1 1   18   18   19 o   61.506   4.3776   37.346   3.6044   43.354   10.267   36.501   3.8493   63.021   8.1461   59.992   3.2082 3.028809 8.755132 
1 1 1   18   18   20 o   41.232   4.7142   19.783   3.0543   15.728   6.2627   21.048   3.4986   37.074   8.6047   45.390   3.8540 -8.315285 9.428370 
1 1 1   18   18   21 o   58.170   3.2429   36.209   3.2743   32.422   6.2924   37.615   3.8343   55.500   5.6688   60.839   3.1512 -5.339108 6.485782 
1 1 1   18   18   22 o   37.840   4.5985   14.932   2.9558   16.687   5.9243   14.351   3.4106   38.406   7.9785   37.274   4.5749 1.132008 9.197080 
1 1 1   18   18   23 o   55.337   3.5137   32.320   3.2853   31.158   6.6890   32.689   3.7715   54.045   6.1884   56.630   3.3300 -2.584915 7.027472 
1 1 1   18   18   24 o   28.576   5.2498   10.329   3.1568   4.7868   6.0192   12.431   3.7075   22.891   8.9980   34.261   5.4107 -11.36977 10.49952 
1 1 1   18   18   25 f   50.813   3.9988   30.246   3.4798   21.724   6.2923   34.001   4.1766   44.161   7.1242   57.464   3.6340 -13.30342 7.997546 
1 1 1   18   18   26 o   14.821   4.8156  -1.7666   3.0602  -4.6399   5.8974  -0.7079   3.5799   15.527   7.3047   14.114   6.2770 1.413408 9.631122 
1 1 1   18   18   27 o   48.494   6.6057   32.033   5.5614   36.548   6.6547   21.575   10.127   58.105   5.7264   38.883   11.906 19.22181 13.21141 
1 1 1   18   18   28 o   55.769   8.0150   0.0000   0.0000  ?   ?    36.775   8.9399  ?   ?    55.769   8.0150      ?      ? 
1 1 1   18   18   29 o   35.886   11.671   0.0000   0.0000  ?   ?    19.692   9.5834  ?   ?    35.886   11.671      ?      ? 
1 1 1   18   18   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   18   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   19    0 o   53.713   7.1170   35.628   5.1353   38.067   5.8399   27.309   10.785   60.902   4.8549   46.524   13.380 0.000000 0.000000 
1 1 1   18   19    1 o   22.076   5.7790   3.2362   3.4517   6.9648   5.5016   0.8158   4.4327   26.345   8.8427   17.807   7.4426 8.538065 11.55797 
1 1 1   18   19    2 o   66.719   2.7359   43.081   3.4305   50.398   6.1814   39.825   4.1239   70.552   4.3808   62.887   3.2788 7.664566 5.471881 
1 1 1   18   19    3 o   61.025   2.9039   36.321   3.4032   42.398   5.8462   33.207   4.1854   64.677   4.5196   57.373   3.6475 7.303669 5.807824 
1 1 1   18   19    4 o  140.745   1.9423  199.732   5.4156  194.325   8.1825  203.947   7.2243  138.991   2.9435  142.499   2.5349 -3.507324 3.884573 
1 1 1   18   19    5 o   80.188   2.6173   65.288   3.5856   64.203   7.2734   65.636   4.1211   79.544   4.5719   80.831   2.5492 -1.287262 5.234621 
1 1 1   18   19    6 o   67.267   2.9344   45.141   3.4218   47.199   6.8944   44.469   3.9416   68.063   5.0647   66.470   2.9649 1.592247 5.868720 
1 1 1   18   19    7 o   49.085   3.8237   25.328   3.1219   23.357   6.4483   25.931   3.5679   47.491   6.7890   50.680   3.5200 -3.189732 7.647331 
1 1 1   18   19    8 f   57.744   3.5883   37.002   3.3898   28.738   6.8179   39.716   3.9069   52.715   6.4667   62.773   3.1119 -10.05750 7.176548 
1 1 1   18   19    9 o   49.614   6.0310   25.917   3.4273   27.350   11.069   25.765   3.6045   48.744   11.522   50.484   3.5699 -1.740097 12.06202 
1 1 1   18   19   10 o   74.025   2.8530   56.738   3.4555   53.545   7.3610   57.641   3.9135   72.351   5.0870   75.698   2.5849 -3.346855 5.706057 
1 1 1   18   19   11 o   68.314   3.0545   46.911   3.5429   48.491   7.3328   46.429   4.0466   68.760   5.3322   67.868   2.9812 0.8920364 6.109037 
1 1 1   18   19   12 o   77.660   3.3372   63.241   3.6426   59.157   9.3660   63.969   3.9538   75.568   6.1971   79.752   2.4788 -4.183807 6.674469 
1 1 1   18   19   13 f   18.485   5.3679   1.9414   2.8550  -2.1816   6.5789   2.8980   3.1690   18.742   8.4172   18.227   6.6641 0.5148315 10.73589 
1 1 1   18   19   14 o   48.002   6.1826   30.295   3.4003   18.957   10.272   31.690   3.6035   40.015   11.939   55.989   3.2181 -15.97372 12.36525 
1 1 1   18   19   15 o   88.445   2.3233   78.179   3.6062   81.198   7.1215   77.138   4.1821   89.336   3.9858   87.555   2.3883 1.780479 4.646573 
1 1 1   18   19   16 o   78.671   2.5600   60.486   3.4273   67.516   7.2021   58.428   3.8969   81.205   4.4345   76.136   2.5591 5.068642 5.119965 
1 1 1   18   19   17 o   49.024   3.6003   24.898   2.9997   24.867   6.1233   24.908   3.4408   48.551   6.3060   49.496   3.4759 -0.9451561 7.200523 
1 1 1   18   19   18 o   83.345   2.7041   73.620   3.8888   65.222   7.5402   76.663   4.5390   79.539   4.7399   87.151   2.6041 -7.612015 5.408141 
1 1 1   18   19   19 o   24.764   6.5750   3.2932   3.0285   12.356   9.1453   2.1770   3.2097   32.505   11.376   17.023   6.5967 15.48185 13.14993 
1 1 1   18   19   20 o   47.084   3.7372   23.096   3.0364   23.336   6.0712   23.016   3.5064   46.721   6.4972   47.448   3.6950 -0.7264404 7.474461 
1 1 1   18   19   21 o   45.960   4.3222   23.467   3.2158   20.823   6.4535   24.341   3.7091   43.135   7.7636   48.786   3.8015 -5.650787 8.644309 
1 1 1   18   19   22 o   28.614   5.6508   9.6034   3.1945   8.0227   6.1698   10.182   3.7339   26.844   9.3484   30.384   6.3508 -3.539759 11.30153 
1 1 1   18   19   23 o   70.120   2.8722   50.544   3.6978   51.353   6.7290   50.195   4.4260   70.080   4.8010   70.160   3.1542 -0.8079529E-01 5.744401 
1 1 1   18   19   24 o   57.716   3.5597   36.040   3.5495   33.281   6.8980   37.034   4.1397   55.361   6.2300   60.071   3.4457 -4.709846 7.119338 
1 1 1   18   19   25 o   76.377   4.3195   59.833   5.9646   55.319   6.9711   72.166   11.524   72.459   4.8104   80.294   7.1759 -7.834663 8.639042 
1 1 1   18   19   26 o   85.000   4.5842   79.158   7.6948   76.334   10.055   83.149   11.954   83.749   6.0029   86.251   6.9300 -2.501389 9.168393 
1 1 1   18   19   27 o   44.158   7.9122   27.329   7.1089   32.070   9.9130   22.309   10.200   49.371   10.369   38.945   11.954 10.42568 15.82444 
1 1 1   18   19   28 o   43.084   11.346   0.0000   0.0000  ?   ?    26.821   9.9129  ?   ?    43.084   11.346      ?      ? 
1 1 1   18   19   29 f   28.871   10.522   0.0000   0.0000  ?   ?    11.831   7.8939  ?   ?    28.871   10.522      ?      ? 
1 1 1   18   19   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   19   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   19   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   20    0 o   70.630   4.1506   50.721   5.8210   50.721   5.8210   50.721   5.8210   70.630   4.1506   70.630   4.1506 0.000000 0.000000 
1 1 1   18   20    1 o  159.799   1.8803  256.854   5.9646  255.637   8.9891  257.811   7.9725  159.408   2.8195  160.190   2.4885 -0.7821198 3.760623 
1 1 1   18   20    2 o   87.199   2.2123   75.061   3.6841   81.755   6.3320   71.635   4.5297   89.993   3.5180   84.405   2.6833 5.587830 4.424547 
1 1 1   18   20    3 o  104.058   2.1731  109.607   4.4877  104.234   6.6784  114.030   6.0597  101.668   3.2844  106.449   2.8463 -4.781189 4.346149 
1 1 1   18   20    4 f  115.851   2.0334  133.958   4.6717  143.637   7.1764  126.839   6.1544  119.417   3.0048  112.285   2.7405 7.131721 4.066807 
1 1 1   18   20    5 o   31.611   5.1063   11.633   2.8745   8.0989   5.8044   12.781   3.3087   27.788   9.0828   35.433   4.6689 -7.645807 10.21254 
1 1 1   18   20    6 o  105.434   2.1821  112.987   3.9693  110.221   7.9228  113.914   4.5864  104.347   3.7964  106.521   2.1528 -2.173454 4.364299 
1 1 1   18   20    7 o   45.709   4.0179   21.504   3.0654   21.434   6.4250   21.525   3.4880   45.311   7.0899   46.108   3.7825 -0.7964783 8.035791 
1 1 1   18   20    8 o   82.769   2.5527   71.851   3.5704   64.461   7.1762   74.281   4.1160   79.571   4.5093   85.968   2.3939 -6.396751 5.105371 
1 1 1   18   20    9 o   30.354   6.2073   10.704   3.0860   3.5830   10.479   11.380   3.2292   27.325   11.434   33.383   4.8366 -6.057617 12.41470 
1 1 1   18   20   10 o   64.923   3.0385   41.435   3.4320   45.849   6.9656   40.020   3.9439   66.871   5.2082   62.974   3.1314 3.897175 6.077045 
1 1 1   18   20   11 o   31.597   5.2584   10.857   3.0425   10.797   5.6663   10.882   3.6064   31.202   8.7365   31.991   5.8545 -0.7894402 10.51674 
1 1 1   18   20   12 o   35.101   5.1518   13.996   2.9414   11.749   6.3659   14.606   3.3167   32.360   9.3253   37.842   4.3823 -5.481102 10.30367 
1 1 1   18   20   13 o   25.775   5.4615   7.5831   2.8169   4.2415   6.3595   8.3988   3.1419   23.555   9.2520   27.995   5.8063 -4.440491 10.92303 
1 1 1   18   20   14 o   38.494   4.9795   20.703   2.9965   8.1767   6.1241   24.645   3.4358   27.681   9.3296   49.307   3.4841 -21.62553 9.958957 
1 1 1   18   20   15 o   26.856   5.6650   7.6558   2.8183   7.7593   6.5163   7.6320   3.1258   27.187   9.5936   26.525   6.0276 0.6614094 11.32997 
1 1 1   18   20   16 o   47.149   6.0333   34.247   3.3828   13.380   9.6444   37.175   3.6123   33.701   11.693   60.596   2.9806 -26.89523 12.06655 
1 1 1   18   20   17 o   23.632   5.7169   5.5576   2.8773   5.8786   6.1507   5.4677   3.2554   24.776   9.2479   22.488   6.7236 2.288385 11.43376 
1 1 1   18   20   18 o   32.107   5.0346   12.400   2.8229   8.7854   5.7333   13.557   3.2433   27.932   9.0227   36.282   4.4696 -8.350296 10.06911 
1 1 1   18   20   19 o   70.270   4.0563   55.158   3.5733   47.733   10.157   56.207   3.8174   65.967   7.6983   74.573   2.5595 -8.606285 8.112625 
1 1 1   18   20   20 o   18.090   5.4065   0.9844   2.9612   2.4100   5.9317   0.5112   3.4175   20.925   8.6689   15.256   6.4632 5.669025 10.81308 
1 1 1   18   20   21 o   22.874   6.3556   4.3784   4.2783   5.6997   6.2014   3.1783   5.9100   24.267   9.2291   21.482   8.7406 2.784956 12.71122 
1 1 1   18   20   22 o   39.142   5.5445   18.699   4.2003   10.643   6.3115   25.103   5.6274   29.760   9.4522   48.524   5.7986 -18.76485 11.08906 
1 1 1   18   20   23 o   24.859   7.0788   5.4773   4.9235   4.5872   5.7640   7.8795   9.4690   22.330   8.7964   27.388   11.093 -5.057535 14.15764 
1 1 1   18   20   24 o   54.111   5.9988   34.061   6.4833   36.208   9.4569   32.156   8.9055   55.712   8.4872   52.509   8.4799 3.202961 11.99759 
1 1 1   18   20   25 o   29.979   7.7373   10.869   6.3888   5.0112   8.8923   17.118   9.1851   24.682   10.440   35.276   11.423 -10.59458 15.47465 
1 1 1   18   20   26 o   41.365   7.3326   22.700   6.1116   26.921   8.8261   18.812   8.4712   45.667   9.9403   37.063   10.782 8.604504 14.66529 
1 1 1   18   20   27 o   28.439   11.245   0.0000   0.0000  ?   ?    11.063   9.4534  ?   ?    28.439   11.245      ?      ? 
1 1 1   18   20   28 o   26.913   10.912   0.0000   0.0000  ?   ?    9.6804   9.1736  ?   ?    26.913   10.912      ?      ? 
1 1 1   18   20   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   20   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   20   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   20   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   21    0 o   27.059   10.259   10.210   5.1898   10.210   5.1898   10.210   5.1898   27.059   10.259   27.059   10.259 0.000000 0.000000 
1 1 1   18   21    1 o   16.283   4.9064   0.2259   2.8141  -0.9976   4.3665   1.0951   3.6803   15.897   7.0175   16.668   6.8588 -0.7707777 9.812712 
1 1 1   18   21    2 o  121.170   1.8690  146.160   4.3687  153.558   7.2816  141.999   5.4607  123.450   2.9492  118.890   2.2965 4.560455 3.737904 
1 1 1   18   21    3 o   18.114   5.3349   0.4689   3.2093   3.0774   5.0588  -1.2881   4.1517   21.014   8.2524   15.215   6.7634 5.798496 10.66989 
1 1 1   18   21    4 o   72.759   2.7621   57.578   3.4273   45.885   6.5624   61.963   4.0189   67.030   4.8952   78.489   2.5602 -11.45892 5.524246 
1 1 1   18   21    5 o   33.152   5.2362   11.891   2.9997   11.267   6.2068   12.081   3.4264   31.926   9.2106   34.378   4.9833 -2.451797 10.47233 
1 1 1   18   21    6 o   59.072   3.2028   36.371   3.2267   33.911   6.4581   37.190   3.7250   57.419   5.6237   60.726   3.0671 -3.307137 6.405699 
1 1 1   18   21    7 o  137.082   1.9484  187.231   4.6117  193.215   9.3268  185.295   5.3056  138.280   3.3724  135.885   1.9522 2.395050 3.896747 
1 1 1   18   21    8 o  102.299   2.1952  106.243   3.8769  104.346   7.7426  106.877   4.4789  101.449   3.8160  103.150   2.1711 -1.701363 4.390375 
1 1 1   18   21    9 o  130.184   3.0806  172.384   4.8817  173.011   15.104  172.311   5.1586  129.354   5.8382  131.014   1.9687 -1.660461 6.161222 
1 1 1   18   21   10 o  111.546   2.0755  123.160   4.0022  130.324   8.1260  120.867   4.5986  113.404   3.5828  109.688   2.0962 3.715034 4.150956 
1 1 1   18   21   11 o   43.072   4.4780   20.338   3.1880   18.079   6.2441   21.135   3.7076   40.574   7.9789   45.571   4.0680 -4.996288 8.956092 
1 1 1   18   21   12 o   59.237   2.9337   32.968   3.0082   41.527   6.3222   30.463   3.4202   63.575   4.9722   54.899   3.1150 8.676498 5.867352 
1 1 1   18   21   13 o   23.093   5.2596   5.9912   2.8716   0.7764   5.8938   7.6145   3.2883   19.726   8.4268   26.461   6.2963 -6.734472 10.51921 
1 1 1   18   21   14 o   43.450   3.8509   16.983   2.9954   26.152   6.1355   14.113   3.4322   49.870   6.1515   37.030   4.6344 12.84041 7.701837 
1 1 1   18   21   15 o   57.314   3.9433   32.151   3.2928   37.523   8.5193   31.208   3.5703   59.162   7.1999   55.466   3.2185 3.695942 7.886526 
1 1 1   18   21   16 o  102.812   2.3299  108.416   4.4615  104.130   7.8154  110.488   5.4340  101.000   3.8690  104.625   2.5969 -3.624954 4.659734 
1 1 1   18   21   17 o  136.004   2.1338  185.311   5.3426  193.465   9.7643  181.826   6.3828  137.753   3.5441  134.255   2.3771 3.498489 4.267508 
1 1 1   18   21   18 f   78.224   3.0011   66.010   4.3148   54.402   7.3739   72.054   5.3208   72.244   5.1034   84.204   3.1595 -11.95991 6.002279 
1 1 1   18   21   19 o   77.307   3.7248   65.232   3.8722   58.274   10.283   66.381   4.1799   73.562   6.9890   81.052   2.5785 -7.490036 7.449538 
1 1 1   18   21   20 o   67.906   2.9240   47.033   3.5964   48.546   6.7262   46.428   4.2558   68.252   4.9274   67.559   3.1497 0.6934052 5.848093 
1 1 1   18   21   21 o   14.978   4.9072  -2.4151   3.1058  -2.6821   6.0093  -2.3178   3.6279   16.976   7.7775   12.980   5.9860 3.996534 9.814390 
1 1 1   18   21   22 o   50.339   6.6176   33.392   5.4800   36.650   6.3861   24.293   10.673   58.663   5.4430   42.015   12.064 16.64801 13.23525 
1 1 1   18   21   23 o   36.241   10.624   17.219   8.1939   17.219   8.1939  ?   ?    36.241   10.624  ?   ?       ?      ? 
1 1 1   18   21   24 o   27.392   7.2525   6.2786   5.9788  -1.7020   7.9221   16.839   9.1130   19.719   8.9936   35.066   11.380 -15.34677 14.50495 
1 1 1   18   21   25 o   44.058   7.9580   26.768   7.0430   27.255   9.7256   26.231   10.213   44.906   10.919   43.210   11.580 1.696827 15.91605 
1 1 1   18   21   26 o   32.871   7.4612   13.662   6.4810   25.925   9.5542   3.2089   8.8208   42.965   11.056   22.778   10.022 20.18728 14.92232 
1 1 1   18   21   27 o   48.120   10.268   0.0000   0.0000  ?   ?    31.501   9.5905  ?   ?    48.120   10.268      ?      ? 
1 1 1   18   21   28 o   25.790   10.786   0.0000   0.0000  ?   ?    8.2560   9.3188  ?   ?    25.790   10.786      ?      ? 
1 1 1   18   21   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   21   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   21   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   22    0 o   8.4510   6.1190  -7.9339   4.9502  -7.9339   4.9502  -7.9339   4.9502   8.4510   6.1190   8.4510   6.1190 0.000000 0.000000 
1 1 1   18   22    1 o   60.450   2.8071   37.060   3.3891   37.282   4.9303   36.861   4.6663   60.600   4.0679   60.300   3.8692 0.2997398 5.614189 
1 1 1   18   22    2 o   22.725   5.6209   4.9257   3.2941   2.0247   5.1741   6.9031   4.2717   20.035   8.1695   25.416   7.7227 -5.380913 11.24189 
1 1 1   18   22    3 o   28.812   4.7298   9.8046   2.9125   3.3786   4.6872   13.846   3.7171   20.850   7.9962   36.774   5.0540 -15.92373 9.459532 
1 1 1   18   22    4 o   27.506   5.2179   5.4907   2.8001   15.233   5.8180   2.5537   3.1943   37.258   8.0367   17.754   6.6571 19.50354 10.43578 
1 1 1   18   22    5 o   79.723   2.4393   64.043   3.4462   64.837   6.6617   63.752   4.0270   79.848   4.1715   79.598   2.5296 0.2505722 4.878526 
1 1 1   18   22    6 o   45.527   3.5186   18.072   2.9090   29.802   5.8132   14.154   3.3599   53.810   5.4016   37.244   4.5106 16.56580 7.037233 
1 1 1   18   22    7 o   39.186   4.9260   19.147   2.9343   11.935   6.2164   21.214   3.3284   32.626   9.1558   45.747   3.6379 -13.12086 9.852073 
1 1 1   18   22    8 o   68.426   2.7658   47.056   3.1781   48.557   6.6796   46.616   3.6134   68.830   4.8522   68.022   2.6560 0.8074341 5.531579 
1 1 1   18   22    9 o   69.586   4.3706   51.289   3.5551   49.219   11.285   51.517   3.7458   67.662   8.3396   71.511   2.6191 -3.849159 8.741204 
1 1 1   18   22   10 o   81.710   2.3792   65.262   3.3473   72.300   6.9061   63.101   3.8268   84.242   4.0990   79.178   2.4166 5.064285 4.758312 
1 1 1   18   22   11 o   80.063   2.4112   64.251   3.4276   66.651   6.6435   63.381   4.0012   80.819   4.1101   79.308   2.5226 1.510994 4.822489 
1 1 1   18   22   12 o   26.142   5.3991   8.0354   2.8689   4.5473   6.1157   9.0195   3.2486   23.363   9.0951   28.922   5.8206 -5.559704 10.79813 
1 1 1   18   22   13 o   74.803   2.6457   57.005   3.5068   57.137   6.7540   56.956   4.1033   74.528   4.5312   75.079   2.7326 -0.5501862 5.291399 
1 1 1   18   22   14 o   33.756   5.1892   12.217   3.2217   13.860   5.7435   11.462   3.8917   34.971   8.3210   32.540   6.2027 2.431519 10.37847 
1 1 1   18   22   15 o   36.740   5.3333   16.995   3.5783   9.4726   6.3380   20.514   4.3354   28.948   9.4911   44.532   4.8678 -15.58358 10.66663 
1 1 1   18   22   16 o   28.232   5.5253   6.6223   2.8930   15.199   6.2284   4.2628   3.2667   36.189   8.6998   20.275   6.8140 15.91379 11.05062 
1 1 1   18   22   17 o   70.914   2.6847   52.149   3.3191   49.957   6.4722   52.931   3.8661   69.485   4.6573   72.342   2.6721 -2.856346 5.369396 
1 1 1   18   22   18 o   15.303   4.8752  -1.0071   2.9174  -4.2437   5.7683   0.1054   3.3818   15.871   7.4062   14.736   6.3417 1.134902 9.750382 
1 1 1   18   22   19 o   43.129   6.3909   23.094   4.3711   18.906   9.8204   24.129   4.8813   38.230   11.728   48.028   5.0818 -9.797531 12.78182 
1 1 1   18   22   20 o   25.861   6.8091   7.1168   5.0822   10.490   6.2531   0.5520   8.7231   29.525   9.4114   22.197   9.8429 7.328402 13.61827 
1 1 1   18   22   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   22   22 o   31.807   7.4274   12.810   6.3255   20.267   8.4218   3.1580   9.5813   39.511   10.482   24.102   10.525 15.40919 14.85477 
1 1 1   18   22   23 f   49.086   6.7803   28.593   6.4626   19.396   8.4064   41.883   10.105   38.367   10.607   59.805   8.4484 -21.43872 13.56060 
1 1 1   18   22   24 o   26.067   7.4946   7.3893   6.1713   9.3158   8.6643   5.4055   8.7923   27.546   10.805   24.588   10.389 2.957861 14.98928 
1 1 1   18   22   25 f   29.633   7.5786   11.992   6.0133   7.6821   8.7719   15.813   8.2595   25.827   10.602   33.440   10.832 -7.612959 15.15711 
1 1 1   18   22   26 o   23.854   7.1464   5.4478   6.0391   2.2258   8.7447   8.3855   8.3500   21.847   9.7606   25.861   10.441 -4.013988 14.29285 
1 1 1   18   22   27 o   19.811   9.2160   0.0000   0.0000  ?   ?   -1.6962   8.8437  ?   ?    19.811   9.2160      ?      ? 
1 1 1   18   22   28 o   29.343   10.556   0.0000   0.0000  ?   ?    12.535   7.9240  ?   ?    29.343   10.556      ?      ? 
1 1 1   18   22   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   22   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   23    0 o   49.665   6.6826   27.498   4.5441   27.193   5.0631   28.762   10.303   51.094   5.0445   48.236   12.377 0.000000 0.000000 
1 1 1   18   23    1 o   74.223   2.5627   56.543   3.7417   60.742   4.9862   51.131   5.6608   77.523   3.2160   70.923   3.9908 6.599541 5.125304 
1 1 1   18   23    2 o   21.920   5.5351   4.5038   3.0715   5.2753   4.4852   3.8225   4.2150   23.038   7.9757   20.802   7.6772 2.236052 11.07022 
1 1 1   18   23    3 o   85.653   2.1836   73.172   3.5432   76.988   6.1474   71.273   4.3358   87.175   3.5259   84.131   2.5769 3.044777 4.367172 
1 1 1   18   23    4 o   26.816   5.4123   7.6212   2.8156   8.1097   5.4305   7.4416   3.2927   27.412   8.7739   26.221   6.3395 1.191507 10.82458 
1 1 1   18   23    5 o   45.538   4.4328   24.841   3.0550   16.859   6.1983   27.403   3.5111   39.044   8.1985   52.031   3.3740 -12.98726 8.865605 
1 1 1   18   23    6 o   42.774   3.8418   17.588   2.8822   21.680   5.9022   16.307   3.3028   45.535   6.4810   40.013   4.1272 5.521809 7.683537 
1 1 1   18   23    7 o   43.164   3.7933   18.534   2.8396   20.661   5.7874   17.859   3.2588   44.418   6.5147   41.909   3.8880 2.509312 7.586677 
1 1 1   18   23    8 o   19.880   5.3870   1.4873   2.6677   6.9049   5.6521  -0.0655   3.0260   25.841   8.9526   13.918   5.9944 11.92360 10.77409 
1 1 1   18   23    9 o   48.564   6.1504   31.180   3.2582   19.996   10.298   32.424   3.4347   40.512   11.921   56.615   3.0334 -16.10243 12.30082 
1 1 1   18   23   10 o   39.418   4.5869   17.653   2.8540   14.865   5.9236   18.495   3.2570   36.251   8.3388   42.584   3.8242 -6.333458 9.173882 
1 1 1   18   23   11 o   66.713   2.7520   44.252   3.1272   47.778   6.5062   43.192   3.5661   68.044   4.7808   65.382   2.7271 2.662079 5.503953 
1 1 1   18   23   12 o   53.659   3.4743   30.623   3.2697   27.819   6.2133   31.697   3.8452   51.470   6.0358   55.847   3.4426 -4.376999 6.948584 
1 1 1   18   23   13 o   62.275   3.1141   39.908   3.7657   39.600   6.0822   40.099   4.7954   61.875   4.9149   62.675   3.8256 -0.8000107 6.228245 
1 1 1   18   23   14 o   49.923   3.7515   27.779   3.0732   22.741   6.2142   29.410   3.5359   46.069   6.7444   53.777   3.2875 -7.707222 7.502961 
1 1 1   18   23   15 o   81.661   2.4898   67.932   3.5382   68.225   7.0083   67.832   4.0989   81.378   4.3060   81.943   2.5010 -0.5654831 4.979672 
1 1 1   18   23   16 o   26.328   5.9590   7.6186   3.3817   7.7279   6.1495   7.5712   4.0488   26.646   9.3278   26.009   7.4183 0.6368866 11.91805 
1 1 1   18   23   17 o   94.682   2.6548   91.553   4.8939   92.534   7.8894   90.940   6.2394   94.849   4.1589   94.516   3.3007 0.3331146 5.309553 
1 1 1   18   23   18 o   25.509   6.4437   7.2128   3.8970   3.9780   8.5609   8.0583   4.3768   24.465   10.290   26.552   7.7586 -2.086992 12.88746 
1 1 1   18   23   19 o   69.609   4.5994   50.963   6.1118   47.111   7.4872   58.654   10.581   66.498   5.6296   72.720   7.2750 -6.221321 9.198792 
1 1 1   18   23   20 o   34.360   7.6048   15.679   6.0814   19.657   8.1716   10.741   9.1046   39.185   10.293   29.535   11.197 9.650301 15.20964 
1 1 1   18   23   21 o   57.111   7.8950   37.328   9.0179   37.328   9.0179  ?   ?    57.111   7.8950  ?   ?       ?      ? 
1 1 1   18   23   22 o   22.892   7.0377   2.2798   6.1519   5.5652   8.5213  -1.2965   8.8907   24.860   10.350   20.923   9.5386 3.937311 14.07534 
1 1 1   18   23   23 o   39.666   7.7022   22.106   6.6723   28.574   9.1542   14.775   9.7456   47.065   10.023   32.266   11.697 14.79990 15.40436 
1 1 1   18   23   24 o   25.729   10.688   0.0000   0.0000  ?   ?    7.4192   9.0553  ?   ?    25.729   10.688      ?      ? 
1 1 1   18   23   25 o   27.232   7.6538   9.7545   6.3441   6.6236   8.9325   12.941   9.0119   24.726   10.461   29.738   11.175 -5.012394 15.30756 
1 1 1   18   23   26 o   34.591   7.5247   17.233   6.4374   26.775   9.1942   8.0555   9.0162   43.574   10.630   25.608   10.653 17.96646 15.04940 
1 1 1   18   23   27 o   20.499   9.4192   0.0000   0.0000  ?   ?   -0.1455   8.8866  ?   ?    20.499   9.4192      ?      ? 
1 1 1   18   23   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   23   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   23   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   24    0 o   41.316   6.9909   17.513   4.4523   14.599   5.0787   27.188   9.2538   35.140   8.3304   47.491   11.229 0.000000 0.000000 
1 1 1   18   24    1 o   56.004   2.9131   32.058   3.2525   33.931   4.5209   30.048   4.6829   57.756   3.9138   54.252   4.3159 3.504040 5.826225 
1 1 1   18   24    2 o   23.023   4.7996   5.8435   2.6545   1.1927   4.3510   8.6009   3.3503   17.818   7.4058   28.228   6.1071 -10.40938 9.599112 
1 1 1   18   24    3 o   22.500   5.3278   5.0576   2.7491   5.8848   4.5295   4.5751   3.4592   23.850   8.0235   21.149   7.0118 2.700802 10.65559 
1 1 1   18   24    4 o   46.977   3.4129   20.431   2.9185   28.375   5.7331   17.653   3.3907   52.346   5.4762   41.608   4.0746 10.73788 6.825747 
1 1 1   18   24    5 o   45.929   3.5254   19.927   2.9046   26.014   5.7992   17.889   3.3559   49.976   5.8020   41.882   4.0063 8.094318 7.050771 
1 1 1   18   24    6 o   40.437   3.9138   15.732   2.8329   19.967   5.6437   14.306   3.2754   43.513   6.4850   37.360   4.3836 6.153187 7.827598 
1 1 1   18   24    7 o   43.065   3.6666   17.379   2.8486   23.727   5.6710   15.236   3.2943   47.572   5.9604   38.557   4.2720 9.014812 7.333268 
1 1 1   18   24    8 o   22.457   5.3299   5.4826   2.9311   1.0272   5.7270   7.0637   3.4117   19.573   8.3323   25.341   6.6486 -5.767813 10.65980 
1 1 1   18   24    9 o   55.648   4.5027   29.689   3.4378   37.176   9.6827   28.610   3.6774   58.247   8.3117   53.048   3.4661 5.199306 9.005435 
1 1 1   18   24   10 o   28.758   5.5247   7.8216   3.0013   13.435   5.8755   5.8397   3.4911   34.322   8.5751   23.195   6.9683 11.12669 11.04942 
1 1 1   18   24   11 o   73.230   2.7692   52.620   3.7999   61.110   6.8724   48.881   4.5604   77.080   4.4579   69.379   3.2866 7.701340 5.538484 
1 1 1   18   24   12 o   24.107   5.6410   3.7902   3.4102   12.206   5.9489  -0.3288   4.1619   32.394   8.9087   15.819   6.9223 16.57507 11.28199 
1 1 1   18   24   13 o   60.660   3.1261   39.468   3.2070   35.025   6.3877   40.966   3.7083   57.755   5.5299   63.564   2.9170 -5.808575 6.252103 
1 1 1   18   24   14 o   34.209   5.3665   13.094   3.4147   13.333   5.9292   12.976   4.1770   33.911   8.7001   34.506   6.2851 -0.5950203 10.73291 
1 1 1   18   24   15 o   43.753   4.8338   22.395   3.7577   15.630   6.0932   26.547   4.7735   36.875   8.4404   50.631   4.7139 -13.75623 9.667511 
1 1 1   18   24   16 o   28.990   5.5864   10.772   3.1419   3.9317   7.8849   12.063   3.4256   23.997   9.9715   33.983   5.0401 -9.986038 11.17286 
1 1 1   18   24   17 o   28.455   7.3599   8.7652   5.7763   13.764   8.1356   3.6836   8.2028   33.073   10.753   23.838   10.052 9.234562 14.71973 
1 1 1   18   24   18 o   27.439   6.9391   5.2907   5.9835   17.505   8.5504  -6.4305   8.3761   36.668   10.883   18.211   8.6117 18.45682 13.87812 
1 1 1   18   24   19 o   21.615   6.8543   0.1268   6.1339  -0.9144   9.1998   0.9602   8.2301   21.551   9.7922   21.679   9.5935 -0.1274357 13.70853 
1 1 1   18   24   20 o   27.911   7.7361   8.7592   6.3728   5.7727   8.8271   12.010   9.2101   25.310   10.536   30.512   11.331 -5.202337 15.47229 
1 1 1   18   24   21 o   36.519   10.944   17.996   8.6181   17.996   8.6181  ?   ?    36.519   10.944  ?   ?       ?      ? 
1 1 1   18   24   22 o   23.779   7.0292   3.6256   6.0601   10.024   8.3452  -3.5123   8.8146   28.045   10.694   19.513   9.1252 8.531548 14.05842 
1 1 1   18   24   23 o   32.748   7.8450   14.916   6.3003   9.9863   8.4650   21.038   9.4332   27.586   10.708   37.910   11.468 -10.32470 15.68999 
1 1 1   18   24   24 o   28.092   7.5958   10.769   6.1824   14.650   8.6081   6.6349   8.8849   31.480   11.035   24.705   10.441 6.774904 15.19162 
1 1 1   18   24   25 o   23.244   7.0821   4.6824   6.0750   7.5830   8.4652   1.6022   8.7232   25.120   10.378   21.367   9.6393 3.752808 14.16424 
1 1 1   18   24   26 o   19.294   6.4124  -4.1350   6.5713 -11.8705   10.009   1.7252   8.7118   17.255   8.4724   21.332   9.6277 -4.077497 12.82474 
1 1 1   18   24   27 o   27.270   10.927   0.0000   0.0000  ?   ?    10.707   9.0468  ?   ?    27.270   10.927      ?      ? 
1 1 1   18   24   28 o   21.805   9.4663   0.0000   0.0000  ?   ?    4.0744   7.6614  ?   ?    21.805   9.4663      ?      ? 
1 1 1   18   24   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   25    0 o   64.841   4.6709   45.796   5.2208   47.951   6.1350   40.138   9.9405   68.330   4.5299   61.352   8.1701 0.000000 0.000000 
1 1 1   18   25    1 o   49.636   5.4213   24.038   4.2979   22.008   4.7869   32.482   9.7615   46.061   5.1963   53.210   9.5162 -7.149139 10.84251 
1 1 1   18   25    2 o   44.594   3.5677   21.624   3.0061   14.877   4.4850   27.127   4.0507   37.654   5.9556   51.534   3.9301 -13.88004 7.135417 
1 1 1   18   25    3 o   12.639   4.2091  -5.2085   2.9922 -14.7799   5.4762  -1.1346   3.5727   11.293   5.6467   13.984   6.2434 -2.690394 8.418180 
1 1 1   18   25    4 o   47.794   3.5252   22.136   3.0934   27.527   5.8802   20.074   3.6374   51.303   5.7309   44.285   4.1068 7.017563 7.050415 
1 1 1   18   25    5 f   36.764   4.8139   14.386   3.0836   15.139   5.9311   14.107   3.6098   36.577   8.2967   36.952   4.8844 -0.3756943 9.627740 
1 1 1   18   25    6 o   59.318   3.1821   36.230   3.2379   36.024   6.5245   36.298   3.7295   58.787   5.5493   59.849   3.1158 -1.062057 6.364198 
1 1 1   18   25    7 o   81.245   2.4578   67.443   3.5670   66.330   6.7530   67.874   4.2008   80.473   4.1958   82.016   2.5610 -1.542999 4.915609 
1 1 1   18   25    8 o   24.251   5.5931   6.3060   2.8627   5.3139   5.9854   6.6002   3.2597   23.984   9.0829   24.518   6.5293 -0.5339394 11.18619 
1 1 1   18   25    9 o   63.710   4.0360   39.364   3.4897   47.260   9.8736   38.237   3.7305   66.012   7.4787   61.409   3.0375 4.603081 8.071950 
1 1 1   18   25   10 o   36.275   5.2114   16.237   3.4648   9.9638   5.9889   19.394   4.2479   29.345   9.1907   43.204   4.9160 -13.85913 10.42287 
1 1 1   18   25   11 o   37.427   4.5781   14.715   2.6947   16.023   5.9860   14.382   3.0178   37.423   8.2211   37.432   4.0310 -0.8640289E-02 9.156156 
1 1 1   18   25   12 o   63.387   2.9554   41.217   3.2137   41.414   6.4930   41.154   3.6984   63.046   5.1494   63.729   2.9017 -0.6826973 5.910710 
1 1 1   18   25   13 o   86.585   2.7661   77.226   4.7315   73.716   7.1780   79.923   6.2918   84.655   4.2396   88.514   3.5541 -3.859001 5.532226 
1 1 1   18   25   14 o   52.021   5.0478   33.330   3.4097   24.365   8.4172   35.090   3.7294   45.310   9.5833   58.731   3.1750 -13.42040 10.09555 
1 1 1   18   25   15 o   36.934   7.5311   17.176   5.8649   17.083   8.1167   17.277   8.4840   36.923   10.495   36.945   10.804 -0.2201080E-01 15.06210 
1 1 1   18   25   16 o   27.819   7.5148   8.7044   5.8300   8.3610   8.0426   9.0847   8.4631   27.418   10.486   28.221   10.767 -0.8033447 15.02968 
1 1 1   18   25   17 o   32.580   7.6393   13.761   5.9555   16.926   8.2268   10.276   8.6326   36.067   10.669   29.094   10.937 6.973171 15.27854 
1 1 1   18   25   18 f   35.179   7.4345   16.015   5.5336   15.581   7.0344   16.720   8.9626   35.146   9.6971   35.212   11.272 -0.6617737E-01 14.86908 
1 1 1   18   25   19 f   71.642   4.7396   56.551   6.7766   53.755   9.2229   59.830   9.9900   69.824   6.6044   73.459   6.7997 -3.635475 9.479139 
1 1 1   18   25   20 o   30.331   7.6466   11.975   5.8117   13.390   8.9569   10.946   7.6377   31.454   11.233   29.209   10.378 2.244812 15.29317 
1 1 1   18   25   21 o   47.034   7.2735   29.098   6.6538   29.810   9.3752   28.376   9.4450   47.831   10.112   46.237   10.457 1.593842 14.54691 
1 1 1   18   25   22 o   21.652   6.6625  -0.5931   6.0334   9.3351   8.5315 -10.5262   8.5336   26.966   10.677   16.339   7.9727 10.62737 13.32496 
1 1 1   18   25   23 o   19.293   6.3576  -2.4616   6.0449  -3.6787   8.4606  -1.1925   8.6397   18.634   8.7613   19.951   9.2149 -1.316767 12.71514 
1 1 1   18   25   24 o   36.236   7.5219   18.619   5.7571   21.725   8.9021   16.386   7.5480   38.456   11.010   34.016   10.252 4.440208 15.04372 
1 1 1   18   25   25 o   31.395   8.1312   15.080   6.6823   19.147   10.163   11.984   8.8689   34.254   11.992   28.537   10.985 5.717735 16.26239 
1 1 1   18   25   26 o   27.720   7.8934   11.349   6.8402   8.6962   10.393   13.376   9.0854   25.957   11.143   29.483   11.183 -3.526224 15.78671 
1 1 1   18   25   27 o   23.099   10.071   0.0000   0.0000  ?   ?    5.1904   8.7422  ?   ?    23.099   10.071      ?      ? 
1 1 1   18   25   28 o   36.737   10.516   0.0000   0.0000  ?   ?    21.357   8.1216  ?   ?    36.737   10.516      ?      ? 
1 1 1   18   26    0 o   21.119   8.0985   6.0959   4.4044   4.3073   5.2366   10.421   8.1429   17.143   9.8146   25.094   12.885 0.000000 0.000000 
1 1 1   18   26    1 o   89.016   2.5362   83.046   4.3478   92.095   5.6510   69.919   6.8063   95.385   2.9622   82.647   4.1177 12.73749 5.072475 
1 1 1   18   26    2 o   18.268   4.9185   1.0951   2.7239   5.8288   4.2966  -2.0862   3.5222   23.461   7.8145   13.074   5.9750 10.38711 9.837026 
1 1 1   18   26    3 o   26.881   5.6232   7.4593   3.0269   9.9787   5.5541   6.3949   3.6101   29.617   8.7674   24.145   7.0436 5.471983 11.24632 
1 1 1   18   26    4 o   44.127   3.7796   19.557   3.0844   22.236   5.6846   18.439   3.6719   45.890   6.1937   42.365   4.3336 3.524872 7.559254 
1 1 1   18   26    5 o   67.221   2.8523   47.092   3.3672   44.565   6.4704   48.030   3.9433   65.563   4.9345   68.879   2.8625 -3.316109 5.704681 
1 1 1   18   26    6 o   36.444   4.7113   14.284   2.9509   14.734   5.7616   14.124   3.4357   35.928   8.1964   36.959   4.6479 -1.031002 9.422546 
1 1 1   18   26    7 o   51.170   3.6126   28.930   3.0840   24.122   6.1319   30.558   3.5681   47.532   6.4504   54.809   3.2550 -7.277237 7.225116 
1 1 1   18   26    8 o   22.445   5.4257   5.4098   2.8392   3.3365   5.5258   6.1536   3.3095   21.294   8.5363   23.596   6.6996 -2.302681 10.85139 
1 1 1   18   26    9 o   20.923   5.1538   4.3862   3.1675 -12.0613   8.1585   7.3054   3.4371   16.184   7.8791   25.661   6.6458 -9.476957 10.30760 
1 1 1   18   26   10 o   36.620   5.4712   13.848   2.8253   16.529   7.6969   13.430   3.0373   37.091   10.104   36.150   4.2010 0.9415054 10.94239 
1 1 1   18   26   11 o   37.237   5.5524   12.320   3.4024   23.259   7.7494   9.7076   3.7869   44.851   8.9560   29.624   6.5655 15.22696 11.10476 
1 1 1   18   26   12 o   51.462   4.3164   24.652   4.0509   37.743   7.9996   20.138   4.6978   59.129   6.7645   43.794   5.3635 15.33499 8.632790 
1 1 1   18   26   13 o   26.573   7.1787   7.1781   5.5008   10.194   7.4813   3.6282   8.1161   29.345   10.287   23.801   10.016 5.544649 14.35731 
1 1 1   18   26   14 o   42.541   7.3093   22.606   6.0199   22.364   7.5954   23.017   9.8721   43.251   9.0709   41.832   11.464 1.418777 14.61860 
1 1 1   18   26   15 o   54.265   5.7480   33.688   6.2377   33.249   8.7476   34.141   8.8973   53.921   8.1115   54.610   8.1462 -0.6894798 11.49594 
1 1 1   18   26   16 o   27.414   7.4286   8.4584   5.8331   5.4061   8.2922   11.448   8.2070   24.769   10.255   30.059   10.750 -5.289255 14.85711 
1 1 1   18   26   17 o   32.465   7.4015   13.517   5.9276   19.543   8.2222   6.9951   8.5533   38.843   10.381   26.086   10.553 12.75784 14.80308 
1 1 1   18   26   18 o   24.168   10.209   0.0000   0.0000  ?   ?    4.6555   8.4854  ?   ?    24.168   10.209      ?      ? 
1 1 1   18   26   19 o   19.524   6.3956  -3.0427   6.0185  -4.8457   8.5674  -1.2861   8.4566   18.735   8.8111   20.312   9.2725 -1.576187 12.79117 
1 1 1   18   26   20 o   48.251   5.9378   27.077   5.5108   35.110   8.8192   21.931   7.0584   54.395   8.1067   42.107   8.6782 12.28767 11.87558 
1 1 1   18   26   21 o   25.268   7.0016   5.6413   5.7484  -2.0689   7.8710   14.454   8.4151   18.910   8.7576   31.625   10.927 -12.71466 14.00325 
1 1 1   18   26   22 o   27.832   7.7060   10.534   6.2388   13.653   9.3790   8.0580   8.3553   30.141   11.383   25.524   10.390 4.616718 15.41198 
1 1 1   18   26   23 o   27.414   7.5240   10.229   6.0889   6.5746   8.7254   13.698   8.5011   24.435   10.338   30.393   10.934 -5.957367 15.04793 
1 1 1   18   26   24 o   25.708   7.0874   6.4516   5.9633   16.149   8.6633  -2.2808   8.2208   32.545   11.096   18.871   8.8201 13.67364 14.17479 
1 1 1   18   26   25 o   21.516   6.8042   0.9313   6.4559  -7.4172   9.6895   7.5959   8.6574   18.165   8.7787   24.868   10.398 -6.703228 13.60837 
1 1 1   18   26   26 o   34.645   11.396   0.0000   0.0000  ?   ?    19.163   9.1374  ?   ?    34.645   11.396      ?      ? 
1 1 1   18   26   27 o   20.414   9.3315   0.0000   0.0000  ?   ?    2.3098   8.5962  ?   ?    20.414   9.3315      ?      ? 
1 1 1   18   27    0 o   53.667   4.6028   26.803   4.5064   21.534   5.2646   41.246   8.7162   45.570   5.7068   61.763   7.2234 0.000000 0.000000 
1 1 1   18   27    1 o   40.563   4.0966   17.374   3.3095   19.313   4.7178   15.495   4.6437   42.899   5.4988   38.227   6.0738 4.671486 8.193142 
1 1 1   18   27    2 o   34.011   5.0495   13.001   3.3764   15.443   4.6214   10.205   4.9449   38.172   6.0534   29.851   8.0838 8.320824 10.09907 
1 1 1   18   27    3 o   15.262   4.7835  -0.5591   2.7949  -3.4077   5.2018   0.5970   3.3138   15.388   7.1236   15.137   6.3862 0.2503920 9.567068 
1 1 1   18   27    4 o   56.192   3.1767   33.586   3.2721   29.947   5.7577   35.322   3.9767   53.489   5.3821   58.894   3.3761 -5.404560 6.353333 
1 1 1   18   27    5 o   40.042   4.1366   15.127   2.9800   21.267   5.9806   13.099   3.4370   44.546   6.7128   35.537   4.8359 9.009338 8.273262 
1 1 1   18   27    6 o   66.136   3.2443   43.847   3.3989   47.447   7.7933   43.002   3.7771   67.126   5.8050   65.147   2.8989 1.978928 6.488609 
1 1 1   18   27    7 o   39.310   5.3804   19.090   3.4358   13.428   7.0235   20.872   3.9394   33.610   9.8309   45.011   4.3761 -11.40117 10.76085 
1 1 1   18   27    8 o   76.837   3.0441   55.922   3.8005   69.630   8.7083   52.696   4.2239   81.582   5.3372   72.092   2.9295 9.489563 6.088290 
1 1 1   18   27    9 o   18.358   7.6338   0.0000   0.0000  ?   ?    1.5968   4.6264  ?   ?    18.358   7.6338      ?      ? 
1 1 1   18   27   10 o   76.922   3.3180   57.821   3.9145   67.637   9.5170   55.822   4.2946   79.695   5.9709   74.150   2.8959 5.544632 6.636095 
1 1 1   18   27   11 o   17.936   5.6055   0.2745   3.0994   1.0216   7.3730   0.1142   3.4158   21.164   9.2378   14.708   6.3522 6.456187 11.21099 
1 1 1   18   27   12 o   69.978   4.7278   52.985   6.5846   47.935   8.8104   59.374   9.9103   66.272   6.6472   73.684   6.7249 -7.412292 9.455595 
1 1 1   18   27   13 o   35.876   7.5725   16.716   5.8423   15.964   8.1017   17.531   8.4327   35.091   10.630   36.661   10.788 -1.570545 15.14506 
1 1 1   18   27   14 f   23.458   6.9202   3.5521   5.6335  -0.9783   8.0941   7.8084   7.8455   20.393   9.2377   26.523   10.306 -6.130684 13.84039 
1 1 1   18   27   15 o   59.430   5.4982   40.238   6.5324   41.700   9.3932   38.868   9.0906   60.485   7.7649   58.375   7.7864 2.109787 10.99641 
1 1 1   18   27   16 f   24.005   7.2407   4.1284   6.1504   5.3671   8.3593   2.6664   9.0815   24.663   10.259   23.348   10.221 1.315197 14.48149 
1 1 1   18   27   17 o   25.744   7.0478   6.4770   5.5684   12.306   7.9172   0.7705   7.8334   30.564   10.595   20.924   9.2969 9.639666 14.09554 
1 1 1   18   27   18 o   38.049   11.084   0.0000   0.0000  ?   ?    20.199   8.9455  ?   ?    38.049   11.084      ?      ? 
1 1 1   18   27   19 o   26.934   7.4233   8.9834   5.8754   5.9344   8.2244   12.161   8.3964   24.261   10.139   29.607   10.845 -5.345430 14.84654 
1 1 1   18   27   20 o   23.934   10.316   5.3589   8.9738   5.3589   8.9738  ?   ?    23.934   10.316  ?   ?       ?      ? 
1 1 1   18   27   21 o   18.673   6.1924  -3.1904   5.8800  -4.2790   8.4304  -2.1591   8.2053   18.312   8.6502   19.033   8.8633 -0.7211704 12.38484 
1 1 1   18   27   22 o   29.704   7.8400   13.072   6.2884   15.121   9.1018   11.200   8.6982   31.410   11.313   27.997   10.858 3.412870 15.67991 
1 1 1   18   27   23 o   22.836   6.9374   4.2627   5.8510   8.4765   8.4407   0.3651   8.1179   25.585   10.434   20.086   9.1457 5.498913 13.87474 
1 1 1   18   27   24 o   31.498   7.2190   14.635   5.6092   8.8905   8.3164   19.430   7.5974   25.797   10.418   37.199   9.9960 -11.40224 14.43798 
1 1 1   18   27   25 o   24.450   7.0746   4.4607   6.3386  -6.1386   8.8079   15.847   9.1289   17.628   8.4850   31.272   11.323 -13.64398 14.14922 
1 1 1   18   27   26 o   17.145   8.2747   0.0000   0.0000  ?   ?   -4.9836   8.5164  ?   ?    17.145   8.2747      ?      ? 
1 1 1   18   28    0 o   23.205   12.290   8.9747   7.5709   8.9747   7.5709   8.9747   7.5709   23.205   12.290   23.205   12.290 0.000000 0.000000 
1 1 1   18   28    1 o  115.359   2.2368  135.186   5.1600  137.779   7.3662  132.688   7.2303  116.446   3.1629  114.273   3.1636 2.172318 4.473536 
1 1 1   18   28    2 o   21.109   6.1471   2.6882   4.0843   2.6288   5.1507   2.7887   6.7032   20.139   8.1717   22.078   9.1853 -1.938822 12.29418 
1 1 1   18   28    3 o   68.828   2.6688   49.185   3.5476   45.525   5.6935   51.508   4.5357   66.478   4.2822   71.178   3.1862 -4.699966 5.337514 
1 1 1   18   28    4 o   34.163   5.4377   8.9413   3.2039   24.196   7.3227   5.3296   3.5631   46.140   8.2315   22.186   7.1076 23.95411 10.87546 
1 1 1   18   28    5 o   49.137   4.0750   25.348   3.4643   25.879   6.9044   25.170   4.0050   48.802   7.0739   49.473   4.0476 -0.6714020 8.150079 
1 1 1   18   28    6 o   34.104   5.6582   12.443   3.2773   15.198   7.0551   11.685   3.7008   35.440   9.6820   32.768   5.8584 2.671528 11.31646 
1 1 1   18   28    7 o   30.785   6.0773   10.459   3.2544   11.880   7.7614   10.156   3.5848   31.204   10.503   30.365   6.1175 0.8387585 12.15466 
1 1 1   18   28    8 o   71.643   3.4129   52.150   4.5534   57.947   8.2420   49.603   5.4627   73.903   5.5762   69.383   3.9366 4.519867 6.825779 
1 1 1   18   28    9 o   17.585   7.0745   0.0000   0.0000  ?   ?    2.1045   3.8142  ?   ?    17.585   7.0745      ?      ? 
1 1 1   18   28   10 o   37.479   7.0769   17.874   5.6118   23.041   7.8618   12.507   8.0130   43.562   9.2973   31.395   10.672 12.16759 14.15371 
1 1 1   18   28   11 o   34.938   10.511   15.819   7.9392   15.819   7.9392  ?   ?    34.938   10.511  ?   ?       ?      ? 
1 1 1   18   28   12 o   24.201   7.2257   3.7387   6.0726   0.2380   8.1436   8.1236   9.1142   21.131   9.4304   27.271   10.950 -6.140024 14.45147 
1 1 1   18   28   13 o   41.101   7.1671   21.571   5.8610   22.448   8.2376   20.671   8.3407   42.174   9.9210   40.028   10.346 2.145855 14.33423 
1 1 1   18   28   14 o   27.161   7.4520   8.4709   5.8088   7.0947   8.1977   9.8589   8.2323   25.936   10.397   28.386   10.678 -2.449905 14.90409 
1 1 1   18   28   15 o   48.043   6.4535   28.333   5.9706   28.769   8.3552   27.877   8.5352   48.618   8.9261   47.468   9.3228 1.150410 12.90699 
1 1 1   18   28   16 o   28.570   7.4318   10.134   5.6097   13.969   8.5445   7.2295   7.4369   31.817   11.009   25.323   9.9865 6.494484 14.86353 
1 1 1   18   28   17 o   34.728   7.3554   16.532   5.7066   21.227   8.1424   12.000   8.0002   39.797   10.187   29.659   10.613 10.13858 14.71087 
1 1 1   18   28   18 o   31.953   10.644   0.0000   0.0000  ?   ?    14.529   7.9710  ?   ?    31.953   10.644      ?      ? 
1 1 1   18   28   19 o   29.478   7.6878   12.577   6.1207   9.6206   8.9565   15.168   8.3838   26.872   10.828   32.085   10.916 -5.213196 15.37559 
1 1 1   18   28   20 o   29.471   10.823   12.658   8.3659   12.658   8.3659  ?   ?    29.471   10.823  ?   ?       ?      ? 
1 1 1   18   28   21 o   19.249   6.3677  -2.7009   6.1191  -0.0315   8.8965  -5.0976   8.4298   20.589   9.4455   17.909   8.5423 2.679928 12.73532 
1 1 1   18   28   22 o   20.891   6.6668   1.3719   5.9546   3.3311   8.4644  -0.5478   8.3784   21.991   9.7309   19.791   9.1155 2.200884 13.33351 
1 1 1   18   28   23 f   23.063   7.1059   4.6927   6.2668   1.5990   9.1778   7.3951   8.5777   21.440   9.7521   24.686   10.338 -3.245533 14.21174 
1 1 1   18   28   24 o   26.176   7.2146   8.2778   6.1310   17.217   8.7699  -0.2679   8.5744   32.615   11.164   19.738   9.1408 12.87642 14.42910 
1 1 1   18   28   25 o   23.483   7.1809   7.7619   6.3297   3.8830   8.9435   11.655   8.9596   21.067   9.5942   25.898   10.687 -4.831261 14.36170 
1 1 1   18   29    0 o   14.701   9.8522  -0.9024   7.8082  -0.9024   7.8082  -0.9024   7.8082   14.701   9.8522   14.701   9.8522 0.000000 0.000000 
1 1 1   18   29    1 o   41.446   4.5536   18.741   3.6232   14.761   4.9887   23.185   5.2709   36.175   7.1497   46.718   5.6412 -10.54318 9.107230 
1 1 1   18   29    2 o   51.741   4.1857   28.254   4.2556   26.713   5.4713   30.614   6.7709   50.236   5.4456   53.247   6.3580 -3.011444 8.371331 
1 1 1   18   29    3 o   42.738   3.8038   18.066   3.1350   26.618   5.1961   13.171   3.9311   50.267   5.1685   35.210   5.5823 15.05670 7.607601 
1 1 1   18   29    4 o   76.306   2.9233   59.397   3.8925   62.037   7.7349   58.501   4.5044   76.804   5.0355   75.807   2.9709 0.9965286 5.846602 
1 1 1   18   29    5 o   22.872   5.9527   3.7443   3.1551   9.8812   6.6602   1.9686   3.5826   28.669   9.7294   17.074   6.8615 11.59573 11.90549 
1 1 1   18   29    6 o   52.960   3.9000   26.531   3.4356   36.421   7.7389   24.103   3.8341   57.633   6.7140   48.287   3.9701 9.345818 7.800009 
1 1 1   18   29    7 o   16.999   5.3423   0.0500   3.3284  -4.0422   7.0238   1.2350   3.7797   17.527   8.1768   16.470   6.8775 1.057537 10.68456 
1 1 1   18   29    8 o   29.430   7.4498   10.303   5.6823   6.6194   7.7164   14.667   8.3989   25.458   10.130   33.402   10.926 -7.944019 14.89955 
1 1 1   18   29    9 o   41.677   10.764   0.0000   0.0000  ?   ?    22.712   9.0322  ?   ?    41.677   10.764      ?      ? 
1 1 1   18   29   10 o   21.233   6.5313   1.0299   5.2878  -2.1666   7.2933   4.5722   7.6776   18.798   8.5939   23.668   9.8375 -4.869835 13.06256 
1 1 1   18   29   11 o   30.255   10.675   11.740   8.0675   11.740   8.0675  ?   ?    30.255   10.675  ?   ?       ?      ? 
1 1 1   18   29   12 o   27.276   6.7562   6.0481   5.7485   17.551   8.0596  -5.8637   8.2016   36.515   10.483   18.037   8.5257 18.47799 13.51237 
1 1 1   18   29   13 o   42.869   7.4079   24.194   6.2948   24.742   8.6282   23.571   9.2039   43.864   10.046   41.874   10.889 1.989849 14.81579 
1 1 1   18   29   14 o   23.100   6.8010   4.0961   5.3186   0.7681   7.3213   7.8149   7.7392   20.268   8.9986   25.932   10.200 -5.663912 13.60192 
1 1 1   18   29   15 o   45.025   7.1224   26.699   6.2524   26.601   8.8662   26.797   8.8184   44.886   10.118   45.163   10.027 -0.2776909 14.24484 
1 1 1   18   29   16 o   24.757   7.0341   6.6679   5.5826   2.2227   8.2672   10.394   7.5690   21.664   9.5974   27.850   10.286 -6.186279 14.06810 
1 1 1   18   29   17 o   32.345   7.4905   14.389   5.6950   20.509   8.7581   9.9059   7.4961   37.539   10.977   27.151   10.195 10.38840 14.98091 
1 1 1   18   29   18 o   21.695   9.4074   0.0000   0.0000  ?   ?    3.4630   7.5489  ?   ?    21.695   9.4074      ?      ? 
1 1 1   18   29   19 o   22.166   6.8358   2.6571   6.0297  -3.1745   8.7461   7.9394   8.3240   19.027   8.9355   25.306   10.348 -6.278774 13.67168 
1 1 1   18   29   20 o   17.447   8.4187  -7.2340   8.8038  -7.2340   8.8038  ?   ?    17.447   8.4187  ?   ?       ?      ? 
1 1 1   18   29   21 o   19.438   6.3523  -1.1312   5.8473   0.7442   8.3604  -2.9271   8.1811   20.420   9.2933   18.456   8.6626 1.964415 12.70459 
1 1 1   18   29   22 o   21.595   6.7781   3.0272   5.8539   3.0730   8.5690   2.9872   8.0159   21.792   9.7009   21.399   9.4689 0.3932590 13.55612 
1 1 1   18   29   23 o   26.521   7.4755   10.512   6.4294   4.1582   9.5528   15.775   8.6931   22.258   10.062   30.784   11.059 -8.525797 14.95091 
1 1 1   18   30    0 o   31.330   12.809   15.477   7.8679   15.477   7.8679   15.477   7.8679   31.330   12.809   31.330   12.809 0.000000 0.000000 
1 1 1   18   30    1 o   54.772   3.5622   31.871   3.8044   23.629   5.2665   40.865   5.5018   46.970   5.6062   62.574   4.3962 -15.60406 7.124330 
1 1 1   18   30    2 o   71.461   3.7022   54.495   5.2608   50.502   7.6478   58.082   7.2480   68.691   5.5668   74.231   4.8821 -5.539764 7.404335 
1 1 1   18   30    3 o   65.236   3.3051   43.985   3.7120   46.054   7.5098   43.315   4.2701   65.451   5.7370   65.020   3.2837 0.4313736 6.610251 
1 1 1   18   30    4 o   97.464   2.6849   93.190   4.3495  107.367   9.4911   89.421   4.8935  101.094   4.6942   93.834   2.6076 7.260422 5.369816 
1 1 1   18   30    5 o   52.386   7.4688   30.974   7.8252   30.974   7.8252  ?   ?    52.386   7.4688  ?   ?       ?      ? 
1 1 1   18   30    6 o   67.295   4.3884   49.424   5.8376   40.848   8.1493   58.462   8.3662   60.828   6.6986   73.761   5.6712 -12.93285 8.776834 
1 1 1   18   30    7 o   27.641   6.6638   7.8517   5.2845   16.138   7.2802  -1.3776   7.6830   35.604   9.8813   19.679   8.9433 15.92506 13.32757 
1 1 1   18   30    8 o   32.030   7.4037   13.402   5.4591   13.982   7.1036   12.566   8.5316   33.056   9.9419   31.004   10.974 2.051653 14.80747 
1 1 1   18   30    9 o   40.438   10.399   0.0000   0.0000  ?   ?    21.304   8.4557  ?   ?    40.438   10.399      ?      ? 
1 1 1   18   30   10 o   28.416   7.4465   10.057   5.6392   8.6460   7.7177   11.673   8.2598   26.934   10.280   29.899   10.776 -2.965786 14.89309 
1 1 1   18   30   11 o   32.220   10.601   14.010   7.9074   14.010   7.9074  ?   ?    32.220   10.601  ?   ?       ?      ? 
1 1 1   18   30   12 o   26.641   7.1415   8.3678   5.2849   11.743   7.9559   5.7027   7.0702   29.588   10.584   23.694   9.5904 5.894892 14.28301 
1 1 1   18   30   13 o   23.439   6.7493   3.8595   5.5651   10.832   7.6829  -3.8368   8.0720   28.482   10.380   18.397   8.6296 10.08482 13.49869 
1 1 1   18   30   14 o   25.781   6.9479   6.3707   5.3396   15.017   8.3064   0.2820   6.9706   32.278   10.865   19.284   8.6622 12.99439 13.89576 
1 1 1   18   30   15 o   57.191   5.8634   39.837   6.3856   50.187   9.3198   30.679   8.7668   65.714   7.0912   48.668   9.3398 17.04541 11.72677 
1 1 1   18   30   16 o   25.781   7.0753   7.2864   5.4395   14.165   8.3810   2.2799   7.1500   30.966   10.885   20.595   9.0422 10.37089 14.15065 
1 1 1   18   30   17 o   57.873   5.5583   40.194   6.4069   45.327   9.4002   35.741   8.7556   61.591   7.6311   54.156   8.0837 7.435425 11.11669 
1 1 1   18   30   18 o   19.894   9.2035   0.0000   0.0000  ?   ?   -1.0206   8.6638  ?   ?    19.894   9.2035      ?      ? 
1 1 1   18   30   19 o   23.871   6.7713   3.9538   5.6698   14.101   8.2349  -5.1915   7.8179   30.598   10.786   17.145   8.1891 13.45355 13.54256 
1 1 1   18   30   20 o   26.420   7.4049   9.3532   5.8170   12.341   8.7993   7.0337   7.7526   28.643   10.964   24.198   9.9556 4.445240 14.80979 
1 1 1   18   30   21 o   34.734   7.3788   16.498   6.2896   31.192   9.8469   6.3718   8.1745   45.953   10.871   23.516   9.9809 22.43737 14.75767 
1 1 1   18   30   22 o   25.810   7.5605   10.645   6.4043   13.828   9.4302   7.9208   8.7250   27.877   11.162   23.742   10.201 4.135015 15.12098 
1 1 1   18   31    0 o   64.696   5.9808   44.635   7.6149   44.635   7.6149   44.635   7.6149   64.696   5.9808   64.696   5.9808 0.000000 0.000000 
1 1 1   18   31    1 o   29.045   6.2274   10.541   3.9745   8.3431   6.5894   11.798   4.9830   26.574   9.6199   31.517   7.9107 -4.943808 12.45480 
1 1 1   18   31    2 o   73.437   3.6813   57.162   5.3906   60.559   8.0088   54.348   7.2889   75.328   5.3160   71.545   5.0939 3.783104 7.362550 
1 1 1   18   31    3 o   20.147   6.2177   0.3365   4.8940  -3.6349   6.9096   4.3343   6.9326   17.464   8.1327   22.831   9.4074 -5.367575 12.43544 
1 1 1   18   31    4 o   16.364   5.4731  -6.9731   4.9218  -1.1020   6.8537 -13.2249   7.0725   18.790   8.5067   13.937   6.8887 4.852777 10.94617 
1 1 1   18   31    5 o   33.113   6.1698   12.116   5.2189   0.2524   7.1384   25.738   7.6492   19.934   8.8646   46.292   8.5840 -26.35809 12.33958 
1 1 1   18   31    6 o   41.015   6.7004   21.206   5.4641   27.071   7.8982   15.822   7.5672   47.341   8.6645   34.688   10.223 12.65223 13.40073 
1 1 1   18   31    7 f   38.784   6.9199   19.644   5.4179   22.170   7.3660   16.667   7.9970   42.360   8.9691   35.209   10.540 7.151161 13.83986 
1 1 1   18   31    8 o   22.384   6.7312   3.4399   5.2813   5.5392   7.7199   1.5931   7.2410   24.024   9.9173   20.745   9.1039 3.278166 13.46231 
1 1 1   18   31    9 o   25.490   9.7147   0.0000   0.0000  ?   ?    7.7316   6.8829  ?   ?    25.490   9.7147      ?      ? 
1 1 1   18   31   10 o   17.308   5.7839  -4.7090   5.2691  -3.8688   7.2756  -5.6356   7.6411   17.482   8.1990   17.134   8.1604 0.3478603 11.56784 
1 1 1   18   31   11 o   50.818   8.1225   31.002   8.2555   31.002   8.2555  ?   ?    50.818   8.1225  ?   ?       ?      ? 
1 1 1   18   31   12 o   20.634   6.4026   2.1021   5.0150   3.0366   7.6760   1.4061   6.6243   21.634   9.4345   19.634   8.6582 2.000437 12.80522 
1 1 1   18   31   13 o   27.722   7.2547   9.4216   5.7770   16.859   8.4570   2.9151   7.9102   33.806   10.962   21.639   9.5056 12.16679 14.50947 
1 1 1   18   31   14 o   36.802   6.8702   19.607   5.8032   9.4645   8.6807   27.803   7.8032   26.642   10.691   46.962   8.6308 -20.31974 13.74036 
1 1 1   18   31   15 o   19.951   6.4363  -0.0188   5.7127  -1.2670   8.4532   1.0304   7.7504   19.651   9.0912   20.251   9.1134 -0.5995045 12.87257 
1 1 1   18   31   16 o   34.311   7.4302   17.292   5.6427   15.456   8.6137   18.673   7.4683   31.925   11.053   36.696   9.9333 -4.770140 14.86042 
1 1 1   18   31   17 o   21.645   6.8536   2.2310   6.1875   5.0665   8.7106  -0.6570   8.7908   23.204   10.084   20.087   9.2842 3.116890 13.70711 
1 1 1   18   31   18 o   26.055   6.9368   7.4577   5.9278  -3.4339   8.7999   16.505   8.0205   18.822   8.8747   33.288   10.664 -14.46589 13.87350 
1 1 1   18   31   19 o   46.913   7.0281   30.074   6.3550   33.098   9.6417   27.751   8.4505   48.650   10.232   45.177   9.6371 3.472942 14.05620 
1 1 1   18   31   20 o   22.638   7.1550   5.0829   6.6188   4.3554   9.7786   5.6979   8.9916   22.406   10.152   22.869   10.086 -0.4625511 14.31000 
1 1 1   18   32    0 o   21.278   11.351   7.9837   6.4935   7.9837   6.4935   7.9837   6.4935   21.278   11.351   21.278   11.351 0.000000 0.000000 
1 1 1   18   32    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   32    2 f   19.686   8.8800  -0.2430   7.4020  -0.2430   7.4020  ?   ?    19.686   8.8800  ?   ?       ?      ? 
1 1 1   18   32    3 o   50.957   5.5322   30.531   5.4166   36.797   7.8066   24.713   7.5217   57.073   6.8391   44.840   8.6977 12.23344 11.06449 
1 1 1   18   32    4 o   24.843   6.6821   5.7308   5.2444   12.715   7.2490  -1.9395   7.5965   30.792   10.150   18.895   8.6933 11.89757 13.36420 
1 1 1   18   32    5 o   46.606   5.9914   26.777   5.3409   19.351   7.5509   34.213   7.5553   38.332   9.8085   54.880   6.8835 -16.54804 11.98288 
1 1 1   18   32    6 o   61.548   4.6613   42.809   5.7128   41.283   8.3546   44.149   7.8291   60.131   6.9470   62.966   6.2169 -2.835773 9.322622 
1 1 1   18   32    7 o   62.781   4.5502   44.369   5.7079   45.463   7.9842   43.226   8.1632   63.759   6.2613   61.804   6.6041 1.955074 9.100453 
1 1 1   18   32    8 o   33.784   6.7835   15.703   5.0588   10.658   7.5243   19.863   6.8338   28.061   10.268   39.507   8.8675 -11.44589 13.56692 
1 1 1   18   32    9 o   16.415   7.7157   0.0000   0.0000  ?   ?   -3.8740   6.5517  ?   ?    16.415   7.7157      ?      ? 
1 1 1   18   32   10 o   20.264   6.3827   1.3680   5.2259   2.4092   7.4742   0.3720   7.3098   20.982   9.2283   19.545   8.8201 1.436995 12.76545 
1 1 1   18   32   11 o   29.659   10.560   12.637   7.9112   12.637   7.9112  ?   ?    29.659   10.560  ?   ?       ?      ? 
1 1 1   18   32   12 o   23.373   6.8460   5.8720   5.2037   4.9157   8.2771   6.4970   6.6914   23.098   9.9305   23.649   9.4263 -0.5509338 13.69195 
1 1 1   18   32   13 o   22.072   6.7932   3.4502   5.7286   0.4020   8.3895   6.1130   7.8412   20.424   9.2989   23.721   9.9058 -3.297503 13.58649 
1 1 1   18   32   14 o   21.199   6.5933   2.8126   5.4139   1.2190   8.3910   3.9491   7.0861   20.793   9.4130   21.604   9.2349 -0.8117447 13.18664 
1 1 1   18   32   15 o   40.790   6.4131   21.473   5.9212   7.7526   7.8767   39.300   8.9787   24.835   10.096   56.744   7.9116 -31.90923 12.82626 
1 1 1   18   32   16 o   17.880   6.0162  -5.1017   5.9606  -1.7258   8.2119  -8.8608   8.6655   19.045   8.8679   16.714   8.1325 2.330751 12.03233 
1 1 1   18   32   17 o   55.272   5.9919   33.040   5.9035   18.089   7.1337   65.528   10.516   36.071   9.6832   74.473   7.0602 -38.40223 11.98374 
1 1 1   18   32   18 o   24.485   6.9765   6.6320   5.9848  -2.1963   8.6908   14.594   8.2536   18.819   8.8574   30.152   10.781 -11.33283 13.95298 
1 1 1   18   32   19 o   36.147   11.662   23.823   9.5807   23.823   9.5807  ?   ?    36.147   11.662  ?   ?       ?      ? 
1 1 1   18   33    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   33    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   33    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   33    3 o   41.286   9.9049   22.947   8.0861   22.947   8.0861  ?   ?    41.286   9.9049  ?   ?       ?      ? 
1 1 1   18   33    4 o   69.128   6.2336   53.758   8.6184   53.758   8.6184  ?   ?    69.128   6.2336  ?   ?       ?      ? 
1 1 1   18   33    5 o   30.484   10.517   13.292   7.7932   13.292   7.7932  ?   ?    30.484   10.517  ?   ?       ?      ? 
1 1 1   18   33    6 o   60.071   4.7897   41.378   5.7340   43.048   8.5273   40.000   7.7471   60.907   7.0003   59.235   6.5393 1.672253 9.579472 
1 1 1   18   33    7 o   21.152   6.4331   3.0222   5.0536  -0.2272   7.7047   5.4757   6.6950   19.549   8.9033   22.756   9.2883 -3.207224 12.86627 
1 1 1   18   33    8 f   26.830   6.8376   9.6449   4.8475   6.7161   7.3040   11.950   6.4804   24.057   9.7435   29.603   9.5956 -5.546049 13.67522 
1 1 1   18   33    9 o   24.242   9.4208   0.0000   0.0000  ?   ?    7.1796   6.5556  ?   ?    24.242   9.4208      ?      ? 
1 1 1   18   33   10 o   17.828   5.9141  -3.2906   5.3531  -2.0070   7.6476  -4.5237   7.4955   18.499   8.5920   17.157   8.1291 1.341290 11.82810 
1 1 1   18   33   11 o   56.753   7.5203   38.451   8.5359   38.451   8.5359  ?   ?    56.753   7.5203  ?   ?       ?      ? 
1 1 1   18   33   12 o   16.792   5.6701  -5.6616   5.3334  -2.6732   7.6997  -8.4179   7.3948   18.129   8.4903   15.455   7.5176 2.673577 11.34017 
1 1 1   18   33   13 o   38.110   7.3780   20.860   5.8955   25.901   8.6026   16.395   8.0955   43.118   10.135   33.103   10.724 10.01453 14.75605 
1 1 1   18   33   14 f   20.927   6.4125   2.7572   5.1577  -1.4191   7.7834   6.0270   6.8869   18.792   8.7051   23.062   9.4181 -4.270365 12.82495 
1 1 1   18   33   15 o   19.073   6.1545  -0.7760   5.4105  -5.9819   8.0823   3.4513   7.2831   17.012   8.1738   21.135   9.2034 -4.122154 12.30907 
1 1 1   18   33   16 o   25.966   7.2877   8.9032   6.1215   1.9972   8.4962   16.358   8.8274   20.627   9.3826   31.305   11.154 -10.67771 14.57544 
1 1 1   18   33   17 o   32.467   10.795   0.0000   0.0000  ?   ?    18.070   8.1991  ?   ?    32.467   10.795      ?      ? 
1 1 1   18   34    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   34    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   34    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   34    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   34    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   34    5 o   52.631   8.1906   33.965   8.6216   33.965   8.6216  ?   ?    52.631   8.1906  ?   ?       ?      ? 
1 1 1   18   34    6 o   41.589   9.7793   23.438   8.0066   23.438   8.0066  ?   ?    41.589   9.7793  ?   ?       ?      ? 
1 1 1   18   34    7 o   82.197   5.8597   75.522   9.6330   75.522   9.6330  ?   ?    82.197   5.8597  ?   ?       ?      ? 
1 1 1   18   34    8 o   26.744   6.9261   8.0154   5.0640   16.560   8.1618   2.6672   6.4572   33.341   10.765   20.146   8.7177 13.19408 13.85216 
1 1 1   18   34    9 o   48.980   8.7317   0.0000   0.0000  ?   ?    30.719   8.2462  ?   ?    48.980   8.7317      ?      ? 
1 1 1   18   34   10 o   23.742   7.0077   6.0226   5.5635   9.2674   8.3086   3.3851   7.4908   26.113   10.468   21.371   9.3197 4.742762 14.01541 
1 1 1   18   34   11 o   30.485   10.516   13.761   7.7917   13.761   7.7917  ?   ?    30.485   10.516  ?   ?       ?      ? 
1 1 1   18   34   12 o   25.992   7.2611   9.1802   5.6228   11.135   8.0186   7.2891   7.8865   27.644   10.500   24.339   10.032 3.304771 14.52227 
1 1 1   18   34   13 o   24.398   7.0591   7.1999   5.6116   11.727   8.2661   3.3302   7.6426   27.697   10.620   21.100   9.3030 6.596703 14.11823 
1 1 1   18   34   14 f   16.991   5.6798  -2.9850   5.1430  -6.1776   8.0693  -0.8008   6.6743   16.501   7.9808   17.481   8.0836 -0.9802780 11.35951 
1 1 1   18   35    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35    8 o   49.171   9.1957   31.808   8.7080   31.808   8.7080  ?   ?    49.171   9.1957  ?   ?       ?      ? 
1 1 1   18   35    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   35   10 o   22.191   9.5622   5.0589   7.7072   5.0589   7.7072  ?   ?    22.191   9.5622  ?   ?       ?      ? 
1 1 1   18   35   11 o   64.172   4.7385   49.030   6.0601   54.829   8.9146   44.047   8.2630   67.893   6.5652   60.451   6.8345 7.442196 9.476927 
1 1 1   18   35   12 o   25.149   6.9662   8.9859   5.6691   1.6605   7.9580   16.534   8.0779   19.426   8.9208   30.873   10.702 -11.44698 13.93243 
1 1 1   18   36    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   36    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0    1 o  204.149   2.4494  418.262   9.9934  425.245   14.125  411.265   14.140  205.863   3.4329  202.435   3.4949 0.000000 0.000000 
1 1 1   19    0    2 o   81.683   3.3796   67.740   5.4806   67.560   7.8237   67.913   7.6796   81.562   4.8314   81.804   4.7269 0.000000 0.000000 
1 1 1   19    0    3 o   48.191   5.5280   24.917   4.9714   25.130   7.1634   24.719   6.9048   48.282   7.9884   48.101   7.6433 0.000000 0.000000 
1 1 1   19    0    4 o   80.902   3.4153   66.487   5.4843   66.666   7.8298   66.313   7.6841   81.000   4.8698   80.804   4.7897 0.000000 0.000000 
1 1 1   19    0    5 o  129.583   2.6882  168.833   6.9434  181.619   9.9428  156.663   9.7006  134.401   3.7052  124.765   3.8959 0.000000 0.000000 
1 1 1   19    0    6 o  142.042   2.6184  202.705   7.4249  209.392   10.640  196.359   10.366  144.330   3.6913  139.753   3.7145 0.000000 0.000000 
1 1 1   19    0    7 o   91.531   4.2422   84.859   7.0234   83.835   8.3590   87.316   12.952   90.980   4.6191   92.082   7.1169 0.000000 0.000000 
1 1 1   19    0    8 o   92.282   4.1565   89.259   6.6678   92.064   7.8346   81.891   12.699   95.488   4.1189   89.076   7.2208 0.000000 0.000000 
1 1 1   19    0    9 f   16.506   7.5809   0.5952   5.6229   2.3237   6.7011  -3.5170   10.336   16.571   10.312   16.440   11.115 0.000000 0.000000 
1 1 1   19    0   10 o  104.037   4.0118  109.943   7.9753  110.538   13.232  109.604   9.9949  104.019   6.4107  104.055   4.8249 0.000000 0.000000 
1 1 1   19    0   11 f   29.447   10.041   13.200   6.6292   13.417   11.391   13.088   8.1517   29.272   15.193   29.623   13.134 0.000000 0.000000 
1 1 1   19    0   12 o  269.806   4.0175  731.615   21.668  731.615   21.668  731.615   21.668  269.806   4.0175  269.806   4.0175 0.000000 0.000000 
1 1 1   19    0   13 o   64.032   5.5971   41.396   6.8323   47.609   11.793   38.258   8.3823   67.854   8.6307   60.209   7.1290 0.000000 0.000000 
1 1 1   19    0   14 o  184.365   3.1875  347.740   11.441  317.241   17.860  368.965   14.899  177.209   5.0482  191.522   3.8932 0.000000 0.000000 
1 1 1   19    0   15 o   63.285   5.4411   39.620   6.6001   52.282   11.155   32.800   8.1867   70.191   8.1321   56.378   7.2313 0.000000 0.000000 
1 1 1   19    0   16 o   78.935   3.4806   63.315   5.4335   70.547   7.9638   57.017   7.4321   83.215   4.8188   74.656   5.0238 0.000000 0.000000 
1 1 1   19    0   17 o   51.189   5.0106   27.210   4.9921   25.114   6.6212   29.972   7.5993   48.767   7.0192   53.610   7.1522 0.000000 0.000000 
1 1 1   19    0   18 o   71.723   6.4320   61.381   6.6758   66.800   7.7004   44.985   13.394   80.900   4.7942   62.546   11.937 0.000000 0.000000 
1 1 1   19    0   19 o   31.571   7.1427   13.037   4.6296   21.384   6.8886   6.1606   6.2522   43.050   9.0954   20.091   11.016 0.000000 0.000000 
1 1 1   19    0   20 o  109.680   2.8209  121.012   6.1494  112.426   8.2950  131.488   9.1626  105.384   3.9477  113.975   4.0306 0.000000 0.000000 
1 1 1   19    0   21 o   55.180   4.5816   31.979   4.9824   27.952   6.9845   36.151   7.1097   51.783   6.7548   58.576   6.1916 0.000000 0.000000 
1 1 1   19    0   22 o  107.493   2.7716  117.161   5.9405  116.645   8.3271  117.697   8.4773  107.261   3.8929  107.725   3.9462 0.000000 0.000000 
1 1 1   19    0   23 o   74.553   3.5059   57.141   5.1596   50.762   7.1396   64.114   7.4648   70.064   5.1506   79.041   4.7579 0.000000 0.000000 
1 1 1   19    0   24 o   29.174   7.8953   12.355   4.5027   9.5347   6.3190   15.264   6.4177   24.447   11.534   33.900   10.785 0.000000 0.000000 
1 1 1   19    0   25 o   38.416   7.3327   23.124   5.5644   8.6788   9.2538   31.305   6.9641   22.958   13.082   53.874   6.6285 0.000000 0.000000 
1 1 1   19    0   26 o   14.765   6.6472  -1.1906   5.0640 -15.0457   8.9877   5.2538   6.1296   10.974   7.9968   18.556   10.620 0.000000 0.000000 
1 1 1   19    0   27 o   16.904   7.7212   0.4172   5.8929   6.4238   9.2129  -3.7421   7.6664   20.667   12.477   13.140   9.0997 0.000000 0.000000 
1 1 1   19    0   28 o   14.319   6.8635  -2.7382   5.6559   2.2373   8.2156  -7.2208   7.7981   16.817   10.854   11.821   8.4041 0.000000 0.000000 
1 1 1   19    0   29 o   43.144   8.0790   25.156   6.1590   18.030   8.9019   31.698   8.5303   33.598   13.605   52.689   8.7169 0.000000 0.000000 
1 1 1   19    0   30 o   29.731   9.5082   15.345   6.3378   11.805   9.1807   18.568   8.7601   25.172   13.477   34.290   13.416 0.000000 0.000000 
1 1 1   19    0   31 o   53.934   6.9882   35.483   6.6253   28.947   9.3915   41.958   9.3477   47.071   11.529   60.797   7.9004 0.000000 0.000000 
1 1 1   19    0   32 o   15.933   7.4337   0.8412   5.9224   4.8728   8.7399  -2.5817   8.0531   18.300   11.541   13.567   9.3723 0.000000 0.000000 
1 1 1   19    0   33 o   24.870   12.947   11.942   8.2903   11.942   8.2903   11.942   8.2903   24.870   12.947   24.870   12.947 0.000000 0.000000 
1 1 1   19    0   34 o   17.698   7.8039   3.3132   6.0101   9.1578   8.2374  -3.3395   8.7884   21.651   12.340   13.746   9.5561 0.000000 0.000000 
1 1 1   19    0   35 o   44.092   8.2267   26.562   6.2726   22.510   8.5287   31.337   9.2576   38.961   12.458   49.222   10.748 0.000000 0.000000 
1 1 1   19    0   36 o   16.665   7.4521   0.6698   5.7793  -8.2193   7.8401   11.248   8.5527   10.912   7.8842   22.417   12.648 0.000000 0.000000 
1 1 1   19    1    0 o   58.237   4.3672   34.623   5.0298   34.623   5.0298   34.623   5.0298   58.237   4.3672   58.237   4.3672 0.000000 0.000000 
1 1 1   19    1    1 o   58.903   3.0149   34.926   3.5333   39.986   5.1102   30.293   4.8907   63.006   4.0553   54.799   4.4624 8.207462 6.029782 
1 1 1   19    1    2 o  130.759   1.8880  171.519   4.9376  171.087   6.9779  171.952   6.9876  130.594   2.6716  130.924   2.6686 -0.3303833 3.776091 
1 1 1   19    1    3 o   16.763   5.0426  -1.9402   3.3151   2.9842   4.6460  -7.0484   4.7319   20.640   7.9494   12.885   6.2061 7.755503 10.08511 
1 1 1   19    1    4 o   61.041   3.3469   38.360   3.9803   41.557   5.2171   33.906   6.1569   64.224   4.0616   57.858   5.3207 6.366325 6.693779 
1 1 1   19    1    5 o  126.867   2.0383  160.382   5.1130  154.113   6.6861  169.211   7.9351  123.933   2.6975  129.800   3.0566 -5.867004 4.076681 
1 1 1   19    1    6 o   56.002   3.5118   32.422   3.7925   34.770   4.8737   28.818   6.0382   58.727   4.1495   53.278   5.6667 5.449249 7.023547 
1 1 1   19    1    7 o   31.624   5.8632   10.103   3.7162   7.7242   4.7179   13.991   6.0320   27.160   8.0888   36.087   8.4899 -8.926924 11.72633 
1 1 1   19    1    8 o   52.462   3.6144   27.092   3.7313   21.588   4.8644   34.960   5.8158   46.149   5.2704   58.775   4.9476 -12.62591 7.228778 
1 1 1   19    1    9 o  117.134   1.9009  137.692   4.4478  137.826   6.4527  137.571   6.1392  117.178   2.7534  117.090   2.6216 0.8788300E-01 3.801783 
1 1 1   19    1   10 o   26.632   5.8947   7.3189   3.4703   7.1436   5.2655   7.4536   4.6143   26.569   8.6509   26.695   8.0096 -0.1261845 11.78943 
1 1 1   19    1   11 o  116.113   2.2471  135.996   5.1739  139.376   6.9309  131.741   7.7759  117.792   2.9420  114.435   3.3975 3.357483 4.494264 
1 1 1   19    1   12 o  131.509   2.1066  173.463   5.4948  171.382   7.2951  176.191   8.3538  130.637   2.7921  132.380   3.1552 -1.743103 4.213235 
1 1 1   19    1   13 o   85.306   2.7216   74.223   4.5762   67.438   6.8901   79.577   6.1214   81.707   4.2164   88.905   3.4426 -7.198723 5.443298 
1 1 1   19    1   14 o  164.547   1.8519  271.883   6.0942  273.914   8.6652  269.896   8.5727  165.154   2.6234  163.940   2.6146 1.213654 3.703792 
1 1 1   19    1   15 o  103.950   2.2923  108.537   4.7389  111.504   7.1293  106.189   6.3430  105.185   3.3889  102.715   3.0877 2.470154 4.584578 
1 1 1   19    1   16 o  117.059   3.3023  138.175   7.7313  138.175   7.7313  ?   ?   117.059   3.3023  ?   ?       ?      ? 
1 1 1   19    1   17 o   99.587   2.3582   99.092   4.5952   95.376   5.8677  104.986   7.3895   97.283   3.0158  101.891   3.6262 -4.608566 4.716359 
1 1 1   19    1   18 o   63.992   3.1261   41.430   3.9588   40.101   5.1982   43.267   6.1086   62.845   4.1357   65.139   4.6890 -2.293812 6.252229 
1 1 1   19    1   19 o   67.548   3.0176   45.988   4.0052   44.199   5.1586   48.703   6.3553   66.003   3.9078   69.094   4.5991 -3.090912 6.035124 
1 1 1   19    1   20 o  105.872   2.0405  113.068   4.3205  111.963   6.1069  114.176   6.1134  105.350   2.8984  106.394   2.8730 -1.044144 4.081048 
1 1 1   19    1   21 o   73.875   2.4998   55.319   3.6927   56.882   5.2666   53.808   5.1790   74.907   3.5154   72.844   3.5549 2.063530 4.999517 
1 1 1   19    1   22 o   89.890   2.2291   82.179   3.9904   89.339   5.5841   74.708   5.7044   93.972   2.9712   85.809   3.3239 8.163483 4.458267 
1 1 1   19    1   23 o   90.041   2.2060   82.135   3.9720   80.181   5.5615   84.169   5.6746   88.945   3.1263   91.136   3.1133 -2.190315 4.412085 
1 1 1   19    1   24 o   37.093   4.9572   15.543   3.5137   18.933   4.7444   11.426   5.2291   42.531   5.5775   31.656   8.1967 10.87560 9.914351 
1 1 1   19    1   25 o   40.939   4.7179   18.168   3.7607   16.148   5.2529   20.292   5.3864   38.152   7.1484   43.727   6.1592 -5.575001 9.435867 
1 1 1   19    1   26 o   90.258   2.5396   83.183   4.5809   79.106   6.4452   87.344   6.5120   87.986   3.6626   92.530   3.5189 -4.544136 5.079107 
1 1 1   19    1   27 o   15.044   4.9978  -6.9853   4.0392  -0.4023   5.7932 -13.2131   5.6348   18.200   8.0523   11.888   5.9224 6.312037 9.995677 
1 1 1   19    1   28 o   51.378   4.5028   28.986   4.5640   33.637   6.4056   24.190   6.5045   56.009   5.7183   46.747   6.9571 9.262119 9.005625 
1 1 1   19    1   29 o   20.212   6.0096   2.2128   4.1586   3.8414   5.9832   0.6909   5.7840   21.666   8.8016   18.759   8.1850 2.906965 12.01923 
1 1 1   19    1   30 o   18.738   5.7869   0.1723   4.1819  -2.5087   5.7099   3.2741   6.1417   16.342   7.5265   21.134   8.7923 -4.791796 11.57382 
1 1 1   19    1   31 o   26.204   7.0040   8.0788   4.7941   6.8625   5.8569   10.548   8.3453   24.202   9.0262   28.205   10.712 -4.003857 14.00804 
1 1 1   19    1   32 o   25.765   6.8812   6.3181   4.8511   1.8427   5.9282   15.389   8.4399   19.212   8.3337   32.318   10.952 -13.10599 13.76248 
1 1 1   19    1   33 o   17.079   5.5207  -1.2542   4.2396  -2.6282   6.1632  -0.0201   5.8412   16.485   7.6784   17.673   7.9343 -1.187931 11.04133 
1 1 1   19    1   34 o   27.680   6.1348   9.3503   3.9942   5.0276   5.2509   15.286   6.1530   21.400   8.4066   33.961   8.9371 -12.56113 12.26956 
1 1 1   19    1   35 o   27.270   9.2472   0.0000   0.0000  ?   ?    10.174   6.0164  ?   ?    27.270   9.2472      ?      ? 
1 1 1   19    2    0 o   10.643   7.3196  -2.7385   4.8208  -2.7385   4.8208  -2.7385   4.8208   10.643   7.3196   10.643   7.3196 0.000000 0.000000 
1 1 1   19    2    1 o  139.404   1.8478  194.915   5.1508  189.999   7.2565  199.907   7.3125  137.628   2.6363  141.179   2.5898 -3.550659 3.695537 
1 1 1   19    2    2 o   37.952   4.8818   14.647   3.6000   12.368   4.7360   17.767   5.5406   34.162   7.1612   41.743   6.6366 -7.580349 9.763534 
1 1 1   19    2    3 o   59.767   3.3435   35.329   3.9391   31.916   5.0744   40.505   6.2483   56.237   4.5117   63.297   4.9358 -7.059879 6.687070 
1 1 1   19    2    4 o   69.209   2.9678   48.052   4.0417   47.023   5.2394   49.565   6.3514   68.344   3.8331   70.074   4.5320 -1.729576 5.935613 
1 1 1   19    2    5 o   62.689   2.8861   39.622   3.5958   45.637   5.1727   33.997   5.0021   67.324   3.8417   58.055   4.3081 9.268215 5.772169 
1 1 1   19    2    6 o  127.228   1.9136  162.243   4.8651  158.006   6.7153  166.924   7.0579  125.486   2.6757  128.969   2.7363 -3.482872 3.827118 
1 1 1   19    2    7 o  100.298   2.0988  101.204   4.2027  105.915   5.8721   96.256   6.0177  102.711   2.8586   97.886   3.0738 4.825378 4.197594 
1 1 1   19    2    8 o  146.976   1.8176  216.792   5.3382  218.454   7.4124  215.002   7.6942  147.572   2.5115  146.380   2.6281 1.191986 3.635177 
1 1 1   19    2    9 o   76.976   2.6027   59.840   3.9220   58.728   6.1866   60.587   5.0713   76.321   4.0530   77.631   3.2663 -1.309593 5.205317 
1 1 1   19    2   10 o   86.924   2.4995   75.925   4.2064   76.494   6.8824   75.586   5.3146   87.115   3.9502   86.733   3.0638 0.3823318 4.999067 
1 1 1   19    2   11 o   72.717   2.7046   53.216   3.9229   54.180   5.7852   52.395   5.3375   73.309   3.9458   72.126   3.7001 1.182564 5.409272 
1 1 1   19    2   12 o  100.055   2.2027  100.640   4.4078  100.700   6.2218  100.580   6.2454  100.086   3.1082  100.024   3.1220 0.6186676E-01 4.405409 
1 1 1   19    2   13 o   25.295   6.1532   6.1946   3.8414   4.0402   5.9149   7.7661   5.0517   23.334   8.9732   27.255   8.4219 -3.921070 12.30640 
1 1 1   19    2   14 o  109.238   2.1618  120.213   4.7114  110.425   6.6598  130.019   6.6660  104.755   3.1788  113.722   2.9308 -8.967682 4.323678 
1 1 1   19    2   15 o   88.490   2.8004   78.917   4.7316   79.945   8.0016   78.365   5.8674   88.793   4.5058   88.188   3.3266 0.6045227 5.600772 
1 1 1   19    2   16 o   64.685   3.1114   41.754   3.8918   45.250   6.4880   39.789   4.8640   66.657   4.8667   62.713   3.8780 3.944832 6.222844 
1 1 1   19    2   17 o  136.407   1.8439  187.157   5.0268  196.747   7.1549  177.809   7.0638  139.873   2.5577  132.941   2.6567 6.931198 3.687798 
1 1 1   19    2   18 o  104.125   2.2357  108.609   4.5816  105.163   5.9294  113.714   7.2177  102.163   2.9019  106.086   3.4018 -3.923386 4.471385 
1 1 1   19    2   19 o  117.071   1.9569  137.924   4.5774  129.613   6.3723  146.785   6.5796  113.418   2.8092  120.724   2.7251 -7.306313 3.913785 
1 1 1   19    2   20 o   93.018   2.4731   87.079   4.4579   85.416   5.6222   89.895   7.3158   91.969   3.0566   94.066   3.8887 -2.097282 4.946144 
1 1 1   19    2   21 o   83.473   2.7612   70.809   4.5889   70.244   6.1927   71.496   6.8339   83.168   3.7230   83.777   4.0786 -0.6094666 5.522304 
1 1 1   19    2   22 o   38.604   4.6798   16.027   3.5084   16.438   4.7368   15.528   5.2219   39.606   5.9800   37.603   7.2002 2.002052 9.359638 
1 1 1   19    2   23 o   49.891   3.3686   25.725   3.3353   29.725   4.7685   21.895   4.6668   53.798   4.4318   45.983   5.0744 7.814529 6.737274 
1 1 1   19    2   24 o   18.962   5.5362   1.7404   3.3945   1.0945   4.5281   2.5690   5.1290   17.803   7.4857   20.121   8.1584 -2.317793 11.07231 
1 1 1   19    2   25 o   15.090   4.9373  -5.0121   3.6906  -9.8799   5.1786   0.0116   5.2609   12.259   6.0387   17.921   7.8129 -5.661709 9.874572 
1 1 1   19    2   26 f   50.217   3.7939   26.259   3.7805   22.070   5.1592   31.116   5.5558   45.800   5.6323   54.634   5.0846 -8.833637 7.587827 
1 1 1   19    2   27 o   22.757   6.0705   5.0953   3.7706   4.6605   5.6341   5.4480   5.0746   22.506   8.7362   23.008   8.4310 -0.5023479 12.14093 
1 1 1   19    2   28 o   41.289   5.4844   19.352   4.3744   10.235   5.8283   31.113   6.6197   29.026   9.0618   53.552   6.1806 -24.52579 10.96882 
1 1 1   19    2   29 o   25.703   6.4271   7.6879   4.1361   8.2241   5.6947   7.0892   6.0174   26.340   8.9965   25.065   9.1812 1.275684 12.85425 
1 1 1   19    2   30 o   32.268   7.1250   12.555   4.9682   9.4197   6.1515   18.435   8.4252   27.574   9.3504   36.961   10.753 -9.386917 14.24998 
1 1 1   19    2   31 f   18.695   5.7930   0.9894   4.1412   0.6141   5.9588   1.3400   5.7593   18.539   8.1888   18.852   8.1963 -0.3128777 11.58600 
1 1 1   19    2   32 o   21.872   6.2044   4.9282   4.1282   4.4210   5.6586   5.5052   6.0360   21.229   8.5851   22.516   8.9597 -1.287275 12.40885 
1 1 1   19    2   33 o   19.741   6.0000   2.3139   4.3193   3.9845   6.1027   0.6372   6.1141   21.048   8.7608   18.434   8.2006 2.613445 12.00010 
1 1 1   19    2   34 o   19.039   5.8670   0.0983   4.7426  -9.1079   7.6657   5.8074   6.0366   15.521   7.5706   22.558   8.9652 -7.036952 11.73408 
1 1 1   19    2   35 o   33.486   6.4628   15.208   4.4431   14.732   6.1154   15.741   6.4664   33.048   9.0077   33.923   9.2700 -0.8749046 12.92563 
1 1 1   19    3    0 o   55.031   5.6556   31.442   6.1065   31.442   6.1065   31.442   6.1065   55.031   5.6556   55.031   5.6556 0.000000 0.000000 
1 1 1   19    3    1 o   79.320   2.6757   62.890   4.1893   60.775   5.4584   65.920   6.5349   77.744   3.5105   80.896   4.0390 -3.152046 5.351407 
1 1 1   19    3    2 o  103.537   2.2501  108.204   4.6108  111.618   6.1516  103.827   6.9653  105.447   2.9169  101.627   3.4269 3.820496 4.500228 
1 1 1   19    3    3 o   24.269   5.8084   5.6812   3.3645   5.0521   4.7333   6.3237   4.7834   23.366   8.1832   25.171   8.2453 -1.805216 11.61683 
1 1 1   19    3    4 o  101.952   2.0684  104.112   4.2125   97.968   5.8051  110.945   6.1223   98.781   2.9384  105.124   2.9120 -6.342743 4.136855 
1 1 1   19    3    5 o  121.758   1.9530  148.550   4.7510  158.138   6.8613  139.719   6.5851  125.531   2.7329  117.986   2.7906 7.545792 3.905939 
1 1 1   19    3    6 o  131.033   1.8760  172.289   4.9159  174.376   6.9474  170.195   6.9570  131.831   2.6350  130.235   2.6709 1.596069 3.751914 
1 1 1   19    3    7 o  121.792   1.9546  149.139   4.7525  154.692   6.6092  143.193   6.8389  124.160   2.6616  119.424   2.8633 4.736435 3.909251 
1 1 1   19    3    8 o  153.247   2.0261  236.710   6.1530  228.598   9.2648  243.110   8.2300  150.843   3.0710  155.651   2.6437 -4.807800 4.052231 
1 1 1   19    3    9 f  129.255   2.0991  166.397   5.3855  178.890   8.2404  157.083   7.1153  133.430   3.0879  125.079   2.8443 8.351799 4.198256 
1 1 1   19    3   10 o   93.310   2.6430   87.670   4.9316   85.563   6.9182   89.847   7.0318   92.168   3.7531   94.453   3.7224 -2.284836 5.285994 
1 1 1   19    3   11 o  181.094   1.9309  329.273   6.9502  328.987   10.421  329.502   9.3279  180.984   2.8789  181.205   2.5738 -0.2210541 3.861725 
1 1 1   19    3   12 o   66.394   3.1550   44.089   4.1627   40.486   5.5190   48.843   6.3399   63.298   4.3596   69.490   4.5617 -6.192444 6.309930 
1 1 1   19    3   13 o  131.997   2.4873  170.653   6.0396  163.602   7.1727  187.832   11.196  127.613   2.8103  136.382   4.1046 -8.769440 4.974540 
1 1 1   19    3   14 o   24.688   6.9133   2.9558   4.2319   7.8042   9.4166   1.7288   4.7373   30.119   11.397   19.257   7.8289 10.86118 13.82659 
1 1 1   19    3   15 o   83.798   2.6670   71.660   4.3422   67.634   6.9146   74.282   5.5795   81.727   4.2303   85.868   3.2489 -4.141586 5.333925 
1 1 1   19    3   16 o   46.017   4.2063   21.579   3.8360   23.155   5.9090   20.431   5.0432   47.394   6.2339   44.639   5.6490 2.755875 8.412605 
1 1 1   19    3   17 o   42.328   4.6411   18.516   3.9108   19.330   5.8653   17.864   5.2474   43.106   6.8034   41.551   6.3145 1.555271 9.282244 
1 1 1   19    3   18 o   44.900   3.6875   20.758   3.2903   19.501   4.8376   21.840   4.4885   43.556   5.5533   46.243   4.8531 -2.686405 7.375085 
1 1 1   19    3   19 o   32.899   4.9910   11.722   3.1828   12.423   4.6001   11.077   4.4084   33.872   7.0260   31.927   7.0904 1.944372 9.981906 
1 1 1   19    3   20 o   15.086   4.8995  -4.1992   3.3911  -6.9990   4.4295  -0.2345   5.2710   12.128   5.8740   18.045   7.8433 -5.917166 9.798999 
1 1 1   19    3   21 o   19.023   5.1383   1.2106   3.2095   6.0366   4.3696  -4.4440   4.7298   23.990   7.8806   14.056   6.5957 9.933521 10.27653 
1 1 1   19    3   22 o   26.009   5.6213   7.3592   3.1893   6.3320   4.2864   8.6331   4.7735   24.236   7.7989   27.783   8.0977 -3.547039 11.24254 
1 1 1   19    3   23 o   30.843   5.7829   10.651   3.6061   9.7675   4.8048   11.791   5.4567   29.468   7.9633   32.218   8.3877 -2.749346 11.56579 
1 1 1   19    3   24 o   40.103   5.6174   19.323   4.1686   22.619   5.2184   13.512   6.9296   46.434   5.6191   33.771   9.7287 12.66367 11.23489 
1 1 1   19    3   25 o   62.898   3.9579   42.140   4.6062   43.269   5.6040   39.788   8.0869   64.821   4.3227   60.976   6.6313 3.845135 7.915799 
1 1 1   19    3   26 o   54.719   3.6172   31.210   3.9523   30.561   5.4160   31.948   5.7804   54.163   4.9997   55.275   5.2288 -1.111553 7.234455 
1 1 1   19    3   27 o   80.719   2.8853   67.140   4.6225   68.626   7.0104   65.998   6.1484   81.359   4.3083   80.079   3.8389 1.280121 5.770517 
1 1 1   19    3   28 o   82.554   3.6699   72.834   5.6912   74.093   7.0018   70.384   9.7700   84.466   4.1447   80.643   6.0576 3.823151 7.339843 
1 1 1   19    3   29 o   61.116   4.5988   41.794   5.2887   43.751   6.5932   38.262   8.8568   64.197   5.1351   58.035   7.6305 6.161072 9.197504 
1 1 1   19    3   30 o   35.077   6.1391   15.197   4.2669   15.474   5.6869   14.839   6.4542   35.874   8.1150   34.279   9.2142 1.594795 12.27821 
1 1 1   19    3   31 o   21.120   5.9601   2.8638   4.1648   8.2758   6.0128  -2.1272   5.7742   25.780   9.2036   16.459   7.5753 9.321697 11.92019 
1 1 1   19    3   32 o   32.862   7.2278   13.652   5.0718   21.588   8.9067   9.8436   6.1699   38.453   11.014   27.270   9.3626 11.18293 14.45565 
1 1 1   19    3   33 o   18.319   5.7052   1.0457   4.0467   1.0834   5.4646   1.0000   6.0215   18.045   7.9140   18.593   8.2199 -0.5481567 11.41046 
1 1 1   19    3   34 o   13.825   4.7594  -7.6065   4.1822  -6.1337   6.0897  -8.9212   5.7536   14.608   7.0373   13.041   6.4098 1.567557 9.518894 
1 1 1   19    3   35 o   17.664   5.5952   0.0160   4.1441   2.5835   5.8989  -2.4858   5.8231   19.407   8.3642   15.920   7.4341 3.486733 11.19040 
1 1 1   19    4    0 o  102.387   3.5568  105.511   7.2641  105.511   7.2641  105.511   7.2641  102.387   3.5568  102.387   3.5568 0.000000 0.000000 
1 1 1   19    4    1 o   76.775   2.6372   59.343   4.0304   59.052   5.9883   59.584   5.4495   76.579   3.9099   76.971   3.5400 -0.3926086 5.274350 
1 1 1   19    4    2 o  203.265   1.7630  414.344   7.1661  405.596   10.106  423.192   10.163  201.103   2.5127  205.428   2.4736 -4.325104 3.525913 
1 1 1   19    4    3 o  125.039   1.9196  156.897   4.7996  157.613   6.7284  156.155   6.8483  125.334   2.6842  124.744   2.7450 0.5902863 3.839230 
1 1 1   19    4    4 o   91.137   2.2275   83.445   4.0601   83.808   5.7630   83.088   5.7209   91.333   3.1549   90.941   3.1454 0.3921738 4.455025 
1 1 1   19    4    5 o   71.412   2.8615   51.448   4.0603   51.851   5.4523   50.945   6.0837   71.760   3.7990   71.065   4.2804 0.6956482 5.723094 
1 1 1   19    4    6 o   99.701   2.3068  100.921   4.5484  109.058   6.1602   91.169   6.7444  104.210   2.9557   95.192   3.5425 9.017174 4.613595 
1 1 1   19    4    7 o  124.408   1.9003  155.281   4.7221  154.508   6.5076  156.142   6.8627  124.091   2.6221  124.725   2.7511 -0.6332245 3.800558 
1 1 1   19    4    8 o  104.598   2.2804  109.589   4.7220  112.624   7.2546  107.358   6.2200  105.815   3.4280  103.381   3.0083 2.433914 4.560789 
1 1 1   19    4    9 o  238.434   1.9694  571.339   9.2989  566.410   14.147  575.089   12.339  237.461   2.9788  239.408   2.5770 -1.947128 3.938784 
1 1 1   19    4   10 f   75.940   2.6924   55.683   3.9517   67.515   6.7118   49.406   4.8888   81.811   4.1020   70.069   3.4886 11.74217 5.384849 
1 1 1   19    4   11 o  133.706   2.0434  177.989   5.4225  191.924   8.3047  167.633   7.1592  138.203   3.0045  129.208   2.7704 8.994919 4.086856 
1 1 1   19    4   12 o   62.311   3.3999   39.968   4.1629   34.636   6.2152   44.307   5.6063   58.391   5.3221   66.232   4.2323 -7.841198 6.799754 
1 1 1   19    4   13 o   37.659   4.9474   15.627   3.4108   12.532   5.7378   17.318   4.2417   34.026   8.4574   41.292   5.1362 -7.265270 9.894863 
1 1 1   19    4   14 o   92.357   3.4041   85.547   4.7970   88.206   11.453   84.981   5.2828   92.775   6.1723   91.939   2.8730 0.8365479 6.808148 
1 1 1   19    4   15 o  109.298   2.1578  120.390   4.4799  119.864   7.6300  120.667   5.5343  108.999   3.5000  109.596   2.5249 -0.5964279 4.315680 
1 1 1   19    4   16 o   28.928   5.8566   8.8453   3.4334   9.8490   5.8568   8.3199   4.2379   30.119   9.0210   27.737   7.4713 2.382132 11.71321 
1 1 1   19    4   17 o   73.952   2.8230   55.613   4.0364   54.824   6.5853   56.088   5.1085   73.396   4.4862   74.508   3.4282 -1.111771 5.646062 
1 1 1   19    4   18 o  114.499   2.6966  137.034   5.8861  117.155   9.4977  149.430   7.5001  107.282   4.4265  121.715   3.0810 -14.43259 5.393179 
1 1 1   19    4   19 o   72.251   2.8419   53.155   4.0343   52.424   6.2982   53.663   5.2537   71.718   4.3910   72.784   3.6091 -1.065804 5.683853 
1 1 1   19    4   20 o   99.938   2.0871  100.706   4.1660   98.950   5.7238  102.685   6.0750   99.032   2.8899  100.845   3.0121 -1.813217 4.174184 
1 1 1   19    4   21 o   80.362   2.6411   65.371   4.1875   64.045   5.4658   67.256   6.5154   79.478   3.4386   81.246   4.0097 -1.768272 5.282157 
1 1 1   19    4   22 o   47.851   3.7348   24.185   3.4786   18.122   4.9409   30.143   4.8983   41.564   5.9438   54.139   4.5238 -12.57518 7.469513 
1 1 1   19    4   23 o   21.070   5.6556   3.7677   3.3397   4.9507   4.4955   2.3105   4.9892   22.369   7.9608   19.770   8.0354 2.599106 11.31113 
1 1 1   19    4   24 o   27.274   5.6410   7.6182   3.6492   13.757   5.4087   2.4888   4.9441   34.791   7.9444   19.757   8.0105 15.03372 11.28192 
1 1 1   19    4   25 o   19.436   5.7042   1.8443   3.6622   2.6223   5.0010   0.9447   5.3777   19.980   8.0747   18.892   8.0592 1.088234 11.40841 
1 1 1   19    4   26 f   19.600   9.4529   0.0000   0.0000  ?   ?  -12.1468   11.068  ?   ?    19.600   9.4529      ?      ? 
1 1 1   19    4   27 o   21.083   6.6227  -2.0269   4.9140  -4.9975   5.6845   6.7572   9.7750   15.141   7.1370   27.026   11.158 -11.88526 13.24547 
1 1 1   19    4   28 o   23.958   6.2327   5.6366   4.1180   2.2065   5.6542   9.5112   6.0095   19.895   8.3652   28.022   9.2419 -8.126757 12.46548 
1 1 1   19    4   29 o   67.049   3.5925   47.667   4.8167   48.681   6.8859   46.697   6.7401   67.745   5.0822   66.353   5.0790 1.392120 7.185070 
1 1 1   19    4   30 o   27.514   6.3035   9.1694   4.3090   13.549   5.9477   4.3308   6.2514   32.947   8.8403   22.082   8.9879 10.86575 12.60690 
1 1 1   19    4   31 o   36.232   6.2035   17.629   4.8718   9.5906   7.4517   23.629   6.4383   27.158   10.171   45.306   7.1055 -18.14727 12.40696 
1 1 1   19    4   32 o   23.533   6.3109   6.4053   4.2200   3.7868   6.0426   8.8984   5.8961   20.894   8.7085   26.173   9.1364 -5.278818 12.62188 
1 1 1   19    4   33 o   23.434   5.8710   4.6897   4.1792   12.828   6.0179  -2.8914   5.8082   31.019   9.1086   15.849   7.4099 15.17010 11.74192 
1 1 1   19    4   34 o   20.781   6.0357   3.6864   4.1621   6.7551   5.9704   0.7849   5.8054   23.473   9.0181   18.089   8.0245 5.384199 12.07135 
1 1 1   19    4   35 f   22.501   6.2162   5.1841   4.3766   0.4706   6.0748   10.271   6.3107   17.966   8.0777   27.036   9.4507 -9.069424 12.43245 
1 1 1   19    5    0 o  115.794   2.7699  134.552   6.4067  134.552   6.4067  134.552   6.4067  115.794   2.7699  115.794   2.7699 0.000000 0.000000 
1 1 1   19    5    1 o   48.511   4.0150   23.637   3.8363   25.295   6.0517   22.522   4.9602   49.868   6.0677   47.154   5.2596 2.713844 8.029974 
1 1 1   19    5    2 o   72.082   2.8774   51.594   4.0717   56.271   6.5165   48.599   5.2150   74.681   4.3629   69.484   3.7526 5.196991 5.754753 
1 1 1   19    5    3 o   67.671   2.9852   45.095   3.9640   40.965   5.0516   51.713   6.3948   63.767   3.9610   71.574   4.4673 -7.806847 5.970399 
1 1 1   19    5    4 o   32.271   5.3382   11.272   3.6584   16.553   5.0151   5.2646   5.3485   40.313   6.2202   24.229   8.6772 16.08399 10.67639 
1 1 1   19    5    5 o   86.008   2.4636   74.249   4.2058   73.139   5.5947   75.693   6.3778   85.299   3.2794   86.717   3.6774 -1.418434 4.927241 
1 1 1   19    5    6 o   56.134   3.2053   31.866   3.5820   28.074   5.0156   35.814   5.1175   52.693   4.7592   59.576   4.2950 -6.882866 6.410695 
1 1 1   19    5    7 o   77.212   2.6724   58.911   3.9827   64.272   6.6813   55.957   4.9602   79.823   4.1851   74.600   3.3246 5.223503 5.344841 
1 1 1   19    5    8 o   35.911   5.1511   13.418   3.5520   16.333   5.4459   11.260   4.6859   39.327   7.1913   32.495   7.3772 6.832447 10.30229 
1 1 1   19    5    9 f   31.358   5.7516   10.179   3.5494   12.255   5.8419   8.9641   4.4688   33.731   8.6251   28.984   7.6114 4.747545 11.50324 
1 1 1   19    5   10 o   94.093   2.5137   88.802   4.7014   91.921   7.1017   86.369   6.2727   95.529   3.7170   92.656   3.3850 2.873047 5.027351 
1 1 1   19    5   11 o   17.196   5.2646  -0.4181   3.2870  -0.0181   5.1091  -0.7006   4.2937   18.249   7.8224   16.144   7.0479 2.105246 10.52914 
1 1 1   19    5   12 o  139.365   1.9896  195.995   5.4957  187.866   8.2498  202.480   7.3687  136.708   3.0173  142.022   2.5942 -5.313858 3.979208 
1 1 1   19    5   13 o   39.489   5.2474   14.888   3.7256   21.699   6.9978   12.194   4.4013   45.077   8.0523   33.900   6.7306 11.17652 10.49484 
1 1 1   19    5   14 o   83.100   3.0766   72.625   4.3582   64.694   8.6307   75.339   5.0492   79.649   5.4180   86.550   2.9169 -6.901848 6.153272 
1 1 1   19    5   15 o   53.271   4.1236   27.773   3.8359   31.912   7.7982   26.451   4.4058   55.468   7.0295   51.074   4.3131 4.393787 8.247261 
1 1 1   19    5   16 o   77.667   2.6502   60.513   4.0413   63.718   6.4227   58.412   5.1996   79.279   4.0507   76.055   3.4183 3.223915 5.300313 
1 1 1   19    5   17 o   87.157   2.3900   74.779   3.9965   83.578   6.8305   70.199   4.9282   90.852   3.7591   83.462   2.9524 7.390121 4.779903 
1 1 1   19    5   18 f   78.267   2.6779   62.713   4.0862   58.997   6.4391   65.218   5.2873   76.179   4.2263   80.354   3.2900 -4.175049 5.355858 
1 1 1   19    5   19 o   39.314   4.5372   16.138   3.2880   16.933   5.6864   15.739   4.0300   39.482   7.4730   39.145   5.1476 0.3374252 9.074330 
1 1 1   19    5   20 o   19.475   5.3297   2.8692   2.9298   2.3951   4.5807   3.1975   3.8114   19.492   7.7896   19.457   7.2765 0.3444672E-01 10.65947 
1 1 1   19    5   21 f   31.617   5.7187   10.862   3.6053   13.560   5.6482   9.0066   4.6835   34.771   8.2379   28.463   7.9341 6.308475 11.43737 
1 1 1   19    5   22 o   43.800   4.6915   23.361   3.4974   12.879   5.6647   29.818   4.4460   33.630   8.4305   53.971   4.1189 -20.34036 9.382899 
1 1 1   19    5   23 o   26.823   5.9938   7.7077   3.6726   10.480   5.4431   5.3907   4.9760   30.344   8.5843   23.303   8.3672 7.040855 11.98751 
1 1 1   19    5   24 o   82.676   2.8124   68.780   4.3204   66.578   5.1878   73.764   7.8046   80.921   3.2055   84.430   4.6219 -3.508797 5.624703 
1 1 1   19    5   25 o   66.853   3.5721   47.108   4.6808   50.482   6.1930   42.611   7.1487   69.983   4.4246   63.722   5.6093 6.261467 7.144293 
1 1 1   19    5   26 o   51.977   4.1012   28.742   4.2246   27.599   6.3287   29.660   5.6739   50.818   6.2268   53.135   5.3391 -2.317131 8.202363 
1 1 1   19    5   27 o   35.174   5.7329   14.901   4.0339   11.090   6.2945   17.556   5.2547   30.192   9.4156   40.156   6.5429 -9.964260 11.46570 
1 1 1   19    5   28 o   29.393   7.0273   7.3694   4.9200   2.2434   5.8288   20.072   9.1756   20.105   8.4753   38.680   11.212 -18.57520 14.05464 
1 1 1   19    5   29 o   16.926   5.6786  -7.4132   5.3897  -2.1641   7.3462 -13.5323   7.9317   18.818   8.6121   15.033   7.4038 3.785006 11.35715 
1 1 1   19    5   30 o   27.566   6.1785   9.3222   4.0298   12.729   5.6279   5.7375   5.7728   32.023   8.6026   23.110   8.8707 8.913422 12.35697 
1 1 1   19    5   31 o   22.873   6.2244   5.6197   4.0741   3.6495   5.6071   7.8231   5.9297   20.601   8.4697   25.145   9.1235 -4.544495 12.44881 
1 1 1   19    5   32 o   20.078   6.0306   2.8286   4.2417   1.5615   5.9913   4.1019   6.0059   19.020   8.3145   21.135   8.7374 -2.114433 12.06120 
1 1 1   19    5   33 o   17.087   5.5251  -1.1953   4.2445  -0.7595   5.9371  -1.6509   6.0704   17.277   7.8546   16.896   7.7726 0.3813152 11.05029 
1 1 1   19    5   34 o   22.463   6.2360   5.7693   4.1247   4.5376   5.8684   6.9720   5.7987   21.236   8.6867   23.690   8.9494 -2.454256 12.47195 
1 1 1   19    5   35 o   25.070   6.4854   8.6234   4.2846   7.3902   6.3416   9.6591   5.8117   23.750   9.2584   26.389   9.0842 -2.638109 12.97072 
1 1 1   19    6    0 o   42.829   5.9126   19.004   4.9633   19.004   4.9633   19.004   4.9633   42.829   5.9126   42.829   5.9126 0.000000 0.000000 
1 1 1   19    6    1 o  167.891   1.7744  282.596   5.9565  287.882   8.5487  277.608   8.3042  169.414   2.5230  166.368   2.4957 3.045303 3.548839 
1 1 1   19    6    2 o   70.255   3.2464   49.790   4.5557   53.446   6.5631   46.390   6.3287   72.753   4.5106   67.756   4.6702 4.996185 6.492751 
1 1 1   19    6    3 o   97.199   2.5347   95.115   4.9197   94.042   7.1372   96.087   6.7906   96.658   3.6920   97.739   3.4738 -1.081551 5.069357 
1 1 1   19    6    4 o   98.255   2.0369   96.942   4.0020   98.951   5.6580   94.931   5.6615   99.278   2.8496   97.232   2.9113 2.045883 4.073808 
1 1 1   19    6    5 o   24.002   5.5561   5.6393   3.1668   3.5452   4.5870   7.5464   4.3774   21.234   7.9743   26.769   7.7390 -5.534632 11.11225 
1 1 1   19    6    6 o   95.046   2.1540   90.735   4.0941   89.255   5.7454   92.263   5.8357   94.258   3.0477   95.833   3.0447 -1.575317 4.307958 
1 1 1   19    6    7 o  100.087   2.3474  100.416   4.6421  102.700   7.1783   98.774   6.0858  101.022   3.5529   99.152   3.0690 1.870453 4.694821 
1 1 1   19    6    8 o   95.196   2.3271   90.078   4.4014  100.448   6.7117   82.253   5.8301   99.937   3.3579   90.455   3.2227 9.482330 4.654182 
1 1 1   19    6    9 f  126.848   1.9986  161.910   4.9121  160.194   7.9857  162.955   6.2303  126.240   3.1629  127.456   2.4441 -1.216225 3.997195 
1 1 1   19    6   10 o   42.239   4.3820   17.737   3.5828   20.065   6.0025   16.449   4.4656   44.252   6.7822   40.226   5.5506 4.025665 8.763982 
1 1 1   19    6   11 o   77.414   2.7653   59.833   4.1923   63.376   6.7247   57.581   5.3618   79.211   4.2448   75.617   3.5453 3.594215 5.530604 
1 1 1   19    6   12 o   27.679   5.6519   8.3338   3.2983   6.4109   5.5121   9.4063   4.1166   25.696   8.8468   29.662   7.0363 -3.966507 11.30379 
1 1 1   19    6   13 o  112.251   2.2804  126.463   4.4959  127.630   8.8132  126.053   5.2272  112.423   3.9197  112.079   2.3319 0.3443832 4.560884 
1 1 1   19    6   14 o   82.190   2.6083   70.432   4.0282   61.185   6.7410   75.568   5.0238   77.707   4.3375   86.674   2.8981 -8.966858 5.216561 
1 1 1   19    6   15 o   51.909   4.0335   25.577   3.6470   31.985   7.5754   23.643   4.1610   55.545   6.8191   48.272   4.3100 7.273357 8.066976 
1 1 1   19    6   16 o   24.607   5.8092   5.6845   3.2162   8.1206   5.5828   4.4744   3.9347   27.680   8.8998   21.534   7.4687 6.145239 11.61847 
1 1 1   19    6   17 o   28.784   5.3877   9.7420   3.3182   4.4934   5.6288   12.538   4.1080   23.235   8.8056   34.332   6.2106 -11.09652 10.77546 
1 1 1   19    6   18 f   30.534   5.4422   11.118   3.4946   4.9946   6.2223   13.939   4.2237   24.309   9.2447   36.759   5.7451 -12.45036 10.88444 
1 1 1   19    6   19 o   64.081   2.9511   41.174   3.6253   44.051   6.1508   39.643   4.4877   65.620   4.6867   62.543   3.5877 3.077755 5.902242 
1 1 1   19    6   20 o   38.834   4.6200   15.102   3.4054   19.567   5.8171   12.774   4.2003   43.165   6.7383   34.503   6.3225 8.661762 9.240044 
1 1 1   19    6   21 f   83.552   2.2825   70.682   3.8114   74.579   5.4774   67.024   5.3068   85.794   3.1922   81.309   3.2633 4.485809 4.565023 
1 1 1   19    6   22 o   62.682   3.0982   41.470   3.7680   48.824   5.0962   32.601   5.5964   69.226   3.6808   56.137   4.9846 13.08881 6.196344 
1 1 1   19    6   23 o   46.494   4.2617   22.583   3.7898   22.164   4.7050   23.357   6.3950   46.218   5.0900   46.770   6.8367 -0.5516510 8.523380 
1 1 1   19    6   24 o   45.779   4.2094   22.171   3.8535   22.681   5.4637   21.665   5.4356   46.327   5.8969   45.231   6.0087 1.096081 8.418880 
1 1 1   19    6   25 f   30.146   5.7877   10.488   3.6189   8.6551   5.3050   12.084   4.9494   27.612   8.6505   32.681   7.6915 -5.068987 11.57539 
1 1 1   19    6   26 o   27.613   6.2110   8.8568   3.8635   8.2009   5.7893   9.3834   5.1877   26.825   9.0710   28.401   8.4867 -1.576233 12.42206 
1 1 1   19    6   27 o   43.305   6.1365   23.605   4.6518   18.354   8.6805   25.720   5.5098   37.518   10.915   49.092   5.6117 -11.57462 12.27291 
1 1 1   19    6   28 o   26.026   6.2973   7.4722   4.8209  -3.3162   8.2216   13.125   5.9513   19.302   8.9432   32.751   8.8680 -13.44987 12.59458 
1 1 1   19    6   29 o   37.392   5.9417   16.749   4.3471   14.111   5.9778   19.710   6.3331   33.922   8.7547   40.863   8.0355 -6.941559 11.88332 
1 1 1   19    6   30 o   22.621   6.7538   3.9492   4.9123   3.3013   5.8993   5.4146   8.8715   20.761   8.6259   24.482   10.395 -3.720318 13.50756 
1 1 1   19    6   31 o   30.728   6.8245   13.649   5.2007   17.244   6.3330   6.2032   9.1138   36.826   8.7218   24.629   10.499 12.19753 13.64891 
1 1 1   19    6   32 f   14.048   4.8249  -7.5389   4.2597  -7.9662   5.8179  -7.0451   6.2539   13.553   6.6077   14.543   7.0325 -0.9903822 9.649799 
1 1 1   19    6   33 o   31.229   6.4007   13.069   4.2618   14.530   5.9264   11.504   6.1331   33.330   8.7710   29.128   9.3244 4.201872 12.80135 
1 1 1   19    6   34 f   16.387   5.3208  -2.0520   4.0627   1.0800   5.7306  -5.2169   5.7606   18.226   8.0430   14.548   6.9680 3.677763 10.64159 
1 1 1   19    6   35 o   21.886   5.9896   4.6372   4.2712  -1.7259   6.1353   10.621   5.9496   16.505   7.6774   27.268   9.1957 -10.76347 11.97928 
1 1 1   19    7    0 o   79.965   3.9847   64.663   6.3390   64.663   6.3390   64.663   6.3390   79.965   3.9847   79.965   3.9847 0.000000 0.000000 
1 1 1   19    7    1 o   77.329   2.6320   59.510   4.0437   54.355   5.3551   66.348   6.1679   73.489   3.6435   81.170   3.7994 -7.681046 5.264075 
1 1 1   19    7    2 o   64.783   2.8161   42.397   3.6330   37.786   5.1260   47.051   5.1497   61.209   4.1873   68.357   3.7667 -7.148281 5.632170 
1 1 1   19    7    3 o  109.248   2.2475  119.997   4.8258  119.650   7.5524  120.237   6.2736  109.064   3.4623  109.432   2.8664 -0.3678818 4.494909 
1 1 1   19    7    4 o  113.419   2.1519  129.639   4.8348  126.084   7.3063  132.408   6.4487  111.993   3.2620  114.845   2.8075 -2.851807 4.303792 
1 1 1   19    7    5 o   73.892   2.6645   54.994   3.9305   55.127   5.4014   54.843   5.7303   74.003   3.6494   73.780   3.8834 0.2227173 5.329045 
1 1 1   19    7    6 o   79.132   2.8472   63.142   4.5000   62.872   6.5281   63.386   6.2116   78.954   4.1341   79.311   3.9160 -0.3569946 5.694354 
1 1 1   19    7    7 o   85.933   2.4167   73.208   3.9563   77.786   6.8017   70.866   4.8637   87.863   3.8706   84.003   2.8949 3.859138 4.833465 
1 1 1   19    7    8 o   75.832   2.6754   56.613   3.8998   62.636   6.6245   53.418   4.8244   78.783   4.2042   72.881   3.3098 5.902328 5.350716 
1 1 1   19    7    9 o  115.985   2.0666  135.321   4.6085  134.460   7.6410  135.814   5.7776  115.621   3.3043  116.349   2.4829 -0.7272415 4.133185 
1 1 1   19    7   10 o   24.297   5.9678   5.4775   3.6496   3.1421   5.3492   7.5114   4.9920   21.704   8.4944   26.889   8.3848 -5.185200 11.93567 
1 1 1   19    7   11 o   90.969   2.4191   83.423   4.3209   82.724   6.7736   83.903   5.6107   90.588   3.7387   91.350   3.0710 -0.7621613 4.838279 
1 1 1   19    7   12 o  164.085   2.0237  269.871   6.0150  272.322   11.224  268.884   7.1245  164.432   3.4130  163.738   2.1756 0.6940308 4.047411 
1 1 1   19    7   13 o   77.828   2.8495   61.095   3.8376   61.506   7.6832   60.958   4.4298   77.791   4.9384   77.864   2.8446 -0.7316589E-01 5.699041 
1 1 1   19    7   14 o  139.940   2.0660  193.880   5.1052  203.925   10.026  190.364   5.9319  142.145   3.5266  137.734   2.1534 4.410416 4.132059 
1 1 1   19    7   15 o   98.866   2.6370   98.351   4.4632   99.884   9.0973   97.865   5.1221   99.080   4.5909   98.652   2.5960 0.4288635 5.274036 
1 1 1   19    7   16 o   58.842   3.4020   33.484   3.7155   40.355   6.8912   30.668   4.4116   62.695   5.4959   54.989   4.0113 7.705524 6.804048 
1 1 1   19    7   17 o   81.658   2.4738   66.884   3.8628   69.284   6.5459   65.601   4.7848   82.646   3.9602   80.671   2.9656 1.975784 4.947542 
1 1 1   19    7   18 o   58.914   3.2994   35.845   3.7910   33.556   5.9544   37.406   4.9163   57.161   5.2084   60.667   4.0518 -3.506260 6.598868 
1 1 1   19    7   19 o   39.912   4.4057   17.487   3.1212   15.004   5.4363   18.708   3.8121   37.021   7.6033   42.802   4.4532 -5.780636 8.811405 
1 1 1   19    7   20 o   21.732   5.7239   3.2523   3.4027   7.1895   5.4499   0.7369   4.3561   26.116   8.8011   17.348   7.3206 8.767887 11.44775 
1 1 1   19    7   21 o   69.502   2.9137   49.950   3.9458   46.890   6.2177   52.013   5.1057   67.505   4.6054   71.500   3.5704 -3.995232 5.827330 
1 1 1   19    7   22 o   17.498   5.1963   0.6456   3.1821   2.7091   4.3082  -1.8315   4.7203   19.311   7.6056   15.686   7.0826 3.625697 10.39269 
1 1 1   19    7   23 o   15.820   4.9738  -2.0653   3.2355  -4.8107   4.3055   1.4967   4.9041   12.888   6.1322   18.753   7.8326 -5.864513 9.947526 
1 1 1   19    7   24 o   62.078   3.0151   39.306   3.7128   37.031   4.8938   42.392   5.6991   60.057   4.0743   64.099   4.4456 -4.041870 6.030181 
1 1 1   19    7   25 o   44.315   4.3569   20.112   3.6799   18.511   4.4935   23.373   6.4125   42.054   5.3425   46.575   6.8840 -4.520935 8.713838 
1 1 1   19    7   26 o   52.679   5.7367   36.470   4.7970   20.919   8.6967   43.270   5.7509   40.800   10.573   64.558   4.4541 -23.75710 11.47336 
1 1 1   19    7   27 o   33.583   6.4526   15.232   4.7062   7.1064   9.4789   17.890   5.4216   26.825   11.018   40.341   6.7197 -13.51563 12.90522 
1 1 1   19    7   28 o   29.854   9.3354   0.0000   0.0000  ?   ?    11.040   6.1822  ?   ?    29.854   9.3354      ?      ? 
1 1 1   19    7   29 o   25.786   6.4504   7.8928   4.1670   7.9973   5.9839   7.7945   5.8061   25.923   9.1887   25.650   9.0553 0.2727528 12.90085 
1 1 1   19    7   30 o   41.222   5.5109   20.348   4.3845   26.841   6.2889   14.206   6.1159   49.025   6.4139   33.418   8.9634 15.60667 11.02189 
1 1 1   19    7   31 o   16.923   7.7051   0.0000   0.0000  ?   ?   -1.1497   5.7604  ?   ?    16.923   7.7051      ?      ? 
1 1 1   19    7   32 o   24.794   7.0166   7.2579   4.9733   6.7487   5.9251   8.4723   9.1494   23.665   9.0151   25.922   10.755 -2.256912 14.03325 
1 1 1   19    7   33 o   18.737   6.0580  -0.7330   4.7563  -2.1878   5.8012   2.2504   8.3074   16.198   7.5081   21.276   9.5091 -5.077450 12.11590 
1 1 1   19    7   34 o   18.832   5.8269   1.5825   4.1934   0.5296   5.8229   2.7169   6.0441   17.904   7.9826   19.761   8.4906 -1.857826 11.65389 
1 1 1   19    7   35 o   19.453   5.7430   2.7275   4.0198  -1.8532   5.7010   7.2566   5.6689   15.776   7.3624   23.130   8.8160 -7.354053 11.48593 
1 1 1   19    8    0 o  128.357   3.0362  165.406   7.7847  165.406   7.7847  165.406   7.7847  128.357   3.0362  128.357   3.0362 0.000000 0.000000 
1 1 1   19    8    1 o  208.605   1.9367  433.350   7.9419  454.897   12.568  419.029   10.247  212.825   2.9528  204.385   2.5068 8.440216 3.873337 
1 1 1   19    8    2 o  125.466   1.8838  157.970   4.7271  156.816   6.6767  159.130   6.6936  125.006   2.6706  125.927   2.6577 -0.9210358 3.767691 
1 1 1   19    8    3 o  114.673   2.0711  132.209   4.7404  134.716   6.5372  129.429   6.8840  115.838   2.8217  113.508   3.0324 2.330383 4.142150 
1 1 1   19    8    4 o   92.876   2.4902   86.856   4.5880   86.296   6.9325   87.293   6.1201   92.571   3.7444   93.180   3.2840 -0.6082764 4.980489 
1 1 1   19    8    5 o  104.292   2.2630  109.964   4.6210  112.610   5.9957  106.094   7.2525  105.904   2.8307  102.679   3.5316 3.224503 4.526072 
1 1 1   19    8    6 o   60.672   3.1823   37.176   3.7229   37.250   6.1414   37.133   4.6811   60.637   5.0641   60.707   3.8555 -0.6994247E-01 6.364693 
1 1 1   19    8    7 o   88.022   2.4622   79.715   4.1311   71.815   6.7907   84.357   5.2050   84.390   4.0234   91.654   2.8395 -7.264595 4.924478 
1 1 1   19    8    8 o   20.897   5.2443   2.1981   3.4334  -5.5738   5.3385   7.6806   4.4838   14.815   6.9639   26.979   7.8432 -12.16375 10.48864 
1 1 1   19    8    9 o   81.946   2.5634   66.902   4.1690   73.456   6.3944   62.057   5.4982   85.379   3.7447   78.513   3.5015 6.865768 5.126726 
1 1 1   19    8   10 f   56.962   3.4983   33.147   3.8893   31.706   6.1400   34.113   5.0263   55.828   5.4990   58.096   4.3258 -2.268391 6.996575 
1 1 1   19    8   11 o   17.346   5.3902  -0.4479   3.2927  -2.8611   6.4954   0.3867   3.8200   18.447   8.3201   16.244   6.8551 2.203003 10.78039 
1 1 1   19    8   12 o   91.077   2.5197   87.473   4.0303   75.407   7.5682   92.250   4.7616   86.299   4.3849   95.854   2.4838 -9.555611 5.039475 
1 1 1   19    8   13 o   67.159   3.0818   45.434   3.6557   46.319   7.1131   45.117   4.2616   67.390   5.2776   66.927   3.1838 0.4631271 6.163545 
1 1 1   19    8   14 o   17.644   5.4446  -0.7678   3.1710   1.5360   6.3208  -1.5426   3.6656   21.291   8.8925   13.997   6.2847 7.294004 10.88921 
1 1 1   19    8   15 o   68.236   4.0074   47.347   3.8524   48.563   10.095   47.139   4.1678   68.088   7.4129   68.384   3.0473 -0.2959442 8.014812 
1 1 1   19    8   16 o   29.544   5.5209   9.9664   3.2791   7.2203   5.7147   11.314   4.0038   26.549   9.0124   32.539   6.3797 -5.990515 11.04189 
1 1 1   19    8   17 o   64.514   3.0067   42.827   3.8132   39.176   5.8047   45.599   5.0575   61.951   4.6850   67.077   3.7699 -5.126583 6.013403 
1 1 1   19    8   18 f   23.874   5.8436   4.8624   3.5737   9.0963   5.4467   1.6619   4.7355   28.790   8.7150   18.959   7.7873 9.830463 11.68728 
1 1 1   19    8   19 o   70.568   2.6780   49.284   3.6657   55.807   6.1100   45.616   4.5820   74.021   4.1272   67.116   3.4135 6.905151 5.355936 
1 1 1   19    8   20 o   67.605   2.7743   45.849   3.6032   49.172   6.0865   44.055   4.4709   69.302   4.3913   65.907   3.3918 3.394775 5.548642 
1 1 1   19    8   21 o   16.671   5.1480  -0.1383   3.1273  -0.7831   5.3173   0.2027   3.8668   17.504   7.7330   15.839   6.7978 1.664588 10.29606 
1 1 1   19    8   22 o   57.583   3.3214   34.515   3.7260   32.519   5.8770   35.857   4.8180   55.963   5.2508   59.203   4.0690 -3.240013 6.642878 
1 1 1   19    8   23 o   73.382   2.5313   54.637   3.6304   53.449   4.6426   56.506   5.8242   72.511   3.2013   74.253   3.9219 -1.742477 5.062571 
1 1 1   19    8   24 o   36.445   4.9529   14.429   3.5251   17.780   5.1930   11.565   4.8005   40.888   6.3502   32.002   7.6027 8.886013 9.905831 
1 1 1   19    8   25 o   30.714   5.7321   10.809   3.5694   9.8284   4.8618   11.956   5.2572   29.240   8.0593   32.189   8.1533 -2.949429 11.46418 
1 1 1   19    8   26 o   53.234   3.9720   30.699   4.1357   25.638   6.1303   34.926   5.6026   48.726   6.2907   57.743   4.8513 -9.017746 7.944053 
1 1 1   19    8   27 o   22.839   5.9639   5.0977   3.8559   1.2705   5.7012   8.3244   5.2348   19.154   8.2385   26.525   8.6257 -7.371233 11.92789 
1 1 1   19    8   28 o   35.663   6.0502   15.357   4.2634   15.586   6.1669   15.147   5.9007   35.833   8.6836   35.493   8.4271 0.3391495 12.10043 
1 1 1   19    8   29 o   17.021   7.9781  -4.1192   6.8517  -4.1192   6.8517  ?   ?    17.021   7.9781  ?   ?       ?      ? 
1 1 1   19    8   30 o   19.227   6.1840  -0.6006   4.6489   1.8584   8.9160  -1.5188   5.4481   22.067   9.8572   16.388   7.4700 5.678549 12.36796 
1 1 1   19    8   31 o   20.546   6.0165   3.6465   4.0447   4.0285   5.7398   3.2697   5.7004   20.911   8.5785   20.182   8.4381 0.7288017 12.03294 
1 1 1   19    8   32 o   18.936   5.8077   1.3929   4.1146  -0.8372   5.5996   4.0102   6.0664   16.827   7.6440   21.045   8.7456 -4.217957 11.61541 
1 1 1   19    8   33 o   16.799   5.3982  -0.9459   3.9891  -2.4846   5.5887   0.6522   5.6957   15.717   7.3172   17.882   7.9385 -2.165335 10.79640 
1 1 1   19    8   34 o   21.567   6.5251   3.1159   4.6925   0.6558   5.6547   8.5563   8.4091   17.754   7.8926   25.381   10.393 -7.627342 13.05017 
1 1 1   19    8   35 o   21.431   6.7268   4.3105   5.6685   8.9389   8.9945   1.2611   7.3008   24.043   10.345   18.820   8.6015 5.222740 13.45363 
1 1 1   19    9    0 o  130.407   2.9799  170.705   7.7630  170.705   7.7630  170.705   7.7630  130.407   2.9799  130.407   2.9799 0.000000 0.000000 
1 1 1   19    9    1 o  162.634   2.1878  266.303   6.9716  263.066   10.990  268.483   9.0187  161.725   3.3976  163.543   2.7573 -1.817581 4.375672 
1 1 1   19    9    2 o  101.334   2.1871  102.703   4.4111   98.632   5.9075  107.834   6.6317   99.092   2.9808  103.576   3.2013 -4.483734 4.374235 
1 1 1   19    9    3 o  204.484   2.2396  420.395   8.4545  420.619   10.165  419.894   15.227  204.771   2.4822  204.197   3.7285 0.5746155 4.479121 
1 1 1   19    9    4 o   15.831   4.9848  -1.7764   3.2103  -0.5966   4.6481  -2.8527   4.4392   16.932   7.3625   14.730   6.7220 2.201716 9.969531 
1 1 1   19    9    5 o   73.649   2.8794   53.367   4.1471   60.973   6.7626   48.783   5.2502   77.707   4.3513   69.590   3.7723 8.117371 5.758831 
1 1 1   19    9    6 o   78.118   2.9194   61.158   4.0477   62.466   7.8262   60.680   4.7294   78.527   4.9831   77.709   3.0430 0.8170242 5.838775 
1 1 1   19    9    7 o   68.369   2.8464   46.671   3.7630   48.998   6.2343   45.338   4.7196   69.627   4.4770   67.112   3.5163 2.514992 5.692734 
1 1 1   19    9    8 o   95.394   2.3438   91.907   4.4349   88.506   6.6439   94.641   5.9560   93.754   3.5432   97.033   3.0691 -3.278259 4.687627 
1 1 1   19    9    9 o  154.388   2.0304  239.045   6.2558  245.747   9.2038  233.290   8.5289  156.377   2.9428  152.398   2.7982 3.979279 4.060828 
1 1 1   19    9   10 o  120.438   1.9802  145.975   4.6477  144.660   7.4455  146.814   5.9491  119.928   3.1041  120.948   2.4594 -1.019043 3.960319 
1 1 1   19    9   11 o  217.831   1.9924  479.848   7.6938  470.539   14.761  483.321   9.0153  216.112   3.4151  219.549   2.0531 -3.436676 3.984775 
1 1 1   19    9   12 o  133.445   2.1372  174.295   5.2150  191.353   9.7655  167.489   6.1682  137.728   3.5452  129.161   2.3878 8.567261 4.274356 
1 1 1   19    9   13 o  100.899   2.4381  106.258   4.4386   94.309   8.0472  111.483   5.3212   96.470   4.1708  105.327   2.5260 -8.857452 4.876157 
1 1 1   19    9   14 o   70.174   2.9964   48.482   3.8738   53.887   7.1715   46.255   4.6032   72.666   4.9346   67.682   3.4006 4.984055 5.992836 
1 1 1   19    9   15 o   16.133   5.2071  -4.3185   3.3828   0.9513   6.3278  -6.4273   4.0028   20.730   8.7892   11.535   5.5864 9.195023 10.41426 
1 1 1   19    9   16 o   77.710   3.6399   58.107   3.9552   67.332   10.784   56.673   4.2514   80.414   6.7056   75.006   2.8341 5.407936 7.279884 
1 1 1   19    9   17 o   19.395   5.5523   2.1589   3.2489   1.0070   5.6346   2.7326   3.9765   19.704   8.3209   19.085   7.3536 0.6192322 11.10466 
1 1 1   19    9   18 o   27.637   5.4793   8.5769   3.1128   6.9255   5.3269   9.4331   3.8359   25.792   8.7012   29.482   6.6619 -3.689314 10.95860 
1 1 1   19    9   19 o   20.001   5.5799   2.4255   3.1341   4.3859   5.4863   1.4758   3.8185   22.762   8.6737   17.239   7.0219 5.523638 11.15979 
1 1 1   19    9   20 o   73.220   2.6764   55.207   3.7443   52.635   6.2165   56.671   4.6906   71.652   4.3380   74.789   3.1359 -3.136559 5.352791 
1 1 1   19    9   21 o   83.822   2.9126   69.637   4.4923   77.780   8.3368   66.306   5.3327   86.822   4.8011   80.823   3.2990 5.998611 5.825275 
1 1 1   19    9   22 o   28.493   6.1307   9.4977   3.6819   6.7664   7.2599   10.444   4.2721   26.337   9.9947   30.648   7.1026 -4.311163 12.26135 
1 1 1   19    9   23 o   53.004   3.5916   29.301   3.6660   29.168   6.0389   29.379   4.6134   52.613   5.7390   53.395   4.3200 -0.7827148 7.183217 
1 1 1   19    9   24 o   21.454   5.5860   3.4905   3.4574   7.5537   4.8997  -0.5392   4.8794   26.025   8.3345   16.883   7.4399 9.141836 11.17207 
1 1 1   19    9   25 o   21.330   5.7431   4.0341   3.4653   5.6014   4.8162   2.3517   4.9898   23.128   8.2390   19.532   8.0032 3.595848 11.48615 
1 1 1   19    9   26 o   56.261   3.6999   33.480   4.1089   33.507   6.3283   33.461   5.4025   56.027   5.6476   56.496   4.7813 -0.4687996 7.399758 
1 1 1   19    9   27 o   21.965   5.8848   4.4763   3.7639   1.1030   5.5815   7.2896   5.0973   18.843   8.1287   25.086   8.5116 -6.242964 11.76960 
1 1 1   19    9   28 o   82.070   3.4775   71.005   5.5549   70.173   7.0797   72.338   8.9601   81.960   4.3190   82.180   5.4515 -0.2199936 6.955040 
1 1 1   19    9   29 o   36.683   5.8779   16.494   4.2326   18.868   5.9250   14.020   6.0485   39.955   7.6889   33.410   8.8926 6.545277 11.75574 
1 1 1   19    9   30 o   22.457   6.2752   5.3605   4.1605   5.4263   5.9022   5.2954   5.8657   22.532   8.8932   22.382   8.8556 0.1501141 12.55037 
1 1 1   19    9   31 o   32.101   7.4243   13.276   5.0775   19.962   9.5164   10.615   6.0034   35.954   11.626   28.249   9.2372 7.704292 14.84852 
1 1 1   19    9   32 o   17.398   5.7729  -2.6853   4.8093  -4.3660   8.6560  -1.9347   5.7843   18.429   8.7336   16.366   7.5519 2.062576 11.54581 
1 1 1   19    9   33 o   21.504   6.1512   4.6574   4.1394   6.6337   6.0533   2.9216   5.6731   23.369   9.0586   19.639   8.3241 3.729710 12.30242 
1 1 1   19    9   34 o   19.829   6.4396  -1.6313   5.8503   6.3251   9.1043  -7.2272   7.6354   23.702   10.305   15.955   7.7251 7.746511 12.87917 
1 1 1   19   10    0 o   81.284   3.6064   66.678   5.8381   66.678   5.8381   66.678   5.8381   81.284   3.6064   81.284   3.6064 0.000000 0.000000 
1 1 1   19   10    1 o   27.838   5.4885   7.7894   3.2393   11.411   4.9838   5.1400   4.2625   32.649   7.7402   23.027   7.7835 9.621992 10.97692 
1 1 1   19   10    2 o   85.955   2.8018   73.186   4.5679   78.537   7.9418   70.540   5.5840   88.162   4.5041   83.749   3.3338 4.412956 5.603657 
1 1 1   19   10    3 o   85.673   2.3398   73.350   3.9878   78.169   6.0227   69.588   5.3214   88.147   3.4163   83.199   3.1980 4.947433 4.679529 
1 1 1   19   10    4 o  142.457   1.8197  202.680   5.0596  208.011   8.1418  199.325   6.4580  143.924   2.8285  140.989   2.2902 2.935608 3.639448 
1 1 1   19   10    5 o  121.306   2.2088  145.397   4.9317  154.348   9.0617  141.629   5.8786  123.797   3.6599  118.815   2.4738 4.981842 4.417550 
1 1 1   19   10    6 o   99.240   2.6075   99.461   5.0448   98.069   8.0609  100.357   6.4682   98.584   4.0883   99.895   3.2375 -1.310402 5.214958 
1 1 1   19   10    7 o  130.607   2.3221  170.494   5.8268  175.584   9.7610  167.676   7.2628  132.007   3.6972  129.206   2.8105 2.801041 4.644145 
1 1 1   19   10    8 o   44.758   4.7709   21.616   3.6508   19.155   6.8270   22.602   4.3204   42.258   8.3756   47.258   4.5710 -5.000481 9.541722 
1 1 1   19   10    9 o   38.327   5.1662   14.995   3.5296   16.548   6.6388   14.383   4.1673   39.077   8.7185   37.578   5.5449 1.498783 10.33239 
1 1 1   19   10   10 o   82.141   2.7277   69.509   4.0879   64.623   7.3694   71.680   4.9131   79.845   4.6148   84.436   2.9094 -4.590096 5.455322 
1 1 1   19   10   11 o   95.924   2.4853   95.328   4.3502   86.441   7.7871   99.359   5.2449   92.408   4.2134   99.440   2.6372 -7.031845 4.970693 
1 1 1   19   10   12 o   59.189   3.2873   33.134   3.5020   41.405   6.9078   30.272   4.0627   63.642   5.4271   54.736   3.7112 8.905922 6.574660 
1 1 1   19   10   13 o   30.418   5.5813   10.367   3.1838   8.6374   6.2585   10.971   3.6981   28.661   9.4314   32.174   5.9708 -3.512278 11.16251 
1 1 1   19   10   14 o   68.586   3.1028   48.547   3.5783   46.490   7.3634   49.183   4.0942   67.304   5.4703   69.867   2.9300 -2.563293 6.205533 
1 1 1   19   10   15 o   56.574   3.4052   30.034   3.4919   39.131   6.8512   26.841   4.0587   61.701   5.5519   51.448   3.9445 10.25281 6.810488 
1 1 1   19   10   16 o   47.559   5.7284   26.400   3.5684   21.599   9.3683   27.215   3.8593   43.294   10.835   51.824   3.7235 -8.529644 11.45675 
1 1 1   19   10   17 o   50.757   3.6477   25.488   3.2579   28.614   6.5103   24.444   3.7629   52.448   6.2064   49.066   3.8346 3.382736 7.295411 
1 1 1   19   10   18 o   31.354   5.2100   11.460   3.2728   7.0414   5.4575   13.942   4.0898   25.986   8.8072   36.722   5.5686 -10.73563 10.42001 
1 1 1   19   10   19 o   38.663   5.4724   16.067   3.7105   16.910   7.1922   15.762   4.3314   38.363   9.4284   38.963   5.5583 -0.6005745 10.94478 
1 1 1   19   10   20 o   62.907   3.6782   42.902   4.1254   36.671   7.4967   45.609   4.9408   58.914   6.3624   66.901   3.6927 -7.986641 7.356340 
1 1 1   19   10   21 o   27.881   5.6143   8.9939   3.3738   6.0255   5.4384   10.851   4.3016   24.431   8.7498   31.332   7.0373 -6.900764 11.22867 
1 1 1   19   10   22 o   63.996   2.9552   42.148   3.6759   41.852   5.9232   42.333   4.6879   63.605   4.6562   64.388   3.6403 -0.7835197 5.910360 
1 1 1   19   10   23 o   49.514   3.6991   26.055   3.5164   23.654   5.6748   27.552   4.4801   47.303   5.9983   51.725   4.3307 -4.422302 7.398298 
1 1 1   19   10   24 o   41.695   5.1824   21.514   3.6593   13.969   6.5854   24.885   4.4014   34.321   9.3443   49.069   4.4849 -14.74789 10.36488 
1 1 1   19   10   25 o   22.378   5.6821   4.9056   3.3499   7.4010   4.8131   2.5611   4.6653   25.489   8.2704   19.268   7.7940 6.220625 11.36422 
1 1 1   19   10   26 o   33.036   5.5118   13.336   3.7848   8.0072   5.8075   17.270   4.9899   26.205   9.0751   39.868   6.2581 -13.66330 11.02370 
1 1 1   19   10   27 o   45.446   4.6510   21.623   3.9605   32.416   6.4112   14.962   5.0364   54.801   5.8496   36.090   7.2326 18.71046 9.302040 
1 1 1   19   10   28 o   36.560   5.6914   15.839   4.1893   21.095   6.0458   10.984   5.8103   43.384   6.9678   29.736   9.0011 13.64827 11.38283 
1 1 1   19   10   29 o   28.699   6.8491   9.9224   4.5500   7.4187   5.6779   14.415   7.6062   24.873   8.9372   32.526   10.381 -7.653799 13.69818 
1 1 1   19   10   30 o   65.278   3.6930   46.328   4.8164   44.484   6.8512   48.130   6.7724   63.849   5.3652   66.706   5.0762 -2.857658 7.386061 
1 1 1   19   10   31 o   38.573   5.6265   18.350   4.2733   22.249   6.0697   14.519   6.0173   43.804   6.9282   33.343   8.8673 10.46117 11.25295 
1 1 1   19   10   32 o   42.755   6.1173   24.406   4.9570   18.381   7.9218   28.284   6.3548   35.711   10.439   49.799   6.3805 -14.08821 12.23464 
1 1 1   19   10   33 o   24.171   7.1701   5.6872   5.8511   11.766   9.2374   1.6141   7.5614   28.075   11.111   20.268   9.0651 7.806639 14.34020 
1 1 1   19   10   34 o   19.738   6.3589   0.6826   5.7595  -5.0001   8.9741   4.6626   7.5102   17.871   8.5926   21.605   9.3761 -3.734877 12.71788 
1 1 1   19   11    0 o   38.310   7.0060   16.132   4.8612   16.132   4.8612   16.132   4.8612   38.310   7.0060   38.310   7.0060 0.000000 0.000000 
1 1 1   19   11    1 o  139.338   1.9824  196.417   5.4466  185.429   8.3019  204.721   7.2169  135.836   3.0558  142.839   2.5262 -7.003235 3.964857 
1 1 1   19   11    2 o   48.186   3.9729   23.977   3.7240   21.841   5.8419   25.440   4.8333   46.245   6.3163   50.128   4.8209 -3.883915 7.945864 
1 1 1   19   11    3 o  102.200   2.2214  103.326   4.4413  112.854   7.1881   97.442   5.6484  105.905   3.3936   98.495   2.8673 7.409912 4.442800 
1 1 1   19   11    4 o   67.066   3.0809   47.465   3.9485   35.240   5.9830   56.897   5.2555   58.951   5.0745   75.180   3.4953 -16.22932 6.161802 
1 1 1   19   11    5 o   58.805   3.7558   35.185   4.4031   38.489   6.2385   31.906   6.2153   61.602   5.0635   56.008   5.5485 5.593872 7.511696 
1 1 1   19   11    6 o   96.827   2.5096   94.252   4.8367   96.165   7.2323   92.704   6.5055   97.684   3.7019   95.970   3.3894 1.714027 5.019164 
1 1 1   19   11    7 o   44.699   4.3971   22.598   3.3998   15.781   5.7557   26.251   4.2134   38.417   7.7627   50.981   4.1324 -12.56343 8.794118 
1 1 1   19   11    8 o   26.281   5.7953   7.2282   3.3165   6.4447   5.5586   7.6613   4.1326   25.751   8.8823   26.810   7.4462 -1.059458 11.59057 
1 1 1   19   11    9 o   46.144   3.8729   19.507   3.3872   30.254   6.0406   14.579   4.0908   54.463   5.5457   37.824   5.4077 16.63818 7.745799 
1 1 1   19   11   10 o   67.971   3.0718   45.292   3.6885   50.082   7.3156   43.659   4.2711   70.107   5.2175   65.834   3.2438 4.272926 6.143643 
1 1 1   19   11   11 o   67.681   3.0744   47.495   3.6714   44.211   6.9863   48.747   4.3153   65.794   5.3092   69.567   3.1015 -3.772560 6.148757 
1 1 1   19   11   12 o   87.643   2.5830   80.547   3.9145   71.783   7.5945   83.718   4.5680   84.022   4.5193   91.263   2.5027 -7.240837 5.166023 
1 1 1   19   11   13 o   83.393   2.5915   70.142   3.8336   70.834   7.3944   69.888   4.4831   83.450   4.4304   83.336   2.6898 0.1143799 5.183001 
1 1 1   19   11   14 o  115.618   2.2488  137.386   4.5283  129.744   8.8343  140.109   5.2738  113.132   3.9044  118.103   2.2327 -4.970924 4.497690 
1 1 1   19   11   15 f   45.751   4.1336   21.234   3.2987   22.380   6.5767   20.849   3.8130   46.218   7.1149   45.284   4.2100 0.9331589 8.267163 
1 1 1   19   11   16 f  113.154   2.2362   0.0000   0.0000  ?   ?   128.692   5.0606  ?   ?   113.154   2.2362      ?      ? 
1 1 1   19   11   17 o   54.211   4.4779   30.891   3.5426   30.245   8.7528   31.018   3.8741   53.091   8.2431   55.330   3.5009 -2.239040 8.955759 
1 1 1   19   11   18 o   31.924   5.9113   12.609   3.3669   6.3483   8.5168   13.769   3.6654   27.271   10.708   36.577   5.0106 -9.305674 11.82270 
1 1 1   19   11   19 o   73.797   2.6443   56.809   3.7569   49.982   5.9789   61.263   4.8295   69.832   4.2809   77.762   3.1053 -7.929916 5.288575 
1 1 1   19   11   20 f   37.544   4.6740   14.924   3.3587   16.247   5.4001   14.089   4.2892   38.407   7.2938   36.680   5.8468 1.726387 9.347949 
1 1 1   19   11   21 o   60.233   3.3104   40.095   3.6935   26.338   5.6579   50.311   4.8757   50.156   5.6403   70.309   3.4673 -20.15300 6.620829 
1 1 1   19   11   22 o   22.722   5.7078   5.0965   3.1815   6.2993   5.2227   4.3867   4.0118   24.408   8.5912   21.037   7.5170 3.370642 11.41551 
1 1 1   19   11   23 o   73.748   2.9656   56.777   4.0933   53.248   7.0460   58.574   5.0289   71.617   4.9193   75.879   3.3138 -4.262505 5.931286 
1 1 1   19   11   24 o   55.752   3.6261   33.179   3.7835   30.595   6.4626   34.526   4.6669   53.586   6.0301   57.918   4.0288 -4.332703 7.252179 
1 1 1   19   11   25 o   57.393   3.4585   31.898   3.7074   42.428   6.8840   27.596   4.4000   63.219   5.4445   51.566   4.2664 11.65376 6.917020 
1 1 1   19   11   26 f   34.916   5.2034   15.175   3.4265   9.9860   5.7712   18.001   4.2582   28.643   9.0324   41.190   5.1691 -12.54652 10.40687 
1 1 1   19   11   27 o   49.162   4.4553   27.892   3.9923   20.375   6.1375   33.405   5.2563   41.953   7.5936   56.371   4.6623 -14.41753 8.910606 
1 1 1   19   11   28 o   39.931   5.5605   18.902   4.2818   18.968   5.9898   18.834   6.1231   40.094   7.7461   39.767   7.9798 0.3267899 11.12107 
1 1 1   19   11   29 o   17.890   5.4833  -0.7016   3.8441  -5.1831   5.1744   4.8181   5.7426   13.869   6.6335   21.911   8.7328 -8.042609 10.96655 
1 1 1   19   11   30 o   30.988   6.1376   12.467   4.0564   15.365   5.7262   9.5464   5.7473   34.933   8.3063   27.044   9.0380 7.888565 12.27518 
1 1 1   19   11   31 o   15.832   5.4878 -10.4641   5.7915 -13.9274   9.5380  -8.4415   7.2890   16.281   8.0357   15.382   7.4762 0.8992815 10.97566 
1 1 1   19   11   32 o   38.825   7.5351   21.587   5.8860   23.633   9.7650   20.420   7.3767   38.881   11.649   38.768   9.5612 0.1128807 15.07027 
1 1 1   19   11   33 o   14.913   6.9988   0.0000   0.0000  ?   ?   -3.1689   5.3326  ?   ?    14.913   6.9988      ?      ? 
1 1 1   19   11   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   12    0 o   31.210   8.5868   11.851   4.6282   11.851   4.6282   11.851   4.6282   31.210   8.5868   31.210   8.5868 0.000000 0.000000 
1 1 1   19   12    1 o   61.095   3.0402   37.360   3.6968   34.045   4.9443   41.562   5.5671   58.056   4.2582   64.133   4.3403 -6.076832 6.080332 
1 1 1   19   12    2 o  116.022   2.0706  135.055   4.7633  133.730   6.3203  136.797   7.2472  115.399   2.7384  116.646   3.1065 -1.245972 4.141171 
1 1 1   19   12    3 o   95.266   2.3844   91.384   4.5119   90.952   6.7801   91.728   6.0447   95.027   3.5675   95.504   3.1646 -0.4776764 4.768829 
1 1 1   19   12    4 o  131.926   2.0300  175.039   5.2367  174.063   8.3184  175.680   6.7399  131.555   3.1616  132.297   2.5472 -0.7428589 4.060045 
1 1 1   19   12    5 o  100.339   2.2011  101.995   4.2033   98.799   7.0792  103.735   5.2239   99.025   3.5744  101.653   2.5695 -2.627213 4.402124 
1 1 1   19   12    6 o  142.296   1.8687  203.737   5.1331  201.824   8.4245  204.867   6.4736  141.684   2.9730  142.909   2.2649 -1.224686 3.737448 
1 1 1   19   12    7 o   46.015   3.9267   22.126   3.4671   19.431   5.5577   23.843   4.4361   43.522   6.3850   48.509   4.5724 -4.987366 7.853321 
1 1 1   19   12    8 f   53.983   3.4581   31.034   3.4574   25.422   5.8296   34.079   4.2941   49.854   5.8467   58.113   3.6946 -8.259018 6.916237 
1 1 1   19   12    9 o   33.467   5.3795   12.481   3.3019   10.160   6.2228   13.391   3.8956   30.713   9.3188   36.222   5.3774 -5.508904 10.75899 
1 1 1   19   12   10 o   31.273   4.8808   13.154   3.2268   1.0249   6.0625   17.948   3.8115   20.512   8.6450   42.035   4.5338 -21.52301 9.761669 
1 1 1   19   12   11 o   54.072   3.4631   27.279   3.3864   35.964   6.6839   24.280   3.9279   59.194   5.6458   48.950   4.0121 10.24456 6.926178 
1 1 1   19   12   12 o   44.910   5.5697   19.589   3.5319   24.796   9.3179   18.715   3.8168   46.929   10.212   42.892   4.4493 4.037884 11.13935 
1 1 1   19   12   13 f   41.437   5.5191   14.647   3.4520   25.252   8.8915   12.765   3.7459   47.590   9.6782   35.285   5.3081 12.30479 11.03828 
1 1 1   19   12   14 o   37.723   6.2845   16.428   3.3717   13.394   9.7416   16.841   3.5939   34.777   11.767   40.669   4.4185 -5.891762 12.56903 
1 1 1   19   12   15 o   24.025   6.4139   4.6839   3.2835   5.3867   8.5933   4.5637   3.5531   26.779   10.680   21.271   7.1063 5.507174 12.82787 
1 1 1   19   12   16 o   63.442   4.1559   37.501   3.6257   47.987   10.285   36.013   3.8745   67.208   7.6517   59.677   3.2462 7.531784 8.311808 
1 1 1   19   12   17 o   56.500   3.5474   30.657   3.3871   37.043   7.3030   28.907   3.8232   59.619   6.1247   53.382   3.5810 6.237286 7.094759 
1 1 1   19   12   18 o   38.915   4.8761   16.923   3.0314   15.237   6.3793   17.415   3.4453   36.565   8.8136   41.265   4.1745 -4.700073 9.752206 
1 1 1   19   12   19 o   72.617   2.9160   54.863   3.9369   51.467   6.8656   56.526   4.8055   70.587   4.8633   74.647   3.2188 -4.060394 5.832001 
1 1 1   19   12   20 o   18.297   5.2483   0.4721   3.0521   4.9811   5.0786  -2.0770   3.8186   22.870   8.4290   13.725   6.2555 9.144917 10.49665 
1 1 1   19   12   21 o   34.497   4.9807   12.280   3.2294   17.631   5.4902   9.4499   3.9933   39.902   7.1373   29.091   6.9488 10.81127 9.961320 
1 1 1   19   12   22 o   22.617   5.7310   5.1276   3.2394   5.1336   5.2016   5.1238   4.1402   23.011   8.5213   22.223   7.6657 0.7880783 11.46190 
1 1 1   19   12   23 o   29.586   5.7619   10.568   3.5099   7.3837   6.3002   12.001   4.2266   26.215   9.4147   32.957   6.6453 -6.742098 11.52378 
1 1 1   19   12   24 o   49.748   4.1014   27.154   3.7034   24.234   6.5896   28.502   4.4774   47.031   7.0056   52.465   4.2670 -5.433979 8.202742 
1 1 1   19   12   25 o   26.115   6.0539   7.6512   3.4232   8.8418   6.3504   7.1635   4.0642   27.293   9.4862   24.937   7.5239 2.355335 12.10771 
1 1 1   19   12   26 o   38.565   6.2277   18.950   3.8650   15.661   9.2003   19.655   4.2590   33.997   11.435   43.133   4.9370 -9.136505 12.45542 
1 1 1   19   12   27 o   20.386   5.6222   3.8202   3.2003   3.4086   5.5657   4.0236   3.9117   20.776   8.4726   19.995   7.3925 0.7814465 11.24434 
1 1 1   19   12   28 o   25.364   6.2382   7.8014   3.8817   7.8571   5.3711   7.7405   5.6161   25.435   8.7353   25.292   8.9082 0.1433773 12.47647 
1 1 1   19   12   29 o   57.442   3.9411   36.073   4.4854   30.110   6.1752   42.732   6.5258   52.100   5.9263   62.785   5.1969 -10.68498 7.882234 
1 1 1   19   12   30 o   26.168   7.5127   8.7461   6.0681   9.8604   9.5053   7.9797   7.8835   27.021   11.055   25.315   10.176 1.706440 15.02535 
1 1 1   19   12   31 o   20.566   6.5087   1.5196   5.5490  -1.9690   9.0241   3.6407   7.0366   19.762   9.2383   21.370   9.1709 -1.608404 13.01734 
1 1 1   19   12   32 o   31.200   11.581   15.614   9.6196   15.614   9.6196  ?   ?    31.200   11.581  ?   ?       ?      ? 
1 1 1   19   12   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13    0 o   24.446   10.084   8.5651   4.8636   8.5651   4.8636   8.5651   4.8636   24.446   10.084   24.446   10.084 0.000000 0.000000 
1 1 1   19   13    1 o   34.447   5.3888   12.621   3.6297   15.811   5.3327   9.8669   4.9544   38.603   7.1754   30.291   8.0417 8.311501 10.77758 
1 1 1   19   13    2 o   75.688   2.6892   57.810   4.0689   56.388   5.7914   59.197   5.7180   74.756   3.8735   76.620   3.7314 -1.864349 5.378419 
1 1 1   19   13    3 o  102.646   2.4410  105.311   4.5634  108.110   8.4706  104.166   5.4166  103.449   4.0941  101.842   2.6593 1.606865 4.881936 
1 1 1   19   13    4 o   92.020   4.2331   81.644   4.7649   93.051   15.112   80.385   5.0210   94.602   7.9873   89.438   2.8069 5.163979 8.466146 
1 1 1   19   13    5 o   91.238   4.0945   76.982   4.6691   95.990   14.766   74.870   4.9216   96.174   7.6765   86.303   2.8514 9.870659 8.188957 
1 1 1   19   13    6 o   87.092   2.6559   74.900   4.1077   80.210   8.0250   73.015   4.7816   88.959   4.5105   85.226   2.8053 3.733192 5.311720 
1 1 1   19   13    7 o   28.159   6.3070   7.9784   3.6882   9.0584   7.0231   7.5672   4.3338   29.683   9.9909   26.636   7.7004 3.047138 12.61408 
1 1 1   19   13    8 o   73.081   2.9273   50.857   3.8567   61.667   7.5465   47.035   4.4869   77.853   4.8467   68.309   3.2842 9.543320 5.854592 
1 1 1   19   13    9 o   89.864   3.0570   83.547   4.3920   79.248   9.6631   84.666   4.9307   87.976   5.4919   91.752   2.6870 -3.776337 6.113976 
1 1 1   19   13   10 o   61.041   4.2762   37.447   3.6725   39.790   9.7157   37.057   3.9668   61.481   7.9014   60.601   3.2729 0.8803329 8.552393 
1 1 1   19   13   11 o   99.954   2.9480  105.394   4.3163   95.564   10.487  107.399   4.7361   96.512   5.4331  103.395   2.2903 -6.883133 5.896070 
1 1 1   19   13   12 o   68.029   3.0629   48.046   3.4993   45.202   7.1796   48.932   4.0075   66.365   5.4092   69.693   2.8751 -3.327911 6.125804 
1 1 1   19   13   13 o   77.237   2.7854   61.531   3.6533   58.566   7.4047   62.485   4.2001   75.687   4.8917   78.787   2.6655 -3.099678 5.570778 
1 1 1   19   13   14 o   65.818   3.1952   42.069   3.8687   49.729   7.2679   39.040   4.5699   69.574   5.2232   62.062   3.6818 7.512112 6.390388 
1 1 1   19   13   15 o   15.795   5.1035  -2.2797   3.3488  -3.6610   6.1337  -1.6931   3.9971   17.091   7.8415   14.500   6.5340 2.590515 10.20697 
1 1 1   19   13   16 o   65.468   4.3173   44.720   4.1512   44.429   10.222   44.777   4.5427   64.448   7.9300   66.487   3.4162 -2.039047 8.634579 
1 1 1   19   13   17 o   79.189   2.8432   65.179   4.0451   61.160   7.4876   66.836   4.8069   77.071   4.8576   81.308   2.9560 -4.237358 5.686332 
1 1 1   19   13   18 o   41.225   4.7644   18.146   3.6699   18.838   6.1506   17.763   4.5732   41.179   7.7526   41.271   5.5404 -0.9217453E-01 9.528848 
1 1 1   19   13   19 o   87.656   2.6965   78.586   4.6600   77.039   7.1798   79.712   6.1254   86.756   4.1380   88.556   3.4585 -1.800117 5.392958 
1 1 1   19   13   20 o   47.667   4.4951   26.222   3.7730   18.407   6.1388   30.966   4.7830   40.486   7.8620   54.848   4.3603 -14.36160 8.990128 
1 1 1   19   13   21 o   57.059   3.4211   33.815   3.9000   35.395   5.4997   32.218   5.5312   58.457   4.7041   55.661   4.9686 2.795731 6.842203 
1 1 1   19   13   22 o   28.574   5.8167   9.4654   3.8349   4.1694   5.8097   13.555   5.1052   22.455   8.8357   34.693   7.5674 -12.23803 11.63334 
1 1 1   19   13   23 o   62.317   3.4492   40.445   4.2299   41.002   6.6080   40.058   5.5056   62.450   5.2906   62.184   4.4268 0.2662811 6.898377 
1 1 1   19   13   24 o   28.646   5.7959   9.4148   3.3343   10.407   5.8680   8.9418   4.0520   29.388   9.0761   27.904   7.2108 1.484058 11.59188 
1 1 1   19   13   25 o   63.541   3.0952   40.795   3.7390   46.546   6.5349   37.996   4.5589   66.412   4.9199   60.670   3.7571 5.742138 6.190471 
1 1 1   19   13   26 o   25.079   6.2864   7.1962   3.5330   4.9008   8.5310   7.6714   3.8815   24.451   10.278   25.706   7.2415 -1.255032 12.57274 
1 1 1   19   13   27 o   45.510   6.0576   24.836   3.9391   24.766   9.7300   24.850   4.3079   42.396   11.276   48.624   4.4298 -6.228252 12.11510 
1 1 1   19   13   28 o   18.219   5.4846   0.8191   3.6244   4.4334   5.3908  -2.1623   4.8962   21.304   8.4705   15.134   6.9697 6.170254 10.96929 
1 1 1   19   13   29 o   25.191   7.2550   7.6147   5.7271   7.9853   8.6253   7.3225   7.6592   25.589   10.510   24.793   10.004 0.7956467 14.50992 
1 1 1   19   13   30 o   26.789   7.0734   9.4636   5.7331   1.4610   9.2731   14.415   7.2941   21.663   9.8400   31.915   10.164 -10.25117 14.14673 
1 1 1   19   13   31 o   19.753   9.2521  -2.0601   9.1523  -2.0601   9.1523  ?   ?    19.753   9.2521  ?   ?       ?      ? 
1 1 1   19   13   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14    0 f   9.0020   6.3923  -4.8262   4.4733  -4.8262   4.4733  -4.8262   4.4733   9.0020   6.3923   9.0020   6.3923 0.000000 0.000000 
1 1 1   19   14    1 o   53.183   3.2751   27.884   3.3951   38.464   5.2573   20.315   4.4466   61.654   4.2635   44.712   4.9726 16.94249 6.550128 
1 1 1   19   14    2 o   35.055   4.5132   12.564   3.0649   16.148   4.6797   9.8707   4.0559   39.732   5.8890   30.377   6.8407 9.355606 9.026358 
1 1 1   19   14    3 o   46.900   3.8936   22.671   3.4481   21.731   5.8756   23.164   4.2585   45.989   6.3881   47.811   4.4534 -1.822197 7.787159 
1 1 1   19   14    4 o   56.622   4.2261   34.039   3.7607   30.874   8.3390   34.847   4.2135   54.473   7.6543   58.771   3.5847 -4.298252 8.452144 
1 1 1   19   14    5 f  109.395   2.1038  118.934   4.3400  124.907   7.5995  116.044   5.2869  111.299   3.4140  107.491   2.4592 3.807846 4.207520 
1 1 1   19   14    6 o   70.827   2.7967   50.372   3.7012   51.818   6.5620   49.697   4.4823   71.425   4.5936   70.229   3.1912 1.195290 5.593326 
1 1 1   19   14    7 o  119.822   2.4918  142.765   5.3154  149.852   10.294  140.189   6.2069  121.562   4.2341  118.082   2.6282 3.479813 4.983505 
1 1 1   19   14    8 o   45.615   3.7250   20.618   3.2602   23.641   5.5933   19.062   4.0122   47.952   5.8321   43.277   4.6355 4.674957 7.449927 
1 1 1   19   14    9 o   69.129   3.0556   46.368   3.5491   52.696   7.6264   44.619   4.0098   71.721   5.3167   66.536   3.0132 5.184250 6.111218 
1 1 1   19   14   10 o   65.298   3.0029   42.691   3.3720   44.571   6.8689   42.093   3.8704   65.973   5.2059   64.623   2.9946 1.349922 6.005733 
1 1 1   19   14   11 o   42.853   4.5160   18.164   3.7330   22.439   6.3822   15.940   4.6023   46.387   6.8794   39.320   5.8523 7.066265 9.031899 
1 1 1   19   14   12 o   42.876   4.3748   18.263   3.4690   21.155   6.4204   17.071   4.1226   44.924   7.1459   40.828   5.0488 4.095547 8.749528 
1 1 1   19   14   13 o   58.520   3.5643   33.981   3.6593   37.562   7.3223   32.788   4.2247   60.174   6.0843   56.867   3.7146 3.307640 7.128578 
1 1 1   19   14   14 o   70.582   2.9006   50.360   3.5236   51.394   7.1264   50.026   4.0538   70.743   5.0368   70.420   2.8783 0.3230743 5.801198 
1 1 1   19   14   15 o   82.120   2.5907   68.802   3.6600   67.697   7.3430   69.167   4.2218   81.369   4.5121   82.870   2.5472 -1.501549 5.181481 
1 1 1   19   14   16 o   91.187   2.3438   88.673   3.8046   74.173   6.9212   94.952   4.5545   85.260   4.0589   97.114   2.3449 -11.85377 4.687544 
1 1 1   19   14   17 o  114.741   2.2038  134.149   4.4948  131.828   8.5788  135.027   5.2770  113.697   3.7727  115.784   2.2788 -2.087051 4.407508 
1 1 1   19   14   18 o   70.822   3.0672   55.237   3.6993   43.840   7.0655   59.540   4.3419   64.904   5.4431   76.741   2.8289 -11.83778 6.134352 
1 1 1   19   14   19 o   25.008   5.8163   5.9363   3.2284   9.8614   5.7496   4.1288   3.9016   29.360   8.9672   20.655   7.4098 8.705374 11.63253 
1 1 1   19   14   20 o   34.971   4.9328   12.697   3.1091   16.125   5.7320   11.268   3.7007   37.737   7.8543   32.204   5.9698 5.533180 9.865518 
1 1 1   19   14   21 o   25.607   5.7706   7.2794   3.2507   6.7899   5.5939   7.5290   3.9944   25.268   8.8915   25.947   7.3581 -0.6785660 11.54128 
1 1 1   19   14   22 o   42.420   4.7577   19.981   3.4966   18.761   6.4674   20.485   4.1565   40.418   8.2859   44.422   4.6783 -4.004726 9.515447 
1 1 1   19   14   23 o   47.260   4.1853   23.811   3.5079   24.054   6.7051   23.720   4.1162   46.695   7.1797   47.824   4.3035 -1.129326 8.370654 
1 1 1   19   14   24 o   39.097   4.7615   16.109   3.3969   19.747   6.1790   14.533   4.0666   41.300   7.7661   36.894   5.5113 4.406281 9.522905 
1 1 1   19   14   25 o   21.128   5.6528   4.3109   3.0158   4.3001   5.9272   4.3146   3.5032   22.071   8.8438   20.186   7.0428 1.884958 11.30554 
1 1 1   19   14   26 o   26.255   6.7801   3.2215   4.9835   18.020   8.9877  -3.3481   5.9883   36.214   11.242   16.296   7.5821 19.91732 13.56027 
1 1 1   19   14   27 o   22.143   6.6922   2.9919   4.7116   6.4872   9.1311   1.7235   5.5005   25.328   10.639   18.958   8.1211 6.369432 13.38441 
1 1 1   19   14   28 o   24.218   7.0875   4.6652   5.6479   12.005   9.1283   0.1124   7.1892   29.049   11.154   19.388   8.7482 9.661901 14.17509 
1 1 1   19   14   29 o   22.894   6.8131   4.4447   4.7006   8.5313   9.3651   3.0685   5.4349   26.054   10.849   19.735   8.2444 6.318914 13.62625 
1 1 1   19   14   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   15    0 o   79.473   3.3653   63.759   5.3283   63.759   5.3283   63.759   5.3283   79.473   3.3653   79.473   3.3653 0.000000 0.000000 
1 1 1   19   15    1 o   78.589   2.3255   62.287   3.6352   71.053   5.2197   54.030   5.0657   83.995   3.1072   73.183   3.4610 10.81194 4.651091 
1 1 1   19   15    2 o   41.472   3.5364   17.512   2.9288   17.665   4.2682   17.375   4.0261   41.624   5.1271   41.320   4.8720 0.3046417 7.072704 
1 1 1   19   15    3 o  133.543   1.8777  177.736   4.8050  184.698   8.1152  173.978   5.9625  135.442   2.9958  131.645   2.2646 3.797836 3.755453 
1 1 1   19   15    4 o   38.868   4.5387   15.857   3.2484   15.717   5.5511   15.930   4.0059   38.218   7.5306   39.518   5.0685 -1.299747 9.077441 
1 1 1   19   15    5 o  156.154   2.2822  239.501   5.9492  257.643   12.756  234.458   6.7254  159.487   3.9990  152.822   2.2004 6.664703 4.564418 
1 1 1   19   15    6 o   39.696   4.3404   15.623   3.3221   18.648   5.6647   14.037   4.1014   42.399   6.6802   36.993   5.5435 5.406120 8.680754 
1 1 1   19   15    7 o   93.743   2.2263   85.790   3.9076   96.679   7.0435   80.949   4.6966   97.779   3.6017   89.706   2.6178 8.072868 4.452555 
1 1 1   19   15    8 o   87.584   2.4543   78.169   3.8893   75.989   7.1961   79.068   4.6227   86.513   4.1590   88.654   2.6071 -2.141594 4.908598 
1 1 1   19   15    9 o   64.699   4.0963   38.821   3.9180   49.928   10.212   36.904   4.2426   68.983   7.4020   60.415   3.5112 8.568207 8.192565 
1 1 1   19   15   10 f   86.904   2.6709   79.003   4.1858   70.545   7.6032   82.682   5.0140   83.196   4.5695   90.611   2.7668 -7.415428 5.341825 
1 1 1   19   15   11 f   33.061   5.3800   13.145   3.0748   8.5567   6.6457   14.395   3.4683   28.567   9.7188   37.556   4.6175 -8.989098 10.75997 
1 1 1   19   15   12 o   23.016   5.8922   4.4344   2.9878   6.4054   6.5096   3.9084   3.3629   25.993   9.5466   20.040   6.9091 5.952911 11.78443 
1 1 1   19   15   13 o   85.676   2.5148   72.961   3.8401   77.584   7.4425   71.284   4.4829   87.239   4.2656   84.112   2.6649 3.127701 5.029560 
1 1 1   19   15   14 o   64.384   3.0290   42.426   3.4034   42.020   6.6884   42.568   3.9535   63.858   5.2369   64.911   3.0454 -1.053024 6.058042 
1 1 1   19   15   15 o   18.038   5.4725   0.3733   3.0081   2.0876   6.3327  -0.1262   3.4184   21.399   8.9168   14.678   6.3470 6.721271 10.94506 
1 1 1   19   15   16 o   83.773   2.7964   74.759   4.3007   63.355   7.4438   80.472   5.2690   78.379   4.7486   89.168   2.9546 -10.78880 5.592737 
1 1 1   19   15   17 o   25.622   5.6752   6.0930   3.3611   11.583   5.4831   2.7886   4.2540   31.912   8.4544   19.332   7.5732 12.58064 11.35035 
1 1 1   19   15   18 o   89.906   2.5779   83.389   4.3295   79.500   7.5227   85.315   5.2943   87.999   4.2743   91.812   2.8832 -3.812637 5.155835 
1 1 1   19   15   19 o   40.342   5.3025   20.106   3.8714   11.693   6.3288   25.137   4.8938   31.532   9.3640   49.152   4.9783 -17.61947 10.60504 
1 1 1   19   15   20 o   97.198   2.5794   97.842   4.8715   89.948   7.6844  103.147   6.2989   93.607   4.1046  100.789   3.1248 -7.182144 5.158723 
1 1 1   19   15   21 o   31.897   5.9514   11.812   3.8006   11.395   6.0962   12.077   4.8610   31.147   9.1744   32.647   7.5832 -1.499641 11.90275 
1 1 1   19   15   22 o   30.769   5.9797   11.151   3.7711   10.960   5.7838   11.293   4.9738   30.356   8.9347   31.182   7.9498 -0.8262997 11.95941 
1 1 1   19   15   23 o   43.030   4.5127   19.638   3.7999   22.668   6.1829   17.798   4.8170   45.387   6.8112   40.673   5.9216 4.714104 9.025426 
1 1 1   19   15   24 o   21.934   5.7687   3.4499   3.5462   9.1310   5.7384  -0.0604   4.5107   27.519   9.0310   16.349   7.1800 11.16936 11.53741 
1 1 1   19   15   25 o   14.031   4.7440  -4.1736   3.1776  -4.6161   6.4005  -4.0289   3.6605   16.258   7.6373   11.803   5.6296 4.455123 9.487903 
1 1 1   19   15   26 o   24.738   6.7792   3.4584   3.8150   15.104   9.4136   1.1698   4.1731   32.668   11.531   16.809   7.1327 15.85837 13.55832 
1 1 1   19   15   27 f   22.277   6.5042   3.9481   3.6868   7.4377   9.1502   3.2718   4.0282   25.723   10.719   18.832   7.3711 6.891285 13.00848 
1 1 1   19   15   28 o   29.703   11.241   13.032   9.1633   13.032   9.1633  ?   ?    29.703   11.241  ?   ?       ?      ? 
1 1 1   19   15   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   15   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   15   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   15   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16    0 o  184.716   2.3588  342.155   8.7111  342.155   8.7111  342.155   8.7111  184.716   2.3588  184.716   2.3588 0.000000 0.000000 
1 1 1   19   16    1 o   16.687   5.0609   0.0492   3.0272   0.0986   4.2318  -0.0024   4.3321   16.643   7.1260   16.731   7.1884 -0.8816147E-01 10.12188 
1 1 1   19   16    2 o  168.367   1.7938  284.470   5.8273  287.049   9.6183  282.974   7.3246  168.850   2.8482  167.883   2.1815 0.9676514 3.587605 
1 1 1   19   16    3 o   45.165   3.6760   19.931   3.2215   24.848   5.4198   17.245   4.0061   49.216   5.5061   41.113   4.8720 8.102779 7.352092 
1 1 1   19   16    4 o  114.218   2.3823  134.656   4.7795  125.537   9.1706  138.056   5.6003  111.228   4.1224  117.208   2.3890 -5.979965 4.764642 
1 1 1   19   16    5 o  136.093   2.3688  187.110   5.3136  186.898   11.384  187.169   6.0083  135.666   4.1956  136.520   2.2005 -0.8535614 4.737698 
1 1 1   19   16    6 o   20.815   5.3377   3.7357   3.0649  -0.2454   5.1520   5.9163   3.8130   17.936   7.7744   23.694   7.3160 -5.758118 10.67546 
1 1 1   19   16    7 o  153.551   1.7744  238.414   5.0567  233.592   8.9752  240.656   6.1206  152.244   2.9476  154.859   1.9762 -2.615509 3.548774 
1 1 1   19   16    8 o  101.255   2.3588  104.394   4.5402  100.855   7.6569  106.312   5.6385   99.756   3.8378  102.754   2.7437 -2.998276 4.717671 
1 1 1   19   16    9 o   68.303   2.8688   46.424   3.3461   49.254   6.9138   45.558   3.8238   69.368   4.9835   67.239   2.8434 2.128555 5.737617 
1 1 1   19   16   10 o   72.604   2.6530   54.556   3.3759   51.118   6.5028   55.824   3.9499   70.754   4.5954   74.454   2.6526 -3.700005 5.306008 
1 1 1   19   16   11 o   16.021   5.1336  -1.0519   3.0882 -12.4945   8.1948   0.8422   3.3341   16.388   7.9531   15.655   6.4933 0.7327719 10.26711 
1 1 1   19   16   12 o   53.797   3.6400   32.792   3.1285   24.544   6.4100   35.371   3.5845   48.412   6.6203   59.182   3.0283 -10.77028 7.280055 
1 1 1   19   16   13 f   39.869   5.1672   18.646   3.5075   13.847   6.5525   20.574   4.1526   34.921   9.2378   44.818   4.6327 -9.896786 10.33438 
1 1 1   19   16   14 o   97.054   2.4120   91.388   4.2672  105.891   8.1190   85.853   5.0158  101.883   3.9845   92.226   2.7193 9.657616 4.823958 
1 1 1   19   16   15 o   21.823   5.5913   4.2489   3.4639  -0.8091   5.7147   7.1865   4.3552   18.113   8.0077   25.534   7.8057 -7.420340 11.18269 
1 1 1   19   16   16 o   91.740   2.4148   87.249   4.0212   81.236   7.3079   89.861   4.8158   89.106   4.1006   94.373   2.5514 -5.267006 4.829617 
1 1 1   19   16   17 o   50.012   5.2958   26.566   3.5168   28.379   9.4248   26.273   3.7906   49.278   9.9113   50.746   3.7348 -1.468056 10.59168 
1 1 1   19   16   18 o   75.194   2.8027   58.363   3.6734   57.181   7.2048   58.778   4.2701   74.207   4.8545   76.181   2.8026 -1.973663 5.605433 
1 1 1   19   16   19 o   19.928   5.6648   2.8278   3.2964   1.2515   6.1380   3.4668   3.9078   20.171   8.6078   19.684   7.3666 0.4869995 11.32966 
1 1 1   19   16   20 o   24.151   5.8038   6.3519   3.2471   4.8397   6.0470   6.9645   3.8491   23.316   9.0506   24.986   7.2678 -1.670057 11.60757 
1 1 1   19   16   21 o   24.349   5.9213   5.2881   3.2723   10.264   6.1441   3.3179   3.8663   29.413   9.3243   19.285   7.3010 10.12736 11.84265 
1 1 1   19   16   22 o   41.328   4.6023   19.301   3.3218   17.484   5.9932   20.106   3.9909   38.763   8.0035   43.893   4.5462 -5.130489 9.204591 
1 1 1   19   16   23 o   21.892   6.0235   3.8006   3.5698   7.3205   6.4371   2.2373   4.2900   25.519   9.4736   18.265   7.4419 7.254257 12.04702 
1 1 1   19   16   24 f   46.418   3.9817   21.947   3.4864   26.907   6.2636   19.720   4.1966   49.607   6.3133   43.230   4.8538 6.376675 7.963461 
1 1 1   19   16   25 o   28.878   5.9512   9.3903   3.5074   13.404   6.0893   7.3975   4.2906   32.730   9.0186   25.027   7.7674 7.702850 11.90245 
1 1 1   19   16   26 o   22.552   6.6218  -1.2295   4.6848   14.111   9.3859  -6.3193   5.4064   31.362   11.469   13.743   6.6229 17.61930 13.24360 
1 1 1   19   16   27 o   17.463   8.4198   0.0000   0.0000  ?   ?   -7.6398   8.7648  ?   ?    17.463   8.4198      ?      ? 
1 1 1   19   16   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   17    0 o   85.612   2.9677   73.843   5.0680   73.843   5.0680   73.843   5.0680   85.612   2.9677   85.612   2.9677 0.000000 0.000000 
1 1 1   19   17    1 o  130.865   1.6719  171.941   4.3471  173.563   6.5468  170.661   5.8138  131.381   2.4915  130.349   2.2301 1.031906 3.343802 
1 1 1   19   17    2 o  114.326   1.9765  132.486   4.3457  128.366   7.1511  134.898   5.4721  112.794   3.1700  115.858   2.3615 -3.063332 3.952935 
1 1 1   19   17    3 o  114.852   2.0161  132.192   4.4019  135.052   7.5317  130.709   5.4249  115.664   3.2558  114.039   2.3785 1.624664 4.032105 
1 1 1   19   17    4 o   82.197   2.4247   68.274   3.7856   68.296   6.4532   68.262   4.6744   82.071   3.9314   82.322   2.8391 -0.2507095 4.849408 
1 1 1   19   17    5 o   84.031   4.1470   74.539   4.2764   70.531   12.857   75.038   4.5347   81.708   7.8674   86.353   2.6256 -4.645096 8.294005 
1 1 1   19   17    6 o   55.146   3.8062   31.922   3.9678   28.933   6.6304   33.589   4.9524   52.831   6.2751   57.462   4.3093 -4.631203 7.612303 
1 1 1   19   17    7 o   86.104   2.4749   75.061   3.9300   74.874   7.0825   75.145   4.7239   85.831   4.1258   86.377   2.7345 -0.5452957 4.949723 
1 1 1   19   17    8 o   30.924   5.6152   8.0689   3.5518   18.719   6.5334   3.6006   4.2318   41.295   8.2021   20.554   7.6711 20.74071 11.23037 
1 1 1   19   17    9 o   66.944   2.9127   44.882   3.3579   47.053   6.8309   44.190   3.8560   67.705   5.0446   66.184   2.9131 1.520889 5.825340 
1 1 1   19   17   10 o   59.371   3.0687   36.630   3.0958   34.646   6.2511   37.274   3.5636   57.968   5.3918   60.774   2.9318 -2.806339 6.137349 
1 1 1   19   17   11 o   18.413   5.3623   1.6631   3.0811  -0.6080   5.6681   2.6156   3.6708   18.372   8.0586   18.454   7.0765 -0.8172035E-01 10.72464 
1 1 1   19   17   12 o   64.906   3.0020   43.169   3.6035   42.623   6.4368   43.419   4.3488   64.344   5.0018   65.468   3.3213 -1.124016 6.004088 
1 1 1   19   17   13 o   80.494   2.4692   65.169   3.4925   67.248   6.8682   64.444   4.0560   81.051   4.2370   79.938   2.5370 1.112457 4.938437 
1 1 1   19   17   14 o   67.815   2.9249   51.409   3.5039   36.635   6.1004   58.683   4.2804   59.444   5.1312   76.186   2.8092 -16.74215 5.849855 
1 1 1   19   17   15 o   77.769   2.6265   64.177   3.5628   56.220   6.7767   67.216   4.1883   73.921   4.5837   81.617   2.5658 -7.696564 5.253016 
1 1 1   19   17   16 o   36.425   5.0500   16.305   3.1768   10.559   5.9346   18.613   3.7610   30.312   9.0811   42.537   4.4208 -12.22541 10.09998 
1 1 1   19   17   17 o   38.457   5.9646   16.260   3.2657   17.403   8.8575   16.080   3.5132   37.446   11.068   39.468   4.4507 -2.021130 11.92922 
1 1 1   19   17   18 o   49.896   3.7106   27.304   3.2175   23.079   6.0542   28.967   3.7984   46.504   6.5093   53.287   3.5641 -6.782890 7.421129 
1 1 1   19   17   19 o   69.382   3.0832   47.801   4.0347   55.170   7.1900   44.414   4.8746   72.849   4.9348   65.916   3.6976 6.933540 6.166429 
1 1 1   19   17   20 o   38.571   4.8474   16.472   3.3317   16.141   6.0256   16.617   3.9985   37.293   8.2957   39.850   5.0169 -2.556450 9.694779 
1 1 1   19   17   21 o   69.159   2.9991   48.772   3.9329   52.303   6.8250   47.016   4.8123   70.632   4.8314   67.687   3.5548 2.944504 5.998270 
1 1 1   19   17   22 o   12.375   4.2681  -6.8214   3.2655 -11.7058   5.9912  -4.7572   3.8949   12.841   6.3451   11.909   5.7102 0.9317770 8.536245 
1 1 1   19   17   23 o   18.261   5.5006   1.3032   3.3156   2.1770   5.9022   0.9003   4.0077   20.100   8.5035   16.422   6.9798 3.678268 11.00124 
1 1 1   19   17   24 o   47.600   3.9758   23.178   3.6267   29.003   6.3083   20.302   4.4325   51.514   6.1229   43.686   5.0731 7.827709 7.951510 
1 1 1   19   17   25 o   22.669   7.0455   1.5256   6.1456  -2.5437   7.9519   7.5612   9.6843   19.018   8.8054   26.320   11.001 -7.302568 14.09101 
1 1 1   19   17   26 o   50.173   10.519   0.0000   0.0000  ?   ?    34.158   10.218  ?   ?    50.173   10.519      ?      ? 
1 1 1   19   17   27 o   28.532   11.135   0.0000   0.0000  ?   ?    11.751   9.1775  ?   ?    28.532   11.135      ?      ? 
1 1 1   19   17   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   17   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   17   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   17   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   18    0 o   36.940   6.5164   14.965   4.3975   14.965   4.3975   14.965   4.3975   36.940   6.5164   36.940   6.5164 0.000000 0.000000 
1 1 1   19   18    1 o   98.421   1.8956   97.408   3.6973   98.333   5.6328   96.709   4.9007   98.787   2.8510   98.054   2.4990 0.7330093 3.791167 
1 1 1   19   18    2 o   71.702   2.5954   50.790   3.5501   56.284   6.1354   48.024   4.3529   74.428   4.1217   68.976   3.1553 5.452248 5.190797 
1 1 1   19   18    3 o  132.188   1.8744  174.727   4.7476  180.022   8.0027  171.851   5.8975  133.601   2.9950  130.775   2.2548 2.826294 3.748889 
1 1 1   19   18    4 o   71.969   2.6634   54.162   3.5558   47.834   6.1266   57.376   4.3665   68.499   4.4721   75.440   2.8941 -6.941284 5.326835 
1 1 1   19   18    5 o  122.689   2.0717  152.931   5.0173  144.089   7.6099  159.730   6.6731  119.434   3.1858  125.944   2.6492 -6.510361 4.143419 
1 1 1   19   18    6 o   48.665   4.7795   26.656   3.9364   21.491   7.2202   28.840   4.6956   44.156   8.4783   53.174   4.4153 -9.017982 9.559091 
1 1 1   19   18    7 o  108.599   2.2109   0.0000   0.0000  ?   ?   118.543   4.8021  ?   ?   108.599   2.2109      ?      ? 
1 1 1   19   18    8 o   67.234   3.0300   46.801   3.3169   44.833   7.1319   47.345   3.7468   65.933   5.4084   68.534   2.7335 -2.600700 6.059953 
1 1 1   19   18    9 o   81.414   2.6475   68.432   4.0841   63.578   6.8539   71.105   5.0855   78.926   4.3420   83.903   3.0306 -4.977264 5.295057 
1 1 1   19   18   10 o  123.579   2.0942  153.397   4.8296  156.674   8.5698  151.872   5.8464  124.322   3.4466  122.836   2.3798 1.485359 4.188376 
1 1 1   19   18   11 o   17.074   4.9276   1.2962   2.7656  -4.2657   5.4514   3.2237   3.2092   15.465   7.2102   18.683   6.7184 -3.217979 9.855170 
1 1 1   19   18   12 o  131.144   1.9888  176.814   4.7583  166.483   8.6075  181.360   5.7100  128.035   3.3614  134.252   2.1266 -6.216934 3.977604 
1 1 1   19   18   13 o   25.007   5.7021   5.5496   2.9638   10.307   5.8567   3.9119   3.4362   30.073   9.0237   19.941   6.9735 10.13216 11.40426 
1 1 1   19   18   14 o   80.467   2.4872   66.339   3.5897   64.730   6.7373   66.977   4.2420   79.475   4.2386   81.459   2.6037 -1.984184 4.974486 
1 1 1   19   18   15 o   73.185   2.8159   55.279   3.5506   53.939   7.0797   55.729   4.1041   72.144   4.9066   74.225   2.7646 -2.080833 5.631885 
1 1 1   19   18   16 o   41.644   5.9167   19.035   3.3462   20.408   9.2143   18.826   3.5913   40.511   11.064   42.777   4.1977 -2.266724 11.83335 
1 1 1   19   18   17 o   62.386   4.1783   38.954   3.9087   44.408   9.6809   37.892   4.2724   63.803   7.5866   60.968   3.5038 2.834446 8.356597 
1 1 1   19   18   18 f   43.482   4.2401   18.978   3.5377   23.821   6.1388   16.570   4.3288   47.207   6.5020   39.757   5.4440 7.449749 8.480175 
1 1 1   19   18   19 o   42.873   5.0506   21.165   3.9026   17.716   6.5734   23.042   4.8497   38.885   8.6752   46.861   5.1746 -7.976322 10.10128 
1 1 1   19   18   20 o   66.095   3.2774   45.921   4.1844   44.332   6.7840   46.897   5.3161   64.779   5.2363   67.411   3.9430 -2.632225 6.554861 
1 1 1   19   18   21 o   58.033   3.2611   33.122   3.6300   43.330   6.3265   28.112   4.4322   64.096   4.9351   51.970   4.2642 12.12611 6.522147 
1 1 1   19   18   22 o   37.310   5.2343   15.822   3.4854   16.117   6.4828   15.701   4.1336   36.265   8.9750   38.354   5.3888 -2.088757 10.46850 
1 1 1   19   18   23 o   22.587   6.0282   4.5658   3.8329   8.5230   5.8818   1.6448   5.0533   26.612   9.1409   18.562   7.8614 8.049458 12.05645 
1 1 1   19   18   24 o   71.358   5.1519   58.483   7.2964   62.508   10.026   53.951   10.639   74.655   6.7149   68.061   7.8154 6.593742 10.30389 
1 1 1   19   18   25 o   30.868   7.5379   13.375   5.6676   13.057   8.2760   13.657   7.7775   30.444   10.805   31.293   10.514 -0.8490200 15.07590 
1 1 1   19   18   26 f   46.464   9.3850   0.0000   0.0000  ?   ?    28.119   8.4159  ?   ?    46.464   9.3850      ?      ? 
1 1 1   19   18   27 f   15.631   7.5984   0.0000   0.0000  ?   ?   -8.6143   7.5341  ?   ?    15.631   7.5984      ?      ? 
1 1 1   19   18   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   18   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   18   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   19    0 o  143.294   2.4014  206.117   6.8778  206.117   6.8778  206.117   6.8778  143.294   2.4014  143.294   2.4014 0.000000 0.000000 
1 1 1   19   19    1 o   49.687   3.3503   25.551   3.1024   24.434   5.4157   26.097   3.7851   48.655   5.5654   50.720   3.7313 -2.065331 6.700515 
1 1 1   19   19    2 o  129.097   1.8964  168.802   4.7025  164.645   7.7741  171.201   5.9053  127.698   3.0439  130.496   2.2627 -2.797760 3.792773 
1 1 1   19   19    3 o  145.473   1.8235  213.851   5.0616  210.578   8.5136  215.640   6.2949  144.455   2.9468  146.492   2.1485 -2.036774 3.646902 
1 1 1   19   19    4 o   49.041   3.6205   25.173   3.3493   23.252   5.6523   26.212   4.1580   47.333   5.9707   50.748   4.0967 -3.414349 7.241046 
1 1 1   19   19    5 o  157.752   1.8942  247.163   5.8583  268.528   9.4101  233.643   7.4859  163.143   2.8840  152.362   2.4566 10.78081 3.788455 
1 1 1   19   19    6 o   22.940   5.5338   5.6499   2.9593  -0.3484   7.0455   6.9348   3.2608   20.588   9.0079   25.291   6.4303 -4.703053 11.06758 
1 1 1   19   19    7 o   48.949   3.3887   22.000   3.0392   31.369   5.9152   18.639   3.5425   55.131   5.3647   42.767   4.1417 12.36487 6.777400 
1 1 1   19   19    8 o   77.575   2.6827   60.376   3.8177   63.266   7.0250   59.165   4.5479   78.626   4.4674   76.524   2.9716 2.101700 5.365443 
1 1 1   19   19    9 o   26.329   6.1412   6.5213   3.0484   9.1844   7.4458   5.9850   3.3412   29.181   10.259   23.477   6.7529 5.704292 12.28233 
1 1 1   19   19   10 o   96.378   2.3377   92.868   3.9859   97.324   7.7872   91.286   4.6398   97.598   3.9894   95.158   2.4380 2.440033 4.675343 
1 1 1   19   19   11 o   25.438   4.9771   7.9899   3.0155   0.0468   5.6768   11.112   3.5592   18.702   8.1344   32.173   5.7375 -13.47154 9.954236 
1 1 1   19   19   12 o   26.290   5.0767   5.1067   2.8654   14.699   5.4247   1.3946   3.3747   36.297   7.7056   16.283   6.6118 20.01392 10.15340 
1 1 1   19   19   13 o   65.672   2.8636   42.380   3.3767   48.199   6.5578   40.281   3.9390   68.314   4.7997   63.030   3.1246 5.283428 5.727197 
1 1 1   19   19   14 o   39.632   4.7783   19.097   3.0670   13.142   5.9071   21.294   3.5887   33.672   8.7087   45.593   3.9356 -11.92096 9.556671 
1 1 1   19   19   15 o  128.980   2.0788  168.820   4.9531  168.373   8.8963  169.021   5.9628  128.510   3.4613  129.450   2.3031 -0.9395142 4.157533 
1 1 1   19   19   16 o   62.600   3.1787   41.172   3.7347   38.126   6.3670   42.770   4.6113   60.443   5.2669   64.757   3.5605 -4.313328 6.357456 
1 1 1   19   19   17 o  137.178   2.8952  187.242   6.1795  203.479   14.533  183.659   6.8274  139.548   5.2073  134.807   2.5323 4.741272 5.790377 
1 1 1   19   19   18 o   43.994   6.1560   25.709   3.8264   17.268   9.5412   27.327   4.1770   36.495   11.625   51.494   4.0558 -14.99899 12.31194 
1 1 1   19   19   19 o   89.818   2.6941   82.333   4.6042   85.585   7.8800   80.648   5.6734   90.762   4.3410   88.874   3.1919 1.888519 5.388175 
1 1 1   19   19   20 o   31.827   5.4823   11.017   3.1614   14.100   6.1202   9.8957   3.6921   34.016   8.8956   29.637   6.4102 4.378845 10.96460 
1 1 1   19   19   21 o   68.806   3.1673   52.461   3.8329   42.745   6.9956   56.629   4.5818   63.173   5.5369   74.440   3.0775 -11.26622 6.334650 
1 1 1   19   19   22 o   25.168   10.132   6.4549   7.8319   6.4549   7.8319  ?   ?    25.168   10.132  ?   ?       ?      ? 
1 1 1   19   19   23 o   50.046   7.1277   33.434   7.0007   45.447   9.7270   20.523   10.084   62.580   7.7716   37.512   11.951 25.06808 14.25548 
1 1 1   19   19   24 o   55.767   5.7080   37.073   6.3600   36.541   9.1337   37.573   8.8614   55.143   8.2818   56.391   7.8572 -1.247986 11.41592 
1 1 1   19   19   25 o   33.067   7.6148   15.219   6.2321   8.0805   8.4436   23.761   9.2366   25.643   10.443   40.492   11.085 -14.84908 15.22955 
1 1 1   19   19   26 o   29.334   11.176   0.0000   0.0000  ?   ?    12.760   9.1061  ?   ?    29.334   11.176      ?      ? 
1 1 1   19   19   27 o   20.989   9.5276   0.0000   0.0000  ?   ?    1.1692   8.6625  ?   ?    20.989   9.5276      ?      ? 
1 1 1   19   19   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   19   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   19   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   20    0 o   36.474   7.7360   15.522   4.4798   13.574   5.2249   20.926   8.7047   33.139   9.1289   39.810   12.492 0.000000 0.000000 
1 1 1   19   20    1 o   28.260   5.3249   8.3579   2.9200   10.236   5.1320   7.4589   3.5508   30.347   8.2431   26.173   6.7432 4.173880 10.64985 
1 1 1   19   20    2 o   53.527   3.1114   30.588   3.0637   25.582   5.2612   33.156   3.7686   49.815   5.2807   57.239   3.2920 -7.423878 6.222807 
1 1 1   19   20    3 o   27.718   5.1805   8.9909   2.9611   5.4370   5.1231   10.774   3.6285   23.696   8.4919   31.739   5.9362 -8.042950 10.36098 
1 1 1   19   20    4 o   32.953   5.1736   11.879   3.2950   12.242   5.0523   11.610   4.3466   33.261   7.7343   32.645   6.8734 0.6163254 10.34716 
1 1 1   19   20    5 o   64.947   2.7070   42.712   3.3507   43.596   5.6963   42.244   4.1433   65.292   4.3622   64.602   3.2068 0.6904373 5.414055 
1 1 1   19   20    6 o   58.343   5.6129   43.128   3.5002   29.586   10.588   44.790   3.7087   50.084   10.875   66.603   2.7842 -16.51862 11.22572 
1 1 1   19   20    7 f   23.059   5.6703   3.7489   3.3302   9.8056   5.6433   0.5126   4.1251   29.473   8.8606   16.645   7.0782 12.82874 11.34066 
1 1 1   19   20    8 o   94.508   2.3109   89.815   3.9020   92.492   7.4737   88.812   4.5750   95.161   3.9269   93.855   2.4373 1.306427 4.621743 
1 1 1   19   20    9 o   50.646   3.8910   28.709   3.4766   21.991   6.1921   31.802   4.2013   45.447   6.8124   55.845   3.7615 -10.39839 7.781926 
1 1 1   19   20   10 o   74.668   2.7582   58.911   3.4994   53.027   6.9697   60.894   4.0464   71.664   4.8628   77.673   2.6048 -6.009766 5.516471 
1 1 1   19   20   11 o   62.915   3.6593   42.605   3.5341   38.544   8.0419   43.577   3.9344   60.230   6.6760   65.600   2.9988 -5.370052 7.318559 
1 1 1   19   20   12 o   58.616   3.0620   34.695   3.2049   36.795   6.1757   33.921   3.7493   59.451   5.1939   57.781   3.2444 1.670544 6.123958 
1 1 1   19   20   13 o   33.151   5.3231   11.690   3.1438   14.086   6.1049   10.825   3.6675   34.770   8.7736   31.533   6.0306 3.236637 10.64630 
1 1 1   19   20   14 f   31.003   5.2398   11.201   3.0570   8.8968   5.7552   12.106   3.6081   27.968   9.0405   34.037   5.3001 -6.069004 10.47960 
1 1 1   19   20   15 o   45.048   4.6100   25.402   3.3540   14.232   5.8664   30.826   4.0880   35.172   8.4357   54.924   3.7215 -19.75253 9.220078 
1 1 1   19   20   16 o   27.905   5.7631   8.4949   3.1914   10.053   5.9236   7.8577   3.7882   29.356   9.1297   26.454   7.0359 2.902729 11.52627 
1 1 1   19   20   17 o   87.517   3.5686   81.853   4.5115   77.802   11.179   82.641   4.9309   84.766   6.5940   90.268   2.7313 -5.502281 7.137267 
1 1 1   19   20   18 o   21.241   5.7070   2.4018   3.0517   8.8389   6.2216   0.3624   3.5019   27.399   9.4022   15.083   6.4712 12.31544 11.41395 
1 1 1   19   20   19 o   53.800   3.5174   28.676   3.5695   36.440   6.4531   25.253   4.2847   58.389   5.5259   49.211   4.3534 9.177509 7.034754 
1 1 1   19   20   20 o   22.494   6.4832  -0.2531   3.4058   13.716   9.4094  -2.3591   3.6535   32.067   11.507   12.920   5.9770 19.14700 12.96647 
1 1 1   19   20   21 o   21.487   6.5490   1.8361   5.3564   5.3131   6.5924  -4.9184   9.1885   23.441   9.3523   19.532   9.1701 3.909340 13.09797 
1 1 1   19   20   22 o   54.270   6.0913   34.986   6.5466   33.488   8.6228   37.026   10.059   53.457   8.0653   55.083   9.1305 -1.626572 12.18256 
1 1 1   19   20   23 o   21.924   6.7237  -1.3872   5.7241   10.869   9.2801  -8.9137   7.2723   28.449   11.176   15.399   7.4791 13.05011 13.44746 
1 1 1   19   20   24 o   42.677   7.8518   26.409   6.8647   21.973   9.7549   30.761   9.6621   37.991   11.696   47.363   10.479 -9.371803 15.70358 
1 1 1   19   20   25 o   32.910   6.5960   10.464   5.0269   29.061   9.1023   2.3021   6.0298   46.207   10.126   19.612   8.4546 26.59440 13.19191 
1 1 1   19   20   26 o   33.983   11.380   0.0000   0.0000  ?   ?    17.848   9.1113  ?   ?    33.983   11.380      ?      ? 
1 1 1   19   20   27 o   21.038   9.6239   0.0000   0.0000  ?   ?    0.7658   9.1625  ?   ?    21.038   9.6239      ?      ? 
1 1 1   19   20   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   20   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   21    0 o   58.102   5.1926   38.569   4.0862   39.921   4.5308   32.677   9.4586   62.602   3.6445   53.602   9.7247 0.000000 0.000000 
1 1 1   19   21    1 o   20.408   5.4397   3.5030   2.9298   4.0816   4.8987   3.1808   3.6556   21.684   8.2156   19.132   7.1319 2.552023 10.87936 
1 1 1   19   21    2 o   33.840   4.7182   11.927   2.9448   14.409   5.1258   10.705   3.5977   36.139   7.3473   31.541   5.9214 4.597822 9.436377 
1 1 1   19   21    3 o   48.765   3.5666   24.299   3.4349   26.442   5.3780   22.824   4.4640   50.464   5.3285   47.065   4.7423 3.398605 7.133232 
1 1 1   19   21    4 o   37.577   4.1529   13.967   2.9859   17.718   5.2249   12.147   3.6386   40.961   6.3779   34.193   5.3207 6.768127 8.305852 
1 1 1   19   21    5 o   79.141   2.3957   64.210   3.6635   61.295   5.9319   66.008   4.6581   77.503   3.8269   80.778   2.8832 -3.274780 4.791454 
1 1 1   19   21    6 o   27.559   5.1979   8.9061   3.1382   4.1586   4.9724   12.049   4.0458   21.786   8.2704   33.332   6.2986 -11.54571 10.39581 
1 1 1   19   21    7 o   39.895   4.4524   18.006   3.0851   14.542   5.4754   19.617   3.7344   36.045   7.8151   43.745   4.2684 -7.699554 8.904753 
1 1 1   19   21    8 o   21.143   5.3115   0.4712   3.1111   10.167   5.7043  -3.6341   3.7117   29.913   8.8913   12.372   5.8131 17.54063 10.62296 
1 1 1   19   21    9 o   25.287   5.7406   7.1330   3.2821   5.1202   5.7302   8.1158   4.0040   23.562   8.8977   27.012   7.2558 -3.450417 11.48111 
1 1 1   19   21   10 o   37.517   4.9776   16.572   3.2194   12.673   5.9726   18.169   3.8223   33.067   8.8526   41.966   4.5540 -8.898796 9.955288 
1 1 1   19   21   11 o   33.466   5.2569   14.078   3.2652   8.2292   6.1194   16.406   3.8607   27.182   9.3251   39.750   4.8562 -12.56819 10.51378 
1 1 1   19   21   12 o   42.159   4.4954   21.662   3.1682   13.162   5.4401   26.024   3.8973   33.909   8.1173   50.408   3.8657 -16.49888 8.990779 
1 1 1   19   21   13 o   43.110   4.2453   19.128   3.3976   21.045   6.1648   18.292   4.0718   44.218   6.9709   42.001   4.8473 2.216854 8.490578 
1 1 1   19   21   14 o   68.229   2.8371   46.317   3.6297   51.997   6.5099   43.755   4.3724   70.902   4.5908   65.557   3.3349 5.345284 5.674210 
1 1 1   19   21   15 o   40.604   4.7393   18.514   3.2231   16.990   6.2607   19.063   3.7596   38.277   8.4067   42.931   4.3787 -4.653763 9.478665 
1 1 1   19   21   16 o   91.077   2.4218   87.604   4.0397   77.624   7.1178   92.347   4.9065   86.676   4.1060   95.478   2.5695 -8.801781 4.843666 
1 1 1   19   21   17 o   42.749   4.6241   0.0000   0.0000  ?   ?    19.113   3.9536  ?   ?    42.749   4.6241      ?      ? 
1 1 1   19   21   18 o   64.808   4.1409   44.516   3.8590   46.252   9.7635   44.195   4.2011   63.896   7.6401   65.719   3.1963 -1.823074 8.281753 
1 1 1   19   21   19 o   28.025   10.672   9.3768   8.3005   9.3768   8.3005  ?   ?    28.025   10.672  ?   ?       ?      ? 
1 1 1   19   21   20 o   24.554   7.3377   4.4023   6.3739   8.4446   8.8920   0.1304   9.1411   27.234   10.863   21.873   9.8674 5.361382 14.67546 
1 1 1   19   21   21 o   25.673   7.5753   6.6986   6.4772   6.9067   9.0197   6.4770   9.3074   25.764   10.683   25.582   10.743 0.1826057 15.15066 
1 1 1   19   21   22 o   28.970   7.1574   6.8847   6.2200  -4.5670   8.1451   22.905   9.6338   18.167   8.5577   39.773   11.475 -21.60581 14.31487 
1 1 1   19   21   23 o   26.017   10.658   0.0000   0.0000  ?   ?    8.3681   8.8465  ?   ?    26.017   10.658      ?      ? 
1 1 1   19   21   24 o   27.282   7.7446   10.216   6.5471   7.8375   9.7838   12.144   8.8106   25.665   10.907   28.899   10.998 -3.233437 15.48925 
1 1 1   19   21   25 o   21.931   9.8120   0.0000   0.0000  ?   ?    2.5494   8.8649  ?   ?    21.931   9.8120      ?      ? 
1 1 1   19   21   26 o   32.157   11.495   0.0000   0.0000  ?   ?    16.455   9.3821  ?   ?    32.157   11.495      ?      ? 
1 1 1   19   21   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   21   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   22    0 o  114.544   3.2686  132.840   6.5283  131.853   7.5761  135.688   12.865  114.250   3.3218  114.838   5.6304 0.000000 0.000000 
1 1 1   19   22    1 o   62.929   3.0039   40.989   3.5274   39.419   6.1515   41.759   4.3055   61.735   4.9822   64.124   3.3572 -2.388622 6.007757 
1 1 1   19   22    2 o   55.754   3.2141   31.359   3.3943   33.892   5.9174   30.117   4.1438   57.170   5.1752   54.337   3.8130 2.833729 6.428260 
1 1 1   19   22    3 o   66.063   2.9666   43.652   3.8660   51.299   6.1163   38.563   4.9890   70.720   4.3243   61.407   4.0623 9.313469 5.933114 
1 1 1   19   22    4 o   48.300   3.6946   24.279   3.3673   23.961   5.7800   24.442   4.1429   47.762   6.0508   48.838   4.2415 -1.076042 7.389300 
1 1 1   19   22    5 o   82.936   2.6204   70.311   4.2890   68.693   6.5783   71.507   5.6567   81.970   4.0127   83.902   3.3710 -1.932587 5.240718 
1 1 1   19   22    6 o   76.196   2.8704   57.862   4.2752   66.767   6.9874   52.533   5.4049   80.636   4.3326   71.756   3.7662 8.880699 5.740747 
1 1 1   19   22    7 o   67.751   4.0793   45.098   3.9243   52.840   10.465   43.832   4.2332   69.807   7.4955   65.696   3.2218 4.111610 8.158636 
1 1 1   19   22    8 o   44.110   4.4937   23.025   3.2500   16.492   5.9994   25.738   3.8665   38.076   8.1185   50.145   3.8553 -12.06955 8.987430 
1 1 1   19   22    9 o   19.966   5.5540   3.1344   3.2401   0.1549   5.9392   4.3969   3.8662   19.009   8.2940   20.924   7.3890 -1.915903 11.10801 
1 1 1   19   22   10 o   77.039   2.6224   59.483   3.6753   63.553   6.8879   57.862   4.3456   78.513   4.3865   75.566   2.8754 2.946877 5.244891 
1 1 1   19   22   11 f   68.463   2.9603   48.183   3.7538   48.092   6.7003   48.225   4.5318   68.065   4.9220   68.861   3.2906 -0.7957306 5.920640 
1 1 1   19   22   12 o   55.279   3.5427   32.135   3.5767   30.877   6.4638   32.690   4.2940   54.034   5.9812   56.523   3.7984 -2.488911 7.085412 
1 1 1   19   22   13 o   67.328   3.0004   46.432   3.7011   47.538   6.7745   45.961   4.4189   67.489   5.0190   67.167   3.2894 0.3220673 6.000875 
1 1 1   19   22   14 o   33.074   5.5352   14.170   3.3169   8.2594   7.0901   15.826   3.7529   27.214   9.9663   38.933   4.8197 -11.71861 11.07048 
1 1 1   19   22   15 o   29.043   5.6362   10.788   3.2675   5.0505   7.6324   12.075   3.6155   24.318   9.9201   33.769   5.3534 -9.450668 11.27244 
1 1 1   19   22   16 f   19.060   5.7031   2.2005   3.1877  -1.2543   7.8247   2.8880   3.4905   20.009   9.0723   18.112   6.9135 1.897543 11.40629 
1 1 1   19   22   17 o   31.657   11.261   0.0000   0.0000  ?   ?    13.180   8.9951  ?   ?    31.657   11.261      ?      ? 
1 1 1   19   22   18 f   26.995   7.5065   8.1907   5.9604   9.3114   7.9151   6.7228   9.0586   27.872   10.474   26.118   10.756 1.754456 15.01303 
1 1 1   19   22   19 o   39.211   10.789   20.543   8.7222   20.543   8.7222  ?   ?    39.211   10.789  ?   ?       ?      ? 
1 1 1   19   22   20 o   19.208   6.2614  -6.0173   6.0896   4.0013   8.4481 -16.8529   8.7859   23.346   10.035   15.070   7.4917 8.276153 12.52279 
1 1 1   19   22   21 o   21.887   6.8951   1.3065   6.2422  -2.7874   8.9264   5.2244   8.7324   19.735   9.2111   24.038   10.263 -4.302835 13.79011 
1 1 1   19   22   22 o   19.849   6.4810  -2.6545   6.1091  -7.9008   8.2976   3.5557   9.0276   16.845   8.1379   22.854   10.089 -6.009323 12.96205 
1 1 1   19   22   23 o   20.009   6.4010  -2.7355   5.9313 -11.8434   8.3164   6.6932   8.4616   15.547   7.6580   24.472   10.259 -8.925595 12.80197 
1 1 1   19   22   24 o   27.275   7.6288   10.362   6.1548   10.196   8.7106   10.528   8.6979   27.140   10.775   27.409   10.803 -0.2696304 15.25767 
1 1 1   19   22   25 o   23.686   10.244   0.0000   0.0000  ?   ?    5.6809   8.9066  ?   ?    23.686   10.244      ?      ? 
1 1 1   19   22   26 o   28.945   11.210   0.0000   0.0000  ?   ?    12.870   9.2655  ?   ?    28.945   11.210      ?      ? 
1 1 1   19   22   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   23    0 o   28.572   8.6953   10.813   4.7302   8.0881   5.5554   17.998   9.0199   22.571   10.796   34.574   13.634 0.000000 0.000000 
1 1 1   19   23    1 o   37.883   4.6756   15.719   3.1828   14.962   5.6386   16.073   3.8558   36.381   7.9678   39.386   4.8950 -3.004951 9.351250 
1 1 1   19   23    2 o   34.426   5.1485   12.964   3.4024   15.074   5.2744   11.460   4.4527   36.773   7.4315   32.079   7.1275 4.694595 10.29701 
1 1 1   19   23    3 o   22.323   5.6296   5.0288   3.0691   4.2609   5.4546   5.3845   3.7125   22.240   8.6036   22.406   7.2628 -0.1655788 11.25925 
1 1 1   19   23    4 o   35.063   5.0080   11.405   3.3036   21.399   6.1029   7.2619   3.9291   44.628   6.8375   25.498   7.3191 19.12926 10.01606 
1 1 1   19   23    5 o   15.545   4.9952  -2.3431   3.4593  -5.4933   5.4757  -0.2507   4.4626   14.693   6.9551   16.398   7.1719 -1.704822 9.990470 
1 1 1   19   23    6 o   55.397   3.3982   32.507   3.4094   30.177   6.1909   33.521   4.0847   53.489   5.7871   57.306   3.5639 -3.817051 6.796489 
1 1 1   19   23    7 o   43.274   5.8235   21.708   3.5711   19.991   8.9474   22.034   3.8947   40.265   10.860   46.283   4.2075 -6.017891 11.64697 
1 1 1   19   23    8 o   50.537   3.9270   27.200   3.6016   25.702   6.5389   27.853   4.3151   49.001   6.6722   52.073   4.1433 -3.072392 7.854003 
1 1 1   19   23    9 o   61.709   3.2328   39.140   3.9284   40.439   6.1543   38.246   5.1034   62.409   4.9307   61.009   4.1825 1.399628 6.465625 
1 1 1   19   23   10 o   63.624   3.0498   40.158   3.6392   46.221   6.5552   37.457   4.3755   66.686   4.9149   60.562   3.6124 6.124195 6.099651 
1 1 1   19   23   11 o   43.082   4.6704   17.352   3.5051   25.843   7.4750   14.959   3.9684   48.384   7.7247   37.781   5.2519 10.60345 9.340892 
1 1 1   19   23   12 o   18.094   5.7191  -2.4067   3.1545   5.0568   7.7936  -3.8691   3.4498   24.655   10.036   11.533   5.4883 13.12207 11.43824 
1 1 1   19   23   13 o   19.131   5.5279   2.6962   3.0792  -4.0500   7.7588   3.9573   3.3547   18.609   8.6474   19.654   6.8886 -1.045387 11.05578 
1 1 1   19   23   14 o   41.101   5.4527   22.218   3.4056   14.406   7.4185   24.304   3.8334   33.713   10.164   48.488   3.9529 -14.77497 10.90549 
1 1 1   19   23   15 o   34.292   5.6487   14.636   3.3117   11.606   7.3226   15.415   3.7131   30.331   10.202   38.253   4.8534 -7.921698 11.29739 
1 1 1   19   23   16 o   62.879   5.7306   46.783   6.6638   59.359   9.2568   33.256   9.6007   73.754   6.2755   52.005   9.5906 21.74907 11.46126 
1 1 1   19   23   17 o   28.647   10.983   0.0000   0.0000  ?   ?    10.053   8.8400  ?   ?    28.647   10.983      ?      ? 
1 1 1   19   23   18 o   60.912   5.5386   42.544   6.7218   38.488   9.0753   47.473   10.005   57.685   7.8663   64.139   7.7991 -6.454254 11.07719 
1 1 1   19   23   19 o   22.928   9.9697   3.3913   8.5225   3.3913   8.5225  ?   ?    22.928   9.9697  ?   ?       ?      ? 
1 1 1   19   23   20 o   66.780   5.2466   51.937   7.0024   51.562   10.053   52.291   9.7596   66.344   7.5762   67.215   7.2600 -0.8702774 10.49313 
1 1 1   19   23   21 o   22.140   6.8031   3.3502   5.6979   5.8558   7.8228   0.5189   8.3158   23.709   9.8969   20.571   9.3369 3.138340 13.60613 
1 1 1   19   23   22 o   44.148   7.1075   27.051   6.4751   36.108   9.1653   18.026   9.1490   53.995   8.4872   34.301   11.403 19.69355 14.21502 
1 1 1   19   23   23 o   42.630   7.3500   25.788   6.4871   35.027   9.3618   17.254   8.9973   51.746   9.3921   33.514   11.308 18.23212 14.69996 
1 1 1   19   23   24 f   32.597   7.7308   15.322   6.3625   24.264   9.5575   8.2054   8.5263   39.847   11.408   25.347   10.437 14.49975 15.46167 
1 1 1   19   23   25 o   24.147   10.322   0.0000   0.0000  ?   ?    6.5125   8.8532  ?   ?    24.147   10.322      ?      ? 
1 1 1   19   23   26 o   22.920   10.043   0.0000   0.0000  ?   ?    5.5008   8.7852  ?   ?    22.920   10.043      ?      ? 
1 1 1   19   24    0 o   54.353   5.6124   32.126   4.9303   31.684   5.7428   33.366   9.6148   54.936   5.3185   53.770   9.8847 0.000000 0.000000 
1 1 1   19   24    1 o   16.112   4.8845   0.3701   2.8021  -0.4054   4.3387   0.9251   3.6702   16.055   7.0464   16.169   6.7662 -0.1138554 9.768975 
1 1 1   19   24    2 o   40.272   4.8982   18.438   3.6607   14.582   5.7802   21.020   4.7302   35.683   8.2567   44.861   5.2721 -9.178089 9.796316 
1 1 1   19   24    3 o   18.339   5.3120   1.9501   2.9566   1.3085   5.2854   2.2424   3.5668   19.079   8.0581   17.599   6.9238 1.479790 10.62410 
1 1 1   19   24    4 o   18.087   7.8120   0.3643   5.1669   0.3643   5.1669  ?   ?    18.087   7.8120  ?   ?       ?      ? 
1 1 1   19   24    5 o   43.249   4.3864   20.154   3.3466   19.751   6.1114   20.327   3.9995   42.115   7.5273   44.384   4.5056 -2.269009 8.772739 
1 1 1   19   24    6 o   47.126   4.3370   22.982   3.5649   24.692   7.1106   22.408   4.1200   47.631   7.4643   46.620   4.4187 1.010696 8.674089 
1 1 1   19   24    7 o   54.494   3.9853   0.0000   0.0000  ?   ?    30.465   4.3435  ?   ?    54.494   3.9853      ?      ? 
1 1 1   19   24    8 o   56.145   4.1939   34.063   3.7280   32.198   8.2054   34.548   4.1849   54.151   7.5764   58.138   3.5991 -3.986897 8.387789 
1 1 1   19   24    9 o   52.002   4.4483   29.920   3.9703   26.879   7.7016   31.021   4.6335   49.188   7.8288   54.817   4.2263 -5.628952 8.896688 
1 1 1   19   24   10 f   62.416   3.7506   42.533   3.8594   38.218   7.9505   43.864   4.4144   59.313   6.7021   65.519   3.3688 -6.205914 7.501164 
1 1 1   19   24   11 o   19.158   5.4844   2.7892   3.0618  -2.8408   7.2349   4.0175   3.3793   18.554   8.5145   19.762   6.9151 -1.207331 10.96879 
1 1 1   19   24   12 o   43.324   5.4116   22.963   3.4666   18.635   7.8179   24.022   3.8676   38.464   10.052   48.183   4.0134 -9.718666 10.82326 
1 1 1   19   24   13 o   62.661   4.0005   39.130   4.5021   49.245   8.8809   35.631   5.2230   66.932   6.6343   58.390   4.4725 8.542030 8.001098 
1 1 1   19   24   14 o   22.756   6.7690   1.0194   5.7474   9.3466   8.2990  -6.6554   7.9673   28.024   10.671   17.489   8.3310 10.53506 13.53795 
1 1 1   19   24   15 o   33.323   7.7906   14.872   6.0261   15.590   7.6805   13.723   9.7192   34.656   10.320   31.990   11.673 2.666595 15.58125 
1 1 1   19   24   16 o   46.433   6.9438   26.917   6.1990   25.211   8.1802   29.218   9.5005   45.111   9.3783   47.755   10.243 -2.644573 13.88770 
1 1 1   19   24   17 o   16.072   5.4877  -9.4206   4.7476 -13.4000   5.7774  -1.1455   8.3313   11.900   5.9380   20.244   9.2303 -8.343592 10.97532 
1 1 1   19   24   18 o   28.035   7.5523   10.102   5.8488   8.5507   7.8481   12.039   8.7717   26.429   10.300   29.641   11.048 -3.212038 15.10461 
1 1 1   19   24   19 o   16.543   7.9451  -6.8159   7.6166  -6.8159   7.6166  ?   ?    16.543   7.9451  ?   ?       ?      ? 
1 1 1   19   24   20 o   26.753   7.4034   9.4997   5.7855   10.673   8.0909   8.2717   8.2763   27.792   10.550   25.714   10.389 2.077993 14.80676 
1 1 1   19   24   21 o   36.918   7.6878   19.911   6.2473   14.921   8.6315   25.403   9.0538   31.539   11.050   42.298   10.691 -10.75893 15.37551 
1 1 1   19   24   22 o   23.873   7.1135   5.6957   5.9414   1.9614   8.3927   9.4474   8.4122   21.256   9.5276   26.489   10.566 -5.233194 14.22705 
1 1 1   19   24   23 o   22.041   6.8788   3.0639   6.0055   6.2944   8.7506   0.1875   8.2570   24.014   10.263   20.068   9.1616 3.946154 13.75768 
1 1 1   19   24   24 o   16.983   5.7932  -7.0561   5.9067  -7.8090   8.3443  -6.3000   8.3623   16.698   8.0832   17.269   8.3011 -0.5704021 11.58650 
1 1 1   19   24   25 o   16.745   8.1168   0.0000   0.0000  ?   ?   -7.3327   8.4916  ?   ?    16.745   8.1168      ?      ? 
1 1 1   19   25    0 o   16.956   7.3062   2.9661   4.9587   6.1341   6.0813  -3.3191   8.5657   19.600   10.822   14.312   9.8193 0.000000 0.000000 
1 1 1   19   25    1 o   28.618   6.3248   8.2925   4.1413   14.591   6.7153   4.4274   5.2607   35.069   9.3863   22.166   8.4798 12.90241 12.64950 
1 1 1   19   25    2 o   33.961   5.7281   11.091   3.4421   18.836   7.0547   8.6712   3.9433   40.135   9.0104   27.787   7.0751 12.34875 11.45623 
1 1 1   19   25    3 o   17.587   5.0535   1.0262   3.1601  -7.7864   6.1281   4.2185   3.6883   14.695   7.0742   20.480   7.2186 -5.785317 10.10703 
1 1 1   19   25    4 o   20.857   6.0140   1.6462   3.9172   6.4259   6.5990  -0.9543   4.8675   25.262   9.5459   16.451   7.3179 8.810947 12.02808 
1 1 1   19   25    5 o   26.445   5.5596   8.7326   3.4901   1.2813   6.7849   11.414   4.0699   20.813   8.9703   32.076   6.5705 -11.26301 11.11921 
1 1 1   19   25    6 o   42.217   4.8645   15.854   3.4926   27.126   7.8785   13.097   3.8964   49.232   8.0014   35.201   5.5345 14.03126 9.728941 
1 1 1   19   25    7 o   26.021   6.8579   0.0000   0.0000  ?   ?    7.6509   3.6197  ?   ?    26.021   6.8579      ?      ? 
1 1 1   19   25    8 o   52.431   4.9838   31.902   3.7373   27.916   8.6405   32.819   4.1451   48.336   9.2686   56.526   3.6666 -8.190228 9.967503 
1 1 1   19   25    9 o   33.018   6.0572   12.618   3.5536   13.480   7.6089   12.378   4.0189   32.629   10.380   33.407   6.2465 -0.7780952 12.11445 
1 1 1   19   25   10 o   29.910   5.4382   11.926   3.2855   4.9145   7.0986   13.838   3.7064   23.648   9.5942   36.171   5.1235 -12.52296 10.87647 
1 1 1   19   25   11 o   50.254   4.8065   28.487   3.4974   27.250   8.1586   28.765   3.8712   47.674   8.8875   52.834   3.6635 -5.159691 9.612981 
1 1 1   19   25   12 o   27.608   6.7383   4.9621   5.5987  -5.6471   7.4165   19.018   8.5366   17.218   8.1267   37.998   10.751 -20.77988 13.47667 
1 1 1   19   25   13 o   52.823   5.8400   32.820   5.9056   34.745   7.8660   30.334   8.9405   55.795   7.0490   49.850   9.3130 5.944397 11.67995 
1 1 1   19   25   14 o   34.876   7.4500   16.001   5.5963   15.575   7.4138   16.565   8.5325   34.689   10.085   35.064   10.968 -0.3743172 14.89999 
1 1 1   19   25   15 o   27.420   7.3464   8.6060   5.8140   13.512   8.2769   3.8275   8.1687   31.663   10.846   23.178   9.9117 8.484325 14.69289 
1 1 1   19   25   16 o   42.407   7.2467   23.490   6.2408   32.626   9.3373   16.113   8.3901   50.785   9.5441   34.029   10.907 16.75561 14.49331 
1 1 1   19   25   17 o   25.844   6.6564   3.3705   5.8334 -10.4187   8.1268   18.026   8.3784   15.933   7.7758   35.755   10.806 -19.82183 13.31276 
1 1 1   19   25   18 f   18.870   6.2462  -2.9109   5.8442  -2.9232   8.7459  -2.9010   7.8554   19.310   9.0442   18.431   8.6174 0.8781662 12.49231 
1 1 1   19   25   19 o   19.217   9.0304  -3.3547   8.9632  -3.3547   8.9632  ?   ?    19.217   9.0304  ?   ?       ?      ? 
1 1 1   19   25   20 f   25.773   7.4139   7.7945   6.1063   12.618   9.1166   3.8696   8.2236   29.174   11.162   22.372   9.7605 6.802242 14.82785 
1 1 1   19   25   21 o   24.152   6.7203   5.5392   5.5536  -3.6933   8.3635   12.821   7.4275   18.398   8.6680   29.906   10.272 -11.50719 13.44068 
1 1 1   19   25   22 o   21.949   6.7876   1.6910   5.9423   9.5877   8.8382  -4.8235   8.0276   26.393   10.706   17.505   8.3461 8.888351 13.57511 
1 1 1   19   25   23 o   21.133   6.6757   0.8963   5.9861   7.2461   8.6431  -4.9574   8.2986   24.563   10.336   17.703   8.4515 6.860161 13.35138 
1 1 1   19   25   24 o   24.396   7.4349   7.7737   6.5443   8.1014   10.046   7.5322   8.6253   24.701   10.782   24.092   10.240 0.6090164 14.86989 
1 1 1   19   26    0 o   29.167   8.9798   13.147   5.3257   11.018   6.8109   16.498   8.5438   25.990   11.992   32.343   13.369 0.000000 0.000000 
1 1 1   19   26    1 o   21.025   6.1055   2.9574   4.0435   3.6408   6.4177   2.5075   5.2069   22.191   9.0818   19.859   8.1627 2.332317 12.21104 
1 1 1   19   26    2 o   32.474   5.5295   11.507   3.2965   14.231   6.1601   10.414   3.9023   34.474   8.8818   30.475   6.5890 3.998081 11.05894 
1 1 1   19   26    3 o   18.552   5.5947  -0.8900   3.7686   5.1101   6.1203  -4.5542   4.7829   23.289   9.0919   13.815   6.5224 9.473290 11.18947 
1 1 1   19   26    4 f   17.876   5.4673   0.8263   3.1973   0.9954   6.3449   0.7687   3.7016   19.867   8.6199   15.884   6.7277 3.983614 10.93455 
1 1 1   19   26    5 o   26.014   5.9868   7.5442   3.2806   8.2215   6.5345   7.3160   3.7933   26.737   9.5896   25.291   7.1699 1.446188 11.97361 
1 1 1   19   26    6 o   34.034   5.6143   14.420   3.5159   10.768   6.8842   15.709   4.0895   29.589   9.8916   38.479   5.3139 -8.889677 11.22861 
1 1 1   19   26    7 o   20.387   7.2247   0.0000   0.0000  ?   ?    4.3249   3.6990  ?   ?    20.387   7.2247      ?      ? 
1 1 1   19   26    8 o   27.595   6.1170   8.9774   3.2959   7.9290   7.9346   9.1960   3.6233   26.687   10.366   28.504   6.4980 -1.817402 12.23407 
1 1 1   19   26    9 o   23.595   6.1664   5.6117   3.0759   5.5159   8.3404   5.6268   3.3092   24.864   10.289   22.326   6.7999 2.537750 12.33277 
1 1 1   19   26   10 o   28.260   7.2615   9.3957   5.5372   13.493   7.7660   5.1589   7.8971   32.241   10.506   24.278   10.027 7.963161 14.52294 
1 1 1   19   26   11 o   30.185   7.6580   10.750   5.8684   6.9839   7.5123   16.647   9.3996   25.549   10.049   34.820   11.558 -9.271585 15.31608 
1 1 1   19   26   12 o   85.051   4.3239   78.472   7.2485   76.311   9.4416   81.575   11.312   84.198   5.6068   85.905   6.5839 -1.707642 8.647795 
1 1 1   19   26   13 o   24.524   6.8741   3.5692   5.9319   12.869   8.0973  -7.2017   8.7145   31.050   10.719   17.998   8.6085 13.05161 13.74825 
1 1 1   19   26   14 o   73.550   4.6202   60.132   6.7393   70.741   9.8261   50.708   9.2606   80.110   6.1328   66.990   6.9119 13.12011 9.240460 
1 1 1   19   26   15 o   26.877   7.4012   8.9494   5.8653   5.9597   8.5487   11.608   8.0623   24.515   10.296   29.239   10.635 -4.724077 14.80246 
1 1 1   19   26   16 o   30.735   7.4509   12.258   5.8216   20.152   8.8992   6.3521   7.6970   37.280   11.111   24.190   9.9306 13.09036 14.90172 
1 1 1   19   26   17 o   36.886   7.4054   20.019   6.3325   11.140   9.2884   27.730   8.6561   28.113   11.137   45.660   9.7635 -17.54774 14.81089 
1 1 1   19   26   18 o   25.656   7.2924   7.7074   6.0754   2.1818   8.8022   12.735   8.3960   21.754   9.7539   29.557   10.843 -7.802778 14.58476 
1 1 1   19   26   19 o   26.971   7.3257   9.4352   5.7168   14.018   8.4099   5.4985   7.7946   30.701   10.892   23.241   9.7992 7.459415 14.65144 
1 1 1   19   26   20 o   59.328   6.0242   42.848   6.8438   55.993   10.587   33.411   8.9700   68.031   7.7809   50.624   9.1990 17.40749 12.04840 
1 1 1   19   26   21 o   31.167   7.9452   15.276   6.4156   13.396   9.6498   16.766   8.5885   29.299   11.421   33.035   11.048 -3.735363 15.89041 
1 1 1   19   26   22 o   63.064   5.5430   48.385   6.9717   53.069   10.304   44.430   9.4681   65.893   7.8186   60.234   7.8594 5.658432 11.08604 
1 1 1   19   26   23 o   23.850   7.1665   6.9585   6.0836   11.402   8.8839   3.0351   8.3482   26.718   10.777   20.982   9.4496 5.735701 14.33300 
1 1 1   19   27    0 o   57.604   5.2720   36.811   5.7002   38.556   7.4396   34.330   8.8703   59.838   6.3428   55.369   8.4230 0.000000 0.000000 
1 1 1   19   27    1 o   16.837   5.1842   0.0790   3.3167  -1.5633   4.7701   1.6162   4.6148   15.607   7.0796   18.066   7.5750 -2.459016 10.36831 
1 1 1   19   27    2 o   48.807   4.1374   24.658   3.5959   27.984   7.0268   23.478   4.1854   50.193   6.9998   47.421   4.4130 2.771595 8.274762 
1 1 1   19   27    3 o   23.462   6.2544   5.5103   3.7606   6.7825   6.8628   4.9644   4.4956   25.136   9.6656   21.788   7.9402 3.347811 12.50882 
1 1 1   19   27    4 o   27.388   6.0970   8.0500   3.3644   11.554   6.6577   6.8482   3.8989   30.391   9.7136   24.385   7.3717 6.005848 12.19409 
1 1 1   19   27    5 o   16.979   5.0385   0.6753   3.1933 -11.8062   7.2186   3.7121   3.5606   14.626   7.1861   19.332   7.0643 -4.705605 10.07691 
1 1 1   19   27    6 o   16.606   5.2398  -0.0856   3.2292  -5.3449   7.1736   1.2510   3.6163   17.028   8.0241   16.184   6.7408 0.8438454 10.47968 
1 1 1   19   27    7 o   24.672   6.9293   0.0000   0.0000  ?   ?    6.9901   3.5592  ?   ?    24.672   6.9293      ?      ? 
1 1 1   19   27    8 o   31.054   7.4898   12.450   5.5422   12.340   7.2408   12.605   8.6118   31.060   10.145   31.047   11.021 0.1292610E-01 14.97952 
1 1 1   19   27    9 o   24.323   6.8819   4.2623   5.3886   10.999   8.0726  -1.1517   7.2370   29.417   10.648   19.229   8.7215 10.18789 13.76383 
1 1 1   19   27   10 o   45.681   6.4632   26.434   5.8792   39.621   8.3930   13.730   8.2380   59.345   7.0714   32.018   10.821 27.32703 12.92636 
1 1 1   19   27   11 o   38.911   7.1740   20.785   6.0424   27.482   8.1452   12.589   9.0109   47.325   8.9319   30.498   11.229 16.82703 14.34809 
1 1 1   19   27   12 o   48.554   6.3013   28.978   5.9571   28.198   8.7556   29.650   8.1285   47.008   9.6445   50.100   8.1124 -3.091366 12.60262 
1 1 1   19   27   13 o   25.538   7.1869   7.6240   5.4517   8.0594   8.4274   7.3107   7.1491   26.055   10.502   25.020   9.8144 1.035078 14.37387 
1 1 1   19   27   14 o   44.168   6.8284   25.530   6.1732   37.194   9.0917   15.553   8.4086   55.537   8.1853   32.799   10.932 22.73753 13.65687 
1 1 1   19   27   15 o   25.364   7.1023   7.9807   5.3676   7.2976   7.7226   8.6192   7.4658   24.810   10.031   25.918   10.057 -1.108147 14.20464 
1 1 1   19   27   16 o   24.333   6.9841   6.8699   5.3387   8.2539   7.4523   5.4108   7.6517   25.482   10.013   23.183   9.7388 2.298790 13.96827 
1 1 1   19   27   17 o   31.079   7.9319   14.542   6.4065   11.614   8.9376   17.636   9.1881   28.345   11.003   33.813   11.428 -5.467793 15.86376 
1 1 1   19   27   18 o   25.437   7.3039   8.1145   5.9133   10.401   8.1470   5.5682   8.5965   27.274   10.522   23.601   10.133 3.672375 14.60776 
1 1 1   19   27   19 o   26.971   7.6194   10.053   6.1425   12.280   9.4729   8.4366   8.0687   28.503   11.261   25.439   10.267 3.064350 15.23874 
1 1 1   19   27   20 o   27.466   7.3355   9.9708   5.9497   3.6387   8.3439   16.521   8.4861   22.073   9.7277   32.860   10.982 -10.78653 14.67107 
1 1 1   19   27   21 o   20.897   6.6477   1.9235   5.4896   4.8612   9.5835   0.4888   6.6973   23.144   10.283   18.649   8.4277 4.495361 13.29549 
1 1 1   19   27   22 o   23.160   7.0965   4.8669   6.2032   14.112   9.7655  -1.3869   8.0318   28.026   11.301   18.294   8.5861 9.732409 14.19294 
1 1 1   19   28    0 o   59.575   6.0457   38.043   7.0694   38.043   7.0694   38.043   7.0694   59.575   6.0457   59.575   6.0457 0.000000 0.000000 
1 1 1   19   28    1 o   26.971   5.8492   8.5590   3.6143   11.655   5.0940   5.4208   5.1289   31.246   8.0898   22.695   8.4502 8.550419 11.69832 
1 1 1   19   28    2 o   55.999   3.3968   33.106   3.7352   41.336   5.4146   25.635   5.1594   62.937   4.3016   49.060   5.2583 13.87758 6.793661 
1 1 1   19   28    3 o   20.377   5.7922   3.4947   3.3834   1.8835   6.6867   4.0492   3.9226   20.670   8.9068   20.084   7.4073 0.5862827 11.58445 
1 1 1   19   28    4 o   61.109   3.7605   39.370   3.9040   40.777   8.0013   38.931   4.4725   60.789   6.5812   61.429   3.6404 -0.6406288 7.520969 
1 1 1   19   28    5 o   20.421   5.9458   2.3849   3.1875   6.0498   7.2684   1.5122   3.5467   24.505   9.8042   16.337   6.7296 8.168451 11.89164 
1 1 1   19   28    6 o   49.371   5.9299   29.540   5.4945   38.698   7.7084   20.081   7.8339   59.174   6.5134   39.568   9.9112 19.60593 11.85989 
1 1 1   19   28    7 o   14.664   7.2582   0.0000   0.0000  ?   ?  -14.5122   7.9213  ?   ?    14.664   7.2582      ?      ? 
1 1 1   19   28    8 o   60.723   5.5529   43.946   6.2464   55.387   8.6702   31.598   9.0069   71.015   6.1044   50.430   9.2775 20.58573 11.10571 
1 1 1   19   28    9 o   29.042   7.3425   10.916   5.5119   7.8207   7.7127   14.147   7.8800   25.875   10.181   32.209   10.583 -6.334110 14.68492 
1 1 1   19   28   10 o   34.245   7.6038   16.504   5.8944   18.650   8.0581   14.036   8.6447   36.965   10.441   31.525   11.057 5.440090 15.20766 
1 1 1   19   28   11 o   52.479   5.7642   33.015   6.0373   33.436   8.3354   32.551   8.7562   53.156   7.8405   51.802   8.4516 1.354076 11.52839 
1 1 1   19   28   12 o   29.383   7.0886   11.796   5.4107   6.1740   8.0914   16.343   7.2770   24.181   10.078   34.586   9.9715 -10.40574 14.17721 
1 1 1   19   28   13 f   47.274   6.2890   28.243   5.7034   29.959   8.5416   26.862   7.6615   48.261   9.1804   46.286   8.5981 1.974945 12.57804 
1 1 1   19   28   14 o   24.947   7.1062   7.0583   5.7888   1.7497   8.6050   11.447   7.8238   21.387   9.6150   28.507   10.466 -7.119665 14.21236 
1 1 1   19   28   15 o   41.656   7.0155   23.500   5.7837   27.345   8.4683   20.138   7.9182   45.345   9.6283   37.967   10.206 7.378128 14.03090 
1 1 1   19   28   16 o   23.788   9.9697   0.0000   0.0000  ?   ?    6.1563   7.9881  ?   ?    23.788   9.9697      ?      ? 
1 1 1   19   28   17 o   27.670   7.5541   10.527   6.1379   6.1309   8.4912   15.339   8.8826   23.847   10.149   31.494   11.192 -7.646608 15.10814 
1 1 1   19   28   18 o   20.154   9.3099  -0.5032   8.8229  -0.5032   8.8229  ?   ?    20.154   9.3099  ?   ?       ?      ? 
1 1 1   19   28   19 o   32.456   7.8335   16.376   6.1118   15.976   9.0996   16.704   8.2496   31.732   11.323   33.179   10.828 -1.447372 15.66704 
1 1 1   19   28   20 o   25.916   7.4532   8.1449   6.1310   17.032   9.8979   2.6122   7.8097   31.220   11.716   20.612   9.2161 10.60716 14.90637 
1 1 1   19   28   21 o   23.440   7.1572   7.6479   6.1427   11.559   9.2194   4.5253   8.2375   25.743   10.745   21.137   9.4576 4.605618 14.31432 
1 1 1   19   29    0 o   16.100   10.157   2.8780   6.7767   2.8780   6.7767   2.8780   6.7767   16.100   10.157   16.100   10.157 0.000000 0.000000 
1 1 1   19   29    1 o   37.075   6.1599   14.954   4.3385   24.998   7.7732   10.410   5.2287   45.065   8.9423   29.086   8.4742 15.97943 12.31972 
1 1 1   19   29    2 o   21.387   5.9611   4.3205   3.8675   0.6005   6.7785   6.1160   4.7093   19.634   8.6953   23.140   8.1566 -3.505560 11.92221 
1 1 1   19   29    3 o   48.408   4.3045   24.654   3.4357   27.792   7.4526   23.807   3.8717   49.064   7.5948   47.753   4.0539 1.310730 8.608999 
1 1 1   19   29    4 o   19.896   6.2456   0.1465   5.0487  -2.8312   7.0207   3.3354   7.2656   17.824   8.2609   21.968   9.3695 -4.143686 12.49117 
1 1 1   19   29    5 o   44.489   6.1836   25.154   5.4254   37.564   7.7371   13.149   7.6098   57.804   6.6925   31.174   10.400 26.63070 12.36716 
1 1 1   19   29    6 o   19.020   6.0245   0.0114   4.7263   0.4484   6.9499  -0.3645   6.4463   19.563   8.7218   18.476   8.3133 1.086603 12.04908 
1 1 1   19   29    7 o   21.141   6.4124   1.0104   5.0327  -3.9020   6.5993   7.8380   7.7801   16.608   7.7926   25.674   10.186 -9.065823 12.82490 
1 1 1   19   29    8 f   21.549   6.5515   1.5738   5.5161  -5.4564   8.0350   7.8406   7.5863   17.599   8.3752   25.500   10.077 -7.901886 13.10294 
1 1 1   19   29    9 o   30.558   6.4562   10.668   5.4081  -0.8593   7.5190   23.023   7.7843   19.168   8.7476   41.948   9.4979 -22.77988 12.91247 
1 1 1   19   29   10 o   24.662   7.0438   6.6545   5.5476   10.567   7.8637   2.7779   7.8274   27.781   10.439   21.542   9.4594 6.238880 14.08764 
1 1 1   19   29   11 o   45.502   6.3694   25.795   5.6599   33.119   8.7191   20.460   7.4407   51.869   8.4050   39.134   9.5725 12.73449 12.73877 
1 1 1   19   29   12 o   27.969   7.1271   10.743   5.3545   6.5702   7.9676   14.179   7.2308   24.199   10.037   31.739   10.121 -7.540092 14.25425 
1 1 1   19   29   13 o   25.676   7.2409   8.1660   5.5033   10.700   8.7102   6.4825   7.0999   27.594   10.831   23.757   9.6129 3.836481 14.48175 
1 1 1   19   29   14 o   22.818   6.9092   2.7878   5.9358   10.819   8.8838  -3.6888   7.9780   27.609   10.906   18.028   8.4853 9.580967 13.81836 
1 1 1   19   29   15 o   25.231   7.1273   6.2756   5.6588   14.811   8.9470   0.5846   7.3057   30.973   11.210   19.490   8.8052 11.48308 14.25458 
1 1 1   19   29   16 o   33.305   10.791   0.0000   0.0000  ?   ?    16.669   8.1964  ?   ?    33.305   10.791      ?      ? 
1 1 1   19   29   17 o   20.971   6.7496   0.7518   6.2232   4.4007   9.2401  -2.2774   8.4189   22.990   10.171   18.952   8.8762 4.038122 13.49926 
1 1 1   19   29   18 o   26.473   10.484   10.193   8.2290   10.193   8.2290  ?   ?    26.473   10.484  ?   ?       ?      ? 
1 1 1   19   29   19 o   25.479   7.4049   9.3475   6.1634   15.395   9.3844   4.7604   8.1732   29.283   11.294   21.675   9.5801 7.608095 14.80976 
1 1 1   19   30    0 o   71.866   5.7367   55.129   8.1427   55.129   8.1427   55.129   8.1427   71.866   5.7367   71.866   5.7367 0.000000 0.000000 
1 1 1   19   30    1 o   57.194   6.9389   37.473   7.9372   37.473   7.9372  ?   ?    57.194   6.9389  ?   ?       ?      ? 
1 1 1   19   30    2 o   43.347   5.2628   18.992   4.1522   32.455   7.9112   13.874   4.8781   52.627   7.5163   34.066   7.3683 18.56078 10.52558 
1 1 1   19   30    3 o   40.046   6.0890   20.540   5.0490   30.872   7.2359   10.736   7.0486   51.819   6.9820   28.274   9.9777 23.54489 12.17795 
1 1 1   19   30    4 o   19.209   6.0095   0.2466   4.7207   3.9266   6.6185  -3.5645   6.7353   21.571   9.0593   16.846   7.8986 4.725548 12.01909 
1 1 1   19   30    5 o   28.826   6.6176   10.456   4.9329   3.6079   6.9527   17.399   7.0000   21.516   9.1707   36.137   9.5429 -14.62052 13.23513 
1 1 1   19   30    6 o   25.639   6.6872   8.1049   4.8338   3.5624   7.1310   11.966   6.5749   21.565   9.2426   29.714   9.6669 -8.148169 13.37439 
1 1 1   19   30    7 o   29.095   5.8133   5.7799   5.2738 -10.6668   7.2216   24.574   7.7199   14.599   7.1774   43.591   9.1468 -28.99234 11.62666 
1 1 1   19   30    8 o   27.047   7.1571   9.6376   5.3309   6.7008   7.3740   12.853   7.7157   24.106   9.7790   29.988   10.453 -5.882116 14.31421 
1 1 1   19   30    9 o   40.980   6.7395   22.414   5.4711   26.852   7.8412   18.204   7.6374   45.874   8.8628   36.086   10.155 9.787197 13.47899 
1 1 1   19   30   10 o   38.538   6.5376   19.528   5.7854   32.824   8.4935   8.0201   7.9020   51.770   8.2031   25.307   10.182 26.46316 13.07526 
1 1 1   19   30   11 o   45.647   6.2822   26.407   5.4852   29.187   8.4303   24.366   7.2234   47.353   9.2308   43.940   8.5238 3.413223 12.56433 
1 1 1   19   30   12 o   21.191   6.5689   2.8085   5.2467   4.2165   8.1695   1.8201   6.8450   22.465   9.7645   19.916   8.7895 2.549349 13.13777 
1 1 1   19   30   13 o   21.728   6.6075   3.6959   5.3708  -0.4909   8.4942   6.4846   6.9324   19.926   9.1780   23.530   9.5079 -3.604227 13.21502 
1 1 1   19   30   14 o   24.499   6.8679   4.9191   5.6299  -3.1264   7.5639   14.913   8.4300   17.742   8.3280   31.256   10.923 -13.51387 13.73583 
1 1 1   19   30   15 o   27.799   7.5357   11.130   5.8478   13.012   8.7094   9.5848   7.8910   29.261   10.988   26.338   10.315 2.923542 15.07133 
1 1 1   19   30   16 o   33.995   10.754   0.0000   0.0000  ?   ?    17.700   8.1755  ?   ?    33.995   10.754      ?      ? 
1 1 1   19   30   17 o   23.384   7.0949   6.9915   5.9331   7.4642   8.8309   6.6025   8.0105   23.758   10.237   23.009   9.8265 0.7491169 14.18971 
1 1 1   19   31    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   31    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   31    2 o   18.806   8.6064  -0.9270   7.3362  -0.9270   7.3362  ?   ?    18.806   8.6064  ?   ?       ?      ? 
1 1 1   19   31    3 o   44.918   9.3515   26.397   8.1237   26.397   8.1237  ?   ?    44.918   9.3515  ?   ?       ?      ? 
1 1 1   19   31    4 o   31.364   10.536   14.228   7.8101   14.228   7.8101  ?   ?    31.364   10.536  ?   ?       ?      ? 
1 1 1   19   31    5 o   54.994   4.9422   35.148   5.4081   39.286   7.7377   31.196   7.5616   58.570   6.6055   51.418   7.3530 7.151714 9.884306 
1 1 1   19   31    6 o   43.444   6.4014   24.879   5.3601   21.356   8.4178   27.282   6.9515   38.677   10.580   48.211   7.2094 -9.533936 12.80285 
1 1 1   19   31    7 o   18.155   5.8786  -3.8629   5.3012 -13.6109   7.9358   3.9925   7.1239   14.576   7.2266   21.734   9.2739 -7.158404 11.75713 
1 1 1   19   31    8 o   24.567   7.0690   7.2569   5.4617   6.8498   7.6944   7.6703   7.7541   24.223   9.9340   24.910   10.060 -0.6866150 14.13794 
1 1 1   19   31    9 o   18.365   5.9521  -3.0400   5.1774   3.9696   7.5305  -9.3237   7.1299   21.901   9.4448   14.828   7.2461 7.072849 11.90425 
1 1 1   19   31   10 o   27.868   7.2366   10.920   5.4435   7.7795   7.7957   13.909   7.6043   24.873   10.069   30.862   10.396 -5.988901 14.47312 
1 1 1   19   31   11 o   24.237   7.0152   6.9082   5.5053   4.2718   7.8419   9.4704   7.7307   22.195   9.6057   26.279   10.227 -4.084005 14.03050 
1 1 1   19   31   12 o   20.653   6.2557   1.1414   5.2551  -8.0458   7.9642   8.2259   6.9938   16.212   7.8593   25.094   9.7349 -8.881790 12.51149 
1 1 1   19   31   13 o   30.374   7.2510   13.774   5.4452   10.130   8.4406   16.370   7.1265   26.733   10.608   34.015   9.8877 -7.282148 14.50195 
1 1 1   19   31   14 o   26.427   7.4356   10.215   5.9015   11.079   8.3631   9.3583   8.3291   27.142   10.622   25.712   10.409 1.429810 14.87123 
1 1 1   19   31   15 o   36.551   7.4755   20.588   5.9151   27.739   8.9908   15.130   7.8543   42.582   10.589   30.519   10.555 12.06298 14.95101 
1 1 1   19   32    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   32    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   32    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   32    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   32    4 o   22.857   9.1129   5.9550   6.2552   5.9550   6.2552  ?   ?    22.857   9.1129  ?   ?       ?      ? 
1 1 1   19   32    5 o   31.560   10.609   14.735   7.9183   14.735   7.9183  ?   ?    31.560   10.609  ?   ?       ?      ? 
1 1 1   19   32    6 o   27.980   10.497   11.270   7.9433   11.270   7.9433  ?   ?    27.980   10.497  ?   ?       ?      ? 
1 1 1   19   32    7 o   30.669   7.1749   13.393   5.0870   15.148   7.7350   12.055   6.7529   32.068   10.485   29.271   9.7968 2.796991 14.34972 
1 1 1   19   32    8 o   24.983   6.6771   6.5598   5.2222   14.347   7.4149  -1.1046   7.3561   31.424   10.266   18.542   8.5409 12.88181 13.35421 
1 1 1   19   32    9 o   17.599   5.8316  -3.2328   4.9913   0.2437   8.0638  -5.3921   6.3551   19.908   9.0780   15.291   7.3227 4.616922 11.66327 
1 1 1   19   32   10 o   25.491   6.9205   7.2066   5.5690  -0.3168   7.7938   15.055   7.9603   19.330   8.8564   31.651   10.637 -12.32174 13.84109 
1 1 1   19   32   11 o   46.372   6.6364   28.991   6.0404   23.955   8.4715   34.200   8.6151   40.629   10.385   52.114   8.2656 -11.48498 13.27290 
1 1 1   19   32   12 o   31.882   7.6141   16.195   5.8256   19.502   8.4814   13.241   8.0156   34.895   10.939   28.868   10.594 6.027025 15.22824 
1 1 1   19   32   13 o   26.090   7.3614   11.058   5.7635   12.389   8.5547   9.9526   7.7993   26.980   10.688   25.200   10.125 1.780138 14.72272 
1 1 1   19   33    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   33    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   33    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   33    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   33    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   33    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   33    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   33    7 o   13.078   6.5380 -15.1546   7.1662 -15.1546   7.1662  ?   ?    13.078   6.5380  ?   ?       ?      ? 
1 1 1   19   33    8 f   46.469   9.1940   29.128   8.2407   29.128   8.2407  ?   ?    46.469   9.1940  ?   ?       ?      ? 
1 1 1   19   33    9 o   24.517   10.021   8.5641   7.8044   8.5641   7.8044  ?   ?    24.517   10.021  ?   ?       ?      ? 
1 1 1   19   33   10 o   18.931   6.0902   1.4099   5.0835   0.1779   7.5592   2.4272   6.8687   18.540   8.5848   19.321   8.6407 -0.7804585 12.18033 
1 1 1   19   34    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   34    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   34    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   34    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   34    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   34    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0    0 o  192.621   3.5124  372.096   13.521  372.096   13.521  372.096   13.521  192.621   3.5124  192.621   3.5124 0.000000 0.000000 
1 1 1   20    0    1 o   73.930   3.5544   56.219   5.1470   47.238   7.2890   65.150   7.2690   67.785   5.4452   80.076   4.5700 0.000000 0.000000 
1 1 1   20    0    2 o  186.739   2.4782  350.027   9.2420  360.390   13.376  340.560   12.785  189.376   3.5343  184.102   3.4749 0.000000 0.000000 
1 1 1   20    0    3 o   29.460   7.6980   12.110   4.7731   6.5606   6.7736   17.583   6.7270   20.949   11.472   37.971   10.268 0.000000 0.000000 
1 1 1   20    0    4 o  131.334   2.6678  173.770   6.9723  172.799   10.262  174.603   9.5026  130.955   3.9258  131.714   3.6133 0.000000 0.000000 
1 1 1   20    0    5 o   46.811   5.7355   23.965   4.8728   21.143   6.9322   26.722   6.8509   42.896   9.2106   50.726   6.8374 0.000000 0.000000 
1 1 1   20    0    6 f  127.561   2.7452  163.772   6.9840  171.119   10.107  157.058   9.6620  130.301   3.8859  124.820   3.8786 0.000000 0.000000 
1 1 1   20    0    7 o   47.590   6.5937   25.134   5.4476   27.220   8.8907   23.881   6.8932   48.451   10.469   46.729   8.0192 0.000000 0.000000 
1 1 1   20    0    8 f   26.223   8.8809   10.761   5.4067   9.0428   8.5091   11.924   7.0019   24.090   12.953   28.355   12.153 0.000000 0.000000 
1 1 1   20    0    9 o   10.844   5.4544  -8.0588   4.7360 -13.3815   6.9697  -3.4926   6.4554   9.4144   6.8995   12.273   8.4497 0.000000 0.000000 
1 1 1   20    0   10 o  120.103   2.6728  145.031   6.3945  135.945   8.7388  155.504   9.3820  116.058   3.7736  124.147   3.7863 0.000000 0.000000 
1 1 1   20    0   11 o   22.436   8.8366   6.7833   5.0236   9.9836   10.601   5.8566   5.7048   25.280   14.153   19.591   10.585 0.000000 0.000000 
1 1 1   20    0   12 o   92.295   3.8987   82.023   6.6419  101.584   12.330   74.027   7.8833   99.341   6.2571   85.248   4.6529 0.000000 0.000000 
1 1 1   20    0   13 o   26.694   8.7275   6.7078   4.9201   20.695   10.394   2.6686   5.5855   37.678   14.583   15.710   9.5924 0.000000 0.000000 
1 1 1   20    0   14 o   21.317   8.2660   6.9752   4.7818   4.3795   10.014   7.7417   5.4423   20.285   12.614   22.349   10.686 0.000000 0.000000 
1 1 1   20    0   15 f   39.477   9.1334   20.572   6.2454   22.709   10.123   19.259   7.9357   40.512   13.918   38.442   11.830 0.000000 0.000000 
1 1 1   20    0   16 o   17.471   7.3476   3.5063   4.8259  -5.3693   9.6747   6.4462   5.5681   14.680   10.185   20.263   10.593 0.000000 0.000000 
1 1 1   20    0   17 o   25.948   8.5465   10.751   4.8482   8.4887   10.025   11.441   5.5390   23.279   13.481   28.616   10.509 0.000000 0.000000 
1 1 1   20    0   18 o   33.158   7.8212   14.825   4.6053   15.709   6.7210   14.042   6.3229   34.265   11.126   32.050   10.995 0.000000 0.000000 
1 1 1   20    0   19 o   14.366   6.5522  -0.4793   4.4052   4.0179   6.4854  -4.3315   6.0024   17.539   10.529   11.193   7.8013 0.000000 0.000000 
1 1 1   20    0   20 o   26.694   7.4387   10.449   4.4098   5.2835   6.2233   15.658   6.2497   18.640   10.689   34.747   10.348 0.000000 0.000000 
1 1 1   20    0   21 o   16.754   7.5202   2.3337   5.1161   3.0823   8.6081   1.9248   6.3615   18.049   11.415   15.459   9.7938 0.000000 0.000000 
1 1 1   20    0   22 o   59.112   5.0766   35.793   5.7069   41.968   10.017   32.826   6.9441   62.888   7.8646   55.336   6.4214 0.000000 0.000000 
1 1 1   20    0   23 o   18.010   7.3387   3.3569   5.1473  -6.8791   8.7208   8.8292   6.3765   12.950   9.1327   23.070   11.490 0.000000 0.000000 
1 1 1   20    0   24 o   27.645   8.6162   10.811   6.0410   21.331   9.1928   2.8150   8.0144   38.171   13.335   17.119   10.915 0.000000 0.000000 
1 1 1   20    0   25 o   23.281   8.6809   7.0657   5.8672   16.655   9.4179   0.9833   7.5006   31.149   14.116   15.412   10.108 0.000000 0.000000 
1 1 1   20    0   26 o   64.229   5.6749   46.257   6.9367   41.208   10.352   50.371   9.3451   60.405   8.9350   68.054   6.9990 0.000000 0.000000 
1 1 1   20    0   27 o   49.990   6.9602   29.946   6.1462   35.370   8.9347   25.073   8.4681   56.009   8.3309   43.972   11.152 0.000000 0.000000 
1 1 1   20    0   28 o   94.368   4.2172   94.160   7.8347   80.118   10.666  110.613   11.546   86.431   6.2356  102.305   5.6795 0.000000 0.000000 
1 1 1   20    0   29 o   78.780   6.9185   68.191   10.741   68.191   10.741   68.191   10.741   78.780   6.9185   78.780   6.9185 0.000000 0.000000 
1 1 1   20    0   30 o   61.329   8.0349   43.376   9.5871   43.376   9.5871   43.376   9.5871   61.329   8.0349   61.329   8.0349 0.000000 0.000000 
1 1 1   20    0   31 o   26.098   8.8358   11.903   6.2875   4.0590   8.8201   20.009   8.9654   17.575   11.310   34.621   13.579 0.000000 0.000000 
1 1 1   20    0   32 o   21.100   8.6550   8.1331   5.8503   5.4603   7.6634   11.867   9.0573   18.112   11.146   24.087   13.244 0.000000 0.000000 
1 1 1   20    0   33 o   18.928   7.9763   7.0355   5.1400   7.5419   8.0706   6.6899   6.6671   19.307   11.666   18.550   10.881 0.000000 0.000000 
1 1 1   20    1    0 o   58.372   4.4377   34.861   5.1214   34.861   5.1214   34.861   5.1214   58.372   4.4377   58.372   4.4377 0.000000 0.000000 
1 1 1   20    1    1 o   78.953   2.4323   62.794   3.8401   64.141   5.4343   61.451   5.4271   79.805   3.4048   78.102   3.4744 1.703102 4.864554 
1 1 1   20    1    2 o   79.666   2.4780   63.927   3.9474   65.067   5.6531   62.843   5.5145   80.357   3.5175   78.976   3.4913 1.381149 4.955972 
1 1 1   20    1    3 o  113.492   1.9881  129.461   4.5121  131.237   6.3645  127.666   6.3979  114.280   2.7846  112.704   2.8384 1.576355 3.976222 
1 1 1   20    1    4 o  123.803   1.8931  153.973   4.6861  159.110   6.6587  148.933   6.5960  125.855   2.6454  121.750   2.7088 4.104805 3.786263 
1 1 1   20    1    5 o  202.011   1.7781  409.802   7.1840  409.865   10.173  409.739   10.147  202.025   2.5177  201.996   2.5116 0.2903748E-01 3.556268 
1 1 1   20    1    6 o  174.723   1.9103  306.007   6.6110  301.093   8.7295  312.616   10.123  173.139   2.5210  176.306   2.8709 -3.167206 3.820665 
1 1 1   20    1    7 o  118.278   2.1198  141.641   4.9508  146.562   6.5697  135.174   7.5315  120.737   2.7207  115.819   3.2514 4.918373 4.239558 
1 1 1   20    1    8 o   67.353   2.9132   46.332   3.8785   43.083   5.8231   48.923   5.1997   65.136   4.4699   69.570   3.7371 -4.433594 5.826305 
1 1 1   20    1    9 o   12.483   4.2774  -7.2584   3.2548  -7.3045   4.9721  -7.2238   4.3055   13.137   6.3360   11.828   5.7479 1.309073 8.554722 
1 1 1   20    1   10 o   81.730   2.3768   67.397   3.8816   66.258   5.3592   68.655   5.6295   81.017   3.3075   82.444   3.4142 -1.426971 4.753522 
1 1 1   20    1   11 o   26.472   5.8149   7.5109   3.5683   4.2144   5.4700   9.9529   4.7080   22.761   8.6644   30.184   7.7577 -7.422918 11.62987 
1 1 1   20    1   12 o   52.091   3.7485   27.628   3.8910   25.021   5.2576   30.784   5.7856   49.388   5.3227   54.793   5.2795 -5.404388 7.496971 
1 1 1   20    1   13 o   44.060   4.9078   21.351   3.9962   23.866   5.1391   17.503   6.3558   48.201   5.3309   39.919   8.2418 8.281105 9.815638 
1 1 1   20    1   14 o   58.090   3.2517   34.748   3.7351   29.016   5.3034   40.390   5.2613   53.191   4.9852   62.990   4.1763 -9.799641 6.503389 
1 1 1   20    1   15 o   30.534   5.6834   10.326   3.5183   10.028   4.9670   10.626   4.9843   30.093   8.0806   30.974   7.9942 -0.8816528 11.36677 
1 1 1   20    1   16 o   33.153   5.7150   12.148   3.7106   12.751   5.8066   11.732   4.8241   33.686   8.5904   32.619   7.5399 1.067627 11.42996 
1 1 1   20    1   17 o   31.226   4.9408   10.913   3.0665   8.1659   4.6494   13.028   4.0796   27.126   8.0192   35.327   5.7741 -8.200977 9.881681 
1 1 1   20    1   18 o   39.926   4.1045   16.706   3.1176   22.214   4.6581   12.237   4.1960   46.324   5.0278   33.528   6.4891 12.79601 8.208945 
1 1 1   20    1   19 o   36.629   4.7028   14.637   3.3228   18.032   4.6973   11.236   4.7011   41.547   5.6531   31.711   7.5173 9.836069 9.405688 
1 1 1   20    1   20 o   24.149   5.6089   6.3429   3.1332   5.9318   4.4005   6.7655   4.4620   23.527   7.9085   24.771   7.9556 -1.243555 11.21770 
1 1 1   20    1   21 f   56.647   3.3259   33.340   3.7200   34.056   4.9219   32.387   5.6812   57.525   4.2780   55.769   5.0935 1.755920 6.651713 
1 1 1   20    1   22 o   16.987   5.1624  -1.9465   3.5344   3.7096   5.0298  -7.4637   4.9677   21.147   8.2450   12.826   6.2146 8.320551 10.32476 
1 1 1   20    1   23 o   32.380   5.2636   11.928   3.6192   5.9002   5.0678   18.202   5.1704   23.609   8.4473   41.152   6.2821 -17.54323 10.52715 
1 1 1   20    1   24 o   30.836   5.8536   11.759   3.8290   7.7980   6.0041   14.474   4.9709   26.057   9.2075   35.614   7.2306 -9.557318 11.70725 
1 1 1   20    1   25 o   59.783   3.8076   37.965   4.5252   32.665   6.2079   43.974   6.6102   55.178   5.6253   64.388   5.1331 -9.209499 7.615283 
1 1 1   20    1   26 o   44.856   5.1147   23.161   4.3810   19.389   6.4179   26.451   5.9951   40.411   8.2264   49.301   6.0801 -8.889622 10.22944 
1 1 1   20    1   27 o   39.133   6.7068   17.771   5.1818   11.683   6.4279   29.071   8.7570   30.139   9.5355   48.128   9.4339 -17.98936 13.41363 
1 1 1   20    1   28 o   33.705   7.2042   15.336   5.1208   14.727   6.3325   16.486   8.7044   33.691   9.1589   33.719   11.123 -0.2822876E-01 14.40836 
1 1 1   20    1   29 o   30.443   6.4135   12.212   4.2387   10.266   5.9204   14.259   6.0712   27.879   9.1731   33.007   8.9657 -5.128363 12.82691 
1 1 1   20    1   30 o   18.807   5.8772   1.0038   4.3563  -0.2626   6.0413   2.3756   6.2877   17.743   8.0121   19.872   8.6007 -2.128298 11.75440 
1 1 1   20    1   31 o   50.506   6.2725   34.043   5.6137   27.674   9.5792   37.374   6.9281   43.433   11.008   57.578   6.0162 -14.14521 12.54509 
1 1 1   20    1   32 o   19.761   6.0545   2.0682   4.6643  -3.4029   7.7852   5.1317   5.8256   17.802   8.3800   21.720   8.7410 -3.918383 12.10905 
1 1 1   20    1   33 o   20.769   5.8569   3.8054   4.0902   9.7185   5.8824  -1.7294   5.6911   25.761   9.1126   15.777   7.3602 9.984497 11.71373 
1 1 1   20    2    0 o   13.133   8.2560   1.1652   4.4288   1.1652   4.4288   1.1652   4.4288   13.133   8.2560   13.133   8.2560 0.000000 0.000000 
1 1 1   20    2    1 o   48.372   3.5532   23.783   3.4345   22.800   4.8786   24.749   4.8359   47.361   5.1504   49.383   4.8964 -2.021595 7.106396 
1 1 1   20    2    2 o  129.945   1.8843  169.618   4.8938  169.333   7.0495  169.883   6.7992  129.829   2.7149  130.061   2.6138 -0.2327271 3.768683 
1 1 1   20    2    3 o   90.963   2.2102   83.038   4.0132   90.637   5.8287   76.189   5.5337   94.919   3.0704   87.007   3.1800 7.912209 4.420378 
1 1 1   20    2    4 o   93.226   2.2034   87.468   4.1069   90.399   5.8247   84.571   5.7915   94.787   3.0725   91.665   3.1591 3.122070 4.406800 
1 1 1   20    2    5 o   17.653   5.2125  -1.6407   3.3766  -6.1280   4.4941   4.1761   5.1167   12.797   6.1356   22.509   8.4283 -9.711593 10.42509 
1 1 1   20    2    6 o   30.369   5.6083   10.028   3.4213   10.432   4.4724   9.4575   5.3122   31.125   7.3026   29.614   8.5137 1.511908 11.21654 
1 1 1   20    2    7 o   46.644   3.6973   22.146   3.4452   23.412   5.0146   21.013   4.7414   47.903   5.2340   45.385   5.2235 2.518456 7.394607 
1 1 1   20    2    8 o   21.184   5.1571   2.0415   3.2167   8.7161   4.7496  -3.6140   4.3720   28.395   8.0144   13.973   6.4926 14.42118 10.31423 
1 1 1   20    2    9 o   69.841   2.8383   48.943   3.9359   53.394   6.0213   45.623   5.2007   72.554   4.1495   67.128   3.8737 5.426041 5.676661 
1 1 1   20    2   10 o   82.691   2.6357   69.010   4.3508   72.351   6.3951   66.131   5.9365   84.535   3.7826   80.848   3.6714 3.686935 5.271313 
1 1 1   20    2   11 o   84.345   2.4208   70.367   3.9565   77.912   6.5893   66.113   4.9478   87.717   3.7560   80.973   3.0552 6.744171 4.841619 
1 1 1   20    2   12 o   83.726   2.5025   70.929   4.1842   75.887   5.9527   66.087   5.8827   86.647   3.4350   80.806   3.6401 5.841225 5.004943 
1 1 1   20    2   13 f   47.091   4.0354   22.898   3.7685   23.071   5.0292   22.677   5.6909   47.390   5.3061   46.791   6.0813 0.5997353 8.070721 
1 1 1   20    2   14 o   41.386   4.4436   18.209   3.5181   14.221   4.9442   22.298   5.0072   36.243   7.0732   46.528   5.3808 -10.28515 8.887218 
1 1 1   20    2   15 o   25.579   5.6355   6.6821   3.4145   3.0998   4.8035   10.341   4.8546   20.580   8.0505   30.578   7.8884 -9.998049 11.27105 
1 1 1   20    2   16 o   99.974   2.0522  102.135   4.0438   92.022   6.0689  110.210   5.4231   95.372   3.1817  104.575   2.5929 -9.203125 4.104430 
1 1 1   20    2   17 o   62.444   2.9942   40.093   3.6157   39.240   5.8794   40.612   4.5852   61.714   4.7634   63.174   3.6290 -1.460491 5.988320 
1 1 1   20    2   18 o   83.365   2.9828   70.850   4.3116   71.946   8.6035   70.482   4.9824   83.291   5.1647   83.438   2.9857 -0.1471405 5.965598 
1 1 1   20    2   19 o   64.873   2.6609   43.192   3.4274   39.958   5.0330   45.989   4.6804   62.502   4.0262   67.244   3.4801 -4.741673 5.321836 
1 1 1   20    2   20 o   29.019   4.9785   9.1709   3.1991   3.7980   4.4746   14.789   4.5756   20.697   7.8489   37.342   6.1267 -16.64509 9.956939 
1 1 1   20    2   21 o   18.745   5.4185   1.9838   3.1925   1.7769   4.1897   2.2701   4.9299   17.967   7.3430   19.524   7.9699 -1.556822 10.83697 
1 1 1   20    2   22 o   24.412   5.5862   5.3379   3.5672   0.1292   4.8663   11.387   5.2445   17.380   7.5449   31.444   8.2400 -14.06403 11.17242 
1 1 1   20    2   23 o   16.429   5.1349  -2.0548   3.5422   2.3802   5.0532  -6.3393   4.9668   19.589   8.0448   13.270   6.3836 6.318179 10.26980 
1 1 1   20    2   24 o   24.906   6.2600   6.7257   3.9141   8.7734   5.9718   5.1836   5.1825   27.220   9.2129   22.592   8.4777 4.627979 12.51997 
1 1 1   20    2   25 o   26.158   6.4522   8.0581   4.6084   11.609   5.6721   1.1625   7.9046   30.852   8.7743   21.464   9.4624 9.388767 12.90448 
1 1 1   20    2   26 o   32.504   6.9765   12.449   4.7239   9.8432   5.7611   17.797   8.2526   28.334   9.0338   36.674   10.634 -8.339775 13.95297 
1 1 1   20    2   27 o   20.479   5.9661   2.2114   4.1552   6.5621   6.0836  -1.5929   5.6888   24.149   9.1536   16.810   7.6544 7.339193 11.93230 
1 1 1   20    2   28 o   54.067   4.7413   33.613   4.7357   45.671   6.8416   22.523   6.5617   64.914   5.2697   43.219   7.8836 21.69564 9.482680 
1 1 1   20    2   29 o   24.513   5.6910   5.3271   4.2045  -4.1334   5.9912   14.508   5.9020   15.504   7.3137   33.523   8.7212 -18.01889 11.38200 
1 1 1   20    2   30 f   27.226   7.1057   9.6828   4.9557   12.555   8.2359   8.0527   6.2047   29.355   10.742   25.097   9.3042 4.258484 14.21142 
1 1 1   20    2   31 o   20.429   6.0912   2.8126   4.6721  -5.5965   8.3668   6.6229   5.6321   17.567   8.4100   23.292   8.8137 -5.725691 12.18237 
1 1 1   20    2   32 o   19.174   5.8156   1.5031   4.1854  -2.4636   5.8365   5.7023   6.0051   16.006   7.4619   22.342   8.9222 -6.336000 11.63123 
1 1 1   20    2   33 o   19.671   6.2885   1.6871   4.8510   6.4056   8.7896  -0.3797   5.8172   22.659   9.9854   16.683   7.6469 5.976463 12.57707 
1 1 1   20    3    0 o   23.749   9.8435   8.1017   4.6278   8.1017   4.6278   8.1017   4.6278   23.749   9.8435   23.749   9.8435 0.000000 0.000000 
1 1 1   20    3    1 o   39.814   4.5739   17.388   3.3425   9.7962   4.7525   24.820   4.7019   30.160   7.8165   49.468   4.7525 -19.30800 9.147859 
1 1 1   20    3    2 o   99.677   2.1267   99.938   4.2392   98.257   6.0006  101.612   5.9896   98.835   3.0357  100.519   2.9794 -1.684120 4.253464 
1 1 1   20    3    3 o  124.389   2.0217  155.303   4.9886  153.666   6.6293  157.439   7.5749  123.674   2.6801  125.103   3.0274 -1.429108 4.043331 
1 1 1   20    3    4 o  131.905   1.9684  175.070   5.1487  176.333   6.8631  173.445   7.7869  132.495   2.5899  131.315   2.9650 1.180313 3.936862 
1 1 1   20    3    5 f   66.991   2.9044   45.736   3.8602   50.927   5.3682   40.179   5.5549   71.015   3.7796   62.967   4.4110 8.048512 5.808796 
1 1 1   20    3    6 o   44.546   3.8965   20.160   3.4609   22.370   5.1073   18.284   4.7062   46.800   5.4565   42.292   5.5639 4.507107 7.792968 
1 1 1   20    3    7 o   64.010   2.8487   41.475   3.6468   41.034   5.1497   41.918   5.1651   63.666   4.0443   64.354   4.0131 -0.6880722 5.697481 
1 1 1   20    3    8 o   24.372   5.7022   5.8993   3.3009   7.8117   4.7126   4.0572   4.6250   27.026   8.0914   21.719   8.0366 5.307131 11.40432 
1 1 1   20    3    9 o   39.705   4.1817   15.888   3.2560   14.599   4.1488   17.956   5.2538   37.730   5.4979   41.681   6.3024 -3.950645 8.363482 
1 1 1   20    3   10 o   65.648   3.6264   44.723   4.5776   41.612   7.4363   46.621   5.8085   63.560   5.8498   67.736   4.2876 -4.175533 7.252849 
1 1 1   20    3   11 o   65.524   2.9344   43.482   3.7373   44.082   6.0591   43.114   4.7480   65.772   4.6061   65.275   3.6369 0.4967804 5.868877 
1 1 1   20    3   12 f   83.877   2.4609   70.825   4.0291   72.581   6.4769   69.717   5.1459   84.624   3.8269   83.130   3.0951 1.493958 4.921857 
1 1 1   20    3   13 o   82.020   2.4142   67.840   3.9543   72.096   5.7854   64.109   5.4172   84.424   3.4264   79.616   3.4020 4.807709 4.828474 
1 1 1   20    3   14 o   24.848   6.0964   6.0393   3.6995   4.7290   4.9244   7.7368   5.6051   22.697   8.3064   27.000   8.9255 -4.302567 12.19271 
1 1 1   20    3   15 o   19.005   5.4766   1.5062   3.3646   3.5909   4.8050  -0.4991   4.7127   21.144   8.0998   16.866   7.3734 4.277966 10.95324 
1 1 1   20    3   16 f   49.537   3.6886   25.372   3.5512   25.126   5.7174   25.527   4.5313   49.153   5.8159   49.920   4.5385 -0.7670708 7.377224 
1 1 1   20    3   17 o   65.400   2.9980   45.590   3.7329   36.551   5.8879   51.666   4.8270   59.474   4.9500   71.326   3.3838 -11.85138 5.996029 
1 1 1   20    3   18 o   21.218   5.3999   3.9753   3.2645  -1.1779   5.4283   6.8950   4.0860   17.385   7.7308   25.050   7.5413 -7.664289 10.79985 
1 1 1   20    3   19 o   88.660   2.3909   80.381   4.0951   77.933   6.6628   81.867   5.1915   87.374   3.8128   89.945   2.8859 -2.570869 4.781812 
1 1 1   20    3   20 o   58.549   3.0070   35.323   3.5056   31.271   4.9094   39.538   5.0075   55.036   4.4601   62.061   4.0343 -7.025349 6.013989 
1 1 1   20    3   21 o   39.481   4.9375   18.789   3.5626   25.764   4.7363   9.6988   5.4067   49.880   4.7476   29.081   8.6587 20.79926 9.874911 
1 1 1   20    3   22 o   18.475   5.5573   0.9908   3.6017   1.5136   5.0851   0.4646   5.1019   18.934   7.9458   18.015   7.7716 0.9189339 11.11455 
1 1 1   20    3   23 o   22.644   6.2019   4.1088   4.1356   1.2048   5.5880   7.6256   6.1494   19.165   8.1968   26.123   9.3094 -6.958099 12.40373 
1 1 1   20    3   24 f   22.315   6.2552   4.0905   4.3566   6.9617   5.8253   0.4462   6.5628   24.991   9.0452   19.640   8.6426 5.350937 12.51039 
1 1 1   20    3   25 o   18.987   5.7760   1.2506   3.9649   1.2832   5.6311   1.2185   5.5837   19.042   8.1890   18.931   8.1480 0.1118393 11.55204 
1 1 1   20    3   26 f   27.683   6.2600   9.1813   4.2442   13.358   5.8256   4.4565   6.1959   33.024   8.6986   22.341   9.0047 10.68287 12.52004 
1 1 1   20    3   27 o   33.846   6.1121   14.107   4.2594   18.915   6.2486   9.9336   5.8215   39.595   8.1695   28.097   9.0935 11.49783 12.22427 
1 1 1   20    3   28 o   28.788   6.9365   11.427   5.0135   7.2068   8.5053   13.675   6.2064   25.217   10.410   32.358   9.1704 -7.140945 13.87297 
1 1 1   20    3   29 o   19.188   6.1498  -1.1073   4.8132   4.4715   8.3405  -3.8928   5.8935   22.895   9.9075   15.481   7.2885 7.414612 12.29963 
1 1 1   20    3   30 o   18.328   5.7943   0.3899   4.3571  -0.6123   6.2118   1.3605   6.1131   17.711   8.0471   18.945   8.3391 -1.234114 11.58866 
1 1 1   20    3   31 o   16.435   5.3200  -2.9505   4.0770  -7.5460   5.5189   2.5702   6.0490   13.191   6.4321   19.679   8.4756 -6.488686 10.63992 
1 1 1   20    3   32 o   36.873   5.9946   17.652   4.3337   16.719   6.2597   18.511   6.0059   35.507   8.8387   38.239   8.1006 -2.731674 11.98926 
1 1 1   20    3   33 o   16.807   5.4143   0.1324   4.0195  -0.2740   5.6002   0.5641   5.7725   16.455   7.5258   17.160   7.7858 -0.7052307 10.82851 
1 1 1   20    4    0 o   55.513   4.5718   31.642   5.0091   31.642   5.0091   31.642   5.0091   55.513   4.5718   55.513   4.5718 0.000000 0.000000 
1 1 1   20    4    1 o   92.501   2.2336   86.141   4.1292   90.331   5.8584   82.004   5.8208   94.749   3.0915   90.253   3.2247 4.496819 4.467252 
1 1 1   20    4    2 o  104.420   2.1658  109.833   4.4951  110.903   6.0472  108.511   6.7200  105.026   2.8789  103.813   3.2366 1.212639 4.331685 
1 1 1   20    4    3 o   48.622   3.8014   23.683   3.6420   18.640   4.8441   30.240   5.5237   42.718   5.6698   54.526   5.0651 -11.80793 7.602796 
1 1 1   20    4    4 o   95.545   2.1130   91.839   4.0367   92.126   5.7761   91.566   5.6439   95.684   3.0183   95.405   2.9578 0.2793274 4.225991 
1 1 1   20    4    5 o   70.380   2.6462   49.723   3.7135   45.383   5.0369   54.892   5.4965   67.032   3.7571   73.727   3.7276 -6.694984 5.292487 
1 1 1   20    4    6 o   56.170   3.1203   32.035   3.4959   34.978   4.9734   29.161   4.9150   58.754   4.2324   53.586   4.5861 5.167820 6.240600 
1 1 1   20    4    7 o  104.541   2.2711  107.983   4.6284  101.029   5.8417  119.709   7.5861  100.183   2.9155  108.899   3.4831 -8.716225 4.542273 
1 1 1   20    4    8 o  106.118   3.5272  116.848   5.5857  117.880   6.1416  111.905   13.436  108.216   2.8377  104.020   6.4585 4.196182 7.054398 
1 1 1   20    4    9 o   80.575   2.7957   65.775   4.4922   66.078   6.6152   65.515   6.1196   80.708   4.0982   80.442   3.8037 0.2656097 5.591431 
1 1 1   20    4   10 o   96.353   2.7976   92.889   5.1240   98.104   8.8321   90.244   6.2909   98.172   4.4983   94.535   3.3273 3.637108 5.595141 
1 1 1   20    4   11 o   72.621   2.9789   53.898   4.2960   50.183   6.3208   57.088   5.8565   70.200   4.5020   75.042   3.9021 -4.842064 5.957742 
1 1 1   20    4   12 o   41.595   4.5981   17.962   3.8101   18.284   5.6632   17.696   5.1500   41.870   6.7628   41.320   6.2318 0.5504112 9.196233 
1 1 1   20    4   13 o   62.321   3.2255   39.814   3.9986   35.431   5.6888   44.093   5.6216   58.838   4.8342   65.803   4.2715 -6.964848 6.451034 
1 1 1   20    4   14 o   48.291   4.5807   24.320   4.2267   24.240   5.2595   24.466   7.1021   48.486   5.4238   48.095   7.3834 0.3906136 9.161437 
1 1 1   20    4   15 o   31.170   5.3821   10.641   3.4154   7.0833   4.7222   14.544   4.9458   25.703   8.1772   36.638   7.0000 -10.93502 10.76414 
1 1 1   20    4   16 o   30.315   5.8440   10.370   3.6668   8.9041   5.4039   11.621   4.9918   28.324   8.7022   32.305   7.8025 -3.981119 11.68791 
1 1 1   20    4   17 o   47.482   4.0216   23.582   3.8141   22.677   5.4547   24.448   5.3353   46.526   5.8619   48.437   5.5074 -1.911026 8.043251 
1 1 1   20    4   18 o   45.944   4.5528   22.399   4.1630   23.637   5.7315   21.016   6.0566   47.442   6.0406   44.446   6.8135 2.995911 9.105666 
1 1 1   20    4   19 o   15.726   5.0711  -2.8905   3.5343  -0.5812   5.3551  -4.6727   4.7043   17.679   7.7919   13.773   6.4924 3.905806 10.14225 
1 1 1   20    4   20 o   26.754   6.3466   7.1500   4.0986   3.9043   5.2993   11.982   6.4660   21.639   8.4576   31.868   9.4651 -10.22920 12.69328 
1 1 1   20    4   21 o   28.160   5.8353   9.1659   3.5913   6.7013   5.4729   11.030   4.7593   25.099   8.7985   31.221   7.6675 -6.122068 11.67062 
1 1 1   20    4   22 f   21.164   5.7891   2.2553   3.5843  -0.8745   4.4880   7.7670   5.9558   15.870   7.0457   26.459   9.1876 -10.58975 11.57823 
1 1 1   20    4   23 o   38.991   5.3529   16.874   4.0759   21.041   6.1735   13.653   5.4268   43.757   7.0543   34.226   8.0531 9.530548 10.70587 
1 1 1   20    4   24 o   21.028   6.0168   3.3512   3.9191   4.8028   5.8523   2.1708   5.2771   22.596   8.8754   19.459   8.1262 3.136503 12.03359 
1 1 1   20    4   25 o   33.487   6.2999   13.629   4.3485   16.920   6.3616   10.742   5.9576   37.429   8.6628   29.545   9.1493 7.884306 12.59978 
1 1 1   20    4   26 o   23.775   6.7359   5.5603   4.7447   4.3451   8.2980   6.1507   5.7834   23.761   10.069   23.788   8.9500 -0.2724457E-01 13.47177 
1 1 1   20    4   27 o   19.098   6.0694  -2.5564   4.6446   5.4571   8.0811  -6.5094   5.6758   24.075   10.055   14.122   6.8008 9.952835 12.13887 
1 1 1   20    4   28 o   17.471   5.4941  -1.8562   4.1962   3.9061   5.8505  -7.9611   6.0219   21.001   8.6458   13.940   6.7817 7.061186 10.98821 
1 1 1   20    4   29 o   20.633   6.0085   3.1589   4.1727   6.7675   6.0068  -0.2063   5.8007   23.737   9.0669   17.529   7.8866 6.207802 12.01692 
1 1 1   20    4   30 o   19.207   5.7392   1.3323   4.0503   6.1601   5.8572  -3.0919   5.6070   22.963   8.9087   15.451   7.2380 7.511604 11.47841 
1 1 1   20    4   31 o   27.775   6.5124   10.462   4.2223   10.843   5.7958   10.032   6.1636   28.379   9.0623   27.172   9.3551 1.206522 13.02474 
1 1 1   20    4   32 o   37.258   6.1375   18.321   4.5217   15.257   6.3777   21.418   6.4118   33.325   9.2485   41.191   8.0708 -7.865677 12.27491 
1 1 1   20    5    0 o   77.495   3.8323   60.786   5.9087   60.786   5.9087   60.786   5.9087   77.495   3.8323   77.495   3.8323 0.000000 0.000000 
1 1 1   20    5    1 o   74.589   2.8533   56.390   4.2440   53.696   6.1441   58.848   5.8691   72.844   4.2173   76.335   3.8443 -3.491196 5.706507 
1 1 1   20    5    2 o   63.929   2.8554   41.322   3.6507   40.964   5.1645   41.679   5.1612   63.649   4.0571   64.208   4.0191 -0.5595665 5.710783 
1 1 1   20    5    3 o   74.693   2.5050   55.991   3.7287   63.105   5.4745   49.834   5.0926   79.112   3.4600   70.275   3.6233 8.836678 5.010004 
1 1 1   20    5    4 o   30.144   5.5671   9.8318   3.3913   9.7999   4.7223   9.8658   4.8734   30.100   7.7872   30.188   7.9580 -0.8798027E-01 11.13418 
1 1 1   20    5    5 o   88.496   2.4664   78.783   4.3377   77.026   5.7881   81.035   6.5514   87.412   3.3108   89.580   3.6568 -2.167572 4.932870 
1 1 1   20    5    6 o   50.305   4.1785   26.140   4.0161   26.535   5.0170   25.434   6.7009   51.041   4.9147   49.570   6.7591 1.470970 8.356992 
1 1 1   20    5    7 o   29.193   6.3104   9.3442   3.9776   10.312   4.8646   7.3918   6.9091   30.772   7.8720   27.614   9.8650 3.157766 12.62086 
1 1 1   20    5    8 o   87.516   2.4803   77.353   4.1818   77.508   6.9121   77.264   5.2521   87.463   3.9514   87.568   2.9989 -0.1041565 4.960554 
1 1 1   20    5    9 o   69.649   2.9401   50.393   3.9419   44.479   6.2853   54.227   5.0610   66.041   4.7587   73.258   3.4542 -7.216621 5.880180 
1 1 1   20    5   10 o  149.998   1.8854  225.545   5.4886  230.050   8.9517  222.831   6.9477  151.083   2.9625  148.913   2.3328 2.169266 3.770729 
1 1 1   20    5   11 o   75.017   3.1072   55.591   4.1297   60.940   8.1325   53.733   4.7937   77.090   5.2747   72.944   3.2859 4.146149 6.214468 
1 1 1   20    5   12 o  122.853   2.0043  153.297   4.7649  147.172   7.7054  157.089   6.0632  120.724   3.1913  124.982   2.4256 -4.257263 4.008524 
1 1 1   20    5   13 o   45.004   3.8049   20.252   3.3433   23.643   5.4909   18.255   4.2145   47.821   5.7411   42.188   4.9949 5.633026 7.609866 
1 1 1   20    5   14 o   79.955   2.4840   65.090   3.7484   63.788   6.4376   65.759   4.6106   79.170   4.0657   80.740   2.8552 -1.570168 4.968085 
1 1 1   20    5   15 o   17.437   5.3309   0.0353   3.3095   0.1822   5.4277  -0.0517   4.1755   18.600   8.0199   16.273   7.0254 2.327875 10.66189 
1 1 1   20    5   16 o   14.606   4.7560  -2.4925   2.9605  -2.7221   5.3881  -2.3932   3.5433   16.304   7.4308   12.907   5.9380 3.396419 9.511953 
1 1 1   20    5   17 o   28.290   5.7650   8.9397   3.4157   9.4883   5.2056   8.5249   4.5264   28.978   8.4594   27.602   7.8344 1.376707 11.52994 
1 1 1   20    5   18 o   75.404   2.7812   59.178   4.1015   51.102   6.2070   65.436   5.4644   70.553   4.3989   80.256   3.4044 -9.702461 5.562331 
1 1 1   20    5   19 o   66.086   3.1279   44.976   4.1338   45.383   5.8980   44.583   5.7954   66.371   4.4432   65.801   4.4037 0.5703583 6.255816 
1 1 1   20    5   20 o   74.899   2.6868   56.744   3.9630   61.182   6.2620   53.778   5.1185   77.194   4.0560   72.604   3.5249 4.589355 5.373647 
1 1 1   20    5   21 o   54.088   3.8221   30.615   4.1326   30.953   5.7784   30.261   5.9127   54.436   5.3075   53.739   5.5013 0.6971359 7.644188 
1 1 1   20    5   22 o   29.203   5.7304   10.002   3.4557   10.872   4.4153   8.6262   5.5518   31.006   7.2436   27.401   8.8815 3.605482 11.46083 
1 1 1   20    5   23 o   61.171   4.2156   39.760   5.1333   35.742   6.8879   44.780   7.6988   57.724   5.9662   64.618   5.9572 -6.893818 8.431134 
1 1 1   20    5   24 o   44.795   5.8105   23.595   4.5332   22.714   8.4876   23.946   5.3620   42.340   10.142   47.250   5.6740 -4.910908 11.62095 
1 1 1   20    5   25 o   55.845   4.9756   33.297   5.3321   40.323   9.1953   29.738   6.5449   59.496   7.7276   52.195   6.2697 7.301720 9.951103 
1 1 1   20    5   26 o   22.137   6.2586   4.3733   4.2772   6.2576   5.8655   2.2336   6.2505   23.896   9.0086   20.377   8.6905 3.519661 12.51716 
1 1 1   20    5   27 o   25.094   6.4550   7.5712   4.1992   7.6159   5.8653   7.5242   6.0146   25.134   9.0783   25.054   9.1789 0.8046150E-01 12.90998 
1 1 1   20    5   28 o   40.898   5.5774   20.330   4.4478   11.185   6.0412   31.155   6.5727   29.114   9.2476   52.683   6.2380 -23.56848 11.15482 
1 1 1   20    5   29 o   23.668   6.1892   6.3734   4.0887   2.8896   5.7288   9.9905   5.8373   19.825   8.3820   27.512   9.1085 -7.686562 12.37832 
1 1 1   20    5   30 o   27.713   6.5809   10.332   4.3248   9.3440   6.1364   11.308   6.0961   26.497   9.3138   28.929   9.2998 -2.431793 13.16183 
1 1 1   20    5   31 o   32.383   6.3119   13.957   4.2159   13.781   5.8580   14.146   6.0722   32.261   8.8263   32.505   9.0254 -0.2432594 12.62387 
1 1 1   20    5   32 o   18.443   5.5472  -0.5580   4.1442  -8.2233   5.8572   7.1262   5.8645   13.339   6.5300   23.546   8.9690 -10.20658 11.09434 
1 1 1   20    6    0 o   20.697   9.8097   6.4875   4.5766   6.4875   4.5766   6.4875   4.5766   20.697   9.8097   20.697   9.8097 0.000000 0.000000 
1 1 1   20    6    1 o   58.082   3.1375   34.349   3.6156   32.898   5.3986   35.529   4.8688   56.909   4.7432   59.256   4.1083 -2.346928 6.275015 
1 1 1   20    6    2 o   76.871   2.6820   59.858   4.1014   57.960   6.0658   61.456   5.5669   75.701   4.0064   78.042   3.5666 -2.340607 5.363934 
1 1 1   20    6    3 f  108.511   2.3292  118.873   5.0424  122.073   6.9505  115.317   7.3265  110.090   3.1567  106.932   3.4258 3.157921 4.658420 
1 1 1   20    6    4 o   65.448   3.3316   43.758   4.3218   45.396   5.8068   41.723   6.4710   66.909   4.3393   63.987   5.0565 2.922081 6.663165 
1 1 1   20    6    5 o  110.921   2.6282  124.707   5.5862  125.632   6.9826  123.062   9.3108  111.665   3.1266  110.177   4.2254 1.488228 5.256334 
1 1 1   20    6    6 o   42.341   4.6314   20.170   3.5339   24.380   4.5695   13.905   5.5743   48.950   4.6675   35.731   8.0009 13.21857 9.262818 
1 1 1   20    6    7 o   26.620   5.1326   7.4132   3.1244   2.5358   4.4613   12.108   4.3770   19.622   7.7359   33.618   6.7478 -13.99576 10.26528 
1 1 1   20    6    8 o   50.683   3.8362   27.978   3.5861   21.332   5.9271   31.815   4.5041   45.353   6.5345   56.013   4.0206 -10.66046 7.672310 
1 1 1   20    6    9 o   60.649   3.2454   37.223   3.8324   38.554   6.2156   36.407   4.8678   61.397   5.0617   59.901   4.0632 1.496635 6.490838 
1 1 1   20    6   10 o   63.183   3.1715   41.581   3.8080   37.400   6.2869   44.004   4.7858   60.421   5.2026   65.944   3.6287 -5.523293 6.343048 
1 1 1   20    6   11 o   75.328   3.0895   58.779   4.1091   55.515   7.8366   60.016   4.8257   73.537   5.3283   77.118   3.1288 -3.580139 6.179003 
1 1 1   20    6   12 o   91.842   2.4055   86.483   4.3555   75.375   6.4388   95.854   5.9139   86.223   3.7338   97.460   3.0340 -11.23698 4.811082 
1 1 1   20    6   13 o   19.588   5.7896   1.4483   3.7159   0.5624   6.1423   1.9598   4.6668   20.026   8.5804   19.149   7.7753 0.8772984 11.57917 
1 1 1   20    6   14 o   87.560   2.7148   77.059   4.5720   80.934   7.6687   74.922   5.6947   89.072   4.3048   86.047   3.3091 3.024147 5.429658 
1 1 1   20    6   15 o   64.945   3.4874   42.133   4.4450   49.992   7.1828   37.256   5.6587   69.626   5.1581   60.263   4.6950 9.363415 6.974863 
1 1 1   20    6   16 o   31.979   5.7175   11.412   3.6196   12.295   5.6347   10.790   4.7230   32.890   8.5050   31.068   7.6434 1.822828 11.43490 
1 1 1   20    6   17 o   43.436   4.6659   20.807   3.7799   14.273   5.3872   27.144   5.3050   35.719   7.7584   51.153   5.1855 -15.43398 9.331768 
1 1 1   20    6   18 o   30.522   5.7956   10.535   3.5772   10.501   5.6065   10.559   4.6458   30.344   8.7538   30.700   7.5977 -0.3566151 11.59117 
1 1 1   20    6   19 o   35.891   5.1895   14.956   3.5733   10.878   5.5880   17.777   4.6477   30.655   8.7061   41.127   5.6504 -10.47216 10.37895 
1 1 1   20    6   20 o   30.154   5.6416   10.132   3.4373   12.331   5.3192   8.5552   4.5041   32.815   8.1350   27.492   7.8188 5.323053 11.28328 
1 1 1   20    6   21 o   52.226   4.1219   28.091   4.2512   33.498   6.6835   24.417   5.5094   56.297   5.9360   48.156   5.7204 8.140846 8.243722 
1 1 1   20    6   22 o   29.691   6.7272   5.9279   3.8474   20.676   9.2739   2.8620   4.2284   40.250   11.147   19.131   7.5347 21.11927 13.45436 
1 1 1   20    6   23 o   63.994   4.5787   46.345   4.9923   40.524   9.6702   48.459   5.8292   59.670   8.1030   68.317   4.2663 -8.646687 9.157490 
1 1 1   20    6   24 o   23.284   6.5428   4.7710   4.2367   6.9138   7.7328   3.8519   5.0645   25.682   10.166   20.886   8.2397 4.795698 13.08568 
1 1 1   20    6   25 o   64.552   4.1674   45.680   5.2691   49.341   7.0020   40.901   8.0006   68.162   5.1363   60.943   6.5640 7.218658 8.334753 
1 1 1   20    6   26 o   23.034   6.9044   3.9581   5.0039   3.5820   5.8236   5.0194   9.7819   21.086   8.6440   24.981   10.769 -3.895674 13.80889 
1 1 1   20    6   27 o   37.429   5.8038   17.072   4.4653   25.416   6.5347   9.7645   6.1158   47.252   6.9148   27.606   9.3232 19.64607 11.60762 
1 1 1   20    6   28 o   21.829   5.9329   4.0327   4.0535  -1.1277   5.6970   9.3238   5.7687   16.848   7.6686   26.811   9.0548 -9.963116 11.86583 
1 1 1   20    6   29 f   34.872   6.2783   15.852   4.4007   14.788   6.2096   16.926   6.2375   33.476   9.0559   36.269   8.6981 -2.793346 12.55650 
1 1 1   20    6   30 o   18.373   5.7695   0.5201   4.2868  -1.3917   5.9485   2.5856   6.1831   16.875   7.7341   19.870   8.5634 -2.994480 11.53902 
1 1 1   20    6   31 o   56.265   4.3175   35.982   4.8117   40.975   6.7947   30.960   6.8150   60.726   5.5945   51.804   6.5776 8.921780 8.635039 
1 1 1   20    6   32 o   19.255   5.8737   2.5627   4.1970   4.4683   5.6742   0.2607   6.2365   20.654   8.5106   17.856   8.0977 2.797482 11.74746 
1 1 1   20    7    0 o   12.241   7.9633   0.0920   4.5464   0.0920   4.5464   0.0920   4.5464   12.241   7.9633   12.241   7.9633 0.000000 0.000000 
1 1 1   20    7    1 f   41.270   3.9920   17.435   3.2938   17.421   4.5963   17.449   4.7225   41.267   5.5691   41.274   5.7209 -0.7091522E-02 7.983948 
1 1 1   20    7    2 o   73.416   2.8220   53.606   4.0545   50.283   5.1568   58.987   6.5617   70.557   3.6543   76.275   4.3013 -5.717796 5.644070 
1 1 1   20    7    3 o  108.752   3.5720  125.878   5.8541  128.914   6.4796  112.394   13.656  113.186   2.8624  104.318   6.5454 8.867363 7.143959 
1 1 1   20    7    4 o   26.452   6.0387   7.2346   3.5735   7.0741   4.5557   7.4913   5.7616   25.874   7.9984   27.029   9.0493 -1.155697 12.07738 
1 1 1   20    7    5 o  139.781   2.0836  196.779   5.8245  198.713   8.2229  194.831   8.2515  140.478   2.9268  139.085   2.9663 1.392334 4.167138 
1 1 1   20    7    6 o   41.472   4.2896   17.764   3.5136   17.515   5.3852   17.948   4.6365   41.116   6.5488   41.829   5.5423 -0.7128448 8.579227 
1 1 1   20    7    7 o  100.135   2.3814   99.466   4.4760  106.434   7.9411   96.222   5.4188  102.502   3.8736   97.768   2.7713 4.734497 4.762872 
1 1 1   20    7    8 o   26.722   6.0437   7.6525   3.6476   5.9460   6.0298   8.6374   4.5809   25.261   9.1967   28.183   7.8437 -2.921494 12.08731 
1 1 1   20    7    9 o   69.301   3.2000   48.621   4.2908   50.060   7.0621   47.778   5.4023   69.956   5.0475   68.645   3.9349 1.310898 6.400046 
1 1 1   20    7   10 o   34.133   5.8463   12.286   3.8619   15.572   6.3598   10.367   4.8606   37.515   8.6477   30.752   7.8699 6.763058 11.69265 
1 1 1   20    7   11 o   40.298   5.4519   18.978   4.0170   12.882   6.6766   22.437   5.0291   33.881   9.4825   46.715   5.3828 -12.83417 10.90380 
1 1 1   20    7   12 o   39.405   6.0906   19.763   3.6074   12.194   9.1342   21.162   3.9266   33.242   11.394   45.569   4.3084 -12.32633 12.18130 
1 1 1   20    7   13 o   70.931   2.5808   51.050   3.4171   50.965   6.0229   51.090   4.1495   70.707   4.2590   71.155   2.9159 -0.4474106 5.161547 
1 1 1   20    7   14 o   50.857   3.8150   24.981   3.4099   30.450   6.9448   23.243   3.9142   53.948   6.4365   47.766   4.0973 6.182186 7.629990 
1 1 1   20    7   15 o   30.933   5.6908   9.6485   3.2831   13.795   6.2452   8.0647   3.8594   34.799   8.9295   27.066   7.0574 7.732992 11.38170 
1 1 1   20    7   16 o   66.731   2.8148   45.171   3.5408   46.541   6.1676   44.497   4.3244   67.245   4.5860   66.217   3.2653 1.027557 5.629693 
1 1 1   20    7   17 o   33.789   5.1549   12.310   3.3000   14.229   5.4187   11.179   4.1605   35.655   7.8127   31.923   6.7270 3.731644 10.30972 
1 1 1   20    7   18 o   63.511   3.0919   42.691   3.7605   36.455   5.9895   46.749   4.8315   59.278   5.0520   67.744   3.5660 -8.466442 6.183781 
1 1 1   20    7   19 o   32.351   6.7152   9.7486   3.6440   17.645   9.2363   8.2929   3.9657   37.528   11.346   27.174   7.1858 10.35365 13.43043 
1 1 1   20    7   20 o   57.145   4.2295   36.110   4.4963   29.079   7.4119   40.204   5.6559   51.883   7.1429   62.407   4.5314 -10.52414 8.459023 
1 1 1   20    7   21 o   15.980   5.3151  -5.0754   3.9785  -1.9933   6.9943  -6.5496   4.8373   18.970   8.5905   12.991   6.2615 5.978909 10.63026 
1 1 1   20    7   22 o   64.739   3.5657   45.020   4.3724   40.257   7.2228   47.776   5.4933   61.424   5.8794   68.054   4.0360 -6.629833 7.131400 
1 1 1   20    7   23 o   22.218   6.4867   2.0726   4.1510   8.6329   8.3701  -0.0671   4.7802   27.606   10.662   16.829   7.3911 10.77663 12.97346 
1 1 1   20    7   24 o   53.677   3.9846   31.543   4.1720   25.947   6.1846   36.216   5.6516   48.725   6.3465   58.629   4.8197 -9.904285 7.969159 
1 1 1   20    7   25 o   20.687   5.8702   2.8524   4.1915  -7.4394   8.0712   6.6529   4.9048   17.259   8.2620   24.115   8.3411 -6.856594 11.74033 
1 1 1   20    7   26 o   22.365   6.1430   5.0594   3.9528   4.0304   5.5294   6.1348   5.6529   21.203   8.5229   23.527   8.8491 -2.323820 12.28600 
1 1 1   20    7   27 o   18.820   5.7520   1.5636   3.9676   1.1704   5.7407   1.9231   5.4897   18.657   8.1472   18.983   8.1219 -0.3267040 11.50402 
1 1 1   20    7   28 o   20.368   6.3109  -1.9999   4.7623  -7.1678   5.7096   9.8151   8.6331   13.721   6.6526   27.015   10.726 -13.29352 12.62171 
1 1 1   20    7   29 f   18.850   6.1393  -1.0032   4.9053  -1.7213   5.8425   0.7122   9.0298   16.592   7.6297   21.108   9.6204 -4.516155 12.27863 
1 1 1   20    7   30 o   24.409   6.3233   7.3129   4.1547   4.6372   5.7600   10.215   5.9986   21.298   8.6416   27.519   9.2335 -6.221390 12.64655 
1 1 1   20    7   31 o   19.349   5.9065   2.3380   4.1714   2.7314   5.9989   1.9697   5.8045   19.738   8.4689   18.959   8.2355 0.7786083 11.81297 
1 1 1   20    7   32 o   16.882   5.4385  -0.2469   4.0605  -0.4431   5.5545  -0.0217   5.9508   16.532   7.5375   17.232   7.8420 -0.7004795 10.87708 
1 1 1   20    8    0 o   67.792   3.3794   46.504   4.5577   46.504   4.5577   46.504   4.5577   67.792   3.3794   67.792   3.3794 0.000000 0.000000 
1 1 1   20    8    1 o   72.609   5.2673   60.174   4.9423   62.104   5.3224   48.086   13.318   78.450   3.3922   66.768   9.9735 11.68251 10.53463 
1 1 1   20    8    2 o   49.597   3.8632   26.090   3.6872   30.609   4.9113   20.252   5.5819   54.888   4.4739   44.305   6.2994 10.58319 7.726483 
1 1 1   20    8    3 o   89.027   2.3302   79.227   4.1031   75.336   5.3627   84.722   6.3724   86.459   3.1013   91.595   3.4786 -5.136269 4.660336 
1 1 1   20    8    4 o   50.836   3.5244   26.569   3.4862   19.237   4.8223   34.596   5.0459   43.305   5.5678   58.367   4.3226 -15.06181 7.048779 
1 1 1   20    8    5 o   80.551   2.3769   65.492   3.8228   65.199   5.2511   65.824   5.5761   80.381   3.2664   80.722   3.4539 -0.3413010 4.753846 
1 1 1   20    8    6 o   79.322   2.4833   63.670   3.9334   67.634   5.5539   59.682   5.5714   81.830   3.3936   76.815   3.6265 5.014915 4.966682 
1 1 1   20    8    7 o  130.949   2.0984  173.916   5.4366  164.370   8.1823  181.460   7.2745  127.627   3.2056  134.271   2.7089 -6.644394 4.196885 
1 1 1   20    8    8 o   54.500   3.4617   30.293   3.7455   30.746   5.6662   29.942   4.9916   54.794   5.1705   54.205   4.6044 0.5890846 6.923449 
1 1 1   20    8    9 o  134.848   1.9176  185.488   5.0141  172.530   7.9934  193.895   6.4384  130.791   3.0558  138.904   2.3176 -8.113251 3.835215 
1 1 1   20    8   10 o   20.593   5.3982   3.2651   3.2595  -1.9879   5.5218   6.0746   4.0382   17.184   7.7147   24.002   7.5528 -6.817278 10.79633 
1 1 1   20    8   11 o   73.073   2.6593   53.523   3.6716   56.123   6.3970   52.246   4.4836   74.219   4.3096   71.928   3.1168 2.291473 5.318504 
1 1 1   20    8   12 o   78.948   3.0248   63.318   4.1760   63.977   8.2247   63.089   4.8473   78.859   5.2149   79.036   3.0665 -0.1776962 6.049630 
1 1 1   20    8   13 o   29.007   5.6624   10.028   3.3939   5.5000   6.4723   11.745   3.9858   24.925   9.4435   33.089   6.2508 -8.163910 11.32483 
1 1 1   20    8   14 o   52.388   3.5690   26.895   3.4065   31.684   6.4995   25.081   3.9998   55.170   5.8905   49.607   4.0315 5.562588 7.137994 
1 1 1   20    8   15 o   28.739   5.8717   9.0791   3.3522   9.4986   6.2265   8.9080   3.9779   29.098   9.4032   28.380   7.0347 0.7183857 11.74336 
1 1 1   20    8   16 o   25.453   6.3281   6.3057   3.2892   6.8013   8.1568   6.2095   3.5944   27.060   10.510   23.846   7.0513 3.213888 12.65628 
1 1 1   20    8   17 o   43.235   4.2876   17.665   3.3752   24.752   6.6286   15.184   3.9217   48.195   6.8768   38.276   5.1230 9.919758 8.575294 
1 1 1   20    8   18 o   33.495   5.9517   13.113   3.7513   11.875   7.0098   13.609   4.4407   31.728   9.9445   35.262   6.5421 -3.533504 11.90341 
1 1 1   20    8   19 o   18.790   5.5144   1.7738   3.2915   1.5137   5.5928   1.9116   4.0712   19.660   8.2956   17.921   7.2677 1.739393 11.02889 
1 1 1   20    8   20 o   48.349   3.7317   24.256   3.4534   24.936   5.8136   23.885   4.2928   48.578   5.9838   48.120   4.4605 0.4577713 7.463415 
1 1 1   20    8   21 o   37.173   5.3729   17.282   3.6229   10.893   6.4206   20.266   4.3882   30.291   9.5220   44.055   4.9803 -13.76468 10.74576 
1 1 1   20    8   22 o   56.104   3.7343   31.929   3.8886   36.942   7.1367   29.812   4.6375   58.617   6.0875   53.592   4.3267 5.025070 7.468510 
1 1 1   20    8   23 o   25.135   6.3980   7.2949   3.9296   3.3225   8.6690   8.3222   4.4085   23.602   10.156   26.668   7.7849 -3.065708 12.79605 
1 1 1   20    8   24 o   28.375   5.1666   11.783   3.3634  -3.3567   8.5046   14.590   3.6620   19.586   9.0830   37.163   4.9269 -17.57742 10.33322 
1 1 1   20    8   25 o   53.170   3.8709   30.418   4.0800   29.832   6.1430   30.881   5.4576   52.446   5.8565   53.894   5.0633 -1.447914 7.741793 
1 1 1   20    8   26 o   45.043   4.9776   23.060   4.4841   23.201   6.3484   22.919   6.3345   45.193   7.0237   44.893   7.0550 0.2994308 9.955216 
1 1 1   20    8   27 o   53.158   4.2433   31.440   4.4571   25.989   6.2205   37.190   6.3894   47.968   6.4841   58.349   5.4752 -10.38106 8.486538 
1 1 1   20    8   28 o   28.731   6.1666   10.403   4.2234   16.172   6.0920   5.0647   5.8604   35.511   8.6464   21.951   8.7947 13.55962 12.33319 
1 1 1   20    8   29 o   22.195   6.1618   5.2658   4.1054   7.5476   5.7403   2.8766   5.8738   24.498   8.9679   19.893   8.4525 4.605249 12.32352 
1 1 1   20    8   30 o   25.338   6.7003   8.6178   5.0070   11.549   5.9495   1.5007   9.2701   29.197   9.1636   21.478   9.7779 7.718382 13.40070 
1 1 1   20    8   31 o   23.513   6.8436   6.4060   4.9823   6.2405   6.0492   6.7551   8.7848   22.868   9.0105   24.158   10.303 -1.289982 13.68727 
1 1 1   20    8   32 o   17.031   5.5870  -1.4109   4.7361   1.9667   5.9120  -7.4616   7.9129   18.323   8.1168   15.739   7.6797 2.583341 11.17407 
1 1 1   20    9    0 o  135.497   3.8287  185.159   10.357  185.159   10.357  185.159   10.357  135.497   3.8287  135.497   3.8287 0.000000 0.000000 
1 1 1   20    9    1 o   92.586   2.7081   87.577   4.7117   84.384   8.1250   89.195   5.7835   91.102   4.4593   94.070   3.0740 -2.968155 5.416157 
1 1 1   20    9    2 o  172.894   1.9171  301.570   6.5641  294.939   9.9466  306.687   8.7366  171.126   2.9062  174.662   2.5010 -3.536194 3.834203 
1 1 1   20    9    3 o   66.076   2.9274   44.693   3.7982   42.039   5.8594   46.617   4.9880   64.267   4.5587   67.885   3.6739 -3.617752 5.854831 
1 1 1   20    9    4 o  129.055   2.1440  167.768   5.5319  162.101   7.7140  173.768   7.9374  126.810   3.0416  131.300   3.0226 -4.490623 4.288051 
1 1 1   20    9    5 o   18.775   5.3056  -0.6588   3.5992  -7.5800   5.2014   5.7000   4.9856   13.435   6.4799   24.115   8.4030 -10.68011 10.61129 
1 1 1   20    9    6 o  100.888   2.0702  101.658   4.0104  105.773   6.7422   99.405   4.9890  102.352   3.2936   99.424   2.5089 2.928650 4.140401 
1 1 1   20    9    7 o   65.844   2.9095   44.810   3.6552   41.196   6.0257   46.915   4.5978   63.543   4.7414   68.145   3.3735 -4.601948 5.819074 
1 1 1   20    9    8 o   95.146   2.2154   92.400   4.1287   85.574   6.3894   97.294   5.4099   91.996   3.4726   98.296   2.7518 -6.299026 4.430778 
1 1 1   20    9    9 o   60.590   2.9270   38.929   3.3898   28.422   5.0822   47.349   4.5497   52.729   4.8191   68.450   3.3234 -15.72032 5.853967 
1 1 1   20    9   10 o   74.425   3.2439   59.165   4.2272   50.947   7.9494   62.404   4.9914   70.253   5.6577   78.598   3.1753 -8.345184 6.487816 
1 1 1   20    9   11 o   14.504   4.8948  -5.0748   3.5024  -8.4258   6.8995  -3.9116   4.0652   15.962   7.6408   13.045   6.1201 2.917338 9.789663 
1 1 1   20    9   12 o   65.003   5.0450   44.166   4.2240   45.027   12.163   44.048   4.5043   64.052   9.4945   65.954   3.4147 -1.902046 10.08990 
1 1 1   20    9   13 o   54.118   3.7190   0.0000   0.0000  ?   ?    29.751   4.0253  ?   ?    54.118   3.7190      ?      ? 
1 1 1   20    9   14 o   31.696   6.3663   7.3111   3.2816   20.075   8.7613   5.2281   3.5393   41.180   10.582   22.212   7.0806 18.96773 12.73256 
1 1 1   20    9   15 o   66.381   3.6940   43.499   3.6075   49.197   9.1658   42.455   3.9242   68.019   6.7377   64.744   3.0306 3.275070 7.387910 
1 1 1   20    9   16 o   48.806   3.8064   24.202   3.3919   26.192   6.3232   23.398   4.0191   49.818   6.3463   47.794   4.2045 2.023605 7.612747 
1 1 1   20    9   17 f   25.616   5.7898   6.8558   3.1059   8.1338   5.8732   6.3597   3.6595   27.163   9.1365   24.068   7.1142 3.094757 11.57960 
1 1 1   20    9   18 o   45.228   3.8988   21.836   3.3859   19.978   5.4719   22.988   4.3101   43.308   6.3175   47.149   4.5708 -3.840900 7.797617 
1 1 1   20    9   19 o   39.328   4.7002   16.819   3.5161   16.408   5.5682   17.092   4.5344   38.307   7.5363   40.349   5.6190 -2.041744 9.400493 
1 1 1   20    9   20 o   37.518   5.1764   15.363   3.5310   16.097   6.3680   15.037   4.2430   37.230   8.7001   37.806   5.6115 -0.5762215 10.35282 
1 1 1   20    9   21 o   48.977   4.0549   24.435   3.7498   28.740   6.6786   22.453   4.5314   51.604   6.4709   46.349   4.8884 5.255577 8.109815 
1 1 1   20    9   22 o   24.538   6.1290   6.6942   3.6213   5.9954   6.5334   7.0042   4.3508   24.350   9.4168   24.726   7.8473 -0.3756943 12.25791 
1 1 1   20    9   23 o   29.626   6.5098   10.736   3.8976   9.6098   8.6091   11.026   4.3712   28.353   10.848   30.898   7.2002 -2.544796 13.01968 
1 1 1   20    9   24 o   21.230   6.3394  -0.7772   3.7249   10.660   8.8743  -3.2232   4.1039   29.240   11.064   13.219   6.1924 16.02019 12.67875 
1 1 1   20    9   25 o   28.428   6.0673   9.4707   3.6935   12.601   5.9287   7.4851   4.7218   31.747   8.9519   25.109   8.1921 6.638630 12.13454 
1 1 1   20    9   26 o   41.413   6.6966   21.672   5.1093   23.243   9.2361   20.979   6.1332   40.720   11.057   42.106   7.5574 -1.386345 13.39324 
1 1 1   20    9   27 o   17.979   5.9625  -3.1672   4.7599   0.8595   8.9029  -4.7790   5.6326   21.256   9.6513   14.702   7.0041 6.553469 11.92493 
1 1 1   20    9   28 o   29.750   6.4819   12.267   4.6183   6.8455   7.2464   15.976   5.9931   24.159   9.7378   35.341   8.5578 -11.18286 12.96376 
1 1 1   20    9   29 o   48.361   4.5730   26.778   4.3754   22.561   6.1324   31.150   6.2446   43.982   6.9714   52.740   5.9202 -8.757053 9.146010 
1 1 1   20    9   30 f   19.740   5.8230   2.4860   4.0163   6.2406   5.7781  -1.0237   5.5865   22.882   8.8544   16.597   7.5651 6.284752 11.64604 
1 1 1   20    9   31 o   23.691   7.1336   4.7287   6.0294   13.105   9.5382  -0.8458   7.7812   28.534   11.292   18.848   8.7207 9.685865 14.26719 
1 1 1   20   10    0 f   9.9970   6.9433  -3.0460   4.5468  -3.0460   4.5468  -3.0460   4.5468   9.9970   6.9433   9.9970   6.9433 0.000000 0.000000 
1 1 1   20   10    1 o   41.666   4.3561   17.662   3.5443   19.212   5.7568   16.716   4.4978   42.994   6.6949   40.339   5.5750 2.655300 8.712234 
1 1 1   20   10    2 o   77.346   2.7681   61.031   4.2332   57.646   6.3838   63.688   5.6555   75.331   4.2372   79.362   3.5631 -4.030548 5.536186 
1 1 1   20   10    3 o   23.743   5.4987   5.7262   3.1693   7.9626   4.2025   2.7769   4.8260   27.112   7.5016   20.374   8.0416 6.737944 10.99737 
1 1 1   20   10    4 o   83.689   2.4848   71.515   4.1134   77.524   5.5844   64.387   6.0820   87.652   3.1856   79.726   3.8143 7.926376 4.969571 
1 1 1   20   10    5 o   68.781   2.5812   47.427   3.4936   50.318   5.5206   45.497   4.5119   70.451   3.9181   67.111   3.3615 3.339554 5.162474 
1 1 1   20   10    6 o   88.118   2.7397   79.618   4.2813   76.700   8.1590   80.727   5.0294   86.709   4.7048   89.527   2.8088 -2.817963 5.479477 
1 1 1   20   10    7 o   82.027   2.9955   73.434   4.2526   57.867   7.9298   79.718   5.0385   75.102   5.2794   88.953   2.8321 -13.85170 5.991060 
1 1 1   20   10    8 o   60.731   3.3727   36.606   3.6292   40.082   7.1394   35.395   4.2144   62.329   5.7272   59.132   3.5636 3.197678 6.745328 
1 1 1   20   10    9 o   83.598   2.9280   67.299   4.5337   81.290   8.4467   61.637   5.3734   89.154   4.7371   78.042   3.4426 11.11139 5.855934 
1 1 1   20   10   10 f   23.712   5.9411   5.0383   3.5268   7.7413   5.5758   3.2357   4.5534   26.988   8.9022   20.436   7.8701 6.551987 11.88220 
1 1 1   20   10   11 o   66.413   2.9483   46.851   3.6987   38.067   5.9737   52.313   4.7102   60.914   4.9034   71.913   3.2749 -10.99938 5.896514 
1 1 1   20   10   12 o   47.932   3.8637   22.094   3.2826   27.454   6.6216   20.348   3.7797   51.204   6.4659   44.660   4.2316 6.543888 7.727487 
1 1 1   20   10   13 o   26.425   5.8829   8.3906   3.3828  -0.2114   8.7118   9.9178   3.6709   22.599   9.9512   30.251   6.2775 -7.651365 11.76579 
1 1 1   20   10   14 o   40.379   4.7299   17.600   3.1290   17.466   6.4211   17.641   3.5832   39.288   8.4156   41.470   4.3202 -2.182079 9.459721 
1 1 1   20   10   15 o   46.788   4.0300   22.175   3.2838   24.346   6.6144   21.464   3.7830   47.784   6.9212   45.793   4.1306 1.991238 8.060084 
1 1 1   20   10   16 o   44.567   4.6423   22.987   3.6418   16.232   5.9942   26.939   4.5849   37.950   8.1329   51.185   4.4788 -13.23573 9.284553 
1 1 1   20   10   17 o   52.392   3.8113   30.708   3.5092   24.020   6.3274   33.679   4.2172   47.362   6.6798   57.422   3.6721 -10.06025 7.622627 
1 1 1   20   10   18 o   27.446   5.4410   5.8692   3.2130   16.052   6.0478   1.8652   3.7924   37.436   8.2971   17.455   7.0410 19.98088 10.88198 
1 1 1   20   10   19 o   28.872   5.6381   9.1893   3.2890   10.995   5.3576   8.0971   4.1664   30.906   8.4346   26.839   7.4840 4.066778 11.27617 
1 1 1   20   10   20 o   42.516   4.7070   19.896   3.5975   19.132   6.3199   20.263   4.3756   40.970   7.9981   44.062   4.9652 -3.091949 9.413946 
1 1 1   20   10   21 o   30.793   5.8224   11.263   3.4947   10.388   6.3772   11.638   4.1778   29.387   9.5182   32.199   6.7084 -2.812210 11.64471 
1 1 1   20   10   22 o   44.963   4.1762   21.854   3.4763   21.520   6.1473   22.011   4.2151   44.073   6.9740   45.854   4.5962 -1.780228 8.352324 
1 1 1   20   10   23 o   41.831   6.2235   19.920   4.0005   22.605   9.5876   19.354   4.4020   40.962   11.329   42.700   5.1547 -1.737652 12.44694 
1 1 1   20   10   24 o   21.965   5.7239   5.0656   3.7104  -5.8939   8.3464   7.7649   4.1422   18.191   8.5996   25.739   7.5565 -7.548109 11.44788 
1 1 1   20   10   25 o   19.134   6.0544  -0.0019   3.6679   4.0767   8.6798  -0.8885   4.0471   23.553   10.148   14.715   6.6054 8.838172 12.10876 
1 1 1   20   10   26 o   51.349   5.5338   29.727   4.6167   34.413   9.7314   28.366   5.2445   51.411   9.8159   51.288   5.1128 0.1227341 11.06761 
1 1 1   20   10   27 o   51.355   3.8691   29.475   3.8160   26.457   6.0890   31.427   4.8970   48.416   6.2882   54.293   4.5098 -5.876297 7.738185 
1 1 1   20   10   28 o   30.170   6.4182   12.125   4.1935   11.470   6.0638   12.724   5.8057   29.233   9.2628   31.106   8.8867 -1.873501 12.83641 
1 1 1   20   10   29 o   49.202   8.9226   0.0000   0.0000  ?   ?    31.206   8.4570  ?   ?    49.202   8.9226      ?      ? 
1 1 1   20   10   30 o   25.264   7.3099   6.3476   6.0527   15.002   9.5382   0.5136   7.8314   30.679   11.503   19.848   9.0227 10.83120 14.61985 
1 1 1   20   10   31 o   36.868   7.4923   22.775   6.5572   13.439   10.113   29.546   8.6129   27.975   11.417   45.761   9.7056 -17.78614 14.98460 
1 1 1   20   11    0 o   55.120   4.5376   31.269   4.9365   31.269   4.9365   31.269   4.9365   55.120   4.5376   55.120   4.5376 0.000000 0.000000 
1 1 1   20   11    1 o   24.681   5.4784   6.2359   3.0617   4.5125   4.1679   8.2561   4.5124   21.782   7.6740   27.580   7.8205 -5.797743 10.95671 
1 1 1   20   11    2 o   29.738   5.6930   9.5582   3.6798   5.2465   5.1947   13.901   5.2134   23.704   8.5454   35.772   7.5246 -12.06734 11.38606 
1 1 1   20   11    3 o   26.550   4.2660   5.8661   2.8415   15.387   4.3459  -1.2432   3.7554   38.677   5.6181   14.423   6.4213 24.25417 8.532064 
1 1 1   20   11    4 o   15.603   5.0374  -3.8149   3.3856   0.0617   5.6312  -6.0095   4.2369   18.952   8.1701   12.254   5.8950 6.697607 10.07476 
1 1 1   20   11    5 o   19.340   5.3017   2.1467   3.1681  -1.5405   4.8394   4.9119   4.1909   16.318   7.2764   22.363   7.7127 -6.045412 10.60339 
1 1 1   20   11    6 o   51.577   4.1272   22.840   3.7634   38.605   7.9471   18.283   4.2729   60.908   6.5239   42.246   5.0571 18.66148 8.254416 
1 1 1   20   11    7 o   62.005   2.9646   38.708   3.5207   40.528   5.9568   37.730   4.3646   62.969   4.7300   61.041   3.5752 1.928196 5.929113 
1 1 1   20   11    8 o   71.122   2.8038   50.301   3.8775   56.020   6.4036   46.990   4.8722   74.140   4.3186   68.103   3.5771 6.036850 5.607669 
1 1 1   20   11    9 o   71.042   2.7385   50.935   3.7634   52.589   6.2023   49.971   4.7346   71.814   4.3183   70.270   3.3688 1.543571 5.476952 
1 1 1   20   11   10 o   46.031   3.9028   21.769   3.4257   22.279   5.8126   21.498   4.2404   46.224   6.2875   45.839   4.6253 0.3847504 7.805555 
1 1 1   20   11   11 o   30.594   5.6579   9.0642   3.2029   14.101   6.2663   7.2830   3.7265   35.354   8.8694   25.835   7.0272 9.519236 11.31583 
1 1 1   20   11   12 o   32.714   5.3901   10.992   3.1443   14.019   6.1636   9.9271   3.6557   35.146   8.7839   30.282   6.2494 4.864399 10.78013 
1 1 1   20   11   13 o   67.682   3.9281   46.885   3.8098   48.968   9.7868   46.513   4.1360   67.594   7.2394   67.770   3.0515 -0.1758881 7.856243 
1 1 1   20   11   14 o   17.106   5.2928  -0.3606   3.0486   1.2349   5.9777  -0.9214   3.5441   20.092   8.5317   14.120   6.2660 5.971868 10.58556 
1 1 1   20   11   15 o   82.163   2.6392   69.116   3.9693   68.014   7.2146   69.594   4.7533   81.371   4.4331   82.954   2.8650 -1.582069 5.278355 
1 1 1   20   11   16 o   51.224   3.7727   28.099   3.6273   25.052   6.1008   29.765   4.5112   48.609   6.2754   53.839   4.1896 -5.229877 7.545428 
1 1 1   20   11   17 o   52.992   3.4937   27.197   3.4202   34.615   6.4513   24.297   4.0338   57.371   5.6224   48.613   4.1489 8.758358 6.987460 
1 1 1   20   11   18 o   38.415   4.9256   18.172   3.2211   11.596   5.8421   21.044   3.8610   31.598   8.8786   45.231   4.2681 -13.63279 9.851213 
1 1 1   20   11   19 o   16.468   5.2145  -0.9797   3.2418  -0.8022   6.0285  -1.0519   3.8451   18.404   8.1691   14.532   6.4829 3.872077 10.42894 
1 1 1   20   11   20 o   20.723   5.6974   2.4218   3.2588   7.2155   5.9171   0.3347   3.9043   25.601   9.1309   15.845   6.8166 9.755383 11.39473 
1 1 1   20   11   21 f   17.487   5.3270  -0.7786   3.2308   4.1911   5.7657  -3.0534   3.9008   21.991   8.7549   12.983   6.0711 9.008082 10.65393 
1 1 1   20   11   22 o   34.281   5.0888   15.766   3.4484   6.0753   5.8196   21.009   4.2808   23.883   8.9795   44.679   4.7907 -20.79535 10.17753 
1 1 1   20   11   23 o   30.722   5.7299   10.080   3.4167   15.657   6.1314   7.5687   4.1148   35.957   8.6241   25.487   7.5467 10.47006 11.45981 
1 1 1   20   11   24 o   28.836   6.1805   10.995   3.6848   5.5674   9.1148   12.056   4.0286   25.026   10.576   32.646   6.3983 -7.620705 12.36109 
1 1 1   20   11   25 o   24.030   6.3142   6.7337   3.7312   3.4827   8.8321   7.4400   4.1166   23.114   10.099   24.946   7.5815 -1.832478 12.62841 
1 1 1   20   11   26 o   22.147   6.4869   4.5530   4.0053   4.2936   9.3749   4.6109   4.4299   23.555   10.348   20.740   7.8258 2.815313 12.97378 
1 1 1   20   11   27 o   23.979   6.8571   2.5663   4.4908   15.992   9.6593  -1.1357   5.0723   32.022   11.642   15.937   7.2491 16.08516 13.71428 
1 1 1   20   11   28 o   35.425   5.6009   15.318   3.8088   17.170   6.0567   14.107   4.8986   36.769   8.4142   34.080   7.3946 2.689362 11.20172 
1 1 1   20   11   29 o   21.829   6.8116   3.0773   5.9867  -1.7288   9.7038   6.0308   7.6070   20.287   9.5064   23.371   9.7580 -3.084373 13.62315 
1 1 1   20   11   30 o   16.309   5.6201  -8.7001   5.8683 -12.0299   9.3370  -6.5260   7.5447   16.391   8.0734   16.226   7.8207 0.1650467 11.24024 
1 1 1   20   11   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    0 o  107.312   2.7408  115.785   5.8739  115.785   5.8739  115.785   5.8739  107.312   2.7408  107.312   2.7408 0.000000 0.000000 
1 1 1   20   12    1 o  114.274   2.1164  131.062   4.7711  128.071   6.2207  135.336   7.4351  112.770   2.7582  115.779   3.2109 -3.009666 4.232883 
1 1 1   20   12    2 o   82.740   2.4816   68.516   4.0427   73.320   6.3857   65.303   5.2225   85.067   3.7533   80.413   3.2473 4.653259 4.963108 
1 1 1   20   12    3 o  113.745   2.1110  127.701   4.6907  143.127   7.6538  118.422   5.9362  119.053   3.2144  108.437   2.7372 10.61616 4.221931 
1 1 1   20   12    4 o  113.095   1.8693  129.029   4.2059  126.056   6.2371  131.508   5.6958  111.855   2.7880  114.335   2.4908 -2.479759 3.738649 
1 1 1   20   12    5 o  114.514   2.0478  130.233   4.4828  138.947   7.6544  125.684   5.5305  117.258   3.2639  111.770   2.4740 5.487907 4.095613 
1 1 1   20   12    6 o  114.444   2.1085  133.548   4.5309  128.045   7.8186  136.331   5.5596  112.466   3.4760  116.423   2.3877 -3.956635 4.217058 
1 1 1   20   12    7 o   63.425   2.8315   41.107   3.4980   39.960   5.5774   41.851   4.4910   62.566   4.4572   64.283   3.4931 -1.716251 5.662908 
1 1 1   20   12    8 o   49.883   3.5542   25.164   3.3597   26.786   5.8324   24.358   4.1102   50.870   5.7326   48.895   4.2030 1.975208 7.108328 
1 1 1   20   12    9 o   71.459   2.7167   52.254   3.6704   50.718   6.2629   53.057   4.5299   70.462   4.4441   72.456   3.1260 -1.993523 5.433403 
1 1 1   20   12   10 o   55.645   3.1625   31.256   3.3764   33.145   5.7046   30.238   4.1889   56.759   5.0253   54.531   3.8408 2.227554 6.324983 
1 1 1   20   12   11 o   50.920   3.6362   27.123   3.2381   26.043   6.2765   27.514   3.7800   49.813   6.3001   52.027   3.6327 -2.214386 7.272437 
1 1 1   20   12   12 o   51.231   3.7134   27.794   3.2729   26.069   6.4522   28.392   3.7977   49.642   6.4987   52.819   3.5951 -3.176441 7.426781 
1 1 1   20   12   13 o   55.588   5.3212   36.253   3.7389   29.835   9.8559   37.332   4.0410   50.543   10.107   60.633   3.3324 -10.09008 10.64247 
1 1 1   20   12   14 o   14.378   4.7215  -2.8508   3.0548  -5.1460   5.6769  -1.9153   3.6243   15.315   7.1937   13.441   6.1174 1.874062 9.443097 
1 1 1   20   12   15 o   47.222   4.3626   25.921   3.3534   19.406   6.3238   28.470   3.9554   41.637   7.8806   52.807   3.7451 -11.17047 8.725259 
1 1 1   20   12   16 o   49.139   3.7351   23.588   3.4906   30.841   6.2163   20.248   4.2185   54.095   5.7458   44.183   4.7739 9.911716 7.470224 
1 1 1   20   12   17 o   78.573   2.6425   62.195   3.7223   65.182   7.1135   61.069   4.3681   79.485   4.4747   77.662   2.8122 1.822556 5.285064 
1 1 1   20   12   18 o   22.620   5.5521   5.2681   3.3157   0.9933   5.5399   7.6542   4.1389   19.135   8.1720   26.105   7.5182 -6.969490 11.10426 
1 1 1   20   12   19 o   39.499   4.8649   17.069   3.4836   17.454   6.1654   16.888   4.2222   38.906   8.1820   40.093   5.2655 -1.187428 9.729898 
1 1 1   20   12   20 o   27.961   5.9019   8.8066   3.3544   10.346   6.0421   8.1207   4.0331   29.326   9.2407   26.597   7.3444 2.728867 11.80384 
1 1 1   20   12   21 o   21.573   5.6468   4.7966   3.2624   2.3516   5.7131   5.9797   3.9741   20.110   8.4299   23.036   7.5155 -2.926262 11.29368 
1 1 1   20   12   22 o   39.025   4.6980   15.459   3.3990   21.826   6.2176   12.745   4.0592   44.256   7.0246   33.795   6.2403 10.46141 9.396048 
1 1 1   20   12   23 o   36.424   5.1782   14.332   3.3969   18.369   6.2818   12.664   4.0383   39.222   8.2667   33.627   6.2385 5.594730 10.35645 
1 1 1   20   12   24 o   48.653   5.5019   23.401   3.9313   35.294   10.040   21.247   4.2725   52.558   9.9142   44.748   4.7740 7.809982 11.00378 
1 1 1   20   12   25 o   52.567   5.4117   33.901   4.0056   29.759   9.3044   34.844   4.4379   47.362   10.119   57.772   3.8409 -10.41059 10.82339 
1 1 1   20   12   26 o   25.215   6.7914   7.3512   4.2303   9.8736   8.7447   6.5806   4.8335   27.089   10.783   23.340   8.2598 3.749062 13.58278 
1 1 1   20   12   27 o   23.517   6.6392   1.4937   4.5702   15.903   9.0445  -3.4468   5.2960   32.214   11.309   14.820   6.9585 17.39447 13.27834 
1 1 1   20   12   28 o   17.658   5.8102  -3.4196   4.1341   4.3658   8.4066  -5.9028   4.7478   22.664   9.8785   12.652   6.1197 10.01255 11.62049 
1 1 1   20   12   29 o   25.487   10.900   8.1116   9.8793   8.1116   9.8793  ?   ?    25.487   10.900  ?   ?       ?      ? 
1 1 1   20   12   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13    0 o   17.976   9.7114   4.9142   4.8019   4.9142   4.8019   4.9142   4.8019   17.976   9.7114   17.976   9.7114 0.000000 0.000000 
1 1 1   20   13    1 o   35.426   5.0521   13.196   3.4246   10.755   4.4444   16.763   5.3729   31.407   7.2219   39.444   7.0666 -8.036985 10.10413 
1 1 1   20   13    2 o   43.329   3.6307   19.251   3.1370   17.313   4.3590   21.334   4.5180   41.029   5.3120   45.628   4.9509 -4.598484 7.261445 
1 1 1   20   13    3 o   66.286   2.9507   44.916   3.8505   43.537   5.9433   45.914   5.0548   65.296   4.5511   67.277   3.7567 -1.981438 5.901316 
1 1 1   20   13    4 o   38.808   4.4196   16.074   3.2452   11.299   4.5079   21.210   4.6755   32.181   7.1873   45.435   5.1453 -13.25374 8.839135 
1 1 1   20   13    5 o   61.423   3.1020   38.924   3.6206   37.042   6.0782   39.958   4.5075   60.059   5.0602   62.788   3.5895 -2.729664 6.204038 
1 1 1   20   13    6 o   68.816   2.6698   46.971   3.5155   51.853   6.0297   44.457   4.3271   71.333   4.2265   66.300   3.2632 5.032387 5.339630 
1 1 1   20   13    7 o   57.499   3.1181   33.698   3.3894   33.941   5.8376   33.574   4.1629   57.461   5.0796   57.537   3.6176 -0.7535553E-01 6.236170 
1 1 1   20   13    8 o  119.849   1.9993  144.964   4.6271  144.724   7.5993  145.105   5.8331  119.632   3.1761  120.066   2.4291 -0.4341202 3.998542 
1 1 1   20   13    9 o   41.818   4.0286   19.286   3.0845   13.089   4.5760   24.446   4.1756   34.716   6.8341   48.921   4.2678 -14.20478 8.057251 
1 1 1   20   13   10 o   93.824   2.1479   88.410   3.7560   90.913   6.6904   87.258   4.5388   94.591   3.5365   93.057   2.4387 1.533798 4.295836 
1 1 1   20   13   11 o   28.115   5.6580   6.4274   2.9903   14.964   6.4331   4.0744   3.3774   36.073   8.9485   20.158   6.9264 15.91477 11.31601 
1 1 1   20   13   12 o   64.510   3.0146   42.599   3.3768   42.794   6.7049   42.532   3.9087   64.212   5.2209   64.809   3.0156 -0.5966263 6.029264 
1 1 1   20   13   13 o   31.564   5.2436   8.9020   3.0914   18.093   5.9820   5.5530   3.6109   40.394   7.6816   22.733   7.1398 17.66165 10.48728 
1 1 1   20   13   14 o   34.743   5.9600   13.602   3.2415   13.014   8.3546   13.707   3.5170   33.088   10.897   36.398   4.8314 -3.309269 11.91993 
1 1 1   20   13   15 o   38.835   4.6194   15.761   3.2424   17.936   5.9172   14.827   3.8761   39.966   7.6767   37.704   5.1402 2.262215 9.238724 
1 1 1   20   13   16 o   50.883   3.6388   25.726   3.5046   30.959   6.2415   23.317   4.2353   54.226   5.7552   47.541   4.4544 6.684624 7.277591 
1 1 1   20   13   17 o   15.789   5.0810  -2.6642   3.2660   0.3207   5.8192  -4.0368   3.9462   18.995   8.2485   12.582   5.9355 6.413162 10.16205 
1 1 1   20   13   18 o   52.694   3.7910   29.092   3.6330   29.361   6.6905   28.979   4.3264   52.330   6.3926   53.059   4.0770 -0.7291946 7.582062 
1 1 1   20   13   19 o   76.037   2.8515   59.352   3.9914   60.526   7.2373   58.839   4.7848   76.111   4.7544   75.963   3.1494 0.1482544 5.702924 
1 1 1   20   13   20 o   52.985   3.6404   30.186   3.5569   28.275   6.2601   31.097   4.3224   51.126   6.1223   54.844   3.9406 -3.718037 7.280848 
1 1 1   20   13   21 o   67.233   2.9788   46.628   3.6971   48.159   6.6854   45.953   4.4374   67.518   4.9508   66.948   3.3141 0.5703812 5.957668 
1 1 1   20   13   22 o   15.130   4.8946  -1.8672   3.2663  -4.3510   5.6755  -0.6371   3.9941   15.314   7.1932   14.946   6.6399 0.3677206 9.789276 
1 1 1   20   13   23 o   27.220   6.0312   7.3527   3.4750   14.328   6.5350   4.6027   4.1033   33.569   9.3769   20.872   7.5878 12.69732 12.06236 
1 1 1   20   13   24 o   16.427   5.4232  -1.7726   3.7420  -7.3395   8.6608  -0.4948   4.1493   17.688   8.4893   15.167   6.7511 2.521297 10.84643 
1 1 1   20   13   25 f   26.613   6.8335   8.1371   3.9139   11.555   9.3314   7.4075   4.3115   28.607   11.214   24.620   7.8116 3.986666 13.66694 
1 1 1   20   13   26 o   22.877   6.6537   5.0250   4.3049   7.5254   8.9122   4.2641   4.9166   25.225   10.549   20.528   8.1121 4.697702 13.30739 
1 1 1   20   13   27 o   25.551   7.0936   6.4976   4.6023   14.494   9.5878   4.1034   5.2463   30.572   11.519   20.529   8.2812 10.04286 14.18713 
1 1 1   20   13   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   14    0 o   73.443   4.1374   54.933   6.0369   54.933   6.0369   54.933   6.0369   73.443   4.1374   73.443   4.1374 0.000000 0.000000 
1 1 1   20   14    1 o   17.930   5.3209   0.9339   3.2241   0.4920   4.7163   1.3216   4.4174   17.762   7.5613   18.098   7.4882 -0.3357849 10.64178 
1 1 1   20   14    2 o   47.706   3.6073   23.683   3.3868   25.588   4.5327   21.274   5.0959   50.042   4.5289   45.369   5.6160 4.672775 7.214624 
1 1 1   20   14    3 o   51.835   3.1880   27.279   3.2942   24.733   4.4668   30.314   4.8776   49.193   4.5401   54.477   4.4767 -5.284630 6.375991 
1 1 1   20   14    4 f   20.655   5.4721   2.9602   3.4179  -2.3760   5.4706   6.3769   4.3774   16.768   7.5952   24.542   7.8796 -7.774181 10.94422 
1 1 1   20   14    5 o   53.147   3.3948   29.623   3.3776   26.927   5.7600   31.036   4.1698   51.012   5.6457   55.282   3.7714 -4.270298 6.789500 
1 1 1   20   14    6 o   68.130   2.6854   46.665   3.5629   49.334   5.8025   45.050   4.5140   69.566   4.1705   66.694   3.3841 2.871803 5.370771 
1 1 1   20   14    7 o   28.728   5.2785   8.9714   2.9878   9.6494   4.9061   8.5718   3.7669   29.455   8.0859   28.000   6.7874 1.454941 10.55699 
1 1 1   20   14    8 o   44.695   3.7488   20.300   3.2276   22.086   5.4292   19.324   4.0140   46.007   5.9004   43.384   4.6261 2.623215 7.497680 
1 1 1   20   14    9 o   14.586   4.7124  -2.5059   2.9462  -0.9501   4.8827  -3.3967   3.6946   16.672   7.3820   12.501   5.8593 4.170781 9.424728 
1 1 1   20   14   10 o   43.116   4.4174   21.233   3.0588   17.123   6.0342   22.655   3.5485   39.098   7.9928   47.133   3.7644 -8.034714 8.834889 
1 1 1   20   14   11 o   21.885   6.2759   3.5797   3.2984   0.1830   9.5151   4.0437   3.5164   23.545   10.381   20.225   7.0561 3.319931 12.55170 
1 1 1   20   14   12 o   55.109   3.4631   29.656   3.4130   35.348   6.7308   27.686   3.9599   58.119   5.7904   52.099   3.8004 6.020576 6.926190 
1 1 1   20   14   13 o   16.739   5.2209  -0.1775   3.1620  -3.2641   6.3342   0.8470   3.6493   17.393   7.9755   16.085   6.7398 1.308235 10.44190 
1 1 1   20   14   14 o   51.507   5.2127   28.560   3.6729   29.902   9.4424   28.321   3.9869   50.409   9.7124   52.606   3.7894 -2.196518 10.42542 
1 1 1   20   14   15 o   23.717   5.8001   5.3385   2.9668   7.5896   6.1061   4.6429   3.3943   26.432   9.2908   21.002   6.9457 5.429729 11.60013 
1 1 1   20   14   16 o   73.420   2.8557   55.967   3.9019   53.378   6.8223   57.225   4.7566   71.788   4.7517   75.053   3.1688 -3.264763 5.711393 
1 1 1   20   14   17 f   22.200   5.7485   3.4503   3.2894   8.8026   5.8339   0.9557   3.9828   27.714   9.1059   16.687   7.0188 11.02649 11.49697 
1 1 1   20   14   18 o   22.006   5.8002   4.5215   3.2257   5.8160   5.7696   3.9329   3.8906   23.890   8.9490   20.123   7.3813 3.767248 11.60035 
1 1 1   20   14   19 o   25.298   5.8349   7.3183   3.2608   6.9981   5.9062   7.4587   3.9108   25.115   9.1061   25.480   7.2983 -0.3651371 11.66989 
1 1 1   20   14   20 o   32.071   5.2735   13.125   3.3627   7.5336   5.8920   15.826   4.0951   25.581   9.1128   38.561   5.3100 -12.97976 10.54699 
1 1 1   20   14   21 o   30.582   5.3563   8.7348   3.4982   20.330   6.1271   3.1270   4.2610   41.937   7.5833   19.228   7.5666 22.70885 10.71261 
1 1 1   20   14   22 o   30.060   5.2973   11.520   3.5145   4.9366   5.7643   15.415   4.4339   22.442   8.8105   37.678   5.8840 -15.23551 10.59467 
1 1 1   20   14   23 o   19.110   5.3626   2.5500   3.4023  -2.8897   5.6519   5.6415   4.2608   15.934   7.3953   22.287   7.7680 -6.352558 10.72530 
1 1 1   20   14   24 o   21.210   6.1359   4.2794   3.9006  -2.5459   9.5402   5.6494   4.2742   20.310   9.4960   22.111   7.7731 -1.801327 12.27173 
1 1 1   20   14   25 o   40.997   6.4895   20.660   4.0817   23.598   10.125   20.090   4.4602   39.016   11.897   42.978   5.1889 -3.961792 12.97909 
1 1 1   20   14   26 o   28.835   10.164   0.0000   0.0000  ?   ?    11.683   7.3126  ?   ?    28.835   10.164      ?      ? 
1 1 1   20   14   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   14   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   14   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   15    0 o   39.018   5.9206   16.208   4.3970   16.208   4.3970   16.208   4.3970   39.018   5.9206   39.018   5.9206 0.000000 0.000000 
1 1 1   20   15    1 o   65.204   3.0775   43.761   3.9782   38.521   5.7511   48.569   5.5087   61.323   4.6892   69.086   3.9869 -7.763226 6.154972 
1 1 1   20   15    2 o   66.360   2.6183   44.741   3.4717   46.854   4.9025   42.616   4.9170   67.958   3.6070   64.762   3.7962 3.196228 5.236577 
1 1 1   20   15    3 o   80.787   2.1468   65.355   3.4503   71.762   5.2188   60.381   4.5987   84.256   3.0970   77.319   2.9739 6.937202 4.293604 
1 1 1   20   15    4 o   35.770   4.9013   14.095   3.3452   12.028   5.2434   15.513   4.3441   32.855   8.0352   38.686   5.6146 -5.830845 9.802526 
1 1 1   20   15    5 o  105.437   2.1528  110.177   4.4437  123.102   7.2002  102.225   5.6475  110.245   3.2656  100.630   2.8061 9.615425 4.305592 
1 1 1   20   15    6 o   29.113   5.3450   9.4708   3.0730   8.9294   5.0878   9.7818   3.8558   28.306   8.3937   29.919   6.6198 -1.613140 10.68998 
1 1 1   20   15    7 o  103.054   2.0468  108.374   4.0666  103.554   6.6249  111.289   5.1513  101.036   3.2785  105.071   2.4514 -4.035149 4.093601 
1 1 1   20   15    8 f   51.563   3.2501   27.744   3.2064   25.978   5.2737   28.780   4.0385   50.011   5.2725   53.116   3.8016 -3.104828 6.500147 
1 1 1   20   15    9 o   75.092   2.3979   58.863   3.2956   53.219   5.8556   61.480   3.9870   72.129   4.0591   78.056   2.5540 -5.926331 4.795759 
1 1 1   20   15   10 o   20.193   5.4217   3.5348   3.0015   0.5337   5.6459   4.7171   3.5438   19.059   8.1981   21.327   7.0971 -2.267635 10.84333 
1 1 1   20   15   11 o   62.381   3.1472   40.801   3.4974   38.160   6.5474   41.855   4.1371   60.535   5.4079   64.226   3.2207 -3.690945 6.294335 
1 1 1   20   15   12 o   39.063   5.0984   17.970   3.2650   14.297   6.5337   19.192   3.7694   34.946   9.2155   43.180   4.3647 -8.234943 10.19684 
1 1 1   20   15   13 o   38.181   6.1063   14.052   3.4684   21.109   9.2315   12.892   3.7426   41.263   10.988   35.099   5.3315 6.163494 12.21269 
1 1 1   20   15   14 o   57.490   4.5153   34.978   3.6702   35.406   9.4425   34.902   3.9834   56.440   8.3651   58.541   3.4023 -2.100750 9.030528 
1 1 1   20   15   15 o   33.666   5.3186   11.403   3.3510   17.895   5.9845   8.4379   4.0445   39.910   7.7749   27.423   7.2594 12.48756 10.63710 
1 1 1   20   15   16 f   49.198   3.7735   25.244   3.4538   25.800   6.1372   24.986   4.1781   49.169   6.2409   49.227   4.2438 -0.5777359E-01 7.547086 
1 1 1   20   15   17 o   36.649   5.1779   15.422   3.5504   13.694   5.9269   16.389   4.4340   33.998   8.6843   39.300   5.6412 -5.302525 10.35573 
1 1 1   20   15   18 o   17.059   4.9983   0.2642   3.2353  -7.7183   5.6878   4.0820   3.9336   13.840   6.6949   20.279   7.4236 -6.439156 9.996576 
1 1 1   20   15   19 o   48.941   6.5009   0.0000   0.0000  ?   ?    26.244   6.3632  ?   ?    48.941   6.5009      ?      ? 
1 1 1   20   15   20 o   22.097   6.1380   4.5725   3.9804   3.9802   5.8345   5.0883   5.4442   21.677   8.7376   22.516   8.6228 -0.8393116 12.27593 
1 1 1   20   15   21 o   20.252   5.8934   2.7570   3.8248   4.4866   5.8388   1.4570   5.0622   22.096   8.8059   18.408   7.8349 3.687920 11.78690 
1 1 1   20   15   22 o   25.485   6.4061   7.6590   4.0757   8.9300   6.2812   6.7348   5.3565   26.847   9.4245   24.123   8.6793 2.723440 12.81212 
1 1 1   20   15   23 f   34.226   5.6317   13.480   3.5773   16.948   6.4270   11.924   4.3060   36.576   8.8655   31.875   6.9473 4.700674 11.26331 
1 1 1   20   15   24 o   12.481   5.9000   0.0000   0.0000  ?   ?   -3.5231   3.9284  ?   ?    12.481   5.9000      ?      ? 
1 1 1   20   15   25 o   20.610   9.1563   0.0000   0.0000  ?   ?    1.7774   7.5962  ?   ?    20.610   9.1563      ?      ? 
1 1 1   20   15   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   15   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   15   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   15   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   16    0 o   55.299   4.2047   31.439   4.5971   31.439   4.5971   31.439   4.5971   55.299   4.2047   55.299   4.2047 0.000000 0.000000 
1 1 1   20   16    1 o   76.207   2.3995   59.072   3.6450   56.554   5.3028   61.328   5.0187   74.610   3.5537   77.803   3.2252 -3.192909 4.799016 
1 1 1   20   16    2 o   40.447   4.6115   18.403   3.3909   14.301   5.4976   20.922   4.3080   35.807   7.8892   45.087   4.7775 -9.279190 9.222973 
1 1 1   20   16    3 o   40.191   4.3483   17.027   3.1781   17.548   5.5998   16.779   3.8599   40.019   7.2642   40.364   4.7814 -0.3444748 8.696583 
1 1 1   20   16    4 o   41.546   4.2417   18.767   3.2384   16.672   5.3485   19.980   4.0691   39.020   7.1174   44.072   4.6164 -5.051849 8.483461 
1 1 1   20   16    5 o   22.288   5.5693   4.8680   3.2752   1.5155   5.2686   6.9796   4.1813   19.379   8.1080   25.197   7.6374 -5.817717 11.13865 
1 1 1   20   16    6 o   48.996   3.3440   25.435   3.1132   22.294   5.0887   27.313   3.9356   46.250   5.5014   51.742   3.8031 -5.492561 6.687931 
1 1 1   20   16    7 o   87.355   2.2057   75.092   3.7056   85.449   6.3171   69.659   4.5754   91.686   3.4450   83.025   2.7555 8.660995 4.411398 
1 1 1   20   16    8 o   64.516   2.7794   42.440   3.5187   42.855   5.5472   42.160   4.5517   64.651   4.2901   64.380   3.5350 0.2709045 5.558864 
1 1 1   20   16    9 f  111.000   2.1944  122.455   4.4249  130.663   8.3189  119.217   5.2255  113.250   3.6728  108.751   2.4025 4.499191 4.388798 
1 1 1   20   16   10 o   72.490   2.7524   50.575   3.6469   61.640   6.9688   46.402   4.2798   77.360   4.5042   67.620   3.1646 9.739906 5.504736 
1 1 1   20   16   11 o   98.719   2.2746   96.274   4.0659  105.712   7.7334   92.669   4.7798  101.648   3.8040   95.789   2.4950 5.858688 4.549211 
1 1 1   20   16   12 o   85.583   2.4896   72.379   3.8403   80.223   7.3727   69.458   4.4988   88.321   4.1738   82.845   2.7152 5.476280 4.979207 
1 1 1   20   16   13 o   62.680   3.0954   38.990   3.5109   44.049   6.7165   37.087   4.1184   65.014   5.1654   60.347   3.4123 4.666992 6.190773 
1 1 1   20   16   14 o   41.529   6.1875   20.240   4.3996   18.362   8.8878   20.849   5.0635   38.534   10.991   44.525   5.6862 -5.991138 12.37494 
1 1 1   20   16   15 o   26.926   5.5856   8.6556   4.3197  -8.8401   8.6382   14.490   4.9882   17.871   8.5533   35.981   7.1859 -18.10982 11.17125 
1 1 1   20   16   16 o   19.716   5.8058   0.4949   4.0786   5.7334   5.9663  -4.1006   5.5882   23.935   9.0672   15.498   7.2538 8.436069 11.61169 
1 1 1   20   16   17 f   35.556   6.2595   15.443   4.4710   17.675   6.0485   12.754   6.6384   38.963   8.0363   32.149   9.5991 6.814461 12.51891 
1 1 1   20   16   18 o   19.546   5.6100   1.2578   3.3050   6.5794   5.9686  -1.0956   3.9691   24.548   9.1205   14.545   6.5349 10.00375 11.21997 
1 1 1   20   16   19 o   19.113   5.6704   1.9438   3.6886   0.2061   5.6779   3.2128   4.8519   18.260   8.0372   19.967   8.0012 -1.706347 11.34083 
1 1 1   20   16   20 o   21.691   5.9475   4.4476   3.4522   4.7278   6.4219   4.3337   4.0941   22.791   9.1751   20.592   7.5701 2.198629 11.89491 
1 1 1   20   16   21 o   22.409   6.0124   4.5495   3.4479   8.0462   6.3820   3.1082   4.0973   25.934   9.4596   18.885   7.4237 7.048498 12.02473 
1 1 1   20   16   22 o   23.874   6.4437   3.1727   3.5642   14.215   8.3861   0.7383   3.9376   31.810   10.916   15.937   6.8505 15.87295 12.88748 
1 1 1   20   16   23 o   22.507   6.2514   5.2763   4.4592  -0.8504   7.8353   8.2114   5.4232   19.472   8.9042   25.541   8.7770 -6.069330 12.50284 
1 1 1   20   16   24 o   19.980   8.9491   0.0000   0.0000  ?   ?    1.0133   7.3924  ?   ?    19.980   8.9491      ?      ? 
1 1 1   20   16   25 o   36.983   11.587   0.0000   0.0000  ?   ?    21.145   9.5180  ?   ?    36.983   11.587      ?      ? 
1 1 1   20   16   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   16   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   16   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   17    0 o   37.086   6.2036   15.007   4.2604   15.007   4.2604   15.007   4.2604   37.086   6.2036   37.086   6.2036 0.000000 0.000000 
1 1 1   20   17    1 o  110.074   1.8475  122.467   4.0619  118.078   5.8224  126.629   5.6693  108.117   2.6926  112.030   2.5303 -3.912125 3.694949 
1 1 1   20   17    2 o   52.371   3.7277   29.722   3.5119   25.410   6.2893   31.676   4.2334   49.020   6.4151   55.723   3.7986 -6.703266 7.455441 
1 1 1   20   17    3 o   94.108   2.4641   92.429   4.1815   84.387   7.6398   95.869   4.9964   90.749   4.2093   97.468   2.5631 -6.718933 4.928277 
1 1 1   20   17    4 o   77.720   2.5569   62.865   3.7035   57.531   6.3895   65.564   4.5449   74.911   4.2647   80.528   2.8219 -5.617393 5.113811 
1 1 1   20   17    5 o   75.653   2.6159   58.721   3.8979   55.719   5.9679   60.955   5.1476   73.819   4.0422   77.487   3.3216 -3.667694 5.231865 
1 1 1   20   17    6 o   43.574   3.9260   20.147   3.2789   18.389   5.3211   21.223   4.1632   41.732   6.3754   45.417   4.5833 -3.685032 7.851940 
1 1 1   20   17    7 o   52.399   3.4040   29.270   3.4311   23.921   5.3111   33.101   4.4950   47.886   5.5456   56.913   3.9489 -9.027664 6.807908 
1 1 1   20   17    8 o   27.071   5.6057   8.0219   3.1592   9.2284   5.1223   7.2812   4.0134   28.538   8.4110   25.604   7.4128 2.933704 11.21133 
1 1 1   20   17    9 o   16.590   5.0528   0.3396   2.9968  -2.7707   5.4836   1.6641   3.5784   16.293   7.4498   16.888   6.8281 -0.5948734 10.10558 
1 1 1   20   17   10 o   23.659   5.8040   5.6927   3.0401   6.0757   6.1634   5.5696   3.4948   24.730   9.2521   22.587   7.0102 2.142275 11.60795 
1 1 1   20   17   11 o   32.610   5.2047   11.620   3.0111   11.992   5.9934   11.494   3.4825   32.043   8.9894   33.178   5.2482 -1.134499 10.40933 
1 1 1   20   17   12 o   51.383   3.9133   26.595   3.9236   32.793   6.4786   23.005   4.9307   55.808   5.8044   46.958   5.2501 8.849907 7.826562 
1 1 1   20   17   13 o   44.804   4.9958   21.675   4.2948   27.746   6.4229   16.765   5.7759   51.050   6.2909   38.558   7.7626 12.49187 9.991629 
1 1 1   20   17   14 o   55.427   5.0248   32.300   4.1573   35.270   10.159   31.703   4.5563   55.377   9.1724   55.476   4.1065 -0.9991455E-01 10.04970 
1 1 1   20   17   15 o   23.133   6.0248   5.2415   3.4732   6.5076   6.1977   4.6618   4.1936   24.888   9.2845   21.377   7.6807 3.511503 12.04969 
1 1 1   20   17   16 o   19.416   5.4884  -0.3676   3.3169   7.9656   6.0344  -3.9752   3.9705   26.287   9.2365   12.546   5.9310 13.74108 10.97682 
1 1 1   20   17   17 f   33.340   5.8439   12.452   3.7554   16.727   6.4008   10.208   4.6375   37.220   8.7386   29.460   7.7617 7.760204 11.68786 
1 1 1   20   17   18 o   20.880   5.6011   3.7665   3.2096   6.3807   5.1433   2.0992   4.1076   23.903   8.5143   17.857   7.2799 6.045240 11.20220 
1 1 1   20   17   19 o   53.846   6.0192   31.500   6.4822   31.500   6.4822  ?   ?    53.846   6.0192  ?   ?       ?      ? 
1 1 1   20   17   20 o   24.545   6.8522   4.2571   4.3835   12.654   9.0429   1.6779   5.0117   30.632   11.252   18.458   7.8236 12.17436 13.70437 
1 1 1   20   17   21 o   51.031   5.2052   28.879   4.9155   33.222   8.9859   27.025   5.8719   52.469   8.5631   49.592   5.9201 2.876564 10.41033 
1 1 1   20   17   22 o   23.439   7.1595   4.1280   6.1370   7.8728   9.3055   1.2454   8.1642   25.907   10.803   20.970   9.3983 4.936901 14.31906 
1 1 1   20   17   23 o   49.533   6.8836   32.652   6.6304   35.730   9.0141   29.023   9.7870   53.934   8.3567   45.131   10.941 8.802536 13.76720 
1 1 1   20   17   24 f   30.555   11.383   0.0000   0.0000  ?   ?    14.258   9.3090  ?   ?    30.555   11.383      ?      ? 
1 1 1   20   17   25 o   34.632   11.699   0.0000   0.0000  ?   ?    19.116   9.6290  ?   ?    34.632   11.699      ?      ? 
1 1 1   20   17   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   17   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   17   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   18    0 o   71.889   3.6662   52.556   5.2421   52.556   5.2421   52.556   5.2421   71.889   3.6662   71.889   3.6662 0.000000 0.000000 
1 1 1   20   18    1 o   24.146   5.5338   6.2826   3.0648   6.8684   4.1835   5.6041   4.5026   25.019   7.6507   23.274   7.9974 1.745459 11.06759 
1 1 1   20   18    2 o   53.859   2.9493   29.748   3.1428   24.400   4.3634   35.513   4.5303   48.725   4.4776   58.993   3.8397 -10.26874 5.898516 
1 1 1   20   18    3 o   29.627   5.5989   11.126   3.5538   3.0222   7.4516   13.512   4.0433   23.282   9.6852   35.972   5.6200 -12.68979 11.19771 
1 1 1   20   18    4 o   33.910   5.3110   13.928   3.5320   8.0501   5.8600   17.282   4.4265   27.098   9.1262   40.722   5.4350 -13.62434 10.62195 
1 1 1   20   18    5 o   31.392   5.3273   11.120   3.2388   10.611   5.2543   11.432   4.1132   30.499   8.3658   32.285   6.5981 -1.785442 10.65465 
1 1 1   20   18    6 f   66.906   2.9036   46.142   3.8475   44.178   5.7846   47.700   5.1525   65.491   4.4163   68.322   3.7708 -2.830971 5.807125 
1 1 1   20   18    7 o   41.293   4.3678   19.276   3.2806   14.507   5.1880   22.453   4.2346   35.968   7.4620   46.619   4.5418 -10.65065 8.735499 
1 1 1   20   18    8 o   60.622   3.0937   36.503   3.5488   42.258   6.2854   33.810   4.2996   63.752   4.9296   57.493   3.7393 6.258633 6.187353 
1 1 1   20   18    9 o   26.788   5.6779   8.3222   3.2802   6.2536   5.6904   9.3517   4.0143   24.656   8.9383   28.921   7.0044 -4.264782 11.35589 
1 1 1   20   18   10 o   55.689   3.6832   31.958   4.0331   34.390   6.4003   30.357   5.1941   57.253   5.5895   54.126   4.7982 3.127529 7.366470 
1 1 1   20   18   11 o   66.133   3.3901   45.584   4.4566   41.117   6.4165   49.747   6.1944   62.828   5.1064   69.437   4.4604 -6.608719 6.780169 
1 1 1   20   18   12 o   51.853   3.8745   28.557   3.8010   27.247   6.4189   29.265   4.7170   50.492   6.3563   53.215   4.4320 -2.723293 7.748919 
1 1 1   20   18   13 o   24.104   5.6762   5.7299   3.1784   9.3378   5.2720   3.6699   3.9837   28.310   8.5749   19.898   7.4396 8.411533 11.35234 
1 1 1   20   18   14 o   18.255   5.5558   0.8139   3.6823 -10.3550   8.5561   3.3529   4.0794   17.026   8.2321   19.484   7.4634 -2.458212 11.11168 
1 1 1   20   18   15 o   44.115   4.6850   21.247   4.1219   22.035   6.0992   20.584   5.5923   44.757   6.8137   43.473   6.4319 1.283463 9.369956 
1 1 1   20   18   16 f   46.032   4.7974   23.170   4.3512   24.803   6.8386   22.059   5.6401   47.061   7.2658   45.002   6.2665 2.058098 9.594811 
1 1 1   20   18   17 o   54.165   4.5789   31.898   4.9376   28.638   6.6322   35.951   7.3956   51.076   6.4924   57.253   6.4586 -6.177097 9.157825 
1 1 1   20   18   18 o   41.818   5.8067   20.387   3.6855   20.737   8.6280   20.309   4.0761   39.684   10.647   43.951   4.6372 -4.266193 11.61331 
1 1 1   20   18   19 o   23.798   6.5396   5.8386   3.8427   5.0947   9.1833   5.9965   4.2309   24.692   10.533   22.905   7.7546 1.787201 13.07930 
1 1 1   20   18   20 o   20.421   8.2699   0.0000   0.0000  ?   ?    3.5905   5.2608  ?   ?    20.421   8.2699      ?      ? 
1 1 1   20   18   21 o   25.249   7.0381   7.2661   5.4837   3.0063   7.9913   11.057   7.5387   21.960   9.6009   28.539   10.294 -6.579014 14.07618 
1 1 1   20   18   22 o   17.497   5.9235  -8.9390   6.2088 -18.3774   8.9973  -0.3580   8.5788   14.692   7.3423   20.301   9.2975 -5.609058 11.84708 
1 1 1   20   18   23 o   23.732   7.0988   5.4486   5.9693   8.9733   8.2709   1.6164   8.6240   26.172   10.464   21.292   9.5960 4.879637 14.19765 
1 1 1   20   18   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   18   25 o   18.046   8.6478   0.0000   0.0000  ?   ?   -5.6946   8.9005  ?   ?    18.046   8.6478      ?      ? 
1 1 1   20   18   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   18   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   19    0 o   47.917   4.8709   24.076   4.5809   24.076   4.5809   24.076   4.5809   47.917   4.8709   47.917   4.8709 0.000000 0.000000 
1 1 1   20   19    1 o   56.038   3.0850   32.392   3.4495   30.020   4.8898   34.742   4.8670   53.928   4.5336   58.148   4.1850 -4.220509 6.169953 
1 1 1   20   19    2 o   21.066   5.7310   3.8085   3.2580   3.3535   5.8196   4.0161   3.9319   21.661   8.7285   20.471   7.4291 1.190823 11.46200 
1 1 1   20   19    3 o   72.362   4.6504   64.491   4.4936   43.914   11.005   68.608   4.9227   62.485   8.8060   82.240   2.9929 -19.75491 9.300720 
1 1 1   20   19    4 o   33.371   5.3453   11.825   3.3140   15.126   5.8760   10.285   4.0132   36.316   8.2723   30.426   6.7718 5.889502 10.69058 
1 1 1   20   19    5 o   88.684   2.4633   79.918   4.1680   81.186   7.0591   79.240   5.1643   88.966   3.9673   88.402   2.9209 0.5633621 4.926613 
1 1 1   20   19    6 o   54.398   3.4459   30.859   3.6170   30.196   5.9047   31.258   4.5761   53.651   5.5029   55.145   4.1492 -1.493877 6.891815 
1 1 1   20   19    7 o   45.875   4.4779   24.040   3.4419   19.400   6.3831   25.942   4.0869   41.472   7.9804   50.277   4.0643 -8.805000 8.955785 
1 1 1   20   19    8 o   63.587   3.2296   40.773   3.9338   45.200   6.7289   38.474   4.8486   65.896   5.1057   61.279   3.9562 4.616718 6.459103 
1 1 1   20   19    9 o   34.884   5.7683   13.906   3.9546   14.072   5.6976   13.752   5.4932   35.040   8.2562   34.728   8.0579 0.3115005 11.53662 
1 1 1   20   19   10 o   52.036   3.5597   26.137   3.5391   35.902   6.2422   21.511   4.2964   58.536   5.3320   45.536   4.7175 12.99940 7.119340 
1 1 1   20   19   11 o   85.044   2.5182   73.739   4.1222   74.881   6.8436   73.089   5.1642   85.303   4.0114   84.785   3.0454 0.5178299 5.036434 
1 1 1   20   19   12 o   32.499   5.3566   12.339   3.3663   10.977   5.4155   13.197   4.2974   30.489   8.5423   34.510   6.4654 -4.020735 10.71321 
1 1 1   20   19   13 o   56.701   3.8973   34.845   4.3146   29.383   6.4621   39.239   5.7956   52.168   6.1936   61.234   4.7324 -9.065819 7.794575 
1 1 1   20   19   14 o   31.431   7.1741   11.281   4.5904   15.524   9.3521   9.9339   5.2687   34.047   11.529   28.815   8.5411 5.232389 14.34820 
1 1 1   20   19   15 o   27.157   6.5678   7.5054   3.6386   12.142   8.0996   6.3330   4.0728   30.750   10.711   23.565   7.6039 7.184748 13.13551 
1 1 1   20   19   16 o   19.023   7.4197   0.0000   0.0000  ?   ?    3.1246   4.0741  ?   ?    19.023   7.4197      ?      ? 
1 1 1   20   19   17 o   26.203   6.1679   8.7384   4.0871   0.8067   8.6055   11.049   4.6443   21.789   9.7100   30.617   7.6084 -8.827589 12.33583 
1 1 1   20   19   18 o   26.740   6.4541   7.6890   3.6021   11.525   7.7028   6.6155   4.0751   29.673   10.435   23.808   7.5985 5.864645 12.90811 
1 1 1   20   19   19 o   25.678   7.5441   7.0155   6.4425   9.0356   8.8720   4.7619   9.3706   27.099   10.836   24.257   10.499 2.841423 15.08820 
1 1 1   20   19   20 o   37.571   7.4725   20.310   6.2652   26.771   8.6094   13.038   9.1346   45.064   9.8250   30.078   11.261 14.98640 14.94493 
1 1 1   20   19   21 o   43.606   7.7703   27.431   6.8320   23.970   9.8227   30.674   9.5088   39.833   11.618   47.380   10.322 -7.546535 15.54065 
1 1 1   20   19   22 o   35.986   7.0256   18.629   6.0551   28.180   8.3230   7.8890   8.8255   46.535   9.2715   25.437   10.558 21.09856 14.05127 
1 1 1   20   19   23 o   34.786   7.9698   18.500   6.3251   18.409   8.7329   18.600   9.1734   34.905   11.122   34.667   11.418 0.2373047 15.93968 
1 1 1   20   19   24 o   27.561   10.963   0.0000   0.0000  ?   ?    11.049   9.0336  ?   ?    27.561   10.963      ?      ? 
1 1 1   20   19   25 o   29.815   10.498   0.0000   0.0000  ?   ?    13.191   7.7984  ?   ?    29.815   10.498      ?      ? 
1 1 1   20   19   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   20    0 o   9.3847   6.5426  -3.1462   4.2264  -3.1462   4.2264  -3.1462   4.2264   9.3847   6.5426   9.3847   6.5426 0.000000 0.000000 
1 1 1   20   20    1 o   16.931   4.8338  -0.5135   2.9673  -5.7394   4.1868   4.7605   4.2060   12.129   5.8409   21.733   7.7037 -9.604680 9.667634 
1 1 1   20   20    2 o   32.650   5.4683   11.877   3.3753   12.679   5.8084   11.469   4.1475   33.064   8.6750   32.237   6.6597 0.8269157 10.93657 
1 1 1   20   20    3 o   26.963   5.7785   9.2543   3.9923  -5.6999   9.2683   12.661   4.4237   20.047   9.3679   33.879   6.7681 -13.83199 11.55704 
1 1 1   20   20    4 o   42.937   4.0689   19.528   3.3114   18.935   5.5970   19.847   4.1073   42.074   6.6513   43.799   4.6889 -1.724483 8.137886 
1 1 1   20   20    5 f   69.125   3.0861   49.332   4.0935   48.760   6.7923   49.658   5.1298   68.518   4.9565   69.731   3.6783 -1.212708 6.172250 
1 1 1   20   20    6 o   16.403   5.0500  -2.4674   3.6204 -11.6332   5.9254   2.9927   4.5734   12.952   6.3788   19.854   7.8309 -6.902119 10.10005 
1 1 1   20   20    7 o   70.289   2.9224   51.269   3.9165   49.099   6.5343   52.486   4.8927   68.811   4.7480   71.767   3.4087 -2.955704 5.844874 
1 1 1   20   20    8 o   14.811   5.0750  -9.8247   4.1585  -3.1151   7.2271 -13.1458   5.0846   18.624   8.5310   10.999   5.4993 7.625051 10.14991 
1 1 1   20   20    9 o   24.955   5.8813   6.9855   3.3849   5.8666   5.8385   7.5520   4.1544   24.103   9.0075   25.807   7.5647 -1.704744 11.76265 
1 1 1   20   20   10 o   24.480   5.8803   6.6700   3.3482   5.8473   5.8963   7.0615   4.0677   24.011   9.0363   24.949   7.5272 -0.9378700 11.76064 
1 1 1   20   20   11 o   40.523   5.7915   20.086   4.3727   15.176   7.2909   22.844   5.4645   34.878   9.9570   46.168   5.9181 -11.29031 11.58297 
1 1 1   20   20   12 o   22.569   6.4099   4.4858   4.2812   2.4048   7.8597   5.3638   5.1051   22.382   9.6507   22.756   8.4388 -0.3732586 12.81989 
1 1 1   20   20   13 o   22.395   5.8983   5.3330   3.5886  -0.5595   7.6601   6.9898   4.0619   20.178   9.0714   24.612   7.5412 -4.434687 11.79659 
1 1 1   20   20   14 o   33.041   5.4393   14.162   3.4498   8.5068   6.4928   16.387   4.0722   26.802   9.5643   39.280   5.1835 -12.47730 10.87866 
1 1 1   20   20   15 o   21.337   6.2750   0.3130   3.5895   10.167   8.4605  -1.8502   3.9640   28.755   10.824   13.920   6.3521 14.83555 12.55006 
1 1 1   20   20   16 o   40.586   5.7993   22.132   3.7920   14.555   8.0668   24.282   4.2963   33.058   10.705   48.114   4.4647 -15.05580 11.59865 
1 1 1   20   20   17 o   28.954   10.862   10.905   8.5067   10.905   8.5067  ?   ?    28.954   10.862  ?   ?       ?      ? 
1 1 1   20   20   18 o   30.100   7.4051   10.625   5.9613   3.3188   7.8684   20.470   9.1335   22.295   9.6350   37.904   11.248 -15.60964 14.81019 
1 1 1   20   20   19 o   17.489   5.9421  -7.2484   6.0709  -5.3748   8.4259  -9.2710   8.7547   18.019   8.5759   16.959   8.2271 1.060553 11.88411 
1 1 1   20   20   20 o   24.084   6.9922   5.0501   5.8514   11.797   8.2636  -1.7346   8.2867   28.811   10.726   19.358   8.9730 9.452534 13.98444 
1 1 1   20   20   21 o   29.058   7.0206   7.0718   6.3322   24.667   9.5241  -6.8680   8.4772   40.781   11.297   17.335   8.3389 23.44653 14.04118 
1 1 1   20   20   22 o   41.984   7.2529   25.132   6.3496   33.960   9.0250   16.479   8.9352   51.218   9.1391   32.750   11.265 18.46865 14.50588 
1 1 1   20   20   23 o   19.697   9.1221   0.0000   0.0000  ?   ?   -1.0147   8.5408  ?   ?    19.697   9.1221      ?      ? 
1 1 1   20   20   24 o   21.182   9.2276   0.0000   0.0000  ?   ?    3.3046   7.3272  ?   ?    21.182   9.2276      ?      ? 
1 1 1   20   20   25 o   26.780   10.763   0.0000   0.0000  ?   ?    11.052   8.8156  ?   ?    26.780   10.763      ?      ? 
1 1 1   20   21    0 o   19.815   9.8015   6.2383   4.6276   6.2383   4.6276   6.2383   4.6276   19.815   9.8015   19.815   9.8015 0.000000 0.000000 
1 1 1   20   21    1 o   49.032   3.4903   24.501   3.3869   28.693   5.2713   21.553   4.4201   52.502   5.0201   45.562   4.8506 6.939621 6.980635 
1 1 1   20   21    2 f   25.978   6.1909   7.5852   3.6732   5.2959   7.1953   8.3921   4.2717   24.704   9.7974   27.253   7.5710 -2.549490 12.38174 
1 1 1   20   21    3 o   50.835   4.5349   28.127   3.8609   26.498   7.8644   28.644   4.4317   48.917   8.0386   52.753   4.2005 -3.835842 9.069897 
1 1 1   20   21    4 o   16.148   7.0180   0.0000   0.0000  ?   ?   -0.0169   4.2191  ?   ?    16.148   7.0180      ?      ? 
1 1 1   20   21    5 o   19.886   5.8938   1.9586   3.4452   2.6665   7.1448   1.7442   3.9327   22.309   9.3929   17.464   7.1220 4.844761 11.78763 
1 1 1   20   21    6 o   37.513   5.5094   14.793   3.5131   18.197   7.3642   13.790   3.9973   38.883   9.5307   36.143   5.5298 2.739933 11.01875 
1 1 1   20   21    7 o   15.547   5.2070  -5.3499   4.0187  -3.4505   6.8858  -6.3310   4.9489   17.847   8.2368   13.247   6.3722 4.600302 10.41399 
1 1 1   20   21    8 o   16.377   5.2428  -0.9918   3.3826  -4.7073   6.8598   0.2019   3.8882   17.093   8.0066   15.662   6.7707 1.431015 10.48562 
1 1 1   20   21    9 o   24.454   6.0972   6.5988   3.3948   4.8848   7.4839   7.0428   3.8093   24.054   9.8196   24.855   7.2304 -0.8007698 12.19435 
1 1 1   20   21   10 o   18.952   5.9582  -0.3958   4.2231   1.7725   7.4841  -1.4088   5.1153   21.584   9.3632   16.320   7.3709 5.263453 11.91635 
1 1 1   20   21   11 f   24.891   6.0946   6.8803   3.3238   6.6026   7.2003   6.9556   3.7469   25.169   9.8542   24.614   7.1743 0.5551319 12.18922 
1 1 1   20   21   12 o   33.763   6.2551   12.463   3.5594   16.595   8.3054   11.533   3.9396   35.466   10.767   32.060   6.3704 3.405643 12.51020 
1 1 1   20   21   13 o   16.490   5.2584  -0.7801   3.4881  -8.4072   7.6028   1.2534   3.9257   16.315   7.8604   16.665   6.9869 -0.3495502 10.51679 
1 1 1   20   21   14 o   49.938   5.7460   35.816   3.9752   18.567   8.6592   40.422   4.4745   37.244   10.923   62.631   3.5721 -25.38726 11.49203 
1 1 1   20   21   15 o   13.873   4.7362  -6.7881   3.9173 -13.6811   7.1285  -3.8060   4.6887   13.842   6.8595   13.903   6.5325 -0.6060505E-01 9.472457 
1 1 1   20   21   16 o   27.248   7.3018   7.5046   6.0091   0.2123   8.1837   16.036   8.8519   20.757   9.3517   33.739   11.217 -12.98209 14.60358 
1 1 1   20   21   17 o   36.468   10.353   18.169   7.9034   18.169   7.9034  ?   ?    36.468   10.353  ?   ?       ?      ? 
1 1 1   20   21   18 o   20.132   6.5029  -0.5017   5.8476   1.1823   8.4453  -2.0528   8.1048   21.130   9.5109   19.135   8.8711 1.995592 13.00588 
1 1 1   20   21   19 o   39.819   7.8485   23.197   6.4968   21.847   9.2542   24.509   9.1230   38.293   11.311   41.345   10.883 -3.052204 15.69699 
1 1 1   20   21   20 o   18.471   5.8909  -3.3740   5.2051 -13.9919   7.7967   5.1632   6.9911   14.323   7.1116   22.618   9.3934 -8.295612 11.78179 
1 1 1   20   21   21 f   27.044   7.6587   9.8107   6.3275   13.228   9.4233   7.0045   8.5389   29.490   11.330   24.598   10.308 4.891846 15.31733 
1 1 1   20   21   22 o   23.586   7.0664   4.3890   6.4033  -4.6721   9.6197   11.598   8.5805   19.085   9.1081   28.088   10.806 -9.003389 14.13275 
1 1 1   20   21   23 o   22.481   9.9111   0.0000   0.0000  ?   ?    4.0201   8.6726  ?   ?    22.481   9.9111      ?      ? 
1 1 1   20   21   24 o   20.758   9.0321   0.0000   0.0000  ?   ?    3.5232   7.0039  ?   ?    20.758   9.0321      ?      ? 
1 1 1   20   22    0 f   32.725   8.5059   13.192   4.8011   13.192   4.8011   13.192   4.8011   32.725   8.5059   32.725   8.5059 0.000000 0.000000 
1 1 1   20   22    1 o   21.423   5.3958   4.7048   2.9294   3.9175   4.3327   5.3677   3.9758   20.541   7.7428   22.305   7.5172 -1.764217 10.79164 
1 1 1   20   22    2 o   40.540   5.2204   18.270   3.7296   18.632   6.9505   18.123   4.4198   39.618   8.9779   41.463   5.3298 -1.844425 10.44078 
1 1 1   20   22    3 o   31.404   6.1024   10.683   3.6489   14.568   6.9134   9.1834   4.2961   34.521   9.6451   28.288   7.4786 6.233414 12.20482 
1 1 1   20   22    4 o   50.591   4.4212   0.0000   0.0000  ?   ?    26.583   4.4734  ?   ?    50.591   4.4212      ?      ? 
1 1 1   20   22    5 o   59.083   3.8000   35.018   3.8205   40.812   8.0547   33.337   4.3397   61.260   6.5742   56.906   3.8130 4.353493 7.599975 
1 1 1   20   22    6 o   42.080   5.7680   20.351   4.6060   20.652   7.5119   20.169   5.8307   41.265   9.3213   42.894   6.7967 -1.628452 11.53608 
1 1 1   20   22    7 o   50.610   5.2122   32.079   4.3517   20.731   7.6122   37.588   5.3038   41.156   9.4432   60.065   4.4151 -18.90867 10.42438 
1 1 1   20   22    8 o   21.660   6.1410   3.2662   3.3634   6.7887   7.4937   2.3775   3.7638   25.537   10.039   17.783   7.0755 7.754467 12.28204 
1 1 1   20   22    9 o   51.744   4.5129   27.348   4.3427   34.733   8.0635   24.331   5.1541   55.714   7.2364   47.773   5.3943 7.941051 9.025762 
1 1 1   20   22   10 o   31.710   6.1799   12.166   3.5228   11.577   8.2118   12.299   3.8999   30.153   10.757   33.268   6.0878 -3.115915 12.35979 
1 1 1   20   22   11 o   33.849   5.8491   14.678   3.5643   10.686   7.7943   15.733   4.0079   29.230   10.474   38.469   5.2092 -9.239710 11.69814 
1 1 1   20   22   12 o   59.288   3.8874   32.082   3.8830   49.208   8.7570   27.891   4.3322   66.829   6.5517   51.748   4.1859 15.08163 7.774786 
1 1 1   20   22   13 o   29.233   6.2327   10.237   3.6229   10.714   7.4091   10.087   4.1533   29.027   10.231   29.439   7.1213 -0.4121056 12.46549 
1 1 1   20   22   14 o   20.955   6.6480   0.3876   5.7968   1.1326   8.2003  -0.3565   8.1955   21.387   9.5063   20.522   9.2959 0.8650970 13.29602 
1 1 1   20   22   15 o   25.275   7.0887   6.1100   5.6041   1.1050   7.5635   12.203   8.3449   20.626   9.1534   29.923   10.826 -9.297466 14.17734 
1 1 1   20   22   16 o   21.167   6.6337   1.7593   5.5626   1.4156   7.4757   2.1855   8.3262   20.573   9.1186   21.761   9.6371 -1.188091 13.26736 
1 1 1   20   22   17 o   29.175   10.919   12.142   8.5859   12.142   8.5859  ?   ?    29.175   10.919  ?   ?       ?      ? 
1 1 1   20   22   18 o   21.640   6.7886   1.8918   6.0096  -2.3939   8.5724   6.0333   8.4270   19.274   9.0079   24.006   10.159 -4.731823 13.57725 
1 1 1   20   22   19 f   20.236   6.4789   0.6593   5.6357   0.3678   8.0325   0.9419   7.9092   20.129   9.1472   20.343   9.1778 -0.2140408 12.95776 
1 1 1   20   22   20 o   33.176   7.4058   15.486   5.9710   8.2487   8.1202   24.007   8.8107   25.426   10.284   40.925   10.660 -15.49868 14.81156 
1 1 1   20   22   21 o   44.342   7.0285   27.616   6.3925   36.747   9.0231   18.415   9.0576   54.366   8.2984   34.318   11.346 20.04829 14.05699 
1 1 1   20   22   22 o   28.268   7.7656   11.987   6.3489   10.318   9.7043   13.236   8.3949   26.931   11.118   29.606   10.844 -2.674921 15.53116 
1 1 1   20   22   23 o   28.528   11.050   0.0000   0.0000  ?   ?    13.122   9.0044  ?   ?    28.528   11.050      ?      ? 
1 1 1   20   23    0 o   63.501   4.3009   41.663   5.4114   41.663   5.4114   41.663   5.4114   63.501   4.3009   63.501   4.3009 0.000000 0.000000 
1 1 1   20   23    1 o   62.396   3.3319   39.286   3.7361   44.349   7.2129   37.429   4.3677   64.459   5.5950   60.334   3.6196 4.124599 6.663751 
1 1 1   20   23    2 o   76.571   3.1887   62.156   4.1823   59.225   8.3227   63.146   4.8375   74.480   5.5872   78.663   3.0748 -4.182274 6.377393 
1 1 1   20   23    3 o   45.315   4.5060   20.809   3.6160   25.934   7.2680   19.122   4.1685   48.003   7.5703   42.628   4.8894 5.375050 9.012035 
1 1 1   20   23    4 o   66.581   3.5966   0.0000   0.0000  ?   ?    45.602   4.7893  ?   ?    66.581   3.5966      ?      ? 
1 1 1   20   23    5 o   55.455   4.3534   32.240   4.6031   37.274   7.9973   29.746   5.6291   58.031   6.8905   52.880   5.3225 5.150719 8.706810 
1 1 1   20   23    6 o   46.003   4.5821   21.891   3.6493   25.955   7.4968   20.629   4.1776   47.697   7.8588   44.310   4.7141 3.387520 9.164237 
1 1 1   20   23    7 o   44.426   5.2826   19.703   4.2722   30.801   8.1868   15.550   5.0082   51.906   7.8862   36.947   7.0308 14.95867 10.56526 
1 1 1   20   23    8 o   17.813   5.6531  -0.6479   4.0585  -2.3312   7.0027   0.2035   4.9801   18.344   8.4005   17.282   7.5672 1.061823 11.30628 
1 1 1   20   23    9 o   40.361   5.6303   18.671   3.7993   19.466   7.8296   18.426   4.3452   39.101   9.9775   41.620   5.2200 -2.519539 11.26056 
1 1 1   20   23   10 o   22.125   5.9873   3.8113   3.2985   8.3385   6.6418   2.3292   3.8002   26.557   9.6538   17.694   7.0850 8.863514 11.97467 
1 1 1   20   23   11 o   37.970   5.8898   14.743   3.6959   22.924   8.2446   12.685   4.1346   42.401   9.8935   33.539   6.3935 8.862297 11.77956 
1 1 1   20   23   12 o   27.512   7.3975   9.2932   5.6668   10.941   7.9714   7.6094   8.0575   29.041   10.574   25.984   10.348 3.056719 14.79501 
1 1 1   20   23   13 o   31.120   7.4471   13.149   5.5071   13.203   7.4048   13.082   8.2383   31.359   10.259   30.881   10.798 0.4778690 14.89415 
1 1 1   20   23   14 o   58.151   5.8634   40.555   6.7962   39.886   9.2299   41.348   10.044   58.016   7.9546   58.286   8.6165 -0.2703552 11.72688 
1 1 1   20   23   15 o   19.532   6.2738  -0.2445   5.3161  -0.2672   7.1976  -0.2171   7.8856   19.177   8.6977   19.887   9.0439 -0.7100334 12.54762 
1 1 1   20   23   16 o   47.380   7.2014   30.643   6.6086   28.278   9.7634   32.643   8.9779   44.460   11.021   50.299   9.2725 -5.838268 14.40284 
1 1 1   20   23   17 o   21.639   9.7459   1.8700   8.8810   1.8700   8.8810  ?   ?    21.639   9.7459  ?   ?       ?      ? 
1 1 1   20   23   18 o   37.943   7.3495   20.749   5.9777   26.131   8.3692   15.144   8.5410   44.125   9.7442   31.761   11.005 12.36453 14.69894 
1 1 1   20   23   19 o   36.896   7.2159   19.438   6.0441   28.779   8.7112   10.767   8.3929   46.275   9.7212   27.517   10.667 18.75769 14.43181 
1 1 1   20   23   20 o   23.499   7.1332   5.7005   6.0271   5.1271   8.6263   6.2475   8.4244   23.167   10.051   23.832   10.124 -0.6656265 14.26631 
1 1 1   20   23   21 o   36.916   7.8612   20.201   6.5702   29.575   10.015   13.117   8.7053   44.501   11.242   29.330   10.991 15.17035 15.72247 
1 1 1   20   23   22 o   22.036   6.9640   3.9069   6.3497   1.4549   9.5903   5.8207   8.4728   21.108   9.7339   22.964   9.9621 -1.855389 13.92807 
1 1 1   20   24    0 o   17.008   6.8030  -1.5528   3.8438  -6.7972   4.5609   11.304   7.1410   8.1682   5.9138   25.849   12.254 0.000000 0.000000 
1 1 1   20   24    1 o   19.202   5.4627   2.7705   3.2841  -1.6835   6.2461   4.4722   3.8608   17.733   8.0602   20.670   7.3753 -2.937777 10.92533 
1 1 1   20   24    2 o   15.819   5.1453  -1.5628   3.2948  -3.4962   6.7297  -0.9532   3.7786   17.351   8.0594   14.288   6.3988 3.063454 10.29067 
1 1 1   20   24    3 o   29.556   6.0448   9.7052   3.4183   12.724   6.7809   8.6768   3.9580   31.740   9.7473   27.372   7.1517 4.367647 12.08954 
1 1 1   20   24    4 o   30.777   6.1627   10.144   3.5483   15.172   7.1816   8.5204   4.0812   34.508   9.8920   27.046   7.3529 7.461718 12.32542 
1 1 1   20   24    5 o   71.145   4.1557   0.0000   0.0000  ?   ?    52.654   5.9131  ?   ?    71.145   4.1557      ?      ? 
1 1 1   20   24    6 o   42.582   5.4684   23.357   3.6923   16.286   7.4827   25.632   4.2451   35.592   10.064   49.572   4.2818 -13.97996 10.93672 
1 1 1   20   24    7 o   98.625   3.3293  101.612   6.5352  110.738   9.8550   94.449   8.7310  102.438   4.8102   94.813   4.6043 7.625031 6.658689 
1 1 1   20   24    8 o   84.753   3.1874   74.658   4.4831   76.724   9.5038   74.067   5.0843   84.370   5.6322   85.136   2.9860 -0.7663269 6.374817 
1 1 1   20   24    9 o   58.713   4.3089   41.509   3.9710   30.582   8.1155   44.949   4.5534   51.374   7.8985   66.053   3.4468 -14.67964 8.617811 
1 1 1   20   24   10 o   30.994   7.4932   12.873   5.5851   12.150   7.6923   13.680   8.1224   30.251   10.448   31.737   10.744 -1.486183 14.98646 
1 1 1   20   24   11 o   32.491   7.6669   14.727   5.9021   16.250   8.0673   12.973   8.6574   34.347   10.649   30.635   11.033 3.711145 15.33381 
1 1 1   20   24   12 o   53.340   5.8991   34.529   6.0750   30.002   8.6687   38.897   8.5159   48.712   9.2329   57.969   7.3453 -9.256695 11.79826 
1 1 1   20   24   13 o   20.886   6.4551   2.1601   5.1407   0.5303   7.1416   3.9126   7.4056   19.624   8.7927   22.148   9.4531 -2.523426 12.91015 
1 1 1   20   24   14 o   91.693   3.9969   92.795   7.2500  109.259   10.403   77.249   10.109  100.288   5.1867   83.097   6.0827 17.19135 7.993821 
1 1 1   20   24   15 o   23.113   6.7448   3.9068   5.2456  -1.0489   6.8376   10.995   8.1776   18.217   8.3252   28.010   10.614 -9.793039 13.48951 
1 1 1   20   24   16 o   68.391   5.0982   54.882   6.9716   54.789   9.9578   54.972   9.7638   68.208   7.2997   68.575   7.1191 -0.3669357 10.19639 
1 1 1   20   24   17 o   20.394   9.3350  -0.0143   8.6363  -0.0143   8.6363  ?   ?    20.394   9.3350  ?   ?       ?      ? 
1 1 1   20   24   18 o   19.910   6.4755  -0.4660   5.8864   1.5572   8.7085  -2.1680   7.9874   21.157   9.5831   18.663   8.7116 2.494179 12.95099 
1 1 1   20   24   19 f   24.944   7.3467   7.4803   6.0866   10.158   9.0337   5.2543   8.2369   26.828   10.848   23.060   9.9101 3.767971 14.69341 
1 1 1   20   24   20 o   36.466   7.8922   20.131   6.3414   25.454   9.6020   16.013   8.4451   40.727   11.363   32.205   10.956 8.522209 15.78437 
1 1 1   20   24   21 o   15.248   5.3424 -12.7291   6.1211 -14.0624   9.1494 -11.6488   8.2355   15.406   7.6569   15.090   7.4523 0.3159504 10.68482 
1 1 1   20   25    0 o   13.880   6.5422  -0.7285   3.9957  -2.1892   4.6375   3.4802   7.8720   10.390   7.1561   17.370   10.954 0.000000 0.000000 
1 1 1   20   25    1 o   54.500   4.1048   32.819   3.8336   30.484   7.5116   33.641   4.4579   52.042   7.2169   56.959   3.9133 -4.917599 8.209597 
1 1 1   20   25    2 o   25.065   6.1066   6.5711   3.3693   9.6922   6.5816   5.4627   3.9222   28.018   9.6651   22.112   7.4663 5.906036 12.21310 
1 1 1   20   25    3 o   35.890   5.6792   13.168   3.5319   20.735   7.3038   10.858   4.0350   40.984   9.1453   30.797   6.7362 10.18740 11.35836 
1 1 1   20   25    4 o   21.989   5.6235   3.6411   4.1135  -8.0798   7.0105   9.7954   5.0799   15.552   7.5063   28.426   8.3755 -12.87347 11.24695 
1 1 1   20   25    5 o   24.747   7.4680   0.0000   0.0000  ?   ?    7.1745   4.0037  ?   ?    24.747   7.4680      ?      ? 
1 1 1   20   25    6 o   44.903   5.0121   21.215   4.2818   28.321   7.6222   17.939   5.1756   49.553   7.6910   40.252   6.4290 9.300354 10.02416 
1 1 1   20   25    7 f   72.196   3.5547   54.814   4.6468   57.608   8.6901   53.696   5.4990   72.505   5.9928   71.887   3.8248 0.6171265 7.109305 
1 1 1   20   25    8 o   19.539   6.3279  -1.4495   5.5344  -2.1418   7.3289  -0.5307   8.4424   18.527   8.5304   20.550   9.3489 -2.022955 12.65581 
1 1 1   20   25    9 o   56.119   5.8517   38.341   6.2123   44.954   8.5366   30.896   9.0574   63.042   6.7706   49.195   9.5462 13.84664 11.70346 
1 1 1   20   25   10 o   36.906   7.1242   17.659   5.7129   27.556   8.7971   10.441   7.5125   45.786   9.8877   28.026   10.259 17.76043 14.24846 
1 1 1   20   25   11 o   23.317   6.6451   5.0393   5.2618  -1.8277   8.2243   9.7979   6.8463   19.372   8.9640   27.262   9.8120 -7.889864 13.29018 
1 1 1   20   25   12 o   23.391   6.9073   5.3912   5.5457   1.8374   8.5459   7.9764   7.2889   21.481   9.6216   25.301   9.9129 -3.820402 13.81454 
1 1 1   20   25   13 o   32.121   7.4640   15.059   5.7904   10.825   8.4873   18.745   7.9200   27.812   10.738   36.430   10.370 -8.618111 14.92794 
1 1 1   20   25   14 o   24.304   7.0932   5.6407   5.7019   11.604   8.7990   1.3241   7.4864   28.381   10.938   20.227   9.0340 8.154575 14.18644 
1 1 1   20   25   15 o   34.619   6.8236   16.043   5.6280   27.031   8.2357   6.4159   7.7089   45.324   9.4006   23.913   9.8933 21.41103 13.64726 
1 1 1   20   25   16 o   19.667   6.4022  -1.8245   5.7285   4.1822   8.9672  -5.9660   7.4458   22.873   10.082   16.461   7.8936 6.411650 12.80436 
1 1 1   20   25   17 o   25.535   10.635   8.3937   9.0018   8.3937   9.0018  ?   ?    25.535   10.635  ?   ?       ?      ? 
1 1 1   20   25   18 o   28.535   7.7503   12.175   6.1814   12.213   9.5299   12.147   8.1217   28.377   11.269   28.694   10.643 -0.3162479 15.50051 
1 1 1   20   25   19 o   23.548   7.1046   5.7822   6.1867   0.5848   9.3184   9.8792   8.2733   20.806   9.5945   26.291   10.481 -5.485445 14.20926 
1 1 1   20   25   20 o   17.096   5.8153  -5.7697   6.0092 -11.5622   9.1760  -1.4201   7.9515   15.922   7.8640   18.270   8.5691 -2.347867 11.63066 
1 1 1   20   26    0 f   17.710   6.9003   5.2373   3.6500   6.4524   4.1816   1.3492   7.4802   19.970   9.3864   15.450   10.117 0.000000 0.000000 
1 1 1   20   26    1 o   32.727   5.8941   11.286   3.4582   18.047   7.0671   9.1571   3.9654   37.550   9.4185   27.904   7.0889 9.645992 11.78811 
1 1 1   20   26    2 o   24.448   5.9972   7.1338   3.4161   5.4443   6.9663   7.6687   3.9197   23.448   9.5079   25.449   7.3122 -2.000839 11.99449 
1 1 1   20   26    3 o   45.343   5.1549   22.110   4.4088   30.206   7.6861   18.140   5.3823   51.115   7.5185   39.571   7.0544 11.54452 10.30979 
1 1 1   20   26    4 o   33.915   5.7230   15.006   3.5777   11.134   7.2766   16.241   4.1086   29.026   10.148   38.804   5.2940 -9.778543 11.44596 
1 1 1   20   26    5 o   45.375   5.9064   0.0000   0.0000  ?   ?    22.642   5.3600  ?   ?    45.375   5.9064      ?      ? 
1 1 1   20   26    6 o   25.351   6.8959   7.5035   5.0279   4.9245   7.0744   10.136   7.1473   22.881   9.4725   27.821   10.024 -4.940308 13.79172 
1 1 1   20   26    7 o   51.433   8.2179   31.827   8.4534   31.827   8.4534  ?   ?    51.433   8.2179  ?   ?       ?      ? 
1 1 1   20   26    8 o   26.319   7.0657   8.8643   5.1144   9.2585   7.6251   8.5420   6.8954   26.686   10.209   25.952   9.7709 0.7341118 14.13143 
1 1 1   20   26    9 o   18.371   6.0072  -3.2684   5.3862   2.1130   7.5750  -8.7720   7.6604   20.936   9.2421   15.805   7.6764 5.130323 12.01430 
1 1 1   20   26   10 o   33.563   7.6137   16.390   5.7815   15.706   8.0823   17.107   8.2737   32.885   10.718   34.242   10.817 -1.357018 15.22743 
1 1 1   20   26   11 o   19.261   6.1829   0.0135   5.0685   0.4706   7.9785  -0.2958   6.5629   20.173   9.1532   18.348   8.3145 1.825155 12.36572 
1 1 1   20   26   12 o   31.980   7.0586   12.862   5.5551   23.941   8.6371   5.0455   7.2547   41.304   10.444   22.657   9.4986 18.64642 14.11720 
1 1 1   20   26   13 o   18.903   6.1072  -1.4132   5.2839   2.8604   7.4338  -5.7772   7.5120   21.146   9.2525   16.659   7.9740 4.487173 12.21449 
1 1 1   20   26   14 o   26.013   7.3556   8.1082   5.8530   13.600   9.0337   4.1347   7.6840   29.908   11.199   22.118   9.5395 7.790503 14.71110 
1 1 1   20   26   15 o   37.049   7.6825   20.429   6.0652   19.946   8.6806   20.889   8.4781   36.393   10.999   37.705   10.729 -1.311764 15.36496 
1 1 1   20   26   16 o   21.613   6.7497   2.2272   5.7255   7.2809   8.8531  -1.4061   7.5066   24.690   10.428   18.537   8.5722 6.153719 13.49948 
1 1 1   20   26   17 o   27.965   11.072   11.775   9.1742   11.775   9.1742  ?   ?    27.965   11.072  ?   ?       ?      ? 
1 1 1   20   26   18 o   20.901   6.6181   2.8465   5.6855   2.2022   8.4942   3.3695   7.6526   20.808   9.4425   20.993   9.2754 -0.1846218 13.23613 
1 1 1   20   26   19 o   26.464   7.4628   11.884   5.9204   12.888   8.7187   11.025   8.0649   27.092   10.772   25.836   10.331 1.256498 14.92560 
1 1 1   20   27    0 o   45.787   6.8953   26.653   5.3831   33.206   7.5109   19.732   7.7190   54.368   7.1000   37.206   11.822 0.000000 0.000000 
1 1 1   20   27    1 o   64.108   3.4491   42.050   3.9537   48.900   7.7237   39.618   4.6024   66.577   5.8006   61.639   3.7334 4.938393 6.898173 
1 1 1   20   27    2 o   41.572   5.3375   20.226   3.6236   20.944   7.5267   20.010   4.1343   39.909   9.5444   43.234   4.7813 -3.324608 10.67504 
1 1 1   20   27    3 o   26.665   6.5295   9.1467   4.1088   8.3974   7.6174   9.4542   4.8795   25.872   10.134   27.459   8.2360 -1.587299 13.05897 
1 1 1   20   27    4 o   39.216   6.8597   20.846   5.4559   25.078   7.5653   16.259   7.8758   44.584   8.7976   33.849   10.527 10.73520 13.71931 
1 1 1   20   27    5 o   19.354   8.8098   0.0000   0.0000  ?   ?   -0.4106   7.5197  ?   ?    19.354   8.8098      ?      ? 
1 1 1   20   27    6 o   35.486   6.7896   16.000   5.2937   26.721   8.2629   8.5375   6.8943   45.190   9.4488   25.781   9.7527 19.40858 13.57920 
1 1 1   20   27    7 o   21.733   9.3308   3.7223   7.2899   3.7223   7.2899  ?   ?    21.733   9.3308  ?   ?       ?      ? 
1 1 1   20   27    8 o   38.620   6.0751   17.769   5.2902   34.793   8.2591   5.9256   6.8888   54.006   7.6464   23.234   9.4425 30.77195 12.15022 
1 1 1   20   27    9 f   24.900   7.1081   7.4770   5.4643   6.1738   7.5500   8.9105   7.9185   23.710   9.7988   26.090   10.300 -2.380356 14.21624 
1 1 1   20   27   10 f   21.942   6.7713   2.0792   6.0254  -5.1989   8.9045   8.2263   8.1835   18.374   8.7677   25.511   10.321 -7.136654 13.54251 
1 1 1   20   27   11 o   18.493   6.0164  -2.4938   5.1292   3.1744   7.8496  -6.7174   6.7759   21.633   9.4862   15.353   7.4029 6.279212 12.03285 
1 1 1   20   27   12 o   44.909   6.8325   27.074   5.9349   27.025   8.8181   27.115   8.0243   44.192   10.180   45.626   9.1159 -1.434513 13.66503 
1 1 1   20   27   13 o   33.443   6.6551   12.752   5.5590   29.647   8.9266   2.0503   7.1047   46.673   9.8672   20.212   8.9330 26.46103 13.31017 
1 1 1   20   27   14 o   33.182   7.6012   17.105   6.0714   12.413   9.5702   20.265   7.8543   28.542   11.306   37.823   10.164 -9.281250 15.20249 
1 1 1   20   27   15 o   45.021   7.2299   27.980   6.3497   33.463   9.5982   23.712   8.4674   49.276   10.087   40.765   10.360 8.510952 14.45984 
1 1 1   20   27   16 o   26.443   7.4288   10.194   5.8237   10.950   8.8837   9.6249   7.7119   26.931   10.812   25.955   10.190 0.9765434 14.85766 
1 1 1   20   27   17 o   27.500   7.3834   12.359   5.7455   9.5659   8.4442   14.766   7.8400   25.027   10.354   29.973   10.528 -4.946131 14.76681 
1 1 1   20   28    0 o   24.078   12.123   10.661   7.1275   10.661   7.1275   10.661   7.1275   24.078   12.123   24.078   12.123 0.000000 0.000000 
1 1 1   20   28    1 o   69.876   3.5856   51.848   4.6315   55.978   8.4059   50.048   5.5499   70.823   5.9345   68.928   4.0258 1.894638 7.171146 
1 1 1   20   28    2 o   19.636   6.2103   0.7710   5.0221   2.3381   7.2374  -0.6843   6.9746   20.707   9.0942   18.566   8.4598 2.141096 12.42065 
1 1 1   20   28    3 o   44.334   6.4384   25.532   5.6301   17.998   7.8407   33.551   8.0895   35.621   10.377   53.048   7.6247 -17.42640 12.87689 
1 1 1   20   28    4 o   28.850   6.8964   11.263   5.1245   16.220   7.0776   5.8020   7.4295   34.334   9.8130   23.367   9.6925 10.96739 13.79275 
1 1 1   20   28    5 o   18.185   5.8545  -0.6069   4.6611   0.0827   6.0900  -1.5821   7.2424   18.043   8.1010   18.328   8.4544 -0.2845306 11.70909 
1 1 1   20   28    6 o   22.598   6.4948   4.4895   4.9600  -0.8449   7.1517   9.4334   6.8849   18.629   8.5137   26.568   9.8106 -7.939203 12.98964 
1 1 1   20   28    7 o   64.423   5.0281   47.833   6.3906   59.484   9.6016   38.568   8.5627   71.924   6.6749   56.922   7.5214 15.00150 10.05613 
1 1 1   20   28    8 o   31.224   7.4346   14.034   5.5958   10.773   7.7235   17.637   8.1185   27.725   10.360   34.724   10.666 -6.999092 14.86924 
1 1 1   20   28    9 o   73.754   4.5175   62.175   6.6109   70.403   9.3773   54.046   9.3213   79.268   5.9150   68.240   6.8298 11.02775 9.035083 
1 1 1   20   28   10 o   24.206   7.0257   6.1857   5.7289   1.0887   8.0956   11.299   8.1082   20.433   9.2482   27.980   10.579 -7.546820 14.05132 
1 1 1   20   28   11 o   34.542   6.5045   13.860   5.5034   31.154   8.7777   2.6590   7.0644   48.508   9.3825   20.576   9.0112 27.93235 13.00893 
1 1 1   20   28   12 o   20.271   6.4163  -2.3725   5.4088   9.1905   8.9621  -8.9971   6.7835   26.093   10.714   14.448   7.0621 11.64540 12.83250 
1 1 1   20   28   13 o   37.077   7.4051   20.510   6.0167   14.785   8.6800   25.806   8.3476   30.853   11.054   43.302   9.8569 -12.44979 14.81021 
1 1 1   20   28   14 o   25.342   7.1674   8.6683   5.4971   11.320   8.2706   6.5696   7.3575   27.355   10.592   23.330   9.6593 4.025040 14.33480 
1 1 1   20   28   15 o   17.186   5.8870  -6.2868   6.0680  -2.5286   9.2831  -9.0907   8.0182   18.872   8.9912   15.499   7.6015 3.373462 11.77394 
1 1 1   20   29    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   29    1 o   15.349   7.3138  -4.7751   6.1446  -4.7751   6.1446  ?   ?    15.349   7.3138  ?   ?       ?      ? 
1 1 1   20   29    2 o   43.035   9.1058   24.143   7.5965   24.143   7.5965  ?   ?    43.035   9.1058  ?   ?       ?      ? 
1 1 1   20   29    3 o   37.260   10.221   19.568   7.8429   19.568   7.8429  ?   ?    37.260   10.221  ?   ?       ?      ? 
1 1 1   20   29    4 o   34.321   7.0916   16.187   5.4069   23.160   8.1165   10.623   7.2498   41.016   9.9761   27.625   10.082 13.39077 14.18317 
1 1 1   20   29    5 f   36.021   7.1873   18.285   5.4985   22.615   8.0251   14.454   7.5488   40.473   9.9669   31.569   10.358 8.904139 14.37466 
1 1 1   20   29    6 o   21.833   6.5852   4.2056   5.1094   2.4940   7.8334   5.4731   6.7407   21.077   9.3393   22.588   9.2865 -1.510969 13.17046 
1 1 1   20   29    7 o   22.148   6.6810   3.8484   5.3053   0.3960   7.1556   8.0629   7.9060   19.203   8.6929   25.092   10.148 -5.889202 13.36193 
1 1 1   20   29    8 o   17.158   5.7811  -5.1689   5.5272  -6.5683   7.8092  -3.7641   7.8241   16.581   7.9831   17.736   8.3640 -1.154522 11.56230 
1 1 1   20   29    9 o   26.164   7.2062   8.9433   5.7779   3.7523   8.4595   13.482   7.9104   22.213   9.7914   30.115   10.576 -7.901731 14.41246 
1 1 1   20   29   10 o   46.110   6.4069   27.927   5.7342   25.704   8.5949   29.711   7.6979   42.824   10.172   49.397   7.7919 -6.573006 12.81379 
1 1 1   20   29   11 o   50.498   6.5702   34.178   6.3900   29.263   9.3624   38.464   8.7429   45.018   10.568   55.978   7.8093 -10.95912 13.14032 
1 1 1   20   29   12 o   49.192   6.3934   32.608   6.0435   29.026   9.0228   35.522   8.1388   44.702   10.297   53.682   7.5806 -8.979958 12.78682 
1 1 1   20   29   13 o   46.896   6.9549   31.632   6.2913   35.286   9.4331   28.704   8.4433   49.287   9.9182   44.505   9.7526 4.781647 13.90984 
1 1 1   20   30    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   30    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   30    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   30    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   30    4 o   17.411   8.1585  -2.8738   7.1463  -2.8738   7.1463  ?   ?    17.411   8.1585  ?   ?       ?      ? 
1 1 1   20   30    5 o   29.233   10.324   12.454   7.5471   12.454   7.5471  ?   ?    29.233   10.324  ?   ?       ?      ? 
1 1 1   20   30    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   30    7 o   22.575   6.6440   2.0014   5.5643   12.797   8.3420  -6.6517   7.4686   29.057   10.785   16.092   7.7623 12.96470 13.28799 
1 1 1   20   30    8 o   28.307   7.2819   12.043   5.4097   10.236   8.5933   13.229   6.9625   26.505   10.637   30.110   9.9478 -3.605143 14.56378 
1 1 1   20   30    9 o   19.871   6.3863   1.0563   5.5962  -1.6105   7.9590   3.6639   7.8702   18.460   8.6432   21.281   9.4040 -2.820333 12.77265 
1 1 1   20   30   10 o   32.736   7.5908   17.430   5.7111   19.150   8.5208   16.028   7.6956   33.891   11.005   31.581   10.458 2.310030 15.18160 
1 1 1   20   31    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   31    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   31    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   31    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   31    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   31    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   31    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   31    7 o   18.415   8.5835  -0.1962   7.7193  -0.1962   7.7193  ?   ?    18.415   8.5835  ?   ?       ?      ? 
1 1 1   21    0    1 o   28.243   8.5206   10.373   5.2976   19.254   8.7623   5.2571   6.6507   37.376   13.001   19.111   11.017 0.000000 0.000000 
1 1 1   21    0    2 o   49.995   5.9800   26.551   5.3874   32.154   8.9098   23.322   6.7640   54.105   8.8350   45.884   8.0612 0.000000 0.000000 
1 1 1   21    0    3 o   83.463   3.2573   70.701   5.3867   66.309   7.2876   75.990   7.9979   80.615   4.5504   86.310   4.6619 0.000000 0.000000 
1 1 1   21    0    4 o   59.301   4.2645   36.885   4.9572   34.657   6.9269   39.223   7.0972   57.350   6.1647   61.253   5.8940 0.000000 0.000000 
1 1 1   21    0    5 o  104.550   2.9446  110.607   6.1260  119.654   8.8718  102.363   8.4692  108.670   4.0947  100.429   4.2327 0.000000 0.000000 
1 1 1   21    0    6 o   46.062   7.5832   23.366   5.6801   31.151   10.504   20.148   6.7524   50.758   11.921   41.366   9.3767 0.000000 0.000000 
1 1 1   21    0    7 o   60.475   4.8483   38.804   5.5444   39.224   9.0454   38.551   7.0172   60.263   7.7080   60.686   5.8832 0.000000 0.000000 
1 1 1   21    0    8 o   80.820   3.3692   66.886   5.4045   68.753   7.6336   65.009   7.6527   81.993   4.6870   79.647   4.8412 0.000000 0.000000 
1 1 1   21    0    9 o   20.023   7.7746   6.2716   4.4099   6.1524   6.1740   6.3957   6.3010   19.855   10.928   20.190   11.062 0.000000 0.000000 
1 1 1   21    0   10 o  134.075   2.6328  181.765   7.0448  174.873   9.8291  189.045   10.102  131.449   3.7455  136.702   3.7010 0.000000 0.000000 
1 1 1   21    0   11 o   50.672   4.6943   27.865   4.4614   23.386   6.4411   31.995   6.1855   46.247   7.4420   55.096   5.7239 0.000000 0.000000 
1 1 1   21    0   12 o   18.511   7.7130   4.7528   4.7297   4.1899   6.2641   5.4991   7.2134   17.593   10.444   19.428   11.353 0.000000 0.000000 
1 1 1   21    0   13 o   37.352   8.3580   18.411   4.9816   19.134   10.164   18.183   5.7151   34.994   14.602   39.709   8.1372 0.000000 0.000000 
1 1 1   21    0   14 o   82.040   4.1421   72.639   5.7172   65.106   11.247   75.263   6.6390   78.095   7.3207   85.985   3.8775 0.000000 0.000000 
1 1 1   21    0   15 o   12.914   6.3199  -2.5642   4.5630  -6.1465   9.6705  -1.5382   5.1753   14.187   9.8921   11.641   7.8684 0.000000 0.000000 
1 1 1   21    0   16 o   25.304   6.9922   10.706   4.6701  -1.4372   9.2996   14.801   5.4005   15.901   10.686   34.707   9.0212 0.000000 0.000000 
1 1 1   21    0   17 f   15.108   7.0425   0.8510   4.4639  -0.2115   9.6021   1.1439   5.0418   16.711   11.129   13.505   8.6333 0.000000 0.000000 
1 1 1   21    0   18 o   12.411   8.2039  -0.1630   5.0687  -0.1630   5.0687  -0.1630   5.0687   12.411   8.2039   12.411   8.2039 0.000000 0.000000 
1 1 1   21    0   19 f   12.698   8.2909   0.3957   4.9817   0.3957   4.9817   0.3957   4.9817   12.698   8.2909   12.698   8.2909 0.000000 0.000000 
1 1 1   21    0   20 o   19.959   7.9285   6.4119   5.1851   1.1836   8.6720   9.3211   6.4688   16.451   10.820   23.466   11.592 0.000000 0.000000 
1 1 1   21    0   21 o   22.863   8.9891   8.8852   5.9964   12.080   9.1872   6.5144   7.9148   25.715   13.561   20.010   11.803 0.000000 0.000000 
1 1 1   21    0   22 o   13.051   6.4082  -3.6749   5.4423  -4.0025   8.1703  -3.4136   7.2968   13.343   9.2703   12.759   8.8498 0.000000 0.000000 
1 1 1   21    0   23 o   21.427   12.194   8.2278   8.0293   8.2278   8.0293   8.2278   8.0293   21.427   12.194   21.427   12.194 0.000000 0.000000 
1 1 1   21    0   24 o   11.368   8.1725  -8.5676   7.9704  -8.5676   7.9704  -8.5676   7.9704   11.368   8.1725   11.368   8.1725 0.000000 0.000000 
1 1 1   21    0   25 o   19.668   11.896   6.7601   8.4125   6.7601   8.4125   6.7601   8.4125   19.668   11.896   19.668   11.896 0.000000 0.000000 
1 1 1   21    0   26 o   20.675   8.5280   7.8313   5.8284   5.7091   8.1987   9.9995   8.2873   18.661   11.507   22.689   12.590 0.000000 0.000000 
1 1 1   21    0   27 o   28.003   9.6697   14.955   6.3875   17.167   9.2773   12.962   8.8075   30.367   13.997   25.638   13.346 0.000000 0.000000 
1 1 1   21    0   28 o   16.312   7.3543   0.7515   5.7470   8.2316   7.9393  -7.4822   8.3297   20.735   12.002   11.889   8.5032 0.000000 0.000000 
1 1 1   21    0   29 o   21.574   12.580   9.4284   8.8278   9.4284   8.8278   9.4284   8.8278   21.574   12.580   21.574   12.580 0.000000 0.000000 
1 1 1   21    1    0 o   12.152   7.9851  -0.1790   4.7075  -0.1790   4.7075  -0.1790   4.7075   12.152   7.9851   12.152   7.9851 0.000000 0.000000 
1 1 1   21    1    1 o   51.343   3.5926   26.845   3.6656   29.068   5.5771   25.154   4.8637   53.154   5.2462   49.533   4.9096 3.621460 7.185178 
1 1 1   21    1    2 o   30.234   5.1630   9.7129   3.2074   14.735   4.7999   5.6613   4.3112   37.006   6.7344   23.461   7.8278 13.54452 10.32599 
1 1 1   21    1    3 o   68.730   2.8372   47.201   3.8621   54.409   5.9914   42.077   5.0518   73.115   4.0972   64.344   3.9256 8.771606 5.674316 
1 1 1   21    1    4 o   35.814   4.8775   13.830   3.3965   10.335   4.7589   17.458   4.8492   30.602   7.7609   41.025   5.9100 -10.42372 9.754993 
1 1 1   21    1    5 o  120.980   2.1312  147.819   5.1065  147.970   6.7705  147.621   7.7772  121.134   2.7946  120.826   3.2183 0.3074112 4.262356 
1 1 1   21    1    6 o   72.535   2.6687   53.120   3.8472   50.793   5.1167   56.146   5.8352   70.764   3.6153   74.306   3.9265 -3.541412 5.337401 
1 1 1   21    1    7 o   55.568   3.3769   31.500   3.7107   32.825   5.7391   30.548   4.8643   56.475   5.0811   54.662   4.4494 1.812698 6.753870 
1 1 1   21    1    8 o   33.461   4.8089   12.095   3.1621   8.3519   4.3809   16.167   4.5689   27.499   7.6761   39.423   5.7946 -11.92372 9.617729 
1 1 1   21    1    9 o   14.668   4.7217  -2.4176   3.0708  -3.7892   4.2820  -0.9653   4.4062   13.511   6.3284   15.825   7.0091 -2.313429 9.443365 
1 1 1   21    1   10 o   28.916   5.2101   8.8357   3.2295   4.3496   4.3190   14.524   4.8636   21.410   7.7846   36.421   6.9267 -15.01134 10.42013 
1 1 1   21    1   11 f   59.035   2.9243   35.721   3.4486   34.205   4.9191   37.186   4.8359   57.760   4.2582   60.309   4.0093 -2.548641 5.848673 
1 1 1   21    1   12 f   38.672   4.4823   16.056   3.3013   15.594   5.2083   16.367   4.2683   37.668   7.1715   39.675   5.3791 -2.006401 8.964674 
1 1 1   21    1   13 o   87.665   2.3647   77.638   3.9584   79.648   6.7108   76.565   4.9020   88.327   3.7989   87.003   2.8172 1.324181 4.729449 
1 1 1   21    1   14 o   62.354   3.0422   40.120   3.7846   38.084   5.4446   42.024   5.2644   60.743   4.4817   63.965   4.1150 -3.221706 6.084300 
1 1 1   21    1   15 o   31.439   5.3568   11.259   3.3766   8.5300   4.8036   13.925   4.7474   27.414   8.1614   35.465   6.9407 -8.050642 10.71358 
1 1 1   21    1   16 o   24.225   5.3780   5.9071   3.3019   1.0502   4.7600   10.412   4.5842   18.088   7.6437   30.362   7.5675 -12.27427 10.75604 
1 1 1   21    1   17 o   49.940   3.7525   26.429   3.6893   28.528   4.9454   23.797   5.5399   52.440   4.7153   47.441   5.8388 4.999115 7.505051 
1 1 1   21    1   18 o   31.080   5.6027   10.838   3.8161   4.8321   5.2096   17.792   5.6058   22.413   8.4780   39.746   7.3269 -17.33310 11.20532 
1 1 1   21    1   19 o   23.210   5.9075   5.6341   3.4339   6.4760   5.5563   5.1138   4.3679   24.396   8.8335   22.025   7.8461 2.371271 11.81494 
1 1 1   21    1   20 o   44.462   4.1343   21.255   3.6526   24.514   5.2862   18.279   5.0528   47.891   5.5190   41.032   6.1571 6.858528 8.268591 
1 1 1   21    1   21 o   25.271   6.8259   5.8126   4.6984   2.9215   5.7995   11.334   8.0148   20.656   8.5655   29.886   10.630 -9.229940 13.65172 
1 1 1   21    1   22 o   51.109   5.4628   29.875   5.0893   29.454   6.2264   30.724   8.8337   52.049   5.9813   50.168   9.1429 1.881706 10.92557 
1 1 1   21    1   23 o   21.692   6.0216   4.0919   4.0105   7.3231   5.6415   0.7905   5.7025   24.877   8.9115   18.507   8.1007 6.369850 12.04312 
1 1 1   21    1   24 o   22.200   5.9266   3.8358   4.1022  -2.1008   5.7250   10.100   5.8808   16.393   7.5443   28.007   9.1424 -11.61391 11.85323 
1 1 1   21    1   25 o   31.611   6.2756   13.007   4.3465   8.4753   6.0754   17.757   6.2209   25.716   9.2443   37.507   8.4897 -11.79073 12.55117 
1 1 1   21    1   26 o   27.368   7.1433   10.352   5.1902   8.3075   8.9201   11.399   6.3818   25.761   10.649   28.976   9.5239 -3.215132 14.28653 
1 1 1   21    1   27 o   17.999   7.9557   0.0000   0.0000  ?   ?    0.8225   5.6367  ?   ?    17.999   7.9557      ?      ? 
1 1 1   21    1   28 o   29.479   7.3771   11.969   5.1592   15.764   9.1788   10.217   6.2379   31.599   11.362   27.359   9.4121 4.240072 14.75426 
1 1 1   21    1   29 o   31.353   6.5267   13.657   4.4126   15.491   6.1996   11.774   6.2819   33.800   9.0059   28.906   9.4490 4.894205 13.05336 
1 1 1   21    2    0 o   12.829   8.1374   0.9966   4.4032   0.9966   4.4032   0.9966   4.4032   12.829   8.1374   12.829   8.1374 0.000000 0.000000 
1 1 1   21    2    1 o   74.697   2.5095   56.509   3.7465   59.454   5.3573   53.689   5.2414   76.615   3.4962   72.778   3.6009 3.837036 5.019009 
1 1 1   21    2    2 o   99.002   2.2525   99.155   4.4234   98.348   6.6824   99.785   5.9015   98.574   3.3895   99.431   2.9676 -0.8570786 4.505090 
1 1 1   21    2    3 o   73.175   3.1849   53.599   4.6039   61.895   7.2369   47.960   5.9671   77.784   4.6520   68.566   4.3514 9.217384 6.369856 
1 1 1   21    2    4 o   78.620   2.9736   63.303   4.5789   61.307   7.1794   64.672   5.9450   77.412   4.6371   79.828   3.7236 -2.416443 5.947113 
1 1 1   21    2    5 f   96.709   2.2588   95.181   4.3053   90.586   6.5866   98.608   5.6889   94.558   3.4828   98.860   2.8772 -4.301712 4.517603 
1 1 1   21    2    6 o   34.964   4.8238   13.156   3.2972   11.097   4.6907   15.168   4.6358   31.751   7.4977   38.178   6.0712 -6.427427 9.647526 
1 1 1   21    2    7 o  129.245   1.8854  168.319   4.8723  172.100   6.9858  164.738   6.7990  130.655   2.6734  127.835   2.6593 2.819633 3.770780 
1 1 1   21    2    8 o   40.386   4.5648   17.299   3.6021   19.075   5.2166   15.681   4.9800   42.718   6.1059   38.054   6.7875 4.663849 9.129699 
1 1 1   21    2    9 o   44.247   3.6520   20.238   3.1996   24.176   4.6441   16.679   4.4144   48.444   4.7933   40.049   5.5112 8.394524 7.304086 
1 1 1   21    2   10 o   56.212   3.0397   32.499   3.4067   34.808   4.7679   30.090   4.8692   58.325   4.0873   54.099   4.5003 4.226330 6.079374 
1 1 1   21    2   11 o   45.998   3.3578   21.900   3.0681   19.020   4.3319   24.800   4.3460   42.858   5.0538   49.137   4.4224 -6.278866 6.715541 
1 1 1   21    2   12 f   20.388   5.5038   3.5009   3.0977   2.9535   4.8685   3.8733   4.0153   20.308   8.0575   20.467   7.4996 -0.1591167 11.00760 
1 1 1   21    2   13 o   42.255   4.0118   18.998   3.2907   17.218   5.1645   20.214   4.2697   40.298   6.4078   44.211   4.8288 -3.912216 8.023582 
1 1 1   21    2   14 o   33.216   5.1518   12.301   3.3329   14.146   4.8669   10.672   4.5736   35.699   7.0681   30.734   7.4970 4.965069 10.30355 
1 1 1   21    2   15 o   31.786   5.9064   12.022   3.8134   9.3628   6.2265   13.618   4.8240   28.604   9.4073   34.968   7.1446 -6.364046 11.81277 
1 1 1   21    2   16 o   27.766   5.6300   8.6401   3.3621   11.065   4.8374   6.3739   4.6761   31.233   7.7671   24.300   8.1524 6.932907 11.26003 
1 1 1   21    2   17 o   33.683   5.2599   12.718   3.4353   11.830   4.6046   13.833   5.1591   32.413   7.2814   34.953   7.5927 -2.540169 10.51988 
1 1 1   21    2   18 o   28.243   6.0756   9.2490   3.7352   10.534   5.5148   8.1598   5.0770   29.872   8.7028   26.613   8.4800 3.258642 12.15114 
1 1 1   21    2   19 o   32.966   6.1821   13.469   4.1828   10.599   6.6942   15.307   5.3573   29.480   9.7542   36.453   7.5979 -6.973499 12.36413 
1 1 1   21    2   20 o   18.804   5.5620   1.2673   3.8409  -8.7724   7.6581   4.6417   4.4397   16.278   7.8538   21.330   7.8778 -5.051821 11.12392 
1 1 1   21    2   21 o   34.348   5.3719   14.571   3.6560   9.3442   5.7845   18.047   4.7177   27.767   9.0673   40.930   5.7631 -13.16347 10.74379 
1 1 1   21    2   22 o   23.524   6.3025   5.9169   4.0763   5.8338   5.6968   6.0041   5.8352   23.395   8.8608   23.654   8.9651 -0.2590218 12.60505 
1 1 1   21    2   23 o   25.873   6.3838   8.1379   4.0661   8.6447   5.9092   7.6823   5.6036   26.471   9.1555   25.275   8.8987 1.196077 12.76757 
1 1 1   21    2   24 o   25.629   6.3947   8.0738   4.1468   10.144   5.9422   6.1088   5.7898   28.017   9.1900   23.241   8.8946 4.775682 12.78946 
1 1 1   21    2   25 o   19.456   6.1342   0.8165   4.8901  -2.3157   7.8782   2.7797   6.2371   18.680   8.6934   20.232   8.6566 -1.551723 12.26838 
1 1 1   21    2   26 o   27.048   6.8562   10.063   4.8514   6.6805   8.4681   11.715   5.9190   24.428   10.253   29.669   9.1059 -5.241190 13.71249 
1 1 1   21    2   27 o   19.473   5.9417   2.2473   4.2090   1.3982   5.7288   3.2433   6.2045   18.528   8.1145   20.417   8.6815 -1.888557 11.88338 
1 1 1   21    2   28 o   20.379   6.4714  -0.3256   4.9219   8.0593   9.3927  -3.4995   5.7788   25.353   10.727   15.405   7.2424 9.948390 12.94272 
1 1 1   21    2   29 o   16.397   5.6218  -6.3143   5.2168  -5.4186   9.2940  -6.7263   6.3035   18.270   8.7748   14.524   7.0299 3.745407 11.24352 
1 1 1   21    3    0 o   47.299   5.0308   23.411   4.6636   23.411   4.6636   23.411   4.6636   47.299   5.0308   47.299   5.0308 0.000000 0.000000 
1 1 1   21    3    1 o   71.946   2.6435   52.530   3.8037   52.335   5.3944   52.722   5.3641   71.808   3.7562   72.083   3.7208 -0.2751083 5.287045 
1 1 1   21    3    2 o   46.881   3.8189   22.474   3.5251   21.635   4.5639   23.714   5.5501   45.914   4.9700   47.849   5.7996 -1.934921 7.637845 
1 1 1   21    3    3 o   18.411   5.2277  -0.8531   3.3354  -5.7319   4.3985   5.7484   5.1163   12.703   6.0856   24.119   8.5019 -11.41532 10.45543 
1 1 1   21    3    4 o   70.247   2.8334   50.064   3.9311   51.066   6.0811   49.345   5.1524   70.760   4.2970   69.735   3.6943 1.025185 5.666751 
1 1 1   21    3    5 o   65.149   3.2576   43.289   4.0572   43.901   6.8372   42.956   5.0405   65.288   5.2362   65.010   3.8767 0.2783279 6.515114 
1 1 1   21    3    6 o   24.828   5.6812   6.1739   3.2580   8.8271   4.9927   4.2061   4.2997   28.292   8.2929   21.364   7.7672 6.927591 11.36232 
1 1 1   21    3    7 o  102.695   2.3483  106.637   4.7956  105.158   6.4278  108.494   7.2021  101.958   3.1522  103.432   3.4816 -1.474442 4.696557 
1 1 1   21    3    8 o   35.152   4.7506   13.245   3.2578   10.540   4.4892   16.255   4.7350   30.863   7.3649   39.441   6.0026 -8.578255 9.501221 
1 1 1   21    3    9 o   69.107   3.0664   48.676   3.9961   49.834   6.9422   48.102   4.8868   69.439   4.9988   68.776   3.5527 0.6631622 6.132718 
1 1 1   21    3   10 o   51.187   3.2153   27.204   3.2402   25.328   4.9335   28.627   4.2968   49.476   4.9858   52.899   4.0613 -3.423260 6.430552 
1 1 1   21    3   11 o   54.877   3.5141   30.931   3.6367   31.788   6.3179   30.507   4.4473   55.144   5.7286   54.611   4.0718 0.5327988 7.028266 
1 1 1   21    3   12 o   50.755   3.7544   25.553   3.5778   30.358   6.4652   23.432   4.2955   53.768   6.0121   47.742   4.4987 6.026695 7.508868 
1 1 1   21    3   13 o   97.617   2.5086   97.915   4.5051   94.905   8.0855   99.270   5.4252   96.154   4.2044   99.080   2.7378 -2.925369 5.017249 
1 1 1   21    3   14 o   32.326   5.5989   11.337   3.3360   13.442   6.2459   10.497   3.9460   33.846   9.0493   30.807   6.5956 3.038733 11.19783 
1 1 1   21    3   15 o   96.373   2.3310   93.768   4.4019   98.069   7.0276   90.990   5.6469   98.028   3.5845   94.718   2.9809 3.309586 4.662040 
1 1 1   21    3   16 o   27.150   5.9858   7.9533   3.8331   12.090   5.5133   4.0832   5.3327   32.394   8.4299   21.907   8.5002 10.48708 11.97151 
1 1 1   21    3   17 f   60.855   3.3082   39.363   3.8233   35.115   6.2870   41.856   4.8162   57.796   5.4390   63.915   3.7677 -6.119167 6.616474 
1 1 1   21    3   18 o   52.288   3.5861   28.268   3.6578   30.692   5.9527   26.797   4.6364   53.827   5.5295   50.749   4.5679 3.077919 7.172215 
1 1 1   21    3   19 o   22.098   5.5464   4.6515   3.6866  -3.9670   6.5347   8.6750   4.4650   16.927   7.8929   27.268   7.7943 -10.34163 11.09272 
1 1 1   21    3   20 o   38.627   6.1152   20.112   4.0730   13.088   8.7932   22.031   4.5958   31.619   11.146   45.635   5.0354 -14.01603 12.23036 
1 1 1   21    3   21 o   34.953   6.5994   11.835   3.9613   23.091   9.0642   9.1780   4.4042   41.976   10.750   27.931   7.6582 14.04440 13.19882 
1 1 1   21    3   22 o   26.156   5.3708   7.4147   3.4957   1.3353   4.8921   13.757   4.9967   18.047   7.6923   34.265   7.4973 -16.21821 10.74158 
1 1 1   21    3   23 o   65.718   4.7602   49.731   5.7646   44.483   9.9084   52.416   7.0877   61.452   8.0619   69.984   5.0638 -8.531799 9.520307 
1 1 1   21    3   24 o   31.839   7.1352   13.782   4.9414   13.824   8.9319   13.763   5.9318   30.906   11.199   32.771   8.8445 -1.865410 14.27032 
1 1 1   21    3   25 o   35.875   5.8175   16.009   4.2960   22.206   6.2478   10.452   5.9166   43.623   7.1611   28.127   9.1702 15.49603 11.63506 
1 1 1   21    3   26 o   16.488   5.3505  -1.6023   4.0269  -0.3282   5.5875  -2.9794   5.8087   17.159   7.7291   15.817   7.4009 1.342568 10.70103 
1 1 1   21    3   27 o   33.853   6.0543   15.004   4.2786   10.061   6.0251   20.031   6.0769   27.357   9.2539   40.349   7.8091 -12.99209 12.10856 
1 1 1   21    3   28 o   18.939   5.8590   1.6690   4.2429   0.8577   6.0961   2.4313   5.9089   18.443   8.1970   19.436   8.3739 -0.9932117 11.71806 
1 1 1   21    3   29 o   19.974   5.9614   2.6716   4.3089   6.8213   6.1030  -1.4531   6.0846   23.205   9.0750   16.743   7.7331 6.462015 11.92289 
1 1 1   21    4    0 o  114.336   3.2393  131.771   7.3942  131.771   7.3942  131.771   7.3942  114.336   3.2393  114.336   3.2393 0.000000 0.000000 
1 1 1   21    4    1 o   50.657   3.4126   24.890   3.3302   21.403   4.0929   31.720   5.7286   45.777   4.4704   55.537   5.1575 -9.759415 6.825243 
1 1 1   21    4    2 o   83.785   2.3130   70.999   3.8757   70.367   5.4507   71.646   5.5119   83.409   3.2675   84.161   3.2746 -0.7522507 4.625970 
1 1 1   21    4    3 o   67.905   2.7136   46.834   3.6804   47.047   5.3503   46.642   5.0707   68.026   3.9325   67.785   3.7403 0.2403946 5.427213 
1 1 1   21    4    4 o   23.438   5.4662   5.3252   3.1041   8.2329   4.5475   2.7886   4.2475   27.396   7.8775   19.480   7.5805 7.915878 10.93243 
1 1 1   21    4    5 o   25.479   5.6884   6.9278   3.4319   3.5842   5.1789   9.5458   4.5826   21.555   8.3740   29.403   7.7012 -7.848482 11.37687 
1 1 1   21    4    6 o   60.720   3.1880   37.566   3.8387   38.930   5.8626   36.542   5.0788   61.602   4.7585   59.838   4.2439 1.764297 6.376020 
1 1 1   21    4    7 o   24.031   5.6276   6.0515   3.1729   5.1243   4.5348   6.9409   4.4410   22.746   8.0055   25.316   7.9114 -2.569956 11.25516 
1 1 1   21    4    8 o   79.337   2.3429   63.866   3.7150   61.317   5.2603   66.403   5.2474   77.733   3.3836   80.941   3.2415 -3.208008 4.685753 
1 1 1   21    4    9 o   37.623   4.9613   14.867   3.6156   18.989   5.6769   12.054   4.6897   42.287   6.7124   32.958   7.3077 9.328609 9.922645 
1 1 1   21    4   10 o   77.753   2.6595   62.588   4.0482   56.147   6.1993   67.377   5.3453   74.031   4.1869   81.474   3.2804 -7.442322 5.318965 
1 1 1   21    4   11 o   36.409   4.8284   14.558   3.3107   13.398   5.3780   15.266   4.2011   34.531   7.9470   38.287   5.4863 -3.755306 9.656837 
1 1 1   21    4   12 o   45.305   3.7726   20.808   3.3625   24.418   5.3809   18.494   4.3071   48.372   5.5620   42.238   5.0986 6.133911 7.545272 
1 1 1   21    4   13 o   17.449   5.0932   0.9829   3.0651  -2.6886   4.9086   3.3295   3.9242   15.363   7.0345   19.536   7.3674 -4.173085 10.18642 
1 1 1   21    4   14 o   49.417   3.5215   24.817   3.4102   28.379   5.5222   22.621   4.3356   52.089   5.3008   46.746   4.6374 5.342293 7.042990 
1 1 1   21    4   15 o   18.521   5.2861   2.1542   3.0331   1.0935   4.6971   2.9127   3.9722   18.028   7.6044   19.014   7.3448 -0.9854698 10.57228 
1 1 1   21    4   16 o   54.251   3.3583   30.372   3.6264   29.268   4.8611   31.757   5.4454   53.216   4.5674   55.287   4.9247 -2.071098 6.716675 
1 1 1   21    4   17 o   14.432   4.7799  -3.6977   3.3520  -3.9188   5.4078  -3.5597   4.2716   15.369   7.1717   13.496   6.3210 1.873107 9.559706 
1 1 1   21    4   18 o   26.496   5.8311   8.7225   3.7959   1.1998   7.2829   11.528   4.4478   21.150   9.2066   31.843   7.1585 -10.69267 11.66217 
1 1 1   21    4   19 o   31.007   5.1047   9.3384   3.4688   19.781   5.7182   3.2578   4.3634   42.433   6.7379   19.582   7.6702 22.85125 10.20942 
1 1 1   21    4   20 o   23.164   7.7676   0.0000   0.0000  ?   ?    6.0477   4.2451  ?   ?    23.164   7.7676      ?      ? 
1 1 1   21    4   21 o   22.941   7.7785   0.0000   0.0000  ?   ?    5.9143   4.2571  ?   ?    22.941   7.7785      ?      ? 
1 1 1   21    4   22 o   17.725   5.7202  -1.0607   4.2074  -6.5325   8.5220   0.7030   4.8382   18.058   8.6075   17.391   7.5361 0.6668987 11.44032 
1 1 1   21    4   23 o   26.142   6.0172   8.4527   3.6186   7.3636   5.7708   9.1585   4.6454   24.859   9.0023   27.425   7.9866 -2.565720 12.03440 
1 1 1   21    4   24 o   20.007   5.9675   2.6174   4.1816   4.6444   5.6946   0.2454   6.1601   21.614   8.6654   18.399   8.2069 3.214903 11.93497 
1 1 1   21    4   25 o   46.758   4.9209   25.430   4.4477   29.887   6.4261   21.331   6.1622   51.485   6.2408   42.031   7.6101 9.453449 9.841813 
1 1 1   21    4   26 o   36.461   5.6645   16.356   4.4091   7.3895   5.9624   27.177   6.5498   24.362   9.1029   48.560   6.7440 -24.19846 11.32893 
1 1 1   21    4   27 o   48.300   5.1848   27.796   4.6552   38.392   6.8211   18.558   6.3691   58.598   5.8203   38.002   8.5822 20.59618 10.36967 
1 1 1   21    4   28 o   53.066   4.3722   31.862   4.6312   34.334   6.8011   29.726   6.3238   54.975   6.1857   51.158   6.1807 3.817223 8.744333 
1 1 1   21    4   29 f   21.391   6.1645   4.5423   4.3679   8.3005   6.1671   0.7596   6.1871   24.645   9.2481   18.137   8.1535 6.507648 12.32909 
1 1 1   21    5    0 o   58.134   4.2796   34.669   4.9220   34.669   4.9220   34.669   4.9220   58.134   4.2796   58.134   4.2796 0.000000 0.000000 
1 1 1   21    5    1 o   76.940   2.6123   60.165   3.9844   59.332   6.0242   60.813   5.3123   76.388   3.9431   77.492   3.4276 -1.103935 5.224660 
1 1 1   21    5    2 o   44.073   4.0736   19.517   3.5334   24.980   5.5469   15.787   4.5837   49.138   5.6442   39.008   5.8753 10.12962 8.147129 
1 1 1   21    5    3 o   59.252   3.4862   36.297   4.0458   27.618   5.6357   45.526   5.8117   51.720   5.4483   66.785   4.3511 -15.06503 6.972494 
1 1 1   21    5    4 o   58.739   3.2548   35.037   3.7938   37.470   5.8081   33.227   5.0103   60.443   4.8046   57.036   4.3922 3.407703 6.509684 
1 1 1   21    5    5 o   25.012   5.4318   6.5034   3.0890   4.0283   4.2537   9.2652   4.4932   21.063   7.7189   28.961   7.6445 -7.898214 10.86367 
1 1 1   21    5    6 o   44.054   4.3261   21.507   3.4991   15.218   5.2691   26.469   4.6800   37.297   7.3248   50.812   4.6053 -13.51429 8.652196 
1 1 1   21    5    7 o   29.373   5.4736   9.1156   3.3367   13.577   5.1705   5.9316   4.3679   34.998   7.5999   23.748   7.8792 11.24974 10.94716 
1 1 1   21    5    8 o   38.320   4.2299   15.320   3.2333   16.910   4.7430   13.940   4.4192   40.192   5.9004   36.447   6.0625 3.745121 8.459822 
1 1 1   21    5    9 o   17.808   5.1730   1.3624   2.9703   2.7890   4.4054   0.1734   4.0220   19.521   7.6901   16.096   6.9212 3.425907 10.34607 
1 1 1   21    5   10 o   22.577   5.7174   5.0450   3.3389   2.8479   5.3888   6.4141   4.2538   20.823   8.3957   24.332   7.7631 -3.508677 11.43470 
1 1 1   21    5   11 o   21.692   5.5737   4.1545   3.3540   0.5982   5.0964   6.8715   4.4546   18.295   7.8264   25.088   7.9382 -6.793137 11.14749 
1 1 1   21    5   12 o   63.485   2.8738   40.220   3.5453   45.678   5.8823   37.107   4.4429   66.648   4.4130   60.323   3.6826 6.324860 5.747681 
1 1 1   21    5   13 o   71.686   2.6316   51.862   3.6564   55.200   6.0356   49.926   4.5956   73.312   4.1164   70.059   3.2798 3.252342 5.263242 
1 1 1   21    5   14 o   82.581   2.4166   67.999   3.8558   75.205   6.4651   64.021   4.8036   85.736   3.7703   79.425   3.0240 6.310623 4.833210 
1 1 1   21    5   15 o   79.943   3.0641   67.717   4.5014   60.560   7.8977   71.161   5.4784   76.230   5.1802   83.655   3.2744 -7.425171 6.128295 
1 1 1   21    5   16 f   39.108   4.5772   16.644   3.2498   16.286   5.6548   16.821   3.9711   38.003   7.7087   40.214   4.9376 -2.210533 9.154402 
1 1 1   21    5   17 o   24.085   6.3437   5.6415   3.7630   6.6334   7.2749   5.2792   4.3969   25.742   9.9405   22.429   7.8839 3.313116 12.68743 
1 1 1   21    5   18 o   65.082   3.4518   43.601   4.1150   46.484   7.5942   42.402   4.8960   65.992   5.7539   64.173   3.8147 1.818748 6.903555 
1 1 1   21    5   19 o   45.015   5.2887   26.283   4.0058   14.840   6.8606   32.203   4.9342   34.482   9.5997   55.548   4.4415 -21.06549 10.57737 
1 1 1   21    5   20 o   57.654   4.6347   34.297   4.2604   40.476   9.7644   32.845   4.7349   59.138   8.2557   56.170   4.2148 2.967724 9.269347 
1 1 1   21    5   21 f   25.817   6.4587   1.1008   3.9328   19.396   9.0690  -3.1366   4.3646   37.864   11.202   13.771   6.4326 24.09291 12.91739 
1 1 1   21    5   22 o   21.463   6.3514   3.4357   4.1027   3.4099   8.3441   3.4439   4.7116   23.008   9.9323   19.917   7.9190 3.090977 12.70281 
1 1 1   21    5   23 o   32.151   5.7901   14.733   4.3085   3.8940   8.0861   19.030   5.0914   22.844   9.8182   41.457   6.1405 -18.61306 11.58028 
1 1 1   21    5   24 o   35.822   5.3406   15.452   3.6773   14.741   5.9172   15.899   4.6937   33.992   8.6739   37.651   6.2331 -3.659199 10.68115 
1 1 1   21    5   25 o   52.544   4.3506   31.042   4.5656   33.069   6.5124   29.083   6.4024   54.384   5.9874   50.703   6.3136 3.681396 8.701153 
1 1 1   21    5   26 o   23.346   6.3551   6.2484   4.3241   8.8254   6.0501   3.5574   6.1824   25.968   9.2359   20.724   8.7321 5.244343 12.71030 
1 1 1   21    5   27 o   35.794   6.1743   16.590   4.4362   12.806   6.0519   20.985   6.5218   30.796   9.1592   40.792   8.2823 -9.996105 12.34860 
1 1 1   21    5   28 o   15.911   5.2473  -2.7639   4.1374  -4.4847   6.0616  -1.2630   5.6613   15.294   7.2764   16.527   7.5623 -1.233580 10.49452 
1 1 1   21    5   29 o   17.269   5.4722   0.6157   3.9117   0.7090   5.4262   0.5147   5.6441   17.223   7.6919   17.315   7.7855 -0.9156609E-01 10.94435 
1 1 1   21    6    0 f   47.792   5.0023   23.886   4.6879   23.886   4.6879   23.886   4.6879   47.792   5.0023   47.792   5.0023 0.000000 0.000000 
1 1 1   21    6    1 o  108.716   2.1535  120.187   4.6265  125.209   6.1665  113.720   6.9976  111.428   2.7670  106.005   3.3006 5.422974 4.307037 
1 1 1   21    6    2 o  109.160   2.1536  120.161   4.6249  119.151   6.0108  121.627   7.2408  108.696   2.7649  109.623   3.3026 -0.9271698 4.307207 
1 1 1   21    6    3 o   61.215   2.9204   38.335   3.5539   43.067   5.0246   33.598   5.0274   65.082   3.8602   57.348   4.3833 7.734467 5.840724 
1 1 1   21    6    4 o  108.361   2.1812  118.515   4.6755  120.009   7.1796  117.415   6.1610  108.870   3.2974  107.853   2.8562 1.016563 4.362378 
1 1 1   21    6    5 o   18.382   5.3986   1.2071   3.2361   2.3645   5.0320   0.3907   4.2260   20.004   8.0933   16.760   7.1468 3.243906 10.79712 
1 1 1   21    6    6 f   20.221   5.3099   2.9869   3.1856  -1.4714   4.9205   6.2041   4.1799   16.369   7.3171   24.073   7.6969 -7.704342 10.61984 
1 1 1   21    6    7 o   82.225   2.7956   65.850   4.3089   78.163   7.8189   60.479   5.1638   87.254   4.4806   77.196   3.3446 10.05713 5.591233 
1 1 1   21    6    8 o   84.193   2.4614   72.390   4.1015   69.686   6.1970   74.498   5.4714   82.677   3.7477   85.709   3.1918 -3.031731 4.922737 
1 1 1   21    6    9 o  116.452   2.3518  137.153   5.1749  139.385   8.9473  136.031   6.3435  116.874   3.8277  116.030   2.7336 0.8448029 4.703626 
1 1 1   21    6   10 o  107.936   2.5562  119.988   4.7901  115.705   9.4252  121.479   5.5620  106.137   4.4401  109.734   2.5343 -3.596535 5.112461 
1 1 1   21    6   11 o   80.658   3.0048   66.308   4.4603   67.734   8.1021   65.688   5.3428   80.888   5.0082   80.427   3.3215 0.4608612 6.009552 
1 1 1   21    6   12 o   65.433   3.4587   44.511   4.0192   44.046   7.6661   44.687   4.7199   64.657   5.9283   66.210   3.5644 -1.552628 6.917301 
1 1 1   21    6   13 o   64.425   3.4039   43.383   3.8742   42.361   7.4215   43.766   4.5422   63.334   5.8590   65.516   3.4665 -2.181774 6.807702 
1 1 1   21    6   14 o   49.327   4.4079   25.363   3.9941   27.094   7.3270   24.631   4.7643   49.948   7.3347   48.707   4.8908 1.241070 8.815706 
1 1 1   21    6   15 o   51.613   3.6014   26.933   3.6300   31.448   5.9563   24.265   4.5786   54.815   5.4331   48.412   4.7288 6.403221 7.202828 
1 1 1   21    6   16 f   66.120   3.1470   42.322   3.8039   52.509   7.2842   38.502   4.4605   70.879   5.1384   61.361   3.6346 9.518806 6.293970 
1 1 1   21    6   17 o   33.832   5.0703   14.506   3.5013   5.5022   5.5192   20.570   4.5294   23.401   8.7552   44.263   5.1165 -20.86181 10.14064 
1 1 1   21    6   18 o   29.055   6.0134   9.0183   3.9432   15.803   6.2258   4.4735   5.0956   36.376   8.6686   21.735   8.3367 14.64070 12.02689 
1 1 1   21    6   19 o   20.799   5.8778   2.3265   3.5576   7.2996   6.3382   0.0391   4.2985   25.488   9.4128   16.109   7.0422 9.378809 11.75555 
1 1 1   21    6   20 o   32.575   6.6092   12.564   3.9970   14.214   8.7247   12.125   4.4966   32.697   11.136   32.453   7.1219 0.2436028 13.21837 
1 1 1   21    6   21 o   14.617   6.6083   0.0000   0.0000  ?   ?   -1.2943   4.1221  ?   ?    14.617   6.6083      ?      ? 
1 1 1   21    6   22 o   55.036   4.7692   33.216   4.2518   35.025   9.2375   32.730   4.7893   54.203   8.5212   55.868   4.2863 -1.665321 9.538500 
1 1 1   21    6   23 o   22.783   6.5413   2.0687   4.0999   12.529   8.6893  -0.9268   4.6500   29.957   11.027   15.609   7.0398 14.34801 13.08256 
1 1 1   21    6   24 o   20.301   6.2751   2.1053   4.0827   4.2004   8.8083   1.5320   4.6076   23.106   10.091   17.496   7.4617 5.609816 12.55016 
1 1 1   21    6   25 o   37.840   5.2683   18.354   3.7232   12.699   6.0071   21.882   4.7444   30.938   9.1054   44.741   5.3020 -13.80334 10.53654 
1 1 1   21    6   26 o   21.991   6.1468   5.0502   4.0933   7.3938   5.8129   2.7451   5.7649   24.309   9.0069   19.674   8.3671 4.634909 12.29358 
1 1 1   21    6   27 o   32.388   6.1814   13.849   4.2330   17.921   6.0644   9.9796   5.9112   37.555   8.2959   27.222   9.1660 10.33272 12.36271 
1 1 1   21    6   28 o   25.211   6.2681   7.7127   4.2702   2.9059   5.9350   12.872   6.1487   19.785   8.4542   30.638   9.2566 -10.85300 12.53625 
1 1 1   21    6   29 o   43.176   5.4055   23.643   4.5662   24.876   6.4771   22.424   6.4382   44.904   7.2121   41.449   8.0538 3.454845 10.81103 
1 1 1   21    7    0 o   24.746   10.777   9.2026   5.4890   9.2026   5.4890   9.2026   5.4890   24.746   10.777   24.746   10.777 0.000000 0.000000 
1 1 1   21    7    1 o  100.900   2.2472  102.329   4.4796  107.114   6.9617   98.948   5.8520  102.822   3.3853   98.978   2.9562 3.844261 4.494372 
1 1 1   21    7    2 o   75.394   2.4411   57.756   3.6700   62.500   5.1728   52.947   5.2076   78.565   3.2921   72.222   3.6052 6.342567 4.882162 
1 1 1   21    7    3 o   29.363   5.2302   9.4508   3.2084   5.6511   4.4714   13.483   4.6064   23.460   7.9720   35.266   6.7726 -11.80579 10.46045 
1 1 1   21    7    4 o  105.691   2.0009  112.863   4.2250  111.192   6.0891  114.414   5.8673  104.909   2.9021  106.472   2.7553 -1.562675 4.001729 
1 1 1   21    7    5 o   54.018   3.1264   30.199   3.3421   26.665   4.8821   33.316   4.5847   50.898   4.7960   57.138   4.0120 -6.240036 6.252848 
1 1 1   21    7    6 o   41.546   3.8260   18.010   3.1643   16.650   4.5702   19.261   4.3855   39.942   5.7211   43.150   5.0817 -3.208454 7.652082 
1 1 1   21    7    7 o   71.391   2.6240   51.928   3.7451   52.333   5.3806   51.548   5.2160   71.645   3.7551   71.138   3.6661 0.5069275 5.247953 
1 1 1   21    7    8 o   58.140   2.9787   33.695   3.3844   39.058   5.5383   30.499   4.2756   61.634   4.4929   54.645   3.9121 6.989399 5.957416 
1 1 1   21    7    9 o   84.100   2.3996   71.090   3.9031   74.826   6.4635   68.946   4.8967   85.666   3.7725   82.535   2.9664 3.130692 4.799141 
1 1 1   21    7   10 o   45.886   3.7696   20.077   3.3134   30.099   5.7034   14.972   4.0708   53.827   5.2979   37.945   5.3641 15.88214 7.539274 
1 1 1   21    7   11 o  100.694   2.4476  103.164   4.9288  104.719   7.0230  101.656   6.9191  101.441   3.4616   99.946   3.4614 1.494476 4.895298 
1 1 1   21    7   12 o   74.306   2.7173   56.372   4.0258   58.345   5.9696   54.726   5.4522   75.444   3.9564   73.168   3.7258 2.275459 5.434581 
1 1 1   21    7   13 o   55.847   3.4689   32.421   3.8727   31.900   5.5302   32.922   5.4250   55.368   4.9941   56.325   4.8157 -0.9576950 6.937739 
1 1 1   21    7   14 o   62.787   3.1979   40.659   4.0120   39.995   5.5372   41.393   5.8210   62.281   4.4453   63.293   4.5984 -1.011887 6.395817 
1 1 1   21    7   15 o   29.568   5.8193   10.626   3.7340   5.9300   6.2790   13.195   4.6446   24.660   9.3135   34.476   6.9798 -9.815758 11.63869 
1 1 1   21    7   16 o   15.219   4.9748  -3.9898   3.3563   0.1630   5.7663  -6.1175   4.1275   18.669   8.1589   11.768   5.6946 6.901132 9.949694 
1 1 1   21    7   17 o   52.928   4.2106   30.293   4.3738   27.992   6.6867   32.013   5.7824   50.764   6.5860   55.092   5.2479 -4.328178 8.421197 
1 1 1   21    7   18 o   18.731   5.3413   0.3148   3.7380  -8.1738   5.8731   6.0950   4.8464   13.937   6.7541   23.525   8.2764 -9.587516 10.68254 
1 1 1   21    7   19 o   54.231   3.9603   31.047   4.2396   34.501   6.6648   28.698   5.4947   56.530   5.8949   51.932   5.2903 4.598816 7.920658 
1 1 1   21    7   20 o   31.761   6.4977   13.148   4.2424   9.5770   8.6417   14.282   4.8696   28.247   10.850   35.275   7.1518 -7.027105 12.99532 
1 1 1   21    7   21 o   20.454   5.9548   2.5319   4.3054  -7.8078   8.5872   6.0038   4.9761   17.680   8.4777   23.229   8.3646 -5.548727 11.90960 
1 1 1   21    7   22 o   35.894   5.7958   18.562   3.8561   9.0353   8.1521   21.308   4.3767   27.067   10.508   44.722   4.8933 -17.65469 11.59167 
1 1 1   21    7   23 o   29.646   6.7637   11.014   4.0869   12.626   8.8478   10.577   4.6080   29.857   11.102   29.434   7.7287 0.4228783 13.52745 
1 1 1   21    7   24 f   21.182   6.4168   0.9794   4.1606   10.118   8.7719  -1.6732   4.7260   27.288   10.819   15.076   6.9028 12.21169 12.83360 
1 1 1   21    7   25 o   39.007   6.3105   22.136   4.4736   14.567   9.3062   24.410   5.1017   30.853   11.403   47.162   5.4088 -16.30894 12.62106 
1 1 1   21    7   26 o   20.270   5.7570   4.0321   3.5042   3.6202   5.8079   4.2679   4.3942   20.447   8.5311   20.093   7.7326 0.3545704 11.51403 
1 1 1   21    7   27 o   49.125   4.4826   27.517   4.3933   25.101   6.0904   30.138   6.3434   46.704   6.5203   51.546   6.1531 -4.842506 8.965178 
1 1 1   21    7   28 o   26.957   6.3515   9.4083   4.3466   4.5343   6.0132   14.742   6.2901   21.152   8.7435   32.762   9.2151 -11.61056 12.70301 
1 1 1   21    7   29 f   18.053   5.7260   0.2209   4.4682  -4.4200   6.1672   5.3487   6.4826   14.937   7.1679   21.168   8.9314 -6.230283 11.45198 
1 1 1   21    8    0 o   13.214   8.3178   1.3000   4.5135   1.3000   4.5135   1.3000   4.5135   13.214   8.3178   13.214   8.3178 0.000000 0.000000 
1 1 1   21    8    1 o  133.445   1.8546  179.300   4.9457  186.850   7.1722  172.455   6.8290  136.114   2.6346  130.775   2.6110 5.338470 3.709236 
1 1 1   21    8    2 o   38.113   4.7274   14.943   3.4656   19.391   5.5606   12.117   4.4316   42.927   6.4768   33.298   6.8879 9.629131 9.454755 
1 1 1   21    8    3 o  120.407   1.8785  146.270   4.5232  147.208   6.4508  145.363   6.3442  120.781   2.6705  120.033   2.6427 0.7477875 3.757013 
1 1 1   21    8    4 o   22.693   4.8285   4.3260   2.9555  -1.6828   4.1854   10.302   4.1739   14.804   6.6778   30.581   6.9760 -15.77697 9.657020 
1 1 1   21    8    5 o   38.266   4.3827   15.672   3.2184   12.300   4.4767   19.278   4.6302   33.462   6.9236   43.069   5.3754 -9.606476 8.765347 
1 1 1   21    8    6 o   58.069   2.9507   34.534   3.4096   30.155   4.7460   39.205   4.9014   54.196   4.3786   61.943   3.9564 -7.747330 5.901303 
1 1 1   21    8    7 o  105.484   2.0047  112.540   4.2279  113.557   5.9176  111.479   6.0426  105.989   2.7916  104.979   2.8780 1.009460 4.009481 
1 1 1   21    8    8 o   94.559   2.7012   90.600   4.8578   93.213   8.3089   89.243   5.9877   95.306   4.3590   93.812   3.1913 1.494270 5.402394 
1 1 1   21    8    9 o  122.686   2.0507  152.229   5.0207  152.808   7.3544  151.724   6.8710  122.859   2.9930  122.513   2.8042 0.3451996 4.101427 
1 1 1   21    8   10 o   74.311   2.7655   56.419   4.0825   56.661   6.1419   56.226   5.4643   74.361   4.1298   74.260   3.6791 0.1010056 5.530922 
1 1 1   21    8   11 o   70.414   2.6320   51.169   3.4948   49.057   5.9704   52.271   4.3104   69.035   4.3242   71.793   3.0020 -2.757599 5.264048 
1 1 1   21    8   12 o   32.335   5.5277   11.695   3.5443   14.555   5.3417   9.4462   4.7374   35.894   7.6658   28.776   7.9660 7.118431 11.05539 
1 1 1   21    8   13 o   82.351   2.5682   70.469   4.1396   61.604   6.2804   77.279   5.5046   77.483   4.0528   87.220   3.1556 -9.737488 5.136393 
1 1 1   21    8   14 o   57.849   3.1034   34.282   3.4368   35.198   5.7886   33.783   4.2710   58.199   4.9731   57.498   3.7141 0.7010002 6.206894 
1 1 1   21    8   15 o   61.163   3.3095   40.281   3.5976   35.349   6.6240   42.345   4.2846   57.857   5.7244   64.468   3.3230 -6.610149 6.619005 
1 1 1   21    8   16 o   18.481   5.5018   1.5714   3.3491   0.2666   5.8602   2.2043   4.0813   18.815   8.2239   18.146   7.3107 0.6687870 11.00356 
1 1 1   21    8   17 o   21.376   5.9623   3.1922   3.4511   6.7253   6.5111   1.8117   4.0698   25.151   9.4884   17.601   7.2226 7.549789 11.92462 
1 1 1   21    8   18 o   46.081   4.3624   23.297   3.6901   22.249   6.5561   23.783   4.4645   44.550   7.3581   47.612   4.6884 -3.061470 8.724825 
1 1 1   21    8   19 o   20.719   5.8069   3.7349   3.5839   1.5379   6.1354   4.8729   4.4156   19.846   8.5416   21.592   7.8691 -1.745293 11.61384 
1 1 1   21    8   20 o   50.654   5.4579   28.773   4.1783   30.493   9.4696   28.358   4.6561   49.279   9.9566   52.029   4.4745 -2.749523 10.91587 
1 1 1   21    8   21 o   52.551   5.5285   33.547   4.7145   28.673   9.1539   35.307   5.5000   47.345   9.9794   57.758   4.7612 -10.41367 11.05700 
1 1 1   21    8   22 o   36.520   6.2814   14.239   3.6037   21.595   8.9988   12.834   3.9328   39.295   11.012   33.745   6.0462 5.550579 12.56287 
1 1 1   21    8   23 o   35.406   6.9439   17.484   5.0630   15.077   8.9283   18.625   6.1469   31.938   11.234   38.875   8.1655 -6.936308 13.88787 
1 1 1   21    8   24 o   30.818   6.6724   13.135   4.5403   10.991   7.6857   14.284   5.6272   28.108   10.368   33.527   8.4013 -5.418190 13.34475 
1 1 1   21    8   25 o   29.477   6.8312   12.679   5.1498   5.7096   9.0748   15.990   6.2544   23.977   10.354   34.976   8.9132 -10.99945 13.66233 
1 1 1   21    8   26 o   17.893   5.8607  -0.9033   4.0751   0.2417   9.0034  -1.1984   4.5700   20.715   9.5029   15.070   6.8618 5.645379 11.72131 
1 1 1   21    8   27 o   22.891   5.9161   5.9259   3.4922   8.8933   5.6275   4.0675   4.4535   25.956   8.9388   19.825   7.7524 6.130560 11.83222 
1 1 1   21    8   28 o   26.085   6.7239   9.8108   4.9994   13.056   6.2355   3.9707   8.3653   30.348   9.3527   21.823   9.6627 8.525143 13.44774 
1 1 1   21    9    0 o   12.957   8.1903   1.1654   4.4267   1.1654   4.4267   1.1654   4.4267   12.957   8.1903   12.957   8.1903 0.000000 0.000000 
1 1 1   21    9    1 o  122.603   1.8852  151.775   4.6214  148.897   6.5608  154.610   6.5109  121.434   2.7014  123.772   2.6302 -2.338562 3.770337 
1 1 1   21    9    2 o   19.425   5.3417   2.8842   2.9844   2.4943   4.2838   3.2518   4.1600   19.043   7.5573   19.808   7.5514 -0.7650986 10.68348 
1 1 1   21    9    3 f  123.507   1.8751  153.792   4.6258  158.059   6.7500  150.014   6.3518  125.099   2.6979  121.915   2.6050 3.184578 3.750276 
1 1 1   21    9    4 o   29.309   5.5502   9.2444   3.3270   12.602   5.2137   6.9382   4.3211   33.471   7.9050   25.148   7.7929 8.322813 11.10037 
1 1 1   21    9    5 o   21.809   5.3572   4.6327   2.9624   2.5313   4.2498   6.6188   4.1316   19.014   7.5331   24.604   7.6192 -5.590498 10.71447 
1 1 1   21    9    6 o   38.762   4.6536   15.923   3.5154   14.397   4.6586   17.942   5.3574   36.359   6.6540   41.164   6.5074 -4.804703 9.307106 
1 1 1   21    9    7 o   92.085   2.2214   86.296   4.0728   91.150   5.6110   80.891   5.9212   94.904   2.9561   89.266   3.3166 5.637390 4.442810 
1 1 1   21    9    8 o   25.297   5.4216   7.3009   3.1835   3.1652   5.3132   9.6172   3.9763   21.066   8.3987   29.528   6.8584 -8.462267 10.84328 
1 1 1   21    9    9 o  101.369   2.5675  105.655   4.5549  102.706   8.8717  106.711   5.3080   99.931   4.4389  102.807   2.5815 -2.876396 5.134987 
1 1 1   21    9   10 o   38.627   4.6387   16.677   3.2226   14.568   5.5507   17.749   3.9579   35.853   7.9511   41.401   4.7800 -5.548046 9.277332 
1 1 1   21    9   11 o   45.803   3.8675   21.912   3.4630   22.450   5.5311   21.566   4.4411   46.043   6.0064   45.563   4.8736 0.4798050 7.734915 
1 1 1   21    9   12 o   64.519   3.0834   43.139   3.9533   39.798   5.7673   46.100   5.4297   62.018   4.6497   67.020   4.0508 -5.001740 6.166746 
1 1 1   21    9   13 o   46.499   3.8449   23.029   3.4884   20.256   5.3402   25.093   4.6073   43.744   6.1039   49.254   4.6771 -5.509037 7.689774 
1 1 1   21    9   14 o   56.047   3.8368   34.193   3.8555   29.816   6.9712   36.122   4.6277   52.734   6.6099   59.361   3.8979 -6.627655 7.673600 
1 1 1   21    9   15 f   64.300   3.3143   45.264   3.9939   34.581   6.3772   52.158   5.1229   57.210   5.5735   71.389   3.5880 -14.17837 6.628562 
1 1 1   21    9   16 o   58.474   3.6799   34.080   4.1747   48.424   6.8116   25.450   5.2832   67.901   5.0158   49.046   5.3859 18.85501 7.359771 
1 1 1   21    9   17 o   38.678   5.2322   16.649   3.8345   19.780   6.1445   14.652   4.9075   41.443   7.7013   35.913   7.0846 5.529465 10.46432 
1 1 1   21    9   18 o   62.275   3.6669   42.366   4.3845   35.475   6.8539   47.139   5.7044   57.261   5.9848   67.289   4.2387 -10.02784 7.333790 
1 1 1   21    9   19 o   25.356   6.1750   7.4974   3.7475   6.8727   6.1533   7.8658   4.7248   24.874   9.2568   25.839   8.1753 -0.9648590 12.35003 
1 1 1   21    9   20 o   60.846   3.5776   39.503   4.2525   38.513   6.7091   40.169   5.4979   59.793   5.6103   61.899   4.4410 -2.105572 7.155266 
1 1 1   21    9   21 f   51.293   6.0222   37.488   4.2346   22.092   9.5713   41.236   4.7218   39.545   11.447   63.040   3.7451 -23.49513 12.04430 
1 1 1   21    9   22 o   18.667   5.7608   1.6948   3.5764  -2.2904   8.3120   2.6003   3.9619   19.368   8.9811   17.965   7.2172 1.403440 11.52162 
1 1 1   21    9   23 o   19.061   5.8794   1.7889   4.0577  -3.1401   8.3368   3.3190   4.6450   18.781   8.8026   19.342   7.7963 -0.5608253 11.75871 
1 1 1   21    9   24 f   22.408   6.5354   4.5001   3.8753   7.4800   9.1446   3.8477   4.2786   25.243   10.627   19.573   7.6099 5.669910 13.07083 
1 1 1   21    9   25 o   31.816   7.5252   0.0000   0.0000  ?   ?    12.421   4.7193  ?   ?    31.816   7.5252      ?      ? 
1 1 1   21    9   26 o   15.252   5.2789  -7.2512   4.7088 -11.1565   9.3581  -5.9271   5.4489   16.744   8.2122   13.759   6.6352 2.985025 10.55775 
1 1 1   21    9   27 o   22.420   6.7884   4.4777   5.0855   7.0870   9.1117   3.2972   6.1288   24.558   10.484   20.283   8.6266 4.275286 13.57682 
1 1 1   21    9   28 o   22.672   6.2190   6.1688   4.1433   3.1998   5.5674   9.8542   6.2030   19.267   8.2092   26.077   9.3442 -6.810125 12.43800 
1 1 1   21   10    0 o   14.043   8.4296   2.4085   4.1561   2.4085   4.1561   2.4085   4.1561   14.043   8.4296   14.043   8.4296 0.000000 0.000000 
1 1 1   21   10    1 o   48.717   3.3417   24.505   3.2420   21.785   4.5502   27.309   4.6205   45.894   4.9573   51.540   4.4824 -5.646152 6.683316 
1 1 1   21   10    2 o   25.592   5.2324   7.0597   2.9681   10.077   4.2660   4.2282   4.1323   30.122   7.1740   21.062   7.6188 9.060261 10.46481 
1 1 1   21   10    3 o   42.276   3.8980   18.766   3.2298   23.294   4.6232   14.450   4.5141   47.485   4.8681   37.066   6.0892 10.41950 7.795936 
1 1 1   21   10    4 o   23.257   5.3016   5.0156   3.2860   9.7911   4.4955  -0.4635   4.8153   29.582   7.5674   16.931   7.4272 12.65103 10.60319 
1 1 1   21   10    5 o   33.464   5.2855   12.473   3.4329   12.543   4.5961   12.384   5.1630   33.736   7.0418   33.192   7.8840 0.5438004 10.57093 
1 1 1   21   10    6 o   18.350   5.3462   1.6691   3.1194   1.2076   5.0178   1.9599   3.9825   18.734   7.8789   17.966   7.2283 0.7684174 10.69234 
1 1 1   21   10    7 o   33.367   5.1659   11.779   3.2461   14.788   5.4965   10.168   4.0224   36.350   7.7859   30.383   6.7917 5.967087 10.33189 
1 1 1   21   10    8 o   47.371   3.6278   23.541   3.3025   22.381   5.3978   24.234   4.1751   46.167   5.8460   48.576   4.2975 -2.408794 7.255607 
1 1 1   21   10    9 o   88.506   2.6750   75.343   4.2812   91.446   8.3282   69.559   4.9912   94.198   4.4206   82.815   3.0134 11.38219 5.349993 
1 1 1   21   10   10 o   44.614   4.4651   20.999   3.9651   18.832   5.3195   23.708   5.9479   42.043   6.3262   47.184   6.3030 -5.140156 8.930204 
1 1 1   21   10   11 o  101.316   2.4196  104.593   4.9025  105.364   6.9040  103.809   6.9626  101.708   3.3941  100.924   3.4494 0.7835236 4.839240 
1 1 1   21   10   12 o   28.100   5.7796   9.0742   3.7044   12.613   4.9685   4.6449   5.5587   33.456   7.5970   22.744   8.7121 10.71138 11.55925 
1 1 1   21   10   13 o   93.760   2.4509   89.789   4.5865   84.317   6.5393   95.086   6.4345   90.874   3.5980   96.646   3.3289 -5.772148 4.901765 
1 1 1   21   10   14 o   14.191   4.7362  -4.1557   3.3781  -6.4986   5.8101  -2.9592   4.1521   14.720   7.0378   13.662   6.3400 1.057575 9.472397 
1 1 1   21   10   15 o   52.941   3.8050   30.440   3.7142   27.154   6.4435   32.076   4.5453   50.138   6.4257   55.743   4.0770 -5.604866 7.610025 
1 1 1   21   10   16 o   32.415   5.5248   12.625   3.4454   10.746   5.9118   13.592   4.2399   29.810   9.0905   35.019   6.2814 -5.209122 11.04960 
1 1 1   21   10   17 o   26.014   5.8251   7.8605   3.2709   7.8175   5.8402   7.8801   3.9482   25.931   9.0890   26.096   7.2880 -0.1653366 11.65014 
1 1 1   21   10   18 o   64.427   3.2915   43.064   4.0178   45.268   6.9432   41.954   4.9264   65.175   5.3265   63.679   3.8682 1.496590 6.582907 
1 1 1   21   10   19 f   59.490   3.4697   38.678   3.8183   33.590   6.5283   41.324   4.7074   55.728   5.8572   63.251   3.7212 -7.522827 6.939354 
1 1 1   21   10   20 o   33.484   5.6422   13.366   3.5491   13.555   6.2849   13.278   4.3003   32.760   9.2103   34.208   6.5198 -1.448242 11.28441 
1 1 1   21   10   21 o   38.279   5.9557   20.323   3.8114   13.302   8.5063   22.086   4.2634   30.939   10.957   45.619   4.6728 -14.68063 11.91145 
1 1 1   21   10   22 o   33.466   6.6355   15.132   4.3905   13.506   8.8615   15.661   5.0545   30.551   11.146   36.381   7.2027 -5.830811 13.27106 
1 1 1   21   10   23 o   21.963   6.3055   4.5076   4.7291  -3.0280   8.5266   7.8555   5.6833   18.962   8.8903   24.964   8.9443 -6.001862 12.61100 
1 1 1   21   10   24 o   33.461   7.7184   17.097   6.3450   11.258   9.6242   21.586   8.4386   28.008   11.250   38.913   10.570 -10.90480 15.43680 
1 1 1   21   10   25 o   22.683   6.9282   4.5956   5.7654   2.4793   9.1829   5.9726   7.4072   22.017   9.9134   23.350   9.6812 -1.332588 13.85648 
1 1 1   21   10   26 o   25.895   7.4557   8.9327   6.0170   9.2203   9.3221   8.7274   7.8777   26.158   10.854   25.632   10.224 0.5260811 14.91141 
1 1 1   21   10   27 o   25.900   6.6603   9.5153   4.6786   4.5515   9.0990   11.299   5.4550   22.768   10.080   29.032   8.7082 -6.263868 13.32064 
1 1 1   21   10   28 o   27.364   7.2056   9.2732   4.6991   21.206   9.6348   5.5487   5.3827   33.665   11.686   21.064   8.4330 12.60182 14.41117 
1 1 1   21   11    0 o   99.742   2.8843  100.304   5.7432  100.304   5.7432  100.304   5.7432   99.742   2.8843   99.742   2.8843 0.000000 0.000000 
1 1 1   21   11    1 o   46.353   3.5165   22.384   3.2281   20.705   4.7924   23.778   4.3675   44.623   5.3699   48.083   4.5416 -3.460320 7.032906 
1 1 1   21   11    2 o  100.867   2.0023  102.979   4.0345   98.430   5.7489  107.394   5.6633   98.637   2.9142  103.097   2.7466 -4.460083 4.004510 
1 1 1   21   11    3 o   33.172   5.1475   12.087   3.2764   11.588   4.2485   12.819   5.1465   32.507   6.7590   33.836   7.7654 -1.328442 10.29494 
1 1 1   21   11    4 o  109.161   2.1829  120.397   4.6707  119.091   6.0202  122.372   7.4028  108.556   2.7729  109.766   3.3721 -1.210289 4.365729 
1 1 1   21   11    5 o   34.671   4.4721   12.753   3.0228   15.098   4.5026   10.829   4.0787   37.936   5.9345   31.407   6.6920 6.528996 8.944288 
1 1 1   21   11    6 o   78.320   2.1720   61.782   3.3766   65.256   5.1530   59.168   4.4700   80.188   3.2131   76.452   2.9234 3.735535 4.343957 
1 1 1   21   11    7 o   17.503   5.1519   0.1260   3.0188   3.8960   4.9471  -2.1108   3.8106   21.356   8.2077   13.651   6.2291 7.704985 10.30381 
1 1 1   21   11    8 o   22.358   5.7468   4.8357   3.3378   6.0006   4.9105   3.8353   4.5507   23.884   8.3379   20.832   7.9108 3.052477 11.49352 
1 1 1   21   11    9 o   23.086   5.5412   4.0942   3.6175  -1.8812   5.0486   10.399   5.1860   16.118   7.2988   30.054   8.3395 -13.93610 11.08246 
1 1 1   21   11   10 o   51.595   4.9405   31.746   4.3531   21.062   7.2620   37.738   5.4385   42.734   8.7979   60.457   4.4979 -17.72268 9.881006 
1 1 1   21   11   11 o   65.239   2.9101   44.351   3.7042   40.212   5.7477   47.292   4.8444   62.382   4.6069   68.096   3.5570 -5.714245 5.820289 
1 1 1   21   11   12 o   47.659   3.8612   23.953   3.6542   21.851   5.3185   25.833   5.0293   45.507   5.8436   49.811   5.0484 -4.304012 7.722318 
1 1 1   21   11   13 o   73.730   2.8908   56.200   4.0320   55.120   6.8809   56.765   4.9758   72.838   4.7234   74.622   3.3340 -1.784431 5.781540 
1 1 1   21   11   14 o   21.080   5.6100   4.2293   3.2449   1.8094   5.6376   5.4282   3.9681   19.777   8.3361   22.383   7.5099 -2.605461 11.22003 
1 1 1   21   11   15 o   38.155   4.8322   14.651   3.4528   21.942   6.1386   11.277   4.1760   44.716   6.8640   31.595   6.8034 13.12121 9.664375 
1 1 1   21   11   16 o   18.391   5.4297  -2.7968   3.7667   6.9209   6.0135  -9.0714   4.8321   24.990   9.1758   11.792   5.8080 13.19876 10.85948 
1 1 1   21   11   17 o   36.015   5.1788   14.998   3.4284   14.131   6.0185   15.415   4.1713   34.064   8.7808   37.966   5.4935 -3.901733 10.35765 
1 1 1   21   11   18 o   24.219   5.8595   6.7688   3.3814   5.5768   5.8108   7.3792   4.1579   23.269   8.9091   25.169   7.6135 -1.900564 11.71910 
1 1 1   21   11   19 o   15.345   4.9798  -1.7863   3.3255  -3.7208   5.8793  -0.8762   4.0326   15.917   7.4470   14.772   6.6133 1.144730 9.959577 
1 1 1   21   11   20 o   19.806   5.6516   3.2382   3.2380   3.3678   5.9762   3.1844   3.8525   20.933   8.6887   18.679   7.2296 2.254032 11.30312 
1 1 1   21   11   21 o   41.307   6.0979   18.840   3.7155   24.858   9.5041   17.754   4.0367   41.928   11.141   40.686   4.9608 1.241608 12.19577 
1 1 1   21   11   22 o   20.777   5.9501   4.0464   3.9763  -4.1035   8.7532   6.1655   4.4634   18.787   8.8558   22.767   7.9491 -3.980265 11.90013 
1 1 1   21   11   23 o   18.977   5.7810   1.7169   4.1559  -7.0792   8.4744   4.5022   4.7687   17.264   8.3128   20.690   8.0360 -3.426149 11.56201 
1 1 1   21   11   24 o   24.714   6.8423   7.1088   4.4369   9.0878   9.0181   6.4768   5.0963   26.281   10.762   23.147   8.4522 3.133780 13.68458 
1 1 1   21   11   25 f   24.877   6.6490   0.8298   4.4968   20.461   9.4287  -4.9499   5.1161   36.044   11.564   13.710   6.5665 22.33430 13.29798 
1 1 1   21   11   26 f   21.753   6.6227   3.8456   4.6003   5.9372   9.4115   3.1890   5.2731   23.974   10.451   19.532   8.1377 4.441788 13.24549 
1 1 1   21   11   27 o   13.496   6.1348   0.0000   0.0000  ?   ?   -0.9364   3.6188  ?   ?    13.496   6.1348      ?      ? 
1 1 1   21   12    0 o   18.550   9.4360   5.4051   4.3438   5.4051   4.3438   5.4051   4.3438   18.550   9.4360   18.550   9.4360 0.000000 0.000000 
1 1 1   21   12    1 o   49.961   3.2193   25.695   3.2102   23.668   4.5092   27.779   4.5713   47.914   4.7056   52.008   4.3948 -4.094292 6.438668 
1 1 1   21   12    2 o   24.407   5.4400   6.3799   3.1756   9.1807   4.2896   2.9837   4.7236   28.674   7.4236   20.141   7.9538 8.533190 10.87990 
1 1 1   21   12    3 o   95.135   2.2206   90.982   4.1461   87.796   5.3299   95.865   6.5979   93.156   2.8607   97.113   3.3970 -3.956848 4.441107 
1 1 1   21   12    4 o   14.745   4.6978  -1.6131   2.9334  -2.0259   4.1520  -1.2017   4.1450   14.426   6.5612   15.064   6.7252 -0.6373262 9.395657 
1 1 1   21   12    5 o   78.635   2.3421   63.045   3.6682   56.721   5.1996   69.311   5.1758   74.629   3.4836   82.640   3.1315 -8.011459 4.684242 
1 1 1   21   12    6 o   82.126   2.4934   68.640   4.0630   69.826   6.1660   67.730   5.4015   82.658   3.7298   81.595   3.3100 1.062973 4.986735 
1 1 1   21   12    7 o   35.639   5.2887   14.250   3.6411   14.586   5.3700   13.964   4.9537   35.922   7.6971   35.355   7.2551 0.5675545 10.57745 
1 1 1   21   12    8 o   57.325   3.5418   34.254   4.0466   30.937   5.7004   37.624   5.7452   54.418   5.2376   60.232   4.7692 -5.814301 7.083659 
1 1 1   21   12    9 o   52.061   3.6200   29.140   3.6114   24.210   5.6723   32.501   4.6831   47.884   5.9230   56.238   4.1636 -8.354412 7.239997 
1 1 1   21   12   10 o   36.883   5.5259   14.160   3.5794   18.263   7.0265   12.723   4.1596   39.614   9.0613   34.153   6.3274 5.460693 11.05185 
1 1 1   21   12   11 f   40.426   4.3447   18.300   3.2523   13.557   4.9230   21.973   4.3322   34.796   7.3066   46.056   4.7032 -11.25970 8.689447 
1 1 1   21   12   12 o   19.374   5.2678   3.0705   2.9723   0.5409   4.8345   4.6078   3.7687   17.638   7.5864   21.111   7.3107 -3.472954 10.53564 
1 1 1   21   12   13 o   29.948   5.8420   10.068   3.4905   12.183   5.9022   8.9308   4.3287   31.993   8.9031   27.903   7.5666 4.089720 11.68407 
1 1 1   21   12   14 o   39.903   4.9609   16.538   3.7404   22.365   6.4866   13.635   4.5782   44.959   7.2139   34.848   6.8119 10.11135 9.921794 
1 1 1   21   12   15 o   38.786   4.6396   15.179   3.3693   22.308   5.9516   11.817   4.0873   45.133   6.5934   32.440   6.5292 12.69329 9.279217 
1 1 1   21   12   16 f   95.256   2.4874   92.899   4.4649   94.537   7.7533   92.087   5.4614   95.444   4.0617   95.068   2.8724 0.3760910 4.974715 
1 1 1   21   12   17 o   44.307   4.2103   21.408   3.4333   20.744   6.1009   21.716   4.1535   43.103   7.0771   45.511   4.5631 -2.408134 8.420662 
1 1 1   21   12   18 o   83.245   2.7236   72.977   4.2066   68.356   7.3476   75.230   5.1307   80.678   4.5536   85.812   2.9895 -5.134239 5.447258 
1 1 1   21   12   19 o   26.102   6.1467   7.7204   3.6133   10.602   6.1839   6.2265   4.4524   28.948   9.3725   23.256   7.9550 5.691343 12.29332 
1 1 1   21   12   20 o   42.221   5.0543   21.341   3.8154   18.222   6.5345   22.955   4.6998   38.201   8.7384   46.241   5.0818 -8.039368 10.10861 
1 1 1   21   12   21 o   29.724   6.8968   9.1831   3.8410   18.320   9.1760   7.2421   4.2294   35.032   11.420   24.416   7.7358 10.61641 13.79352 
1 1 1   21   12   22 o   29.056   6.4260   10.979   3.6895   10.435   8.9191   11.091   4.0525   27.498   10.907   30.614   6.7976 -3.115879 12.85210 
1 1 1   21   12   23 o   31.114   6.9601   13.185   4.5329   13.641   9.3447   13.045   5.1836   29.998   11.352   32.229   8.0558 -2.230568 13.92025 
1 1 1   21   12   24 o   17.847   5.5293  -0.1910   4.2809 -17.3503   9.3342   4.3797   4.8175   15.203   7.5806   20.492   8.0514 -5.288631 11.05851 
1 1 1   21   12   25 o   30.105   8.3917   0.0000   0.0000  ?   ?    11.757   5.2393  ?   ?    30.105   8.3917      ?      ? 
1 1 1   21   12   26 o   23.873   9.5751   0.0000   0.0000  ?   ?    7.1048   6.9574  ?   ?    23.873   9.5751      ?      ? 
1 1 1   21   12   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   13    0 o   80.935   3.1356   66.289   5.0590   66.289   5.0590   66.289   5.0590   80.935   3.1356   80.935   3.1356 0.000000 0.000000 
1 1 1   21   13    1 o   47.003   3.8390   23.444   3.4927   24.729   4.4972   21.491   5.5444   48.941   4.5946   45.065   6.1515 3.875122 7.677987 
1 1 1   21   13    2 o   81.234   2.4344   66.885   3.8770   65.615   4.9906   68.819   6.1573   80.403   3.1035   82.064   3.7515 -1.660484 4.868841 
1 1 1   21   13    3 o   33.416   4.5955   12.243   2.9895   15.177   4.2321   9.3214   4.2234   38.037   5.5631   28.796   7.3162 9.241512 9.191051 
1 1 1   21   13    4 o   51.456   3.1719   27.296   3.2592   28.047   4.7675   26.638   4.4657   52.086   4.5765   50.826   4.3931 1.260017 6.343840 
1 1 1   21   13    5 o   13.834   4.5712  -3.8959   3.0706  -5.3696   4.0007  -1.7834   4.7900   11.929   5.7360   15.739   7.1191 -3.809932 9.142366 
1 1 1   21   13    6 o   28.647   5.8973   9.3973   3.5985   8.2932   5.0864   10.504   5.0916   27.051   8.4695   30.243   8.2086 -3.192633 11.79465 
1 1 1   21   13    7 o   28.068   5.9868   8.9070   3.6195   9.8181   5.4657   8.1954   4.8305   29.212   8.7076   26.923   8.2186 2.288494 11.97364 
1 1 1   21   13    8 o   57.343   3.1476   33.529   3.5383   35.800   5.6620   32.074   4.5324   58.770   4.8171   55.916   4.0528 2.853729 6.295261 
1 1 1   21   13    9 o   14.817   4.7662  -2.3157   3.1655  -6.2670   5.2417  -0.0474   3.9714   13.912   6.6596   15.721   6.8203 -1.808607 9.532387 
1 1 1   21   13   10 o   52.166   4.2910   29.602   3.8390   27.268   7.5274   30.422   4.4630   49.927   7.5383   54.405   4.1016 -4.478130 8.581955 
1 1 1   21   13   11 o   50.241   3.6714   26.435   3.6710   26.576   5.4697   26.320   4.9520   50.250   5.4425   50.233   4.9290 0.1721191E-01 7.342785 
1 1 1   21   13   12 o   21.095   5.6466   4.2208   3.2229   2.1002   5.8632   5.1389   3.8580   20.302   8.5266   21.888   7.4050 -1.585812 11.29320 
1 1 1   21   13   13 o   54.486   3.3680   30.914   3.6561   32.777   5.4659   29.405   4.9183   55.900   4.8890   53.072   4.6336 2.827538 6.735929 
1 1 1   21   13   14 o   30.338   5.8297   10.247   3.3793   12.948   6.2985   9.1554   4.0044   32.452   9.2515   28.224   7.0959 4.227564 11.65939 
1 1 1   21   13   15 o   43.895   4.6898   21.530   3.5850   20.966   6.6246   21.764   4.2631   42.262   8.1274   45.527   4.6820 -3.264889 9.379563 
1 1 1   21   13   16 o   26.139   6.0866   8.2215   3.6609   6.3952   6.5249   9.0605   4.4227   24.533   9.4268   27.746   7.7021 -3.213945 12.17323 
1 1 1   21   13   17 o   37.423   5.1593   14.715   3.6993   23.119   6.2195   10.114   4.6019   45.616   6.8172   29.230   7.7460 16.38674 10.31864 
1 1 1   21   13   18 o   21.067   5.4233   3.8410   3.5424  -3.3196   5.7582   8.2011   4.4933   15.926   7.4196   26.208   7.9119 -10.28247 10.84657 
1 1 1   21   13   19 o   18.171   5.4649   1.1825   3.3399   3.6631   5.6584  -0.1438   4.1375   20.861   8.5310   15.480   6.8324 5.381147 10.92977 
1 1 1   21   13   20 o   23.198   5.5861   6.3860   3.4601   1.4149   5.6966   9.2923   4.3557   18.772   8.1565   27.623   7.6347 -8.850739 11.17212 
1 1 1   21   13   21 o   22.828   6.5869   2.3782   3.7828   13.441   9.1060   0.0709   4.1586   30.123   11.251   15.533   6.8536 14.59020 13.17385 
1 1 1   21   13   22 o   15.633   4.9983  -2.0755   3.7139 -19.8286   8.3725   2.2735   4.1439   13.635   6.8610   17.630   7.2703 -3.995146 9.996531 
1 1 1   21   13   23 o   29.218   7.3237   0.0000   0.0000  ?   ?    10.424   4.2752  ?   ?    29.218   7.3237      ?      ? 
1 1 1   21   13   24 o   27.141   8.2939   0.0000   0.0000  ?   ?    9.5054   4.9177  ?   ?    27.141   8.2939      ?      ? 
1 1 1   21   13   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   13   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   14    0 o   43.726   6.0314   20.199   5.1705   20.199   5.1705   20.199   5.1705   43.726   6.0314   43.726   6.0314 0.000000 0.000000 
1 1 1   21   14    1 o   19.776   5.4756   2.6207   3.1419   1.0383   4.0560   4.9948   4.9680   16.936   7.1013   22.615   8.3366 -5.679253 10.95112 
1 1 1   21   14    2 o   94.633   2.1699   90.679   4.0993   86.953   5.5937   95.002   6.0250   92.561   3.0216   96.706   3.1151 -4.144333 4.339807 
1 1 1   21   14    3 o   48.266   3.4967   24.207   3.3727   23.860   4.6655   24.588   4.8814   47.932   4.8668   48.599   5.0221 -0.6674232 6.993344 
1 1 1   21   14    4 o   49.816   3.8787   25.533   3.6976   24.385   4.5651   27.723   6.3052   48.523   4.7040   51.109   6.1683 -2.585793 7.757312 
1 1 1   21   14    5 o   64.696   3.2308   43.704   4.1214   46.846   5.5261   39.765   6.1867   67.551   4.0903   61.841   5.0021 5.710602 6.461576 
1 1 1   21   14    6 o   50.855   3.4986   26.915   3.4726   26.572   5.5212   27.139   4.4668   50.372   5.4804   51.337   4.3504 -0.9645729 6.997228 
1 1 1   21   14    7 o   48.498   3.7264   25.536   3.4117   20.893   5.5063   28.429   4.3466   44.381   6.2035   52.616   4.1305 -8.234421 7.452785 
1 1 1   21   14    8 o   81.120   2.5922   68.427   4.0533   62.323   6.5035   72.304   5.1831   77.851   4.1769   84.389   3.0709 -6.537872 5.184315 
1 1 1   21   14    9 o   31.509   5.2387   11.045   3.2316   13.050   4.9368   9.5423   4.2747   33.982   7.4666   29.036   7.3504 4.945536 10.47749 
1 1 1   21   14   10 o   25.362   5.8338   7.2230   3.4386   5.8023   4.9724   8.5251   4.7603   23.486   8.3710   27.237   8.1277 -3.750669 11.66767 
1 1 1   21   14   11 o   21.176   5.6078   4.3612   3.3086  -0.9157   6.6158   6.1212   3.8208   18.950   8.4774   23.401   7.3433 -4.450895 11.21564 
1 1 1   21   14   12 o   46.053   4.2695   22.974   3.7296   22.193   6.2711   23.401   4.6392   44.897   6.9838   47.209   4.9135 -2.311726 8.539069 
1 1 1   21   14   13 f   50.118   3.9522   26.318   3.7600   28.536   6.5103   25.208   4.6059   51.199   6.3578   49.037   4.6964 2.162334 7.904320 
1 1 1   21   14   14 o   84.242   2.9080   73.018   4.8069   77.256   7.6540   70.258   6.1771   85.973   4.4514   82.511   3.7432 3.461517 5.816049 
1 1 1   21   14   15 o   32.498   6.9835   11.576   3.9439   16.680   10.149   10.668   4.2803   34.613   11.996   30.384   7.1540 4.228987 13.96708 
1 1 1   21   14   16 o   69.557   3.1238   51.044   4.0850   49.276   7.0114   51.952   5.0263   68.085   5.1491   71.029   3.5382 -2.944252 6.247523 
1 1 1   21   14   17 o   36.220   5.2995   14.789   3.5001   17.061   6.2729   13.762   4.2177   37.428   8.5617   35.012   6.2480 2.415913 10.59909 
1 1 1   21   14   18 o   58.025   3.5040   34.930   3.8992   39.526   6.6672   32.540   4.8070   60.407   5.5185   55.643   4.3195 4.763626 7.008027 
1 1 1   21   14   19 o   46.036   3.9763   21.781   3.3598   26.903   6.3557   19.795   3.9581   48.903   6.4983   43.170   4.5844 5.733250 7.952613 
1 1 1   21   14   20 o   34.641   5.5083   13.612   3.5151   18.280   6.3545   11.554   4.2195   38.062   8.5562   31.221   6.9395 6.841009 11.01665 
1 1 1   21   14   21 o   45.799   4.7840   0.0000   0.0000  ?   ?    22.559   4.3821  ?   ?    45.799   4.7840      ?      ? 
1 1 1   21   14   22 o   40.272   5.3304   0.0000   0.0000  ?   ?    17.767   4.2933  ?   ?    40.272   5.3304      ?      ? 
1 1 1   21   14   23 o   45.001   6.7432   0.0000   0.0000  ?   ?    23.451   6.0690  ?   ?    45.001   6.7432      ?      ? 
1 1 1   21   14   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   14   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   14   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   15    0 o   10.584   7.4411  -4.7596   5.7014  -4.7596   5.7014  -4.7596   5.7014   10.584   7.4411   10.584   7.4411 0.000000 0.000000 
1 1 1   21   15    1 o   53.427   3.3377   29.570   3.5633   30.327   4.9816   28.777   5.0990   54.174   4.5978   52.680   4.8396 1.493870 6.675429 
1 1 1   21   15    2 o   24.988   5.7646   6.6696   3.4038   9.0477   4.8829   4.4219   4.7473   28.207   8.1799   21.768   8.1248 6.438641 11.52918 
1 1 1   21   15    3 o   58.564   4.2136   34.009   4.4310   31.405   5.1487   41.442   8.7003   55.104   4.6718   62.025   7.0136 -6.920799 8.427114 
1 1 1   21   15    4 o   32.696   4.5935   11.213   2.9275   14.667   4.5882   8.8404   3.8020   37.200   6.1670   28.193   6.8095 9.006510 9.187028 
1 1 1   21   15    5 o   43.641   4.5718   22.425   3.4330   15.519   5.8259   26.099   4.2490   36.905   8.1131   50.377   4.2172 -13.47195 9.143666 
1 1 1   21   15    6 o   24.110   5.6868   5.2868   3.0573   9.6231   5.5949   3.4408   3.6505   28.882   8.8508   19.338   7.1431 9.544470 11.37366 
1 1 1   21   15    7 o   21.575   5.7882   4.2928   3.2654   3.2166   6.1733   4.7109   3.8477   21.807   8.9130   21.343   7.3873 0.4642906 11.57645 
1 1 1   21   15    8 o   48.114   3.9822   24.878   3.7226   22.348   5.8048   26.644   4.8516   45.644   6.3588   50.583   4.7957 -4.938831 7.964435 
1 1 1   21   15    9 o   19.693   5.6773   2.6203   3.4631   1.3608   5.8740   3.2914   4.2875   19.694   8.4128   19.693   7.6258 0.1205444E-02 11.35464 
1 1 1   21   15   10 o   70.825   3.1414   52.566   4.2026   50.769   7.1548   53.512   5.1929   69.429   5.1526   72.222   3.5951 -2.793106 6.282855 
1 1 1   21   15   11 o   44.487   5.9366   19.417   4.0915   29.868   9.9192   17.275   4.4914   48.714   10.481   40.259   5.5780 8.454842 11.87329 
1 1 1   21   15   12 o   42.528   4.5076   18.004   3.6444   25.938   6.5136   14.389   4.3971   48.563   6.7063   36.492   6.0248 12.07158 9.015178 
1 1 1   21   15   13 o   52.556   3.7911   29.393   3.7687   29.561   6.4514   29.306   4.6434   52.131   6.1877   52.981   4.3821 -0.8502693 7.582243 
1 1 1   21   15   14 o   26.564   5.7443   6.2396   3.7666   15.487   6.1652   0.7325   4.7577   35.727   8.6978   17.401   7.5058 18.32545 11.48862 
1 1 1   21   15   15 o   32.641   5.8038   12.644   3.6285   13.081   6.3504   12.432   4.4214   32.340   9.3122   32.942   6.9295 -0.6028404 11.60752 
1 1 1   21   15   16 o   20.813   5.7541   2.2088   3.4617   8.4676   6.1278  -0.7247   4.1952   26.456   9.3065   15.171   6.7696 11.28562 11.50821 
1 1 1   21   15   17 o   19.270   6.1951  -1.5295   3.8451   5.8125   9.3767  -3.0137   4.2159   25.073   10.667   13.467   6.3028 11.60550 12.39017 
1 1 1   21   15   18 o   40.660   6.1235   21.225   3.9983   18.882   8.9301   21.813   4.4716   36.208   11.199   45.112   4.9562 -8.903812 12.24706 
1 1 1   21   15   19 o   22.854   6.4203   4.9307   3.6358   8.1553   8.3760   4.1821   4.0358   25.776   10.436   19.931   7.4809 5.845144 12.84064 
1 1 1   21   15   20 o   31.003   6.6830   11.477   3.8813   16.337   8.6612   10.256   4.3416   33.043   11.095   28.964   7.4530 4.078686 13.36596 
1 1 1   21   15   21 o   22.488   8.1803   0.0000   0.0000  ?   ?    5.9843   4.7697  ?   ?    22.488   8.1803      ?      ? 
1 1 1   21   15   22 o   20.141   9.2574   0.0000   0.0000  ?   ?   -0.3551   8.5904  ?   ?    20.141   9.2574      ?      ? 
1 1 1   21   15   23 o   17.590   8.4720   0.0000   0.0000  ?   ?   -6.6997   8.8141  ?   ?    17.590   8.4720      ?      ? 
1 1 1   21   15   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   15   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   16    0 o   12.341   8.0497   0.2477   4.6817   0.2477   4.6817   0.2477   4.6817   12.341   8.0497   12.341   8.0497 0.000000 0.000000 
1 1 1   21   16    1 o   80.968   2.8413   66.052   4.5206   73.815   7.2346   61.079   5.7901   84.663   4.2726   77.272   3.7466 7.390533 5.682579 
1 1 1   21   16    2 o   29.090   5.7639   9.2555   3.4398   7.4230   4.3808   12.202   5.5548   25.716   7.8221   32.464   8.4679 -6.747854 11.52783 
1 1 1   21   16    3 o   41.527   3.8213   17.764   3.1451   20.901   4.8447   15.478   4.1348   44.632   5.4275   38.423   5.3807 6.208546 7.642610 
1 1 1   21   16    4 o   70.686   2.5011   51.372   3.5082   47.453   5.1627   54.734   4.7818   68.053   3.7931   73.318   3.2610 -5.265038 5.002218 
1 1 1   21   16    5 o   59.128   3.4865   37.219   3.9613   33.291   6.3485   39.723   5.0692   56.135   5.6546   62.120   4.0801 -5.984798 6.972970 
1 1 1   21   16    6 o   72.217   2.9199   53.211   4.0947   56.174   6.7114   51.455   5.1680   73.560   4.5619   70.874   3.6459 2.685310 5.839818 
1 1 1   21   16    7 o   91.994   2.5885   86.666   4.5606   87.236   7.6390   86.350   5.6849   91.898   4.1563   92.091   3.0865 -0.1937180 5.176996 
1 1 1   21   16    8 o   24.854   5.9318   5.9550   3.4194   10.568   5.9356   3.6639   4.1833   29.700   9.1193   20.007   7.5886 9.693228 11.86370 
1 1 1   21   16    9 o   24.007   5.7585   6.5364   3.3461   4.4908   5.5233   7.7225   4.2058   22.123   8.6370   25.891   7.6185 -3.767672 11.51695 
1 1 1   21   16   10 o   41.893   4.6531   19.696   3.5550   18.356   6.0207   20.413   4.4048   39.789   7.8451   43.997   5.0058 -4.207539 9.306103 
1 1 1   21   16   11 o   15.596   5.2914  -4.4739   3.6270  -4.0067   8.0964  -4.5912   4.0568   18.858   8.7904   12.333   5.8929 6.524882 10.58288 
1 1 1   21   16   12 o   54.269   3.6774   30.950   3.8240   32.486   6.4457   30.116   4.7502   54.857   5.8751   53.681   4.4244 1.175655 7.354733 
1 1 1   21   16   13 o   16.302   5.2010  -1.1063   3.3508  -0.3377   5.9596  -1.4616   4.0519   18.220   8.1012   14.383   6.5246 3.837396 10.40193 
1 1 1   21   16   14 o   30.318   6.0369   10.638   3.7593   14.221   6.1098   8.4550   4.7688   33.996   8.8870   26.640   8.1729 7.355268 12.07373 
1 1 1   21   16   15 o   34.875   6.1076   11.283   3.7335   24.367   8.1654   7.8244   4.1980   44.011   9.5448   25.738   7.6230 18.27334 12.21528 
1 1 1   21   16   16 o   25.193   6.5843   6.5832   3.7845   10.171   8.1814   5.6064   4.2687   28.134   10.630   22.252   7.7733 5.882145 13.16862 
1 1 1   21   16   17 o   23.945   6.5056   3.9845   3.8168   13.191   8.2414   1.4706   4.3065   30.712   10.794   17.177   7.2652 13.53490 13.01123 
1 1 1   21   16   18 o   36.919   6.1569   15.163   3.7606   21.792   8.4985   13.550   4.1935   39.497   10.554   34.341   6.3443 5.156467 12.31379 
1 1 1   21   16   19 o   23.475   6.5308   5.9760   3.7567   6.3322   9.4496   5.9092   4.0941   24.641   10.603   22.310   7.6282 2.330503 13.06162 
1 1 1   21   16   20 o   24.693   6.2252   7.5717   4.5846  -1.5763   8.1015   11.881   5.5606   19.192   8.8867   30.195   8.7202 -11.00358 12.45049 
1 1 1   21   16   21 o   18.223   8.6895   0.0000   0.0000  ?   ?   -4.9818   8.7091  ?   ?    18.223   8.6895      ?      ? 
1 1 1   21   16   22 o   37.610   11.430   0.0000   0.0000  ?   ?    21.916   9.3562  ?   ?    37.610   11.430      ?      ? 
1 1 1   21   16   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   16   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   17    0 o   34.218   9.2892   14.697   5.4851   14.697   5.4851   14.697   5.4851   34.218   9.2892   34.218   9.2892 0.000000 0.000000 
1 1 1   21   17    1 o   83.902   3.5507   73.510   5.8281   72.946   7.4988   74.371   9.2620   83.882   4.4699   83.921   5.5182 -0.3955841E-01 7.101469 
1 1 1   21   17    2 o   76.293   3.7610   58.089   5.5740   48.239   6.9466   75.897   9.3401   67.823   5.1211   84.763   5.5095 -16.94021 7.521994 
1 1 1   21   17    3 o   62.057   2.9685   38.859   3.6402   33.473   4.7329   46.659   5.6958   56.936   4.1564   67.179   4.2393 -10.24295 5.936946 
1 1 1   21   17    4 o   54.030   3.8639   31.489   4.0312   27.964   6.3583   33.858   5.2128   51.008   6.2327   57.052   4.5685 -6.044762 7.727734 
1 1 1   21   17    5 o   50.407   3.8545   25.088   3.7442   37.049   6.2356   18.344   4.6824   59.268   5.2605   41.546   5.6351 17.72213 7.708913 
1 1 1   21   17    6 o   33.319   5.4800   12.540   3.4868   14.254   5.7791   11.559   4.3722   34.733   8.3992   31.904   7.0409 2.829426 10.96002 
1 1 1   21   17    7 o   82.473   2.6117   70.143   4.1900   69.185   6.7246   70.752   5.3571   81.735   4.1137   83.212   3.2189 -1.477051 5.223400 
1 1 1   21   17    8 o   55.994   3.6000   32.462   3.7790   35.064   6.7058   31.252   4.5745   57.111   5.8708   54.876   4.1680 2.235718 7.199945 
1 1 1   21   17    9 o   87.632   2.6595   79.868   4.4087   77.140   7.4905   81.315   5.4532   86.019   4.3540   89.245   3.0552 -3.226303 5.319011 
1 1 1   21   17   10 o   70.668   3.6866   50.016   4.4048   59.052   9.3940   47.469   4.9870   73.480   6.3922   67.856   3.6747 5.624504 7.373204 
1 1 1   21   17   11 o   19.919   5.7136   0.1463   3.3980   8.3103   6.5921  -2.8078   3.9654   26.601   9.6227   13.237   6.1630 13.36409 11.42710 
1 1 1   21   17   12 o   29.973   5.8116   11.973   3.8272   4.4226   7.9464   14.254   4.3670   23.705   9.9397   36.241   6.0249 -12.53622 11.62314 
1 1 1   21   17   13 o   18.365   5.8145   0.2993   3.7768  -2.0484   8.3955   0.8950   4.2289   20.015   9.1794   16.716   7.1393 3.299242 11.62893 
1 1 1   21   17   14 o   57.625   5.4631   43.798   4.8299   26.721   8.9723   50.766   5.7312   45.500   10.124   69.750   4.1084 -24.24962 10.92618 
1 1 1   21   17   15 o   33.446   6.1914   14.735   3.8639   11.249   8.7665   15.576   4.3046   29.072   10.998   37.819   5.6910 -8.747009 12.38279 
1 1 1   21   17   16 o   42.435   5.6724   21.437   3.8430   21.814   8.2706   21.333   4.3399   40.205   10.252   44.666   4.8582 -4.461304 11.34488 
1 1 1   21   17   17 f   41.295   5.6245   16.389   3.7990   30.869   8.6514   12.930   4.2285   49.211   9.1324   33.379   6.5681 15.83250 11.24901 
1 1 1   21   17   18 f   19.106   6.1589  -0.6698   3.6774   6.1483   9.4723  -1.8799   3.9904   24.540   10.588   13.673   6.2948 10.86719 12.31781 
1 1 1   21   17   19 o   45.900   7.4109   29.881   6.9097   22.529   9.9793   36.652   9.5766   37.930   11.861   53.870   8.8886 -15.94039 14.82178 
1 1 1   21   17   20 o   20.636   6.5450  -0.9944   5.9932   7.2241   8.5487  -8.9382   8.4046   24.774   10.344   16.499   8.0217 8.275417 13.08996 
1 1 1   21   17   21 o   38.662   10.269   0.0000   0.0000  ?   ?    21.207   8.0760  ?   ?    38.662   10.269      ?      ? 
1 1 1   21   17   22 o   28.393   11.085   0.0000   0.0000  ?   ?    12.132   9.0985  ?   ?    28.393   11.085      ?      ? 
1 1 1   21   17   23 o   25.459   10.634   0.0000   0.0000  ?   ?    8.9111   9.0413  ?   ?    25.459   10.634      ?      ? 
1 1 1   21   17   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   18    0 o   63.959   4.5456   42.373   5.7556   42.373   5.7556   42.373   5.7556   63.959   4.5456   63.959   4.5456 0.000000 0.000000 
1 1 1   21   18    1 o   60.840   4.0646   36.573   4.7211   30.105   5.7254   50.316   8.3452   53.312   5.3697   68.367   6.1032 -15.05502 8.129139 
1 1 1   21   18    2 o   44.140   5.5023   23.863   4.4032   16.022   7.0329   28.918   5.6469   36.060   9.5848   52.219   5.4069 -16.15910 11.00468 
1 1 1   21   18    3 o   61.690   3.1488   40.030   3.7915   37.595   5.9374   41.707   4.9267   59.790   4.9652   63.589   3.8739 -3.799122 6.297652 
1 1 1   21   18    4 o   61.594   4.2726   43.319   4.4040   35.773   8.6144   45.990   5.1242   56.411   7.6354   66.777   3.8368 -10.36619 8.545226 
1 1 1   21   18    5 o   63.709   3.7310   43.484   4.2393   41.918   7.9435   44.107   5.0129   62.041   6.4018   65.378   3.8338 -3.336624 7.462004 
1 1 1   21   18    6 o   91.254   2.9745   87.321   4.8750   84.621   9.0794   88.414   5.7786   89.469   5.0740   93.039   3.1055 -3.569160 5.948904 
1 1 1   21   18    7 o   33.555   6.0119   14.090   3.9072   11.029   7.5990   15.190   4.5555   29.672   10.371   37.437   6.0841 -7.764931 12.02375 
1 1 1   21   18    8 o   35.740   5.7604   11.167   3.7323   26.875   7.8079   6.5142   4.2492   47.618   8.5050   23.862   7.7714 23.75545 11.52082 
1 1 1   21   18    9 o   20.021   5.9604   1.1600   3.5178   6.2630   7.2621  -0.4046   4.0211   24.822   9.8432   15.220   6.7242 9.601907 11.92072 
1 1 1   21   18   10 o   27.209   6.4470   7.5483   3.5747   12.494   7.6549   6.1691   4.0425   31.139   10.431   23.280   7.5800 7.859030 12.89399 
1 1 1   21   18   11 o   21.366   6.0973   1.9427   3.5866   8.8645   7.3171  -0.2463   4.1148   27.237   10.103   15.496   6.8299 11.74067 12.19467 
1 1 1   21   18   12 o   20.007   7.5850   0.0000   0.0000  ?   ?    3.8893   4.1777  ?   ?    20.007   7.5850      ?      ? 
1 1 1   21   18   13 o   14.146   4.7840  -4.0933   3.3884  -8.6659   7.0163  -2.7025   3.8695   15.261   7.3917   13.031   6.0753 2.230085 9.568005 
1 1 1   21   18   14 o   29.859   6.8634   9.2652   4.1069   18.136   8.7122   6.7308   4.6567   35.857   11.056   23.861   8.1355 11.99576 13.72671 
1 1 1   21   18   15 o   17.093   5.4627  -0.1406   3.6663  -8.6704   8.6958   1.7035   4.0432   17.147   8.2918   17.039   7.1140 0.1078205 10.92536 
1 1 1   21   18   16 o   26.655   6.3803   8.8335   3.6528   8.9946   8.0617   8.7919   4.0975   26.404   10.402   26.907   7.3909 -0.5036373 12.76062 
1 1 1   21   18   17 o   35.411   7.5602   18.322   5.9706   21.929   8.2989   14.453   8.5965   39.634   10.356   31.188   11.018 8.446547 15.12050 
1 1 1   21   18   18 f   23.861   7.2051   4.9285   6.1794   10.124   9.2514   0.7435   8.3031   27.155   10.979   20.566   9.3336 6.588179 14.41026 
1 1 1   21   18   19 o   30.631   7.4244   12.861   6.1557   21.589   8.8360   4.6305   8.5805   38.259   10.974   23.002   10.003 15.25612 14.84873 
1 1 1   21   18   20 o   39.832   7.4676   23.297   6.2637   28.871   8.7565   17.457   8.9634   46.175   9.7807   33.488   11.287 12.68729 14.93516 
1 1 1   21   18   21 o   34.141   11.236   0.0000   0.0000  ?   ?    18.105   8.8822  ?   ?    34.141   11.236      ?      ? 
1 1 1   21   18   22 o   22.171   9.7980   0.0000   0.0000  ?   ?    3.9904   8.5449  ?   ?    22.171   9.7980      ?      ? 
1 1 1   21   18   23 o   19.981   9.2428   0.0000   0.0000  ?   ?    1.1838   8.7349  ?   ?    19.981   9.2428      ?      ? 
1 1 1   21   19    0 o   58.318   7.2667   36.372   8.5936   36.372   8.5936   36.372   8.5936   58.318   7.2667   58.318   7.2667 0.000000 0.000000 
1 1 1   21   19    1 o   60.307   3.3951   38.209   4.0771   43.045   5.8736   33.712   5.6639   64.120   4.5802   56.495   5.0128 7.625507 6.790156 
1 1 1   21   19    2 o   63.965   4.0372   43.885   4.7451   43.904   8.5421   43.877   5.7065   63.088   6.7700   64.843   4.4003 -1.754913 8.074377 
1 1 1   21   19    3 o   26.106   6.6911   7.2181   4.1452   10.072   7.8634   6.1199   4.8780   28.714   10.498   23.499   8.2996 5.215277 13.38220 
1 1 1   21   19    4 o   48.369   5.0233   28.324   4.0537   21.362   7.3444   31.374   4.8612   41.942   9.0144   54.795   4.4358 -12.85286 10.04663 
1 1 1   21   19    5 o   21.352   5.9969   4.0270   3.5655   3.4125   6.8677   4.2537   4.1718   22.105   9.2532   20.600   7.6308 1.504669 11.99372 
1 1 1   21   19    6 o   18.613   5.8091   0.6001   3.6662   0.4619   7.6942   0.6407   4.1700   20.798   9.2305   16.429   7.0554 4.368513 11.61816 
1 1 1   21   19    7 o   18.868   5.6168   1.9114   3.5683  -3.1109   7.1209   3.5954   4.1234   18.064   8.3518   19.672   7.5127 -1.607920 11.23362 
1 1 1   21   19    8 f   33.121   6.0324   11.180   3.5422   18.534   7.4461   9.0292   4.0271   38.349   9.6972   27.894   7.1781 10.45494 12.06485 
1 1 1   21   19    9 o   52.764   4.4532   31.268   4.0345   28.600   7.8249   32.234   4.7086   49.935   7.8351   55.594   4.2348 -5.659016 8.906312 
1 1 1   21   19   10 o   21.313   5.9131   1.4222   3.5411   10.029   6.8737  -1.6873   4.1316   28.310   9.8665   14.316   6.5200 13.99426 11.82616 
1 1 1   21   19   11 o   28.379   6.4621   9.6304   3.7306   10.348   8.1149   9.4382   4.2009   28.486   10.624   28.272   7.3590 0.2145977 12.92419 
1 1 1   21   19   12 o   30.509   6.9575   0.0000   0.0000  ?   ?    10.861   4.1527  ?   ?    30.509   6.9575      ?      ? 
1 1 1   21   19   13 o   24.686   6.5973   6.4183   3.8216   9.3441   8.4191   5.6590   4.2889   27.150   10.650   22.223   7.7890 4.927305 13.19466 
1 1 1   21   19   14 o   46.428   5.9233   25.419   5.3029   32.373   8.4988   20.985   6.7859   51.829   8.1988   41.026   8.5511 10.80260 11.84662 
1 1 1   21   19   15 o   17.075   5.6751  -2.5938   3.4024   2.8433   8.6515  -3.5885   3.7006   22.163   9.8184   11.986   5.6946 10.17692 11.35030 
1 1 1   21   19   16 o   66.710   4.9826   51.750   6.5995   51.847   9.9028   51.672   8.8517   66.168   7.4830   67.252   6.5809 -1.083916 9.965158 
1 1 1   21   19   17 f   44.420   6.8429   27.040   6.1969   36.982   8.7437   17.007   8.7838   55.320   7.9029   33.520   11.173 21.79953 13.68572 
1 1 1   21   19   18 o   56.566   6.3901   40.149   6.8752   53.295   10.368   29.829   9.1855   66.451   7.8009   46.682   10.123 19.76891 12.78011 
1 1 1   21   19   19 o   28.669   7.1385  10.0000   5.9850   20.618   8.6564   0.2762   8.2841   37.192   10.925   20.146   9.1907 17.04537 14.27697 
1 1 1   21   19   20 o   25.642   7.3960   7.3106   6.2710   14.679   9.3554   1.2983   8.4505   30.511   11.402   20.774   9.4231 9.737324 14.79198 
1 1 1   21   19   21 o   18.784   8.8008   0.0000   0.0000  ?   ?   -2.1376   8.3050  ?   ?    18.784   8.8008      ?      ? 
1 1 1   21   19   22 o   20.083   8.9999   0.0000   0.0000  ?   ?    2.6572   7.4855  ?   ?    20.083   8.9999      ?      ? 
1 1 1   21   20    0 o   55.269   7.2214   33.833   7.7658   33.833   7.7658   33.833   7.7658   55.269   7.2214   55.269   7.2214 0.000000 0.000000 
1 1 1   21   20    1 o   38.810   4.8826   16.935   3.6889   14.860   5.1699   19.088   5.2653   35.809   7.4640   41.811   6.2965 -6.002327 9.765117 
1 1 1   21   20    2 o   46.845   4.0965   23.690   3.8306   22.585   5.4867   24.740   5.3504   45.649   6.0097   48.041   5.5686 -2.391918 8.193076 
1 1 1   21   20    3 o   24.220   6.1539   6.5261   4.2154  -0.6073   7.6382   9.6503   5.0549   20.070   9.0388   28.370   8.3535 -8.299810 12.30780 
1 1 1   21   20    4 o   75.144   3.4333   59.127   4.4553   60.419   8.9091   58.696   5.1448   74.689   5.9641   75.598   3.4028 -0.9086761 6.866529 
1 1 1   21   20    5 o   46.244   5.0277   22.482   3.9742   27.863   8.0310   20.737   4.5734   48.322   8.6200   44.167   5.1775 4.155048 10.05534 
1 1 1   21   20    6 o   83.272   3.2020   70.705   4.6554   77.029   9.3188   68.601   5.3741   84.764   5.4969   81.780   3.2857 2.984711 6.404059 
1 1 1   21   20    7 o   49.640   4.6461   26.495   3.8353   28.555   8.1219   25.904   4.3509   49.530   8.1990   49.749   4.3728 -0.2188950 9.292180 
1 1 1   21   20    8 o   30.644   6.5489   9.8574   3.7426   16.610   8.1499   8.0529   4.2131   35.182   10.662   26.106   7.6070 9.076653 13.09785 
1 1 1   21   20    9 o   41.661   5.5078   17.791   3.9837   27.520   8.0276   14.613   4.5886   47.519   8.7768   35.804   6.6568 11.71471 11.01566 
1 1 1   21   20   10 o   22.680   6.4173   3.7385   3.6433   9.4832   8.2414   2.3431   4.0617   27.483   10.587   17.878   7.2555 9.605854 12.83468 
1 1 1   21   20   11 o   18.516   5.8681  -0.4820   3.4592   4.5477   8.1460  -1.5885   3.8208   23.334   9.9354   13.698   6.2471 9.635424 11.73625 
1 1 1   21   20   12 o   17.800   7.7702   0.0000   0.0000  ?   ?    0.8847   5.2179  ?   ?    17.800   7.7702      ?      ? 
1 1 1   21   20   13 o   18.929   5.9555   0.6306   4.2434   2.2817   7.5146  -0.1424   5.1416   21.039   9.2533   16.818   7.4998 4.221275 11.91097 
1 1 1   21   20   14 o   29.560   7.2618   11.246   4.8674   15.716   9.1564   9.4858   5.7465   32.147   11.369   26.973   9.0374 5.173853 14.52367 
1 1 1   21   20   15 o   19.420   6.2936  -1.2410   5.6387   2.5182   7.8058  -5.3433   8.1542   21.258   9.3833   17.583   8.3900 3.674887 12.58721 
1 1 1   21   20   16 f   30.618   7.0933   10.310   6.1572   25.476   9.3354  -1.3670   8.1915   41.873   11.003   19.364   8.9547 22.50905 14.18656 
1 1 1   21   20   17 o   44.788   7.0783   27.585   6.1841   29.598   8.4634   25.279   9.0581   47.644   9.2106   41.933   10.751 5.711132 14.15666 
1 1 1   21   20   18 o   23.287   7.1031   4.9694   6.1737   1.2975   8.9430   8.3124   8.5332   21.161   9.6254   25.412   10.448 -4.251820 14.20612 
1 1 1   21   20   19 o   30.259   7.6482   13.794   6.0840   17.670   8.4532   9.6275   8.7633   34.115   10.949   26.404   10.681 7.710899 15.29649 
1 1 1   21   20   20 o   21.333   6.7063   2.6798   5.8195   5.4182   8.2668  -0.0104   8.1937   22.954   9.8973   19.712   9.0521 3.241901 13.41254 
1 1 1   21   20   21 o   17.854   8.5415   0.0000   0.0000  ?   ?   -3.7600   8.5910  ?   ?    17.854   8.5415      ?      ? 
1 1 1   21   21    0 o   9.1661   6.5599  -5.6218   4.9783  -5.6218   4.9783  -5.6218   4.9783   9.1661   6.5599   9.1661   6.5599 0.000000 0.000000 
1 1 1   21   21    1 o   17.085   5.4584  -1.3509   4.0156  -6.9977   7.2089   1.1894   4.8352   16.302   7.8050   17.868   7.6328 -1.566114 10.91683 
1 1 1   21   21    2 f   19.180   5.4047   3.0135   3.0943   2.4354   4.9019   3.3964   3.9897   19.142   7.9024   19.219   7.3753 -0.7716560E-01 10.80939 
1 1 1   21   21    3 o   20.230   5.5628   3.2333   3.6855  -5.8065   7.1221   6.5391   4.3069   16.668   7.9099   23.793   7.8240 -7.125336 11.12565 
1 1 1   21   21    4 o   41.415   5.7639   23.097   4.2254   13.525   7.5877   27.400   5.0872   32.054   10.382   50.777   5.0094 -18.72369 11.52775 
1 1 1   21   21    5 o   22.975   6.0662   5.7676   3.5114   3.5710   7.4398   6.3971   3.9830   22.456   9.5259   23.495   7.5135 -1.039114 12.13244 
1 1 1   21   21    6 o   46.300   4.4760   21.318   3.7593   29.804   7.4117   18.379   4.3620   51.203   7.2375   41.397   5.2685 9.806187 8.952044 
1 1 1   21   21    7 o   35.340   5.9850   15.814   3.7691   13.610   7.9656   16.449   4.2783   31.668   10.640   39.013   5.4833 -7.344870 11.97001 
1 1 1   21   21    8 o   36.501   5.8798   15.358   3.5818   17.635   7.9494   14.779   4.0122   36.042   10.432   36.961   5.4276 -0.9195442 11.75955 
1 1 1   21   21    9 o   16.176   5.3279  -1.5251   3.4286  -3.9459   7.9082  -0.9647   3.8048   18.198   8.5372   14.154   6.3765 4.044320 10.65571 
1 1 1   21   21   10 o   47.348   5.2290   24.286   3.9192   29.923   8.7050   22.853   4.3892   48.426   9.3205   46.269   4.7431 2.156734 10.45798 
1 1 1   21   21   11 o   37.472   6.0850   20.554   4.6203   10.040   8.4873   24.983   5.5080   27.388   10.704   47.555   5.7911 -20.16702 12.16992 
1 1 1   21   21   12 o   23.619   9.7808   0.0000   0.0000  ?   ?    5.9235   7.5455  ?   ?    23.619   9.7808      ?      ? 
1 1 1   21   21   13 o   41.806   6.6672   22.341   6.1774   40.064   9.4771   9.2470   8.1457   57.164   8.2894   26.447   10.445 30.71653 13.33440 
1 1 1   21   21   14 o   32.313   7.5862   15.283   5.7417   13.736   7.9976   16.928   8.2483   30.698   10.648   33.928   10.809 -3.230341 15.17246 
1 1 1   21   21   15 o   17.580   5.9219  -5.4784   5.8154  -8.3375   8.4986  -2.9609   7.9748   16.797   8.1358   18.363   8.6073 -1.565882 11.84388 
1 1 1   21   21   16 o   55.716   6.1426   38.619   6.5710   48.514   9.8408   30.656   8.8272   63.359   7.7659   48.074   9.5194 15.28496 12.28526 
1 1 1   21   21   17 o   35.338   6.5046   16.568   6.0652   32.242   8.6123   1.1439   8.5430   49.904   8.9537   20.772   9.4377 29.13160 13.00923 
1 1 1   21   21   18 o   34.198   7.7339   17.845   6.3701   11.481   9.0047   24.222   9.0127   27.865   10.989   40.531   10.886 -12.66617 15.46775 
1 1 1   21   21   19 o   22.230   6.7844   3.0322   5.8185  -3.2759   7.9499   10.309   8.5387   17.891   8.4355   26.569   10.628 -8.678165 13.56874 
1 1 1   21   21   20 o   24.494   7.2689   8.4432   6.2326   12.912   8.7197   3.7757   8.9118   27.586   10.834   21.401   9.6937 6.185888 14.53790 
1 1 1   21   22    0 o   31.739   8.9867   13.028   4.9353   13.028   4.9353   13.028   4.9353   31.739   8.9867   31.739   8.9867 0.000000 0.000000 
1 1 1   21   22    1 o   60.030   4.0434   38.349   4.6544   42.271   7.9085   36.271   5.7570   61.708   6.4080   58.352   4.9329 3.356152 8.086803 
1 1 1   21   22    2 f   37.901   4.6881   16.381   3.3771   15.497   5.3048   16.983   4.3790   36.191   7.5735   39.610   5.5277 -3.419552 9.376229 
1 1 1   21   22    3 o   19.164   5.7146  -2.4485   3.5860   8.8852   7.1060  -6.3210   4.1536   26.784   9.9515   11.545   5.6209 15.23819 11.42922 
1 1 1   21   22    4 o   45.554   5.3444   24.021   4.2189   24.561   7.9303   23.807   4.9825   44.110   9.2818   46.998   5.3007 -2.887863 10.68874 
1 1 1   21   22    5 o   23.874   6.1844   6.7134   3.7192   4.0479   7.6991   7.5247   4.2476   22.709   9.6640   25.039   7.7198 -2.329704 12.36883 
1 1 1   21   22    6 o   43.862   5.2793   21.924   3.6523   23.495   7.9178   21.499   4.1163   42.697   9.5180   45.027   4.5710 -2.329964 10.55870 
1 1 1   21   22    7 o   13.943   4.7647  -4.9723   3.5635 -11.4292   7.5282  -3.1079   4.0454   14.871   7.3168   13.014   6.1054 1.857356 9.529466 
1 1 1   21   22    8 o   37.308   5.9391   11.566   3.6522   31.562   8.8478   7.4586   4.0098   49.757   9.2370   24.859   7.4680 24.89784 11.87827 
1 1 1   21   22    9 o   21.487   6.2442   3.4065   3.4169   7.8934   8.1970   2.4629   3.7591   25.504   10.325   17.469   7.0251 8.034590 12.48834 
1 1 1   21   22   10 f   19.107   6.2403  -1.5113   5.5479  -1.2080   8.4796  -1.7384   7.3359   19.803   9.1398   18.411   8.4989 1.391401 12.48065 
1 1 1   21   22   11 o   30.772   7.5451   13.247   5.8434   18.833   8.7007   8.6582   7.8867   35.626   11.062   25.918   10.264 9.708300 15.09018 
1 1 1   21   22   12 o   15.249   7.4351   0.0000   0.0000  ?   ?   -9.1342   7.3674  ?   ?    15.249   7.4351      ?      ? 
1 1 1   21   22   13 o   20.848   6.4786   1.0599   5.4939   6.8546   7.8063  -4.6267   7.7332   24.307   9.9935   17.388   8.2473 6.918684 12.95717 
1 1 1   21   22   14 o   38.532   7.6089   21.571   6.0806   22.270   8.8231   20.940   8.3917   38.976   10.898   38.089   10.621 0.8871117 15.21778 
1 1 1   21   22   15 o   26.512   7.0960   6.8490   5.6532   18.230   8.9903  -0.5942   7.2705   34.252   11.304   18.771   8.5811 15.48101 14.19200 
1 1 1   21   22   16 o   24.569   7.1808   7.3607   5.7295   7.1659   7.8248   7.5859   8.4127   24.332   10.005   24.807   10.303 -0.4751320 14.36160 
1 1 1   21   22   17 o   24.193   7.1181   6.1351   6.0626   0.3334   8.7416   11.512   8.4152   20.453   9.3745   27.934   10.714 -7.481312 14.23611 
1 1 1   21   22   18 f   22.292   6.9574   4.4244   6.0671   5.9630   8.9099   3.0942   8.2846   23.308   10.164   21.276   9.5030 2.031525 13.91479 
1 1 1   21   22   19 o   28.648   7.4907   13.757   5.9942   18.930   8.4966   8.6302   8.4578   33.219   10.989   24.077   10.182 9.142220 14.98139 
1 1 1   21   23    0 o   9.4105   6.6661  -4.2721   4.7846  -4.2721   4.7846  -4.2721   4.7846   9.4105   6.6661   9.4105   6.6661 0.000000 0.000000 
1 1 1   21   23    1 o   73.773   2.9095   57.141   4.2911   58.175   6.1760   56.175   5.9664   74.387   4.1513   73.160   4.0777 1.227005 5.818978 
1 1 1   21   23    2 o   28.159   5.7912   6.8887   3.5349   18.739   6.7721   2.4507   4.1442   38.348   8.9787   17.970   7.3168 20.37810 11.58246 
1 1 1   21   23    3 o   35.539   6.0136   14.763   3.7609   18.302   7.6516   13.636   4.3185   36.682   10.110   34.396   6.5143 2.285950 12.02728 
1 1 1   21   23    4 o   35.485   6.2691   14.177   4.1051   22.071   7.8538   11.210   4.8153   40.815   9.7424   30.155   7.8926 10.65949 12.53822 
1 1 1   21   23    5 o   33.892   6.3987   12.351   3.7989   21.116   8.3215   10.044   4.2698   38.973   10.457   28.810   7.3779 10.16272 12.79734 
1 1 1   21   23    6 o   36.392   5.8964   17.743   3.8279   13.668   7.8514   19.014   4.3843   30.967   10.564   41.817   5.2422 -10.84996 11.79289 
1 1 1   21   23    7 o   16.506   5.3153  -0.3322   3.4573  -5.4598   7.7173   0.9554   3.8671   17.103   8.1613   15.908   6.8118 1.194290 10.63052 
1 1 1   21   23    8 o   34.341   6.5189   12.997   4.2954   24.213   8.2729   8.8579   5.0259   42.298   9.9371   26.385   8.4403 15.91253 13.03782 
1 1 1   21   23    9 o   28.138   7.3903   10.856   5.4602   12.785   8.5923   9.5493   7.0716   29.552   10.950   26.723   9.9277 2.828623 14.78070 
1 1 1   21   23   10 o   21.718   6.6650   1.4372   5.7476   8.9121   8.2608  -5.5766   8.0020   26.122   10.452   17.314   8.2736 8.808611 13.33007 
1 1 1   21   23   11 o   37.851   7.4301   20.498   5.8269   19.752   8.5920   21.134   7.9287   36.623   10.918   39.078   10.081 -2.455032 14.86014 
1 1 1   21   23   12 o   41.847   9.8612   0.0000   0.0000  ?   ?    23.852   8.1275  ?   ?    41.847   9.8612      ?      ? 
1 1 1   21   23   13 o   24.734   7.2720   7.3395   5.9177   8.3513   8.7239   6.4771   8.0541   25.530   10.541   23.939   10.021 1.591047 14.54397 
1 1 1   21   23   14 o   34.696   6.5855   16.171   5.6452   28.715   8.1372   4.5312   7.8382   47.024   8.9739   22.368   9.6409 24.65600 13.17107 
1 1 1   21   23   15 o   32.481   7.4971   15.957   5.8120   12.165   8.6335   19.099   7.8598   28.536   10.879   36.426   10.319 -7.889544 14.99419 
1 1 1   21   23   16 o   24.810   7.1895   7.0723   5.8222   12.669   8.8189   2.7483   7.7517   28.649   10.974   20.971   9.2917 7.677662 14.37898 
1 1 1   21   23   17 o   19.944   6.4821  -1.4557   5.9873   7.6205   9.2658  -7.9618   7.8450   24.117   10.440   15.771   7.6867 8.345976 12.96416 
1 1 1   21   24    0 o  100.060   3.2945  102.196   6.5773  102.196   6.5773  102.196   6.5773  100.060   3.2945  100.060   3.2945 0.000000 0.000000 
1 1 1   21   24    1 o   95.026   2.5107   93.923   4.7679   95.561   6.9037   92.430   6.5928   95.761   3.6047   94.292   3.4959 1.468849 5.021467 
1 1 1   21   24    2 o   79.747   3.1630   0.0000   0.0000  ?   ?    65.663   5.0448  ?   ?    79.747   3.1630      ?      ? 
1 1 1   21   24    3 o   77.494   3.4529   62.925   4.4450   68.015   9.4815   61.491   5.0323   77.899   6.0858   77.088   3.2640 0.8111877 6.905789 
1 1 1   21   24    4 o   40.219   5.6057   21.187   3.7048   16.662   7.5320   22.632   4.2552   34.451   10.212   45.986   4.6266 -11.53539 11.21133 
1 1 1   21   24    5 o   30.680   6.1419   11.764   3.5151   12.893   7.6187   11.459   3.9619   30.068   10.396   31.291   6.5429 -1.222643 12.28373 
1 1 1   21   24    6 o   58.704   4.7711   37.014   5.0669   46.416   9.8064   33.590   5.9181   62.010   7.9072   55.397   5.3415 6.612278 9.542286 
1 1 1   21   24    7 o   41.964   6.6181   23.117   5.7091   33.229   8.4120   14.482   7.7737   52.285   8.0443   31.642   10.511 20.64377 13.23618 
1 1 1   21   24    8 o   50.913   5.9191   32.144   5.8437   28.093   8.2018   36.322   8.3282   46.590   9.1276   55.236   7.5387 -8.646809 11.83829 
1 1 1   21   24    9 o   26.909   7.1094   9.7852   5.4092   5.6568   8.1448   13.043   7.2352   23.495   9.9670   30.323   10.141 -6.828083 14.21881 
1 1 1   21   24   10 o   43.938   7.0025   26.655   6.0451   30.712   8.3364   22.156   8.7788   48.990   8.8308   38.885   10.870 10.10508 14.00507 
1 1 1   21   24   11 o   39.118   6.3134   19.158   5.6374   36.013   8.6671   6.7984   7.4219   54.267   7.9857   23.969   9.7809 30.29722 12.62685 
1 1 1   21   24   12 o   31.889   7.2197   14.462   5.1071   13.495   6.4794   16.050   8.2989   31.232   9.5154   32.545   10.861 -1.312489 14.43937 
1 1 1   21   24   13 o   49.842   6.4968   32.553   6.2829   27.725   8.9081   37.332   8.8628   44.587   10.205   55.098   8.0428 -10.51135 12.99363 
1 1 1   21   24   14 o   31.850   7.8251   15.722   6.1364   18.245   8.8615   13.397   8.5060   34.121   11.223   29.579   10.908 4.541830 15.65022 
1 1 1   21   24   15 o   24.252   7.2170   6.9852   5.8051   11.217   9.4512   4.4215   7.3562   26.909   11.018   21.595   9.3240 5.314846 14.43408 
1 1 1   21   24   16 o   30.218   7.7520   14.994   6.0288   21.429   9.5603   10.745   7.7681   34.428   11.657   26.007   10.222 8.420818 15.50401 
1 1 1   21   25    0 o   10.947   7.4130  -1.0520   4.6228  -1.0520   4.6228  -1.0520   4.6228   10.947   7.4130   10.947   7.4130 0.000000 0.000000 
1 1 1   21   25    1 o   39.751   4.5061   18.267   3.4082   16.924   5.2668   19.235   4.4703   37.589   7.2651   41.913   5.3328 -4.324425 9.012211 
1 1 1   21   25    2 o   17.681   7.2411   0.0000   0.0000  ?   ?    2.3957   4.0827  ?   ?    17.681   7.2411      ?      ? 
1 1 1   21   25    3 o   23.003   5.5146   6.5139   3.7125  -3.6140   7.2440   10.122   4.3235   17.289   8.1224   28.717   7.4613 -11.42849 11.02923 
1 1 1   21   25    4 o   27.567   6.7068   9.7485   4.3153   12.489   7.3204   8.2892   5.3422   29.690   10.198   25.445   8.7137 4.244955 13.41354 
1 1 1   21   25    5 o   35.900   10.044   17.987   7.4922   17.987   7.4922  ?   ?    35.900   10.044  ?   ?       ?      ? 
1 1 1   21   25    6 o   18.921   6.1387  -1.1297   5.3733   1.1848   7.3929  -3.7215   7.8233   19.995   8.9528   17.848   8.4012 2.147472 12.27732 
1 1 1   21   25    7 o   22.617   6.6560   4.5691   5.3430  -1.0701   8.1256   8.8646   7.0918   19.378   8.9449   25.856   9.8589 -6.478321 13.31200 
1 1 1   21   25    8 o   28.539   7.0559   11.044   5.2026   16.142   7.5981   6.5444   7.1386   33.409   10.330   23.669   9.6144 9.740271 14.11178 
1 1 1   21   25    9 o   23.690   6.8865   6.0664   5.1991   9.3694   8.0832   3.7356   6.7901   26.215   10.388   21.165   9.0433 5.049875 13.77302 
1 1 1   21   25   10 f   57.401   5.6067   40.271   6.4029   40.142   8.6600   40.426   9.5098   57.873   7.4819   56.928   8.3524 0.9448357 11.21347 
1 1 1   21   25   11 o   44.184   6.9072   26.533   5.9437   28.431   8.6128   24.807   8.2127   45.846   9.6921   42.521   9.8438 3.325520 13.81439 
1 1 1   21   25   12 f   50.012   6.3848   32.595   6.2423   33.669   8.7257   31.470   8.9339   51.689   8.4405   48.335   9.5822 3.353901 12.76956 
1 1 1   21   25   13 o   46.895   6.9086   30.178   6.2534   35.934   9.4282   25.658   8.3560   51.305   9.5449   42.486   9.9905 8.818844 13.81720 
1 1 1   21   25   14 o   22.724   6.8662   4.1865   5.8509   13.271   8.8909  -2.7529   7.7705   27.917   10.946   17.531   8.2923 10.38560 13.73239 
1 1 1   21   26    0 o   36.217   7.8311   15.879   4.9707   15.879   4.9707   15.879   4.9707   36.217   7.8311   36.217   7.8311 0.000000 0.000000 
1 1 1   21   26    1 o   15.880   5.0306  -0.3314   3.3069  -0.0565   4.6717  -0.6075   4.6817   16.085   7.1616   15.674   7.0667 0.4112387 10.06120 
1 1 1   21   26    2 o   72.722   3.6940   55.998   5.0512   63.716   8.9906   52.438   6.1061   75.300   5.9699   70.144   4.3525 5.155792 7.388061 
1 1 1   21   26    3 o   25.927   9.9526   0.0000   0.0000  ?   ?    9.0115   7.2670  ?   ?    25.927   9.9526      ?      ? 
1 1 1   21   26    4 o   81.166   4.0675   73.295   6.5639   84.102   9.5316   63.548   9.0525   87.256   5.4619   75.076   6.0289 12.18066 8.135094 
1 1 1   21   26    5 o   24.813   10.094   7.7302   7.8813   7.7302   7.8813  ?   ?    24.813   10.094  ?   ?       ?      ? 
1 1 1   21   26    6 o   56.483   5.5990   38.965   6.3212   39.737   9.1252   38.253   8.7646   56.887   8.0204   56.079   7.8145 0.8075905 11.19792 
1 1 1   21   26    7 o   16.111   5.4937  -6.8652   5.2825  -4.8127   7.4012  -8.9967   7.5420   16.820   8.0184   15.402   7.5120 1.418384 10.98746 
1 1 1   21   26    8 o   22.926   6.6878   5.4717   5.1534   2.0005   7.5431   8.5101   7.0573   20.491   9.1124   25.360   9.7913 -4.868969 13.37555 
1 1 1   21   26    9 o   22.884   6.9525   5.0347   5.7793   3.0709   8.2026   6.9707   8.1442   21.574   9.5586   24.194   10.099 -2.619684 13.90508 
1 1 1   21   26   10 o   24.742   7.0346   7.4264   5.4296   11.922   8.1156   3.7833   7.3054   28.163   10.601   21.322   9.2501 6.841017 14.06918 
1 1 1   21   26   11 o   50.283   6.4024   34.040   6.2007   29.251   9.0020   38.364   8.5534   44.950   10.239   55.616   7.6896 -10.66649 12.80483 
1 1 1   21   26   12 o   31.475   7.7806   16.796   6.0614   20.025   8.9520   14.063   8.2369   34.037   11.280   28.914   10.720 5.122816 15.56120 
1 1 1   21   27    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   27    1 o   34.685   7.3980   14.703   4.9804   14.703   4.9804  ?   ?    34.685   7.3980  ?   ?       ?      ? 
1 1 1   21   27    2 o   42.409   8.9664   23.508   7.3706   23.508   7.3706  ?   ?    42.409   8.9664  ?   ?       ?      ? 
1 1 1   21   27    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   27    4 o   28.416   7.0957   10.525   5.3385   4.9534   7.0960   17.792   8.1035   22.252   9.3644   34.579   10.663 -12.32692 14.19131 
1 1 1   21   27    5 o   33.686   11.079   17.559   8.6368   17.559   8.6368  ?   ?    33.686   11.079  ?   ?       ?      ? 
1 1 1   21   27    6 o   24.227   6.9038   4.7176   5.7976   14.785   8.5798  -3.7421   7.8649   30.768   10.993   17.686   8.3548 13.08173 13.80757 
1 1 1   21   27    7 o   53.633   6.1411   37.158   6.2138   47.947   8.9565   27.146   8.6278   63.431   7.0601   43.836   10.050 19.59488 12.28224 
1 1 1   21   27    8 o   22.958   6.6995   3.7594   5.5933   13.453   8.1915  -4.7083   7.6559   29.079   10.706   16.837   8.0567 12.24273 13.39906 
1 1 1   21   27    9 o   39.684   6.5742   22.885   5.9594   10.256   8.1887   37.106   8.6893   25.721   10.358   53.647   8.0986 -27.92547 13.14842 
1 1 1   21   27   10 o   29.741   7.6153   14.374   5.8692   22.286   9.4201   9.3531   7.5036   34.931   11.571   24.551   9.9037 10.37949 15.23058 
1 1 1   21   28    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   28    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   28    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   28    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   28    4 o   23.025   9.8538   6.5433   8.0847   6.5433   8.0847  ?   ?    23.025   9.8538  ?   ?       ?      ? 
1 1 1   21   28    5 o   31.359   10.431   15.860   7.6548   15.860   7.6548  ?   ?    31.359   10.431  ?   ?       ?      ? 
1 1 1   21   28    6 o   39.120   7.0374   22.636   5.8251   34.681   9.0305   14.053   7.6230   49.171   9.5226   29.069   10.364 20.10204 14.07479 
1 1 1   22    0    0 o   23.864   13.407   8.6694   9.5588   8.6694   9.5588   8.6694   9.5588   23.864   13.407   23.864   13.407 0.000000 0.000000 
1 1 1   22    0    1 o   34.014   9.0819   15.839   5.4438   13.693   6.5505   20.629   9.7876   30.913   11.456   37.115   14.095 0.000000 0.000000 
1 1 1   22    0    2 o   33.099   9.1419   14.741   5.4501   11.697   6.5191   21.808   9.9329   27.629   11.714   38.570   14.039 0.000000 0.000000 
1 1 1   22    0    3 o   54.930   4.4479   32.288   4.7493   32.424   6.4072   32.122   7.0753   55.273   5.9157   54.588   6.6437 0.000000 0.000000 
1 1 1   22    0    4 o   21.383   7.7123   7.4044   4.2065   8.7675   5.7713   5.8597   6.1440   23.475   11.027   19.291   10.785 0.000000 0.000000 
1 1 1   22    0    5 o   94.153   3.0801   90.315   5.7415   88.461   7.6920   92.648   8.6277   93.151   4.1465   95.156   4.5558 0.000000 0.000000 
1 1 1   22    0    6 o   20.735   7.5291   6.7973   4.2114   9.2279   5.6827   3.8358   6.2726   24.339   10.966   17.132   10.320 0.000000 0.000000 
1 1 1   22    0    7 o  151.671   2.5210  232.598   7.6303  230.000   10.533  235.466   11.069  150.813   3.4963  152.530   3.6329 0.000000 0.000000 
1 1 1   22    0    8 o   45.511   7.2389   29.176   5.1007   36.412   6.3513   16.031   8.5605   58.907   5.4794   32.114   13.401 0.000000 0.000000 
1 1 1   22    0    9 f   92.526   4.0679   87.306   7.4964   87.306   7.4964   87.306   7.4964   92.526   4.0679   92.526   4.0679 0.000000 0.000000 
1 1 1   22    0   10 o   65.911   4.4310   45.443   5.4194   44.105   6.6220   48.156   9.4307   65.049   5.1534   66.773   7.2095 0.000000 0.000000 
1 1 1   22    0   11 f   27.803   8.7203   11.370   5.0072   8.3896   6.1911   17.006   8.5141   22.460   11.300   33.145   13.285 0.000000 0.000000 
1 1 1   22    0   12 o   19.760   7.7738   6.3506   4.7403   8.3029   5.9853   3.0656   7.7641   22.335   11.131   17.184   10.855 0.000000 0.000000 
1 1 1   22    0   13 f  102.105   3.6291  109.993   7.0120  115.227   8.8150  100.974   11.571  106.103   4.1679   98.108   5.9422 0.000000 0.000000 
1 1 1   22    0   14 o   23.947   11.943   9.8339   6.8929   9.8339   6.8929   9.8339   6.8929   23.947   11.943   23.947   11.943 0.000000 0.000000 
1 1 1   22    0   15 o   23.493   11.467   9.3070   6.3009   9.3070   6.3009   9.3070   6.3009   23.493   11.467   23.493   11.467 0.000000 0.000000 
1 1 1   22    0   16 f   16.074   10.059   2.9561   6.4824   2.9561   6.4824   2.9561   6.4824   16.074   10.059   16.074   10.059 0.000000 0.000000 
1 1 1   22    0   17 o   13.749   9.0200   0.6086   5.9787   0.6086   5.9787   0.6086   5.9787   13.749   9.0200   13.749   9.0200 0.000000 0.000000 
1 1 1   22    0   18 o   84.826   4.5164   74.546   7.6164   74.546   7.6164   74.546   7.6164   84.826   4.5164   84.826   4.5164 0.000000 0.000000 
1 1 1   22    0   19 o   48.883   7.0050   26.369   6.6326   26.369   6.6326   26.369   6.6326   48.883   7.0050   48.883   7.0050 0.000000 0.000000 
1 1 1   22    0   20 o   32.322   10.496   14.700   5.9810   14.700   5.9810   14.700   5.9810   32.322   10.496   32.322   10.496 0.000000 0.000000 
1 1 1   22    0   21 o   65.023   5.3978   45.126   6.9260   45.126   6.9260   45.126   6.9260   65.023   5.3978   65.023   5.3978 0.000000 0.000000 
1 1 1   22    0   22 o   11.625   5.8993  -8.2648   5.7988  -9.5018   7.9440  -6.8539   8.4841   10.982   7.9345   12.269   8.7322 0.000000 0.000000 
1 1 1   22    0   23 o   39.257   12.293   22.419   8.4438   22.419   8.4438   22.419   8.4438   39.257   12.293   39.257   12.293 0.000000 0.000000 
1 1 1   22    0   24 o   11.395   8.2104  -8.7359   8.2078  -8.7359   8.2078  -8.7359   8.2078   11.395   8.2104   11.395   8.2104 0.000000 0.000000 
1 1 1   22    0   25 o   19.890   12.088   7.4745   8.7801   7.4745   8.7801   7.4745   8.7801   19.890   12.088   19.890   12.088 0.000000 0.000000 
1 1 1   22    0   26 o   16.069   7.4541   3.1342   5.8372   4.4366   7.7540   1.4307   8.8679   16.716   10.696   15.422   10.385 0.000000 0.000000 
1 1 1   22    1    0 o   67.916   4.2376   47.329   5.7098   47.329   5.7098   47.329   5.7098   67.916   4.2376   67.916   4.2376 0.000000 0.000000 
1 1 1   22    1    1 o   25.593   5.5979   7.4723   3.3322   4.1121   5.2684   9.7129   4.3020   21.835   8.4537   29.350   7.3404 -7.514648 11.19582 
1 1 1   22    1    2 o   41.794   4.4949   19.153   3.4845   17.559   5.7014   20.104   4.4024   39.641   7.4651   43.947   5.0087 -4.305958 8.989702 
1 1 1   22    1    3 o   73.890   2.7458   55.500   3.9909   58.305   6.2989   53.619   5.1585   75.295   4.1828   72.484   3.5584 2.811615 5.491619 
1 1 1   22    1    4 o   35.596   5.0303   13.915   3.4040   15.058   5.3769   13.151   4.3974   36.589   7.6009   34.604   6.5910 1.985798 10.06054 
1 1 1   22    1    5 f   42.964   3.7837   17.871   3.1190   12.781   3.8831   27.123   5.2357   34.904   5.5627   51.024   5.1306 -16.12027 7.567461 
1 1 1   22    1    6 o   58.561   3.2343   35.868   3.7245   38.640   4.9708   32.320   5.6240   61.375   4.0495   55.747   5.0443 5.628132 6.468610 
1 1 1   22    1    7 o   84.887   2.8557   76.006   4.5078   80.219   5.5453   67.796   7.7399   88.885   3.1194   80.889   4.7843 7.995712 5.711391 
1 1 1   22    1    8 o   35.743   4.8935   14.012   3.3510   13.100   4.4415   15.217   5.1056   34.486   6.6780   37.001   7.1546 -2.515522 9.786922 
1 1 1   22    1    9 o   37.512   4.6559   15.187   3.4093   13.546   4.6132   17.162   5.0608   34.945   6.8448   40.080   6.3134 -5.135365 9.311859 
1 1 1   22    1   10 o   46.241   3.2427   22.282   2.9589   26.853   4.2474   17.972   4.1242   51.018   4.1627   41.465   4.9731 9.552490 6.485386 
1 1 1   22    1   11 o   20.383   5.3925   3.9297   2.9627   3.7427   4.3066   4.0976   4.0822   20.252   7.6943   20.513   7.5574 -0.2609138 10.78501 
1 1 1   22    1   12 o   21.226   5.4595   4.4775   3.0265   3.3872   4.1569   5.7073   4.4150   19.568   7.5229   22.883   7.9139 -3.315138 10.91898 
1 1 1   22    1   13 o   46.369   3.6451   22.641   3.3639   19.769   4.6007   25.939   4.9311   43.136   5.3328   49.602   4.9706 -6.466076 7.290131 
1 1 1   22    1   14 o   22.245   6.0370   4.8551   3.6077   4.4244   6.5533   5.0424   4.3216   22.712   9.2167   21.778   7.7998 0.9341946 12.07409 
1 1 1   22    1   15 o   47.294   4.1329   24.069   3.8752   28.416   5.6380   20.176   5.3353   51.548   5.4687   43.040   6.1981 8.508297 8.265755 
1 1 1   22    1   16 o   27.753   5.4331   7.8096   3.5279   16.023   5.5284   2.1674   4.5821   36.989   7.7247   18.518   7.6421 18.47142 10.86618 
1 1 1   22    1   17 o   24.079   6.4572   6.0085   4.3919   3.3217   6.0554   8.9905   6.3794   21.095   8.7503   27.063   9.4981 -5.968363 12.91437 
1 1 1   22    1   18 o   34.118   7.0769   13.035   5.3342   6.4916   6.5444   25.985   9.2070   24.199   9.4110   44.037   10.572 -19.83768 14.15376 
1 1 1   22    1   19 o   16.013   5.5106  -9.9018   5.5576  -5.6545   8.1853 -13.5346   7.5700   17.717   8.4419   14.309   7.0854 3.408645 11.02130 
1 1 1   22    1   20 o   20.565   6.5696   0.5583   5.8025   1.9505   8.2980  -0.7739   8.1171   21.392   9.5341   19.737   9.0409 1.655762 13.13914 
1 1 1   22    1   21 o   25.421   6.8456   7.4314   4.7336   12.128   7.8491   4.7469   5.9342   29.174   10.505   21.668   8.7798 7.506300 13.69119 
1 1 1   22    1   22 o   25.733   6.6156   7.0023   4.0919   13.886   7.7543   4.3458   4.8171   30.958   10.498   20.507   8.0532 10.45039 13.23119 
1 1 1   22    1   23 o   19.070   5.8128   1.9033   4.0769   3.9064   5.8514   0.0135   5.6834   20.704   8.5958   17.436   7.8272 3.268358 11.62554 
1 1 1   22    1   24 o   31.250   6.4643   13.220   4.3587   15.570   6.1865   10.903   6.1419   34.261   8.9362   28.238   9.3431 6.022917 12.92865 
1 1 1   22    1   25 o   19.597   5.9580   2.7622   4.2126   3.3475   6.0784   2.2213   5.8437   20.143   8.5798   19.051   8.2690 1.092422 11.91595 
1 1 1   22    1   26 o   31.305   6.9558   16.260   5.1801   18.443   6.3564   11.945   8.9384   36.234   8.8379   26.376   10.744 9.858406 13.91158 
1 1 1   22    2    0 o   62.659   4.0017   40.244   4.9728   40.244   4.9728   40.244   4.9728   62.659   4.0017   62.659   4.0017 0.000000 0.000000 
1 1 1   22    2    1 o   26.019   5.3814   7.5665   3.0708   5.2994   4.3673   9.7831   4.3185   22.582   7.8651   29.456   7.3469 -6.873779 10.76273 
1 1 1   22    2    2 o   62.322   3.1035   39.936   3.8289   40.914   5.8743   39.214   5.0487   62.857   4.6727   61.787   4.0856 1.070110 6.206910 
1 1 1   22    2    3 o   45.897   4.1090   22.154   3.6835   28.790   5.4132   16.430   5.0268   52.541   5.1514   39.254   6.4029 13.28719 8.217906 
1 1 1   22    2    4 o   43.038   4.3300   19.728   3.7060   21.157   5.1225   18.157   5.3682   44.841   5.7119   41.236   6.5092 3.604954 8.660026 
1 1 1   22    2    5 o   54.134   3.5490   30.263   3.8289   33.720   5.6824   27.388   5.1820   56.959   4.9882   51.309   5.0498 5.649700 7.098016 
1 1 1   22    2    6 o   64.004   3.0161   41.882   3.8060   43.630   5.9496   40.671   4.9517   64.993   4.5771   63.014   3.9290 1.978016 6.032201 
1 1 1   22    2    7 o   28.647   5.5148   8.7785   3.2980   12.987   5.1762   5.9020   4.2791   33.858   7.7995   23.436   7.7986 10.42190 11.02951 
1 1 1   22    2    8 o   86.839   2.4244   76.820   4.1627   77.169   6.3893   76.562   5.4870   86.887   3.6768   86.790   3.1611 0.9671021E-01 4.848824 
1 1 1   22    2    9 o   33.055   4.9996   12.412   3.2394   9.8524   4.9036   14.394   4.3151   29.249   8.1070   36.860   5.8534 -7.610769 9.999294 
1 1 1   22    2   10 o   66.276   2.9087   46.089   3.7823   38.976   5.6030   52.045   5.1268   61.257   4.5733   71.295   3.5955 -10.03786 5.817456 
1 1 1   22    2   11 o   33.382   4.9258   12.600   3.2673   7.8991   4.5642   17.540   4.6792   26.191   7.9877   40.572   5.7664 -14.38184 9.851626 
1 1 1   22    2   12 o   27.032   5.7080   8.4446   3.4349   5.8171   4.8304   11.132   4.8853   23.218   8.2531   30.847   7.8874 -7.628578 11.41599 
1 1 1   22    2   13 o   38.585   5.5845   18.935   3.8537   12.950   7.0185   21.519   4.6110   32.065   9.9308   45.104   5.1115 -13.03885 11.16901 
1 1 1   22    2   14 o   54.048   4.0910   31.373   4.0503   31.594   7.3396   31.276   4.8568   53.393   6.8731   54.703   4.4392 -1.309910 8.182066 
1 1 1   22    2   15 o   70.632   3.5781   57.531   4.3160   42.554   7.9468   63.797   5.1402   62.358   6.3719   78.906   3.2572 -16.54845 7.156133 
1 1 1   22    2   16 o   58.733   6.0561   46.064   5.2214   30.232   10.627   51.102   5.9949   47.500   11.329   69.966   4.2841 -22.46670 12.11214 
1 1 1   22    2   17 o   85.610   4.2197   85.425   5.9056   68.771   11.789   91.004   6.8236   77.394   7.6159   93.825   3.6363 -16.43086 8.439497 
1 1 1   22    2   18 o   19.101   6.1848  -1.2370   5.1895  -4.1301   9.1110   0.1524   6.3138   19.481   9.1435   18.722   8.3309 0.7587395 12.36961 
1 1 1   22    2   19 o   62.601   3.8875   42.696   4.8642   40.712   6.7925   44.783   6.9689   61.047   5.5633   64.154   5.4314 -3.106976 7.774997 
1 1 1   22    2   20 o   22.020   5.9728   4.4401   3.8125   8.9778   5.9386   1.2587   4.9725   26.344   9.1718   17.695   7.6534 8.649292 11.94559 
1 1 1   22    2   21 o   25.666   6.7021   8.2984   4.2868   8.6341   8.2289   8.1733   5.0221   25.922   10.407   25.410   8.4486 0.5115471 13.40428 
1 1 1   22    2   22 o   54.765   5.3404   34.623   5.2651   38.360   9.9214   33.158   6.2119   54.840   9.0458   54.690   5.6792 0.1498032 10.68085 
1 1 1   22    2   23 o   29.151   7.1467   11.568   4.8805   14.423   8.4579   10.143   5.9758   30.854   10.926   27.448   9.2159 3.406199 14.29338 
1 1 1   22    2   24 o   26.883   9.2508   0.0000   0.0000  ?   ?    9.7531   6.0263  ?   ?    26.883   9.2508      ?      ? 
1 1 1   22    2   25 f   21.780   6.2957   5.1314   4.3599   3.9175   6.0350   6.4566   6.3056   20.562   8.6438   22.999   9.1557 -2.436766 12.59136 
1 1 1   22    2   26 o   35.960   5.9186   17.703   4.4303   24.497   6.4646   11.686   6.0835   44.127   7.3250   27.793   9.2986 16.33380 11.83722 
1 1 1   22    3    0 o   9.2832   6.4569  -2.8826   4.0585  -2.8826   4.0585  -2.8826   4.0585   9.2832   6.4569   9.2832   6.4569 0.000000 0.000000 
1 1 1   22    3    1 o   61.993   2.9646   39.431   3.6622   38.453   4.9465   40.618   5.4481   61.205   4.0409   62.781   4.3390 -1.575687 5.929240 
1 1 1   22    3    2 o   67.737   2.8372   46.846   3.8340   43.088   5.2216   51.243   5.6477   64.796   4.0293   70.678   3.9954 -5.881668 5.674314 
1 1 1   22    3    3 f   41.400   4.6877   18.693   3.7523   16.989   5.5060   20.171   5.1273   39.078   7.3156   43.722   5.8635 -4.644222 9.375413 
1 1 1   22    3    4 o   76.132   2.6810   59.244   4.0026   59.497   6.3132   59.074   5.1759   76.101   4.1479   76.164   3.3978 -0.6298828E-01 5.361957 
1 1 1   22    3    5 o   38.277   4.4418   15.769   3.3194   16.754   4.6682   14.762   4.7209   39.870   5.8543   36.684   6.6818 3.186001 8.883659 
1 1 1   22    3    6 o   64.402   2.7993   42.524   3.6029   44.217   5.0830   40.814   5.1076   65.727   3.8667   63.078   4.0487 2.649696 5.598509 
1 1 1   22    3    7 o   50.972   3.2211   26.866   3.2805   28.090   4.6271   25.628   4.6516   52.184   4.4334   49.760   4.6740 2.424000 6.442157 
1 1 1   22    3    8 o   16.547   5.0633   0.0946   3.0983  -0.7955   4.5603   0.8577   4.2225   16.088   7.1275   17.007   7.1936 -0.9196911 10.12666 
1 1 1   22    3    9 o   22.385   5.5656   5.2162   3.0980   5.5894   4.2519   4.7938   4.5233   22.847   7.7738   21.923   7.9670 0.9244671 11.13127 
1 1 1   22    3   10 o   47.662   3.5033   23.777   3.3359   25.072   4.7272   22.493   4.7081   49.011   4.8226   46.314   5.0828 2.696754 7.006589 
1 1 1   22    3   11 o   57.042   3.0273   33.785   3.4432   30.800   4.8631   36.785   4.8757   54.421   4.4680   59.662   4.0861 -5.241074 6.054691 
1 1 1   22    3   12 o   56.259   3.3572   33.309   3.7021   32.355   5.7851   33.971   4.8177   55.299   5.2307   57.219   4.2099 -1.919861 6.714410 
1 1 1   22    3   13 o   86.973   2.7535   77.351   4.4822   80.659   7.9292   75.797   5.4336   87.836   4.5137   86.111   3.1550 1.725311 5.507009 
1 1 1   22    3   14 o   19.304   5.3524   2.8320   3.1840  -0.1013   4.8172   5.1077   4.2429   16.798   7.3983   21.809   7.7367 -5.010481 10.70475 
1 1 1   22    3   15 f   80.262   3.1491   67.080   4.9678   69.130   7.8215   65.693   6.4316   80.973   4.8297   79.551   4.0425 1.422043 6.298216 
1 1 1   22    3   16 o   27.761   6.0159   9.6469   4.0650   3.7106   6.5886   13.295   5.1652   22.009   9.1283   33.513   7.8382 -11.50377 12.03178 
1 1 1   22    3   17 o   39.863   5.3714   18.203   4.0605   21.042   6.4884   16.376   5.2060   42.108   7.9936   37.619   7.1769 4.489799 10.74272 
1 1 1   22    3   18 o   28.393   5.5043   10.187   3.9206   1.3585   6.1353   16.280   5.0970   19.365   8.4398   37.421   7.0683 -18.05667 11.00866 
1 1 1   22    3   19 o   24.317   6.0428   7.2127   3.6233   6.2702   6.0083   7.7513   4.5421   23.470   9.0399   25.164   8.0212 -1.694000 12.08550 
1 1 1   22    3   20 o   27.584   6.7641   7.9168   4.0145   16.357   8.3713   5.3962   4.5748   33.412   10.908   21.756   8.0019 11.65650 13.52814 
1 1 1   22    3   21 o   56.382   4.8472   33.492   4.6372   43.521   9.9339   30.697   5.2436   59.454   8.3543   53.310   4.9179 6.143829 9.694327 
1 1 1   22    3   22 o   23.428   6.3374   6.6531   4.0526   3.6002   8.2398   7.6272   4.6544   22.172   9.7209   24.684   8.1334 -2.512182 12.67474 
1 1 1   22    3   23 o   49.972   4.8884   25.301   4.2749   38.275   9.0225   21.546   4.8543   55.806   8.0838   44.138   5.4991 11.66849 9.776859 
1 1 1   22    3   24 o   33.719   6.7569   15.746   4.4364   15.481   9.2993   15.823   5.0478   31.252   11.417   36.186   7.2305 -4.934456 13.51389 
1 1 1   22    3   25 o   23.076   6.8885   5.5530   4.9657   9.0418   9.4795   4.2337   5.8295   25.493   10.780   20.658   8.5783 4.835279 13.77700 
1 1 1   22    4    0 o   38.121   7.4036   16.537   5.0445   16.537   5.0445   16.537   5.0445   38.121   7.4036   38.121   7.4036 0.000000 0.000000 
1 1 1   22    4    1 o   28.871   5.5340   9.4004   3.3054   7.6805   4.5551   11.313   4.8038   26.147   7.9807   31.595   7.6688 -5.448238 11.06807 
1 1 1   22    4    2 o   48.959   3.6289   24.956   3.5061   24.836   4.5993   25.123   5.4172   48.980   4.6951   48.939   5.5346 0.4097366E-01 7.257816 
1 1 1   22    4    3 o   55.645   3.0808   31.929   3.4232   33.882   4.8366   29.968   4.8458   57.405   4.2127   53.885   4.4964 3.519730 6.161537 
1 1 1   22    4    4 o   63.527   3.0563   41.594   3.8210   41.248   5.9382   41.838   4.9917   63.134   4.7029   63.919   3.9047 -0.7856178 6.112582 
1 1 1   22    4    5 o   79.555   2.6117   64.723   4.0885   64.201   6.3596   65.090   5.3378   79.128   4.0186   79.982   3.3368 -0.8541336 5.223354 
1 1 1   22    4    6 f   44.410   3.6341   20.598   3.2172   18.886   4.5734   22.274   4.5265   42.493   5.3813   46.326   4.8854 -3.833500 7.268168 
1 1 1   22    4    7 o   32.674   4.8634   11.936   3.0832   13.710   4.3207   10.094   4.4011   35.441   6.3231   29.907   7.3910 5.534496 9.726732 
1 1 1   22    4    8 o   30.874   5.0946   10.639   3.1311   14.031   4.5917   7.6905   4.2808   35.651   6.6865   26.096   7.6884 9.555651 10.18926 
1 1 1   22    4    9 o   59.123   2.9112   36.002   3.4404   37.745   4.9359   34.355   4.7979   60.531   4.0771   57.715   4.1566 2.816216 5.822359 
1 1 1   22    4   10 o   39.862   3.9839   16.871   3.1452   14.061   4.3715   19.886   4.5287   36.250   6.0296   43.473   5.2087 -7.222614 7.967856 
1 1 1   22    4   11 o   46.422   3.4758   22.635   3.2234   23.485   4.5194   21.755   4.5987   47.374   4.7699   45.470   5.0569 1.903790 6.951532 
1 1 1   22    4   12 o   35.213   5.0468   13.694   3.3658   16.409   5.4507   12.020   4.2790   37.824   7.4712   32.602   6.7868 5.222450 10.09354 
1 1 1   22    4   13 o   32.714   5.3272   12.341   3.3542   13.002   5.3763   11.919   4.2919   33.064   8.1675   32.363   6.8418 0.7003670 10.65445 
1 1 1   22    4   14 o   32.493   5.1803   12.242   3.2823   12.099   4.8400   12.365   4.4663   32.136   7.6337   32.850   7.0051 -0.7145996 10.36069 
1 1 1   22    4   15 o   62.913   3.8187   43.040   4.6159   39.003   7.4090   45.601   5.9011   59.824   6.1923   66.002   4.4704 -6.177567 7.637359 
1 1 1   22    4   16 o   44.345   4.6317   21.619   4.0961   23.262   6.0810   20.254   5.5419   45.825   6.6351   42.866   6.4642 2.958866 9.263369 
1 1 1   22    4   17 o   22.964   5.5824   5.4792   3.7976  -3.0415   6.3924   10.127   4.7210   16.954   7.8671   28.973   7.9223 -12.01910 11.16487 
1 1 1   22    4   18 o   30.623   5.9699   12.209   3.9354   8.2412   6.2570   14.805   5.0620   25.877   9.3736   35.369   7.3957 -9.491768 11.93983 
1 1 1   22    4   19 o   21.298   6.4283   1.2662   3.9558   9.8738   8.8684  -0.8718   4.4199   27.370   10.870   15.226   6.8654 12.14377 12.85651 
1 1 1   22    4   20 o   42.089   6.1868   22.444   4.3767   22.094   9.0261   22.551   5.0043   38.879   11.072   45.299   5.5237 -6.419193 12.37351 
1 1 1   22    4   21 o   46.897   5.2821   21.733   4.3608   36.921   9.2540   17.397   4.9442   54.595   8.4752   39.199   6.3065 15.39546 10.56412 
1 1 1   22    4   22 o   25.870   6.6791   8.2177   3.9931   9.8029   8.6568   7.7893   4.5005   26.788   10.707   24.951   7.9874 1.837120 13.35826 
1 1 1   22    4   23 o   61.232   4.3578   36.971   4.5982   54.857   9.9233   32.080   5.1889   67.959   7.3010   54.506   4.7599 13.45318 8.715575 
1 1 1   22    4   24 f   19.083   6.1039  -1.9668   4.0142   8.1892   8.8413  -4.6042   4.5054   25.315   10.542   12.850   6.1568 12.46505 12.20783 
1 1 1   22    4   25 o   51.497   4.0308   28.979   4.0186   34.188   6.7524   26.123   5.0006   54.407   6.2055   48.587   5.1460 5.819668 8.061615 
1 1 1   22    5    0 o   56.785   5.0289   33.626   5.6263   33.626   5.6263   33.626   5.6263   56.785   5.0289   56.785   5.0289 0.000000 0.000000 
1 1 1   22    5    1 o   90.333   2.4491   82.904   4.3845   84.967   6.6986   81.358   5.7994   91.209   3.6721   89.458   3.2414 1.750900 4.898112 
1 1 1   22    5    2 o   48.196   3.3348   24.044   3.2142   23.620   4.5371   24.472   4.5540   47.757   4.7501   48.634   4.6819 -0.8769913 6.669601 
1 1 1   22    5    3 o   58.698   2.8367   35.242   3.3240   38.375   4.8199   32.401   4.5901   61.206   3.9374   56.190   4.0845 5.016613 5.673320 
1 1 1   22    5    4 o   59.411   2.8601   36.229   3.3697   42.492   4.8536   30.401   4.6821   64.472   3.7641   54.350   4.3073 10.12155 5.720277 
1 1 1   22    5    5 o   31.886   5.0049   10.506   3.3971   19.163   5.2402   4.2310   4.4615   42.515   6.1627   21.256   7.8878 21.25941 10.00982 
1 1 1   22    5    6 o   51.818   3.3227   28.006   3.4168   25.070   4.9493   30.679   4.7229   49.069   5.0433   54.567   4.3276 -5.498192 6.645474 
1 1 1   22    5    7 o   72.924   2.4849   54.133   3.6174   49.767   4.9842   58.993   5.2583   69.802   3.5703   76.046   3.4573 -6.244377 4.969886 
1 1 1   22    5    8 o   21.583   5.4854   4.6673   3.0124   4.8953   4.5037   4.4827   4.0522   22.039   7.9556   21.127   7.5542 0.9125023 10.97076 
1 1 1   22    5    9 o   17.987   5.2100   1.7786   3.0175   0.6177   4.3192   2.8854   4.2173   16.837   7.2039   19.136   7.5286 -2.298643 10.42000 
1 1 1   22    5   10 o   60.895   2.9755   38.916   3.5673   43.171   4.8368   33.841   5.2826   64.817   3.7311   56.973   4.6360 7.843842 5.950964 
1 1 1   22    5   11 o   69.039   2.8277   49.677   3.8627   45.475   5.7336   53.170   5.2269   66.148   4.3339   71.931   3.6333 -5.782677 5.655425 
1 1 1   22    5   12 o   40.774   4.5235   18.830   3.4478   15.627   5.3366   21.125   4.5171   36.824   7.5063   44.724   5.0500 -7.899643 9.046918 
1 1 1   22    5   13 o   62.701   3.0396   41.019   3.7617   40.661   5.7846   41.281   4.9516   62.250   4.6463   63.152   3.9204 -0.9014549 6.079259 
1 1 1   22    5   14 o   47.733   3.9042   24.312   3.7199   25.728   5.4739   23.098   5.0706   48.981   5.5878   46.485   5.4541 2.496243 7.808350 
1 1 1   22    5   15 o   15.580   5.0288  -2.3208   3.5268  -0.3110   5.1551  -4.0891   4.8356   17.103   7.5776   14.056   6.6132 3.046675 10.05754 
1 1 1   22    5   16 o   19.349   6.0203   1.0183   4.2336  -0.9406   8.0058   1.7788   4.9881   20.128   9.1428   18.570   7.8349 1.558153 12.04061 
1 1 1   22    5   17 o   27.821   6.1526   9.8961   4.0766   5.4062   6.5278   12.766   5.2194   23.213   9.2896   32.429   8.0699 -9.216742 12.30528 
1 1 1   22    5   18 o   18.491   5.5065   1.0329   3.3893   5.1613   5.7326  -1.1857   4.2024   22.300   8.7763   14.681   6.6529 7.619616 11.01296 
1 1 1   22    5   19 o   26.192   6.6989   3.6574   4.0971   19.831   9.1953  -0.3489   4.5765   36.524   11.378   15.859   7.0738 20.66516 13.39776 
1 1 1   22    5   20 o   34.175   6.5937   14.784   4.1089   17.199   8.8181   14.115   4.6439   33.825   11.195   34.524   6.9697 -0.6993446 13.18740 
1 1 1   22    5   21 o   23.546   6.6312   4.4710   4.0691   12.252   8.5342   2.1815   4.6292   29.022   10.881   18.070   7.5822 10.95126 13.26245 
1 1 1   22    5   22 o   54.250   5.0103   31.883   4.4684   39.416   9.8416   29.927   5.0151   55.797   8.8191   52.704   4.7578 3.093555 10.02063 
1 1 1   22    5   23 o   14.459   4.9303  -5.2301   3.9970 -15.6115   8.5504  -2.3272   4.5214   14.715   7.3257   14.203   6.6004 0.5123596 9.860571 
1 1 1   22    5   24 o   38.859   6.5482   20.247   4.3328   20.099   9.8117   20.283   4.8292   35.074   11.809   42.644   5.6622 -7.570156 13.09633 
1 1 1   22    5   25 f   22.557   6.5156   1.7526   3.9541   16.250   9.0313  -1.6853   4.3980   30.901   11.255   14.212   6.5682 16.68926 13.03121 
1 1 1   22    6    0 o   13.435   8.2978   1.8396   4.2770   1.8396   4.2770   1.8396   4.2770   13.435   8.2978   13.435   8.2978 0.000000 0.000000 
1 1 1   22    6    1 o   73.685   2.5564   55.426   3.7660   53.882   5.3382   56.956   5.3136   72.638   3.6745   74.731   3.5552 -2.092529 5.112844 
1 1 1   22    6    2 o   42.908   3.7864   19.263   3.2450   18.407   4.6283   20.090   4.5508   41.911   5.5216   43.905   5.1825 -1.994247 7.572741 
1 1 1   22    6    3 o   36.069   4.3963   14.055   3.0734   12.062   4.3497   16.041   4.3432   33.026   6.8177   39.112   5.5522 -6.085915 8.792533 
1 1 1   22    6    4 o   59.534   2.7946   36.444   3.3143   33.217   4.7282   39.561   4.6472   56.857   4.1580   62.210   3.7351 -5.353527 5.589208 
1 1 1   22    6    5 f   32.451   4.7209   11.464   3.0203   15.361   4.4177   8.0447   4.1385   38.169   5.7870   26.732   7.4604 11.43751 9.441807 
1 1 1   22    6    6 o   42.579   4.0321   18.514   3.3748   22.676   5.4149   15.871   4.3155   46.311   5.8462   38.846   5.5546 7.464600 8.064216 
1 1 1   22    6    7 o   32.458   4.8717   11.781   3.0666   12.641   4.3093   10.898   4.3648   33.813   6.6080   31.104   7.1601 2.708334 9.743308 
1 1 1   22    6    8 o   50.575   3.3479   26.827   3.3151   33.539   4.7535   20.472   4.6257   57.007   4.1693   44.143   5.2394 12.86401 6.695854 
1 1 1   22    6    9 o   77.206   2.5010   60.610   3.8469   55.880   5.1725   66.463   5.7547   73.879   3.5006   80.533   3.5729 -6.653755 5.002007 
1 1 1   22    6   10 o   16.346   4.9949   0.2929   2.9984  -0.3850   4.2672   0.9541   4.2140   15.771   6.9527   16.921   7.1732 -1.149634 9.989738 
1 1 1   22    6   11 o   52.961   3.4691   30.459   3.5373   24.065   5.3642   35.380   4.7053   47.452   5.6522   58.471   4.0237 -11.01936 6.938126 
1 1 1   22    6   12 o   17.775   5.0526   0.8072   3.2047  -5.2197   4.9598   5.1268   4.1989   13.709   6.5422   21.840   7.7016 -8.130757 10.10522 
1 1 1   22    6   13 o   24.683   5.8980   6.9812   3.4573   7.6937   5.0699   6.3620   4.7268   25.622   8.4887   23.744   8.1908 1.878063 11.79607 
1 1 1   22    6   14 o   22.078   5.9271   4.8487   3.6230   3.8841   5.0675   5.8573   5.1817   20.892   8.2422   23.263   8.5200 -2.371078 11.85428 
1 1 1   22    6   15 o   30.410   5.7283   11.107   3.6809   7.5452   5.1853   14.724   5.2261   25.342   8.5848   35.478   7.5864 -10.13598 11.45651 
1 1 1   22    6   16 f   21.377   5.7486   4.4681   3.5100   2.2593   5.1580   6.3732   4.7903   19.182   8.0237   23.572   8.2345 -4.389723 11.49726 
1 1 1   22    6   17 o   62.902   3.2542   43.361   3.7431   37.691   6.5312   46.134   4.5676   58.949   5.5397   66.855   3.4161 -7.905968 6.508311 
1 1 1   22    6   18 o   13.172   6.1821   0.0000   0.0000  ?   ?   -3.2140   4.1646  ?   ?    13.172   6.1821      ?      ? 
1 1 1   22    6   19 o   22.949   6.2317   6.1031   3.8565   2.6491   8.3536   7.0386   4.3475   21.864   9.6718   24.034   7.8607 -2.170065 12.46337 
1 1 1   22    6   20 o   21.726   6.1080   5.0702   3.9632  -0.8631   8.6963   6.6255   4.4525   20.106   9.2708   23.346   7.9550 -3.239332 12.21596 
1 1 1   22    6   21 o   22.593   6.4982   0.8127   3.9658   14.898   9.0156  -2.5665   4.4160   31.258   11.259   13.928   6.4922 17.33001 12.99644 
1 1 1   22    6   22 o   50.223   5.2759   28.397   4.3170   33.640   9.0995   26.874   4.9040   50.652   9.3324   49.794   4.9242 0.8572578 10.55188 
1 1 1   22    6   23 o   49.717   5.0963   24.834   4.2641   38.870   9.5766   21.363   4.7622   55.442   8.6366   43.991   5.4127 11.45115 10.19251 
1 1 1   22    6   24 o   37.491   6.5476   17.285   4.1676   22.700   9.2522   15.907   4.6680   38.263   11.313   36.719   6.5961 1.543278 13.09524 
1 1 1   22    6   25 o   44.307   6.2790   26.773   4.3734   26.080   9.6507   26.952   4.9061   39.343   11.529   49.271   4.9787 -9.927734 12.55798 
1 1 1   22    7    0 o   69.927   3.6286   49.797   5.0458   49.797   5.0458   49.797   5.0458   69.927   3.6286   69.927   3.6286 0.000000 0.000000 
1 1 1   22    7    1 o   69.806   2.5786   49.843   3.5913   48.280   5.2112   51.256   4.9562   68.703   3.7926   70.908   3.4948 -2.205132 5.157268 
1 1 1   22    7    2 o   61.283   2.8202   38.510   3.4566   38.259   4.8817   38.763   4.8950   61.079   3.9962   61.486   3.9806 -0.4068947 5.640481 
1 1 1   22    7    3 o  109.673   2.1498  120.834   4.6250  128.347   7.3837  115.983   5.9331  112.314   3.2871  107.033   2.7716 5.280922 4.299638 
1 1 1   22    7    4 o  108.621   2.1164  119.300   4.5533  122.753   6.9801  116.743   6.0074  109.885   3.1761  107.358   2.7979 2.527237 4.232702 
1 1 1   22    7    5 o   76.692   2.4024   59.974   3.6773   55.056   5.1523   65.080   5.2500   73.438   3.5079   79.946   3.2835 -6.507706 4.804858 
1 1 1   22    7    6 o   63.475   2.7028   41.405   3.4227   44.388   4.8183   38.368   4.8628   65.853   3.6583   61.096   3.9797 4.756943 5.405653 
1 1 1   22    7    7 o   55.496   3.4486   32.054   3.8129   33.149   5.6820   31.158   5.1427   56.272   5.0487   54.719   4.6992 1.552940 6.897177 
1 1 1   22    7    8 o   59.519   3.0709   36.942   3.6148   38.571   4.8394   34.885   5.4369   61.191   3.9543   57.846   4.6994 3.344604 6.141742 
1 1 1   22    7    9 o   33.782   4.9019   12.957   3.1958   14.040   4.3845   11.729   4.6680   35.602   6.3896   31.962   7.4357 3.639112 9.803899 
1 1 1   22    7   10 o   67.651   2.9041   46.721   3.8990   53.277   5.9815   41.876   5.1414   71.681   4.1723   63.621   4.0407 8.060291 5.808170 
1 1 1   22    7   11 o   29.835   4.7669   8.4591   3.2219   19.197   5.2185   1.8443   4.0957   42.059   6.2037   17.611   7.2392 24.44861 9.533748 
1 1 1   22    7   12 o   57.393   3.4195   34.684   3.9210   35.039   5.6853   34.363   5.4150   57.613   4.9340   57.173   4.7356 0.4402962 6.838916 
1 1 1   22    7   13 o   31.180   5.7917   11.667   3.7317   8.8447   5.2761   14.491   5.2788   27.171   8.6434   35.189   7.7115 -8.018049 11.58344 
1 1 1   22    7   14 o   20.607   5.5057   3.8500   3.1953   1.8383   4.4249   6.0420   4.6190   17.986   7.4715   23.227   8.0886 -5.241573 11.01134 
1 1 1   22    7   15 o   15.049   4.8948  -2.3535   3.4052  -3.8421   5.1527  -1.1992   4.5372   14.701   6.8959   15.397   6.9485 -0.6954269 9.789523 
1 1 1   22    7   16 o   24.573   5.9326   7.1591   3.5084   6.4645   5.2871   7.7056   4.6897   23.785   8.6164   25.362   8.1571 -1.577696 11.86513 
1 1 1   22    7   17 o   23.159   6.4931   5.2400   3.7383   6.3620   8.9262   5.0013   4.1168   25.049   10.520   21.268   7.6132 3.780895 12.98612 
1 1 1   22    7   18 o   32.323   6.4302   12.946   3.7241   14.558   8.7514   12.589   4.1153   31.604   11.121   33.041   6.4579 -1.436646 12.86035 
1 1 1   22    7   19 o   63.794   4.2965   43.594   4.2191   48.632   9.9208   42.482   4.6617   63.773   7.7782   63.815   3.6525 -0.4185486E-01 8.593065 
1 1 1   22    7   20 o   18.241   5.6447   0.8114   4.1121  -8.6030   8.3466   3.8289   4.7253   16.582   8.0407   19.900   7.9246 -3.317869 11.28948 
1 1 1   22    7   21 o   39.105   6.3276   19.847   4.3530   19.533   8.9004   19.946   4.9906   35.970   11.192   42.240   5.9075 -6.269413 12.65529 
1 1 1   22    7   22 o   16.809   5.6454  -3.6570   4.0405   1.0014   8.6542  -4.9555   4.5690   20.821   9.4702   12.798   6.1480 8.023064 11.29084 
1 1 1   22    7   23 o   24.142   6.7267   2.7796   3.9340   17.417   9.4694  -0.2738   4.3249   32.916   11.570   15.368   6.8651 17.54800 13.45343 
1 1 1   22    7   24 o   21.587   5.7202   5.4150   3.9595  -6.5963   8.5287   8.7150   4.4704   17.145   8.2762   26.029   7.8986 -8.883541 11.44043 
1 1 1   22    7   25 o   21.125   6.3578   5.2080   4.6495   1.5554   9.2787   6.4327   5.3727   20.247   9.4270   22.003   8.5332 -1.756432 12.71553 
1 1 1   22    8    0 o  100.008   2.8433  100.923   5.6769  100.923   5.6769  100.923   5.6769  100.008   2.8433  100.008   2.8433 0.000000 0.000000 
1 1 1   22    8    1 o   23.298   5.1185   5.3847   2.9458   1.4114   4.1068   9.5958   4.2279   17.413   7.2136   29.183   7.2637 -11.77038 10.23702 
1 1 1   22    8    2 o   87.767   2.1323   78.190   3.7418   75.563   5.2597   80.881   5.3242   86.261   3.0487   89.274   2.9819 -3.013046 4.264585 
1 1 1   22    8    3 o   12.837   4.2955  -4.2208   2.9234  -4.9062   4.3414  -3.6521   3.9543   12.865   6.1348   12.809   6.0141 0.5608845E-01 8.591001 
1 1 1   22    8    4 o   59.587   3.1054   37.186   3.6128   34.074   5.6111   39.390   4.7218   57.189   4.9057   61.985   3.8088 -4.795528 6.210702 
1 1 1   22    8    5 o   20.468   5.4122   3.7452   3.0153   5.1875   4.4118   2.4809   4.1306   22.346   7.8930   18.591   7.4074 3.755146 10.82443 
1 1 1   22    8    6 o   25.564   5.6805   6.9914   3.5609   11.357   5.0236   2.5828   5.0484   31.312   7.9934   19.816   8.0732 11.49543 11.36094 
1 1 1   22    8    7 o   51.111   3.7239   27.505   3.8037   28.006   5.5066   27.047   5.2603   51.518   5.3444   50.704   5.1873 0.8131371 7.447855 
1 1 1   22    8    8 o   38.693   4.9735   17.175   3.6575   13.721   5.5407   19.843   4.8691   34.203   8.1949   43.183   5.6378 -8.979694 9.946920 
1 1 1   22    8    9 o   90.237   2.1420   82.964   3.8648   80.608   5.4065   85.427   5.5268   88.921   3.0401   91.553   3.0184 -2.632019 4.283998 
1 1 1   22    8   10 o   50.588   3.7498   27.212   3.7791   29.971   5.3641   24.494   5.3251   53.284   5.0335   47.893   5.5594 5.390930 7.499542 
1 1 1   22    8   11 o   68.267   2.9429   48.393   4.0163   50.048   5.7812   46.850   5.5838   69.391   4.1657   67.142   4.1582 2.249130 5.885866 
1 1 1   22    8   12 o   54.736   3.4145   31.557   3.7289   31.810   5.4723   31.338   5.0948   54.846   4.9888   54.625   4.6634 0.2206192 6.829000 
1 1 1   22    8   13 o   22.467   5.5093   4.5563   3.4929  -0.6989   4.9865   9.6189   4.8942   16.562   7.3857   28.372   8.1769 -11.80994 11.01861 
1 1 1   22    8   14 o   27.293   5.3012   8.6537   3.4390   2.5240   4.9847   14.221   4.7506   19.340   7.9742   35.247   6.9875 -15.90763 10.60250 
1 1 1   22    8   15 o   61.312   3.1689   39.601   3.8437   38.960   5.8453   40.089   5.1019   60.639   4.8197   61.985   4.1154 -1.345795 6.337734 
1 1 1   22    8   16 o   18.396   5.2662   2.2892   3.1674  -0.7286   4.9245   4.4186   4.1366   16.254   7.2914   20.538   7.6003 -4.284590 10.53233 
1 1 1   22    8   17 o   60.630   4.3822   34.495   4.1486   52.689   10.323   30.990   4.5306   66.965   7.7076   54.295   4.1723 12.67006 8.764431 
1 1 1   22    8   18 o   38.114   6.2370   20.006   4.1605   15.309   9.0242   21.274   4.6885   32.022   11.291   44.207   5.3029 -12.18496 12.47409 
1 1 1   22    8   19 o   52.758   5.4426   33.925   4.0983   31.542   9.4719   34.474   4.5459   48.262   10.135   57.254   3.9700 -8.991840 10.88516 
1 1 1   22    8   20 o   31.322   6.8394   9.8757   3.9919   22.465   9.1131   6.8866   4.4406   38.957   11.135   23.687   7.9444 15.27008 13.67873 
1 1 1   22    8   21 o   40.229   5.7279   0.0000   0.0000  ?   ?    17.999   4.6085  ?   ?    40.229   5.7279      ?      ? 
1 1 1   22    8   22 o   18.206   5.6914   0.7852   4.1948  -7.6367   8.4912   3.5043   4.8247   16.930   8.1881   19.482   7.9073 -2.552174 11.38290 
1 1 1   22    8   23 o   27.131   7.1081   8.7085   4.7158   15.874   8.9868   5.9856   5.5398   31.757   11.260   22.504   8.6778 9.252188 14.21612 
1 1 1   22    8   24 o   18.867   6.1307   0.3710   4.7467   1.2530   9.2578   0.0565   5.5287   20.772   9.5730   16.962   7.6616 3.810347 12.26145 
1 1 1   22    9    0 o   9.7548   6.7408  -2.3244   4.1705  -2.3244   4.1705  -2.3244   4.1705   9.7548   6.7408   9.7548   6.7408 0.000000 0.000000 
1 1 1   22    9    1 o   41.916   3.6958   18.398   3.0934   19.835   4.4404   17.042   4.3120   43.552   5.0978   40.280   5.3525 3.272224 7.391664 
1 1 1   22    9    2 o   32.896   4.7051   11.987   2.9868   13.355   4.3143   10.728   4.1391   34.836   6.4342   30.956   6.8668 3.880228 9.410192 
1 1 1   22    9    3 o   88.782   2.1216   80.044   3.7657   77.976   5.2337   82.264   5.4224   87.600   2.9872   89.964   3.0136 -2.364006 4.243295 
1 1 1   22    9    4 o   56.116   3.3640   33.200   3.7160   27.214   5.3282   38.868   5.1851   50.893   5.2347   61.339   4.2266 -10.44661 6.728000 
1 1 1   22    9    5 o   82.248   2.6601   69.216   4.3639   72.810   6.4664   66.210   5.9136   84.156   3.8419   80.341   3.6803 3.814529 5.320271 
1 1 1   22    9    6 o   84.791   2.3428   73.324   3.9641   71.705   5.4042   75.210   5.8323   83.828   3.2234   85.755   3.4005 -1.927177 4.685520 
1 1 1   22    9    7 o   50.266   3.8196   28.050   3.6094   36.054   4.9145   18.677   5.3181   59.012   4.1640   41.519   6.4045 17.49374 7.639103 
1 1 1   22    9    8 o   74.088   3.3255   61.193   4.5241   45.615   7.4385   70.339   5.6995   65.338   5.6923   82.838   3.4401 -17.49999 6.651055 
1 1 1   22    9    9 f   34.546   5.3386   14.020   3.5462   12.591   5.5235   15.022   4.6253   32.440   8.4358   36.653   6.5453 -4.213257 10.67725 
1 1 1   22    9   10 o   21.614   5.9059   4.4279   3.6259   3.9600   5.0505   4.9256   5.2087   21.004   8.2466   22.224   8.4564 -1.220057 11.81176 
1 1 1   22    9   11 o   43.044   4.4349   20.313   3.6619   25.232   5.3546   15.992   5.0190   48.559   5.5135   37.529   6.9481 11.03061 8.869885 
1 1 1   22    9   12 o   26.485   6.1369   8.2862   3.7537   7.2650   5.1569   9.4370   5.4745   25.039   8.5612   27.930   8.7950 -2.890358 12.27380 
1 1 1   22    9   13 o   26.224   5.9839   8.1795   3.5755   7.6776   5.0593   8.6803   5.0538   25.531   8.4798   26.917   8.4453 -1.386335 11.96785 
1 1 1   22    9   14 o   47.343   3.9384   24.468   3.6547   19.629   5.2409   29.049   5.0991   42.320   6.1920   52.366   4.8687 -10.04524 7.876857 
1 1 1   22    9   15 o   25.668   5.1378   7.3487   3.5167  -1.0302   5.2933   13.969   4.7051   16.619   7.5023   34.718   7.0217 -18.09934 10.27563 
1 1 1   22    9   16 o   28.286   5.8401   9.9593   3.4154   9.2909   6.0697   10.269   4.1315   27.081   9.2874   29.491   7.0830 -2.409782 11.68013 
1 1 1   22    9   17 o   21.550   5.8124   5.1714   3.5479  -3.3986   8.7168   6.8731   3.8842   19.150   8.9803   23.949   7.3818 -4.798496 11.62489 
1 1 1   22    9   18 o   43.520   5.8410   21.011   3.7665   27.248   9.3055   19.789   4.1190   44.122   10.651   42.918   4.7986 1.203960 11.68191 
1 1 1   22    9   19 o   16.585   5.4389  -1.5701   4.0031  -8.3188   8.5509   0.3242   4.5302   16.900   8.1811   16.269   7.1692 0.6304836 10.87784 
1 1 1   22    9   20 o   23.681   6.6354   2.9286   4.2801   15.057   8.8182  -0.8093   4.8954   31.484   11.155   15.878   7.1887 15.60680 13.27081 
1 1 1   22    9   21 o   19.302   5.9025   2.1600   4.2209  -4.9316   8.5592   4.4388   4.8519   18.045   8.6071   20.559   8.0794 -2.514269 11.80503 
1 1 1   22    9   22 o   24.419   8.6177   0.0000   0.0000  ?   ?    7.6144   5.2581  ?   ?    24.419   8.6177      ?      ? 
1 1 1   22    9   23 o   32.381   6.4805   16.120   4.7902   8.3199   9.2235   19.000   5.6054   25.282   10.660   39.480   7.3730 -14.19758 12.96110 
1 1 1   22    9   24 o   16.840   5.7036  -3.9511   4.5832   1.4370   9.0263  -5.8227   5.3200   20.362   9.4100   13.317   6.4479 7.044521 11.40719 
1 1 1   22   10    0 o   56.743   4.4012   33.347   4.9355   33.347   4.9355   33.347   4.9355   56.743   4.4012   56.743   4.4012 0.000000 0.000000 
1 1 1   22   10    1 o   47.783   4.0180   21.647   3.6217   16.552   4.3371   33.384   6.5825   39.580   5.4789   55.985   5.8787 -16.40508 8.036056 
1 1 1   22   10    2 o   21.926   5.6128   4.2305   3.2862   1.5738   4.3621   7.7171   4.9972   17.852   7.4173   26.001   8.4261 -8.148342 11.22566 
1 1 1   22   10    3 o   59.642   3.0226   35.783   3.5532   30.447   4.5839   43.816   5.6241   54.252   4.2246   65.031   4.3242 -10.77895 6.045275 
1 1 1   22   10    4 o   16.649   5.0540   0.3801   3.0642   1.6513   4.2581  -0.9853   4.4130   17.750   7.3488   15.548   6.9403 2.202724 10.10803 
1 1 1   22   10    5 o   71.288   2.8234   52.471   3.9955   52.321   6.0185   52.589   5.3426   71.058   4.2349   71.518   3.7351 -0.4597244 5.646708 
1 1 1   22   10    6 o   35.703   4.7162   14.336   3.2525   16.221   4.4267   12.123   4.7949   38.992   5.6764   32.413   7.5332 6.579536 9.432451 
1 1 1   22   10    7 o   41.948   3.9148   18.658   3.2710   17.755   4.3950   19.779   4.8975   40.891   5.3741   43.005   5.6941 -2.114799 7.829631 
1 1 1   22   10    8 o   39.017   4.7556   17.119   3.5622   13.547   5.0546   20.643   5.0210   34.158   7.5977   43.876   5.7218 -9.717247 9.511236 
1 1 1   22   10    9 o   31.970   5.6661   12.077   3.6301   10.471   5.0407   13.807   5.2321   29.618   8.2230   34.322   7.7975 -4.704569 11.33216 
1 1 1   22   10   10 o   36.229   5.7161   15.310   3.9490   16.545   6.4103   14.554   5.0133   36.912   8.7958   35.547   7.3025 1.365402 11.43211 
1 1 1   22   10   11 o   24.070   5.8692   6.2936   3.5838   3.4218   5.0307   9.2527   5.1066   20.367   8.1533   27.773   8.4447 -7.405233 11.73836 
1 1 1   22   10   12 o   16.259   5.1570  -0.9428   3.4780  -1.3407   5.1350  -0.6055   4.7274   16.306   7.3738   16.213   7.2117 0.9383583E-01 10.31410 
1 1 1   22   10   13 o   19.313   5.4862   2.9767   3.2289   2.3605   4.9785   3.4240   4.2421   19.136   7.9358   19.490   7.5774 -0.3532658 10.97242 
1 1 1   22   10   14 o   27.372   6.7694   9.4531   4.5353   10.391   5.4468   7.3327   8.1898   28.957   8.7048   25.786   10.369 3.170540 13.53885 
1 1 1   22   10   15 o   23.032   5.7465   5.8912   3.4081   8.3691   4.8616   3.4969   4.7789   26.160   8.2944   19.905   7.9556 6.254688 11.49299 
1 1 1   22   10   16 o   21.473   6.0134   4.2401   4.0611   0.6012   6.1385   7.0725   5.4157   18.686   8.2751   24.261   8.7273 -5.575396 12.02673 
1 1 1   22   10   17 o   36.248   5.8049   15.968   4.4108   24.929   6.6200   8.8140   5.9149   46.318   7.1463   26.177   9.1497 20.14088 11.60975 
1 1 1   22   10   18 o   21.788   6.5850   2.4006   4.3579   9.4822   9.1046   0.2960   4.9634   26.725   10.857   16.851   7.4546 9.873430 13.17007 
1 1 1   22   10   19 o   23.596   6.8080   5.6565   4.4606   8.6483   9.2252   4.7436   5.0959   26.055   10.804   21.138   8.2872 4.917034 13.61598 
1 1 1   22   10   20 o   26.940   7.4377   9.8440   5.6520   10.811   9.4515   9.3055   7.0518   27.543   11.113   26.337   9.8880 1.206568 14.87536 
1 1 1   22   10   21 o   20.851   6.4791   1.4072   4.8447   7.7645   8.7654  -1.3890   5.8133   25.037   10.465   16.665   7.6412 8.372164 12.95816 
1 1 1   22   10   22 o   20.033   6.3785   0.1473   5.6998  -6.7793   8.9000   4.9637   7.4215   17.630   8.4965   22.436   9.5157 -4.805655 12.75692 
1 1 1   22   10   23 o   26.832   9.9414   0.0000   0.0000  ?   ?    10.472   7.0816  ?   ?    26.832   9.9414      ?      ? 
1 1 1   22   10   24 o   26.329   8.8877   0.0000   0.0000  ?   ?    10.224   5.5577  ?   ?    26.329   8.8877      ?      ? 
1 1 1   22   11    0 o   14.731   8.7330   2.9618   4.3697   2.9618   4.3697   2.9618   4.3697   14.731   8.7330   14.731   8.7330 0.000000 0.000000 
1 1 1   22   11    1 o   26.981   5.4735   8.4622   3.2129   10.712   4.4281   5.9612   4.6689   30.571   7.3269   23.392   8.1335 7.179277 10.94704 
1 1 1   22   11    2 o   19.999   5.4805   3.1283   3.2807   0.5164   4.7817   5.4512   4.5094   17.394   7.5140   22.604   7.9802 -5.209763 10.96101 
1 1 1   22   11    3 o   22.591   5.0009   4.1527   3.1146  -1.8303   4.3032   10.735   4.5137   14.667   6.6730   30.516   7.4503 -15.84876 10.00178 
1 1 1   22   11    4 f   44.471   3.9620   21.407   3.4329   16.351   4.8954   26.299   4.8151   38.856   6.2995   50.087   4.8068 -11.23071 7.923963 
1 1 1   22   11    5 o   48.200   3.4908   24.427   3.2760   17.773   4.4802   32.072   4.8024   40.867   5.4815   55.534   4.3239 -14.66753 6.981553 
1 1 1   22   11    6 o   39.559   4.7692   17.209   3.6721   20.081   5.4867   14.879   4.9421   42.936   6.3894   36.181   7.0822 6.754814 9.538464 
1 1 1   22   11    7 o   23.614   5.6485   5.6630   3.2835   2.9147   4.3185   9.4291   5.0552   19.097   7.5850   28.130   8.3720 -9.033371 11.29701 
1 1 1   22   11    8 o   16.006   5.0351  -3.2810   3.3522   3.2374   5.4354  -7.2822   4.2585   20.605   8.3828   11.407   5.5802 9.198099 10.07025 
1 1 1   22   11    9 o   23.619   5.8603   6.0362   3.5033   3.9553   4.8562   8.2945   5.0589   20.793   8.1026   26.445   8.4688 -5.652481 11.72057 
1 1 1   22   11   10 o   16.850   5.3778  -2.1532   4.0580   1.4518   5.2839  -7.3365   6.3359   18.745   7.9924   14.954   7.1975 3.791270 10.75558 
1 1 1   22   11   11 o   26.128   6.1858   8.1872   3.9464   10.209   5.1388   5.2805   6.1616   29.093   8.3767   23.163   9.1042 5.930025 12.37156 
1 1 1   22   11   12 o   16.699   5.3946  -1.9984   4.0358  -2.3393   5.6512  -1.6436   5.7655   16.397   7.5248   17.001   7.7320 -0.6039200 10.78920 
1 1 1   22   11   13 o   19.946   6.0158   2.1122   4.2386   2.6743   5.8341   1.4838   6.1683   20.258   8.5065   19.635   8.5087 0.6226635 12.03160 
1 1 1   22   11   14 o   38.028   5.4830   16.749   3.8836   19.099   6.5789   15.492   4.8113   39.369   8.5931   36.686   6.8126 2.683208 10.96594 
1 1 1   22   11   15 o   20.569   5.7151   4.1254   3.4830   1.4184   6.1165   5.4243   4.2370   19.290   8.4169   21.849   7.7333 -2.558512 11.43011 
1 1 1   22   11   16 o   71.595   3.4182   53.904   4.8356   62.301   7.5929   48.175   6.2719   76.029   4.9934   67.161   4.6693 8.867264 6.836419 
1 1 1   22   11   17 o   22.516   5.9316   4.9882   3.3630   9.1126   6.1481   3.2274   4.0172   26.405   9.3186   18.627   7.3416 7.777964 11.86319 
1 1 1   22   11   18 f   48.960   5.6011   25.906   4.2092   34.892   9.8664   23.907   4.6540   50.899   10.050   47.021   4.9489 3.878422 11.20230 
1 1 1   22   11   19 o   18.279   5.9932  -1.6212   3.9180   4.0117   9.1998  -2.8692   4.3304   22.983   10.160   13.575   6.3594 9.407640 11.98642 
1 1 1   22   11   20 o   20.688   6.2824   3.0997   3.7599   5.0403   9.0380   2.6936   4.1347   23.379   10.216   17.997   7.3149 5.381880 12.56473 
1 1 1   22   11   21 o   19.393   8.0157   0.0000   0.0000  ?   ?    3.2224   5.0531  ?   ?    19.393   8.0157      ?      ? 
1 1 1   22   11   22 o   26.526   8.5081   0.0000   0.0000  ?   ?    9.2503   5.1045  ?   ?    26.526   8.5081      ?      ? 
1 1 1   22   11   23 o   21.724   8.3999   0.0000   0.0000  ?   ?    5.9269   5.1981  ?   ?    21.724   8.3999      ?      ? 
1 1 1   22   12    0 o   43.074   5.6702   19.536   4.8621   19.536   4.8621   19.536   4.8621   43.074   5.6702   43.074   5.6702 0.000000 0.000000 
1 1 1   22   12    1 o   36.049   4.6621   14.471   3.2504   11.131   4.5300   18.015   4.6664   31.049   7.3913   41.048   5.6841 -9.998619 9.324168 
1 1 1   22   12    2 o   40.574   4.4528   18.184   3.4389   13.809   4.8037   22.783   4.9252   34.805   7.1464   46.342   5.3140 -11.53655 8.905573 
1 1 1   22   12    3 o   16.384   5.0810  -0.5678   3.2499  -2.5534   4.4467   1.7090   4.7616   14.375   6.6286   18.393   7.7024 -4.017879 10.16198 
1 1 1   22   12    4 o   22.292   5.8405   5.1063   3.4399   4.9064   4.6039   5.3589   5.1757   21.826   8.0273   22.759   8.4856 -0.9329529 11.68091 
1 1 1   22   12    5 o   21.459   5.8420   4.3212   3.6157   5.7538   4.7200   2.2865   5.6249   22.969   8.1589   19.949   8.3636 3.019737 11.68403 
1 1 1   22   12    6 o   20.206   5.9003   2.5824   3.8703   4.1988   5.7824   1.2705   5.2093   21.890   8.7503   18.522   7.9177 3.368368 11.80069 
1 1 1   22   12    7 o   47.472   4.0457   22.852   3.7300   31.384   6.1977   18.006   4.6706   54.014   5.7371   40.929   5.7058 13.08508 8.091328 
1 1 1   22   12    8 o   63.048   3.9127   42.525   4.9165   43.100   7.2769   42.042   6.6687   63.272   5.7504   62.823   5.3075 0.4493256 7.825432 
1 1 1   22   12    9 o   21.402   6.2123   3.1357   4.3302   0.8012   5.9599   5.7458   6.3020   19.056   8.3117   23.748   9.2351 -4.691244 12.42465 
1 1 1   22   12   10 o   78.482   3.9535   66.612   5.8646   67.693   7.2629   64.587   9.9419   80.345   4.5198   76.619   6.4879 3.726074 7.907013 
1 1 1   22   12   11 o   45.695   4.3665   22.626   3.9014   23.931   6.2609   21.797   4.9883   46.378   6.7498   45.011   5.5412 1.367615 8.732967 
1 1 1   22   12   12 o   94.721   2.6115   93.231   4.7641   91.579   7.8219   94.205   6.0068   93.597   4.1785   95.844   3.1336 -2.246658 5.222976 
1 1 1   22   12   13 o   24.826   6.0362   6.4498   3.6444   11.304   6.0036   3.6174   4.5859   29.762   9.1781   19.890   7.8426 9.872738 12.07247 
1 1 1   22   12   14 o   48.244   4.3257   25.331   3.8012   26.978   7.0279   24.650   4.5193   48.358   7.2665   48.129   4.6950 0.2287140 8.651313 
1 1 1   22   12   15 o   36.185   5.2161   15.316   3.5957   17.609   5.6738   13.777   4.6483   38.206   7.6954   34.165   7.0435 4.041950 10.43215 
1 1 1   22   12   16 o   15.949   5.2468  -4.0563   4.0091   1.2617   6.3341  -7.6107   5.1783   19.197   8.4657   12.702   6.2005 6.494347 10.49356 
1 1 1   22   12   17 o   39.177   5.8894   19.247   4.4597   19.177   6.5763   19.306   6.0682   38.728   8.7030   39.626   7.9370 -0.8972511 11.77872 
1 1 1   22   12   18 o   22.475   9.5336   0.0000   0.0000  ?   ?    4.7046   7.4511  ?   ?    22.475   9.5336      ?      ? 
1 1 1   22   12   19 o   21.650   8.7120   0.0000   0.0000  ?   ?    4.9308   5.7862  ?   ?    21.650   8.7120      ?      ? 
1 1 1   22   12   20 o   14.729   6.9782   0.0000   0.0000  ?   ?   -4.1240   5.5229  ?   ?    14.729   6.9782      ?      ? 
1 1 1   22   12   21 o   21.721   9.4199   0.0000   0.0000  ?   ?    3.8688   7.5711  ?   ?    21.721   9.4199      ?      ? 
1 1 1   22   12   22 o   21.490   9.3483   0.0000   0.0000  ?   ?    4.1961   7.4991  ?   ?    21.490   9.3483      ?      ? 
1 1 1   22   13    0 o   16.346   9.1960   4.1910   4.5055   4.1910   4.5055   4.1910   4.5055   16.346   9.1960   16.346   9.1960 0.000000 0.000000 
1 1 1   22   13    1 o   16.750   5.2734  -0.8514   3.5342  -1.9976   4.6334   0.7432   5.4652   15.071   6.8750   18.429   7.9981 -3.358032 10.54677 
1 1 1   22   13    2 o   16.413   5.1754  -1.3056   3.6009   1.3586   4.7608  -4.8675   5.5046   18.009   7.6289   14.817   6.9957 3.192133 10.35086 
1 1 1   22   13    3 o   18.630   5.3881   2.1306   3.2832   3.8156   4.3005  -0.2237   5.0834   20.146   7.6787   17.113   7.5606 3.033249 10.77613 
1 1 1   22   13    4 o   16.340   5.1650  -0.8879   3.4384  -1.6682   4.6465   0.0566   5.1121   15.309   6.9569   17.371   7.6361 -2.061542 10.32995 
1 1 1   22   13    5 o   17.133   5.2766   0.2982   3.4131   1.3732   4.5315  -1.1111   5.1886   17.686   7.4650   16.581   7.4595 1.105085 10.55318 
1 1 1   22   13    6 o   19.948   5.3605   3.1035   3.1627   6.3360   4.5101  -0.0242   4.4364   23.640   8.0064   16.256   7.1300 7.383518 10.72094 
1 1 1   22   13    7 o   19.193   6.2184  -3.2699   4.8172   3.3923   9.0095  -5.9369   5.7004   23.799   10.298   14.586   6.9733 9.212988 12.43684 
1 1 1   22   13    8 o   31.688   6.3055   12.106   4.2487   15.989   6.3200   8.9044   5.7391   36.204   8.8015   27.172   9.0316 9.031429 12.61096 
1 1 1   22   13    9 o   28.581   6.0603   9.9686   3.7151   9.3626   5.9242   10.361   4.7694   27.679   9.1761   29.483   7.9190 -1.804098 12.12067 
1 1 1   22   13   10 o   24.911   6.1339   6.3328   4.0001   11.601   6.0494   2.2396   5.3322   30.422   9.1795   19.399   8.1386 11.02221 12.26787 
1 1 1   22   13   11 o   19.494   5.7408   2.6250   3.5936   1.3291   6.3184   3.2446   4.3691   19.664   8.5675   19.323   7.6437 0.3402023 11.48161 
1 1 1   22   13   12 o   38.752   5.8248   18.300   4.3803   16.653   6.2704   19.871   6.1217   36.602   8.6850   40.902   7.7643 -4.300423 11.64959 
1 1 1   22   13   13 o   46.786   5.0159   25.230   4.4534   32.380   6.4848   18.848   6.1267   54.147   5.9881   39.424   8.0486 14.72249 10.03184 
1 1 1   22   13   14 o   26.757   7.0079   9.0948   4.8023   10.033   8.3767   8.6355   5.8610   27.447   10.653   26.067   9.1082 1.379435 14.01575 
1 1 1   22   13   15 o   45.453   6.2919   28.153   5.1020   20.611   8.9916   31.734   6.1960   37.384   11.174   53.521   5.7883 -16.13787 12.58381 
1 1 1   22   13   16 o   26.962   6.8839   8.1010   3.9812   13.966   9.0492   6.6931   4.4334   30.483   11.249   23.441   7.9380 7.041779 13.76785 
1 1 1   22   13   17 o   25.355   7.5933   0.0000   0.0000  ?   ?    7.9240   4.1498  ?   ?    25.355   7.5933      ?      ? 
1 1 1   22   13   18 o   60.423   4.0765   0.0000   0.0000  ?   ?    38.580   4.9263  ?   ?    60.423   4.0765      ?      ? 
1 1 1   22   13   19 o   37.522   5.6546   0.0000   0.0000  ?   ?    15.664   4.2434  ?   ?    37.522   5.6546      ?      ? 
1 1 1   22   13   20 o   36.588   6.0312   0.0000   0.0000  ?   ?    15.116   4.4133  ?   ?    36.588   6.0312      ?      ? 
1 1 1   22   13   21 o   25.421   8.4170   0.0000   0.0000  ?   ?    8.4682   4.9846  ?   ?    25.421   8.4170      ?      ? 
1 1 1   22   13   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   14    0 o   16.712   9.9375   4.0789   5.6869   4.0789   5.6869   4.0789   5.6869   16.712   9.9375   16.712   9.9375 0.000000 0.000000 
1 1 1   22   14    1 o   30.280   6.1835   11.121   3.9642   12.476   5.7344   9.8821   5.4862   32.008   8.7220   28.552   8.7674 3.455776 12.36694 
1 1 1   22   14    2 o   65.211   4.6444   0.0000   0.0000  ?   ?    44.646   6.0572  ?   ?    65.211   4.6444      ?      ? 
1 1 1   22   14    3 o   34.728   5.9621   14.539   4.1044   13.524   5.9227   15.476   5.6933   33.299   8.7707   36.156   8.0786 -2.857613 11.92429 
1 1 1   22   14    4 o  101.031   2.6283  105.114   5.3043   98.616   7.3192  112.303   7.6979   97.725   3.7448  104.336   3.6890 -6.610222 5.256633 
1 1 1   22   14    5 o   20.335   6.3325   0.1190   4.7023  -1.8164   5.7122   4.1878   8.2823   16.880   7.6821   23.789   10.069 -6.909248 12.66500 
1 1 1   22   14    6 o   72.009   3.3806   54.875   4.8104   56.335   6.3927   52.967   7.3039   73.434   4.3526   70.585   5.1739 2.849640 6.761266 
1 1 1   22   14    7 o   51.131   5.0201   0.0000   0.0000  ?   ?    27.726   5.1337  ?   ?    51.131   5.0201      ?      ? 
1 1 1   22   14    8 o   18.576   5.5278   1.3268   3.7479  -5.5676   6.8750   4.2423   4.4707   16.437   7.7866   20.714   7.8484 -4.277308 11.05569 
1 1 1   22   14    9 o   64.201   4.0094   45.643   4.4735   42.129   8.5719   46.958   5.2443   61.173   7.0062   67.228   3.9004 -6.055069 8.018743 
1 1 1   22   14   10 o   59.366   5.3293   40.537   6.2556   40.919   9.5628   40.251   8.2706   58.999   8.1042   59.733   6.9230 -0.7343521 10.65860 
1 1 1   22   14   11 o   40.774   6.6713   21.300   5.0355   20.613   9.4337   21.574   5.9548   37.851   11.472   43.697   6.8138 -5.845825 13.34266 
1 1 1   22   14   12 o   31.667   5.6771   14.273   3.7176   5.9930   7.8709   16.650   4.2177   24.163   9.9966   39.170   5.3838 -15.00713 11.35420 
1 1 1   22   14   13 o   57.302   4.5171   35.902   4.2524   38.791   9.1215   35.099   4.8067   56.886   8.0174   57.718   4.1639 -0.8320656 9.034194 
1 1 1   22   14   14 o   36.078   6.3365   15.165   3.9576   20.697   8.4701   13.620   4.4762   38.107   10.685   34.050   6.8137 4.056515 12.67298 
1 1 1   22   14   15 o   18.978   5.9017  -4.1090   3.6244   10.210   8.2321  -7.5521   4.0367   27.273   10.566   10.683   5.2620 16.58982 11.80334 
1 1 1   22   14   16 o   52.932   4.8684   30.367   4.0632   35.978   9.3503   29.061   4.5114   53.554   8.7297   52.309   4.3122 1.245270 9.736720 
1 1 1   22   14   17 o   36.029   6.4241   15.737   3.9499   20.037   8.8374   14.664   4.4155   36.550   11.108   35.508   6.4562 1.042255 12.84823 
1 1 1   22   14   18 o   28.607   7.4468   0.0000   0.0000  ?   ?    10.110   4.3015  ?   ?    28.607   7.4468      ?      ? 
1 1 1   22   14   19 o   23.574   7.8247   0.0000   0.0000  ?   ?    6.8958   4.3078  ?   ?    23.574   7.8247      ?      ? 
1 1 1   22   14   20 f   13.186   6.3960   0.0000   0.0000  ?   ?   -6.5847   5.2891  ?   ?    13.186   6.3960      ?      ? 
1 1 1   22   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22   15    0 o   33.222   9.5307   14.321   5.4843   14.321   5.4843   14.321   5.4843   33.222   9.5307   33.222   9.5307 0.000000 0.000000 
1 1 1   22   15    1 o   27.555   6.0807   9.1445   3.7134   8.9249   5.2966   9.3569   5.2075   27.246   8.6595   27.865   8.5389 -0.6184483 12.16136 
1 1 1   22   15    2 o   22.485   6.0628   5.0895   3.7965   4.1726   5.3403   6.0265   5.3982   21.422   8.4579   23.548   8.6887 -2.126495 12.12562 
1 1 1   22   15    3 o   56.083   3.8050   33.502   4.2605   31.122   5.8471   36.197   6.2207   53.939   5.4201   58.226   5.3418 -4.286457 7.610037 
1 1 1   22   15    4 o   31.822   7.1088   12.008   4.7926   9.8011   5.7895   16.812   8.5427   28.279   9.0601   35.365   10.957 -7.086412 14.21755 
1 1 1   22   15    5 f   24.178   6.5202   6.3856   4.4316   8.0179   5.2806   2.4984   8.1492   25.946   8.6633   22.410   9.7466 3.536356 13.04031 
1 1 1   22   15    6 o   59.577   4.4373   37.068   4.4236   42.635   9.4570   35.509   5.0049   60.886   7.7662   58.267   4.2948 2.618885 8.874574 
1 1 1   22   15    7 f   30.181   6.6219   10.770   4.0449   13.564   7.8766   9.7699   4.7140   31.869   10.581   28.494   7.9655 3.375271 13.24385 
1 1 1   22   15    8 o   45.182   6.6909   0.0000   0.0000  ?   ?    22.834   6.0462  ?   ?    45.182   6.6909      ?      ? 
1 1 1   22   15    9 o   24.946   6.2649   7.1447   4.7125  -3.5321   8.4847   11.908   5.6669   19.112   8.9435   30.779   8.7756 -11.66724 12.52985 
1 1 1   22   15   10 o   23.382   6.5359   2.5609   3.8885   13.544   8.6787  -0.1977   4.3496   31.023   11.059   15.742   6.9692 15.28099 13.07179 
1 1 1   22   15   11 o   24.354   6.2460   7.3255   4.0428   2.9415   7.7370   8.9721   4.7416   21.786   9.4864   26.921   8.1277 -5.135660 12.49202 
1 1 1   22   15   12 o   27.032   6.2140   9.7930   3.7155   5.3534   8.9488   10.718   4.0842   23.982   10.319   30.082   6.9270 -6.100163 12.42800 
1 1 1   22   15   13 o   22.223   6.1001   5.5225   3.7003   2.9743   7.7165   6.2834   4.2167   21.557   9.4294   22.890   7.7415 -1.333296 12.20020 
1 1 1   22   15   14 o   20.473   5.9825   3.7783   3.6012   2.1207   7.8361   4.2221   4.0547   21.034   9.3278   19.912   7.4935 1.121740 11.96500 
1 1 1   22   15   15 o   25.556   5.5834   9.1787   3.7276  -1.6649   8.1140   12.080   4.1967   19.154   8.8786   31.957   6.7726 -12.80256 11.16687 
1 1 1   22   15   16 f   22.786   6.6695   2.9335   3.8800   12.880   9.4214   0.9020   4.2578   29.218   11.306   16.355   7.0781 12.86291 13.33909 
1 1 1   22   15   17 o   15.537   5.2655  -3.0684   3.7644  -9.0451   9.1692  -1.8569   4.1283   17.205   8.3694   13.869   6.3920 3.336049 10.53107 
1 1 1   22   15   18 o   30.205   6.9352   10.538   3.8474   17.957   9.6278   9.1279   4.1970   33.308   11.670   27.102   7.4959 6.205896 13.87031 
1 1 1   22   15   19 o   24.658   10.353   0.0000   0.0000  ?   ?    7.4412   8.6400  ?   ?    24.658   10.353      ?      ? 
1 1 1   22   15   20 o   25.487   10.581   0.0000   0.0000  ?   ?    9.4191   8.8653  ?   ?    25.487   10.581      ?      ? 
1 1 1   22   16    0 o   17.050   9.9313   4.5252   5.4922   4.5252   5.4922   4.5252   5.4922   17.050   9.9313   17.050   9.9313 0.000000 0.000000 
1 1 1   22   16    1 o   24.420   6.0481   6.8407   3.6766   8.0886   5.2136   5.6063   5.1854   25.999   8.6082   22.840   8.4981 3.158604 12.09622 
1 1 1   22   16    2 o   29.532   6.3071   10.793   4.0660   12.283   5.7653   9.3181   5.7351   31.508   8.8094   27.555   9.0284 3.952772 12.61419 
1 1 1   22   16    3 o   37.051   6.2184   16.810   4.3935   16.671   5.4493   17.070   7.4267   37.810   7.4721   36.293   9.9420 1.517246 12.43687 
1 1 1   22   16    4 o   21.000   6.2049   1.6743   4.2631  -1.3221   5.2580   7.4232   7.2830   16.414   7.4399   25.585   9.9324 -9.171167 12.40986 
1 1 1   22   16    5 o   34.548   5.2586   13.764   3.5073   16.480   5.3847   11.763   4.6224   37.535   7.4374   31.562   7.4363 5.972734 10.51729 
1 1 1   22   16    6 o   35.180   6.2208   14.052   4.0136   19.298   7.6896   12.088   4.7054   38.436   9.9339   31.924   7.4906 6.511801 12.44154 
1 1 1   22   16    7 o   23.949   6.8128   5.7290   4.6683   7.1083   8.6299   5.1584   5.5506   25.596   10.513   22.303   8.6683 3.292946 13.62557 
1 1 1   22   16    8 o   52.199   5.8406   0.0000   0.0000  ?   ?    29.896   6.0975  ?   ?    52.199   5.8406      ?      ? 
1 1 1   22   16    9 o   25.149   6.0346   8.3265   3.9136  -0.3735   8.9358   10.391   4.3533   20.887   9.5335   29.410   7.4013 -8.523876 12.06929 
1 1 1   22   16   10 o   59.927   4.2960   40.757   4.2727   38.072   8.7027   41.610   4.9045   56.795   7.6615   63.058   3.8888 -6.263321 8.591919 
1 1 1   22   16   11 o   27.706   6.0589   10.690   4.1475   3.2865   7.7999   13.609   4.8972   21.873   9.5246   33.540   7.4915 -11.66697 12.11777 
1 1 1   22   16   12 o   51.668   4.3272   24.917   3.7741   40.809   8.5434   21.064   4.2069   59.040   7.2353   44.296   4.7486 14.74443 8.654408 
1 1 1   22   16   13 o   39.303   5.7670   17.470   3.7656   22.427   8.1512   16.125   4.2458   40.353   10.111   38.254   5.5495 2.098896 11.53396 
1 1 1   22   16   14 o   27.672   5.4159   11.311   3.7698  -2.5435   8.9834   14.272   4.1531   19.527   9.1495   35.818   5.7976 -16.29097 10.83174 
1 1 1   22   16   15 o   20.705   6.1851   3.6905   3.7817   1.9685   9.0543   4.0544   4.1621   21.713   9.8065   19.696   7.5404 2.016657 12.37029 
1 1 1   22   16   16 o   31.372   6.5466   13.070   3.8553   13.434   9.3689   12.995   4.2301   29.512   11.309   33.232   6.5989 -3.720280 13.09327 
1 1 1   22   16   17 o   18.083   5.6512   1.4511   3.6077  -2.8615   8.3012   2.4554   4.0058   18.598   8.7290   17.567   7.1799 1.031296 11.30245 
1 1 1   22   16   18 o   24.659   7.3323   7.3774   6.1496   6.5573   8.7448   8.1797   8.6497   24.089   10.277   25.229   10.461 -1.139860 14.66461 
1 1 1   22   16   19 o   19.489   9.0625   0.0000   0.0000  ?   ?   -0.6010   8.5396  ?   ?    19.489   9.0625      ?      ? 
1 1 1   22   16   20 o   27.272   10.945   0.0000   0.0000  ?   ?    13.286   9.0987  ?   ?    27.272   10.945      ?      ? 
1 1 1   22   17    0 o   46.647   6.0983   23.884   5.5348   23.884   5.5348   23.884   5.5348   46.647   6.0983   46.647   6.0983 0.000000 0.000000 
1 1 1   22   17    1 o   75.419   3.1255   59.868   4.7141   59.229   6.6710   60.505   6.6625   74.993   4.4477   75.844   4.3923 -0.8509979 6.250929 
1 1 1   22   17    2 o   30.664   6.6007   12.086   4.3761   12.369   5.5899   11.637   7.0334   31.527   8.6204   29.801   9.9982 1.726452 13.20139 
1 1 1   22   17    3 o   34.439   6.7280   13.594   4.5803   9.9095   5.5005   21.927   8.2720   28.148   8.8064   40.730   10.174 -12.58181 13.45592 
1 1 1   22   17    4 o   19.234   5.7262   1.7201   3.8600   4.6922   5.5639  -1.0377   5.3595   21.812   8.6265   16.657   7.5327 5.155191 11.45238 
1 1 1   22   17    5 o   21.131   5.6888   4.1065   3.3657   7.0704   5.2501   2.0384   4.3855   24.358   8.6096   17.905   7.4380 6.453121 11.37758 
1 1 1   22   17    6 o   26.211   6.3876   8.6327   4.5391   2.2517   7.4612   12.382   5.7192   21.197   9.2720   31.225   8.7883 -10.02868 12.77517 
1 1 1   22   17    7 o   37.811   6.0185   16.455   3.9672   21.044   8.0009   14.959   4.5683   39.580   10.078   36.041   6.5820 3.538254 12.03706 
1 1 1   22   17    8 f   23.888   7.8538   0.0000   0.0000  ?   ?    6.8877   4.3398  ?   ?    23.888   7.8538      ?      ? 
1 1 1   22   17    9 o   38.074   5.7148   17.263   3.9638   18.973   7.2984   16.547   4.7207   37.697   9.6413   38.451   6.1387 -0.7537003 11.42969 
1 1 1   22   17   10 o   31.742   6.4074   12.520   3.8193   14.828   8.0444   11.849   4.3396   31.981   10.693   31.504   7.0630 0.4773273 12.81489 
1 1 1   22   17   11 o   32.107   6.3566   14.511   4.1734   10.558   8.5638   15.741   4.7794   27.571   10.757   36.644   6.7765 -9.073164 12.71319 
1 1 1   22   17   12 o   36.165   6.1593   14.845   3.7520   21.105   8.3037   13.239   4.2058   38.585   10.487   33.744   6.4624 4.840054 12.31859 
1 1 1   22   17   13 o   40.720   5.9825   21.510   3.9105   19.385   8.5824   22.067   4.3930   36.222   10.935   45.218   4.8576 -8.995338 11.96501 
1 1 1   22   17   14 o   22.755   5.8379   6.4782   3.8225  -3.7562   8.8253   8.8415   4.2409   18.816   8.8761   26.695   7.5854 -7.879953 11.67577 
1 1 1   22   17   15 o   47.090   5.9830   25.463   5.0665   34.908   9.6073   21.824   5.9632   50.931   9.7806   43.249   6.8939 7.681881 11.96602 
1 1 1   22   17   16 o   45.502   6.8510   27.966   6.2408   38.131   9.1446   19.104   8.5383   55.422   8.2500   35.582   10.940 19.83958 13.70194 
1 1 1   22   17   17 o   34.196   7.8592   18.026   6.3192   22.609   9.0951   13.750   8.7863   38.550   11.159   29.843   11.070 8.706480 15.71838 
1 1 1   22   17   18 o   37.420   7.9860   22.523   6.4964   23.376   8.7978   21.500   9.6337   39.046   10.871   35.793   11.701 3.253494 15.97194 
1 1 1   22   17   19 o   16.976   8.2664   0.0000   0.0000  ?   ?   -6.7447   8.9988  ?   ?    16.976   8.2664      ?      ? 
1 1 1   22   18    0 o   63.999   5.0014   43.162   6.3249   43.162   6.3249   43.162   6.3249   63.999   5.0014   63.999   5.0014 0.000000 0.000000 
1 1 1   22   18    1 o   26.852   8.6368   0.0000   0.0000  ?   ?    9.0224   5.2574  ?   ?    26.852   8.6368      ?      ? 
1 1 1   22   18    2 o   44.173   5.9046   24.469   4.6259   25.809   5.5768   21.513   8.2824   48.503   5.7489   39.843   10.315 8.660545 11.80920 
1 1 1   22   18    3 o   15.867   5.0530  -2.6774   3.5417   2.5852   5.2986  -6.9277   4.7618   19.379   8.1207   12.355   6.0156 7.024042 10.10603 
1 1 1   22   18    4 o   17.519   5.4461   0.2014   3.7395   2.2674   5.4361  -1.6545   5.1523   19.203   8.1443   15.835   7.2326 3.367846 10.89222 
1 1 1   22   18    5 o   43.065   6.1024   19.722   4.9004   35.224   9.1390   13.467   5.8056   53.685   8.5117   32.446   8.7469 21.23898 12.20481 
1 1 1   22   18    6 f   17.384   5.6085  -0.3309   3.8906  -6.1973   8.6965   1.1369   4.3502   17.953   8.5900   16.815   7.2133 1.137711 11.21699 
1 1 1   22   18    7 f   53.193   5.2445   34.953   4.2747   29.602   8.8320   36.591   4.8850   47.492   9.6342   58.895   4.1471 -11.40378 10.48890 
1 1 1   22   18    8 f   18.884   5.5110   1.9318   3.8952 -11.7549   8.3732   5.7117   4.4003   15.669   7.7117   22.099   7.8749 -6.429338 11.02198 
1 1 1   22   18    9 o   11.839   5.7117   0.0000   0.0000  ?   ?   -5.0403   4.0479  ?   ?    11.839   5.7117      ?      ? 
1 1 1   22   18   10 o   33.834   6.5169   14.712   3.9714   16.131   8.9498   14.364   4.4315   32.551   11.267   35.117   6.5534 -2.565411 13.03388 
1 1 1   22   18   11 o   24.923   6.3369   0.9081   3.3880   20.700   9.0233  -2.3401   3.6554   37.158   11.211   12.687   5.9110 24.47143 12.67370 
1 1 1   22   18   12 o   20.302   6.0284   3.3247   3.5923   3.9697   7.7559   3.1486   4.0532   22.099   9.5584   18.504   7.3487 3.595346 12.05680 
1 1 1   22   18   13 o   26.943   5.7405   10.453   3.7397   1.9341   8.0731   12.780   4.2198   20.946   9.3675   32.940   6.6381 -11.99447 11.48108 
1 1 1   22   18   14 o   19.672   6.3616  -0.0855   5.6335  -0.6322   7.9700   0.4603   7.9640   19.384   8.9125   19.959   9.0801 -0.5753536 12.72328 
1 1 1   22   18   15 o   24.020   7.1778   5.8510   6.2177   0.6073   9.0314   10.576   8.5728   20.854   9.5458   27.187   10.722 -6.333693 14.35559 
1 1 1   22   18   16 o   30.073   7.6336   13.433   5.9557   17.898   8.7791   9.6261   8.1064   33.860   11.170   26.287   10.407 7.573095 15.26729 
1 1 1   22   18   17 o   23.027   6.9663   5.5057   5.9161   9.7137   8.3253   1.2131   8.4086   25.794   10.421   20.261   9.2480 5.532623 13.93256 
1 1 1   22   18   18 o   38.411   8.0813   25.797   6.7620   23.249   9.9072   28.020   9.2522   35.297   11.866   41.525   10.974 -6.227852 16.16266 
1 1 1   22   19    0 o   82.200   4.0862   69.827   6.6824   69.827   6.6824   69.827   6.6824   82.200   4.0862   82.200   4.0862 0.000000 0.000000 
1 1 1   22   19    1 o   58.764   4.5458   39.746   4.9301   41.372   6.0454   36.517   8.5186   62.039   4.8722   55.490   7.6758 6.549267 9.091545 
1 1 1   22   19    2 o   52.110   3.8997   29.772   4.0560   27.512   5.6892   32.109   5.7840   49.946   5.6954   54.274   5.3285 -4.328003 7.799356 
1 1 1   22   19    3 o   21.514   5.7702   4.4683   3.5553   8.0257   5.3246   1.6063   4.7759   25.260   8.6952   17.768   7.5877 7.492163 11.54039 
1 1 1   22   19    4 o   47.176   4.3242   24.948   4.0742   24.630   5.8875   25.240   5.6438   46.733   6.2991   47.619   5.9260 -0.8864098 8.648428 
1 1 1   22   19    5 o   29.306   6.8135   10.057   3.9935   15.665   8.6492   8.5382   4.5021   32.425   11.087   26.186   7.9225 6.238817 13.62705 
1 1 1   22   19    6 o   25.364   6.6571   6.4133   3.8140   13.276   8.3790   4.6197   4.2836   30.146   10.854   20.582   7.7106 9.564066 13.31430 
1 1 1   22   19    7 o   71.614   4.0387   59.084   4.7375   51.845   9.6486   61.383   5.4381   66.454   7.2595   76.774   3.5416 -10.31955 8.077380 
1 1 1   22   19    8 o   29.517   6.7305   10.806   4.0293   14.382   8.4260   9.7457   4.5878   31.120   10.916   27.914   7.8760 3.205477 13.46102 
1 1 1   22   19    9 o   47.467   4.6724   0.0000   0.0000  ?   ?    24.177   4.4357  ?   ?    47.467   4.6724      ?      ? 
1 1 1   22   19   10 o   20.824   6.1516   1.6108   3.6251   9.8830   7.8993  -0.5962   4.0801   26.870   10.362   14.778   6.6329 12.09200 12.30314 
1 1 1   22   19   11 o   20.559   5.7375   4.3148   3.7059  -3.2755   7.8682   6.4786   4.2010   18.068   8.4835   23.049   7.7271 -4.980677 11.47509 
1 1 1   22   19   12 o   60.131   8.1471   44.561   9.7978   44.561   9.7978  ?   ?    60.131   8.1471  ?   ?       ?      ? 
1 1 1   22   19   13 o   27.573   7.6328   11.047   6.1356   10.348   9.0801   11.634   8.3234   26.981   10.890   28.165   10.698 -1.183479 15.26554 
1 1 1   22   19   14 o   51.680   6.3215   34.361   6.3060   40.967   9.0912   28.235   8.7544   57.977   7.8403   45.383   9.9183 12.59442 12.64293 
1 1 1   22   19   15 o   53.729   6.6718   38.049   6.8133   52.070   10.108   26.376   9.2233   65.262   7.7444   42.195   10.866 23.06769 13.34354 
1 1 1   22   19   16 o   28.487   7.2697   11.085   6.0076   21.444   8.9070   2.4386   8.1371   36.359   11.173   20.615   9.3042 15.74408 14.53945 
1 1 1   22   19   17 o   30.910   7.7443   17.085   6.1553   20.414   8.5777   13.551   8.8378   34.327   11.031   27.492   10.872 6.835131 15.48850 
1 1 1   22   20    0 o   14.957   9.9504   0.8005   7.6268   0.8005   7.6268   0.8005   7.6268   14.957   9.9504   14.957   9.9504 0.000000 0.000000 
1 1 1   22   20    1 o   37.179   4.9009   15.867   3.5169   21.927   5.3352   11.211   4.6769   44.255   6.0278   30.103   7.7291 14.15109 9.801713 
1 1 1   22   20    2 o   33.663   5.6236   14.086   3.7305   14.163   5.2740   14.009   5.2775   33.776   7.9337   33.550   7.9722 0.2264519 11.24720 
1 1 1   22   20    3 o   53.376   4.4072   30.960   4.4758   28.390   5.4611   36.217   7.8116   50.917   5.3627   55.834   6.9954 -4.916630 8.814432 
1 1 1   22   20    4 o   36.851   4.7525   15.568   3.4001   19.248   5.0967   12.616   4.5641   41.347   6.1634   32.356   7.2360 8.991016 9.505096 
1 1 1   22   20    5 o   37.314   6.2229   16.831   3.9606   19.846   8.6738   16.037   4.4518   36.695   10.976   37.932   5.8681 -1.237202 12.44587 
1 1 1   22   20    6 o   36.759   6.1458   14.092   3.7804   24.944   8.4977   11.414   4.2211   42.629   10.108   30.888   6.9944 11.74134 12.29162 
1 1 1   22   20    7 o   26.299   6.6816   7.6877   3.8206   13.068   8.3803   6.2760   4.2927   29.800   10.843   22.798   7.8110 7.001526 13.36327 
1 1 1   22   20    8 o   21.182   6.2031   4.1705   3.8317   3.9007   8.1817   4.2463   4.3367   22.309   9.7343   20.056   7.6914 2.252998 12.40628 
1 1 1   22   20    9 o   15.942   6.9210   0.0000   0.0000  ?   ?    0.7253   4.0953  ?   ?    15.942   6.9210      ?      ? 
1 1 1   22   20   10 o   29.081   6.3123   12.435   4.4382   5.0644   8.7055   15.024   5.1589   23.217   10.085   34.945   7.5938 -11.72784 12.62469 
1 1 1   22   20   11 o   41.112   7.3955   23.963   6.0931   27.078   9.0627   21.394   8.2310   43.628   10.498   38.596   10.419 5.032181 14.79097 
1 1 1   22   20   12 o   44.619   9.8483   27.197   8.5530   27.197   8.5530  ?   ?    44.619   9.8483  ?   ?       ?      ? 
1 1 1   22   20   13 o   21.811   6.8151   1.9184   5.9336   8.6240   9.1252  -2.9936   7.8101   25.609   10.690   18.013   8.4566 7.596172 13.63015 
1 1 1   22   20   14 o   21.705   6.7521   3.6923   5.7927   0.6986   8.7862   5.9940   7.7042   20.405   9.3717   23.005   9.7230 -2.600182 13.50425 
1 1 1   22   20   15 o   35.454   8.1243   21.531   6.6175   24.909   9.7021   18.593   9.0491   38.160   11.647   32.749   11.330 5.410782 16.24863 
1 1 1   22   21    0 o   14.367   9.6096   0.1998   7.3471   0.1998   7.3471   0.1998   7.3471   14.367   9.6096   14.367   9.6096 0.000000 0.000000 
1 1 1   22   21    1 o   33.023   5.7187   13.741   3.7810   11.400   5.3127   16.143   5.3821   29.710   8.5053   36.336   7.6469 -6.626274 11.43739 
1 1 1   22   21    2 o   28.465   6.5029   11.117   4.3330   12.648   5.4588   8.5089   7.1237   31.336   8.4969   25.594   9.8465 5.742037 13.00575 
1 1 1   22   21    3 o   22.492   6.2232   4.5301   4.1467   1.1110   5.2981   9.9365   6.6621   17.871   7.8152   27.113   9.6869 -9.242208 12.44641 
1 1 1   22   21    4 o   18.292   5.6637   1.5814   3.6477  -1.4444   7.6204   2.4808   4.1545   18.749   8.6577   17.835   7.3045 0.9137383 11.32743 
1 1 1   22   21    5 o   29.727   6.4131   10.925   3.6724   13.629   8.0002   10.203   4.1336   30.454   10.641   29.000   7.1604 1.454370 12.82614 
1 1 1   22   21    6 o   57.150   4.6112   36.484   4.3247   38.914   9.2226   35.799   4.8964   56.216   8.2029   58.084   4.2149 -1.868649 9.222418 
1 1 1   22   21    7 o   28.041   6.1849   10.986   3.8472   6.9389   8.2655   12.106   4.3468   24.366   10.172   31.716   7.0383 -7.349564 12.36989 
1 1 1   22   21    8 o   75.324   3.8449   60.026   5.3363   69.751   9.8914   56.034   6.3378   78.192   6.3250   72.456   4.3735 5.736366 7.689836 
1 1 1   22   21    9 o   17.067   5.7097  -4.3795   4.9709  -6.7197   6.3226  -0.5916   8.0439   14.677   7.0928   19.458   8.9495 -4.780785 11.41932 
1 1 1   22   21   10 o   31.355   7.8297   15.227   6.1708   16.534   8.3995   13.694   9.0957   32.957   10.926   29.753   11.218 3.203524 15.65940 
1 1 1   22   21   11 o   32.893   7.6095   16.341   5.7742   17.245   8.1529   15.432   8.1790   33.882   10.741   31.904   10.782 1.978031 15.21896 
1 1 1   22   21   12 o   28.856   11.059   13.092   8.9598   13.092   8.9598  ?   ?    28.856   11.059  ?   ?       ?      ? 
1 1 1   22   21   13 o   30.430   6.6744   11.678   5.7380   25.765   8.4081  -0.6008   7.8502   42.061   10.106   18.799   8.7212 23.26193 13.34888 
1 1 1   22   21   14 o   19.352   6.3127   0.9618   5.5977   2.9217   8.8284  -0.3558   7.2388   20.703   9.4608   18.002   8.3604 2.701677 12.62545 
1 1 1   22   22    0 o   30.540   10.144   13.271   5.4965   13.271   5.4965   13.271   5.4965   30.540   10.144   30.540   10.144 0.000000 0.000000 
1 1 1   22   22    1 o   48.955   5.0926   27.163   4.7178   32.018   8.3144   24.858   5.7294   51.001   8.1513   46.910   6.1068 4.091030 10.18513 
1 1 1   22   22    2 o   20.205   5.6901   3.3909   3.9180   7.1309   4.8953  -3.2747   6.5352   23.874   8.3258   16.536   7.7581 7.338564 11.38014 
1 1 1   22   22    3 o   54.704   3.3157   30.170   3.5084   43.130   5.8507   22.892   4.3842   63.353   4.6175   46.055   4.7597 17.29760 6.631482 
1 1 1   22   22    4 o   25.437   6.5489   7.7843   3.7482   9.9429   8.4134   7.2498   4.1866   26.716   10.595   24.158   7.7009 2.557741 13.09772 
1 1 1   22   22    5 o   16.306   5.3219  -0.9722   3.5918  -3.6388   7.6147  -0.2092   4.0734   17.575   8.2774   15.037   6.6914 2.537522 10.64380 
1 1 1   22   22    6 o   47.395   5.2719   24.293   4.6300   34.675   8.7737   20.286   5.4508   52.776   8.3123   42.015   6.4867 10.76043 10.54379 
1 1 1   22   22    7 o   23.548   6.8738   3.4144   5.9671  -6.0726   8.3207   13.460   8.5620   17.323   8.3158   29.774   10.947 -12.45076 13.74753 
1 1 1   22   22    8 o   43.181   7.0166   25.556   6.0185   33.282   8.8919   19.024   8.1760   50.433   9.1527   35.929   10.638 14.50462 14.03325 
1 1 1   22   22    9 o   21.456   6.7245   3.0240   5.7163   2.8846   8.5507   3.1366   7.6864   21.650   9.6627   21.261   9.3546 0.3895969 13.44903 
1 1 1   22   22   10 o   24.208   10.310   0.0000   0.0000  ?   ?    7.1312   8.7751  ?   ?    24.208   10.310      ?      ? 
1 1 1   22   22   11 o   31.404   7.5596   15.979   6.0841   10.315   8.8975   20.954   8.3381   26.052   10.683   36.756   10.699 -10.70405 15.11915 
1 1 1   22   22   12 o   27.837   11.043   13.683   9.1435   13.683   9.1435  ?   ?    27.837   11.043  ?   ?       ?      ? 
1 1 1   22   23    0 o   13.194   8.4958   1.4379   4.9892   1.4379   4.9892   1.4379   4.9892   13.194   8.4958   13.194   8.4958 0.000000 0.000000 
1 1 1   22   23    1 o   39.859   7.3614   22.713   5.9583   25.244   8.5731   20.348   8.2869   42.419   10.213   37.300   10.605 5.119278 14.72287 
1 1 1   22   23    2 o   44.340   4.4632   22.445   3.9570   22.745   5.5670   22.138   5.6255   44.716   6.2248   43.965   6.3977 0.7505913 8.926311 
1 1 1   22   23    3 o   31.032   5.5139   11.298   3.4105   16.874   5.5923   7.9959   4.3035   36.834   7.8268   25.230   7.7687 11.60374 11.02774 
1 1 1   22   23    4 o   55.903   4.4923   34.245   4.5534   39.537   8.6218   32.198   5.3623   57.368   7.5144   54.438   4.9251 2.929798 8.984591 
1 1 1   22   23    5 o   42.205   6.7524   24.056   5.6197   30.102   8.2167   18.742   7.7031   48.259   8.8427   36.150   10.207 12.10895 13.50490 
1 1 1   22   23    6 o   26.172   7.3443   9.4962   5.7421   10.692   8.2803   8.3880   7.9696   27.146   10.580   25.197   10.189 1.949041 14.68853 
1 1 1   22   23    7 o   32.027   7.1816   14.477   5.4659   22.205   8.2820   8.5124   7.2754   38.960   10.422   25.094   9.8834 13.86604 14.36313 
1 1 1   22   23    8 o   23.063   6.8960   5.7260   5.5648   9.6060   8.2068   2.4237   7.5712   25.747   10.369   20.378   9.0937 5.369516 13.79190 
1 1 1   22   23    9 o   19.520   6.1794   0.0056   5.2401  -6.3337   7.1563   7.3335   7.6941   15.521   7.5087   23.519   9.8163 -7.997804 12.35884 
1 1 1   22   23   10 f   16.464   7.8775   0.0000   0.0000  ?   ?   -3.8520   7.3143  ?   ?    16.464   7.8775      ?      ? 
1 1 1   22   24    0 o   38.697   8.0490   18.205   5.4944   18.205   5.4944   18.205   5.4944   38.697   8.0490   38.697   8.0490 0.000000 0.000000 
1 1 1   22   24    1 o   28.905   6.6791   11.013   4.1635   9.5684   4.9648   14.436   7.6434   26.928   8.3549   30.881   10.423 -3.952330 13.35810 
1 1 1   22   24    2 o   39.227   5.7193   19.633   4.1365   19.952   5.0387   18.973   7.2444   41.826   6.0234   36.629   9.7242 5.197571 11.43857 
1 1 1   22   24    3 o   21.611   5.9217   5.3455   4.0376   8.2300   4.9090  -0.6863   7.0987   24.986   8.3529   18.237   8.3961 6.748911 11.84333 
1 1 1   22   24    4 o   29.411   7.0600   11.968   5.4169   20.633   8.1838   5.2115   7.2264   36.790   10.564   22.032   9.3687 14.75819 14.11998 
1 1 1   22   24    5 o   20.927   6.6438   2.7379   5.7764   5.4675   8.6274   0.5200   7.7768   22.589   9.9249   19.265   8.8350 3.324005 13.28767 
1 1 1   22   24    6 o   17.714   5.8334  -2.2621   5.2875  -8.3550   7.9026   2.6765   7.1147   15.575   7.6152   19.854   8.8387 -4.278496 11.66679 
1 1 1   22   24    7 f   23.299   6.8938   7.6750   5.4453   5.7364   8.4055   9.0769   7.1480   22.102   9.7491   24.497   9.7494 -2.394260 13.78750 
1 1 1   22   25    0 o   13.089   8.8388   0.0170   6.5035   0.0170   6.5035   0.0170   6.5035   13.089   8.8388   13.089   8.8388 0.000000 0.000000 
1 1 1   22   25    1 o   38.454   7.5279   19.094   5.5830   19.094   5.5830  ?   ?    38.454   7.5279  ?   ?       ?      ? 
1 1 1   23    0    1 o   14.256   6.4546   1.5118   4.0244   1.8703   5.4767   1.0909   5.9335   14.378   9.0986   14.134   9.1576 0.000000 0.000000 
1 1 1   23    0    2 o   11.006   5.4097  -3.9530   4.0537  -0.8372   5.4955  -7.6717   6.0038   12.312   8.2557   9.6989   6.9929 0.000000 0.000000 
1 1 1   23    0    3 o   23.257   7.8701   8.7820   4.3753   11.822   6.3589   6.0493   6.0294   27.420   11.562   19.095   10.680 0.000000 0.000000 
1 1 1   23    0    4 o   56.939   4.3072   34.847   4.7826   38.975   6.8838   30.996   6.6496   60.493   5.7876   53.384   6.3806 0.000000 0.000000 
1 1 1   23    0    5 o   33.749   6.9934   15.629   4.2511   11.370   6.2431   19.310   5.8046   26.793   11.475   40.706   7.9969 0.000000 0.000000 
1 1 1   23    0    6 o   78.104   4.4528   66.854   6.2880   59.754   10.963   70.334   7.6761   73.797   7.5713   82.411   4.6889 0.000000 0.000000 
1 1 1   23    0    7 o   15.413   6.8375   2.5039   4.2837   3.6354   6.1374   1.4291   5.9817   16.430   10.043   14.397   9.2814 0.000000 0.000000 
1 1 1   23    0    8 o   44.510   5.7088   22.789   4.4186   16.876   5.9405   30.113   6.6109   36.581   9.4108   52.439   6.4651 0.000000 0.000000 
1 1 1   23    0    9 o   14.582   6.6466   0.9271   4.6388  -4.7141   7.8516   3.9521   5.7495   12.696   8.8699   16.468   9.9013 0.000000 0.000000 
1 1 1   23    0   10 o   37.704   7.7779   17.608   4.8809   25.206   8.6409   14.047   5.9149   43.758   11.452   31.649   10.528 0.000000 0.000000 
1 1 1   23    0   11 o   15.421   6.9951   2.2992   4.5772   1.5899   7.8977   2.6579   5.6167   15.834   10.380   15.007   9.3804 0.000000 0.000000 
1 1 1   23    0   12 o   85.805   3.7521   73.190   6.0432   91.207   10.829   65.041   7.2826   92.612   5.8956   78.998   4.6428 0.000000 0.000000 
1 1 1   23    0   13 o   24.735   10.868   10.019   5.5815   10.019   5.5815   10.019   5.5815   24.735   10.868   24.735   10.868 0.000000 0.000000 
1 1 1   23    0   14 o   18.867   10.440   6.2705   5.6771   6.2705   5.6771   6.2705   5.6771   18.867   10.440   18.867   10.440 0.000000 0.000000 
1 1 1   23    0   15 o   14.975   9.4350   2.6375   5.8243   2.6375   5.8243   2.6375   5.8243   14.975   9.4350   14.975   9.4350 0.000000 0.000000 
1 1 1   23    0   16 o   10.055   7.2427  -7.2983   6.3565  -7.2983   6.3565  -7.2983   6.3565   10.055   7.2427   10.055   7.2427 0.000000 0.000000 
1 1 1   23    0   17 o   44.736   7.1413   22.709   5.9923   22.709   5.9923   22.709   5.9923   44.736   7.1413   44.736   7.1413 0.000000 0.000000 
1 1 1   23    0   18 o   39.752   8.9653   19.708   6.2073   19.708   6.2073   19.708   6.2073   39.752   8.9653   39.752   8.9653 0.000000 0.000000 
1 1 1   23    0   19 o   31.989   10.549   14.667   5.9726   14.667   5.9726   14.667   5.9726   31.989   10.549   31.989   10.549 0.000000 0.000000 
1 1 1   23    0   20 o   35.720   10.405   17.564   6.4460   17.564   6.4460   17.564   6.4460   35.720   10.405   35.720   10.405 0.000000 0.000000 
1 1 1   23    0   21 o   10.273   7.2519  -3.8849   5.5308  -3.8849   5.5308  -3.8849   5.5308   10.273   7.2519   10.273   7.2519 0.000000 0.000000 
1 1 1   23    1    0 o   72.785   3.4873   54.081   5.0517   54.081   5.0517   54.081   5.0517   72.785   3.4873   72.785   3.4873 0.000000 0.000000 
1 1 1   23    1    1 o   79.712   2.3887   65.227   3.8073   63.552   5.3750   66.913   5.3938   78.661   3.4165   80.762   3.3393 -2.100479 4.777443 
1 1 1   23    1    2 o   53.028   3.2052   29.519   3.3912   31.340   4.7556   27.635   4.8372   54.796   4.3394   51.260   4.7183 3.536045 6.410318 
1 1 1   23    1    3 o   28.018   5.4960   9.4253   3.2868   11.616   4.4366   6.7605   4.8933   31.725   7.1616   24.311   8.3388 7.414141 10.99198 
1 1 1   23    1    4 o   42.674   3.8265   19.575   3.2095   15.505   4.4984   23.794   4.5805   37.843   5.9435   47.505   4.8211 -9.661816 7.652964 
1 1 1   23    1    5 o   16.973   4.9896   0.7573   3.0025  -2.5484   4.3922   3.6570   4.1137   14.220   6.5688   19.725   7.5124 -5.505134 9.979263 
1 1 1   23    1    6 o   55.285   2.8844   31.741   3.1870   30.660   4.4072   32.924   4.6140   54.312   4.0573   56.259   4.1007 -1.946575 5.768701 
1 1 1   23    1    7 o   58.957   3.2238   36.984   3.7206   33.819   5.7212   39.304   4.8976   56.404   5.0716   61.510   3.9811 -5.105667 6.447565 
1 1 1   23    1    8 o   17.507   5.1338   0.6386   3.2447   4.4613   4.4651  -3.6390   4.7232   20.952   7.8678   14.062   6.5970 6.890714 10.26755 
1 1 1   23    1    9 o   37.736   4.6512   15.460   3.3619   11.341   4.3639   21.472   5.2729   31.146   7.1523   44.325   5.9480 -13.17854 9.302410 
1 1 1   23    1   10 o   23.809   5.5215   5.8152   3.7620   11.658   4.9873  -1.8977   5.7303   30.969   7.9985   16.649   7.6138 14.31984 11.04291 
1 1 1   23    1   11 o   31.348   5.6629   12.683   3.7261   15.881   4.8473   8.0653   5.8255   37.092   6.7868   25.604   9.0673 11.48741 11.32587 
1 1 1   23    1   12 o   34.549   6.4562   15.981   4.3143   16.764   4.9080   13.316   9.0495   38.669   6.3461   30.430   11.245 8.238981 12.91246 
1 1 1   23    1   13 o   45.676   5.9465   25.953   5.0532   26.797   6.3505   24.498   8.3432   48.600   6.5334   42.751   9.9377 5.848614 11.89297 
1 1 1   23    1   14 o   21.725   5.9621   2.9632   4.6853   10.204   5.9205  -9.1702   7.6641   27.809   9.1732   15.641   7.6185 12.16843 11.92428 
1 1 1   23    1   15 o   35.866   6.0846   18.072   5.0796   26.411   6.6527   6.4134   7.8660   47.694   6.9744   24.039   9.9723 23.65492 12.16919 
1 1 1   23    1   16 o   17.024   5.5170  -2.8123   4.6032   2.1994   5.7750 -11.5442   7.6229   19.257   8.2874   14.790   7.2848 4.466699 11.03405 
1 1 1   23    1   17 o   56.747   5.7113   41.910   5.6336   51.088   7.2702   28.117   8.9125   68.233   5.3275   45.262   10.104 22.97178 11.42257 
1 1 1   23    1   18 o   24.341   6.3796   7.5262   4.1320   7.0620   5.8240   7.9968   5.8634   23.812   8.9766   24.870   9.0675 -1.058020 12.75930 
1 1 1   23    1   19 o   42.561   5.5312   22.344   4.5318   22.187   6.3051   22.513   6.5182   42.526   7.6957   42.596   7.9467 -0.6979752E-01 11.06232 
1 1 1   23    1   20 o   25.823   6.3666   8.9460   4.1384   6.6373   5.9390   11.125   5.7699   23.134   8.9716   28.511   9.0357 -5.376820 12.73317 
1 1 1   23    1   21 o   32.410   5.6319   14.074   4.1785   6.3173   5.8434   22.191   5.9774   22.174   8.8181   42.646   7.0082 -20.47179 11.26383 
1 1 1   23    2    0 o   11.880   7.7560   0.3349   4.3582   0.3349   4.3582   0.3349   4.3582   11.880   7.7560   11.880   7.7560 0.000000 0.000000 
1 1 1   23    2    1 o   24.952   5.5908   7.1951   3.2117   9.0958   4.4947   5.2123   4.5908   27.765   7.7833   22.138   8.0281 5.627243 11.18167 
1 1 1   23    2    2 o   19.515   5.4516   3.1943   3.1508   3.6547   4.1948   2.5984   4.7726   19.813   7.5743   19.218   7.8429 0.5945110 10.90326 
1 1 1   23    2    3 o   33.188   4.6295   12.358   3.0089   10.508   4.2661   14.189   4.2443   30.129   7.1731   36.247   5.8547 -6.117521 9.259076 
1 1 1   23    2    4 o   31.448   5.0494   11.462   3.1132   13.001   4.3768   9.8859   4.4292   33.877   6.6982   29.019   7.5577 4.857807 10.09879 
1 1 1   23    2    5 o   26.921   5.3717   8.4825   3.0131   7.9308   4.1213   9.1160   4.4163   26.041   7.5030   27.801   7.6892 -1.760244 10.74332 
1 1 1   23    2    6 o   42.709   4.1329   19.539   3.4931   18.406   4.5708   21.130   5.4159   41.412   5.5188   44.006   6.1537 -2.593983 8.265847 
1 1 1   23    2    7 o   21.550   5.6182   4.4002   3.6131   7.8637   4.5647  -1.4104   5.9124   25.749   8.0156   17.350   7.8745 8.399441 11.23645 
1 1 1   23    2    8 f   18.706   5.4881   1.1834   3.6565   5.0801   5.0260  -3.1983   5.3296   22.071   8.3335   15.340   7.1433 6.731203 10.97610 
1 1 1   23    2    9 o   23.478   5.9212   6.0906   3.3112   5.7475   3.9587   6.8896   6.0417   22.424   7.5010   24.531   9.1638 -2.107283 11.84234 
1 1 1   23    2   10 o   39.253   4.4147   16.235   3.2979   22.049   5.5107   12.991   4.1165   44.672   6.1679   33.835   6.3179 10.83669 8.829462 
1 1 1   23    2   11 o   22.328   5.3814   4.2341   3.6469   10.782   4.9413  -3.5998   5.4049   29.574   8.1131   15.082   7.0723 14.49219 10.76287 
1 1 1   23    2   12 o   60.532   3.5791   40.062   4.2504   44.297   5.7240   34.857   6.3461   64.665   4.4259   56.399   5.6261 8.266621 7.158276 
1 1 1   23    2   13 o   33.000   5.1984   14.409   3.7330   21.157   4.9151   5.2114   5.7386   43.868   5.6022   22.132   8.7585 21.73545 10.39688 
1 1 1   23    2   14 o   26.305   5.9446   7.5293   4.2210   15.582   6.1295   0.2660   5.8213   34.707   8.8113   17.903   7.9820 16.80391 11.88914 
1 1 1   23    2   15 o   20.094   5.7774   1.2951   4.1433   8.4345   6.0278  -5.0990   5.7045   25.579   9.2067   14.609   6.9820 10.97077 11.55472 
1 1 1   23    2   16 o   60.770   4.1070   41.077   4.9850   40.355   6.8545   41.888   7.2629   60.339   5.6800   61.202   5.9335 -0.8629723 8.213957 
1 1 1   23    2   17 o   40.656   5.7855   20.686   4.5423   21.299   6.3882   20.060   6.4600   41.485   7.9844   39.828   8.3747 1.657066 11.57092 
1 1 1   23    2   18 o   61.174   3.5725   38.286   4.2320   54.415   7.0275   29.108   5.3010   70.747   4.9666   51.600   5.1366 19.14733 7.145049 
1 1 1   23    2   19 o   41.582   6.4232   22.603   5.0506   22.071   6.3539   23.517   8.3240   42.312   7.8013   40.853   10.206 1.458332 12.84640 
1 1 1   23    2   20 o   22.013   6.4858   5.0823   4.8652   7.1012   6.2509   1.9798   7.7488   23.627   9.1957   20.399   9.1489 3.227228 12.97164 
1 1 1   23    2   21 o   33.817   6.8231   17.452   4.8744   18.359   6.1210   15.881   8.0590   36.808   8.4831   30.826   10.689 5.981867 13.64623 
1 1 1   23    3    0 o   47.011   6.0376   24.066   5.5263   24.066   5.5263   24.066   5.5263   47.011   6.0376   47.011   6.0376 0.000000 0.000000 
1 1 1   23    3    1 o   19.194   5.2589   3.0727   2.9171   1.7291   4.0134   4.5775   4.2472   17.316   7.1496   21.073   7.7140 -3.756573 10.51770 
1 1 1   23    3    2 o   24.085   5.2924   6.2888   2.9683   3.4384   4.0089   9.7481   4.4163   19.350   7.4025   28.819   7.5657 -9.469503 10.58471 
1 1 1   23    3    3 o   33.389   4.6659   13.027   3.0400   18.713   4.2615   7.1341   4.3381   42.012   5.0717   24.766   7.8334 17.24615 9.331887 
1 1 1   23    3    4 o   17.319   5.1522   1.1168   3.1466   3.0239   4.0396  -1.8257   5.0177   18.845   7.3804   15.793   7.1909 3.051331 10.30434 
1 1 1   23    3    5 o   47.783   3.9369   25.353   3.6066   30.263   4.8444   19.247   5.4019   53.725   4.5085   41.841   6.4553 11.88326 7.873833 
1 1 1   23    3    6 o   35.927   4.4053   14.352   3.0738   12.771   4.3891   15.874   4.3060   33.453   6.7966   38.402   5.6066 -4.949226 8.810623 
1 1 1   23    3    7 o   24.832   5.3980   7.1686   3.3014   10.881   4.4038   2.4046   4.9886   30.486   7.3068   19.177   7.9477 11.30936 10.79605 
1 1 1   23    3    8 o   54.508   3.2229   30.726   3.4806   26.287   4.5870   36.750   5.3437   49.931   4.5934   59.085   4.5221 -9.153503 6.445801 
1 1 1   23    3    9 o   29.759   5.3512   10.377   3.2769   7.0707   4.4364   14.347   4.8613   24.433   7.9406   35.085   7.1756 -10.65170 10.70244 
1 1 1   23    3   10 o   24.677   5.6829   7.4318   3.2035   8.1870   3.8818   5.8191   5.6724   26.295   7.1809   23.058   8.8100 3.237196 11.36576 
1 1 1   23    3   11 o   53.700   3.7869   31.077   4.0360   29.872   5.3481   32.670   6.1512   52.711   5.0730   54.689   5.6238 -1.977890 7.573788 
1 1 1   23    3   12 o   37.864   5.0880   16.159   3.7209   11.415   4.8277   23.101   5.8400   30.461   7.8704   45.267   6.4505 -14.80625 10.17604 
1 1 1   23    3   13 o   36.596   4.9109   15.554   3.5095   18.325   5.1299   13.115   4.8117   40.281   6.3676   32.911   7.4781 7.369434 9.821810 
1 1 1   23    3   14 o   21.313   5.7835   4.7116   3.7394   0.3628   6.0778   7.3605   4.7434   18.256   8.1472   24.370   8.2108 -6.114136 11.56697 
1 1 1   23    3   15 o   18.568   5.6792   0.7238   4.0065   4.7524   5.9303  -2.6590   5.4342   21.651   8.7752   15.485   7.2118 6.165435 11.35839 
1 1 1   23    3   16 o   30.388   6.5101   12.360   4.2824   12.646   6.3685   12.123   5.7858   30.479   9.4638   30.296   8.9423 0.1829014 13.02028 
1 1 1   23    3   17 o   28.746   6.2092   10.940   4.1845   6.4723   6.0308   15.087   5.8109   23.282   9.0383   34.210   8.5160 -10.92775 12.41831 
1 1 1   23    3   18 o   33.765   6.0186   14.912   4.1408   11.533   5.8805   18.234   5.8317   29.221   9.0981   38.309   7.8816 -9.087194 12.03726 
1 1 1   23    3   19 o   32.008   8.8713   0.0000   0.0000  ?   ?    13.626   5.8719  ?   ?    32.008   8.8713      ?      ? 
1 1 1   23    3   20 o   13.407   4.6056  -6.7076   3.8790  -8.7183   5.5977  -4.8500   5.3803   12.773   6.2920   14.041   6.7273 -1.267591 9.211200 
1 1 1   23    3   21 o   18.986   5.5962   2.2312   3.5457   7.5241   5.8821  -0.7896   4.4437   23.229   8.9451   14.743   6.7273 8.486226 11.19243 
1 1 1   23    4    0 o   12.789   8.0826   1.3648   4.3096   1.3648   4.3096   1.3648   4.3096   12.789   8.0826   12.789   8.0826 0.000000 0.000000 
1 1 1   23    4    1 o   37.083   4.3043   14.945   3.1922   14.873   4.5279   15.017   4.5013   36.977   6.1225   37.190   6.0518 -0.2123337 8.608676 
1 1 1   23    4    2 o   15.566   4.8377  -0.5612   3.0349   1.6212   3.8044  -4.3806   5.0329   16.884   6.9649   14.248   6.7161 2.635885 9.675499 
1 1 1   23    4    3 o   27.344   5.6751   9.0194   3.3220   9.9129   4.2678   7.6458   5.2917   29.158   7.3225   25.530   8.6724 3.628143 11.35029 
1 1 1   23    4    4 o   47.994   3.5010   24.490   3.2853   24.976   4.2572   23.776   5.1658   48.884   4.3544   47.103   5.4835 1.781277 7.002077 
1 1 1   23    4    5 f   33.996   4.9605   13.713   3.2892   17.268   4.4280   9.3355   4.9131   40.105   5.5205   27.886   8.2433 12.21903 9.921033 
1 1 1   23    4    6 o   42.656   4.0694   19.600   3.4431   19.047   4.5632   20.330   5.2467   42.146   5.4135   43.165   6.0775 -1.018375 8.138885 
1 1 1   23    4    7 o   56.259   3.2278   33.378   3.6229   34.341   5.0038   32.317   5.2524   57.230   4.3717   55.288   4.7500 1.942059 6.455530 
1 1 1   23    4    8 o   37.113   4.6738   16.444   3.2224   20.596   4.2802   11.012   4.8961   44.039   4.8595   30.187   7.9852 13.85212 9.347597 
1 1 1   23    4    9 f   26.925   6.2399   9.2171   3.7945   10.093   4.3659   6.5135   7.6715   29.103   7.4651   24.747   10.001 4.355694 12.47989 
1 1 1   23    4   10 o   38.336   5.9584   18.898   3.8912   19.787   4.4290   15.891   8.1473   42.891   5.1631   33.782   10.740 9.108238 11.91675 
1 1 1   23    4   11 o   42.611   5.7015   22.682   4.1274   23.726   4.8342   19.873   7.9279   46.896   5.1542   38.325   10.172 8.571266 11.40306 
1 1 1   23    4   12 o   21.505   5.9725   3.6858   4.4303   8.6801   5.4882  -5.6567   7.5062   26.160   8.8319   16.850   8.0425 9.310431 11.94506 
1 1 1   23    4   13 o   32.288   6.3202   13.763   4.4306   18.108   6.2139   9.2702   6.3189   37.975   8.4050   26.602   9.4412 11.37226 12.64041 
1 1 1   23    4   14 o   17.193   5.5198  -1.0609   4.1636   1.0454   5.9009  -3.1492   5.8756   18.546   8.1761   15.840   7.4179 2.706667 11.03969 
1 1 1   23    4   15 o   24.515   6.5811   7.1340   5.0265   11.415   6.2713  -0.5578   8.4059   29.056   9.4411   19.975   9.1711 9.080616 13.16217 
1 1 1   23    4   16 f   18.383   5.9863  -2.0555   4.7206  -4.5946   5.7617   3.1298   8.2336   14.901   7.0918   21.865   9.6462 -6.964024 11.97259 
1 1 1   23    4   17 o   36.046   7.0790   17.693   5.1160   16.162   6.3538   20.515   8.6270   34.912   9.0330   37.180   10.902 -2.267815 14.15798 
1 1 1   23    4   18 o   44.510   6.3056   24.669   5.2123   21.926   6.4271   29.941   8.9092   42.047   7.9328   46.972   9.8038 -4.925755 12.61122 
1 1 1   23    4   19 o   46.285   6.0556   25.701   5.1504   22.793   6.2054   32.141   9.2335   43.969   7.0566   48.600   9.8431 -4.631367 12.11120 
1 1 1   23    4   20 o   61.751   4.6899   40.703   5.5058   31.514   6.6514   60.704   9.8133   52.044   6.3902   71.459   6.8664 -19.41518 9.379858 
1 1 1   23    4   21 o   25.612   7.1001   9.9405   5.0289   13.397   8.8831   8.3102   6.1006   27.367   10.876   23.857   9.1302 3.510206 14.20015 
1 1 1   23    5    0 o   9.3832   6.6804  -5.0981   4.9772  -5.0981   4.9772  -5.0981   4.9772   9.3832   6.6804   9.3832   6.6804 0.000000 0.000000 
1 1 1   23    5    1 o   42.684   4.4874   21.031   3.5101   24.668   4.5945   15.932   5.4398   48.394   4.7470   36.975   7.6167 11.41912 8.974813 
1 1 1   23    5    2 o   18.864   5.3467   2.3964   3.1392   0.4974   4.3109   4.5403   4.5804   16.492   7.1295   21.236   7.9698 -4.743908 10.69335 
1 1 1   23    5    3 o   31.779   5.1846   11.861   3.2177   12.683   4.2923   10.806   4.8619   33.448   6.6526   30.110   7.9537 3.337755 10.36914 
1 1 1   23    5    4 o   22.315   5.7358   5.3578   3.3158   5.2106   4.6918   5.5047   4.6866   22.126   8.1069   22.504   8.1163 -0.3775139 11.47153 
1 1 1   23    5    5 o   36.493   4.7488   14.581   3.3350   10.124   4.3880   20.675   5.1317   29.333   7.4601   43.652   5.8780 -14.31895 9.497590 
1 1 1   23    5    6 f   31.462   5.6003   12.122   3.4799   13.072   4.3769   10.489   5.7376   33.859   6.7019   29.065   8.9743 4.793615 11.20061 
1 1 1   23    5    7 o   26.800   5.8261   8.8070   3.4190   9.5040   4.2779   7.5744   5.6887   28.329   7.4506   25.272   8.9591 3.056456 11.65229 
1 1 1   23    5    8 o   31.044   5.8961   12.638   3.6898   13.929   4.2049   8.3161   7.6942   35.700   5.8892   26.389   10.216 9.311098 11.79213 
1 1 1   23    5    9 f   41.630   5.7347   21.717   3.9354   22.714   4.5217   18.606   7.9918   46.143   4.8996   37.116   10.370 9.027470 11.46932 
1 1 1   23    5   10 o   16.529   5.1446   0.2681   3.2469   0.7393   4.1213  -0.5028   5.2717   16.208   6.9884   16.850   7.5519 -0.6422443 10.28923 
1 1 1   23    5   11 o   26.554   5.7028   8.7207   3.2716   8.8517   4.2598   8.5323   5.1084   26.982   7.5816   26.126   8.5209 0.8565350 11.40553 
1 1 1   23    5   12 o   27.308   5.4417   9.1318   3.3642   4.7992   4.7665   13.433   4.7490   21.140   8.0762   33.477   7.2955 -12.33720 10.88341 
1 1 1   23    5   13 o   22.750   5.9856   5.4858   3.6816   8.9694   5.7522   3.0685   4.7915   26.321   9.0399   19.179   7.8479 7.142319 11.97117 
1 1 1   23    5   14 o   19.477   5.7655   2.8995   3.6751   2.9399   6.0853   2.8763   4.6109   20.178   8.5895   18.775   7.6933 1.403389 11.53107 
1 1 1   23    5   15 o   21.351   5.9175   4.8863   3.6620   4.3614   5.7642   5.2414   4.7420   21.160   8.6246   21.543   8.1044 -0.3831024 11.83492 
1 1 1   23    5   16 o   29.121   6.3704   10.911   4.1498   14.836   6.3306   7.9543   5.4951   33.297   9.2047   24.946   8.8092 8.350248 12.74079 
1 1 1   23    5   17 f   28.191   6.3568   10.723   4.1100   8.9657   6.1246   12.162   5.5435   25.973   9.2871   30.410   8.6824 -4.436882 12.71357 
1 1 1   23    5   18 o   38.720   5.5812   19.138   4.2032   14.130   6.2568   23.258   5.6743   32.270   9.2275   45.169   6.2812 -12.89853 11.16242 
1 1 1   23    5   19 o   30.267   5.9978   12.321   4.1451   6.6074   6.0379   17.415   5.7008   23.240   9.0391   37.295   7.8858 -14.05524 11.99553 
1 1 1   23    5   20 o   24.575   6.1953   8.1823   3.8100   8.2165   6.0057   8.1593   4.9288   24.458   9.1365   24.692   8.3698 -0.2334213 12.39065 
1 1 1   23    6    0 o   14.038   9.0597   1.2479   5.7234   1.2479   5.7234   1.2479   5.7234   14.038   9.0597   14.038   9.0597 0.000000 0.000000 
1 1 1   23    6    1 o   24.446   5.9007   6.8065   3.4715   8.1364   5.1256   5.6794   4.7184   26.138   8.5352   22.755   8.1500 3.382963 11.80136 
1 1 1   23    6    2 f   24.375   5.5943   6.9159   3.1139   7.1568   4.1447   6.6038   4.7184   24.763   7.6238   23.987   8.1892 0.7761936 11.18862 
1 1 1   23    6    3 o   67.760   2.7371   47.901   3.6782   50.808   4.9978   44.465   5.4328   70.202   3.5596   65.317   4.1588 4.885345 5.474134 
1 1 1   23    6    4 o   44.539   4.2154   20.505   3.6333   17.526   4.4970   26.106   6.1656   40.341   5.5738   48.737   6.3254 -8.395901 8.430799 
1 1 1   23    6    5 o   72.210   2.9683   53.503   4.0886   51.341   5.0326   57.703   7.0124   70.528   3.5678   73.892   4.7450 -3.363258 5.936687 
1 1 1   23    6    6 o   36.907   5.3989   16.165   3.8758   17.758   5.1462   14.077   5.8914   40.057   6.4236   33.758   8.6792 6.299206 10.79775 
1 1 1   23    6    7 o   47.702   3.9838   25.092   3.6757   26.785   4.7605   22.593   5.7841   50.276   4.7343   45.129   6.4085 5.147530 7.967612 
1 1 1   23    6    8 o   38.524   4.8903   17.700   3.5020   20.215   4.5172   13.911   5.5442   43.372   5.2075   33.676   8.2790 9.696552 9.780605 
1 1 1   23    6    9 o   45.806   3.9119   22.414   3.5263   20.666   4.5339   25.089   5.6102   43.817   5.1736   47.795   5.8690 -3.977989 7.823765 
1 1 1   23    6   10 o   32.878   5.1961   13.209   3.3847   15.415   4.4452   10.164   5.2213   37.346   5.9514   28.411   8.5192 8.935396 10.39214 
1 1 1   23    6   11 o   41.072   4.3860   18.619   3.5236   17.644   4.4958   20.172   5.6736   40.098   5.6060   42.046   6.7469 -1.948124 8.772014 
1 1 1   23    6   12 o   30.624   5.7679   11.810   3.6058   11.048   5.1775   12.528   5.0248   29.469   8.3837   31.779   7.9240 -2.310955 11.53589 
1 1 1   23    6   13 o   22.776   6.0926   6.0725   3.8368   4.3666   6.2930   7.0819   4.8406   21.576   8.9332   23.976   8.2870 -2.400757 12.18512 
1 1 1   23    6   14 o   52.916   4.9425   27.548   4.5625   44.432   9.7752   22.845   5.1589   60.408   8.0910   45.424   5.6786 14.98402 9.884912 
1 1 1   23    6   15 o   33.690   5.0273   18.064   4.5769  -7.1050   8.8938   27.130   5.3380   17.648   8.5025   49.731   5.3668 -32.08295 10.05457 
1 1 1   23    6   16 o   45.839   5.2554   25.705   4.5333   20.325   6.7184   30.202   6.1424   39.760   8.6881   51.917   5.9156 -12.15640 10.51083 
1 1 1   23    6   17 o   16.470   5.3233  -1.1065   3.9073  -2.3346   6.0671  -0.2361   5.1076   16.431   7.6399   16.508   7.4151 -0.7634735E-01 10.64667 
1 1 1   23    6   18 o   15.843   5.2364  -2.7129   4.0901  -2.7324   5.9930  -2.6959   5.5959   16.098   7.5268   15.587   7.2821 0.5110779 10.47288 
1 1 1   23    6   19 o   23.822   6.3450   7.1995   4.1180   8.4081   6.0644   6.1653   5.6096   25.079   9.2140   22.566   8.7259 2.512869 12.69009 
1 1 1   23    6   20 o   45.068   6.3501   26.615   5.1282   30.553   9.5331   25.012   6.0834   44.397   10.820   45.740   6.6499 -1.343292 12.70016 
1 1 1   23    7    0 o   73.694   4.0704   55.900   5.9608   55.900   5.9608   55.900   5.9608   73.694   4.0704   73.694   4.0704 0.000000 0.000000 
1 1 1   23    7    1 o   27.497   5.6961   8.3440   3.6049   14.233   5.4799   3.8512   4.7865   34.490   8.0777   20.504   8.0331 13.98582 11.39212 
1 1 1   23    7    2 f   81.992   2.8844   69.384   4.6440   73.301   7.3745   66.810   5.9784   83.617   4.4097   80.366   3.7195 3.251152 5.768845 
1 1 1   23    7    3 o   34.915   5.5326   13.693   3.7696   9.5050   4.8227   20.270   6.0437   28.081   8.1247   41.749   7.5117 -13.66840 11.06513 
1 1 1   23    7    4 o   50.745   3.8663   27.116   3.7587   25.669   4.6429   29.869   6.4029   49.287   4.7100   52.204   6.1326 -2.916115 7.732648 
1 1 1   23    7    5 o   15.090   4.9113  -2.2532   3.4124  -0.4157   4.2197  -5.7257   5.8008   15.443   6.8473   14.737   7.0426 0.7065439 9.822597 
1 1 1   23    7    6 o   32.741   5.5439   12.432   3.4509   11.333   4.2570   14.539   5.8935   31.196   6.9964   34.286   8.6017 -3.089970 11.08777 
1 1 1   23    7    7 o   30.075   5.5966   9.6601   3.3992   6.0934   4.1633   16.792   5.8873   22.921   7.6924   37.230   8.1311 -14.30919 11.19321 
1 1 1   23    7    8 o   30.215   5.8565   11.093   3.6033   9.9147   4.6926   12.785   5.6246   28.495   7.9414   31.934   8.6097 -3.438845 11.71294 
1 1 1   23    7    9 o   21.390   5.5952   4.9353   3.3023   6.6918   4.3067   2.4291   5.1443   23.689   7.8238   19.091   8.0008 4.598120 11.19037 
1 1 1   23    7   10 o   22.193   5.6971   5.5946   3.2396   5.3143   4.2590   5.9794   4.9904   21.632   7.7436   22.755   8.3586 -1.123699 11.39426 
1 1 1   23    7   11 o   17.238   5.0760   0.8269   3.0081  -1.8401   3.9253   4.6219   4.6823   13.611   6.2567   20.865   7.9949 -7.254367 10.15205 
1 1 1   23    7   12 o   15.174   4.7013  -3.7780   3.0289   4.3216   4.7693  -9.2535   3.9213   20.517   8.0226   9.8312   4.9036 10.68570 9.402538 
1 1 1   23    7   13 o   16.643   5.3209  -0.7219   3.6625   0.3733   6.0473  -1.3564   4.6027   18.210   8.1268   15.076   6.8705 3.133952 10.64179 
1 1 1   23    7   14 o   28.978   6.1477   9.9656   3.7419   15.164   6.4323   7.3067   4.6005   33.694   9.2624   24.262   8.0862 9.432283 12.29550 
1 1 1   23    7   15 o   21.044   5.9453   4.4489   3.6617   5.2285   6.1201   4.0142   4.5699   22.149   8.9403   19.939   7.8394 2.210678 11.89052 
1 1 1   23    7   16 o   31.757   6.8434   13.425   4.4031   15.580   8.6102   12.662   5.1237   31.913   11.050   31.601   8.0759 0.3117523 13.68680 
1 1 1   23    7   17 o   19.261   6.1455   0.5819   4.3958   3.3553   8.7459  -0.3555   5.0847   22.136   9.8307   16.386   7.3775 5.749462 12.29109 
1 1 1   23    7   18 o   37.246   6.7585   18.473   4.6255   20.415   9.2282   17.822   5.3455   36.060   11.427   38.432   7.2202 -2.372028 13.51691 
1 1 1   23    7   19 o   18.130   6.0030  -2.7014   4.3887   5.0802   9.2390  -4.9689   4.9873   22.903   10.146   13.358   6.4186 9.544804 12.00592 
1 1 1   23    7   20 o   18.859   5.7504   2.0842   4.4646  -8.1560   8.3025   6.2499   5.2954   15.897   7.7803   21.820   8.4696 -5.922784 11.50074 
1 1 1   23    8    0 o   15.065   8.8977   3.2937   4.5082   3.2937   4.5082   3.2937   4.5082   15.065   8.8977   15.065   8.8977 0.000000 0.000000 
1 1 1   23    8    1 o   24.654   6.0914   6.9416   3.6205   6.2263   4.5879   8.1223   5.8946   23.326   8.0673   25.982   9.1290 -2.656076 12.18272 
1 1 1   23    8    2 o   29.139   6.5020   10.668   4.2312   10.556   6.1302   10.770   5.8474   28.952   9.3276   29.327   9.0608 -0.3753147 13.00395 
1 1 1   23    8    3 o   65.653   3.6992   46.186   4.8564   46.945   6.8474   45.419   6.8888   66.248   5.1679   65.058   5.2943 1.190018 7.398489 
1 1 1   23    8    4 o   24.773   6.0904   7.2904   3.6814   7.7606   4.7661   6.5949   5.7963   25.433   8.2277   24.114   8.9822 1.318752 12.18087 
1 1 1   23    8    5 o   67.484   3.2574   48.151   4.3596   48.161   5.8111   48.138   6.5935   67.735   4.2895   67.233   4.9034 0.5021667 6.514878 
1 1 1   23    8    6 o   47.101   4.3532   24.869   4.0128   27.316   5.3709   21.777   6.0372   50.320   5.3368   43.882   6.8789 6.437408 8.706368 
1 1 1   23    8    7 o   62.621   3.3716   43.042   4.0676   50.361   5.4421   33.777   6.1230   69.465   3.9171   55.777   5.4888 13.68848 6.743205 
1 1 1   23    8    8 o   43.099   4.4863   20.631   3.8539   18.882   5.2063   22.752   5.7322   41.098   6.3339   45.099   6.3552 -4.000381 8.972574 
1 1 1   23    8    9 o   67.974   3.0541   48.855   4.1331   49.145   5.6010   48.508   6.1242   68.380   4.0955   67.568   4.5319 0.8121338 6.108273 
1 1 1   23    8   10 o   31.634   5.8381   11.907   3.7029   16.592   6.0086   9.0386   4.7018   36.355   8.4222   26.914   8.0871 9.441122 11.67622 
1 1 1   23    8   11 o   62.739   3.5978   43.645   4.2717   38.908   7.0273   46.420   5.3798   59.087   5.9466   66.392   4.0515 -7.304718 7.195608 
1 1 1   23    8   12 o   22.646   6.0341   5.9908   3.7030   5.0323   6.1670   6.5313   4.6307   22.077   8.9484   23.215   8.0975 -1.137072 12.06829 
1 1 1   23    8   13 o   31.047   6.0345   12.051   3.6958   13.655   6.4934   11.283   4.4948   31.716   9.4985   30.379   7.4457 1.336655 12.06900 
1 1 1   23    8   14 o   17.282   5.6752  -1.7102   3.6643   2.1028   8.2686  -2.6420   4.0876   21.274   9.4981   13.289   6.2144 7.984369 11.35048 
1 1 1   23    8   15 o   39.097   6.0380   22.990   4.4168   12.095   8.6701   26.808   5.1328   28.655   10.908   49.538   5.1806 -20.88309 12.07603 
1 1 1   23    8   16 o   15.040   5.1530  -5.1619   4.1403 -10.6843   8.8934  -3.6337   4.6782   16.405   8.0344   13.675   6.4545 2.730050 10.30599 
1 1 1   23    8   17 o   22.815   6.7072   2.9773   4.6256   12.780   9.0086  -0.5327   5.3905   28.968   11.092   16.662   7.5436 12.30636 13.41442 
1 1 1   23    8   18 o   32.371   8.6210   0.0000   0.0000  ?   ?    13.834   5.6827  ?   ?    32.371   8.6210      ?      ? 
1 1 1   23    8   19 o   17.325   5.7605  -1.5466   4.4640  -0.9253   8.9235  -1.7540   5.1554   19.398   9.0944   15.252   7.0727 4.145433 11.52091 
1 1 1   23    9    0 o   13.152   8.6199   0.5528   5.4445   0.5528   5.4445   0.5528   5.4445   13.152   8.6199   13.152   8.6199 0.000000 0.000000 
1 1 1   23    9    1 o   82.955   3.6172   65.986   5.0342   60.140   5.6414   88.836   11.154   76.169   3.7032   89.741   6.2148 -13.57243 7.234454 
1 1 1   23    9    2 o   31.870   5.8277   11.913   3.7421   9.0254   4.8368   16.219   5.9063   27.218   8.2072   36.522   8.2760 -9.304256 11.65546 
1 1 1   23    9    3 o   22.998   5.7529   4.9712   3.7077   10.311   5.3689   0.1024   5.1264   28.790   8.6399   17.206   7.5984 11.58345 11.50585 
1 1 1   23    9    4 o   26.676   6.2350   8.9012   3.9674   6.6317   6.0815   10.583   5.2348   24.149   9.1525   29.204   8.4695 -5.055882 12.47001 
1 1 1   23    9    5 o   18.321   5.4836   1.7845   3.4801   2.4532   4.7796   1.0299   5.0771   18.802   7.7850   17.840   7.7250 0.9619827 10.96729 
1 1 1   23    9    6 o   18.110   5.3933   1.6496   3.2926   0.5268   4.2795   3.2785   5.1544   16.257   7.0667   19.963   8.1494 -3.706209 10.78659 
1 1 1   23    9    7 o   23.270   5.8806   6.3768   3.5046   7.4151   4.6124   4.9586   5.3907   24.710   8.0967   21.830   8.5307 2.879791 11.76129 
1 1 1   23    9    8 o   38.960   4.9718   17.664   3.7658   17.995   5.1009   17.267   5.5829   40.012   6.3742   37.908   7.6319 2.104385 9.943620 
1 1 1   23    9    9 o   27.960   5.7721   9.8865   3.4999   11.687   4.8078   7.8566   5.1047   30.814   7.7922   25.107   8.5178 5.707884 11.54427 
1 1 1   23    9   10 o   25.413   5.7553   7.9747   3.3554   9.7703   4.8477   6.3234   4.6489   27.846   8.1746   22.980   8.1038 4.866547 11.51069 
1 1 1   23    9   11 f   24.038   6.1002   6.6333   3.5275   9.0378   6.3157   5.5431   4.2526   26.275   9.4273   21.802   7.7444 4.472897 12.20040 
1 1 1   23    9   12 o   19.665   6.1737   1.2470   3.9073   4.6308   8.8416   0.4258   4.3558   23.228   10.127   16.102   7.0636 7.125988 12.34746 
1 1 1   23    9   13 o   25.692   6.2243   7.7748   3.6639   11.358   6.4866   6.0958   4.4401   28.835   9.6017   22.550   7.9230 6.285055 12.44858 
1 1 1   23    9   14 f   35.779   6.5033   11.644   4.0113   30.660   9.4395   7.4529   4.4313   47.092   10.305   24.465   7.9353 22.62662 13.00655 
1 1 1   23    9   15 o   20.648   5.6886   3.9132   4.0386  -8.1226   8.1588   7.8191   4.6479   16.428   7.9612   24.867   8.1277 -8.438633 11.37721 
1 1 1   23    9   16 o   26.495   7.0069   9.0843   4.6029   11.166   9.0362   8.3548   5.3488   27.635   10.973   25.355   8.7162 2.279154 14.01372 
1 1 1   23    9   17 o   20.640   6.4068   2.4125   4.4949   5.4453   8.8805   1.3680   5.2118   23.426   10.181   17.854   7.7801 5.571569 12.81355 
1 1 1   23    9   18 o   33.373   8.4252   0.0000   0.0000  ?   ?    14.684   5.6278  ?   ?    33.373   8.4252      ?      ? 
1 1 1   23    9   19 o   20.046   8.2991   0.0000   0.0000  ?   ?    4.3936   5.4304  ?   ?    20.046   8.2991      ?      ? 
1 1 1   23   10    0 o   20.059   11.993   6.8309   8.3586   6.8309   8.3586   6.8309   8.3586   20.059   11.993   20.059   11.993 0.000000 0.000000 
1 1 1   23   10    1 o   57.562   4.7162   34.435   5.1919   48.014   9.1310   27.948   6.3115   64.957   7.0285   50.167   6.2905 14.78984 9.432405 
1 1 1   23   10    2 o   26.489   6.2633   8.7014   3.8944   8.9174   5.7370   8.5169   5.3034   26.716   9.0299   26.261   8.6820 0.4550514 12.52665 
1 1 1   23   10    3 o   24.771   6.3849   7.2887   4.0990   7.9554   6.0684   6.7292   5.5588   25.531   9.2329   24.012   8.8215 1.519436 12.76971 
1 1 1   23   10    4 o   41.719   6.5015   22.455   5.0269   20.515   9.0477   23.321   6.0459   37.955   11.176   45.482   6.6464 -7.526871 13.00291 
1 1 1   23   10    5 o   27.100   5.9579   9.2419   3.6074   10.251   4.7970   7.9284   5.4727   28.842   8.0264   25.358   8.8070 3.484091 11.91580 
1 1 1   23   10    6 o   37.613   4.9967   16.664   3.6398   19.354   5.0408   13.733   5.2613   41.765   6.0346   33.460   7.9657 8.305046 9.993485 
1 1 1   23   10    7 o   28.406   5.9318   10.177   3.5850   10.165   4.7579   10.193   5.4526   28.615   8.0035   28.198   8.7572 0.4172859 11.86359 
1 1 1   23   10    8 o   40.681   4.5814   18.595   3.7119   16.972   4.9837   20.618   5.5628   38.738   6.4325   42.625   6.5254 -3.886280 9.162826 
1 1 1   23   10    9 o   12.399   4.2200  -5.2801   3.0841  -3.9902   4.4901  -6.4322   4.2435   13.239   6.2817   11.559   5.6370 1.680570 8.440089 
1 1 1   23   10   10 o   50.286   3.9933   27.375   3.8496   29.975   6.5283   25.988   4.7666   51.456   6.3436   49.115   4.8525 2.340473 7.986674 
1 1 1   23   10   11 o   13.839   4.6926  -5.0430   3.4916  -3.5572   5.9731  -5.8142   4.3035   15.744   7.3920   11.934   5.7828 3.809650 9.385247 
1 1 1   23   10   12 o   23.746   6.5868   6.1365   3.9870   8.2906   8.5995   5.5467   4.4998   25.651   10.508   21.842   7.9454 3.808874 13.17363 
1 1 1   23   10   13 o   21.550   6.3779   0.9622   3.7812   12.342   8.7620  -1.6423   4.1917   28.935   10.980   14.165   6.4920 14.77032 12.75589 
1 1 1   23   10   14 o   17.216   7.3109   0.0000   0.0000  ?   ?    1.6677   4.3897  ?   ?    17.216   7.3109      ?      ? 
1 1 1   23   10   15 o   41.990   5.7704   0.0000   0.0000  ?   ?    19.711   4.8460  ?   ?    41.990   5.7704      ?      ? 
1 1 1   23   10   16 o   18.747   7.6782   0.0000   0.0000  ?   ?    3.0001   4.5908  ?   ?    18.747   7.6782      ?      ? 
1 1 1   23   10   17 o   65.556   4.7779   0.0000   0.0000  ?   ?    46.647   6.2644  ?   ?    65.556   4.7779      ?      ? 
1 1 1   23   10   18 o   35.919   7.9189   0.0000   0.0000  ?   ?    16.707   5.5358  ?   ?    35.919   7.9189      ?      ? 
1 1 1   23   11    0 o   54.531   5.7022   32.062   6.0976   32.062   6.0976   32.062   6.0976   54.531   5.7022   54.531   5.7022 0.000000 0.000000 
1 1 1   23   11    1 o   24.786   6.7719   7.0297   4.5335   7.7448   8.1783   6.7125   5.4471   25.691   10.349   23.881   8.7365 1.810223 13.54377 
1 1 1   23   11    2 o   20.247   6.1472   2.4839   4.3772   1.3342   7.4011   3.1023   5.4283   20.489   9.0784   20.004   8.2906 0.4846916 12.29436 
1 1 1   23   11    3 o   17.646   5.5458  -0.6534   3.9607   2.8901   6.0331  -3.3372   5.2506   20.340   8.6009   14.951   7.0035 5.389693 11.09164 
1 1 1   23   11    4 o   25.988   6.3259   8.1831   4.0925   11.522   6.0274   5.3267   5.5746   29.702   9.2037   22.275   8.6810 7.426502 12.65183 
1 1 1   23   11    5 o   24.207   6.4676   6.7211   4.9387  -3.3735   9.1887   10.822   5.8566   19.591   9.1929   28.823   9.1001 -9.232361 12.93527 
1 1 1   23   11    6 o   51.808   4.1203   29.685   4.2614   29.990   6.2241   29.416   5.8466   51.912   5.9949   51.703   5.6540 0.2082672 8.240518 
1 1 1   23   11    7 o   26.969   6.2702   9.3276   3.9827   7.3077   5.6212   11.364   5.6438   24.374   8.8791   29.563   8.8556 -5.189222 12.54034 
1 1 1   23   11    8 o   36.777   5.6310   16.297   4.1599   23.221   6.2546   10.804   5.5707   44.767   6.9857   28.787   8.8337 15.97988 11.26202 
1 1 1   23   11    9 o   68.739   3.3259   50.683   4.5718   51.688   6.5050   49.702   6.4269   69.431   4.6845   68.047   4.7224 1.384644 6.651710 
1 1 1   23   11   10 o   18.909   6.1765  -1.5590   4.0416   5.4479   9.6666  -3.0434   4.4492   24.128   10.554   13.691   6.4194 10.43678 12.35291 
1 1 1   23   11   11 f   62.068   4.4513   41.046   4.5409   48.452   9.9496   39.098   5.1034   63.376   7.8497   60.760   4.1996 2.615967 8.902501 
1 1 1   23   11   12 o   23.818   6.4838   6.7519   3.9988   5.7850   8.6921   7.0115   4.5037   23.815   10.205   23.822   8.0007 -0.7629395E-02 12.96766 
1 1 1   23   11   13 o   38.441   6.5093   16.849   4.1749   25.627   9.3734   14.677   4.6630   41.713   11.055   35.168   6.8749 6.545605 13.01860 
1 1 1   23   11   14 o   15.392   5.1771  -2.8825   3.7240  -7.8885   8.3823  -1.6514   4.1567   16.730   8.0990   14.054   6.4512 2.675846 10.35429 
1 1 1   23   11   15 o   28.224   7.6214   0.0000   0.0000  ?   ?    9.9538   4.4032  ?   ?    28.224   7.6214      ?      ? 
1 1 1   23   11   16 o   42.806   5.5030   0.0000   0.0000  ?   ?    20.349   4.7112  ?   ?    42.806   5.5030      ?      ? 
1 1 1   23   11   17 o   37.743   6.1043   0.0000   0.0000  ?   ?    16.403   4.6078  ?   ?    37.743   6.1043      ?      ? 
1 1 1   23   11   18 o   43.905   6.4695   0.0000   0.0000  ?   ?    23.149   5.6810  ?   ?    43.905   6.4695      ?      ? 
1 1 1   23   12    0 o   48.445   6.1515   25.144   6.0046   25.144   6.0046   25.144   6.0046   48.445   6.1515   48.445   6.1515 0.000000 0.000000 
1 1 1   23   12    1 o   24.881   5.9074   6.4600   3.8788   12.955   5.8307   1.3042   5.1950   31.698   8.8581   18.064   7.8181 13.63427 11.81476 
1 1 1   23   12    2 o   35.359   6.4464   16.717   4.5251   14.531   7.7685   17.841   5.5670   32.081   10.508   38.637   7.4708 -6.556900 12.89285 
1 1 1   23   12    3 o   24.567   5.9145   6.8293   3.8602   2.0201   5.4453   11.688   5.4731   18.924   8.0925   30.211   8.6276 -11.28664 11.82892 
1 1 1   23   12    4 o   15.284   5.0274  -2.9134   3.7682  -1.8085   5.3601  -3.9931   5.2985   15.969   7.3284   14.599   6.8843 1.369852 10.05480 
1 1 1   23   12    5 o   23.589   6.8964   4.8211   4.6198   10.204   9.4724   3.1411   5.2919   27.433   11.102   19.744   8.1844 7.689272 13.79282 
1 1 1   23   12    6 o   33.909   7.8437   14.168   5.2177   14.168   5.2177  ?   ?    33.909   7.8437  ?   ?       ?      ? 
1 1 1   23   12    7 o   39.300   5.1723   18.116   3.9082   26.170   5.8673   11.693   5.2397   48.322   6.0711   30.279   8.3758 18.04286 10.34464 
1 1 1   23   12    8 o   20.020   5.6569   3.4019   3.2962   5.9326   5.6191   2.0742   4.0700   22.707   8.7430   17.333   7.1808 5.373962 11.31387 
1 1 1   23   12    9 o   44.632   5.8563   25.714   4.2189   22.179   8.6013   26.834   4.8412   39.381   10.660   49.884   4.8525 -10.50312 11.71269 
1 1 1   23   12   10 o   16.584   5.5602  -3.9015   3.8354   1.5801   8.2929  -5.3930   4.3259   20.999   9.4398   12.168   5.8782 8.830782 11.12040 
1 1 1   23   12   11 o   35.173   6.0506   19.248   4.2156   8.0952   9.7827   21.792   4.6716   25.692   10.912   44.653   5.2309 -18.96163 12.10113 
1 1 1   23   12   12 o   16.463   5.3905  -1.1307   3.7712  -5.8906   8.1242   0.1767   4.2577   17.241   8.2620   15.685   6.9258 1.556243 10.78092 
1 1 1   23   12   13 o   25.147   6.4655   7.9032   3.7788   8.0818   8.4716   7.8588   4.2220   25.217   10.396   25.076   7.6894 0.1408424 12.93105 
1 1 1   23   12   14 o   31.330   6.4382   13.462   3.9707   12.273   8.7742   13.768   4.4528   28.600   10.948   34.059   6.7773 -5.459080 12.87633 
1 1 1   23   12   15 o   18.155   7.5963   0.0000   0.0000  ?   ?    2.4188   4.6252  ?   ?    18.155   7.5963      ?      ? 
1 1 1   23   12   16 o   31.702   7.4452   0.0000   0.0000  ?   ?    12.580   4.6452  ?   ?    31.702   7.4452      ?      ? 
1 1 1   23   12   17 o   13.801   6.4456   0.0000   0.0000  ?   ?   -2.0805   4.3802  ?   ?    13.801   6.4456      ?      ? 
1 1 1   23   13    0 o   12.179   8.2139  -0.8578   5.5859  -0.8578   5.5859  -0.8578   5.5859   12.179   8.2139   12.179   8.2139 0.000000 0.000000 
1 1 1   23   13    1 o   52.259   4.2202   30.440   4.4108   30.384   6.2436   30.496   6.2320   52.200   5.9805   52.317   5.9559 -0.1175652 8.440335 
1 1 1   23   13    2 o   41.382   5.1518   20.089   4.1460   23.485   6.1041   17.180   5.6491   45.252   6.7445   37.512   7.7896 7.739674 10.30367 
1 1 1   23   13    3 o   29.107   6.5836   8.9614   4.5992   20.069   7.8624   3.1833   5.6706   38.132   10.134   20.082   8.4073 18.04972 13.16728 
1 1 1   23   13    4 o   47.502   4.3004   25.256   4.0825   26.585   5.8823   24.021   5.6707   48.746   6.0337   46.258   6.1294 2.488476 8.600887 
1 1 1   23   13    5 o   17.539   5.4318   0.3448   3.7623  -2.6383   5.4444   3.0714   5.2051   15.530   7.2272   19.548   8.1109 -4.017565 10.86367 
1 1 1   23   13    6 o   14.938   5.1596  -7.7041   4.4296  -5.0948   7.8862  -8.9067   5.3539   17.392   8.2866   12.484   6.1496 4.907892 10.31914 
1 1 1   23   13    7 o   38.637   5.5064   18.597   4.0981   15.483   6.2949   20.887   5.3989   34.302   9.0454   42.973   6.2818 -8.670391 11.01270 
1 1 1   23   13    8 o   39.466   5.0090   19.508   3.5947   14.135   5.8213   22.819   4.5702   33.025   8.6938   45.907   4.9778 -12.88147 10.01796 
1 1 1   23   13    9 o   45.065   5.6053   24.924   3.9961   24.113   8.4364   25.159   4.5374   41.731   10.184   48.400   4.6874 -6.668549 11.21067 
1 1 1   23   13   10 o   39.612   6.0304   17.719   3.9183   24.176   8.7789   16.113   4.3786   41.175   10.600   38.050   5.7539 3.125214 12.06078 
1 1 1   23   13   11 o   59.766   4.6479   42.401   4.4132   37.859   9.3012   43.721   5.0135   55.083   8.4429   64.449   3.8895 -9.365761 9.295737 
1 1 1   23   13   12 o   36.951   6.2640   19.057   4.1227   15.366   9.0610   20.020   4.6296   31.326   11.287   42.575   5.4370 -11.24948 12.52794 
1 1 1   23   13   13 o   34.130   6.9938   13.196   4.0440   23.231   10.031   11.248   4.4190   38.018   11.892   30.242   7.3643 7.775286 13.98764 
1 1 1   23   13   14 o   34.920   6.5309   17.035   4.2108   15.076   9.9372   17.463   4.6489   30.450   11.653   39.391   5.9009 -8.941294 13.06182 
1 1 1   23   13   15 o   23.819   8.6780   0.0000   0.0000  ?   ?    7.3599   5.3696  ?   ?    23.819   8.6780      ?      ? 
1 1 1   23   13   16 f   20.376   8.3741   0.0000   0.0000  ?   ?    4.5694   5.4793  ?   ?    20.376   8.3741      ?      ? 
1 1 1   23   14    0 o   54.746   5.5778   32.373   5.9929   32.373   5.9929   32.373   5.9929   54.746   5.5778   54.746   5.5778 0.000000 0.000000 
1 1 1   23   14    1 o   27.303   6.2932   9.7357   3.9444   9.4682   5.7692   9.9704   5.4051   26.897   9.0552   27.709   8.7417 -0.8120461 12.58632 
1 1 1   23   14    2 o   57.442   3.9245   36.808   4.3557   26.678   6.1282   47.151   6.1921   48.560   6.3099   66.324   4.6681 -17.76431 7.848978 
1 1 1   23   14    3 o   41.272   6.4594   20.182   4.7870   27.963   9.1076   17.211   5.6270   45.044   10.325   37.501   7.7645 7.542118 12.91885 
1 1 1   23   14    4 o   24.938   6.5599   6.6471   4.4185   12.715   7.2389   3.0438   5.5781   30.050   10.143   19.826   8.3212 10.22346 13.11978 
1 1 1   23   14    5 f   35.166   5.3455   15.329   3.7585   10.296   5.3885   20.097   5.2451   28.132   8.6992   42.199   6.2147 -14.06641 10.69110 
1 1 1   23   14    6 o   31.355   6.9171   11.982   4.6055   19.743   8.2717   8.4952   5.5444   37.030   10.617   25.680   8.8697 11.34937 13.83418 
1 1 1   23   14    7 o   23.501   6.1293   6.7030   3.8054   7.2423   5.4690   6.1969   5.2984   24.134   8.7613   22.868   8.5739 1.266256 12.25854 
1 1 1   23   14    8 o   19.996   6.1616   2.6075   3.8177   2.0273   9.2017   2.7281   4.1959   21.850   9.8761   18.142   7.3706 3.707195 12.32325 
1 1 1   23   14    9 o   18.489   5.7640   1.5143   3.7467  -0.5006   7.9028   2.0985   4.2554   19.467   8.9187   17.512   7.3041 1.954714 11.52792 
1 1 1   23   14   10 o   52.793   4.5110   27.405   4.0767   41.641   8.9162   23.643   4.5839   58.892   7.5699   46.694   4.9084 12.19763 9.022019 
1 1 1   23   14   11 o   16.195   5.4702  -3.7438   3.6482   0.8145   8.3776  -4.8105   4.0526   20.472   9.3133   11.917   5.7407 8.555634 10.94045 
1 1 1   23   14   12 o   32.464   6.3417   15.695   4.5709   8.6464   8.5232   18.541   5.4156   25.626   10.473   39.303   7.1542 -13.67702 12.68348 
1 1 1   23   14   13 o   29.055   7.0916   10.665   4.4889   16.481   9.0210   8.7515   5.1750   32.240   11.297   25.870   8.5763 6.370220 14.18325 
1 1 1   23   14   14 o   20.173   5.9166   3.4638   4.3119  -5.9111   8.5527   6.6586   4.9928   17.387   8.3670   22.960   8.3677 -5.572918 11.83321 
1 1 1   23   14   15 o   50.646   4.7557   0.0000   0.0000  ?   ?    28.210   4.8171  ?   ?    50.646   4.7557      ?      ? 
1 1 1   23   15    0 o   12.855   8.4821   0.4792   5.3856   0.4792   5.3856   0.4792   5.3856   12.855   8.4821   12.855   8.4821 0.000000 0.000000 
1 1 1   23   15    1 o   23.367   6.0018   6.4148   3.7698   3.6827   5.3763   9.0573   5.2874   20.241   8.3028   26.494   8.6689 -6.252831 12.00362 
1 1 1   23   15    2 o   40.129   5.0435   19.018   3.9480   20.609   5.5882   17.433   5.5785   42.425   6.5859   37.832   7.6402 4.592541 10.08697 
1 1 1   23   15    3 o   32.417   5.8255   13.925   4.0504   8.1141   6.0201   18.732   5.4748   25.178   9.1871   39.656   7.1653 -14.47797 11.65096 
1 1 1   23   15    4 o   22.608   6.3796   2.2733   4.4495   12.894   7.8888  -2.6818   5.3883   29.829   10.553   15.388   7.1722 14.44056 12.75930 
1 1 1   23   15    5 o   52.292   4.0606   30.441   4.2277   29.676   6.2144   31.101   5.7682   51.394   6.0458   53.189   5.4223 -1.794697 8.121135 
1 1 1   23   15    6 o   25.481   6.2544   7.9952   4.0258   11.648   5.9482   4.9077   5.4687   29.478   9.1448   21.484   8.5348 7.993834 12.50880 
1 1 1   23   15    7 o   47.627   6.1772   29.753   4.7801   26.268   9.6120   30.898   5.5097   42.068   11.216   53.185   5.1797 -11.11658 12.35431 
1 1 1   23   15    8 o   32.101   6.9369   11.747   3.9921   20.478   9.4615   9.8564   4.4032   36.085   11.584   28.118   7.6344 7.967731 13.87376 
1 1 1   23   15    9 o   34.081   6.4955   12.440   4.0313   24.344   8.4812   8.9661   4.5820   41.592   10.249   26.570   7.9833 15.02119 12.99104 
1 1 1   23   15   10 o   18.290   5.8267   0.2533   4.4765  -3.2159   7.8212   1.9434   5.4591   17.967   8.4407   18.614   8.0346 -0.6471519 11.65331 
1 1 1   23   15   11 o   21.811   6.3512   4.8506   4.5751   0.9661   7.9737   6.7571   5.5861   20.214   9.1621   23.408   8.7981 -3.193539 12.70244 
1 1 1   23   15   12 o   18.429   5.8787   0.2800   3.7342   3.9819   8.1648  -0.6992   4.1991   22.067   9.6756   14.792   6.6796 7.274604 11.75735 
1 1 1   23   15   13 o   29.928   6.6578   11.064   3.8560   16.891   8.3432   9.4809   4.3482   32.632   10.889   27.224   7.6631 5.407803 13.31555 
1 1 1   23   15   14 o   20.955   6.2489   4.3754   3.8573   6.7757   8.3594   3.7261   4.3478   23.058   9.9476   18.851   7.5658 4.207050 12.49785 
1 1 1   23   16    0 o   36.988   8.9069   17.223   5.7085   17.223   5.7085   17.223   5.7085   36.988   8.9069   36.988   8.9069 0.000000 0.000000 
1 1 1   23   16    1 o   52.520   4.2759   30.996   4.4859   29.099   6.2756   32.978   6.4148   50.745   6.1834   54.294   5.9075 -3.549435 8.551782 
1 1 1   23   16    2 f   15.241   5.0108  -2.5000   3.6954  -2.9770   5.2433  -2.0291   5.2091   14.978   7.0130   15.504   7.1589 -0.5266790 10.02158 
1 1 1   23   16    3 o   39.382   5.3017   18.931   4.0441   22.323   5.6115   15.265   5.8334   44.304   6.3329   34.461   8.5045 9.843616 10.60345 
1 1 1   23   16    4 o   20.554   5.8428   3.9662   3.7473   6.0066   5.3608   2.0166   5.2402   22.595   8.5845   18.513   7.9283 4.082365 11.68556 
1 1 1   23   16    5 o   40.857   5.9899   23.436   4.5619   14.836   7.9037   27.732   5.5864   31.691   10.599   50.022   5.5839 -18.33111 11.97975 
1 1 1   23   16    6 o   41.664   5.0417   20.439   4.1049   22.343   6.1768   18.933   5.4935   43.589   7.0853   39.739   7.1744 3.849247 10.08333 
1 1 1   23   16    7 o   25.853   6.4049   4.8150   3.8984   18.344   8.1001   0.7367   4.4473   35.296   10.616   16.409   7.1682 18.88757 12.80984 
1 1 1   23   16    8 o   23.049   6.8892   5.0623   5.5499   8.6718   8.1550   1.9482   7.5746   25.607   10.327   20.492   9.1215 5.114944 13.77831 
1 1 1   23   16    9 o   29.591   6.8843   12.464   4.7140   11.102   8.1554   13.147   5.7768   27.702   10.570   31.480   8.8236 -3.777941 13.76855 
1 1 1   23   16   10 o   23.073   6.5260   5.1998   3.8419   9.8887   8.4368   3.9732   4.3152   26.553   10.584   19.592   7.6373 6.961088 13.05206 
1 1 1   23   16   11 f   54.788   4.5148   31.801   4.1439   40.293   8.9808   29.504   4.6709   57.183   7.8526   52.393   4.4576 4.790871 9.029615 
1 1 1   23   16   12 o   28.524   5.4083   12.377   3.7501   1.9497   7.8770   15.433   4.2644   20.214   9.1372   36.833   5.7888 -16.61901 10.81660 
1 1 1   23   16   13 o   30.752   7.2357   14.921   5.0090   16.322   9.5583   14.390   5.8812   29.706   11.411   31.798   8.8998 -2.091846 14.47135 
1 1 1   23   17    0 o  105.718   3.6493  114.757   7.6959  114.757   7.6959  114.757   7.6959  105.718   3.6493  105.718   3.6493 0.000000 0.000000 
1 1 1   23   17    1 o   23.261   6.2053   6.5283   3.9308   7.4617   5.8547   5.7623   5.3041   24.281   9.0307   22.241   8.5130 2.039272 12.41062 
1 1 1   23   17    2 o   45.019   4.8847   24.045   4.1258   31.185   5.8899   17.167   5.7812   53.043   5.5519   36.994   8.0386 16.04908 9.769473 
1 1 1   23   17    3 o   73.043   3.0892   57.091   4.4977   52.859   6.4271   61.151   6.2962   70.155   4.5807   75.932   4.1460 -5.776566 6.178325 
1 1 1   23   17    4 o   66.972   3.4278   48.479   4.5371   39.558   6.2526   58.399   6.5939   60.083   5.2033   73.860   4.4637 -13.77686 6.855587 
1 1 1   23   17    5 f   56.235   4.7654   37.647   4.8471   33.471   8.5180   39.646   5.8945   52.001   8.1903   60.470   4.8739 -8.469612 9.530725 
1 1 1   23   17    6 o   91.761   2.6236   87.243   4.6497   92.493   7.7225   84.258   5.8236   93.383   4.1349   90.139   3.2304 3.244217 5.247127 
1 1 1   23   17    7 o   43.580   6.4568   25.687   5.0816   22.659   9.2681   26.988   6.0763   38.471   11.306   48.689   6.2400 -10.21765 12.91363 
1 1 1   23   17    8 o   97.106   3.7554  104.485   7.2295   96.398   10.624  111.460   9.8666   92.869   5.7197  101.343   4.8679 -8.473946 7.510742 
1 1 1   23   17    9 o   23.998   5.7955   7.8715   3.7884  -0.9485   8.1930   10.270   4.2726   19.265   8.9267   28.732   7.3937 -9.467022 11.59109 
1 1 1   23   17   10 o   70.938   3.8762   53.529   4.5872   61.653   9.8162   51.260   5.1887   72.172   6.8005   69.705   3.7219 2.467567 7.752400 
1 1 1   23   17   11 o   20.887   6.3520   3.2947   4.3753   8.7032   8.1506   1.1054   5.1858   24.566   10.169   17.208   7.6150 7.358799 12.70401 
1 1 1   23   17   12 o   43.393   6.7492   29.066   6.1773   41.081   8.6752   16.708   8.7982   56.488   7.6788   30.299   11.101 26.18859 13.49837 
1 1 1   23   18    0 o   15.989   9.5802   4.0316   5.3519   4.0316   5.3519   4.0316   5.3519   15.989   9.5802   15.989   9.5802 0.000000 0.000000 
1 1 1   23   18    1 o   62.301   3.5390   42.414   4.3852   40.204   6.4212   44.346   6.0031   60.454   5.3108   64.148   4.6792 -3.693607 7.078056 
1 1 1   23   18    2 o   63.794   3.4529   43.923   4.3859   46.457   6.5798   41.897   5.8837   65.280   5.0397   62.309   4.7214 2.970451 6.905794 
1 1 1   23   18    3 o   25.172   6.1917   8.1547   3.9301   5.7120   5.6387   10.462   5.4806   22.274   8.7205   28.071   8.7921 -5.796843 12.38339 
1 1 1   23   18    4 o   87.746   2.7315   81.145   4.7866   79.894   6.9220   82.291   6.6261   86.962   3.9799   88.531   3.7423 -1.569160 5.463001 
1 1 1   23   18    5 o   14.418   4.7398  -3.0907   3.4230  -0.0889   4.7187  -6.4246   4.9729   16.068   7.1746   12.767   6.1957 3.301455 9.479566 
1 1 1   23   18    6 o   23.307   5.9662   5.8697   4.3149  -2.2792   6.6927   11.666   5.6447   17.140   7.9906   29.473   8.8619 -12.33284 11.93246 
1 1 1   23   18    7 o   21.104   5.8132   5.1085   3.7318  -3.3551   8.6083   7.0673   4.1412   18.493   8.7382   23.715   7.6691 -5.221556 11.62632 
1 1 1   23   18    8 o   26.479   6.1309   10.412   4.4329   0.9016   8.7106   13.735   5.1497   20.325   9.3336   32.632   7.9522 -12.30713 12.26184 
1 1 1   23   18    9 o   21.186   5.8333   5.5634   3.7075  -2.1587   8.7767   7.2407   4.0904   18.714   8.8352   23.658   7.6190 -4.943647 11.66664 
1 1 1   23   18   10 o   19.143   5.9574   2.9649   3.9761   1.3295   8.7166   3.3947   4.4681   19.861   9.2047   18.424   7.5653 1.436407 11.91474 
1 1 1   23   19    0 o   40.783   7.2397   19.331   5.3856   19.331   5.3856   19.331   5.3856   40.783   7.2397   40.783   7.2397 0.000000 0.000000 
1 1 1   23   19    1 o   20.061   5.6838   3.3543   3.7533   7.0588   5.1796  -0.7415   5.4464   23.603   8.5306   16.519   7.5133 7.084528 11.36751 
1 1 1   23   19    2 o   19.930   5.8294   3.6574   3.7955   3.2744   5.4536   4.0173   5.2858   19.640   8.2348   20.220   8.2532 -0.5799961 11.65874 
1 1 1   23   19    3 o   23.535   6.0182   7.0842   3.6533   6.4120   5.5136   7.6102   4.8776   22.793   8.6924   24.276   8.3256 -1.482763 12.03635 
1 1 1   23   19    4 o   32.114   5.7526   13.058   3.8897   19.663   5.8799   7.9177   5.1867   39.706   7.6783   24.521   8.5682 15.18577 11.50522 
1 1 1   23   19    5 o   26.997   6.5461   10.561   4.4642   12.539   5.6506   7.2774   7.2819   30.259   8.8073   23.734   9.6870 6.525890 13.09223 
1 1 1   23   19    6 o   21.225   7.8167   0.0000   0.0000  ?   ?    5.5361   4.3668  ?   ?    21.225   7.8167      ?      ? 
1 1 1   23   19    7 o   19.178   6.0527   1.8111   3.8640   5.8116   8.5400   0.7814   4.3329   22.459   9.8712   15.897   7.0074 6.561937 12.10550 
1 1 1   23   19    8 o   29.142   6.7825   10.814   4.4036   21.538   8.1996   6.4677   5.2204   36.306   10.623   21.977   8.4357 14.32926 13.56496 
1 1 1   23   20    0 o   8.8817   6.4223  -6.6786   5.2558  -6.6786   5.2558  -6.6786   5.2558   8.8817   6.4223   8.8817   6.4223 0.000000 0.000000 
1 1 1   23   20    1 o   19.942   5.6356   3.4096   3.7784  -1.4932   5.4401   7.9788   5.2518   15.723   7.2812   24.160   8.6038 -8.437093 11.27127 
1 1 1   23   20    2 o   28.850   5.7973   11.315   3.7405   6.9743   5.2617   15.749   5.3184   22.891   8.5517   34.809   7.8295 -11.91808 11.59455 
1 1 1   23   20    3 o   25.505   5.9386   8.7378   3.8388   4.2250   5.3968   13.360   5.4616   19.931   8.2637   31.079   8.5312 -11.14783 11.87729 
1 1 1   23   20    4 o   40.796   6.1461   23.247   4.7494   24.400   5.9220   21.167   7.9512   45.016   6.5776   36.575   10.384 8.440884 12.29220 
1 1 1   24    0    0 o   37.184   9.6281   17.107   6.1761   17.107   6.1761   17.107   6.1761   37.184   9.6281   37.184   9.6281 0.000000 0.000000 
1 1 1   24    0    1 o   17.975   7.2193   4.8351   4.7368   8.9641   5.8767  -2.8230   8.0032   22.570   11.065   13.379   9.2759 0.000000 0.000000 
1 1 1   24    0    2 f   18.433   7.9215   3.6299   6.1588  -5.2646   9.2916   10.600   8.2252   13.494   9.4905   23.371   12.686 0.000000 0.000000 
1 1 1   24    0    3 o   11.034   5.5550  -5.4432   4.6403  -7.0322   7.8759  -4.5983   5.7430   11.677   8.3334   10.391   7.3475 0.000000 0.000000 
1 1 1   24    0    4 o   37.722   7.8801   21.059   5.1480   17.118   8.9444   23.011   6.2953   30.876   13.757   44.569   7.6890 0.000000 0.000000 
1 1 1   24    0    5 o   28.188   7.6238   9.0300   5.0377   24.981   8.8659   1.4242   6.1221   42.183   12.132   14.193   9.2365 0.000000 0.000000 
1 1 1   24    0    6 o   67.431   5.2839   51.527   6.9079   47.347   10.092   55.211   9.4756   64.124   8.0774   70.739   6.8142 0.000000 0.000000 
1 1 1   24    0    7 o   12.714   8.4567   0.1541   5.5033   0.1541   5.5033   0.1541   5.5033   12.714   8.4567   12.714   8.4567 0.000000 0.000000 
1 1 1   24    0    8 o   43.389   7.4252   21.722   5.9306   21.722   5.9306   21.722   5.9306   43.389   7.4252   43.389   7.4252 0.000000 0.000000 
1 1 1   24    0    9 o   10.854   7.5476  -2.9737   5.5164  -2.9737   5.5164  -2.9737   5.5164   10.854   7.5476   10.854   7.5476 0.000000 0.000000 
1 1 1   24    0   10 o   46.464   6.6272   23.913   5.9731   23.913   5.9731   23.913   5.9731   46.464   6.6272   46.464   6.6272 0.000000 0.000000 
1 1 1   24    0   11 o   11.042   7.6603  -2.4584   5.4717  -2.4584   5.4717  -2.4584   5.4717   11.042   7.6603   11.042   7.6603 0.000000 0.000000 
1 1 1   24    0   12 o   28.558   11.081   12.772   5.9952   12.772   5.9952   12.772   5.9952   28.558   11.081   28.558   11.081 0.000000 0.000000 
1 1 1   24    0   13 o   10.886   7.5861  -3.1450   5.6701  -3.1450   5.6701  -3.1450   5.6701   10.886   7.5861   10.886   7.5861 0.000000 0.000000 
1 1 1   24    0   14 o   10.840   7.6117  -3.6441   5.9287  -3.6441   5.9287  -3.6441   5.9287   10.840   7.6117   10.840   7.6117 0.000000 0.000000 
1 1 1   24    0   15 o   26.716   11.016   12.066   5.8052   12.066   5.8052   12.066   5.8052   26.716   11.016   26.716   11.016 0.000000 0.000000 
1 1 1   24    1    0 o   19.309   9.9358   6.4609   4.8480   6.4609   4.8480   6.4609   4.8480   19.309   9.9358   19.309   9.9358 0.000000 0.000000 
1 1 1   24    1    1 o   38.958   4.3567   16.759   3.2815   14.110   4.2513   20.666   5.1616   34.962   6.3107   42.954   6.0082 -7.992203 8.713454 
1 1 1   24    1    2 o   21.140   5.5435   4.6596   3.1533   2.8122   4.1585   7.1588   4.8370   18.236   7.3659   24.044   8.2865 -5.808077 11.08699 
1 1 1   24    1    3 o   16.421   4.9928  -0.9760   3.3111  -6.1936   4.6615   4.3369   4.7039   12.402   6.0125   20.440   7.9726 -8.037409 9.985574 
1 1 1   24    1    4 o   26.584   5.4452   8.5274   3.4221   3.5515   4.7944   13.696   4.8861   19.631   7.9174   33.537   7.4776 -13.90581 10.89038 
1 1 1   24    1    5 o   15.821   4.9910  -0.6333   3.2676   1.6249   4.7054  -2.7367   4.5412   17.615   7.5273   14.027   6.5559 3.587504 9.981948 
1 1 1   24    1    6 o   44.873   4.4063   22.204   3.9000   18.158   5.1026   27.888   6.0479   39.948   6.3866   49.797   6.0725 -9.849293 8.812655 
1 1 1   24    1    7 o   20.016   5.8039   3.2110   3.6461   1.6272   4.6566   5.7204   5.8613   17.533   7.4901   22.498   8.8679 -4.965639 11.60783 
1 1 1   24    1    8 o   36.936   5.4557   16.967   3.9799   21.466   5.5797   12.308   5.6785   43.332   6.4383   30.541   8.8096 12.79116 10.91149 
1 1 1   24    1    9 o   20.272   5.7889   2.2942   3.9510   8.3041   5.9286  -2.5078   5.2994   25.242   9.1261   15.302   7.1246 9.939639 11.57782 
1 1 1   24    1   10 o   22.641   6.1441   5.9165   3.9444   7.7417   5.7457   4.2895   5.4247   24.565   8.9741   20.717   8.3944 3.847872 12.28821 
1 1 1   24    1   11 o   22.062   6.1547   5.2871   4.0572   7.3459   5.8599   3.3916   5.6229   24.113   9.0215   20.012   8.3746 4.100460 12.30938 
1 1 1   24    1   12 o   28.852   6.3640   11.034   4.2970   15.532   6.2114   6.9060   5.9506   34.118   8.9799   23.587   9.0201 10.53074 12.72796 
1 1 1   24    1   13 o   52.560   4.4268   31.893   4.5246   24.018   6.3173   40.188   6.4835   44.965   7.0246   60.155   5.3890 -15.18975 8.853602 
1 1 1   24    1   14 o   20.449   5.8753   3.8983   3.9588   7.6901   5.6877   0.3352   5.5135   23.849   8.8948   17.048   7.6786 6.800249 11.75067 
1 1 1   24    1   15 o   28.975   6.4172   12.512   4.1985   14.488   5.9275   10.522   5.9477   31.545   8.9691   26.406   9.1803 5.138729 12.83440 
1 1 1   24    2    0 o   19.638   9.9565   6.6630   4.8269   6.6630   4.8269   6.6630   4.8269   19.638   9.9565   19.638   9.9565 0.000000 0.000000 
1 1 1   24    2    1 o   21.144   5.6085   4.4224   3.3060   7.6891   5.0267   1.9323   4.3887   24.738   8.4525   17.550   7.3741 7.188004 11.21700 
1 1 1   24    2    2 o   21.963   5.4709   5.4664   2.9218   4.6115   3.6948   6.8936   4.7737   20.246   7.2159   23.681   8.2253 -3.435852 10.94186 
1 1 1   24    2    3 o   19.520   5.3752   3.8212   3.0187   4.2593   3.9443   3.2018   4.6900   19.873   7.4081   19.167   7.7905 0.7063141 10.75042 
1 1 1   24    2    4 o   15.450   4.8810  -0.5100   3.0925  -1.5882   4.2129   0.7500   4.5541   14.255   6.5230   16.645   7.2627 -2.389814 9.762043 
1 1 1   24    2    5 o   43.107   4.4181   19.409   3.6416   15.683   4.4258   27.220   6.4077   37.463   5.9068   48.751   6.5718 -11.28788 8.836273 
1 1 1   24    2    6 o   24.625   5.6665   7.3152   3.6740   11.816   4.9428   1.7578   5.4922   30.655   7.9840   18.595   8.0431 12.05921 11.33297 
1 1 1   24    2    7 o   43.701   4.5472   21.869   3.9416   22.598   5.3277   20.988   5.8586   44.913   5.9312   42.490   6.8941 2.422401 9.094338 
1 1 1   24    2    8 o   47.035   4.3730   25.422   4.0056   27.553   5.2928   22.565   6.1282   50.126   5.2795   43.945   6.9726 6.181042 8.745914 
1 1 1   24    2    9 o   29.260   5.8165   10.826   4.0403   4.2448   5.6619   17.655   5.7672   20.856   8.5319   37.665   7.9077 -16.80978 11.63297 
1 1 1   24    2   10 o   23.649   6.3215   6.9304   4.0927   6.7624   5.7096   7.1080   5.8695   23.445   8.8734   23.853   9.0059 -0.4074974 12.64293 
1 1 1   24    2   11 o   18.668   5.7376   1.7684   3.9893   2.1766   5.7154   1.3805   5.5709   19.053   8.2225   18.282   8.0044 0.7704563 11.47521 
1 1 1   24    2   12 o   25.982   6.1778   8.7766   4.0342   5.0621   5.8242   12.202   5.5933   21.657   8.7298   30.308   8.7436 -8.650759 12.35550 
1 1 1   24    2   13 o   18.551   5.7310   1.7670   4.0433   1.0107   5.7561   2.5036   5.6808   18.015   7.9911   19.088   8.2171 -1.072754 11.46206 
1 1 1   24    2   14 o   54.732   4.1807   34.268   4.5616   37.181   6.7909   31.874   6.1577   56.752   5.9830   52.712   5.8409 4.040203 8.361351 
1 1 1   24    3    0 o   44.310   5.7168   21.005   5.0766   21.005   5.0766   21.005   5.0766   44.310   5.7168   44.310   5.7168 0.000000 0.000000 
1 1 1   24    3    1 o   32.715   5.4182   12.991   3.5102   10.058   4.7314   16.581   5.2352   28.261   8.0062   37.169   7.3027 -8.907784 10.83639 
1 1 1   24    3    2 o   44.994   4.0728   22.799   3.5909   26.319   4.9412   18.858   5.2274   49.275   5.0139   40.713   6.4197 8.561512 8.145697 
1 1 1   24    3    3 f   48.088   4.1754   25.592   3.9702   24.311   5.1924   27.396   6.1604   46.963   5.5283   49.213   6.2589 -2.250587 8.350760 
1 1 1   24    3    4 o   35.409   6.0275   16.168   4.2533   13.531   6.0963   18.668   5.9369   31.889   9.1052   38.929   7.9005 -7.040161 12.05501 
1 1 1   24    3    5 o   57.657   3.3257   35.617   3.6444   35.390   4.5111   36.041   6.1839   58.029   3.8870   57.284   5.3975 0.7444725 6.651440 
1 1 1   24    3    6 o   49.825   4.5706   28.222   4.5300   32.302   6.6132   24.616   6.2178   53.466   6.1845   46.185   6.7314 7.280785 9.141117 
1 1 1   24    3    7 o   49.855   4.6172   28.935   4.4831   23.305   6.5325   33.948   6.1638   44.316   7.3703   55.394   5.5635 -11.07808 9.234433 
1 1 1   24    3    8 o   40.347   5.3021   20.415   4.0467   25.020   5.4342   14.683   6.0631   47.380   5.7346   33.314   8.9198 14.06642 10.60420 
1 1 1   24    3    9 o   36.475   5.2650   16.989   3.7136   21.085   4.9135   11.532   5.6712   43.539   5.6427   29.411   8.8906 14.12740 10.53008 
1 1 1   24    3   10 o   40.651   5.4206   20.039   4.2944   24.175   6.2897   16.427   5.8777   45.462   6.9175   35.840   8.3475 9.621983 10.84127 
1 1 1   24    3   11 o   27.438   6.4203   10.125   4.0991   10.032   5.9149   10.211   5.6860   27.264   9.1689   27.612   8.9897 -0.3482571 12.84067 
1 1 1   24    3   12 o   24.729   6.2317   7.7532   4.0902   4.3261   5.8873   10.951   5.6866   20.978   8.6603   28.481   8.9629 -7.502632 12.46334 
1 1 1   24    3   13 o   32.735   6.2430   14.651   4.2210   12.849   6.1903   16.216   5.7705   30.197   9.3213   35.273   8.3074 -5.075142 12.48593 
1 1 1   24    3   14 o   21.737   6.2168   5.7976   4.1943   5.1358   6.0419   6.4133   5.8272   21.160   8.7567   22.313   8.8271 -1.152529 12.43370 
1 1 1   24    4    0 f   10.103   7.0153  -2.3914   4.6235  -2.3914   4.6235  -2.3914   4.6235   10.103   7.0153   10.103   7.0153 0.000000 0.000000 
1 1 1   24    4    1 o   19.972   5.4025   3.2509   3.2936  -0.5435   4.5584   7.3956   4.7642   15.583   7.0023   24.361   8.2288 -8.777643 10.80491 
1 1 1   24    4    2 o   37.068   5.1453   16.411   3.6679   15.532   4.9615   17.470   5.4467   36.076   7.1303   38.061   7.4200 -1.985153 10.29070 
1 1 1   24    4    3 o   38.606   5.2458   17.528   3.9325   12.516   5.2428   23.976   5.9462   31.380   8.2458   45.833   6.4869 -14.45320 10.49159 
1 1 1   24    4    4 o   38.175   5.1856   16.311   3.8085   10.717   4.8282   25.524   6.1962   29.140   8.0310   47.209   6.5624 -18.06932 10.37127 
1 1 1   24    4    5 o   58.102   3.5556   36.567   4.1143   35.725   5.5472   37.598   6.1340   57.546   4.8198   58.658   5.2286 -1.111744 7.111176 
1 1 1   24    4    6 o   28.477   6.4358   10.873   4.1609   9.9097   6.0936   11.714   5.6953   27.193   9.3063   29.761   8.8921 -2.568323 12.87156 
1 1 1   24    4    7 o   41.337   5.3121   20.853   4.2249   17.937   6.2364   23.325   5.7436   37.429   8.5197   45.246   6.3471 -7.817055 10.62412 
1 1 1   24    4    8 o   35.303   6.2325   16.347   4.3858   16.167   6.4213   16.503   6.0045   34.797   9.1174   35.810   8.5001 -1.012657 12.46507 
1 1 1   24    4    9 o   25.457   9.1284   8.5198   5.9208   8.5198   5.9208  ?   ?    25.457   9.1284  ?   ?       ?      ? 
1 1 1   24    4   10 o   52.005   5.2848   30.219   5.0607   38.582   9.5182   26.923   5.9752   55.270   8.6107   48.741   6.1296 6.528885 10.56959 
1 1 1   24    4   11 f   19.745   6.2511   1.2296   4.8066   2.8436   8.4198   0.4493   5.8544   21.606   9.6171   17.885   7.9884 3.720915 12.50212 
1 1 1   24    4   12 o   38.854   6.7775   21.760   5.1332   18.502   9.6932   23.031   6.0514   33.400   11.709   44.309   6.8286 -10.90891 13.55493 
1 1 1   24    4   13 o   29.632   6.4982   13.642   4.8939   5.4243   8.7995   17.322   5.8887   22.828   10.027   36.436   8.2686 -13.60755 12.99642 
1 1 1   24    4   14 o   23.065   6.4461   7.3749   4.7028   1.9450   8.7017   9.6153   5.5894   20.281   9.3198   25.850   8.9078 -5.568544 12.89219 
1 1 1   24    5    0 o   10.508   7.3537  -3.5480   5.4440  -3.5480   5.4440  -3.5480   5.4440   10.508   7.3537   10.508   7.3537 0.000000 0.000000 
1 1 1   24    5    1 o   24.642   6.1268   7.3830   3.9591   10.795   5.5716   3.9025   5.6269   28.659   8.8425   20.626   8.4830 8.032806 12.25367 
1 1 1   24    5    2 o   32.746   5.9520   13.681   3.8896   13.450   5.1077   13.999   6.0011   32.885   7.8612   32.607   8.9391 0.2780190 11.90402 
1 1 1   24    5    3 o   20.271   5.7236   3.4942   3.5691   1.1145   4.7466   6.5898   5.4138   17.200   7.4589   23.342   8.6835 -6.142740 11.44724 
1 1 1   24    5    4 o   35.451   5.3789   15.683   3.7522   18.367   5.0228   12.294   5.6443   40.283   6.2344   30.619   8.7671 9.664131 10.75779 
1 1 1   24    5    5 o   20.299   5.6723   2.2067   3.7559  -2.6446   4.9593   8.7318   5.7515   14.743   6.8752   25.855   9.0238 -11.11150 11.34451 
1 1 1   24    5    6 o   29.824   6.0383   11.212   3.7490   9.2882   4.8465   14.078   5.9155   26.935   8.2342   32.713   8.8340 -5.777252 12.07652 
1 1 1   24    5    7 o   28.535   5.7965   10.792   3.5746   12.400   4.5546   8.2133   5.7682   31.906   7.2935   25.164   9.0113 6.741444 11.59304 
1 1 1   24    5    8 o   56.777   4.1066   35.716   4.6148   38.597   7.1462   33.655   6.0440   58.389   6.1195   55.166   5.4780 3.222301 8.213203 
1 1 1   24    5    9 o   21.695   6.1623   5.0461   4.0639   5.4264   6.0938   4.7415   5.4537   22.194   8.9365   21.196   8.4875 0.9980793 12.32469 
1 1 1   24    5   10 o   57.781   5.7713   39.357   6.5071   51.538   10.714   32.238   8.1909   64.299   8.3312   51.263   7.9890 13.03587 11.54268 
1 1 1   24    5   11 o   22.729   6.9699   4.8552   5.8163   3.4265   9.5414   5.7000   7.3371   22.538   10.129   22.920   9.5774 -0.3828888 13.93980 
1 1 1   24    5   12 o   26.422   7.3467   7.2758   6.2823   19.188   9.6760  -1.4056   8.2602   33.828   11.714   19.016   8.8698 14.81181 14.69337 
1 1 1   24    5   13 o   27.012   7.3040   9.7065   5.6897   18.560   9.0869   3.9969   7.2971   32.990   11.359   21.034   9.1854 11.95616 14.60804 
1 1 1   24    5   14 o   28.700   7.1905   11.144   5.7703   24.694   9.2379   2.4751   7.3890   37.799   11.331   19.601   8.8553 18.19831 14.38099 
1 1 1   24    6    0 o   12.022   8.1915  -1.3646   5.7649  -1.3646   5.7649  -1.3646   5.7649   12.022   8.1915   12.022   8.1915 0.000000 0.000000 
1 1 1   24    6    1 o   24.334   6.2932   7.3800   3.9712   7.7838   6.0515   7.0746   5.2628   24.771   9.1876   23.896   8.6025 0.8751373 12.58632 
1 1 1   24    6    2 o   28.076   6.2671   10.368   3.9423   11.190   5.6189   9.5705   5.5326   29.131   8.8583   27.021   8.8676 2.109802 12.53412 
1 1 1   24    6    3 o   17.369   5.4458  -0.5630   3.9111   3.3705   5.6803  -4.1089   5.3931   20.143   8.4225   14.595   6.9058 5.547673 10.89168 
1 1 1   24    6    4 o   26.104   6.2577   8.7755   3.9797   6.4835   5.5783   11.151   5.6792   23.213   8.7752   28.995   8.9237 -5.781988 12.51543 
1 1 1   24    6    5 o   25.792   6.4182   8.0781   4.2969   12.895   6.4565   4.2486   5.7569   30.612   9.5338   20.971   8.5952 9.641329 12.83634 
1 1 1   24    6    6 o   20.176   5.6439   3.7068   3.6097   6.5677   4.8667   0.2080   5.3820   23.143   8.2783   17.209   7.6737 5.933769 11.28788 
1 1 1   24    6    7 o   46.670   5.5532   27.752   4.3430   29.429   5.1373   23.550   8.1303   52.063   4.9337   41.277   9.9503 10.78567 11.10632 
1 1 1   24    6    8 o   25.906   6.6886   9.0740   4.7077   11.290   6.0318   5.6197   7.5301   28.799   9.2499   23.013   9.6638 5.786121 13.37721 
1 1 1   24    6    9 o   41.780   7.4046   24.619   6.1294   27.508   9.4219   22.500   8.0707   43.454   10.860   40.106   10.068 3.348068 14.80925 
1 1 1   24    6   10 o   21.475   6.0082   5.0458   3.8928   2.8122   6.3910   6.3634   4.9085   20.126   8.6903   22.824   8.2988 -2.698120 12.01632 
1 1 1   24    6   11 f   39.750   5.5488   18.504   4.2880   29.288   6.8858   11.673   5.4802   49.901   6.8994   29.599   8.6923 20.30230 11.09765 
1 1 1   24    6   12 o   21.903   6.4448   5.3482   4.5993   2.2773   8.8286   6.4921   5.3882   21.106   9.5908   22.700   8.6116 -1.593596 12.88966 
1 1 1   24    6   13 o   19.855   6.2619   2.6379   4.5265   4.4274   8.9074   2.0150   5.2557   21.783   9.7882   17.928   7.8125 3.854679 12.52373 
1 1 1   24    7    0 o   18.002   10.123   5.6673   5.4563   5.6673   5.4563   5.6673   5.4563   18.002   10.123   18.002   10.123 0.000000 0.000000 
1 1 1   24    7    1 o   29.770   6.0580   11.456   4.0667   16.374   5.8162   6.7521   5.6883   35.998   8.2508   23.542   8.8724 12.45567 12.11592 
1 1 1   24    7    2 f   23.540   6.2398   6.5639   4.0209   4.6403   5.4893   8.7909   5.9064   21.200   8.5042   25.879   9.1335 -4.679268 12.47968 
1 1 1   24    7    3 o   38.412   5.5426   18.368   4.1740   13.832   5.9574   22.742   5.8499   32.334   8.9251   44.489   6.5744 -12.15504 11.08512 
1 1 1   24    7    4 o   29.201   6.2333   11.200   3.9333   12.323   5.8326   10.264   5.3268   30.411   8.9791   27.990   8.6481 2.421038 12.46650 
1 1 1   24    7    5 o   22.779   6.6203   5.4701   4.6965   4.6665   5.8877   6.8759   7.7877   21.405   8.7192   24.152   9.9644 -2.747597 13.24062 
1 1 1   24    7    6 o   21.369   6.1275   0.4687   4.4657  -5.9687   5.5797   11.941   7.4486   13.943   6.7214   28.796   10.247 -14.85336 12.25497 
1 1 1   24    7    7 o   27.154   5.9496   8.9390   3.7053   14.064   5.7587   5.3183   4.8403   32.771   8.6562   21.537   8.1645 11.23404 11.89914 
1 1 1   24    7    8 o   41.406   5.5208   20.886   4.3799   23.909   6.6609   18.583   5.8134   44.020   7.8478   38.793   7.7671 5.227207 11.04156 
1 1 1   24    7    9 o   24.934   6.6240   8.1605   4.3905   5.8845   8.6299   8.9553   5.0998   23.638   10.151   26.231   8.5133 -2.593185 13.24800 
1 1 1   24    7   10 o   24.066   6.3393   7.5535   4.4830   0.3747   8.6735   10.170   5.2368   20.379   9.3394   27.754   8.5746 -7.375423 12.67869 
1 1 1   24    7   11 o   30.313   6.5776   13.232   4.4204   11.137   7.5873   14.309   5.4388   27.445   10.266   33.181   8.2262 -5.735571 13.15523 
1 1 1   24    7   12 o   16.259   7.4559   0.0000   0.0000  ?   ?   -0.9101   5.5367  ?   ?    16.259   7.4559      ?      ? 
1 1 1   24    7   13 o   17.527   8.4053   0.0000   0.0000  ?   ?   -3.6360   8.4465  ?   ?    17.527   8.4053      ?      ? 
1 1 1   24    8    0 o   54.117   6.2091   32.301   6.5691   32.301   6.5691   32.301   6.5691   54.117   6.2091   54.117   6.2091 0.000000 0.000000 
1 1 1   24    8    1 o   33.078   6.1843   14.128   4.1429   12.247   5.5084   16.577   6.2862   30.601   8.6288   35.555   8.8616 -4.953667 12.36865 
1 1 1   24    8    2 o   24.346   6.1548   7.3858   3.8817   5.1745   5.4918   9.5935   5.4873   21.709   8.5753   26.982   8.8313 -5.273241 12.30962 
1 1 1   24    8    3 o   32.066   6.6164   14.341   4.5262   15.315   5.6373   12.574   7.5931   34.709   8.2343   29.423   10.359 5.285748 13.23276 
1 1 1   24    8    4 o   19.683   6.0884  -1.8689   4.8231  -8.6297   6.1808   8.6582   7.7126   13.769   6.7327   25.597   10.146 -11.82840 12.17675 
1 1 1   24    8    5 o   19.934   5.7386   3.2297   3.6157   6.1287   5.6096   1.1694   4.7291   22.719   8.7381   17.149   7.4411 5.569708 11.47717 
1 1 1   24    8    6 o   39.484   5.5544   19.139   4.2183   21.831   6.3222   16.979   5.6632   42.087   7.8037   36.881   7.9062 5.205662 11.10885 
1 1 1   24    8    7 o   19.523   5.7193   2.6007   3.8680  -0.9550   5.5553   5.9465   5.3889   16.600   7.5604   22.445   8.5837 -5.844912 11.43852 
1 1 1   24    8    8 o   61.406   3.9431   42.565   4.7324   35.693   7.0013   48.346   6.4216   55.972   6.2543   66.839   4.8037 -10.86708 7.886190 
1 1 1   24    8    9 o   36.860   7.0458   17.810   5.1483   13.978   6.3364   25.252   8.8311   31.896   9.3403   41.824   10.551 -9.928392 14.09160 
1 1 1   24    8   10 o   32.676   7.7275   16.771   6.1777   12.172   8.7738   21.294   8.6999   28.086   10.902   37.265   10.955 -9.179508 15.45501 
1 1 1   24    8   11 o   19.097   6.2787  -0.5978   5.7917  -1.0411   8.3742  -0.1914   8.0187   19.030   8.8973   19.165   8.8617 -0.1353550 12.55748 
1 1 1   24    8   12 f   15.636   5.3495  -5.6898   4.4929  -0.2449   8.0148  -8.1849   5.4256   18.757   8.7442   12.516   6.1649 6.240426 10.69893 
1 1 1   24    9    0 o   14.358   9.0366   2.4197   5.3252   2.4197   5.3252   2.4197   5.3252   14.358   9.0366   14.358   9.0366 0.000000 0.000000 
1 1 1   24    9    1 o   29.527   6.3284   11.671   4.0600   11.281   5.8827   12.026   5.6104   28.906   9.1198   30.147   8.7763 -1.240797 12.65678 
1 1 1   24    9    2 o   26.625   6.9443   9.5303   4.7541   8.9691   5.8976   10.572   8.0339   25.987   9.1312   27.263   10.465 -1.275555 13.88854 
1 1 1   24    9    3 f   61.089   4.6540   42.347   5.5331   40.046   7.0013   46.174   9.0302   59.758   5.8580   62.419   7.2335 -2.660641 9.308031 
1 1 1   24    9    4 o   17.663   5.4083  -0.0484   3.6977   4.8725   5.5525  -3.9699   4.9567   21.385   8.5636   13.941   6.6078 7.443620 10.81657 
1 1 1   24    9    5 o   61.339   3.7362   41.165   4.5720   44.066   6.7660   38.726   6.2022   63.251   5.3485   59.427   5.2183 3.824371 7.472467 
1 1 1   24    9    6 o   21.584   6.1959   4.7800   4.1913   6.2087   6.0790   3.4854   5.7867   22.945   9.0352   20.222   8.4807 2.723534 12.39182 
1 1 1   24    9    7 o   45.572   6.2571   26.708   5.2320   26.701   6.4007   26.720   9.0822   48.006   6.6666   43.138   10.591 4.867420 12.51423 
1 1 1   24    9    8 o   18.944   5.8278  -0.2533   4.7853   6.1998   6.0276 -11.2545   7.8701   22.841   8.9960   15.047   7.4112 7.794166 11.65565 
1 1 1   24    9    9 o   31.721   6.7187   15.043   4.9443   18.211   6.2284   9.6459   8.1304   37.369   8.5199   26.073   10.391 11.29540 13.43749 
1 1 1   24    9   10 o   17.633   5.5766  -0.0607   4.3481  -9.2453   8.0594   3.7103   5.1641   15.654   7.6621   19.613   8.1047 -3.959199 11.15323 
1 1 1   24    9   11 f   16.192   5.4073  -2.6084   4.5129  -7.9389   8.3876  -0.4365   5.3538   16.157   7.8875   16.227   7.3989 -0.7054520E-01 10.81467 
1 1 1   24   10    0 o   42.039   8.1310   21.128   6.1147   21.128   6.1147   21.128   6.1147   42.039   8.1310   42.039   8.1310 0.000000 0.000000 
1 1 1   24   10    1 o   20.781   6.0972  -0.9921   4.3638  -6.9754   5.2876   11.786   7.7273   13.063   6.3549   28.500   10.408 -15.43696 12.19443 
1 1 1   24   10    2 f   38.482   4.8377   15.220   3.4503   26.992   6.1841   9.8984   4.1575   48.581   6.3647   28.383   7.2872 20.19777 9.675362 
1 1 1   24   10    3 o   34.938   5.9122   15.664   4.0823   16.910   5.7873   14.429   5.7593   36.609   8.1187   33.267   8.5967 3.341640 11.82441 
1 1 1   24   10    4 o   16.916   5.3768  -0.6409   3.8555   2.0400   5.6241  -3.0181   5.2958   18.855   8.1471   14.977   7.0189 3.878495 10.75361 
1 1 1   24   10    5 o   21.460   6.3692   4.3859   4.6043   5.7837   5.5415   1.2694   8.2745   22.306   8.6629   20.615   9.3391 1.691008 12.73835 
1 1 1   24   10    6 o   59.924   4.9835   43.424   5.5708   46.926   7.0121   37.433   9.1726   65.196   5.3777   54.653   8.3917 10.54383 9.966972 
1 1 1   24   10    7 o   32.796   5.9768   13.426   3.9524   18.687   6.2722   9.9619   5.0902   38.059   8.4619   27.533   8.4431 10.52583 11.95361 
1 1 1   24   10    8 o   62.894   3.6665   43.833   4.5732   41.684   6.7924   45.614   6.1851   61.030   5.5648   64.757   4.7756 -3.727131 7.332992 
1 1 1   24   10    9 o   55.773   4.0739   35.265   4.5012   36.024   6.8591   34.691   5.9653   55.842   6.1415   55.704   5.3544 0.1377754 8.147868 
1 1 1   24   10   10 o   28.533   6.2494   12.005   4.1317   8.7346   6.5261   14.192   5.3377   24.554   9.4298   32.513   8.2035 -7.959536 12.49876 
1 1 1   24   11    0 o   20.867   12.306   8.4018   8.6015   8.4018   8.6015   8.4018   8.6015   20.867   12.306   20.867   12.306 0.000000 0.000000 
1 1 1   24   11    1 o   42.999   4.5774   20.725   3.8875   25.155   6.0876   17.674   5.0518   46.752   6.5106   39.246   6.4360 7.505032 9.154727 
1 1 1   24   11    2 o   25.599   6.2160   8.4064   3.8776   10.638   5.7176   6.5057   5.2764   28.139   9.0025   23.060   8.5738 5.078653 12.43203 
1 1 1   24   11    3 o   41.525   5.2829   20.655   4.2687   17.371   5.7739   24.614   6.3395   37.206   7.9894   45.844   6.9142 -8.638058 10.56582 
1 1 1   24   11    4 o   70.905   4.2034   55.399   5.5875   52.980   6.7747   60.545   9.8810   69.884   4.8471   71.926   6.8689 -2.041939 8.406881 
1 1 1   24   11    5 o   27.567   7.1703   10.656   5.1181   9.2463   6.6162   12.757   8.0765   26.014   9.6150   29.121   10.640 -3.106520 14.34052 
1 1 1   24   11    6 o   55.773   4.1017   35.043   4.5733   35.816   6.5863   34.324   6.3551   56.315   5.8477   55.231   5.7532 1.084061 8.203391 
1 1 1   24   11    7 o   18.547   5.6594   1.9739   3.7937   3.8656   5.8740   0.6201   4.9691   20.311   8.5324   16.783   7.4372 3.527805 11.31872 
1 1 1   24   11    8 o   61.043   3.6583   41.250   4.4481   44.027   6.6619   39.016   5.9752   62.720   5.3108   59.366   5.0325 3.353672 7.316505 
1 1 1   24   11    9 o   14.851   4.9429  -2.6458   3.7105  -1.5372   5.7309  -3.4459   4.8687   15.954   7.4208   13.748   6.5316 2.206046 9.885843 
1 1 1   24   12    0 o   16.813   9.6449   4.8466   5.0684   4.8466   5.0684   4.8466   5.0684   16.813   9.6449   16.813   9.6449 0.000000 0.000000 
1 1 1   24   12    1 o   28.996   6.5618   11.963   4.3511   9.5469   7.8104   13.050   5.2394   26.156   10.259   31.836   8.1847 -5.680649 13.12357 
1 1 1   24   12    2 o   27.171   6.1722   9.6431   4.2025   4.3974   5.9996   14.696   5.8884   21.062   8.7216   33.280   8.7360 -12.21786 12.34435 
1 1 1   24   12    3 o   22.233   6.3568   5.6328   4.3562   6.0014   5.6436   5.0894   6.8520   22.407   8.7341   22.059   9.2387 0.3481483 12.71369 
1 1 1   24   12    4 o   49.019   4.3629   27.143   4.2290   30.332   6.6016   24.923   5.5075   51.128   6.4559   46.910   5.8703 4.217754 8.725769 
1 1 1   24   12    5 o   44.374   4.7380   23.255   4.1877   21.528   5.9827   24.914   5.8636   42.388   7.0571   46.361   6.3239 -3.972706 9.475974 
1 1 1   24   12    6 f   52.249   6.2948   31.812   6.5780   31.812   6.5780  ?   ?    52.249   6.2948  ?   ?       ?      ? 
1 1 1   24   12    7 o   34.898   5.8734   16.576   4.0803   13.739   6.0091   19.003   5.5581   30.972   9.1042   38.825   7.4232 -7.852591 11.74690 
1 1 1   24   12    8 o   24.872   6.1759   8.8680   3.8071   8.7911   5.6227   8.9331   5.1734   24.659   8.8904   25.084   8.5750 -0.4250164 12.35186 
1 1 1   24   13    0 o   27.889   10.591   12.075   5.5263   12.075   5.5263   12.075   5.5263   27.889   10.591   27.889   10.591 0.000000 0.000000 
1 1 1   24   13    1 o   29.004   10.559   13.148   7.9478   13.148   7.9478  ?   ?    29.004   10.559  ?   ?       ?      ? 
1 1 1   24   13    2 o   24.581   6.9941   7.9483   5.1786   10.913   8.2051   5.9853   6.6763   26.729   10.506   22.434   9.2358 4.294645 13.98826 
1 1 1   24   13    3 o   16.886   5.3526   0.3416   3.7636  -0.9514   5.6755   1.3565   5.0283   16.437   7.5422   17.335   7.5971 -0.8977585 10.70516 
1 1 1   24   13    4 o   32.465   5.9987   14.312   3.9494   13.406   5.6626   15.170   5.5111   31.119   8.7403   33.811   8.2185 -2.691723 11.99738 
1 1 1   24   13    5 o   51.461   4.1007   30.755   4.1614   27.511   6.1365   33.516   5.6622   48.237   6.3607   54.685   5.1771 -6.447380 8.201318 
1 1 1   24   13    6 o   43.211   4.9473   22.975   4.1755   25.592   6.1646   20.756   5.6757   45.907   6.7143   40.516   7.2678 5.390240 9.894559 
1 1 1   24   14    0 o   54.575   5.6814   32.872   6.0811   32.872   6.0811   32.872   6.0811   54.575   5.6814   54.575   5.6814 0.000000 0.000000 
1 1 1   24   14    1 o   18.165   5.6953   1.8224   4.0686   2.5102   5.0749   0.5848   6.8072   18.100   7.7786   18.230   8.3209 -0.1298866 11.39055 
1 1 1   24   14    2 o   25.035   6.8929   8.6819   4.4902   12.509   8.9981   7.4127   5.1815   26.848   10.839   23.222   8.5184 3.625912 13.78575 
1 1 1   24   14    3 o   12.689   4.4271  -8.4150   3.9675  -8.3004   6.0256  -8.5027   5.2716   13.250   6.5271   12.128   5.9830 1.122431 8.854296 
#END OF REFLECTIONS
