data_r4qazsf
# 
_audit.revision_id    1_0
_audit.creation_date  2014-09-10
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4qaz 
_cell.length_a      56.5150 
_cell.length_b      56.5150 
_cell.length_c      63.5460 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   120.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97900 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.967 
_diffrn_reflns.pdbx_d_res_low    26.650 
_diffrn_reflns.limit_h_max       24 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       14 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       32 
_diffrn_reflns.limit_l_min       -32 
_diffrn_reflns.number            8699 
_diffrn_reflns.pdbx_number_obs   8428 
# 
_entry.id   4qaz 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4qaz 
_symmetry.space_group_name_H-M   'P 31 2 1' 
_symmetry.Int_Tables_number      152 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'          
2 '-Y,  X-Y,  Z+1/3'   
3 '-X+Y,  -X,  Z+2/3'  
4 'Y,  X,  -Z'         
5 '-X,  -X+Y,  -Z+1/3' 
6 'X-Y,  -Y,  -Z+2/3'  
# 
#
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    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    9 o  226.622   22.043  532.247   98.172  532.247   98.172  532.247   98.172  226.622   22.043  226.622   22.043 -0.000000 0.000000 
1 1 1    0    0   12 o  369.326   27.131  1397.35  198.247  1397.35  198.247  1397.35  198.247  369.326   27.131  369.326   27.131 -0.000000 0.000000 
1 1 1    0    0   15 o  187.635   13.762  358.368   51.088  358.368   51.088  358.368   51.088  187.635   13.762  187.635   13.762 -0.000000 0.000000 
1 1 1    0    0   18 o   36.230   3.2336   13.441   2.3078   13.441   2.3078   13.441   2.3078   36.230   3.2336   36.230   3.2336 -0.000000 0.000000 
1 1 1    0    0   21 o   91.545   6.9151   85.527   12.518   85.527   12.518   85.527   12.518   91.545   6.9151   91.545   6.9151 -0.000000 0.000000 
1 1 1    0    0   24 o   87.000   6.3081   77.414   10.860   77.414   10.860   77.414   10.860   87.000   6.3081   87.000   6.3081 -0.000000 0.000000 
1 1 1    0    0   27 o   22.892   3.5430   5.5331   1.5348   5.5331   1.5348   5.5331   1.5348   22.892   3.5430   22.892   3.5430 -0.000000 0.000000 
1 1 1    0    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0  -32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0  -29 o   22.822   2.0665   5.3830   0.9287   5.3830   0.9287   5.3830   0.9287   22.822   2.0665   22.822   2.0665 -0.000000 0.000000 
1 1 1    1    0  -28 o   10.242   4.0328   1.4681   0.7897   1.4681   0.7897   1.4681   0.7897   10.242   4.0328   10.242   4.0328 -0.000000 0.000000 
1 1 1    1    0  -27 o   27.082   1.7816   7.4572   0.9565   7.4572   0.9565   7.4572   0.9565   27.082   1.7816   27.082   1.7816 -0.000000 0.000000 
1 1 1    1    0  -26 o   38.008   1.7120   14.575   1.2957   14.575   1.2957   14.575   1.2957   38.008   1.7120   38.008   1.7120 -0.000000 0.000000 
1 1 1    1    0  -25 o   98.595   3.8338   98.684   7.5350   98.684   7.5350   98.684   7.5350   98.595   3.8338   98.595   3.8338 -0.000000 0.000000 
1 1 1    1    0  -24 o   10.230   3.6669   1.3902   0.6840   1.3902   0.6840   1.3902   0.6840   10.230   3.6669   10.230   3.6669 -0.000000 0.000000 
1 1 1    1    0  -23 o   30.909   1.7295   9.6538   1.0621   9.6538   1.0621   9.6538   1.0621   30.909   1.7295   30.909   1.7295 -0.000000 0.000000 
1 1 1    1    0  -22 o   57.388   2.5545   33.188   2.9195   33.188   2.9195   33.188   2.9195   57.388   2.5545   57.388   2.5545 -0.000000 0.000000 
1 1 1    1    0  -21 o  105.648   4.4650  112.714   9.3980  112.714   9.3980  112.714   9.3980  105.648   4.4650  105.648   4.4650 -0.000000 0.000000 
1 1 1    1    0  -20 o   42.825   2.0290   18.473   1.7294   18.473   1.7294   18.473   1.7294   42.825   2.0290   42.825   2.0290 -0.000000 0.000000 
1 1 1    1    0  -19 o  152.973   6.4114  236.150   19.541  236.150   19.541  236.150   19.541  152.973   6.4114  152.973   6.4114 -0.000000 0.000000 
1 1 1    1    0  -18 o   54.697   2.4352   30.107   2.6526   30.107   2.6526   30.107   2.6526   54.697   2.4352   54.697   2.4352 -0.000000 0.000000 
1 1 1    1    0  -17 o  287.734   12.019  838.893   68.905  838.893   68.905  838.893   68.905  287.734   12.019  287.734   12.019 -0.000000 0.000000 
1 1 1    1    0  -16 o   74.010   3.1683   55.098   4.6712   55.098   4.6712   55.098   4.6712   74.010   3.1683   74.010   3.1683 -0.000000 0.000000 
1 1 1    1    0  -15 o   56.644   2.5488   32.287   2.8750   32.287   2.8750   32.287   2.8750   56.644   2.5488   56.644   2.5488 -0.000000 0.000000 
1 1 1    1    0  -14 o  126.292   5.2885  160.466   13.307  160.466   13.307  160.466   13.307  126.292   5.2885  126.292   5.2885 -0.000000 0.000000 
1 1 1    1    0  -13 o  188.701   7.8610  358.613   29.556  358.613   29.556  358.613   29.556  188.701   7.8610  188.701   7.8610 -0.000000 0.000000 
1 1 1    1    0  -12 o   86.035   3.6369   74.450   6.2338   74.450   6.2338   74.450   6.2338   86.035   3.6369   86.035   3.6369 -0.000000 0.000000 
1 1 1    1    0  -11 o  254.367   13.882  658.958   70.179  658.958   70.179  658.958   70.179  254.367   13.882  254.367   13.882 -0.000000 0.000000 
1 1 1    1    0  -10 o  179.249   9.7493  325.720   34.734  325.720   34.734  325.720   34.734  179.249   9.7493  179.249   9.7493 -0.000000 0.000000 
1 1 1    1    0   -9 f   25.358   1.5246   6.5007   0.7674   6.5007   0.7674   6.5007   0.7674   25.358   1.5246   25.358   1.5246 -0.000000 0.000000 
1 1 1    1    0   -8 o  161.708   8.7789  264.522   28.216  264.522   28.216  264.522   28.216  161.708   8.7789  161.708   8.7789 -0.000000 0.000000 
1 1 1    1    0   -7 o  292.219   15.894  867.353   92.311  867.353   92.311  867.353   92.311  292.219   15.894  292.219   15.894 -0.000000 0.000000 
1 1 1    1    0   -6 o  153.788   8.3523  239.192   25.530  239.192   25.530  239.192   25.530  153.788   8.3523  153.788   8.3523 -0.000000 0.000000 
1 1 1    1    0   -5 o   45.718   2.5218   21.098   2.2911   21.098   2.2911   21.098   2.2911   45.718   2.5218   45.718   2.5218 -0.000000 0.000000 
1 1 1    1    0   -4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   -3 o  149.076   8.0737  225.056   23.923  225.056   23.923  225.056   23.923  149.076   8.0737  149.076   8.0737 -0.000000 0.000000 
1 1 1    1    0   -2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    2 o  151.330   11.822  235.244   35.351  235.244   35.351  235.244   35.351  151.330   11.822  151.330   11.822 -0.000000 0.000000 
1 1 1    1    0    3 o  271.356   21.633  770.749  115.945  770.749  115.945  770.749  115.945  271.356   21.633  271.356   21.633 -0.000000 0.000000 
1 1 1    1    0    4 o  280.846   16.928  809.820   94.369  809.820   94.369  809.820   94.369  280.846   16.928  280.846   16.928 -0.000000 0.000000 
1 1 1    1    0    5 o   63.470   3.4873   40.673   4.3987   40.673   4.3987   40.673   4.3987   63.470   3.4873   63.470   3.4873 -0.000000 0.000000 
1 1 1    1    0    6 o   85.476   4.6845   73.777   7.9577   73.777   7.9577   73.777   7.9577   85.476   4.6845   85.476   4.6845 -0.000000 0.000000 
1 1 1    1    0    7 o  179.761   9.7555  326.826   34.856  326.826   34.856  326.826   34.856  179.761   9.7555  179.761   9.7555 -0.000000 0.000000 
1 1 1    1    0    8 o   72.684   3.9845   53.335   5.7556   53.335   5.7556   53.335   5.7556   72.684   3.9845   72.684   3.9845 -0.000000 0.000000 
1 1 1    1    0    9 o  333.431   18.322  1141.34  121.406  1141.34  121.406  1141.34  121.406  333.431   18.322  333.431   18.322 -0.000000 0.000000 
1 1 1    1    0   10 o  203.677   11.089  421.151   44.888  421.151   44.888  421.151   44.888  203.677   11.089  203.677   11.089 -0.000000 0.000000 
1 1 1    1    0   11 o  131.597   7.1736  175.158   18.763  175.158   18.763  175.158   18.763  131.597   7.1736  131.597   7.1736 -0.000000 0.000000 
1 1 1    1    0   12 f  167.612   6.9868  282.862   23.334  282.862   23.334  282.862   23.334  167.612   6.9868  167.612   6.9868 -0.000000 0.000000 
1 1 1    1    0   13 o   41.932   1.8713   17.689   1.5626   17.689   1.5626   17.689   1.5626   41.932   1.8713   41.932   1.8713 -0.000000 0.000000 
1 1 1    1    0   14 o  208.167   8.6542  436.538   35.896  436.538   35.896  436.538   35.896  208.167   8.6542  208.167   8.6542 -0.000000 0.000000 
1 1 1    1    0   15 o  106.850   4.4982  114.844   9.5759  114.844   9.5759  114.844   9.5759  106.850   4.4982  106.850   4.4982 -0.000000 0.000000 
1 1 1    1    0   16 o  272.995   12.508  754.756   67.982  754.756   67.982  754.756   67.982  272.995   12.508  272.995   12.508 -0.000000 0.000000 
1 1 1    1    0   17 o   87.669   3.7349   77.336   6.5230   77.336   6.5230   77.336   6.5230   87.669   3.7349   87.669   3.7349 -0.000000 0.000000 
1 1 1    1    0   18 o   28.519   1.7291   8.2246   0.9787   8.2246   0.9787   8.2246   0.9787   28.519   1.7291   28.519   1.7291 -0.000000 0.000000 
1 1 1    1    0   19 f  184.063   7.7091  342.480   28.272  342.480   28.272  342.480   28.272  184.063   7.7091  184.063   7.7091 -0.000000 0.000000 
1 1 1    1    0   20 o   66.653   2.8817   44.726   3.8259   44.726   3.8259   44.726   3.8259   66.653   2.8817   66.653   2.8817 -0.000000 0.000000 
1 1 1    1    0   21 o   43.730   2.0636   19.269   1.7962   19.269   1.7962   19.269   1.7962   43.730   2.0636   43.730   2.0636 -0.000000 0.000000 
1 1 1    1    0   22 o  120.546   5.1081  147.131   12.267  147.131   12.267  147.131   12.267  120.546   5.1081  120.546   5.1081 -0.000000 0.000000 
1 1 1    1    0   23 o   88.180   3.7958   78.604   6.6675   78.604   6.6675   78.604   6.6675   88.180   3.7958   88.180   3.7958 -0.000000 0.000000 
1 1 1    1    0   24 f   45.009   2.0539   20.431   1.8407   20.431   1.8407   20.431   1.8407   45.009   2.0539   45.009   2.0539 -0.000000 0.000000 
1 1 1    1    0   25 o   19.756   1.9488   4.0261   0.7563   4.0261   0.7563   4.0261   0.7563   19.756   1.9488   19.756   1.9488 -0.000000 0.000000 
1 1 1    1    0   26 o   31.908   1.7983   10.310   1.1400   10.310   1.1400   10.310   1.1400   31.908   1.7983   31.908   1.7983 -0.000000 0.000000 
1 1 1    1    0   27 o   14.707   3.2465   2.4746   0.8341   2.4746   0.8341   2.4746   0.8341   14.707   3.2465   14.707   3.2465 -0.000000 0.000000 
1 1 1    1    0   28 o   5.7562   3.5904   0.2614   0.8175   0.2614   0.8175   0.2614   0.8175   5.7562   3.5904   5.7562   3.5904 -0.000000 0.000000 
1 1 1    1    0   29 o   46.533   1.9010   21.932   1.7628   21.932   1.7628   21.932   1.7628   46.533   1.9010   46.533   1.9010 -0.000000 0.000000 
1 1 1    1    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    1 o  160.977   12.336  264.316   39.716  264.316   39.716  ?   ?   160.977   12.336  ?   ?       ?      ? 
1 1 1    1    1    2 o  163.291   7.2565  268.123   16.479  289.463   37.659  251.520   29.300  168.833   11.153  157.749   9.2871 11.08434 14.51310 
1 1 1    1    1    3 o  262.092   31.771  788.139  102.701  1174.47  306.218  593.183  154.527  295.406   53.823  228.778   33.772 66.62846 63.54120 
1 1 1    1    1    4 o  119.469   4.9629  143.258   8.3693  136.904   15.999  150.228   17.550  116.711   6.8540  122.228   7.1793 -5.517532 9.925740 
1 1 1    1    1    5 o  245.137   9.8117  609.131   33.893  546.694   63.745  680.023   72.375  231.814   13.749  258.459   14.001 -26.64531 19.62334 
1 1 1    1    1    6 o  274.561   10.479  764.399   40.663  784.824   83.492  745.008   79.271  278.083   15.012  271.039   14.624 7.044128 20.95726 
1 1 1    1    1    7 o  377.329   14.519  1456.66   77.459  1432.46  152.375  1481.69  157.546  374.214   20.359  380.444   20.706 -6.229248 29.03830 
1 1 1    1    1    8 o  159.724   6.0853  252.808   13.504  294.495   31.458  221.452   23.662  171.020   9.1972  148.429   7.9707 22.59087 12.17053 
1 1 1    1    1    9 o  169.096   6.6263  243.072   12.974  167.128   17.884  443.772   47.262  128.948   6.9345  209.243   11.294 -80.29510 13.25267 
1 1 1    1    1   10 o  162.114   6.1663  264.876   14.136  262.242   27.994  267.564   28.555  161.306   8.6772  162.922   8.7635 -1.615814 12.33256 
1 1 1    1    1   11 o  212.831   8.1280  457.376   24.378  430.093   45.844  488.360   52.061  206.159   11.119  219.503   11.859 -13.34325 16.25603 
1 1 1    1    1   12 o  241.976   7.0795  589.006   24.210  605.996   49.815  572.942   47.101  245.346   10.152  238.605   9.8701 6.741425 14.15909 
1 1 1    1    1   13 o   95.173   2.8197   90.243   3.7739   97.872   8.2024   83.742   6.9901   98.877   4.1477   91.469   3.8210 7.408394 5.639490 
1 1 1    1    1   14 o  208.920   6.1114  438.040   18.039  452.965   37.319  424.076   34.917  212.346   8.7874  205.493   8.4959 6.852600 12.22286 
1 1 1    1    1   15 o  110.313   3.2622  119.478   4.9759  142.654   11.845  102.688   8.5805  119.348   4.9623  101.279   4.2361 18.06844 6.524461 
1 1 1    1    1   16 f  140.874   4.1504  199.000   8.2665  202.534   16.833  195.589   16.243  142.099   5.9229  139.649   5.8158 2.450226 8.300893 
1 1 1    1    1   17 o  269.334   8.3199  735.866   31.634  674.795   60.814  802.074   65.930  257.695   11.800  280.974   11.732 -23.27908 16.63979 
1 1 1    1    1   18 o   63.731   1.9435   40.652   1.7512   40.078   3.4478   41.245   3.5590   63.274   2.7245   64.188   2.7723 -0.9140663 3.886941 
1 1 1    1    1   19 o   9.2912   1.9013   0.8818   0.2641   0.9176   0.5227   0.8453   0.5338   9.4450   2.6565   9.1374   2.7209 0.3075523 3.802608 
1 1 1    1    1   20 o  147.703   4.3739  220.611   9.1348  223.783   18.529  217.527   18.017  148.738   6.2287  146.668   6.1422 2.070740 8.747802 
1 1 1    1    1   21 f   41.763   1.4051   17.464   0.8294   16.916   1.6182   18.040   1.7016   41.093   1.9690   42.434   2.0051 -1.341022 2.810197 
1 1 1    1    1   22 o   72.944   2.2141   53.498   2.2835   52.601   4.4932   54.425   4.6434   72.326   3.1062   73.563   3.1561 -1.236740 4.428241 
1 1 1    1    1   23 o   18.647   1.5052   3.4348   0.3376   1.3402   0.5505   6.7565   0.8731   11.328   2.4972   25.966   1.6812 -14.63814 3.010335 
1 1 1    1    1   24 o   13.063   1.8997   1.7585   0.3457   1.3457   0.6673   2.2021   0.7174   11.334   2.9250   14.792   2.4248 -3.457881 3.799342 
1 1 1    1    1   25 o   35.710   1.2488   12.744   0.6276   11.350   1.1678   14.364   1.3569   33.612   1.7372   37.807   1.7945 -4.194702 2.497557 
1 1 1    1    1   26 f   8.4015   2.1244   0.5498   0.3328   0.9732   0.7007   0.1668   0.6339   9.8597   3.1512   6.9433   2.8501 2.916420 4.248893 
1 1 1    1    1   27 o   39.356   1.2789   15.529   0.7050   14.603   1.2846   16.655   1.5626   38.083   1.6866   40.629   1.9230 -2.546017 2.557841 
1 1 1    1    1   28 o   18.002   1.7557   3.3854   0.4237   4.3987   0.8731   2.4301   0.8230   20.831   2.0956   15.173   2.8176 5.657454 3.511491 
1 1 1    1    1   29 o   34.116   1.3003   11.712   0.6213   10.482   1.1233   13.235   1.3902   32.154   1.7467   36.077   1.9268 -3.922581 2.600680 
1 1 1    1    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0  -32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0  -30 o   9.1539   5.6415   0.9898   1.9686   0.9898   1.9686   0.9898   1.9686   9.1539   5.6415   9.1539   5.6415 -0.000000 0.000000 
1 1 1    2    0  -29 o   20.201   2.1490   4.2597   0.8508   4.2597   0.8508   4.2597   0.8508   20.201   2.1490   20.201   2.1490 -0.000000 0.000000 
1 1 1    2    0  -28 o   56.771   2.1321   32.598   2.4134   32.598   2.4134   32.598   2.4134   56.771   2.1321   56.771   2.1321 -0.000000 0.000000 
1 1 1    2    0  -27 o   13.970   2.8848   2.1966   0.7118   2.1966   0.7118   2.1966   0.7118   13.970   2.8848   13.970   2.8848 -0.000000 0.000000 
1 1 1    2    0  -26 o   21.740   2.1754   4.8880   0.9287   4.8880   0.9287   4.8880   0.9287   21.740   2.1754   21.740   2.1754 -0.000000 0.000000 
1 1 1    2    0  -25 o   77.210   3.0206   60.308   4.6489   60.308   4.6489   60.308   4.6489   77.210   3.0206   77.210   3.0206 -0.000000 0.000000 
1 1 1    2    0  -24 f   73.796   3.0557   55.014   4.4932   55.014   4.4932   55.014   4.4932   73.796   3.0557   73.796   3.0557 -0.000000 0.000000 
1 1 1    2    0  -23 o   62.863   2.7984   39.866   3.5034   39.866   3.5034   39.866   3.5034   62.863   2.7984   62.863   2.7984 -0.000000 0.000000 
1 1 1    2    0  -22 o   57.937   2.5834   33.833   2.9807   33.833   2.9807   33.833   2.9807   57.937   2.5834   57.937   2.5834 -0.000000 0.000000 
1 1 1    2    0  -21 o   28.682   1.7586   8.3247   1.0010   8.3247   1.0010   8.3247   1.0010   28.682   1.7586   28.682   1.7586 -0.000000 0.000000 
1 1 1    2    0  -20 o  140.328   5.8934  198.992   16.477  198.992   16.477  198.992   16.477  140.328   5.8934  140.328   5.8934 -0.000000 0.000000 
1 1 1    2    0  -19 o  174.299   7.3051  307.130   25.369  307.130   25.369  307.130   25.369  174.299   7.3051  174.299   7.3051 -0.000000 0.000000 
1 1 1    2    0  -18 o  218.734   9.1385  483.689   39.827  483.689   39.827  483.689   39.827  218.734   9.1385  218.734   9.1385 -0.000000 0.000000 
1 1 1    2    0  -17 o   35.963   1.8662   13.040   1.3346   13.040   1.3346   13.040   1.3346   35.963   1.8662   35.963   1.8662 -0.000000 0.000000 
1 1 1    2    0  -16 o   74.496   3.1888   55.826   4.7323   55.826   4.7323   55.826   4.7323   74.496   3.1888   74.496   3.1888 -0.000000 0.000000 
1 1 1    2    0  -15 o  179.480   7.4906  324.368   26.787  324.368   26.787  324.368   26.787  179.480   7.4906  179.480   7.4906 -0.000000 0.000000 
1 1 1    2    0  -14 o   25.560   1.4345   6.5953   0.7285   6.5953   0.7285   6.5953   0.7285   25.560   1.4345   25.560   1.4345 -0.000000 0.000000 
1 1 1    2    0  -13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0  -12 o  285.463   11.883  822.794   67.587  822.794   67.587  822.794   67.587  285.463   11.883  285.463   11.883 -0.000000 0.000000 
1 1 1    2    0  -11 o  216.166   11.771  474.435   50.571  474.435   50.571  474.435   50.571  216.166   11.771  216.166   11.771 -0.000000 0.000000 
1 1 1    2    0  -10 o  348.680   19.191  1249.86  132.978  1249.86  132.978  1249.86  132.978  348.680   19.191  348.680   19.191 -0.000000 0.000000 
1 1 1    2    0   -9 o   66.087   3.6243   44.098   4.7601   44.098   4.7601   44.098   4.7601   66.087   3.6243   66.087   3.6243 -0.000000 0.000000 
1 1 1    2    0   -8 o  335.415   18.378  1151.34  122.507  1151.34  122.507  1151.34  122.507  335.415   18.378  335.415   18.378 -0.000000 0.000000 
1 1 1    2    0   -7 o  211.470   11.472  452.764   48.219  452.764   48.219  452.764   48.219  211.470   11.472  211.470   11.472 -0.000000 0.000000 
1 1 1    2    0   -6 o  252.871   13.739  648.843   69.050  648.843   69.050  648.843   69.050  252.871   13.739  252.871   13.739 -0.000000 0.000000 
1 1 1    2    0   -5 o   72.484   4.3636   53.151   6.2783   53.151   6.2783   53.151   6.2783   72.484   4.3636   72.484   4.3636 -0.000000 0.000000 
1 1 1    2    0   -4 o   58.791   3.9426   35.056   4.5933   35.056   4.5933   35.056   4.5933   58.791   3.9426   58.791   3.9426 -0.000000 0.000000 
1 1 1    2    0   -3 f  174.572   11.715  311.211   40.528  311.211   40.528  311.211   40.528  174.572   11.715  174.572   11.715 -0.000000 0.000000 
1 1 1    2    0   -2 o   36.581   2.1979   13.530   1.5960   13.530   1.5960   13.530   1.5960   36.581   2.1979   36.581   2.1979 -0.000000 0.000000 
1 1 1    2    0   -1 o   44.485   2.6509   20.008   2.3411   20.008   2.3411   20.008   2.3411   44.485   2.6509   44.485   2.6509 -0.000000 0.000000 
1 1 1    2    0    0 o   83.969   5.0004   71.369   8.3358   71.369   8.3358   71.369   8.3358   83.969   5.0004   83.969   5.0004 -0.000000 0.000000 
1 1 1    2    0    1 o  117.318   6.9789  139.512   16.255  139.512   16.255  139.512   16.255  117.318   6.9789  117.318   6.9789 -0.000000 0.000000 
1 1 1    2    0    2 o  129.635   7.7248  170.437   19.880  170.437   19.880  170.437   19.880  129.635   7.7248  129.635   7.7248 -0.000000 0.000000 
1 1 1    2    0    3 o   66.864   4.0010   45.227   5.3107   45.227   5.3107   45.227   5.3107   66.864   4.0010   66.864   4.0010 -0.000000 0.000000 
1 1 1    2    0    4 o   48.498   2.9113   23.784   2.8027   23.784   2.8027   23.784   2.8027   48.498   2.9113   48.498   2.9113 -0.000000 0.000000 
1 1 1    2    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    6 o   45.525   2.5265   20.920   2.2855   20.920   2.2855   20.920   2.2855   45.525   2.5265   45.525   2.5265 -0.000000 0.000000 
1 1 1    2    0    7 o  260.952   14.187  690.783   73.582  690.783   73.582  690.783   73.582  260.952   14.187  260.952   14.187 -0.000000 0.000000 
1 1 1    2    0    8 o   75.272   4.1338   57.211   6.1837   57.211   6.1837   57.211   6.1837   75.272   4.1338   75.272   4.1338 -0.000000 0.000000 
1 1 1    2    0    9 o   20.071   1.2569   4.0762   0.5005   4.0762   0.5005   4.0762   0.5005   20.071   1.2569   20.071   1.2569 -0.000000 0.000000 
1 1 1    2    0   10 o   16.131   1.4349   2.6637   0.4560   2.6637   0.4560   2.6637   0.4560   16.131   1.4349   16.131   1.4349 -0.000000 0.000000 
1 1 1    2    0   11 o  192.934   10.504  377.447   40.278  377.447   40.278  377.447   40.278  192.934   10.504  192.934   10.504 -0.000000 0.000000 
1 1 1    2    0   12 o  103.727   4.3754  108.232   9.0421  108.232   9.0421  108.232   9.0421  103.727   4.3754  103.727   4.3754 -0.000000 0.000000 
1 1 1    2    0   13 o   13.486   1.4958   1.8852   0.3948   1.8852   0.3948   1.8852   0.3948   13.486   1.4958   13.486   1.4958 -0.000000 0.000000 
1 1 1    2    0   14 o  236.403   9.8329  563.338   46.317  563.338   46.317  563.338   46.317  236.403   9.8329  236.403   9.8329 -0.000000 0.000000 
1 1 1    2    0   15 o  343.033   15.692  1193.04  107.176  1193.04  107.176  1193.04  107.176  343.033   15.692  343.033   15.692 -0.000000 0.000000 
1 1 1    2    0   16 o  250.374   11.468  634.401   57.166  634.401   57.166  634.401   57.166  250.374   11.468  250.374   11.468 -0.000000 0.000000 
1 1 1    2    0   17 o  260.635   11.957  689.265   62.049  689.265   62.049  689.265   62.049  260.635   11.957  260.635   11.957 -0.000000 0.000000 
1 1 1    2    0   18 o   80.144   3.4309   64.635   5.4775   64.635   5.4775   64.635   5.4775   80.144   3.4309   80.144   3.4309 -0.000000 0.000000 
1 1 1    2    0   19 o   29.102   1.6448   8.5527   0.9509   8.5527   0.9509   8.5527   0.9509   29.102   1.6448   29.102   1.6448 -0.000000 0.000000 
1 1 1    2    0   20 o   91.442   3.9013   84.265   7.1069   84.265   7.1069   84.265   7.1069   91.442   3.9013   91.442   3.9013 -0.000000 0.000000 
1 1 1    2    0   21 o  103.685   4.3880  108.560   9.0643  108.560   9.0643  108.560   9.0643  103.685   4.3880  103.685   4.3880 -0.000000 0.000000 
1 1 1    2    0   22 o   29.430   1.7320   8.7584   1.0121   8.7584   1.0121   8.7584   1.0121   29.430   1.7320   29.430   1.7320 -0.000000 0.000000 
1 1 1    2    0   23 o   95.264   4.0731   91.805   7.7297   91.805   7.7297   91.805   7.7297   95.264   4.0731   95.264   4.0731 -0.000000 0.000000 
1 1 1    2    0   24 o  117.146   4.7137  139.551   11.005  139.551   11.005  139.551   11.005  117.146   4.7137  117.146   4.7137 -0.000000 0.000000 
1 1 1    2    0   25 o   27.079   1.6977   7.4349   0.9120   7.4349   0.9120   7.4349   0.9120   27.079   1.6977   27.079   1.6977 -0.000000 0.000000 
1 1 1    2    0   26 o   46.960   1.9015   22.238   1.7795   22.238   1.7795   22.238   1.7795   46.960   1.9015   46.960   1.9015 -0.000000 0.000000 
1 1 1    2    0   27 o   43.556   1.8198   19.146   1.5793   19.146   1.5793   19.146   1.5793   43.556   1.8198   43.556   1.8198 -0.000000 0.000000 
1 1 1    2    0   28 o   14.116   3.0312   2.2689   0.7507   2.2689   0.7507   2.2689   0.7507   14.116   3.0312   14.116   3.0312 -0.000000 0.000000 
1 1 1    2    0   29 o   26.627   1.7381   7.2292   0.9176   7.2292   0.9176   7.2292   0.9176   26.627   1.7381   26.627   1.7381 -0.000000 0.000000 
1 1 1    2    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1  -32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1  -30 o   21.242   2.8648   5.0677   0.8236   5.2384   1.7851   4.9214   1.5293   21.431   4.3162   21.052   3.7683 0.3791122 5.729678 
1 1 1    2    1  -29 o   21.915   1.4931   4.9890   0.4515   3.9260   0.9287   5.9947   0.8786   19.543   2.3760   24.288   1.8088 -4.745205 2.986132 
1 1 1    2    1  -28 o   25.884   1.3880   6.7372   0.5044   7.6185   1.1122   6.0058   0.9231   27.410   2.0288   24.358   1.8949 3.051836 2.776070 
1 1 1    2    1  -27 o   8.2231   2.2426   0.4554   0.3712   0.3059   0.7396   0.6061   0.7452   7.7686   3.1194   8.6776   3.2229 -0.9089661 4.485280 
1 1 1    2    1  -26 o   58.903   1.5221   35.004   1.2676   34.672   2.4969   35.345   2.5747   58.626   2.1295   59.180   2.1753 -0.5548935 3.044120 
1 1 1    2    1  -25 o   21.052   1.3015   4.4551   0.3860   3.8815   0.7452   5.0716   0.8008   19.643   1.8967   22.461   1.7826 -2.817951 2.602916 
1 1 1    2    1  -24 o   24.100   1.3407   5.7447   0.4421   8.3469   1.0232   3.7647   0.7785   28.841   1.7739   19.360   2.0107 9.481237 2.681320 
1 1 1    2    1  -23 o   55.364   1.7472   30.793   1.3680   31.035   2.7415   30.552   2.7304   55.582   2.4662   55.146   2.4756 0.4358826 3.494430 
1 1 1    2    1  -22 o  119.924   3.5783  146.054   6.0624  151.602   12.562  140.880   11.717  122.090   5.1446  117.757   4.9750 4.332253 7.156658 
1 1 1    2    1  -21 o   25.895   1.2014   6.6076   0.4323   8.6750   0.9898   5.0048   0.7674   29.434   1.6815   22.356   1.7163 7.077822 2.402753 
1 1 1    2    1  -20 o   83.102   2.4972   69.341   2.9348   69.055   5.8612   69.628   5.8779   82.930   3.5338   83.274   3.5292 -0.3436508 4.994338 
1 1 1    2    1  -19 o   63.162   1.9486   39.966   1.7406   39.844   3.4756   40.089   3.4867   63.065   2.7556   63.258   2.7559 -0.1933250 3.897201 
1 1 1    2    1  -18 f  122.724   3.6369  149.456   6.2293  133.039   11.100  170.453   14.197  115.157   4.8193  130.290   5.4483 -15.13241 7.273881 
1 1 1    2    1  -17 o  127.801   3.7752  163.908   6.8232  164.208   13.663  163.608   13.630  127.918   5.3406  127.684   5.3373 0.2338562 7.550422 
1 1 1    2    1  -16 o  109.021   3.2252  117.699   4.9068  134.724   11.194  104.412   8.7362  115.947   4.8273  102.096   4.2784 13.85043 6.450389 
1 1 1    2    1  -15 o  163.279   4.7841  266.834   11.020  281.839   23.272  253.339   20.931  167.617   6.9421  158.942   6.5846 8.675613 9.568179 
1 1 1    2    1  -14 o   75.936   2.2792   57.617   2.4440   60.397   5.0994   55.059   4.6934   77.691   3.2818   74.180   3.1635 3.511330 4.558316 
1 1 1    2    1  -13 o  283.852   8.3274  807.033   33.158  735.893   60.497  893.312   73.371  270.223   11.194  297.480   12.332 -27.25729 16.65483 
1 1 1    2    1  -12 o  370.414   10.907  1387.23   56.877  1294.28  106.163  1494.50  122.513  357.297   14.856  383.532   15.972 -26.23550 21.81304 
1 1 1    2    1  -11 o  254.053   9.7326  654.262   34.861  695.132   74.077  617.929   65.852  261.406   14.169  246.699   13.347 14.70711 19.46518 
1 1 1    2    1  -10 o  209.973   8.0385  442.841   23.619  497.346   53.040  399.085   42.580  221.361   11.980  198.584   10.721 22.77744 16.07693 
1 1 1    2    1   -9 f   67.948   2.6106   45.252   2.4472   54.464   5.8779   38.682   4.1929   73.738   3.9857   62.158   3.3728 11.58045 5.221253 
1 1 1    2    1   -8 o  227.607   9.1088  522.952   29.141  459.816   53.724  597.793   63.684  212.768   12.625  242.445   13.134 -29.67741 18.21766 
1 1 1    2    1   -7 o  138.675   5.5082  184.715   10.338  143.488   16.872  249.952   26.698  119.602   7.0533  157.748   8.4622 -38.14603 11.01631 
1 1 1    2    1   -6 o  129.525   5.4475  157.156   9.2178  223.588   26.131  120.950   14.242  149.204   8.7567  109.846   6.4825 39.35759 10.89509 
1 1 1    2    1   -5 o  185.497   7.7555  339.880   19.843  290.853   33.988  408.655   47.679  169.904   10.002  201.089   11.855 -31.18497 15.51101 
1 1 1    2    1   -4 o  299.674   30.248  930.377   80.764  802.346  104.495  1366.10  355.621  278.568   18.756  320.780   57.515 -42.21188 60.49621 
1 1 1    2    1   -3 o  222.079   32.095  548.218  142.554  548.218  142.554  ?   ?   222.079   32.095  ?   ?       ?      ? 
1 1 1    2    1   -2 o   77.472   3.6590   44.874   2.7682  100.936   13.191   29.984   3.5034  100.218   6.5809   54.726   3.2008 45.49247 7.318014 
1 1 1    2    1   -1 o  154.658   7.6484  232.112   15.224  202.323   23.551  286.576   43.058  141.661   8.3123  167.654   12.841 -25.99333 15.29687 
1 1 1    2    1    0 o  261.449   40.831   0.0000   0.0000  ?   ?   820.313  213.506  ?   ?   261.449   40.831      ?      ? 
1 1 1    2    1    1 o  131.831   5.4851  171.857   10.009  148.705   17.322  203.541   23.706  121.579   7.1239  142.083   8.3424 -20.50344 10.97019 
1 1 1    2    1    2 o  311.778   32.079  1086.80  200.032  1086.80  200.032  ?   ?   311.778   32.079  ?   ?       ?      ? 
1 1 1    2    1    3 o  245.789   19.351  666.932   63.577  752.693  113.192  557.037  145.046  267.955   21.122  223.623   32.431 44.33231 38.70241 
1 1 1    2    1    4 o  323.310   28.329  1119.36  120.735  1824.60  336.119  724.026  188.415  393.958   42.659  252.661   37.286 141.2969 56.65739 
1 1 1    2    1    5 o  405.837   60.294  2521.63  328.094  2946.76  766.762  2203.67  573.487  420.378   93.631  391.296   75.992 29.08215 120.5888 
1 1 1    2    1    6 o  214.870   8.5294  460.945   25.687  398.779   46.562  537.441   57.294  198.922   11.703  230.819   12.411 -31.89772 17.05889 
1 1 1    2    1    7 o  125.888   5.1314  147.146   8.2330  209.152   24.496  115.756   12.401  144.298   8.4880  107.479   5.7690 36.81892 10.26287 
1 1 1    2    1    8 o  155.569   5.9174  243.439   13.003  234.660   25.085  252.888   26.998  152.679   8.2151  158.459   8.5190 -5.779800 11.83473 
1 1 1    2    1    9 o  161.052   6.2288  237.199   12.658  364.579   38.882  175.714   18.768  189.896   10.238  132.208   7.0980 57.68900 12.45757 
1 1 1    2    1   10 o  195.047   7.5052  366.506   19.548  292.438   31.236  490.379   52.239  170.262   9.1728  219.832   11.882 -49.56958 15.01045 
1 1 1    2    1   11 o  243.948   9.3278  603.955   32.177  611.012   65.102  597.059   63.622  245.336   13.268  242.561   13.115 2.775772 18.65564 
1 1 1    2    1   12 o   80.337   2.4048   63.112   2.6610   76.596   6.4340   53.602   4.5377   87.482   3.6773   73.191   3.0999 14.29098 4.809578 
1 1 1    2    1   13 o  244.402   7.1499  600.490   24.682  624.013   51.283  578.664   47.585  248.983   10.298  239.822   9.9209 9.161362 14.29970 
1 1 1    2    1   14 o  349.561   13.124  1242.34   62.876  1275.29  147.915  1217.97  109.367  352.629   20.973  346.493   15.782 6.136047 26.24772 
1 1 1    2    1   15 o  212.308   6.2209  449.652   18.517  408.611   33.688  499.743   41.117  201.683   8.3517  222.932   9.2220 -21.24896 12.44171 
1 1 1    2    1   16 o  148.056   4.3470  219.967   9.1018  220.268   18.240  219.667   18.168  148.156   6.1556  147.955   6.1395 0.2007904 8.693978 
1 1 1    2    1   17 o  123.247   3.6446  150.278   6.2498  174.046   14.464  132.194   11.005  131.681   5.4921  114.813   4.7926 16.86810 7.289163 
1 1 1    2    1   18 o   21.253   1.2706   4.3524   0.3464   2.0186   0.5672   8.0133   0.8897   14.204   1.9967   28.303   1.5718 -14.09903 2.541145 
1 1 1    2    1   19 o  187.302   5.5432  355.095   14.641  376.947   31.058  335.607   27.699  192.662   8.0602  181.941   7.6121 10.72105 11.08646 
1 1 1    2    1   20 o   77.501   2.3439   59.899   2.5512   54.597   4.6823   66.247   5.6054   73.768   3.1736   81.234   3.4501 -7.465965 4.687806 
1 1 1    2    1   21 o   16.884   1.4077   2.8653   0.3334   3.3755   0.6840   2.3801   0.6506   18.357   1.8630   15.411   2.1109 2.946160 2.815424 
1 1 1    2    1   22 o   10.745   1.9304   1.2058   0.2930   1.2623   0.5450   1.1400   0.6339   10.995   2.5293   10.494   2.9170 0.5007725 3.860854 
1 1 1    2    1   23 o   37.058   1.3582   13.771   0.7117   13.813   1.4403   13.730   1.4069   37.113   1.9404   37.003   1.9011 0.1101112 2.716453 
1 1 1    2    1   24 o   17.118   1.5824   2.9504   0.3819   3.0418   0.7396   2.8528   0.7897   17.398   2.1256   16.839   2.3447 0.5584145 3.164767 
1 1 1    2    1   25 o   48.882   1.4578   24.045   1.0071   24.946   2.0742   23.195   1.9574   49.768   2.0839   47.996   2.0392 1.771851 2.915619 
1 1 1    2    1   26 o   55.337   1.4716   30.762   1.1471   33.327   2.4635   28.528   2.1465   57.473   2.1432   53.201   2.0174 4.272083 2.943268 
1 1 1    2    1   27 o   18.119   1.4834   3.3284   0.3768   3.1753   0.8008   3.4645   0.7118   17.708   2.2610   18.529   1.9208 -0.8208294 2.966726 
1 1 1    2    1   28 o   14.202   1.9954   2.1437   0.3862   2.0464   0.7952   2.2355   0.7507   13.847   2.9581   14.557   2.6788 -0.7103271 3.990759 
1 1 1    2    1   29 o   9.8841   2.3822   0.9549   0.3992   0.7118   0.7396   1.2401   0.8675   8.8910   3.2225   10.877   3.5093 -1.986297 4.764440 
1 1 1    2    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    2 o  262.992   14.592  721.984   54.270  727.402  109.350  716.647  107.743  263.929   20.716  262.055   20.557 1.873718 29.18467 
1 1 1    2    2    3 o  140.203   6.2075  196.445   12.100  183.966   21.482  212.538   27.705  135.236   7.9424  145.170   9.5421 -9.934311 12.41500 
1 1 1    2    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    5 f  152.512   6.0472  222.515   12.418  305.356   32.587  171.510   20.064  174.292   9.3484  130.733   7.6736 43.55875 12.09448 
1 1 1    2    2    6 o  403.077   26.483  1699.20  140.687  2036.40  375.345  1497.04  225.034  428.611   43.786  377.544   29.802 51.06732 52.96617 
1 1 1    2    2    7 o  272.875   11.602  724.535   42.236  970.720  113.098  577.802   67.409  307.322   18.401  238.427   14.136 68.89468 23.20377 
1 1 1    2    2    8 o  148.200   5.9363  219.986   12.287  235.544   27.571  207.478   22.166  152.814   9.0211  143.586   7.7186 9.227600 11.87256 
1 1 1    2    2    9 o  158.072   6.4660  233.388   13.026  331.425   38.737  183.722   19.624  180.972   10.703  135.173   7.2590 45.79936 12.93209 
1 1 1    2    2   10 o  351.981   14.451  1292.33   71.873  1234.21  143.844  1350.38  143.650  343.720   20.925  360.242   19.938 -16.52225 28.90261 
1 1 1    2    2   11 o   46.114   1.9038   21.108   1.2237   22.989   2.7805   19.630   2.1854   47.932   2.9004   44.296   2.4669 3.636013 3.807602 
1 1 1    2    2   12 o  269.874   7.9030  733.969   30.162  732.373   60.208  735.571   60.442  269.582   11.167  270.166   11.186 -0.5842896 15.80591 
1 1 1    2    2   13 o  139.121   4.0819  193.897   8.0290  197.407   16.338  190.506   15.787  140.356   5.8202  137.886   5.7248 2.470520 8.163840 
1 1 1    2    2   14 o  100.348   2.9750  100.778   4.2208  102.527   8.5916   99.090   8.2969  101.203   4.2448   99.494   4.1696 1.708763 5.950058 
1 1 1    2    2   15 o  259.699   8.3469  681.141   30.655  677.142   60.942  685.189   61.682  258.940   11.768  260.458   11.841 -1.518005 16.69390 
1 1 1    2    2   16 o  106.307   3.1458  113.209   4.7284  115.156   9.6093  111.324   9.3090  107.205   4.4817  105.409   4.4156 1.795509 6.291574 
1 1 1    2    2   17 o  291.633   10.103  873.391   41.455  875.300   88.002  871.691   78.376  291.488   15.095  291.778   13.431 -0.2906494 20.20519 
1 1 1    2    2   18 o  131.460   3.8826  173.201   7.2005  182.949   15.209  164.436   13.674  134.950   5.6351  127.970   5.3428 6.980324 7.765268 
1 1 1    2    2   19 o  123.808   3.6718  152.835   6.3546  172.661   14.358  137.093   11.400  130.890   5.4849  116.726   4.8832 14.16409 7.343670 
1 1 1    2    2   20 f  113.473   3.3719  129.693   5.4042  124.492   10.410  135.308   11.239  111.127   4.6839  115.820   4.8518 -4.692894 6.743754 
1 1 1    2    2   21 o   68.946   2.0909   47.464   2.0258   43.453   3.7314   52.228   4.4321   65.789   2.8359   72.102   3.0735 -6.312920 4.181890 
1 1 1    2    2   22 o   36.479   1.3108   13.114   0.6653   15.876   1.5459   11.027   1.1678   39.789   1.9427   33.169   1.7604 6.620155 2.621608 
1 1 1    2    2   23 o   51.474   1.6538   26.611   1.2037   27.043   2.4412   26.192   2.3745   51.884   2.3526   51.064   2.3251 0.8199883 3.307669 
1 1 1    2    2   24 o   81.832   2.3759   67.368   2.7278   74.516   6.0280   61.459   4.9826   85.721   3.5161   77.943   3.1963 7.777435 4.751756 
1 1 1    2    2   25 o   16.107   1.6282   2.6766   0.3558   2.0909   0.7007   3.2809   0.7229   14.164   2.5679   18.051   2.0025 -3.886584 3.256417 
1 1 1    2    2   26 o   31.357   1.1811   9.8215   0.5206   11.383   1.1344   8.4971   0.9620   33.644   1.6860   29.070   1.6547 4.573229 2.362287 
1 1 1    2    2   27 o   46.106   1.3518   21.420   0.8786   22.260   1.8629   20.670   1.6627   46.944   1.9842   45.269   1.8365 1.675610 2.703635 
1 1 1    2    2   28 o   13.699   2.5076   2.0335   0.4854   2.0520   1.0844   2.0186   0.8786   13.728   3.8148   13.671   3.2556 0.5671120E-01 5.015192 
1 1 1    2    2   29 o   18.475   2.5886   3.9956   0.6162   2.5358   1.5126   4.9993   1.0399   14.927   4.6076   22.023   2.3609 -7.095721 5.177227 
1 1 1    2    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0  -32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0  -29 o   14.071   4.0173   2.4690   0.9787   2.4690   0.9787   2.4690   0.9787   14.071   4.0173   14.071   4.0173 -0.000000 0.000000 
1 1 1    3    0  -28 o   6.0931   3.6903   0.4004   0.8119   0.4004   0.8119   0.4004   0.8119   6.0931   3.6903   6.0931   3.6903 -0.000000 0.000000 
1 1 1    3    0  -27 o   7.0707   3.8842   0.7229   0.7785   0.7229   0.7785   0.7229   0.7785   7.0707   3.8842   7.0707   3.8842 -0.000000 0.000000 
1 1 1    3    0  -26 o   4.3198   2.8818  -0.1501   0.6506  -0.1501   0.6506  -0.1501   0.6506   4.3198   2.8818   4.3198   2.8818 -0.000000 0.000000 
1 1 1    3    0  -25 o   19.000   2.1394   3.7592   0.7952   3.7592   0.7952   3.7592   0.7952   19.000   2.1394   19.000   2.1394 -0.000000 0.000000 
1 1 1    3    0  -24 o   44.316   2.0676   19.814   1.8240   19.814   1.8240   19.814   1.8240   44.316   2.0676   44.316   2.0676 -0.000000 0.000000 
1 1 1    3    0  -23 o   5.7878   3.3480   0.4282   0.6173   0.4282   0.6173   0.4282   0.6173   5.7878   3.3480   5.7878   3.3480 -0.000000 0.000000 
1 1 1    3    0  -22 o   69.758   3.0417   49.092   4.2263   49.092   4.2263   49.092   4.2263   69.758   3.0417   69.758   3.0417 -0.000000 0.000000 
1 1 1    3    0  -21 o   67.288   2.9544   45.633   3.9594   45.633   3.9594   45.633   3.9594   67.288   2.9544   67.288   2.9544 -0.000000 0.000000 
1 1 1    3    0  -20 o  218.348   9.2168  486.208   40.094  486.208   40.094  486.208   40.094  218.348   9.2168  218.348   9.2168 -0.000000 0.000000 
1 1 1    3    0  -19 o   91.743   3.9006   84.782   7.1291   84.782   7.1291   84.782   7.1291   91.743   3.9006   91.743   3.9006 -0.000000 0.000000 
1 1 1    3    0  -18 o  143.383   6.0169  207.189   17.189  207.189   17.189  207.189   17.189  143.383   6.0169  143.383   6.0169 -0.000000 0.000000 
1 1 1    3    0  -17 o   63.614   2.8047   40.723   3.5534   40.723   3.5534   40.723   3.5534   63.614   2.8047   63.614   2.8047 -0.000000 0.000000 
1 1 1    3    0  -16 o  350.621   26.408  1289.80  183.099  1289.80  183.099  1289.80  183.099  350.621   26.408  350.621   26.408 -0.000000 0.000000 
1 1 1    3    0  -15 o  206.813   8.6179  431.005   35.512  431.005   35.512  431.005   35.512  206.813   8.6179  206.813   8.6179 -0.000000 0.000000 
1 1 1    3    0  -14 o  395.513   23.721  1606.26  186.241  1606.26  186.241  1606.26  186.241  395.513   23.721  395.513   23.721 -0.000000 0.000000 
1 1 1    3    0  -13 o  134.301   5.6257  181.492   15.053  181.492   15.053  181.492   15.053  134.301   5.6257  134.301   5.6257 -0.000000 0.000000 
1 1 1    3    0  -12 o  286.986   11.939  831.508   68.271  831.508   68.271  831.508   68.271  286.986   11.939  286.986   11.939 -0.000000 0.000000 
1 1 1    3    0  -11 o  288.715   15.755  849.186   90.404  849.186   90.404  849.186   90.404  288.715   15.755  288.715   15.755 -0.000000 0.000000 
1 1 1    3    0  -10 o  218.263   11.901  484.089   51.628  484.089   51.628  484.089   51.628  218.263   11.901  218.263   11.901 -0.000000 0.000000 
1 1 1    3    0   -9 o  111.488   6.0657  125.632   13.441  125.632   13.441  125.632   13.441  111.488   6.0657  111.488   6.0657 -0.000000 0.000000 
1 1 1    3    0   -8 o   69.162   4.1723   48.397   5.7277   48.397   5.7277   48.397   5.7277   69.162   4.1723   69.162   4.1723 -0.000000 0.000000 
1 1 1    3    0   -7 o   74.803   4.5777   56.621   6.7954   56.621   6.7954   56.621   6.7954   74.803   4.5777   74.803   4.5777 -0.000000 0.000000 
1 1 1    3    0   -6 o  212.684   14.251  460.895   60.063  460.895   60.063  460.895   60.063  212.684   14.251  212.684   14.251 -0.000000 0.000000 
1 1 1    3    0   -5 o  138.515   8.2528  194.337   22.694  194.337   22.694  194.337   22.694  138.515   8.2528  138.515   8.2528 -0.000000 0.000000 
1 1 1    3    0   -4 o  311.784   31.355  1042.37  191.935  1042.37  191.935  1042.37  191.935  311.784   31.355  311.784   31.355 -0.000000 0.000000 
1 1 1    3    0   -3 o  144.912   7.8520  212.499   22.616  212.499   22.616  212.499   22.616  144.912   7.8520  144.912   7.8520 -0.000000 0.000000 
1 1 1    3    0   -2 o  221.034   33.213  537.713  140.141  537.713  140.141  537.713  140.141  221.034   33.213  221.034   33.213 -0.000000 0.000000 
1 1 1    3    0   -1 o  124.606   8.3275  157.941   20.564  157.941   20.564  157.941   20.564  124.606   8.3275  124.606   8.3275 -0.000000 0.000000 
1 1 1    3    0    0 o  104.642   6.2290  110.901   12.940  110.901   12.940  110.901   12.940  104.642   6.2290  104.642   6.2290 -0.000000 0.000000 
1 1 1    3    0    1 o  159.113   9.4747  257.131   29.929  257.131   29.929  257.131   29.929  159.113   9.4747  159.113   9.4747 -0.000000 0.000000 
1 1 1    3    0    2 o  292.160   29.489  918.920  169.130  918.920  169.130  918.920  169.130  292.160   29.489  292.160   29.489 -0.000000 0.000000 
1 1 1    3    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    4 o  127.670   7.6223  165.148   19.319  165.148   19.319  165.148   19.319  127.670   7.6223  127.670   7.6223 -0.000000 0.000000 
1 1 1    3    0    5 o   47.002   3.2252   22.411   3.0029   22.411   3.0029   22.411   3.0029   47.002   3.2252   47.002   3.2252 -0.000000 0.000000 
1 1 1    3    0    6 o  285.692   17.091  831.396   96.927  831.396   96.927  831.396   96.927  285.692   17.091  285.692   17.091 -0.000000 0.000000 
1 1 1    3    0    7 o  265.636   15.901  719.233   83.848  719.233   83.848  719.233   83.848  265.636   15.901  265.636   15.901 -0.000000 0.000000 
1 1 1    3    0    8 o   73.941   4.0913   55.220   6.0114   55.220   6.0114   55.220   6.0114   73.941   4.0913   73.941   4.0913 -0.000000 0.000000 
1 1 1    3    0    9 o  165.519   9.0183  277.551   29.668  277.551   29.668  277.551   29.668  165.519   9.0183  165.519   9.0183 -0.000000 0.000000 
1 1 1    3    0   10 o   91.286   4.9838   84.181   9.0421   84.181   9.0421   84.181   9.0421   91.286   4.9838   91.286   4.9838 -0.000000 0.000000 
1 1 1    3    0   11 o  127.141   6.9254  163.391   17.500  163.391   17.500  163.391   17.500  127.141   6.9254  127.141   6.9254 -0.000000 0.000000 
1 1 1    3    0   12 o  436.072   20.023  1937.10  173.840  1937.10  173.840  1937.10  173.840  436.072   20.023  436.072   20.023 -0.000000 0.000000 
1 1 1    3    0   13 o  116.888   4.9190  137.455   11.455  137.455   11.455  137.455   11.455  116.888   4.9190  116.888   4.9190 -0.000000 0.000000 
1 1 1    3    0   14 o   63.920   2.7602   41.095   3.5145   41.095   3.5145   41.095   3.5145   63.920   2.7602   63.920   2.7602 -0.000000 0.000000 
1 1 1    3    0   15 o  111.930   4.7206  126.044   10.527  126.044   10.527  126.044   10.527  111.930   4.7206  111.930   4.7206 -0.000000 0.000000 
1 1 1    3    0   16 f   59.207   2.6269   35.273   3.0974   35.273   3.0974   35.273   3.0974   59.207   2.6269   59.207   2.6269 -0.000000 0.000000 
1 1 1    3    0   17 o  135.502   5.6954  184.956   15.376  184.956   15.376  184.956   15.376  135.502   5.6954  135.502   5.6954 -0.000000 0.000000 
1 1 1    3    0   18 o  134.128   5.6351  181.253   15.059  181.253   15.059  181.253   15.059  134.128   5.6351  134.128   5.6351 -0.000000 0.000000 
1 1 1    3    0   19 o   51.240   2.2999   26.431   2.3467   26.431   2.3467   26.431   2.3467   51.240   2.2999   51.240   2.2999 -0.000000 0.000000 
1 1 1    3    0   20 o   63.209   2.7829   40.239   3.5034   40.239   3.5034   40.239   3.5034   63.209   2.7829   63.209   2.7829 -0.000000 0.000000 
1 1 1    3    0   21 o   26.221   1.7115   6.9678   0.8897   6.9678   0.8897   6.9678   0.8897   26.221   1.7115   26.221   1.7115 -0.000000 0.000000 
1 1 1    3    0   22 o   31.853   1.8015   10.254   1.1400   10.254   1.1400   10.254   1.1400   31.853   1.8015   31.853   1.8015 -0.000000 0.000000 
1 1 1    3    0   23 o   7.1245   3.6698   0.7507   0.6617   0.7507   0.6617   0.7507   0.6617   7.1245   3.6698   7.1245   3.6698 -0.000000 0.000000 
1 1 1    3    0   24 o   60.479   2.5661   36.908   3.0919   36.908   3.0919   36.908   3.0919   60.479   2.5661   60.479   2.5661 -0.000000 0.000000 
1 1 1    3    0   25 o   46.203   2.0487   21.549   1.8852   21.549   1.8852   21.549   1.8852   46.203   2.0487   46.203   2.0487 -0.000000 0.000000 
1 1 1    3    0   26 o   5.0649   3.3233  -0.0556   0.8119  -0.0556   0.8119  -0.0556   0.8119   5.0649   3.3233   5.0649   3.3233 -0.000000 0.000000 
1 1 1    3    0   27 o   6.1705   3.5759   0.4949   0.7062   0.4949   0.7062   0.4949   0.7062   6.1705   3.5759   6.1705   3.5759 -0.000000 0.000000 
1 1 1    3    0   28 o   13.924   3.6840   2.3356   0.8842   2.3356   0.8842   2.3356   0.8842   13.924   3.6840   13.924   3.6840 -0.000000 0.000000 
1 1 1    3    0   29 o   6.7593   3.8664   0.6395   0.8119   0.6395   0.8119   0.6395   0.8119   6.7593   3.8664   6.7593   3.8664 -0.000000 0.000000 
1 1 1    3    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1  -30 o   17.171   2.8910   3.2872   0.6839   4.5266   1.6182   2.3801   1.1845   19.885   4.1992   14.458   3.9748 5.426529 5.782063 
1 1 1    3    1  -29 o   16.973   2.9390   3.1336   0.6598   4.0817   1.7573   2.5636   1.0566   18.735   4.6949   15.211   3.5368 3.523358 5.878072 
1 1 1    3    1  -28 o   21.216   1.8498   4.5636   0.5217   4.3375   0.8564   4.9159   1.3346   20.655   2.0731   21.777   3.0643 -1.122534 3.699670 
1 1 1    3    1  -27 o   18.632   1.5501   3.5210   0.4073   3.7981   0.8119   3.2420   0.8175   19.379   2.0948   17.885   2.2853 1.493876 3.100111 
1 1 1    3    1  -26 o   20.859   1.4147   4.4055   0.4143   3.7647   0.8230   5.0549   0.8341   19.314   2.1306   22.404   1.8616 -3.090248 2.829304 
1 1 1    3    1  -25 o   49.294   1.5049   24.068   1.0298   28.672   2.4134   20.642   1.7962   53.309   2.2636   45.278   1.9835 8.030087 3.009700 
1 1 1    3    1  -24 o   8.9366   2.1656   0.7377   0.3308   0.7897   0.6506   0.6840   0.6729   9.1026   3.0409   8.7706   3.0840 0.3319702 4.331128 
1 1 1    3    1  -23 o   65.028   2.0024   42.491   1.8371   40.461   3.4923   44.743   3.8760   63.405   2.7539   66.651   2.9077 -3.246059 4.004843 
1 1 1    3    1  -22 o   85.551   2.5923   72.623   3.0730   62.638   5.3329   86.200   7.2514   78.800   3.3838   92.301   3.9281 -13.50101 5.184635 
1 1 1    3    1  -21 o   26.497   1.2322   7.0328   0.4615   7.3237   0.9287   6.7454   0.9176   27.043   1.7170   25.952   1.7678 1.090832 2.464417 
1 1 1    3    1  -20 o   35.603   1.2617   12.685   0.6350   12.362   1.2401   13.024   1.3013   35.139   1.7645   36.066   1.8040 -0.9272957 2.523488 
1 1 1    3    1  -19 o  135.330   4.0041  184.517   7.6557  178.355   14.814  191.107   15.843  133.012   5.5688  137.647   5.7550 -4.635056 8.008171 
1 1 1    3    1  -18 o  111.396   3.3016  124.157   5.1858  117.018   9.7983  132.183   11.016  108.013   4.5357  114.778   4.7989 -6.765152 6.603196 
1 1 1    3    1  -17 o  145.884   4.2894  213.759   8.8440  219.490   18.168  208.323   17.233  147.779   6.1469  143.989   5.9842 3.789200 8.578757 
1 1 1    3    1  -16 o  123.768   3.6488  153.592   6.3867  153.337   12.751  153.848   12.796  123.665   5.1555  123.871   5.1649 -0.2055435 7.297659 
1 1 1    3    1  -15 o  140.323   4.1214  197.393   8.1787  197.613   16.377  197.173   16.338  140.401   5.8322  140.245   5.8248 0.1557007 8.242754 
1 1 1    3    1  -14 o   36.069   1.2115   12.937   0.6144   14.319   1.3402   11.767   1.1344   37.837   1.7710   34.300   1.6537 3.537292 2.423010 
1 1 1    3    1  -13 o  211.899   6.2025  449.629   18.515  481.631   39.660  421.607   34.728  218.915   9.0584  204.883   8.4751 14.03165 12.40493 
1 1 1    3    1  -12 o  117.093   3.6060  128.604   5.5858   95.865   8.7584  186.246   15.420   97.850   4.4755  136.337   5.6553 -38.48706 7.211927 
1 1 1    3    1  -11 o  392.713   12.255  1558.96   66.794  1722.30  154.582  1434.69  117.613  409.890   18.857  375.535   15.659 34.35471 24.51098 
1 1 1    3    1  -10 o   42.795   1.7879   17.477   1.0154   22.778   2.7415   14.358   1.6127   47.706   2.8734   37.884   2.1284 9.822266 3.575823 
1 1 1    3    1   -9 o   47.050   2.0057   22.151   1.3342   21.788   2.6248   22.527   2.7137   46.658   2.8128   47.443   2.8600 -0.7846565 4.011391 
1 1 1    3    1   -8 o  238.775   10.062  582.396   33.976  587.461   68.544  577.418   67.371  239.783   14.293  237.768   14.167 2.014145 20.12459 
1 1 1    3    1   -7 o  204.907   8.6680  398.834   23.287  559.868   65.346  309.677   36.179  234.647   13.924  175.167   10.327 59.48041 17.33605 
1 1 1    3    1   -6 o  408.934   38.655  1955.58  210.858  1940.86  357.278  1976.78  514.513  418.935   42.641  398.932   64.486 20.00330 77.30950 
1 1 1    3    1   -5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   -4 o  255.742   10.235  664.441   36.963  680.557   72.431  647.647   75.484  259.039   13.981  252.444   14.951 6.594757 20.46903 
1 1 1    3    1   -3 o  271.424   15.033  761.703   57.259  840.216  126.316  696.605  104.734  283.621   22.269  259.227   20.201 24.39349 30.06624 
1 1 1    3    1   -2 o  147.617   5.8450  213.452   11.880  172.984   20.181  271.373   28.883  131.135   7.6946  164.099   8.8006 -32.96384 11.69005 
1 1 1    3    1   -1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    0 o   72.552   3.0915   44.629   2.6147   30.808   3.6202   80.572   9.4146   55.473   3.2630   89.630   5.2519 -34.15719 6.183036 
1 1 1    3    1    1 f  231.706   18.002  555.180   83.425  555.180   83.425  ?   ?   231.706   18.002  ?   ?       ?      ? 
1 1 1    3    1    2 o  251.277   14.782  634.539   45.270  743.901  136.988  580.560   67.615  263.993   25.945  238.561   14.171 25.43195 29.56330 
1 1 1    3    1    3 o   61.194   2.4605   32.913   1.8586   56.254   6.0336   22.522   2.6859   74.948   4.0252   47.440   2.8309 27.50836 4.920954 
1 1 1    3    1    4 o  184.721   7.3622  343.750   19.157  340.745   36.357  347.096   40.495  183.940   9.8829  185.503   10.915 -1.562378 14.72431 
1 1 1    3    1    5 o   91.506   3.8481   78.562   4.6164   60.859   7.1680  110.590   12.968   77.965   4.5970  105.047   6.1725 -27.08199 7.696258 
1 1 1    3    1    6 o  232.068   9.7038  538.718   31.453  481.364   56.226  611.534   71.386  218.349   12.875  245.788   14.522 -27.43893 19.40765 
1 1 1    3    1    7 o  319.793   14.561  1052.63   64.738  987.864  115.117  1135.85  147.926  309.690   18.586  329.896   22.420 -20.20673 29.12201 
1 1 1    3    1    8 o   71.235   3.0440   38.534   2.1844   84.787   9.9707   25.558   2.7971   91.936   5.4226   50.534   2.7676 41.40194 6.088051 
1 1 1    3    1    9 o   22.595   1.0573   4.6494   0.3046   7.1458   0.9176   3.4088   0.4560   26.727   1.7165   18.462   1.2350 8.265902 2.114602 
1 1 1    3    1   10 o   79.960   3.2431   62.630   3.5393   73.771   8.7473   55.059   5.9446   85.778   5.0988   74.141   4.0090 11.63630 6.486135 
1 1 1    3    1   11 o  362.293   11.739  1333.58   59.904  1249.15  112.219  1430.26  128.496  350.273   16.019  374.313   17.164 -24.03989 23.47798 
1 1 1    3    1   12 o  222.501   6.5112  496.918   20.451  520.174   42.841  475.676   39.132  227.447   9.4179  217.554   8.9937 9.893478 13.02237 
1 1 1    3    1   13 o  321.499   9.8994  1046.10   44.882  1049.35   86.139  1042.57   93.707  322.187   13.368  320.811   14.605 1.375824 19.79888 
1 1 1    3    1   14 f  338.654   10.910  1161.34   52.175  1116.21  100.297  1210.27  108.744  331.901   15.109  345.408   15.741 -13.50778 21.81939 
1 1 1    3    1   15 o  151.914   4.4622  231.178   9.5732  222.470   18.412  240.610   19.941  148.947   6.1808  154.882   6.4376 -5.935135 8.924428 
1 1 1    3    1   16 o  250.085   7.7978  619.386   26.652  727.513   65.558  545.315   44.910  267.730   12.243  232.440   9.6605 35.28986 15.59561 
1 1 1    3    1   17 o  236.977   7.0000  562.813   23.164  640.245   52.640  501.962   41.368  251.191   10.478  222.763   9.2851 28.42819 14.00008 
1 1 1    3    1   18 o   75.255   2.2761   55.853   2.3802   65.263   5.5442   48.775   4.1707   80.716   3.4344   69.794   2.9879 10.92253 4.552204 
1 1 1    3    1   19 o   59.614   1.8502   35.087   1.5358   30.479   2.7082   41.123   3.5479   55.165   2.4546   64.063   2.7690 -8.898335 3.700370 
1 1 1    3    1   20 o   65.740   2.0254   43.225   1.8760   45.944   4.0094   40.834   3.5256   67.670   2.9625   63.809   2.7626 3.860714 4.050721 
1 1 1    3    1   21 o   45.995   1.4980   21.182   0.9733   21.971   2.0186   20.448   1.8796   46.820   2.1557   45.171   2.0805 1.649086 2.995968 
1 1 1    3    1   22 o   70.217   2.1686   45.411   1.9488   33.532   2.9306   68.989   5.8167   57.765   2.5366   82.670   3.5181 -24.90424 4.337200 
1 1 1    3    1   23 o   26.594   1.3343   6.7910   0.4744   4.0039   0.7841   11.061   1.2012   19.977   1.9625   33.211   1.8084 -13.23444 2.668619 
1 1 1    3    1   24 o   72.374   2.1107   52.711   2.1508   56.899   4.6322   49.081   4.0150   75.022   3.0873   69.726   2.8791 5.295578 4.221435 
1 1 1    3    1   25 o   20.290   1.3290   4.1569   0.3793   3.8204   0.7785   4.4765   0.7396   19.478   1.9985   21.101   1.7525 -1.623404 2.658043 
1 1 1    3    1   26 o   45.039   1.3336   20.398   0.8470   19.680   1.6071   21.198   1.7906   44.214   1.8174   45.864   1.9521 -1.650158 2.667142 
1 1 1    3    1   27 o   37.885   1.3042   14.403   0.6955   16.260   1.5014   12.801   1.2957   40.143   1.8701   35.627   1.8184 4.515881 2.608477 
1 1 1    3    1   28 o   23.729   1.3938   5.7203   0.4669   5.5609   0.9565   5.8723   0.9120   23.392   2.0445   24.065   1.8948 -0.6732483 2.787508 
1 1 1    3    1   29 o   10.701   2.4204   1.1869   0.4151   0.8731   0.7618   1.5626   0.9120   9.4421   3.2853   11.959   3.5553 -2.516756 4.840789 
1 1 1    3    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2  -29 o   9.8252   2.6718   0.7848   0.5233   0.7340   1.0065   0.8397   1.0899   9.5911   3.6988   10.059   3.8565 -0.4681664 5.343541 
1 1 1    3    2  -28 o   9.4640   2.2113   0.7705   0.3702   1.5293   0.8230   0.1501   0.6729   11.915   3.3275   7.0130   2.9134 4.902062 4.422690 
1 1 1    3    2  -27 o   7.5153   2.2856  -0.0076   0.4201  -0.1891   1.0621   0.1112   0.6951   7.9779   3.4940   7.0527   2.9475 0.9251761 4.571176 
1 1 1    3    2  -26 o   34.805   1.1972   12.157   0.5876   13.441   1.2456   11.011   1.1122   36.538   1.7046   33.073   1.6814 3.464569 2.394332 
1 1 1    3    2  -25 o   44.760   1.3090   20.156   0.8285   19.830   1.6460   20.486   1.6683   44.395   1.8538   45.125   1.8485 -0.7293396 2.617963 
1 1 1    3    2  -24 o   62.536   1.8686   39.375   1.6494   41.295   3.4589   37.625   3.1530   63.978   2.7032   61.093   2.5805 2.885437 3.737141 
1 1 1    3    2  -23 o   64.669   2.0080   41.805   1.8196   37.547   3.2976   47.045   4.0595   61.052   2.7007   68.286   2.9724 -7.234428 4.016054 
1 1 1    3    2  -22 o   67.587   2.0760   44.612   1.9185   36.836   3.2087   56.176   4.7713   60.524   2.6507   74.650   3.1958 -14.12549 4.152026 
1 1 1    3    2  -21 o   21.443   1.2379   4.6013   0.3750   4.3153   0.7285   4.9047   0.7730   20.757   1.7548   22.129   1.7465 -1.372478 2.475772 
1 1 1    3    2  -20 o   49.409   1.5844   24.026   1.0862   20.531   1.8907   28.744   2.5525   45.269   2.0883   53.549   2.3833 -8.280128 3.168757 
1 1 1    3    2  -19 o   55.572   1.7389   30.932   1.3666   30.802   2.7193   31.063   2.7471   55.455   2.4518   55.689   2.4664 -0.2342415 3.477729 
1 1 1    3    2  -18 o  121.957   3.6076  149.302   6.2183  153.309   12.773  145.501   12.117  123.544   5.1696  120.371   5.0333 3.173119 7.215166 
1 1 1    3    2  -17 f  181.958   5.5917  331.430   14.291  289.946   26.231  381.084   31.397  169.578   7.7342  194.338   8.0779 -24.76065 11.18347 
1 1 1    3    2  -16 o  106.063   3.2824  112.559   4.9141  102.888   9.4313  123.080   10.260  101.314   4.6545  110.812   4.6294 -9.497726 6.564759 
1 1 1    3    2  -15 o  144.786   4.4664  210.066   9.0982  214.602   19.458  206.082   17.089  146.226   6.6533  143.345   5.9607 2.880295 8.932864 
1 1 1    3    2  -14 o  105.450   3.2479  111.092   4.8328  101.170   9.2311  121.995   10.143  100.519   4.5917  110.381   4.5946 -9.861961 6.495718 
1 1 1    3    2  -13 o  111.902   3.5472  114.815   4.9996  168.340   15.287   88.802   7.4294  129.613   5.8972   94.192   3.9438 35.42121 7.094346 
1 1 1    3    2  -12 o   86.912   2.7207   75.453   3.3213   77.853   7.1903   73.393   6.1726   88.189   4.0766   85.635   3.6040 2.553558 5.441324 
1 1 1    3    2  -11 o  310.750   9.5517  977.521   41.924  947.564   85.232  1006.52   82.507  305.948   13.929  315.551   13.074 -9.602875 19.10338 
1 1 1    3    2  -10 o  202.843   8.5083  411.108   24.027  362.433   42.402  474.752   55.442  189.343   11.197  216.343   12.814 -26.99965 17.01656 
1 1 1    3    2   -9 o   99.463   4.2114   91.287   5.3714  135.375   15.915   68.827   8.1078  116.067   6.8561   82.859   4.8925 33.20771 8.422788 
1 1 1    3    2   -8 o  111.091   4.6359  123.399   7.2451  114.305   13.446  134.024   15.710  106.692   6.3015  115.489   6.8013 -8.797470 9.271810 
1 1 1    3    2   -7 o   66.034   2.7983   40.596   2.4041   30.947   3.6925   58.601   6.8900   55.597   3.3207   76.470   4.5050 -20.87231 5.596650 
1 1 1    3    2   -6 o  215.449   9.0174  466.830   27.249  425.410   49.687  517.132   60.342  205.074   12.114  225.825   13.360 -20.75084 18.03482 
1 1 1    3    2   -5 o   74.564   3.1453   43.971   2.4791   29.884   3.2476   89.414   10.477   54.653   2.9711   94.476   5.5447 -39.82302 6.290545 
1 1 1    3    2   -4 o  155.178   6.2790  229.141   12.784  187.081   19.986  303.793   35.473  136.570   7.3171  173.785   10.206 -37.21417 12.55800 
1 1 1    3    2   -3 o  219.376   8.7416  486.291   27.055  490.423   52.184  481.843   56.182  220.436   11.836  218.317   12.867 2.118942 17.48323 
1 1 1    3    2   -2 o  252.961   24.383   0.0000   0.0000  ?   ?   669.301  123.358  ?   ?   252.961   24.383      ?      ? 
1 1 1    3    2   -1 o  257.471   15.950  598.862   42.703  937.549  172.433  487.376   56.760  295.727   29.154  219.214   12.946 76.51305 31.89931 
1 1 1    3    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    1 o  191.350   7.6278  369.388   20.538  376.180   43.831  363.401   38.648  192.901   11.361  189.799   10.181 3.102493 15.25564 
1 1 1    3    2    2 o  192.257   7.6203  364.658   20.276  300.084   34.961  453.810   48.269  172.546   10.131  211.969   11.386 -39.42259 15.24059 
1 1 1    3    2    3 f  291.687   14.442  860.229   56.455  951.952  143.127  800.483   93.229  302.998   23.618  280.377   16.626 22.62109 28.88330 
1 1 1    3    2    4 o  147.880   6.7003  180.480   10.602  131.488   14.052  331.025   43.181  114.546   6.1340  181.214   11.914 -66.66750 13.40056 
1 1 1    3    2    5 o  306.316   13.282  943.338   55.248  874.043   93.006  1044.73  136.087  293.539   15.842  319.092   21.324 -25.55344 26.56486 
1 1 1    3    2    6 o   61.062   2.9438   23.400   1.4030   15.014   1.6572   69.689   9.1477   38.742   2.1387   83.382   5.4855 -44.63997 5.887647 
1 1 1    3    2    7 o   57.079   2.5903   24.262   1.5281   57.884   6.8288   14.570   1.9686   76.001   4.4926   38.157   2.5796 37.84381 5.180509 
1 1 1    3    2    8 o  193.094   7.7654  374.578   20.879  407.382   47.585  348.931   37.203  200.364   11.875  185.825   10.010 14.53874 15.53090 
1 1 1    3    2    9 o  232.947   9.8131  551.468   32.185  514.747   60.108  593.795   69.284  224.796   13.369  241.098   14.368 -16.30293 19.62629 
1 1 1    3    2   10 o  200.445   7.9872  402.315   22.441  347.841   40.706  469.247   50.015  185.533   10.970  215.357   11.612 -29.82422 15.97443 
1 1 1    3    2   11 o  266.987   8.1976  719.366   30.902  702.967   63.333  734.992   60.347  263.933   11.998  270.040   11.174 -6.107208 16.39524 
1 1 1    3    2   12 o  105.801   3.2775  111.556   4.8509  118.286   10.788  106.058   8.8141  108.676   4.9635  102.926   4.2818 5.750519 6.555101 
1 1 1    3    2   13 o  153.519   4.8486  215.790   9.3370  318.440   28.789  166.516   13.819  178.106   8.0820  128.932   5.3590 49.17398 9.697259 
1 1 1    3    2   14 o  353.474   13.449  1251.77   63.362  1408.52  163.374  1152.46  103.505  369.871   22.085  337.077   15.353 32.79352 26.89774 
1 1 1    3    2   15 o  112.452   3.4934  125.701   5.4708  136.693   12.468  117.107   9.7483  116.778   5.3381  108.125   4.5079 8.652931 6.986884 
1 1 1    3    2   16 o  251.257   7.7941  636.462   27.380  676.975   61.053  603.521   49.642  258.222   11.822  244.292   10.160 13.93034 15.58817 
1 1 1    3    2   17 o   17.541   1.2525   3.0775   0.3058   2.3078   0.5728   3.9594   0.6562   15.188   1.8857   19.894   1.6492 -4.706785 2.505094 
1 1 1    3    2   18 o   39.539   1.3550   15.642   0.7576   15.576   1.5014   15.710   1.5293   39.455   1.9027   39.623   1.9297 -0.1683273 2.710052 
1 1 1    3    2   19 o  185.678   5.5107  350.263   14.467  355.877   29.395  344.822   28.489  187.119   7.8546  184.236   7.7315 2.883087 11.02143 
1 1 1    3    2   20 f   43.539   1.4628   18.063   0.8561   13.902   1.3791   24.874   2.2577   37.259   1.8507   49.820   2.2659 -12.56088 2.925662 
1 1 1    3    2   21 o   66.725   2.0491   44.690   1.9326   45.950   3.9649   43.492   3.7703   67.638   2.9310   65.811   2.8645 1.827461 4.098300 
1 1 1    3    2   22 o   80.230   2.4258   64.922   2.7501   67.059   5.6721   62.911   5.3385   81.500   3.4799   78.960   3.3805 2.540016 4.851517 
1 1 1    3    2   23 o   74.070   2.2731   54.284   2.3259   46.206   3.9983   65.519   5.5609   67.678   2.9539   80.461   3.4557 -12.78318 4.546116 
1 1 1    3    2   24 o   29.349   1.2512   8.5589   0.5146   10.210   1.1455   7.2125   0.9342   31.890   1.7961   26.807   1.7425 5.083717 2.502455 
1 1 1    3    2   25 f   68.338   1.7462   46.976   1.6784   51.299   3.6480   43.292   3.1086   71.208   2.5615   65.468   2.3741 5.739998 3.492488 
1 1 1    3    2   26 o   12.559   1.9850   1.6263   0.3709   0.6951   0.6951   2.6915   0.7952   8.8260   3.1315   16.293   2.4404 -7.466576 3.970087 
1 1 1    3    2   27 o   16.719   1.7817   2.9075   0.4029   2.1910   0.7841   3.6646   0.8286   14.415   2.8203   19.022   2.1779 -4.607460 3.563347 
1 1 1    3    2   28 o   12.872   2.1655   1.7819   0.3982   1.1289   0.7618   2.4969   0.8341   10.415   3.2812   15.329   2.8269 -4.914138 4.331013 
1 1 1    3    2   29 o   10.175   2.8037   0.8111   0.5509   0.6729   0.9009   1.0288   1.4180   9.1550   3.5071   11.196   4.3752 -2.041012 5.607376 
1 1 1    3    2   30 o   16.732   4.8108   3.3532   1.6961   3.3532   1.6961  ?   ?    16.732   4.8108  ?   ?       ?      ? 
1 1 1    3    2   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    1 o  375.743   33.440  1537.64  146.481  1769.76  460.516  1429.36  214.807  382.375   60.218  369.111   29.098 13.26495 66.87957 
1 1 1    3    3    2 o  149.078   5.6385  222.365   11.846  209.185   22.288  237.318   25.285  144.393   7.7179  153.762   8.2223 -9.369019 11.27704 
1 1 1    3    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    4 o  340.654   17.578  1207.47   84.254  1176.55  176.926  1235.58  160.855  335.689   26.353  345.618   23.271 -9.929321 35.15660 
1 1 1    3    3    5 o  222.254   9.4857  502.112   29.419  507.317   54.002  495.884   64.623  223.844   12.062  220.664   14.643 3.179977 18.97148 
1 1 1    3    3    6 o  255.253   11.404  627.802   36.801  520.880   55.481  838.442  109.300  226.442   12.251  284.064   19.239 -57.62227 22.80794 
1 1 1    3    3    7 o   93.795   3.9104   85.415   5.0369  115.439   12.345   64.724   8.5082  107.257   5.7550   80.333   5.2956 26.92360 7.820704 
1 1 1    3    3    8 o  267.438   11.322  732.710   42.706  775.748   90.409  694.181   80.939  274.667   16.458  260.209   15.553 14.45822 22.64404 
1 1 1    3    3    9 o  171.214   7.2246  277.410   16.208  390.260   45.561  215.096   25.158  196.285   11.606  146.143   8.6072 50.14201 14.44912 
1 1 1    3    3   10 o  422.237   14.579  1835.30   86.953  1949.86  174.969  1722.12  172.856  435.648   20.081  408.827   21.140 26.82074 29.15791 
1 1 1    3    3   11 o  262.249   8.0569  693.110   29.773  697.089   62.727  689.515   56.671  262.864   11.931  261.634   10.830 1.229889 16.11380 
1 1 1    3    3   12 o   26.482   1.0283   6.6191   0.3655   4.4599   0.5895   10.143   0.9620   21.117   1.3957   31.846   1.5105 -10.72892 2.056553 
1 1 1    3    3   13 o  168.680   5.1851  285.518   12.340  282.795   25.608  288.050   23.817  167.882   7.6268  169.478   7.0267 -1.595703 10.37026 
1 1 1    3    3   14 o  201.858   6.2226  407.672   17.569  432.412   39.093  387.479   31.909  207.314   9.4285  196.401   8.1233 10.91318 12.44526 
1 1 1    3    3   15 o  300.195   11.341  918.803   46.554  951.746  110.451  894.802   80.472  303.816   18.177  296.575   13.567 7.241455 22.68202 
1 1 1    3    3   16 o   87.643   2.7334   76.998   3.3852   73.565   6.7788   80.422   6.7621   85.687   3.9555   89.599   3.7735 -3.912079 5.466798 
1 1 1    3    3   17 o  184.164   5.6738  342.346   14.766  325.720   29.456  359.057   29.606  179.643   8.1985  188.686   7.8454 -9.042755 11.34754 
1 1 1    3    3   18 o  170.340   5.2768  293.966   12.699  281.533   25.541  306.262   25.258  166.699   7.6609  173.981   7.2588 -7.282486 10.55364 
1 1 1    3    3   19 o   84.883   2.6499   70.554   3.1056   57.255   5.3162   89.236   7.4683   75.525   3.5195   94.241   3.9624 -18.71532 5.299732 
1 1 1    3    3   20 o   13.986   1.4903   1.9602   0.2947   1.9964   0.5895   1.9241   0.5895   14.115   2.0880   13.857   2.1270 0.2584467 2.980592 
1 1 1    3    3   21 o   11.353   2.0250   1.3454   0.3253   1.3902   0.6562   1.3013   0.6451   11.536   2.8556   11.170   2.8720 0.3665342 4.050063 
1 1 1    3    3   22 o   72.599   2.3073   52.991   2.3629   47.891   4.4988   58.634   4.9770   68.929   3.2634   76.269   3.2628 -7.340874 4.614687 
1 1 1    3    3   23 o   36.204   1.3232   13.147   0.6764   12.039   1.3124   14.325   1.3958   34.630   1.8949   37.778   1.8474 -3.147961 2.646353 
1 1 1    3    3   24 o   19.706   1.4309   3.9517   0.3870   5.3107   0.8119   2.7137   0.7396   22.996   1.7653   16.417   2.2526 6.579395 2.861883 
1 1 1    3    3   25 o   30.072   1.2433   9.0996   0.5263   7.8242   1.0176   10.466   1.0899   27.882   1.8249   32.262   1.6892 -4.379608 2.486694 
1 1 1    3    3   26 o   15.083   1.7481   2.3620   0.3600   2.0019   0.7285   2.7137   0.7118   13.790   2.7387   16.376   2.1733 -2.586254 3.496215 
1 1 1    3    3   27 o   39.165   1.3099   15.420   0.7205   14.514   1.3291   16.494   1.5737   37.934   1.7518   40.397   1.9478 -2.463509 2.619719 
1 1 1    3    3   28 o   18.226   1.8887   3.5233   0.4611   4.2541   0.8953   2.7471   0.9509   20.426   2.1916   16.026   3.0766 4.400015 3.777346 
1 1 1    3    3   29 o   30.252   1.9425   9.4331   0.7350   9.9207   2.0687   9.1644   1.1400   30.532   3.3877   29.971   1.9018 0.5611248 3.885006 
1 1 1    3    3   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0  -29 o   18.111   2.6248   3.4645   0.9176   3.4645   0.9176   3.4645   0.9176   18.111   2.6248   18.111   2.6248 -0.000000 0.000000 
1 1 1    4    0  -28 o   6.9121   3.8245   0.6951   0.7618   0.6951   0.7618   0.6951   0.7618   6.9121   3.8245   6.9121   3.8245 -0.000000 0.000000 
1 1 1    4    0  -27 o   35.185   2.2473   12.612   1.5682   12.612   1.5682   12.612   1.5682   35.185   2.2473   35.185   2.2473 -0.000000 0.000000 
1 1 1    4    0  -26 o   6.0671   3.1748   0.5450   0.5005   0.5450   0.5005   0.5450   0.5005   6.0671   3.1748   6.0671   3.1748 -0.000000 0.000000 
1 1 1    4    0  -25 o   25.399   1.8139   6.5674   0.9120   6.5674   0.9120   6.5674   0.9120   25.399   1.8139   25.399   1.8139 -0.000000 0.000000 
1 1 1    4    0  -24 o   40.265   1.9362   16.360   1.5515   16.360   1.5515   16.360   1.5515   40.265   1.9362   40.265   1.9362 -0.000000 0.000000 
1 1 1    4    0  -23 o   20.787   1.9165   4.4376   0.7841   4.4376   0.7841   4.4376   0.7841   20.787   1.9165   20.787   1.9165 -0.000000 0.000000 
1 1 1    4    0  -22 o   70.918   3.0824   50.766   4.3542   50.766   4.3542   50.766   4.3542   70.918   3.0824   70.918   3.0824 -0.000000 0.000000 
1 1 1    4    0  -21 o  111.630   4.7284  125.977   10.516  125.977   10.516  125.977   10.516  111.630   4.7284  111.630   4.7284 -0.000000 0.000000 
1 1 1    4    0  -20 o   16.817   2.0334   2.9528   0.6673   2.9528   0.6673   2.9528   0.6673   16.817   2.0334   16.817   2.0334 -0.000000 0.000000 
1 1 1    4    0  -19 o   94.674   4.0186   90.304   7.5795   90.304   7.5795   90.304   7.5795   94.674   4.0186   94.674   4.0186 -0.000000 0.000000 
1 1 1    4    0  -18 o   31.418   1.7008   9.9596   1.0621   9.9596   1.0621   9.9596   1.0621   31.418   1.7008   31.418   1.7008 -0.000000 0.000000 
1 1 1    4    0  -17 o   3.8967   2.5989  -0.1279   0.5283  -0.1279   0.5283  -0.1279   0.5283   3.8967   2.5989   3.8967   2.5989 -0.000000 0.000000 
1 1 1    4    0  -16 o  152.058   6.3637  232.914   19.280  232.914   19.280  232.914   19.280  152.058   6.3637  152.058   6.3637 -0.000000 0.000000 
1 1 1    4    0  -15 o  175.494   7.3348  310.233   25.647  310.233   25.647  310.233   25.647  175.494   7.3348  175.494   7.3348 -0.000000 0.000000 
1 1 1    4    0  -14 o  173.890   7.2482  304.416   25.113  304.416   25.113  304.416   25.113  173.890   7.2482  173.890   7.2482 -0.000000 0.000000 
1 1 1    4    0  -13 o  276.623   12.637  773.613   69.600  773.613   69.600  773.613   69.600  276.623   12.637  276.623   12.637 -0.000000 0.000000 
1 1 1    4    0  -12 o   24.739   1.5754   6.1949   0.7730   6.1949   0.7730   6.1949   0.7730   24.739   1.5754   24.739   1.5754 -0.000000 0.000000 
1 1 1    4    0  -11 o  236.447   10.818  564.711   50.927  564.711   50.927  564.711   50.927  236.447   10.818  236.447   10.818 -0.000000 0.000000 
1 1 1    4    0  -10 o   99.970   6.0024  101.187   11.911  101.187   11.911  101.187   11.911   99.970   6.0024   99.970   6.0024 -0.000000 0.000000 
1 1 1    4    0   -9 o  185.439   11.096  349.732   40.845  349.732   40.845  349.732   40.845  185.439   11.096  185.439   11.096 -0.000000 0.000000 
1 1 1    4    0   -8 o  334.070   22.863  1161.81  151.307  1161.81  151.307  1161.81  151.307  334.070   22.863  334.070   22.863 -0.000000 0.000000 
1 1 1    4    0   -7 o  319.846   19.327  1052.79  122.696  1052.79  122.696  1052.79  122.696  319.846   19.327  319.846   19.327 -0.000000 0.000000 
1 1 1    4    0   -6 o   23.938   1.5226   5.8000   0.7229   5.8000   0.7229   5.8000   0.7229   23.938   1.5226   23.938   1.5226 -0.000000 0.000000 
1 1 1    4    0   -5 o   42.419   2.3553   18.162   1.9852   18.162   1.9852   18.162   1.9852   42.419   2.3553   42.419   2.3553 -0.000000 0.000000 
1 1 1    4    0   -4 o   70.009   3.8127   49.470   5.3051   49.470   5.3051   49.470   5.3051   70.009   3.8127   70.009   3.8127 -0.000000 0.000000 
1 1 1    4    0   -3 o  100.232   5.4431  101.465   10.844  101.465   10.844  101.465   10.844  100.232   5.4431  100.232   5.4431 -0.000000 0.000000 
1 1 1    4    0   -2 o  325.481   53.624  1246.00  324.530  1246.00  324.530  1246.00  324.530  325.481   53.624  325.481   53.624 -0.000000 0.000000 
1 1 1    4    0   -1 o   23.627   1.4349   5.6443   0.6729   5.6443   0.6729   5.6443   0.6729   23.627   1.4349   23.627   1.4349 -0.000000 0.000000 
1 1 1    4    0    0 o  228.185   15.371  533.665   69.500  533.665   69.500  533.665   69.500  228.185   15.371  228.185   15.371 -0.000000 0.000000 
1 1 1    4    0    1 f   49.747   2.9846   25.024   2.9473   25.024   2.9473   25.024   2.9473   49.747   2.9846   49.747   2.9846 -0.000000 0.000000 
1 1 1    4    0    2 o  100.840   5.4685  102.716   10.961  102.716   10.961  102.716   10.961  100.840   5.4685  100.840   5.4685 -0.000000 0.000000 
1 1 1    4    0    3 o  283.039   43.164  891.899  232.196  891.899  232.196  891.899  232.196  283.039   43.164  283.039   43.164 -0.000000 0.000000 
1 1 1    4    0    4 o  225.459   12.241  515.158   54.853  515.158   54.853  515.158   54.853  225.459   12.241  225.459   12.241 -0.000000 0.000000 
1 1 1    4    0    5 o  186.888   10.135  353.319   37.647  353.319   37.647  353.319   37.647  186.888   10.135  186.888   10.135 -0.000000 0.000000 
1 1 1    4    0    6 o  429.982   34.644  1956.30  294.156  1956.30  294.156  1956.30  294.156  429.982   34.644  429.982   34.644 -0.000000 0.000000 
1 1 1    4    0    7 o  138.087   9.2792  194.048   25.391  194.048   25.391  194.048   25.391  138.087   9.2792  138.087   9.2792 -0.000000 0.000000 
1 1 1    4    0    8 o  105.968   6.3472  113.732   13.352  113.732   13.352  113.732   13.352  105.968   6.3472  105.968   6.3472 -0.000000 0.000000 
1 1 1    4    0    9 o   38.120   2.3675   14.703   1.7906   14.703   1.7906   14.703   1.7906   38.120   2.3675   38.120   2.3675 -0.000000 0.000000 
1 1 1    4    0   10 o  143.688   8.6015  209.391   24.535  209.391   24.535  209.391   24.535  143.688   8.6015  143.688   8.6015 -0.000000 0.000000 
1 1 1    4    0   11 o  224.565   10.264  509.186   45.894  509.186   45.894  509.186   45.894  224.565   10.264  224.565   10.264 -0.000000 0.000000 
1 1 1    4    0   12 o  552.202   33.703  3189.35  369.345  3189.35  369.345  3189.35  369.345  552.202   33.703  552.202   33.703 -0.000000 0.000000 
1 1 1    4    0   13 o  512.039   60.150  3000.35  601.630  3000.35  601.630  3000.35  601.630  512.039   60.150  512.039   60.150 -0.000000 0.000000 
1 1 1    4    0   14 o  325.691   14.884  1074.25   96.515  1074.25   96.515  1074.25   96.515  325.691   14.884  325.691   14.884 -0.000000 0.000000 
1 1 1    4    0   15 o  327.009   15.003  1085.35   97.678  1085.35   97.678  1085.35   97.678  327.009   15.003  327.009   15.003 -0.000000 0.000000 
1 1 1    4    0   16 o  115.362   4.8534  133.951   11.155  133.951   11.155  133.951   11.155  115.362   4.8534  115.362   4.8534 -0.000000 0.000000 
1 1 1    4    0   17 o   50.349   2.2685   25.514   2.2744   25.514   2.2744   25.514   2.2744   50.349   2.2685   50.349   2.2685 -0.000000 0.000000 
1 1 1    4    0   18 o  111.092   4.6757  124.275   10.349  124.275   10.349  124.275   10.349  111.092   4.6757  111.092   4.6757 -0.000000 0.000000 
1 1 1    4    0   19 o   13.426   2.0799   1.8963   0.5283   1.8963   0.5283   1.8963   0.5283   13.426   2.0799   13.426   2.0799 -0.000000 0.000000 
1 1 1    4    0   20 o   47.265   2.1926   22.505   2.0631   22.505   2.0631   22.505   2.0631   47.265   2.1926   47.265   2.1926 -0.000000 0.000000 
1 1 1    4    0   21 o   31.484   1.8322   10.021   1.1455   10.021   1.1455   10.021   1.1455   31.484   1.8322   31.484   1.8322 -0.000000 0.000000 
1 1 1    4    0   22 o   80.717   3.4932   65.830   5.6165   65.830   5.6165   65.830   5.6165   80.717   3.4932   80.717   3.4932 -0.000000 0.000000 
1 1 1    4    0   23 o   19.423   2.0897   3.9093   0.7952   3.9093   0.7952   3.9093   0.7952   19.423   2.0897   19.423   2.0897 -0.000000 0.000000 
1 1 1    4    0   24 o   8.6235   3.9812   1.0955   0.7507   1.0955   0.7507   1.0955   0.7507   8.6235   3.9812   8.6235   3.9812 -0.000000 0.000000 
1 1 1    4    0   25 o   54.772   2.2982   30.296   2.5080   30.296   2.5080   30.296   2.5080   54.772   2.2982   54.772   2.2982 -0.000000 0.000000 
1 1 1    4    0   26 o   38.634   1.7348   15.065   1.3346   15.065   1.3346   15.065   1.3346   38.634   1.7348   38.634   1.7348 -0.000000 0.000000 
1 1 1    4    0   27 o   17.396   2.2670   3.1975   0.7674   3.1975   0.7674   3.1975   0.7674   17.396   2.2670   17.396   2.2670 -0.000000 0.000000 
1 1 1    4    0   28 o   29.709   2.1084   9.0365   1.2401   9.0365   1.2401   9.0365   1.2401   29.709   2.1084   29.709   2.1084 -0.000000 0.000000 
1 1 1    4    0   29 o   5.5262   3.6927  -0.2058   1.0788  -0.2058   1.0788  -0.2058   1.0788   5.5262   3.6927   5.5262   3.6927 -0.000000 0.000000 
1 1 1    4    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1  -30 o   34.702   2.6085   13.068   1.2661   14.714   2.8472   11.750   2.2800   36.473   3.9032   32.932   3.4616 3.540993 5.217049 
1 1 1    4    1  -29 f   16.846   1.9871   3.0052   0.4592   2.4690   0.8786   3.5924   0.9620   15.091   3.0177   18.600   2.5861 -3.509457 3.974229 
1 1 1    4    1  -28 o   34.855   1.1878   12.288   0.5852   11.722   1.1567   12.868   1.1845   34.038   1.6991   35.671   1.6603 -1.633781 2.375590 
1 1 1    4    1  -27 o   28.021   1.2691   7.8875   0.5011   7.1347   0.9398   8.7473   1.0733   26.598   1.7667   29.443   1.8226 -2.845058 2.538281 
1 1 1    4    1  -26 o   25.779   1.2404   6.6965   0.4517   6.2394   0.8897   7.1680   0.9176   24.882   1.7880   26.677   1.7197 -1.795244 2.480790 
1 1 1    4    1  -25 o   78.141   1.9525   61.903   2.1576   61.654   4.2930   62.154   4.3375   77.986   2.7524   78.296   2.7700 -0.3091049 3.904934 
1 1 1    4    1  -24 o   45.297   1.4077   20.227   0.8849   24.629   2.0798   16.966   1.5404   49.493   2.1011   41.101   1.8739 8.391769 2.815340 
1 1 1    4    1  -23 o   32.027   1.2274   10.106   0.5470   8.2079   0.9620   12.607   1.2679   28.607   1.6815   35.446   1.7885 -6.839308 2.454775 
1 1 1    4    1  -22 f   17.889   1.4154   3.2135   0.3572   3.5145   0.7229   2.9195   0.7062   18.720   1.9309   17.058   2.0701 1.661798 2.830860 
1 1 1    4    1  -21 o   91.920   2.7578   84.525   3.5548   76.641   6.4729   94.130   7.8854   87.235   3.7100   96.606   4.0812 -9.370674 5.515508 
1 1 1    4    1  -20 o   25.534   1.1976   6.5088   0.4311   5.7834   0.8175   7.3182   0.9120   24.033   1.7007   27.035   1.6867 -3.001894 2.395220 
1 1 1    4    1  -19 o  170.923   5.0743  293.975   12.157  266.707   22.094  327.338   27.032  162.296   6.8066  179.551   7.5276 -17.25529 10.14857 
1 1 1    4    1  -18 o  256.707   7.9971  674.099   28.954  670.135   60.308  677.759   55.693  255.734   11.791  257.681   10.806 -1.947723 15.99415 
1 1 1    4    1  -17 o  222.686   6.8619  500.525   21.538  450.040   40.600  557.566   45.872  210.792   9.6304  234.581   9.7775 -23.78856 13.72383 
1 1 1    4    1  -16 o  179.055   5.5059  323.030   13.925  313.619   28.338  332.120   27.376  176.451   8.0301  181.660   7.5351 -5.208618 11.01182 
1 1 1    4    1  -15 o  166.119   5.1190  276.459   11.932  287.316   26.020  267.263   22.038  169.075   7.6947  163.163   6.7534 5.912079 10.23796 
1 1 1    4    1  -14 o  196.321   6.0232  387.085   16.664  388.658   35.067  385.661   31.753  196.659   8.9157  195.983   8.1009 0.6757355 12.04637 
1 1 1    4    1  -13 o   98.701   3.2038   93.936   4.2818  120.750   10.983   76.802   7.0179  109.806   5.0010   87.596   4.0058 22.21031 6.407569 
1 1 1    4    1  -12 o  315.237   10.136  1006.23   45.176  989.015   88.836  1024.04   91.922  312.528   14.212  317.947   14.456 -5.418182 20.27206 
1 1 1    4    1  -11 o  161.040   5.1897  254.289   11.505  307.786   27.860  216.659   19.597  175.092   7.9559  146.989   6.6660 28.10262 10.37941 
1 1 1    4    1  -10 o  387.815   16.709  1570.97   91.533  1630.08  189.905  1515.97  176.704  394.535   24.067  381.095   23.184 13.44019 33.41711 
1 1 1    4    1   -9 o  165.221   6.9142  272.917   15.965  308.709   36.118  244.564   28.611  174.736   10.335  155.706   9.1875 19.03079 13.82837 
1 1 1    4    1   -8 o   52.606   2.3608   23.208   1.4616   15.042   2.0297   44.215   5.2217   38.771   2.6176   66.441   3.9296 -27.67018 4.721622 
1 1 1    4    1   -7 f  144.398   6.0259  208.603   12.201  231.384   27.059  189.894   22.221  151.471   8.9322  137.324   8.0908 14.14687 12.05180 
1 1 1    4    1   -6 o  111.057   4.3998  120.343   6.7251  153.359   16.377   97.338   11.411  123.599   6.6250   98.514   5.7915 25.08458 8.799585 
1 1 1    4    1   -5 o  243.753   9.2697  600.443   31.954  600.357   63.906  600.529   63.912  243.735   13.110  243.770   13.109 -0.3514099E-01 18.53944 
1 1 1    4    1   -4 o  229.434   8.7374  520.391   27.697  621.005   66.097  447.821   47.674  247.991   13.327  210.878   11.304 37.11311 17.47479 
1 1 1    4    1   -3 f  372.197   33.191  1581.93  170.596  1729.28  318.313  1411.75  367.616  396.965   40.093  347.428   52.905 49.53705 66.38101 
1 1 1    4    1   -2 o  323.828   20.347  1109.91   91.850  1120.99  168.496  1096.64  201.923  327.368   25.735  320.289   31.522 7.079102 40.69303 
1 1 1    4    1   -1 o  217.857   9.9961  434.031   26.689  332.009   38.698  660.754   86.000  181.425   10.665  254.289   16.910 -72.86458 19.99217 
1 1 1    4    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    1 o  267.081   20.931  761.449   66.081  764.148   99.468  756.107  196.873  272.993   18.218  261.169   37.691 11.82465 41.86280 
1 1 1    4    1    2 o  166.684   6.9079  239.028   13.307  172.611   18.390  412.915   48.146  131.158   7.0106  202.210   11.905 -71.05255 13.81589 
1 1 1    4    1    3 o  243.054   10.140  598.063   34.851  591.932   68.994  604.322   70.423  241.810   14.266  244.297   14.413 -2.486679 20.27988 
1 1 1    4    1    4 o  272.753   12.767  759.284   47.333  770.232   81.996  744.335  111.969  275.859   14.862  269.646   20.762 6.213409 25.53324 
1 1 1    4    1    5 o  293.173   12.313  870.659   50.714  953.559  111.068  801.000   93.329  305.706   18.166  280.640   16.628 25.06628 24.62689 
1 1 1    4    1    6 o   73.903   3.0927   47.415   2.8137   85.944   9.2256   30.507   4.0483   92.605   4.9812   55.201   3.6669 37.40408 6.185338 
1 1 1    4    1    7 o  165.449   6.9328  272.155   15.921  318.696   37.253  237.418   27.805  177.483   10.495  153.415   9.0619 24.06863 13.86566 
1 1 1    4    1    8 o   99.727   4.4288   99.548   6.1851   96.087   11.328  103.711   13.624   97.853   5.7881  101.600   6.7048 -3.747421 8.857561 
1 1 1    4    1    9 o  408.388   17.992  1759.76  102.468  1564.45  182.209  2010.73  234.143  384.499   23.694  432.277   27.082 -47.77771 35.98446 
1 1 1    4    1   10 o  255.074   10.724  662.807   38.684  667.472   77.908  658.207   76.835  255.949   15.220  254.200   15.113 1.749695 21.44857 
1 1 1    4    1   11 o   89.949   2.8720   73.813   3.2387  109.661   10.010   56.666   4.7880  104.644   4.7827   75.253   3.1812 29.39158 5.744086 
1 1 1    4    1   12 o  567.165   78.898   0.0000   0.0000  ?   ?   4462.66  894.969  ?   ?   567.165   78.898      ?      ? 
1 1 1    4    1   13 f  129.671   3.9780  164.165   7.1167  133.406   12.156  207.600   17.167  115.408   5.2666  143.934   5.9634 -28.52560 7.956053 
1 1 1    4    1   14 o   71.326   2.2505   50.896   2.2680   47.563   4.4487   54.364   4.6267   68.943   3.2264   73.709   3.1385 -4.765778 4.501058 
1 1 1    4    1   15 o  203.625   6.2863  415.742   17.925  438.395   39.616  397.022   32.737  208.573   9.4969  198.676   8.2388 9.896957 12.57256 
1 1 1    4    1   16 f  192.976   5.6713  374.333   15.441  395.248   32.587  355.499   29.345  198.052   8.2269  187.900   7.8087 10.15205 11.34268 
1 1 1    4    1   17 o   51.100   1.6674   25.774   1.1884   30.296   2.7249   22.277   2.1076   55.018   2.4763   47.182   2.2335 7.836079 3.334731 
1 1 1    4    1   18 o  102.929   3.0777  102.965   4.3197  129.736   10.833   85.210   7.1847  113.673   4.7648   92.185   3.8969 21.48793 6.155441 
1 1 1    4    1   19 o   48.561   1.5702   23.382   1.0667   26.514   2.4023   20.881   1.9185   51.454   2.3344   45.669   2.1005 5.785496 3.140305 
1 1 1    4    1   20 o   28.827   1.2264   8.1479   0.4900   6.1949   0.8564   10.760   1.1455   24.873   1.7215   32.781   1.7473 -7.907787 2.452840 
1 1 1    4    1   21 o  121.207   3.6199  148.759   6.1982  143.511   11.973  154.393   12.851  119.021   5.0297  123.394   5.2074 -4.373070 7.239811 
1 1 1    4    1   22 o   28.496   1.2862   8.0007   0.5096   6.1893   0.9009   10.360   1.1734   24.846   1.8129   32.145   1.8251 -7.298691 2.572448 
1 1 1    4    1   23 o   54.584   1.6574   29.663   1.2655   33.794   2.8528   26.370   2.2744   57.949   2.4614   51.219   2.2203 6.729202 3.314859 
1 1 1    4    1   24 o   23.364   1.3202   5.4696   0.4224   7.7686   0.9398   3.5924   0.7674   27.823   1.6889   18.905   2.0296 8.917772 2.640386 
1 1 1    4    1   25 o   44.026   1.2781   19.388   0.7917   17.400   1.4681   21.715   1.7183   41.596   1.7647   46.456   1.8494 -4.859783 2.556251 
1 1 1    4    1   26 o   13.688   1.9007   1.9531   0.3601   1.6460   0.7229   2.2577   0.7174   12.454   2.9449   14.921   2.4039 -2.466269 3.801491 
1 1 1    4    1   27 o   19.598   1.5250   3.8868   0.4223   4.1151   0.8675   3.6702   0.8230   20.159   2.1516   19.037   2.1616 1.121946 3.049912 
1 1 1    4    1   28 o   20.301   1.7508   4.2030   0.4837   4.3653   1.1622   4.0873   0.8286   20.560   2.8264   20.043   2.0670 0.5174904 3.501617 
1 1 1    4    1   29 f   10.571   2.8586   0.9133   0.5437   1.4570   1.5237   0.6117   0.8453   12.310   4.6013   8.8325   3.3932 3.477269 5.717149 
1 1 1    4    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2  -30 o   18.321   2.8983   3.9260   0.7651   2.4246   1.5849   5.3274   1.4792   14.417   4.7461   22.225   3.3278 -7.808437 5.796511 
1 1 1    4    2  -29 o   28.548   2.1741   8.5658   0.7383   8.6027   2.1966   8.5471   1.1122   28.157   3.9005   28.938   1.9217 -0.7810097 4.348202 
1 1 1    4    2  -28 o   8.9706   2.3112   0.6359   0.3975   1.0955   0.8063   0.1891   0.7841   10.358   3.3853   7.5829   3.1473 2.775319 4.622308 
1 1 1    4    2  -27 o   36.382   1.2779   13.346   0.6565   12.946   1.2623   13.780   1.3680   35.823   1.7619   36.942   1.8515 -1.119247 2.555869 
1 1 1    4    2  -26 o   28.429   1.2592   8.1265   0.5048   7.2570   0.9620   9.0865   1.0621   26.831   1.7928   30.026   1.7687 -3.195433 2.518392 
1 1 1    4    2  -25 o   34.105   1.2103   11.682   0.5828   12.190   1.2178   11.216   1.1177   34.810   1.7493   33.400   1.6733 1.410042 2.420694 
1 1 1    4    2  -24 o   29.104   1.2436   8.5015   0.5112   7.8631   0.9954   9.1755   1.0510   27.980   1.7788   30.228   1.7385 -2.247858 2.487264 
1 1 1    4    2  -23 o   55.951   1.7778   31.313   1.3909   33.938   3.1141   29.195   2.5135   58.029   2.6832   53.873   2.3329 4.156601 3.555548 
1 1 1    4    2  -22 o   37.905   1.4190   14.132   0.7441   16.905   1.7684   12.117   1.2846   41.045   2.1542   34.766   1.8475 6.279335 2.837907 
1 1 1    4    2  -21 o   89.576   2.8213   80.502   3.5557   71.335   6.6008   91.205   7.7074   84.093   3.9247   95.058   4.0540 -10.96519 5.642566 
1 1 1    4    2  -20 o   45.952   1.5742   20.369   0.9874   15.609   1.6405   27.565   2.4802   39.469   2.0782   52.435   2.3650 -12.96551 3.148329 
1 1 1    4    2  -19 o   70.940   2.2719   49.764   2.2280   56.499   5.2606   44.815   3.8648   75.023   3.5060   66.858   2.8903 8.165054 4.543820 
1 1 1    4    2  -18 o   78.747   2.4861   62.107   2.7642   57.055   5.3329   67.543   5.7389   75.426   3.5352   82.068   3.4964 -6.642700 4.972180 
1 1 1    4    2  -17 o  214.089   6.6334  461.994   19.883  487.965   43.987  440.569   36.285  219.373   10.026  208.805   8.6887 10.56773 13.26672 
1 1 1    4    2  -16 o  118.677   3.6656  140.792   6.1311  126.411   11.550  157.063   13.068  112.245   5.1450  125.109   5.2227 -12.86417 7.331299 
1 1 1    4    2  -15 o  170.958   5.5261  286.656   12.977  242.006   21.977  351.044   31.692  155.195   7.0804  186.722   8.4863 -31.52682 11.05215 
1 1 1    4    2  -14 o  175.169   5.6229  307.568   13.897  292.087   26.420  324.747   29.317  170.549   7.7456  179.790   8.1532 -9.241684 11.24579 
1 1 1    4    2  -13 o  452.200   24.246  2179.10  154.587  2312.26  328.250  2060.56  292.193  464.321   35.347  440.080   33.198 24.24109 48.49250 
1 1 1    4    2  -12 o  327.970   10.570  1085.80   48.790  1173.06  105.402  1010.59   90.838  340.023   15.499  315.917   14.377 24.10568 21.14045 
1 1 1    4    2  -11 o  395.223   12.293  1578.51   67.629  1719.46  154.338  1468.58  120.377  410.175   18.814  380.270   15.828 29.90515 24.58606 
1 1 1    4    2  -10 o  333.104   10.740  1126.25   50.575  1149.68  103.305  1103.78   99.084  336.443   15.353  329.766   15.023 6.676544 21.48035 
1 1 1    4    2   -9 o  228.712   9.6473  519.575   30.330  632.582   73.821  440.764   51.483  248.963   14.826  208.461   12.348 40.50204 19.29468 
1 1 1    4    2   -8 o  101.723   4.3461   89.172   5.2410  156.245   18.290   62.232   7.3460  124.648   7.3366   78.798   4.6613 45.85037 8.692105 
1 1 1    4    2   -7 o  217.609   9.1372  481.431   28.093  466.339   54.402  497.547   58.089  214.148   12.702  221.069   13.138 -6.921265 18.27448 
1 1 1    4    2   -6 o  244.426   9.8476  609.865   33.944  612.502   65.202  607.002   70.807  245.196   13.296  243.657   14.530 1.539230 19.69527 
1 1 1    4    2   -5 o  222.990   8.5054  503.195   26.787  484.484   51.589  523.405   55.720  218.739   11.792  227.241   12.260 -8.502304 17.01087 
1 1 1    4    2   -4 o  395.577   25.232  1698.37  140.557  1919.22  288.523  1488.57  274.076  421.937   34.190  369.217   37.116 52.71924 50.46338 
1 1 1    4    2   -3 o  402.781   65.102  2011.32  524.434  2011.32  524.434  ?   ?   402.781   65.102  ?   ?       ?      ? 
1 1 1    4    2   -2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   -1 o  353.051   34.706  1331.31  245.059  1331.31  245.059  ?   ?   353.051   34.706  ?   ?       ?      ? 
1 1 1    4    2    0 o  148.275   5.9882  210.436   11.736  273.169   31.931  173.979   18.557  164.835   9.6857  131.714   7.0444 33.12163 11.97644 
1 1 1    4    2    1 o  207.411   8.2266  433.241   24.105  403.111   47.006  464.954   49.475  199.997   11.752  214.824   11.515 -14.82718 16.45318 
1 1 1    4    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    3 o   81.934   3.1119   67.011   3.5941   63.000   6.7732   71.547   7.6574   79.331   4.2689   84.536   4.5291 -5.204857 6.223828 
1 1 1    4    2    4 o  190.790   7.6226  364.272   20.279  341.190   36.329  393.435   45.900  184.116   9.8659  197.464   11.622 -13.34756 15.24517 
1 1 1    4    2    5 o   78.947   3.4813   62.412   3.8804   68.105   8.0133   57.066   7.5239   82.438   4.8602   75.457   4.9855 6.980110 6.962570 
1 1 1    4    2    6 o   92.279   4.0902   84.803   5.2487   79.493   9.3257   91.638   12.006   89.029   5.2374   95.528   6.2840 -6.498360 8.180446 
1 1 1    4    2    7 o  129.151   5.3923  162.843   9.5866  217.693   23.278  124.437   16.299  147.063   7.9143  111.239   7.3261 35.82387 10.78463 
1 1 1    4    2    8 o  169.499   7.1146  281.701   16.461  234.804   27.460  351.884   41.095  152.590   8.9979  186.408   11.023 -33.81766 14.22910 
1 1 1    4    2    9 f  268.935   11.388  732.036   42.705  649.371   75.834  838.598   97.755  252.172   15.036  285.697   17.108 -33.52472 22.77671 
1 1 1    4    2   10 o  278.915   8.9616  785.618   35.316  760.534   68.399  812.395   73.015  274.364   12.465  283.467   12.879 -9.102417 17.92329 
1 1 1    4    2   11 o  195.275   5.7275  378.851   15.661  313.925   28.400  458.676   34.917  176.825   8.0304  213.724   8.1687 -36.89911 11.45493 
1 1 1    4    2   12 o  306.399   9.4593  943.576   40.483  1009.49   90.782  890.526   73.065  315.745   14.376  297.052   12.298 18.69254 18.91860 
1 1 1    4    2   13 o  164.394   5.0862  268.197   11.602  296.848   26.898  246.465   20.403  171.988   7.8198  156.800   6.5061 15.18799 10.17242 
1 1 1    4    2   14 o   75.403   2.3975   55.726   2.4766   65.252   6.0503   49.125   4.1929   80.739   3.7468   70.067   2.9921 10.67159 4.794903 
1 1 1    4    2   15 o   24.974   1.2736   5.3989   0.3807   2.1799   0.5561   12.384   1.2067   14.762   1.8835   35.186   1.7148 -20.42429 2.547178 
1 1 1    4    2   16 o  220.779   6.8240  492.843   21.210  499.276   45.055  487.120   40.078  222.004   10.147  219.554   9.1270 2.449539 13.64806 
1 1 1    4    2   17 o   66.657   2.1204   43.614   1.9624   35.957   3.4200   53.924   4.6044   59.930   2.8533   73.383   3.1373 -13.45278 4.240722 
1 1 1    4    2   18 o   42.060   1.4567   16.968   0.8333   12.718   1.3735   23.523   2.1187   35.647   1.9266   48.473   2.1854 -12.82664 2.913411 
1 1 1    4    2   19 o   45.237   1.5390   20.454   0.9801   21.209   2.0965   19.791   1.8407   46.017   2.2779   44.458   2.0701 1.558693 3.078061 
1 1 1    4    2   20 o   45.394   1.5488   20.039   0.9674   15.637   1.6405   26.364   2.3578   39.505   2.0763   51.283   2.2988 -11.77882 3.097684 
1 1 1    4    2   21 f   29.181   1.2503   8.5034   0.5141   7.4961   0.9732   9.6315   1.0899   27.354   1.7788   31.007   1.7575 -3.653015 2.500615 
1 1 1    4    2   22 o   17.388   1.6661   3.0901   0.3775   4.7546   0.8508   1.7628   0.6784   21.774   1.9538   13.001   2.6993 8.773013 3.332164 
1 1 1    4    2   23 o   58.896   1.8454   34.606   1.5122   38.265   3.4700   31.781   2.6804   61.593   2.8169   56.200   2.3846 5.392189 3.690738 
1 1 1    4    2   24 o   41.434   1.4282   17.261   0.8367   16.916   1.6460   17.617   1.7016   41.015   2.0066   41.852   2.0329 -0.8377266 2.856447 
1 1 1    4    2   25 o   21.431   1.4395   4.7097   0.4223   3.2531   0.8230   6.2449   0.8675   17.945   2.2932   24.917   1.7408 -6.971581 2.879081 
1 1 1    4    2   26 o   21.574   1.2491   4.6907   0.3806   4.6934   0.7396   4.6879   0.7841   21.585   1.7132   21.562   1.8182 0.2274323E-01 2.498208 
1 1 1    4    2   27 o   19.459   1.6272   3.8731   0.4387   4.1318   0.8063   3.5645   0.9620   20.213   1.9946   18.705   2.5716 1.507648 3.254439 
1 1 1    4    2   28 o   7.3588   2.2743  -0.1191   0.4298   0.1557   0.6840  -0.5839   1.1567   7.0765   2.9385   7.6411   3.4720 -0.5645952 4.548521 
1 1 1    4    2   29 f   18.481   1.9742   3.6564   0.4824   3.2643   1.0955   3.9649   0.8619   17.311   3.2831   19.650   2.1933 -2.338173 3.948302 
1 1 1    4    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3  -30 o   15.535   4.8672   2.9362   1.6794   2.9362   1.6794  ?   ?    15.535   4.8672  ?   ?       ?      ? 
1 1 1    4    3  -29 o   9.3828   2.7577   0.4095   0.5460   0.8341   1.5237   0.1724   0.8508   11.029   4.4571   7.7363   3.2485 3.292984 5.515352 
1 1 1    4    3  -28 o   27.030   1.3540   7.4441   0.5158   8.1801   1.0343   6.7120   1.0288   28.387   1.8219   25.674   2.0036 2.713217 2.708025 
1 1 1    4    3  -27 o   25.792   1.4606   6.6673   0.5262   5.8890   0.9398   7.6574   1.1956   24.121   1.9481   27.464   2.1767 -3.343054 2.921147 
1 1 1    4    3  -26 o   28.795   1.2705   8.3593   0.5172   8.1356   1.0399   8.5805   1.0288   28.407   1.8303   29.182   1.7627 -0.7749310 2.541092 
1 1 1    4    3  -25 o   59.928   1.6390   36.113   1.3763   38.543   3.0418   34.105   2.5135   61.720   2.4642   58.136   2.1618 3.583511 3.278050 
1 1 1    4    3  -24 o   50.427   1.5701   25.584   1.1135   26.542   2.3968   24.752   2.0798   51.285   2.3367   49.568   2.0979 1.716480 3.140276 
1 1 1    4    3  -23 o   51.497   1.6470   26.686   1.1981   24.874   2.3634   28.550   2.4301   49.717   2.3768   53.277   2.2806 -3.560219 3.294024 
1 1 1    4    3  -22 o   7.9361   2.0560   0.4392   0.3182   0.8063   0.6228   0.0556   0.6506   9.1190   2.9753   6.7532   2.8385 2.365851 4.112063 
1 1 1    4    3  -21 o   75.839   2.4031   58.008   2.5697   57.961   5.3774   58.050   4.9214   75.781   3.5480   75.897   3.2422 -0.1158066 4.806238 
1 1 1    4    3  -20 o   16.106   1.5447   2.6622   0.3328   1.8407   0.6339   3.5701   0.7007   13.334   2.4700   18.879   1.8557 -5.544575 3.089401 
1 1 1    4    3  -19 o  148.324   4.6063  223.469   9.6514  207.489   18.813  240.304   19.819  142.857   6.5844  153.792   6.4435 -10.93565 9.212653 
1 1 1    4    3  -18 o  125.541   3.8731  156.937   6.8006  134.035   12.201  185.779   15.365  115.351   5.2885  135.731   5.6600 -20.38056 7.746226 
1 1 1    4    3  -17 f  121.683   3.7795  147.818   6.4228  158.603   14.425  139.162   11.578  125.618   5.7416  117.747   4.9164 7.870819 7.558916 
1 1 1    4    3  -16 o  169.923   5.4784  289.443   13.077  265.767   24.045  317.668   28.667  162.411   7.4026  177.436   8.0780 -15.02446 10.95688 
1 1 1    4    3  -15 o  133.654   4.3188  178.615   8.1244  166.077   15.131  193.153   17.545  128.629   5.8817  138.678   6.3257 -10.04907 8.637649 
1 1 1    4    3  -14 o  230.862   7.4529  525.484   23.678  446.342   40.294  638.255   57.417  210.460   9.5729  251.264   11.426 -40.80408 14.90582 
1 1 1    4    3  -13 o  117.962   3.6539  138.855   6.0380  145.930   13.313  132.984   11.050  120.687   5.5154  115.236   4.7943 5.450981 7.307888 
1 1 1    4    3  -12 o  363.150   12.475  1339.78   63.511  1381.62  138.734  1304.45  117.135  367.907   18.854  358.392   16.342 9.515747 24.95084 
1 1 1    4    3  -11 o  303.355   9.7557  930.927   41.844  916.212   82.407  946.107   85.010  300.947   13.691  305.763   13.901 -4.816193 19.51147 
1 1 1    4    3  -10 o  266.597   8.5658  715.764   32.219  680.095   61.254  755.345   67.971  259.667   11.795  273.527   12.425 -13.86035 17.13161 
1 1 1    4    3   -9 o  279.258   8.9835  788.255   35.456  809.564   72.865  768.058   69.061  282.889   12.879  275.626   12.528 7.262238 17.96697 
1 1 1    4    3   -8 o  263.800   10.687  705.935   39.282  659.180   70.184  765.366   89.214  254.428   13.793  273.171   16.329 -18.74365 21.37477 
1 1 1    4    3   -7 o  168.501   7.1070  287.201   16.872  323.534   34.522  252.471   32.999  179.004   9.6428  157.997   10.443 21.00720 14.21391 
1 1 1    4    3   -6 o  216.377   9.1550  475.241   27.872  553.234   58.924  405.235   52.890  233.273   12.630  199.481   13.257 33.79187 18.30998 
1 1 1    4    3   -5 o  240.590   9.8571  565.093   31.455  469.653   50.037  726.645   84.698  215.175   11.627  266.005   15.920 -50.83049 19.71420 
1 1 1    4    3   -4 o  248.128   9.9668  627.909   34.937  673.372   71.647  584.642   68.188  256.943   13.942  239.313   14.247 17.62973 19.93365 
1 1 1    4    3   -3 o  335.827   16.973  1172.34   76.969  1262.38  189.955  1111.01  129.403  343.921   27.616  327.733   19.742 16.18835 33.94701 
1 1 1    4    3   -2 o  242.988   9.7431  596.526   33.167  627.094   73.076  571.123   60.731  248.431   14.707  237.545   12.783 10.88622 19.48629 
1 1 1    4    3   -1 o  147.041   5.8462  216.806   12.079  223.232   26.075  211.259   22.505  149.027   8.7485  145.055   7.7574 3.972229 11.69243 
1 1 1    4    3    0 o  249.688   11.751  632.870   39.438  644.505   96.955  624.892   66.481  250.840   19.326  248.536   13.374 2.304764 23.50254 
1 1 1    4    3    1 o  228.092   8.6710  523.317   27.833  486.814   51.794  565.718   60.164  219.616   11.792  236.568   12.716 -16.95184 17.34205 
1 1 1    4    3    2 f  216.225   8.3324  436.153   23.206  639.689   68.021  330.758   35.223  251.217   13.538  181.233   9.7175 69.98393 16.66484 
1 1 1    4    3    3 o  250.394   10.116  631.146   35.101  701.621   81.768  578.135   61.504  262.084   15.600  238.704   12.883 23.38005 20.23151 
1 1 1    4    3    4 o  200.906   7.6622  407.273   21.693  383.042   40.795  434.792   46.328  194.620   10.481  207.191   11.180 -12.57123 15.32438 
1 1 1    4    3    5 o  191.722   8.5307  372.764   22.961  366.181   42.713  380.417   49.653  190.088   11.235  193.357   12.840 -3.268539 17.06140 
1 1 1    4    3    6 o  116.435   5.2491  116.383   6.8640   87.217   9.3590  196.617   25.747   93.268   5.0173  139.601   9.2216 -46.33368 10.49818 
1 1 1    4    3    7 o   74.541   3.1630   55.863   3.3180   60.069   6.4840   51.455   6.7954   77.433   4.1868   71.648   4.7422 5.785187 6.326006 
1 1 1    4    3    8 o  147.043   6.1538  214.789   12.631  268.086   28.633  172.722   22.600  163.130   8.7762  130.956   8.6287 32.17456 12.30755 
1 1 1    4    3    9 o  107.276   3.6580  115.424   5.5396  119.888   10.883  110.796   11.283  109.398   4.9739  105.154   5.3651 4.244957 7.315973 
1 1 1    4    3   10 f  241.524   8.1946  588.286   27.958  630.736   56.805  547.144   55.053  250.145   11.354  232.903   11.819 17.24208 16.38925 
1 1 1    4    3   11 o  213.630   6.8706  449.080   20.231  541.200   48.747  383.726   34.583  231.844   10.513  195.416   8.8487 36.42874 13.74116 
1 1 1    4    3   12 o  170.344   5.4597  289.843   13.082  314.553   28.383  268.715   24.268  177.025   8.0166  163.663   7.4140 13.36201 10.91940 
1 1 1    4    3   13 o  215.121   6.5742  458.717   19.740  388.703   35.095  548.724   45.116  196.670   8.9223  233.573   9.6578 -36.90300 13.14839 
1 1 1    4    3   14 o  315.171   10.192  1010.62   45.424  1005.17   90.371  1016.14   91.333  314.330   14.375  316.011   14.451 -1.681549 20.38308 
1 1 1    4    3   15 o   97.613   3.0283   95.493   4.1771   90.031   8.2635  101.075   8.4470   94.787   4.3590  100.440   4.2050 -5.652740 6.056656 
1 1 1    4    3   16 f  148.710   4.5852  222.581   9.6276  217.254   19.719  227.664   18.813  146.940   6.7099  150.480   6.2508 -3.540604 9.170370 
1 1 1    4    3   17 f   75.736   2.4320   55.858   2.5057   67.999   6.2894   47.818   4.1651   82.369   3.8178   69.102   3.0137 13.26640 4.863999 
1 1 1    4    3   18 o   90.543   2.8589   80.871   3.5578   93.257   8.5805   72.097   6.0781   96.319   4.4542   84.767   3.5852 11.55171 5.717812 
1 1 1    4    3   19 o   89.663   2.7960   80.606   3.5344   72.681   6.6787   89.514   7.5072   85.001   3.9286   94.325   3.9795 -9.323654 5.591955 
1 1 1    4    3   20 o   20.914   1.3220   4.2818   0.3768   2.7582   0.6506   6.3784   0.8953   16.592   1.9606   25.236   1.7739 -8.643717 2.644008 
1 1 1    4    3   21 o   72.375   2.2974   52.569   2.3423   46.790   4.3987   59.152   5.0104   68.141   3.2276   76.608   3.2701 -8.466812 4.594709 
1 1 1    4    3   22 o   54.324   1.8060   29.017   1.3481   34.606   3.2754   25.108   2.2911   58.644   2.7926   50.003   2.2910 8.641506 3.612070 
1 1 1    4    3   23 o   7.4968   2.0408   0.3605   0.3022   0.2169   0.5450   0.5394   0.6784   6.6946   2.6820   8.2989   3.0766 -1.604330 4.081517 
1 1 1    4    3   24 o   29.006   1.2947   8.4606   0.5310   8.4304   1.0510   8.4915   1.0733   28.955   1.8149   29.057   1.8468 -0.1020260 2.589306 
1 1 1    4    3   25 f   11.806   2.3433   1.4375   0.4376   2.0965   0.8230   0.6896   0.9342   14.092   3.0086   9.5209   3.5935 4.571043 4.686656 
1 1 1    4    3   26 o   16.316   2.0616   2.7859   0.4583   3.0307   0.8619   2.5080   0.9787   17.278   2.4943   15.353   3.2831 1.925301 4.123141 
1 1 1    4    3   27 o   28.415   1.5899   8.3802   0.6151   9.6204   1.1289   6.8955   1.3513   30.851   1.8295   25.979   2.6008 4.872730 3.179836 
1 1 1    4    3   28 o   30.761   1.3667   9.6479   0.5912   10.082   1.1344   9.1755   1.2345   31.520   1.7995   30.003   2.0573 1.517281 2.733310 
1 1 1    4    3   29 o   21.619   2.3460   4.9317   0.7039   4.6100   1.2456   5.3496   1.6182   20.942   2.9741   22.296   3.6290 -1.353703 4.691997 
1 1 1    4    3   30 f   10.811   4.1095   1.1011   1.2290   1.1011   1.2290  ?   ?    10.811   4.1095  ?   ?       ?      ? 
1 1 1    4    3   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4    0 o  299.422   18.552  923.643   76.468  970.464  178.806  888.657  133.607  304.703   29.341  294.142   22.711 10.56128 37.10386 
1 1 1    4    4    1 o  254.592   9.7714  658.455   35.005  712.543   75.734  611.968   65.091  264.079   14.339  245.105   13.278 18.97388 19.54283 
1 1 1    4    4    2 o  273.299   11.114  760.240   42.264  829.517   96.599  706.354   75.139  283.668   17.027  262.930   14.289 20.73776 22.22788 
1 1 1    4    4    3 f   46.144   1.8939   13.474   0.7368   7.9354   0.8842   41.167   4.4209   28.166   1.5696   64.122   3.4473 -35.95541 3.787807 
1 1 1    4    4    4 o  208.622   8.3468  441.879   24.594  454.133   48.324  429.181   50.082  211.666   11.415  205.577   12.181 6.088547 16.69364 
1 1 1    4    4    5 f   62.572   2.5505   37.915   2.1510   32.276   3.5145   46.812   5.5442   56.783   3.0947   68.361   4.0551 -11.57730 5.101093 
1 1 1    4    4    6 o  168.613   7.1085  279.410   15.712  253.272   25.013  323.568   42.257  158.636   7.8838  178.591   11.831 -19.95497 14.21697 
1 1 1    4    4    7 o  163.317   6.9897  267.566   15.736  257.571   27.538  280.893   36.719  159.952   8.6081  166.682   11.015 -6.729767 13.97930 
1 1 1    4    4    8 o  321.590   10.491  1052.45   47.521  1157.91   94.958  946.802   95.125  338.005   14.047  305.174   15.585 32.83118 20.98138 
1 1 1    4    4    9 o  261.538   8.5426  661.706   28.678  581.822   44.304  808.319   81.312  240.577   9.2078  282.498   14.392 -41.92085 17.08510 
1 1 1    4    4   10 o  163.433   5.5185  253.781   12.082  357.945   32.220  191.290   19.330  188.768   8.5343  138.098   6.9986 50.67003 11.03695 
1 1 1    4    4   11 o   80.190   2.6242   62.923   2.9014   53.429   4.9603   76.301   6.9901   73.071   3.3942   87.309   4.0030 -14.23888 5.248338 
1 1 1    4    4   12 o   49.343   1.6874   24.351   1.1773   23.728   2.3245   24.991   2.3856   48.704   2.3863   49.982   2.3865 -1.278706 3.374892 
1 1 1    4    4   13 o  127.391   4.1145  162.689   7.4121  161.072   14.692  164.336   14.959  126.753   5.7955  128.028   5.8420 -1.275314 8.229038 
1 1 1    4    4   14 o  396.361   19.477  1692.93  108.045  1628.23  231.179  1749.70  202.851  386.780   29.885  405.941   24.985 -19.16110 38.95353 
1 1 1    4    4   15 o  259.546   8.7286  671.207   30.369  773.863   77.892  605.606   49.776  274.634   14.181  244.457   10.181 30.17726 17.45712 
1 1 1    4    4   16 o  110.529   3.4269  122.614   5.3442  121.295   11.083  123.842   10.321  109.940   5.0404  111.118   4.6442 -1.177803 6.853817 
1 1 1    4    4   17 o   44.569   1.5904   19.171   0.9651   24.985   2.4412   15.370   1.5960   49.952   2.4436   39.187   2.0364 10.76482 3.180895 
1 1 1    4    4   18 o  201.779   6.2871  416.783   17.927  393.824   35.501  440.202   36.213  196.080   9.0527  207.479   8.7269 -11.39842 12.57413 
1 1 1    4    4   19 o   55.606   1.8563   28.801   1.3339   41.218   3.8704   22.271   2.0353   64.069   3.0205   47.143   2.1586 16.92564 3.712581 
1 1 1    4    4   20 o   53.722   1.7696   28.630   1.3307   24.507   2.3968   33.777   2.9918   49.428   2.4245   58.016   2.5784 -8.588337 3.539265 
1 1 1    4    4   21 o   59.829   1.9595   35.289   1.6105   41.401   3.9038   30.997   2.7415   64.114   3.0444   55.544   2.4679 8.570374 3.919027 
1 1 1    4    4   22 o   49.041   1.6695   23.838   1.1388   20.831   2.0019   27.805   2.6414   45.526   2.1987   52.556   2.5130 -7.030132 3.339067 
1 1 1    4    4   23 o   37.069   1.4303   13.589   0.7377   11.622   1.2957   16.188   1.7128   34.016   1.9045   40.122   2.1344 -6.106186 2.860618 
1 1 1    4    4   24 o   25.614   1.2189   6.5996   0.4406   6.0058   0.8675   7.2125   0.8953   24.438   1.7749   26.790   1.6710 -2.351336 2.437724 
1 1 1    4    4   25 o   16.321   1.6306   2.6946   0.3748   2.3411   0.7229   3.0752   0.7785   15.204   2.3775   17.438   2.2323 -2.234284 3.261207 
1 1 1    4    4   26 o   20.219   1.7597   3.9392   0.4783   6.1393   1.2401   2.5580   0.7785   24.571   2.5235   15.868   2.4532 8.703151 3.519411 
1 1 1    4    4   27 o   22.706   1.5862   5.3372   0.4911   7.2959   1.0288   3.5479   0.9398   26.813   1.9184   18.598   2.5265 8.214718 3.172324 
1 1 1    4    4   28 o   8.5704   2.4731   0.3842   0.4711   0.4226   0.8731   0.3392   1.0232   8.4223   3.3861   8.7186   3.6055 -0.2963705 4.946296 
1 1 1    4    4   29 o   11.957   3.7068   0.4523   0.9653  -0.2224   1.3902   1.9852   3.1586   8.8443   3.9247   15.070   6.2896 -6.225345 7.413642 
1 1 1    4    4   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0  -29 o   7.4395   3.7886   0.8508   0.7007   0.8508   0.7007   0.8508   0.7007   7.4395   3.7886   7.4395   3.7886 -0.000000 0.000000 
1 1 1    5    0  -28 o   24.729   2.0045   6.2838   0.9787   6.2838   0.9787   6.2838   0.9787   24.729   2.0045   24.729   2.0045 -0.000000 0.000000 
1 1 1    5    0  -27 o   16.204   2.6027   2.8027   0.7897   2.8027   0.7897   2.8027   0.7897   16.204   2.6027   16.204   2.6027 -0.000000 0.000000 
1 1 1    5    0  -26 o   11.319   3.3897   1.5960   0.6673   1.5960   0.6673   1.5960   0.6673   11.319   3.3897   11.319   3.3897 -0.000000 0.000000 
1 1 1    5    0  -25 o   40.638   1.7587   16.655   1.4236   16.655   1.4236   16.655   1.4236   40.638   1.7587   40.638   1.7587 -0.000000 0.000000 
1 1 1    5    0  -24 f   65.410   2.6148   43.181   3.4088   43.181   3.4088   43.181   3.4088   65.410   2.6148   65.410   2.6148 -0.000000 0.000000 
1 1 1    5    0  -23 o   53.446   2.3298   28.811   2.4802   28.811   2.4802   28.811   2.4802   53.446   2.3298   53.446   2.3298 -0.000000 0.000000 
1 1 1    5    0  -22 o   11.088   3.3682   1.5293   0.6506   1.5293   0.6506   1.5293   0.6506   11.088   3.3682   11.088   3.3682 -0.000000 0.000000 
1 1 1    5    0  -21 o   21.563   1.7905   4.7490   0.7618   4.7490   0.7618   4.7490   0.7618   21.563   1.7905   21.563   1.7905 -0.000000 0.000000 
1 1 1    5    0  -20 o  133.079   5.6274  179.312   14.920  179.312   14.920  179.312   14.920  133.079   5.6274  133.079   5.6274 -0.000000 0.000000 
1 1 1    5    0  -19 o   72.941   3.4511   53.652   5.0104   53.652   5.0104   53.652   5.0104   72.941   3.4511   72.941   3.4511 -0.000000 0.000000 
1 1 1    5    0  -18 o   96.135   4.4866   93.212   8.5861   93.212   8.5861   93.212   8.5861   96.135   4.4866   96.135   4.4866 -0.000000 0.000000 
1 1 1    5    0  -17 o  203.511   9.3367  419.249   37.831  419.249   37.831  419.249   37.831  203.511   9.3367  203.511   9.3367 -0.000000 0.000000 
1 1 1    5    0  -16 o  239.996   11.002  583.780   52.573  583.780   52.573  583.780   52.573  239.996   11.002  239.996   11.002 -0.000000 0.000000 
1 1 1    5    0  -15 o   82.616   3.8547   68.744   6.3394   68.744   6.3394   68.744   6.3394   82.616   3.8547   82.616   3.8547 -0.000000 0.000000 
1 1 1    5    0  -14 o  188.229   8.5972  357.372   32.220  357.372   32.220  357.372   32.220  188.229   8.5972  188.229   8.5972 -0.000000 0.000000 
1 1 1    5    0  -13 o  305.539   13.958  944.594   84.910  944.594   84.910  944.594   84.910  305.539   13.958  305.539   13.958 -0.000000 0.000000 
1 1 1    5    0  -12 o   85.743   3.9942   74.033   6.8177   74.033   6.8177   74.033   6.8177   85.743   3.9942   85.743   3.9942 -0.000000 0.000000 
1 1 1    5    0  -11 o  224.023   10.234  506.616   45.650  506.616   45.650  506.616   45.650  224.023   10.234  224.023   10.234 -0.000000 0.000000 
1 1 1    5    0  -10 o   71.775   3.3982   51.883   4.8547   51.883   4.8547   51.883   4.8547   71.775   3.3982   71.775   3.3982 -0.000000 0.000000 
1 1 1    5    0   -9 o  288.578   17.386  854.180   99.591  854.180   99.591  854.180   99.591  288.578   17.386  288.578   17.386 -0.000000 0.000000 
1 1 1    5    0   -8 o  130.572   7.8026  172.844   20.225  172.844   20.225  172.844   20.225  130.572   7.8026  130.572   7.8026 -0.000000 0.000000 
1 1 1    5    0   -7 o  325.051   19.676  1089.39  126.945  1089.39  126.945  1089.39  126.945  325.051   19.676  325.051   19.676 -0.000000 0.000000 
1 1 1    5    0   -6 o  338.903   18.615  1179.03  125.371  1179.03  125.371  1179.03  125.371  338.903   18.615  338.903   18.615 -0.000000 0.000000 
1 1 1    5    0   -5 o  175.124   9.5058  310.433   33.087  310.433   33.087  310.433   33.087  175.124   9.5058  175.124   9.5058 -0.000000 0.000000 
1 1 1    5    0   -4 o  439.767   75.811  2353.12  612.569  2353.12  612.569  2353.12  612.569  439.767   75.811  439.767   75.811 -0.000000 0.000000 
1 1 1    5    0   -3 o  153.969   8.3386  239.592   25.519  239.592   25.519  239.592   25.519  153.969   8.3386  153.969   8.3386 -0.000000 0.000000 
1 1 1    5    0   -2 o   32.111   2.2208   10.460   1.4125   10.460   1.4125   10.460   1.4125   32.111   2.2208   32.111   2.2208 -0.000000 0.000000 
1 1 1    5    0   -1 o  185.969   11.080  350.822   40.906  350.822   40.906  350.822   40.906  185.969   11.080  185.969   11.080 -0.000000 0.000000 
1 1 1    5    0    0 o  295.523   19.933  896.125  116.724  896.125  116.724  896.125  116.724  295.523   19.933  295.523   19.933 -0.000000 0.000000 
1 1 1    5    0    1 o   81.025   4.8541   66.403   7.8075   66.403   7.8075   66.403   7.8075   81.025   4.8541   81.025   4.8541 -0.000000 0.000000 
1 1 1    5    0    2 o  327.986   25.909  1116.34  167.873  1116.34  167.873  1116.34  167.873  327.986   25.909  327.986   25.909 -0.000000 0.000000 
1 1 1    5    0    3 o  339.146   22.893  1182.15  153.843  1182.15  153.843  1182.15  153.843  339.146   22.893  339.146   22.893 -0.000000 0.000000 
1 1 1    5    0    4 o  225.937   13.479  518.578   60.458  518.578   60.458  518.578   60.458  225.937   13.479  225.937   13.479 -0.000000 0.000000 
1 1 1    5    0    5 o   89.949   4.9023   81.701   8.7640   81.701   8.7640   81.701   8.7640   89.949   4.9023   89.949   4.9023 -0.000000 0.000000 
1 1 1    5    0    6 o  223.272   12.160  506.655   53.963  506.655   53.963  506.655   53.963  223.272   12.160  223.272   12.160 -0.000000 0.000000 
1 1 1    5    0    7 o   85.581   5.1293   74.127   8.7140   74.127   8.7140   74.127   8.7140   85.581   5.1293   85.581   5.1293 -0.000000 0.000000 
1 1 1    5    0    8 o   52.458   3.2212   27.844   3.3532   27.844   3.3532   27.844   3.3532   52.458   3.2212   52.458   3.2212 -0.000000 0.000000 
1 1 1    5    0    9 o   46.554   2.8959   21.932   2.6748   21.932   2.6748   21.932   2.6748   46.554   2.8959   46.554   2.8959 -0.000000 0.000000 
1 1 1    5    0   10 o  461.421   21.236  2176.63  195.083  2176.63  195.083  2176.63  195.083  461.421   21.236  461.421   21.236 -0.000000 0.000000 
1 1 1    5    0   11 o   36.370   1.8293   13.330   1.3235   13.330   1.3235   13.330   1.3235   36.370   1.8293   36.370   1.8293 -0.000000 0.000000 
1 1 1    5    0   12 o  100.669   4.6951  102.071   9.4091  102.071   9.4091  102.071   9.4091  100.669   4.6951  100.669   4.6951 -0.000000 0.000000 
1 1 1    5    0   13 o  474.136   28.646  2325.23  269.582  2325.23  269.582  2325.23  269.582  474.136   28.646  474.136   28.646 -0.000000 0.000000 
1 1 1    5    0   14 o   73.375   3.4610   54.219   5.0549   54.219   5.0549   54.219   5.0549   73.375   3.4610   73.375   3.4610 -0.000000 0.000000 
1 1 1    5    0   15 o   63.078   2.9897   40.072   3.7536   40.072   3.7536   40.072   3.7536   63.078   2.9897   63.078   2.9897 -0.000000 0.000000 
1 1 1    5    0   16 f  169.270   7.0785  288.884   23.873  288.884   23.873  288.884   23.873  169.270   7.0785  169.270   7.0785 -0.000000 0.000000 
1 1 1    5    0   17 o   86.617   3.7257   75.512   6.4284   75.512   6.4284   75.512   6.4284   86.617   3.7257   86.617   3.7257 -0.000000 0.000000 
1 1 1    5    0   18 o   22.938   1.7036   5.3496   0.7730   5.3496   0.7730   5.3496   0.7730   22.938   1.7036   22.938   1.7036 -0.000000 0.000000 
1 1 1    5    0   19 o  116.379   4.9095  136.632   11.383  136.632   11.383  136.632   11.383  116.379   4.9095  116.379   4.9095 -0.000000 0.000000 
1 1 1    5    0   20 o   45.141   2.1477   20.536   1.9296   20.536   1.9296   20.536   1.9296   45.141   2.1477   45.141   2.1477 -0.000000 0.000000 
1 1 1    5    0   21 o   29.188   1.7662   8.6194   1.0232   8.6194   1.0232   8.6194   1.0232   29.188   1.7662   29.188   1.7662 -0.000000 0.000000 
1 1 1    5    0   22 o   87.400   3.7497   77.213   6.5285   77.213   6.5285   77.213   6.5285   87.400   3.7497   87.400   3.7497 -0.000000 0.000000 
1 1 1    5    0   23 f   5.3635   3.2610   0.2836   0.6395   0.2836   0.6395   0.2836   0.6395   5.3635   3.2610   5.3635   3.2610 -0.000000 0.000000 
1 1 1    5    0   24 o   85.340   3.2850   73.665   5.5887   73.665   5.5887   73.665   5.5887   85.340   3.2850   85.340   3.2850 -0.000000 0.000000 
1 1 1    5    0   25 o   17.293   2.2472   3.1530   0.7563   3.1530   0.7563   3.1530   0.7563   17.293   2.2472   17.293   2.2472 -0.000000 0.000000 
1 1 1    5    0   26 o   19.641   2.1396   4.0150   0.8230   4.0150   0.8230   4.0150   0.8230   19.641   2.1396   19.641   2.1396 -0.000000 0.000000 
1 1 1    5    0   27 o   20.565   2.3654   4.4265   0.9509   4.4265   0.9509   4.4265   0.9509   20.565   2.3654   20.565   2.3654 -0.000000 0.000000 
1 1 1    5    0   28 o   12.565   5.6157   2.3968   1.4903   2.3968   1.4903   2.3968   1.4903   12.565   5.6157   12.565   5.6157 -0.000000 0.000000 
1 1 1    5    0   29 o   6.6780   4.3925  -0.0111   1.4292  -0.0111   1.4292  -0.0111   1.4292   6.6780   4.3925   6.6780   4.3925 -0.000000 0.000000 
1 1 1    5    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1  -30 o   13.566   3.2967   2.0338   0.7763   1.3680   1.4736   2.7749   1.6405   11.869   4.5033   15.264   4.8160 -3.394858 6.593438 
1 1 1    5    1  -29 o   23.035   2.1584   5.3474   0.6489   6.7232   1.7906   4.5655   1.0176   25.046   3.5746   21.024   2.4202 4.022020 4.316859 
1 1 1    5    1  -28 o   31.477   1.2619   10.092   0.5541   12.429   1.1455   7.9021   1.0733   35.059   1.6338   27.895   1.9237 7.163631 2.523871 
1 1 1    5    1  -27 o   8.0705   2.2286   0.4174   0.3695   0.3114   0.7618   0.5172   0.7174   7.8533   3.1608   8.2876   3.1427 -0.4343114 4.457258 
1 1 1    5    1  -26 o   55.983   1.5456   31.622   1.2201   28.244   2.3189   35.373   2.5747   52.833   2.1945   59.132   2.1771 -6.298584 3.091228 
1 1 1    5    1  -25 o   15.226   1.7229   2.3938   0.3569   1.8518   0.6896   2.9751   0.7396   13.282   2.6897   17.170   2.1537 -3.888129 3.445750 
1 1 1    5    1  -24 o   14.179   1.8989   2.1281   0.3669   1.2901   0.7229   2.9918   0.7452   11.122   3.1227   17.237   2.1615 -6.115302 3.797819 
1 1 1    5    1  -23 o   60.059   1.9479   36.203   1.6457   33.555   3.0529   39.299   3.5701   57.707   2.6452   62.411   2.8602 -4.704601 3.895858 
1 1 1    5    1  -22 o   16.273   1.7143   2.9022   0.3715   0.3281   0.6562   6.2616   0.8564   7.5502   2.9699   24.996   1.7130 -17.44562 3.428564 
1 1 1    5    1  -21 o   93.821   2.9482   88.030   3.8744   75.662   7.0012  103.355   8.6750   86.549   4.0446  101.093   4.2906 -14.54349 5.896486 
1 1 1    5    1  -20 o  184.423   6.1006  351.349   15.871  371.597   33.549  333.171   30.118  189.281   8.8622  179.564   8.3864 9.716797 12.20126 
1 1 1    5    1  -19 o  143.028   4.6469  207.522   9.3993  207.222   18.763  207.823   18.835  142.926   6.5637  143.129   6.5797 -0.2020111 9.293790 
1 1 1    5    1  -18 o   99.588   3.2661   95.858   4.3980   77.781   7.1847  124.387   11.339   88.010   4.0818  111.167   5.0999 -23.15707 6.532201 
1 1 1    5    1  -17 o  221.801   7.1808  497.967   22.462  527.514   47.596  471.560   42.535  227.926   10.441  215.676   9.8610 12.24994 14.36156 
1 1 1    5    1  -16 o  284.953   10.422  834.166   41.937  801.073   80.589  870.073   87.440  279.232   14.430  290.674   15.041 -11.44260 20.84387 
1 1 1    5    1  -15 o   65.781   2.2066   42.918   2.0324   48.513   4.5544   38.409   3.6702   69.615   3.2711   61.948   2.9623 7.666409 4.413130 
1 1 1    5    1  -14 f  261.398   8.4028  690.024   31.040  710.630   63.917  670.569   60.347  265.151   12.053  257.645   11.711 7.505341 16.80561 
1 1 1    5    1  -13 o  137.949   4.4281  190.185   8.6103  178.817   16.221  203.046   18.351  133.578   6.0718  142.321   6.4471 -8.742676 8.856159 
1 1 1    5    1  -12 o  136.740   4.4103  186.990   8.5064  198.030   17.995  177.093   16.132  140.551   6.4017  132.930   6.0680 7.620880 8.820501 
1 1 1    5    1  -11 o  198.213   6.3635  393.925   17.788  417.386   37.709  372.976   33.671  203.758   9.2533  192.668   8.7382 11.08929 12.72710 
1 1 1    5    1  -10 o  296.314   9.1429  881.901   37.825  829.695   68.121  947.080   85.049  286.759   11.878  305.870   13.903 -19.11090 18.28577 
1 1 1    5    1   -9 o  147.484   6.1530  217.114   12.710  242.706   28.394  196.373   23.011  155.238   9.1453  139.730   8.2341 15.50818 12.30599 
1 1 1    5    1   -8 o  131.002   5.4676  170.576   9.9850  195.527   22.889  151.268   17.712  139.345   8.2130  122.660   7.2198 16.68458 10.93519 
1 1 1    5    1   -7 o  132.262   5.6036  158.957   9.3059  247.461   28.906  116.935   13.724  156.614   9.2283  107.909   6.3592 48.70529 11.20720 
1 1 1    5    1   -6 o  124.354   4.7209  155.352   8.3012  153.543   16.399  157.207   16.811  123.624   6.6327  125.083   6.7198 -1.458908 9.441817 
1 1 1    5    1   -5 o  178.329   6.7825  320.929   17.103  316.733   33.766  325.236   34.656  177.159   9.5299  179.499   9.6534 -2.340836 13.56490 
1 1 1    5    1   -4 o   86.660   3.2999   74.317   3.9876   65.886   7.0791   85.193   9.1310   81.109   4.3639   92.211   4.9512 -11.10177 6.599853 
1 1 1    5    1   -3 o  229.227   8.7083  530.357   28.223  521.303   55.498  539.726   57.428  227.255   12.210  231.199   12.420 -3.943680 17.41667 
1 1 1    5    1   -2 o  352.476   21.588  1259.03   96.001  1503.41  276.745  1129.22  146.992  373.496   37.048  331.457   22.174 42.03882 43.17656 
1 1 1    5    1   -1 o  327.105   18.051  1096.39   82.418  1247.63  187.575  977.865  147.014  346.294   27.083  307.915   23.873 38.37915 36.10262 
1 1 1    5    1    0 o  286.256   13.460  831.112   54.133  764.910   99.657  909.833  118.503  274.092   18.179  298.419   19.855 -24.32706 26.92063 
1 1 1    5    1    1 o  160.121   6.0985  247.520   13.191  319.853   34.077  201.839   21.521  178.397   9.5510  141.846   7.5860 36.55133 12.19707 
1 1 1    5    1    2 o  267.808   12.567  725.690   47.261  665.798   86.761  797.347  103.806  255.957   16.948  279.659   18.559 -23.70190 25.13358 
1 1 1    5    1    3 o  294.635   13.526  825.245   50.745  1156.60  150.573  656.806   76.540  334.796   22.487  254.475   15.039 80.32076 27.05268 
1 1 1    5    1    4 o  335.893   15.465  1133.67   69.703  973.417  113.421  1389.16  180.835  307.879   18.420  363.907   24.846 -56.02792 30.92941 
1 1 1    5    1    5 o  225.563   9.0338  517.318   28.795  545.365   58.067  489.728   57.122  231.699   12.531  219.427   13.016 12.27193 18.06763 
1 1 1    5    1    6 o  144.991   5.7681  211.096   11.795  233.570   24.935  190.923   22.383  152.290   8.1868  137.693   8.1277 14.59618 11.53617 
1 1 1    5    1    7 o   60.201   2.4639   34.671   1.9703   28.683   3.1364   44.788   5.2996   53.533   2.9294   66.869   3.9627 -13.33604 4.927871 
1 1 1    5    1    8 o  128.968   5.3786  167.228   9.8032  172.038   20.169  162.679   19.074  130.761   7.7124  127.175   7.4991 3.585220 10.75716 
1 1 1    5    1    9 o  123.201   5.1797  144.181   8.4575  113.498   13.346  197.262   23.089  106.357   6.2742  140.045   8.2434 -33.68797 10.35950 
1 1 1    5    1   10 o  155.159   4.9811  241.488   10.929  243.540   22.071  239.475   21.649  155.809   7.0828  154.509   7.0056 1.300491 9.962186 
1 1 1    5    1   11 o  189.925   6.0901  362.237   16.350  353.925   31.964  370.941   33.471  187.706   8.5144  192.145   8.7099 -4.439346 12.18022 
1 1 1    5    1   12 o  380.115   13.176  1454.92   69.015  1325.75  119.148  1632.74  164.025  361.177   16.494  399.054   20.552 -37.87729 26.35223 
1 1 1    5    1   13 o  200.385   6.4291  403.337   18.211  394.403   35.634  412.676   37.247  198.126   8.9928  202.643   9.1903 -4.516510 12.85820 
1 1 1    5    1   14 o  141.517   4.5569  199.434   9.0438  181.419   16.477  221.352   20.047  134.505   6.1251  148.528   6.7486 -14.02345 9.113709 
1 1 1    5    1   15 f  100.811   3.3072   96.551   4.4341  131.154   11.995   76.257   7.0346  114.367   5.2441   87.255   4.0310 27.11179 6.614336 
1 1 1    5    1   16 o  174.827   5.3725  306.573   13.229  273.664   24.768  344.299   28.394  164.817   7.5139  184.837   7.6809 -20.01997 10.74496 
1 1 1    5    1   17 o   43.000   1.4575   18.232   0.8748   15.103   1.5571   22.244   1.9964   38.852   2.0038   47.148   2.1171 -8.296127 2.915049 
1 1 1    5    1   18 o  127.624   3.9419  163.726   7.0968  148.382   13.507  180.713   14.953  121.341   5.5659  133.907   5.5835 -12.56543 7.883805 
1 1 1    5    1   19 o   27.010   1.2398   6.7596   0.4417   10.749   1.2290   4.5210   0.6896   32.767   1.8753   21.253   1.6222 11.51344 2.479602 
1 1 1    5    1   20 o   29.516   1.2823   8.5064   0.5218   6.1782   0.9009   11.711   1.2401   24.837   1.8136   34.195   1.8132 -9.358549 2.564561 
1 1 1    5    1   21 o   58.683   1.9167   33.669   1.5504   27.093   2.6414   43.014   3.7536   51.948   2.5424   65.419   2.8689 -13.47185 3.833324 
1 1 1    5    1   22 o  155.772   4.9392  251.633   10.867  244.275   22.088  258.761   21.393  153.357   7.2015  158.187   6.7619 -4.830597 9.878496 
1 1 1    5    1   23 o   69.175   2.1272   47.577   2.0515   39.761   3.6313   57.728   4.7157   62.770   2.8925   75.579   3.1197 -12.80861 4.254305 
1 1 1    5    1   24 o   33.912   1.2308   11.467   0.5864   13.263   1.2846   9.9596   1.0788   36.334   1.7677   31.490   1.7129 4.843563 2.461521 
1 1 1    5    1   25 o   31.546   1.1525   9.9767   0.5129   10.783   1.0844   9.2534   0.9732   32.749   1.6556   30.343   1.6036 2.406017 2.304918 
1 1 1    5    1   26 o   16.770   1.8527   3.0566   0.4004   4.3709   0.7952   1.7239   0.8063   20.814   1.9103   12.726   3.1750 8.087875 3.705393 
1 1 1    5    1   27 o   10.189   2.4289   1.0065   0.4151   1.1233   0.7507   0.8619   0.9287   10.443   3.2506   9.9344   3.6100 0.5085249 4.857837 
1 1 1    5    1   28 o   13.453   2.2983   1.9828   0.4679   2.8249   0.8397   0.9231   1.0566   16.586   2.5313   10.320   3.8367 6.266210 4.596529 
1 1 1    5    1   29 o   18.173   2.1161   3.3854   0.5167   2.6081   0.8619   4.5488   1.2901   15.574   2.8754   20.773   3.1053 -5.199522 4.232105 
1 1 1    5    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2  -30 o   10.880   3.0363   0.9656   0.7011   1.5571   1.4570   0.4171   1.3513   12.133   4.5065   9.6263   4.0705 2.506441 6.072655 
1 1 1    5    2  -29 o   8.2944   2.6302  -0.5283   0.6570  -1.3958   1.5404   0.1168   1.1455   7.9325   3.7322   8.6563   3.7070 -0.7237983 5.260350 
1 1 1    5    2  -28 o   10.571   2.4731   1.1381   0.4301   1.0010   0.9787   1.2456   0.7674   10.326   3.7105   10.815   3.2707 -0.4886389 4.946261 
1 1 1    5    2  -27 o   30.791   1.2357   9.5790   0.5380   9.6982   1.0733   9.4591   1.0788   30.986   1.7318   30.596   1.7630 0.3899212 2.471302 
1 1 1    5    2  -26 o   15.340   1.7778   2.4618   0.3684   1.8295   0.7285   3.1086   0.7452   13.146   2.8508   17.534   2.1250 -4.387232 3.555659 
1 1 1    5    2  -25 o   16.943   1.6726   2.9905   0.3705   1.7684   0.6896   4.4098   0.8008   12.962   2.7440   20.925   1.9134 -7.963429 3.345286 
1 1 1    5    2  -24 o   33.789   1.2551   11.484   0.5992   10.810   1.1900   12.167   1.2067   32.787   1.8148   34.792   1.7342 -2.005291 2.510169 
1 1 1    5    2  -23 o   39.028   1.4380   14.593   0.7587   20.297   1.9686   11.016   1.2345   44.931   2.1907   33.126   1.8634 11.80508 2.875988 
1 1 1    5    2  -22 o   96.446   3.1739   94.565   4.3280   92.867   8.5138   96.321   8.8029   95.578   4.4538   97.314   4.5230 -1.735992 6.347753 
1 1 1    5    2  -21 o   87.757   2.8968   78.008   3.5951   77.808   7.1791   78.209   7.2014   87.644   4.0956   87.869   4.0978 -0.2246094 5.793627 
1 1 1    5    2  -20 o   49.655   1.7644   22.610   1.1287   34.945   3.3310   16.288   1.7072   58.997   2.8230   40.313   2.1174 18.68375 3.528865 
1 1 1    5    2  -19 o  147.511   4.8166  221.583   10.044  226.218   20.503  217.132   19.691  148.996   6.8804  146.027   6.7423 2.968887 9.633240 
1 1 1    5    2  -18 f   73.508   2.4598   51.948   2.4380   68.333   6.3450   41.724   3.9594   82.503   3.8453   64.514   3.0686 17.98918 4.919648 
1 1 1    5    2  -17 o   24.994   1.2193   6.1835   0.4264   7.6129   0.9509   5.0215   0.7730   27.585   1.7236   22.403   1.7251 5.181513 2.438630 
1 1 1    5    2  -16 o  221.429   7.1476  497.209   22.381  492.447   44.343  502.062   45.188  220.373   10.061  222.485   10.155 -2.111938 14.29515 
1 1 1    5    2  -15 o  204.249   6.5742  420.905   18.972  434.742   39.199  407.927   36.769  207.467   9.4470  201.030   9.1451 6.437363 13.14833 
1 1 1    5    2  -14 o  152.862   4.7301  232.314   10.043  255.452   23.167  214.607   17.728  159.463   7.2640  146.261   6.0605 13.20178 9.460184 
1 1 1    5    2  -13 o  345.221   10.695  1200.52   51.466  1299.36  116.668  1122.51   92.089  357.435   16.320  333.008   13.827 24.42627 21.38995 
1 1 1    5    2  -12 o  265.923   8.5566  701.979   31.589  821.009   73.855  613.019   55.198  285.148   12.950  246.698   11.187 38.45033 17.11325 
1 1 1    5    2  -11 o  182.869   5.9050  321.526   14.515  421.951   38.064  259.628   23.462  204.871   9.2899  160.867   7.2922 44.00420 11.81010 
1 1 1    5    2  -10 o  368.015   11.372  1375.88   58.980  1371.21  112.453  1381.04  124.036  367.636   15.294  368.394   16.835 -0.7577209 22.74457 
1 1 1    5    2   -9 o  167.092   5.7128  277.570   13.226  304.989   30.763  256.892   23.200  174.186   8.8305  159.998   7.2502 14.18813 11.42553 
1 1 1    5    2   -8 o  389.247   16.054  1587.35   88.244  1626.99  173.000  1546.09  180.118  394.811   21.909  383.682   23.472 11.12869 32.10864 
1 1 1    5    2   -7 o  151.332   6.0254  230.876   12.885  240.593   25.686  221.097   25.853  154.557   8.3095  148.107   8.7277 6.449036 12.05077 
1 1 1    5    2   -6 o   83.649   3.2502   61.440   3.3006  102.771   11.000   43.720   4.7157  101.220   5.4334   66.077   3.5683 35.14320 6.500388 
1 1 1    5    2   -5 o   97.271   3.7139   92.709   4.9718   78.921   8.4637  112.342   12.051   88.731   4.7693  105.811   5.6944 -17.07969 7.427814 
1 1 1    5    2   -4 o   50.111   2.0188   24.862   1.4167   29.245   3.1753   21.332   2.5580   54.054   2.9371   46.168   2.7704 7.886383 4.037547 
1 1 1    5    2   -3 o  205.240   8.3011  416.128   23.171  362.377   38.609  496.796   57.945  189.415   10.192  221.065   13.106 -31.64948 16.60226 
1 1 1    5    2   -2 f  222.320   10.097  476.500   29.337  627.922   81.868  391.934   45.722  247.773   16.521  196.867   11.612 50.90646 20.19362 
1 1 1    5    2   -1 o  281.656   14.305  794.414   55.471  625.687   94.185  1036.17  134.952  246.780   19.083  316.531   21.317 -69.75131 28.61094 
1 1 1    5    2    0 o  286.461   12.787  840.936   51.714  873.098  101.709  807.668  105.207  292.286   17.399  280.636   18.744 11.64975 25.57487 
1 1 1    5    2    1 o  307.588   13.474  951.956   55.722  1086.46  141.509  864.589   91.916  323.852   21.848  291.325   15.776 32.52704 26.94800 
1 1 1    5    2    2 o  171.432   6.5212  290.224   15.450  249.975   26.615  345.923   36.830  157.637   8.4417  185.226   9.9419 -27.58929 13.04239 
1 1 1    5    2    3 o  219.981   8.3960  489.558   26.060  515.709   54.914  465.938   49.598  225.485   12.177  214.477   11.563 11.00772 16.79192 
1 1 1    5    2    4 o   43.173   2.1876   5.4695   0.3799   2.3912   0.4059   50.337   5.9168   15.462   1.3127   70.884   4.1736 -55.42161 4.375187 
1 1 1    5    2    5 o  152.337   5.9749  225.840   12.092  196.223   19.408  274.798   32.081  139.725   6.9450  164.950   9.7245 -25.22523 11.94980 
1 1 1    5    2    6 o  128.303   5.6068  156.510   9.2121  131.416   14.075  204.052   26.665  114.411   6.1509  142.196   9.3760 -27.78500 11.21354 
1 1 1    5    2    7 o  183.693   7.8829  339.747   19.947  326.509   34.845  357.473   46.656  179.820   9.6888  187.566   12.437 -7.746460 15.76571 
1 1 1    5    2    8 f  174.820   7.2425  307.875   17.321  304.021   30.062  313.113   40.867  173.770   8.6500  175.871   11.619 -2.100677 14.48493 
1 1 1    5    2    9 o  280.455   9.0163  795.071   35.759  789.367   71.024  800.856   72.019  279.453   12.708  281.458   12.794 -2.005829 18.03253 
1 1 1    5    2   10 o  331.395   10.679  1111.05   49.905  1050.12   94.397  1179.38  105.880  321.914   14.662  340.876   15.531 -18.96237 21.35805 
1 1 1    5    2   11 o  159.628   5.1652  243.323   11.008  325.664   29.440  194.143   17.584  180.092   8.1735  139.164   6.3176 40.92734 10.33043 
1 1 1    5    2   12 o  254.177   7.7872  651.056   27.961  629.112   56.644  672.449   55.220  249.891   11.334  258.462   10.682 -8.570297 15.57450 
1 1 1    5    2   13 o  120.516   3.7656  141.318   6.1431  171.171   15.604  121.934   10.132  130.683   5.9701  110.350   4.5909 20.33382 7.531172 
1 1 1    5    2   14 o  381.098   15.232  1507.92   81.113  1546.93  179.228  1475.66  148.171  384.321   23.318  377.874   19.606 6.447296 30.46468 
1 1 1    5    2   15 o  269.859   9.3389  736.580   35.009  797.997   80.372  689.182   62.027  279.260   14.390  260.457   11.907 18.80276 18.67777 
1 1 1    5    2   16 o  131.458   4.0503  172.278   7.4784  150.584   13.724  198.252   16.433  122.447   5.6042  140.470   5.8491 -18.02303 8.100583 
1 1 1    5    2   17 o  139.557   4.3158  195.785   8.4803  198.825   18.017  193.081   16.021  140.537   6.4102  138.578   5.7805 1.959183 8.631619 
1 1 1    5    2   18 o   66.844   2.1463   40.039   1.8133   27.443   2.6804   66.381   5.6054   52.341   2.5605   81.347   3.4454 -29.00626 4.292614 
1 1 1    5    2   19 o   31.317   1.2858   9.3924   0.5463   12.996   1.4014   7.0902   0.8953   36.022   1.9451   26.612   1.6821 9.410166 2.571581 
1 1 1    5    2   20 o   56.067   1.8427   30.980   1.4244   36.024   3.4088   27.360   2.4468   59.899   2.8455   52.235   2.3421 7.663761 3.685421 
1 1 1    5    2   21 o   47.967   1.6448   22.330   1.0715   28.244   2.7193   18.485   1.7684   53.011   2.5648   42.923   2.0599 10.08730 3.289633 
1 1 1    5    2   22 o   27.166   1.3176   7.3834   0.5048   6.6064   0.9620   8.2413   1.0621   25.665   1.8742   28.667   1.8526 -3.001328 2.635278 
1 1 1    5    2   23 o   62.176   1.9368   38.761   1.6853   41.724   3.7536   36.346   3.0585   64.284   2.9196   60.068   2.5459 4.216515 3.873667 
1 1 1    5    2   24 o   58.105   1.7355   34.077   1.4203   34.750   3.0140   33.477   2.6859   58.618   2.5709   57.591   2.3319 1.026855 3.470903 
1 1 1    5    2   25 o   33.404   1.2333   11.285   0.5779   10.110   1.1900   12.395   1.1233   31.687   1.8778   35.120   1.5993 -3.432341 2.466510 
1 1 1    5    2   26 o   22.050   1.4088   4.8232   0.4316   6.3005   0.9954   3.6925   0.7618   24.979   1.9925   19.122   1.9920 5.856394 2.817506 
1 1 1    5    2   27 o   9.9914   2.3302   0.9339   0.4070   1.4514   0.7897   0.3837   0.8397   11.665   3.2599   8.3181   3.3305 3.346517 4.660421 
1 1 1    5    2   28 o   26.108   1.8237   7.0363   0.6674   5.7333   1.2790   8.4582   1.3958   23.535   2.7173   28.682   2.4332 -5.147238 3.647493 
1 1 1    5    2   29 o   19.130   2.3007   3.9263   0.6092   3.6257   1.1678   4.2541   1.2735   18.220   3.3284   20.040   3.1772 -1.820423 4.601386 
1 1 1    5    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3  -29 o   19.699   2.9591   4.4461   0.7994   4.4209   1.6071   4.4710   1.5904   19.623   4.2161   19.775   4.1533 -0.1522388 5.918226 
1 1 1    5    3  -28 o   26.810   1.9123   7.5289   0.6146   7.6240   0.9342   7.3460   1.7962   27.384   1.7058   26.236   3.4232 1.148241 3.824625 
1 1 1    5    3  -27 o   14.693   2.6379   2.2506   0.5088   1.8740   0.7952   2.9195   1.4125   13.190   3.0694   16.197   4.2910 -3.007187 5.275774 
1 1 1    5    3  -26 o   11.535   2.1439   1.4069   0.3670   1.9130   0.7340   0.9009   0.7340   13.445   2.8200   9.6256   3.2300 3.819259 4.287805 
1 1 1    5    3  -25 o   26.397   1.2109   7.0133   0.4516   7.4961   0.9231   6.5508   0.8842   27.288   1.6914   25.505   1.7333 1.782906 2.421832 
1 1 1    5    3  -24 f   24.668   1.3028   6.1018   0.4531   5.4942   0.8564   6.7843   0.9620   23.369   1.8323   25.967   1.8524 -2.597502 2.605524 
1 1 1    5    3  -23 o   55.193   1.7259   30.688   1.3471   30.863   2.6915   30.513   2.6970   55.352   2.4313   55.034   2.4504 0.3182182 3.451856 
1 1 1    5    3  -22 o   46.895   1.6143   20.633   0.9965   15.348   1.5515   30.124   2.7860   39.095   1.9843   54.696   2.5468 -15.60134 3.228569 
1 1 1    5    3  -21 o   78.017   2.5917   61.458   2.8574   63.089   5.8835   59.919   5.5554   79.009   3.7233   77.024   3.6062 1.985313 5.183404 
1 1 1    5    3  -20 o   63.056   2.1179   39.869   1.8845   37.731   3.5868   42.235   3.9705   61.285   2.9263   64.826   3.0624 -3.540943 4.235777 
1 1 1    5    3  -19 o   57.133   1.9554   31.549   1.5157   40.823   3.8704   25.580   2.4913   63.759   3.0352   50.507   2.4663 13.25185 3.910887 
1 1 1    5    3  -18 o   88.532   2.8931   78.695   3.6180   81.835   7.5128   75.779   6.9790   90.225   4.1634   86.838   4.0184 3.386986 5.786255 
1 1 1    5    3  -17 o  133.385   4.3148  179.205   8.1256  171.582   15.571  187.525   16.994  130.448   5.9681  136.322   6.2331 -5.874847 8.629593 
1 1 1    5    3  -16 o  213.225   6.6140  456.529   19.633  496.763   44.788  425.127   34.956  221.303   10.119  205.148   8.5197 16.15541 13.22805 
1 1 1    5    3  -15 o  243.538   7.5229  602.321   25.880  582.084   52.451  622.033   51.088  239.389   10.955  247.686   10.313 -8.296799 15.04571 
1 1 1    5    3  -14 o  188.973   5.7901  352.489   15.186  292.671   26.431  433.273   35.696  170.563   7.7482  207.383   8.6062 -36.81966 11.58017 
1 1 1    5    3  -13 o  378.074   20.161  1518.61  107.738  1558.88  220.991  1480.30  210.231  382.677   28.874  373.472   28.145 9.204651 40.32239 
1 1 1    5    3  -12 o  178.476   5.7139  319.758   14.420  323.367   29.161  316.227   28.528  179.468   8.1244  177.484   8.0367 1.984924 11.42777 
1 1 1    5    3  -11 o  514.279   28.260  2863.71  202.942  3249.80  460.339  2559.30  362.950  542.130   42.456  486.428   37.308 55.70227 56.51913 
1 1 1    5    3  -10 o  280.308   8.6064  793.441   34.063  810.115   66.531  775.948   69.801  283.417   11.737  277.199   12.590 6.217773 17.21282 
1 1 1    5    3   -9 o  200.503   6.1977  397.167   17.100  355.521   29.312  455.484   41.045  188.199   7.7874  212.807   9.6437 -24.60852 12.39539 
1 1 1    5    3   -8 o  199.924   6.3151  364.100   15.681  278.363   22.983  548.229   49.359  166.577   6.8987  233.270   10.580 -66.69344 12.63023 
1 1 1    5    3   -7 f  298.222   13.438  918.420   56.522  938.783  109.456  896.676  116.874  302.061   18.118  294.382   19.851 7.679352 26.87594 
1 1 1    5    3   -6 o  179.126   7.1286  321.036   17.897  374.450   39.916  277.623   32.442  192.445   10.371  165.806   9.7832 26.63934 14.25712 
1 1 1    5    3   -5 o  317.987   12.955  1046.45   58.207  1113.72  118.453  981.458  114.444  328.194   18.046  307.780   18.592 20.41437 25.90986 
1 1 1    5    3   -4 o   69.450   2.6629   41.301   2.2388   76.463   7.5907   26.592   3.1753   87.357   4.3446   51.542   3.0803 35.81461 5.325776 
1 1 1    5    3   -3 o  166.386   6.6174  269.768   15.041  353.630   37.653  213.984   25.046  187.055   10.065  145.716   8.5942 41.33905 13.23473 
1 1 1    5    3   -2 o  313.926   15.537  1012.32   63.057  1141.22  171.643  937.471   99.674  326.016   26.324  301.836   16.511 24.18073 31.07400 
1 1 1    5    3   -1 o   67.364   2.8220   43.235   2.5370   58.028   6.7954   34.422   4.0483   76.096   4.4651   58.633   3.4523 17.46243 5.644022 
1 1 1    5    3    0 f   43.980   2.1962   4.3700   0.2611   53.379   6.2727   2.2411   0.2725   72.990   4.2970   14.969   0.9101 58.02021 4.392318 
1 1 1    5    3    1 o  220.154   8.4199  487.769   25.950  440.469   46.873  546.433   58.134  208.477   11.242  231.829   12.538 -23.35187 16.83983 
1 1 1    5    3    2 o  237.258   9.0882  570.641   30.357  532.558   56.671  614.576   65.380  228.914   12.378  245.603   13.310 -16.68880 18.17635 
1 1 1    5    3    3 o  219.520   8.3834  488.987   26.024  494.099   52.551  483.972   51.555  220.642   11.909  218.397   11.803 2.244370 16.76687 
1 1 1    5    3    4 o  146.557   5.6006  207.398   11.058  270.339   28.800  168.168   17.951  163.760   8.7934  129.355   6.9385 34.40495 11.20121 
1 1 1    5    3    5 o  136.105   5.4575  183.683   10.250  165.882   17.712  208.134   24.329  128.477   6.8929  143.732   8.4633 -15.25516 10.91510 
1 1 1    5    3    6 o   94.516   3.9445   79.980   4.7292  135.759   14.525   53.051   7.0123  116.283   6.2456   72.749   4.8195 43.53310 7.888942 
1 1 1    5    3    7 o  112.040   4.6014  126.451   7.1357  129.931   12.874  122.123   16.010  113.827   5.6549  110.254   7.2605 3.573242 9.202816 
1 1 1    5    3    8 o  319.941   10.165  1042.06   45.054  1076.81   81.701  999.336  100.441  326.441   12.514  313.440   16.022 13.00061 20.33015 
1 1 1    5    3    9 o  443.304   17.549  2042.21  109.801  2204.19  221.119  1882.43  218.105  461.333   23.965  425.274   25.643 36.05878 35.09823 
1 1 1    5    3   10 o  143.487   4.8655  195.543   9.3562  275.282   24.918  147.604   14.981  165.626   7.5225  121.349   6.1727 44.27700 9.730939 
1 1 1    5    3   11 o   98.036   3.3463   87.249   4.1979  138.573   12.601   61.609   6.2950  117.618   5.3568   78.455   4.0118 39.16325 6.692527 
1 1 1    5    3   12 o  131.708   4.4669  173.880   8.3108  186.602   16.933  161.617   16.321  136.445   6.2051  126.971   6.4272 9.473480 8.933735 
1 1 1    5    3   13 o   49.801   1.7883   24.830   1.2581   26.281   2.5247   23.389   2.5080   51.253   2.4629   48.350   2.5936 2.903049 3.576688 
1 1 1    5    3   14 o  127.800   3.9353  162.037   7.0413  139.117   12.696  190.578   15.810  117.777   5.3897  137.823   5.7355 -20.04624 7.870505 
1 1 1    5    3   15 o  117.040   3.6340  137.166   5.9718  141.642   12.957  133.340   11.077  118.782   5.4541  115.299   4.8038 3.483620 7.267947 
1 1 1    5    3   16 o  224.665   6.7644  504.972   20.832  555.313   50.020  469.041   35.701  233.788   10.698  215.542   8.2817 18.24512 13.52887 
1 1 1    5    3   17 o  134.899   4.1725  183.241   7.9480  168.424   15.359  199.131   16.471  129.246   5.9419  140.551   5.8596 -11.30501 8.345097 
1 1 1    5    3   18 o   82.085   2.5747   67.206   2.9713   58.974   5.4886   76.924   6.4785   76.645   3.5805   87.525   3.7009 -10.87943 5.149489 
1 1 1    5    3   19 o   72.047   2.2853   52.192   2.3242   51.038   4.7768   53.285   4.5266   71.258   3.3518   72.836   3.1074 -1.577583 4.570582 
1 1 1    5    3   20 o   41.199   1.4866   16.960   0.8634   15.131   1.6349   19.007   1.8295   38.853   2.1040   43.546   2.1007 -4.692951 2.973162 
1 1 1    5    3   21 o   21.141   1.2817   4.4859   0.3823   4.0706   0.7563   4.9103   0.7730   20.149   1.8768   22.133   1.7462 -1.984800 2.563470 
1 1 1    5    3   22 o   50.162   1.6259   24.433   1.1166   18.924   1.8685   32.615   2.7749   43.394   2.1529   56.929   2.4371 -13.53496 3.251862 
1 1 1    5    3   23 o   88.609   2.5400   79.186   3.1389   86.011   7.1069   73.788   5.6221   91.892   3.8669   85.327   3.2945 6.565857 5.080028 
1 1 1    5    3   24 o   17.774   1.7054   3.2470   0.3895   5.2606   0.8953   1.6961   0.6896   22.857   1.9585   12.690   2.7924 10.16748 3.410744 
1 1 1    5    3   25 o   12.637   2.0196   1.7016   0.3559   1.2679   0.7118   2.1354   0.7118   10.986   3.1031   14.288   2.5858 -3.302426 4.039234 
1 1 1    5    3   26 o   15.811   2.1168   2.5954   0.4481   2.2355   0.7841   3.0752   1.0455   14.572   2.7900   17.050   3.1841 -2.478244 4.233505 
1 1 1    5    3   27 o   19.695   1.5894   3.9674   0.4391   3.8259   0.9342   4.0928   0.8286   19.332   2.4162   20.058   2.0655 -0.7255764 3.178726 
1 1 1    5    3   28 o   9.9730   2.6042   0.8306   0.4921   1.4180   1.1011   0.3559   0.8897   11.637   3.9559   8.3094   3.3879 3.327271 5.208394 
1 1 1    5    3   29 o   11.910   2.8477   1.4575   0.5501   2.1243   1.3735   1.0121   0.9176   13.694   4.4156   10.127   3.5973 3.566787 5.695428 
1 1 1    5    3   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4  -30 o   12.703   3.7723   1.1914   1.0205  -0.0278   1.5626   3.4867   2.9417   9.3765   4.1609   16.029   6.2936 -6.652124 7.544683 
1 1 1    5    4  -29 o   11.764   3.8021  -0.4295   1.3176  -1.1400   2.1799   0.6562   3.3310   9.8731   4.5863   13.656   6.0655 -3.782564 7.604210 
1 1 1    5    4  -28 o   11.024   2.9420   1.0815   0.6148   1.1956   1.4292   0.9954   1.0788   11.595   4.4245   10.453   3.8788 1.142067 5.883926 
1 1 1    5    4  -27 o   25.003   1.6716   5.6520   0.5288   3.3087   0.7841   10.505   1.6238   18.015   2.1762   31.990   2.5380 -13.97449 3.343200 
1 1 1    5    4  -26 o   21.572   1.3658   4.6978   0.4149   5.3941   0.8675   4.0595   0.7952   23.108   1.8770   20.035   1.9846 3.073420 2.731625 
1 1 1    5    4  -25 o   55.260   1.5616   30.860   1.2181   32.153   2.5525   29.679   2.3300   56.349   2.2649   54.171   2.1506 2.178619 3.123262 
1 1 1    5    4  -24 o   22.314   1.3181   5.0139   0.4153   5.0382   0.8063   4.9881   0.8564   22.375   1.8019   22.253   1.9242 0.1213226 2.636152 
1 1 1    5    4  -23 o   43.749   1.4468   19.242   0.8941   20.125   1.8573   18.423   1.7239   44.711   2.0771   42.787   2.0145 1.923466 2.893517 
1 1 1    5    4  -22 o   19.242   1.5861   3.7496   0.4139   2.3300   0.7618   5.4386   0.9064   15.212   2.5041   23.272   1.9474 -8.060223 3.172226 
1 1 1    5    4  -21 o   66.108   2.2165   43.447   2.0405   50.271   4.7045   38.220   3.6035   70.598   3.3319   61.618   2.9240 8.980000 4.432997 
1 1 1    5    4  -20 o   10.642   1.6519   1.1915   0.2931  -0.1057   0.6673   2.2077   0.5227   6.4420   2.7952   14.841   1.7610 -8.399486 3.303709 
1 1 1    5    4  -19 o   68.615   2.2974   45.118   2.1139   60.531   5.5943   35.757   3.3977   77.552   3.6068   59.677   2.8467 17.87468 4.594886 
1 1 1    5    4  -18 o   47.811   1.5849   22.907   1.0684   22.867   2.2355   22.944   2.0464   47.766   2.3400   47.856   2.1381 -0.8993149E-01 3.169720 
1 1 1    5    4  -17 o   83.831   2.6343   70.002   3.0787   76.007   6.9845   65.269   5.5053   86.997   4.0142   80.665   3.4125 6.331772 5.268692 
1 1 1    5    4  -16 o  148.685   4.5828  222.803   9.6286  211.493   19.185  234.198   19.330  144.872   6.6214  152.499   6.3377 -7.627121 9.165664 
1 1 1    5    4  -15 o  227.995   7.0618  526.247   22.640  539.037   48.597  515.091   42.385  230.406   10.546  225.583   9.3946 4.822693 14.12356 
1 1 1    5    4  -14 o   71.312   2.3562   50.773   2.3675   54.013   5.0604   47.924   4.4487   73.441   3.4453   69.184   3.2152 4.257004 4.712435 
1 1 1    5    4  -13 o  182.152   5.8622  330.022   14.895  377.803   34.044  292.855   26.481  193.661   8.7896  170.642   7.7593 23.01933 11.72443 
1 1 1    5    4  -12 o  356.009   12.276  1292.60   61.277  1331.41  133.679  1259.75  113.137  360.392   18.546  351.626   16.088 8.765381 24.55158 
1 1 1    5    4  -11 o  234.289   7.1764  552.637   23.752  570.278   46.895  534.532   48.130  238.122   9.8469  230.456   10.442 7.665619 14.35280 
1 1 1    5    4  -10 o  228.811   7.2448  527.995   22.886  536.690   40.884  516.938   51.989  231.135   8.8442  226.488   11.477 4.647415 14.48951 
1 1 1    5    4   -9 o  196.268   6.3901  388.327   17.592  404.574   33.288  370.118   37.308  200.713   8.2923  191.824   9.7246 8.889587 12.78011 
1 1 1    5    4   -8 o  176.913   5.8629  307.447   13.947  278.218   22.961  352.673   35.529  166.553   6.8930  187.273   9.4858 -20.72006 11.72578 
1 1 1    5    4   -7 o  211.072   6.8624  449.715   20.362  477.755   39.293  419.555   42.263  218.012   9.0118  204.133   10.352 13.87846 13.72488 
1 1 1    5    4   -6 o  266.581   10.674  721.390   40.154  791.436   84.242  657.595   76.724  278.917   15.102  254.245   15.089 24.67163 21.34776 
1 1 1    5    4   -5 o  151.602   5.9951  217.617   11.649  179.779   17.767  289.657   33.827  133.804   6.6392  169.400   9.9844 -35.59567 11.99030 
1 1 1    5    4   -4 o  157.698   6.3244  247.870   13.820  226.924   24.196  275.766   32.226  150.140   8.0577  165.257   9.7501 -15.11668 12.64876 
1 1 1    5    4   -3 o  423.780   30.332  2125.83  175.924  2241.27  412.804  2040.10  306.579  423.891   48.692  423.670   36.181 0.2210083 60.66320 
1 1 1    5    4   -2 o  194.936   7.4265  383.365   20.410  407.549   43.397  361.893   38.532  200.658   10.814  189.214   10.182 11.44351 14.85300 
1 1 1    5    4   -1 o   57.816   2.2193   32.608   1.7620   27.438   2.9807   40.083   4.3097   52.359   2.8464   63.273   3.4057 -10.91418 4.438504 
1 1 1    5    4    0 o   93.518   3.5578   86.857   4.6543   97.989   10.477   77.959   8.3747   98.845   5.2996   88.190   4.7481 10.65417 7.115507 
1 1 1    5    4    1 o  224.241   8.5608  510.202   27.127  525.740   55.909  495.556   52.695  227.505   12.288  220.977   11.923 6.527328 17.12153 
1 1 1    5    4    2 o  143.697   5.6034  175.539   9.3544  318.218   33.872  121.100   12.924  177.546   9.5388  109.847   5.8825 67.69833 11.20684 
1 1 1    5    4    3 o   92.476   3.6236   70.887   3.8060  134.513   14.369   47.963   5.1772  115.747   6.2072   69.205   3.7405 46.54260 7.247144 
1 1 1    5    4    4 o  195.900   7.5038  375.987   20.023  473.117   50.349  311.856   33.243  216.010   11.654  175.789   9.4554 40.22153 15.00752 
1 1 1    5    4    5 o   88.330   3.6129   72.380   4.0680   56.922   6.1281  102.905   12.101   75.388   4.0644  101.272   5.9743 -25.88419 7.225756 
1 1 1    5    4    6 o  474.160   37.797  2697.47  248.414  2354.72  433.885  3156.54  581.133  446.864   48.548  501.457   57.944 -54.59317 75.59394 
1 1 1    5    4    7 o  153.891   4.8281  239.081   10.400  261.908   19.992  214.329   21.676  161.639   6.1840  146.143   7.4162 15.49518 9.656167 
1 1 1    5    4    8 o  258.223   8.3122  661.814   28.672  618.891   47.118  728.531   73.237  248.081   9.4964  268.365   13.645 -20.28380 16.62441 
1 1 1    5    4    9 o  312.814   9.7271  984.886   42.604  1216.52   92.384  786.648   79.065  346.887   13.316  278.742   14.183 68.14505 19.45411 
1 1 1    5    4   10 o  247.851   8.1259  618.170   27.966  610.923   50.204  627.283   63.133  246.418   10.187  249.284   12.663 -2.866119 16.25171 
1 1 1    5    4   11 o  384.632   13.989  1500.94   75.329  1680.75  168.663  1355.82  136.126  404.796   20.833  364.468   18.675 40.32822 27.97778 
1 1 1    5    4   12 o  181.357   6.1351  327.326   15.591  385.867   34.800  279.814   28.244  195.872   8.8834  166.841   8.4643 29.03081 12.27028 
1 1 1    5    4   13 o  178.095   6.0485  318.253   15.181  357.478   32.287  283.440   28.655  188.414   8.5680  167.776   8.5398 20.63837 12.09705 
1 1 1    5    4   14 o   53.765   1.9266   28.799   1.4585   32.732   3.1308   25.369   2.7304   57.185   2.7374   50.345   2.7117 6.840405 3.853142 
1 1 1    5    4   15 o  250.242   8.1137  636.892   28.676  612.646   55.209  663.095   59.669  245.379   11.250  255.105   11.695 -9.726013 16.22738 
1 1 1    5    4   16 o   94.867   2.9577   90.281   3.9552   90.104   8.2913   90.443   7.5629   94.764   4.3747   94.969   3.9817 -0.2054901 5.915440 
1 1 1    5    4   17 o   55.176   1.8206   29.370   1.3470   36.858   3.5256   24.741   2.1799   60.643   2.9069   49.708   2.1927 10.93460 3.641119 
1 1 1    5    4   18 o   88.574   2.7640   78.496   3.4447   69.100   6.4062   89.425   7.4516   82.878   3.8648   94.269   3.9523 -11.39139 5.527899 
1 1 1    5    4   19 o   30.409   1.2647   8.0989   0.4784   14.464   1.5348   5.2161   0.6951   37.993   2.0199   22.826   1.5227 15.16736 2.529486 
1 1 1    5    4   20 o   62.115   2.0068   38.833   1.7614   37.236   3.5367   40.417   3.5089   60.833   2.9069   63.397   2.7674 -2.563335 4.013593 
1 1 1    5    4   21 o   35.030   1.3889   12.267   0.6843   12.996   1.4792   11.639   1.2735   35.991   2.0550   34.070   1.8689 1.921017 2.777702 
1 1 1    5    4   22 o   30.854   1.3852   9.5317   0.6024   8.9475   1.1344   10.193   1.2846   29.853   1.9000   31.856   2.0162 -2.002399 2.770431 
1 1 1    5    4   23 o   28.764   1.3753   8.3553   0.5561   9.4035   1.1122   7.3070   1.1122   30.586   1.8181   26.942   2.0640 3.644228 2.750583 
1 1 1    5    4   24 o   48.729   1.4609   23.935   1.0054   23.645   1.9463   24.246   2.0798   48.434   2.0092   49.023   2.1212 -0.5891113 2.921759 
1 1 1    5    4   25 o   19.917   1.3926   4.0145   0.3813   5.5276   0.8286   2.7249   0.7062   23.421   1.7689   16.414   2.1513 7.006838 2.785177 
1 1 1    5    4   26 o   23.223   1.3877   5.4621   0.4546   5.0382   0.9120   5.8835   0.9064   22.312   2.0437   24.134   1.8779 -1.821447 2.775495 
1 1 1    5    4   27 f   7.5279   2.1062   0.1185   0.3492  -0.4449   0.6006   0.9009   0.8341   5.2981   2.4404   9.7577   3.4335 -4.459625 4.212434 
1 1 1    5    4   28 o   53.872   1.4474   29.690   1.1012   29.306   2.1298   30.101   2.2800   53.546   1.9888   54.198   2.1034 -0.6521225 2.894731 
1 1 1    5    4   29 o   25.733   2.3219   7.1388   0.8375   8.4582   1.7294   5.9001   1.6238   28.157   3.0711   23.309   3.4832 4.848372 4.643757 
1 1 1    5    4   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    0 o  255.770   17.150  670.907   61.840  633.055  116.724  713.555  131.516  248.332   23.501  263.207   24.983 -14.87456 34.29997 
1 1 1    5    5    1 o  143.602   5.4732  200.334   10.675  254.501   27.104  165.137   17.611  158.985   8.5241  128.219   6.8677 30.76514 10.94645 
1 1 1    5    5    2 o  291.956   12.688  873.020   51.110  845.076   89.870  909.867  118.503  287.558   15.626  296.354   19.993 -8.796112 25.37565 
1 1 1    5    5    3 o   65.382   2.5062   42.010   2.2683   36.318   3.9260   49.798   5.3718   60.239   3.2587   70.526   3.8084 -10.28741 5.012305 
1 1 1    5    5    4 o   63.182   1.8924   38.071   1.5996   50.716   4.2541   30.452   2.5636   71.192   2.9878   55.172   2.3233 16.01990 3.784730 
1 1 1    5    5    5 o   46.559   1.5676   12.879   0.5990   44.782   3.7814   6.8733   0.7118   66.902   2.8261   26.215   1.3576 40.68690 3.135249 
1 1 1    5    5    6 o   71.449   2.2279   48.512   2.1377   67.298   5.6555   37.097   3.4366   82.005   3.4482   60.892   2.8219 21.11308 4.455723 
1 1 1    5    5    7 o  449.786   15.207  2036.02   91.779  1842.42  150.823  2336.96  234.443  425.087   17.740  474.486   24.705 -49.39844 30.41465 
1 1 1    5    5    8 o  222.276   7.0385  498.611   21.633  510.264   38.882  483.995   48.764  225.379   8.6259  219.173   11.124 6.206390 14.07693 
1 1 1    5    5    9 o  223.118   7.5674  501.641   23.831  517.655   46.601  484.879   48.775  226.825   10.272  219.412   11.115 7.412598 15.13479 
1 1 1    5    5   10 o  151.987   4.7946  233.025   10.157  247.450   18.940  216.342   21.904  157.134   6.0269  146.840   7.4586 10.29349 9.589243 
1 1 1    5    5   11 o  164.428   5.2418  270.800   11.781  267.102   20.397  275.855   27.888  163.199   6.2493  165.658   8.4173 -2.459534 10.48356 
1 1 1    5    5   12 o  163.381   5.3982  266.499   12.134  254.712   21.098  282.456   28.561  159.269   6.6234  167.492   8.5260 -8.223709 10.79643 
1 1 1    5    5   13 o  140.280   4.7763  197.490   9.4544  218.194   19.752  178.483   18.134  147.325   6.7037  133.235   6.8053 14.08974 9.552585 
1 1 1    5    5   14 o  158.399   5.4462  250.052   11.929  229.916   20.792  277.151   27.983  151.135   6.8787  165.662   8.4457 -14.52670 10.89245 
1 1 1    5    5   15 o   47.168   1.7327   21.900   1.1294   19.385   1.9519   25.352   2.6804   44.012   2.2174   50.323   2.6631 -6.311314 3.465451 
1 1 1    5    5   16 o  175.533   5.4469  313.069   13.498  307.152   27.749  318.674   26.281  173.818   7.9822  177.248   7.4136 -3.429474 10.89388 
1 1 1    5    5   17 o   53.025   1.7371   27.977   1.2863   30.351   2.8972   26.081   2.3133   55.026   2.6326   51.024   2.2669 4.002369 3.474108 
1 1 1    5    5   18 o  107.254   3.3344  115.419   5.0256  101.231   9.2534  132.283   11.000  100.112   4.6215  114.395   4.8077 -14.28233 6.668746 
1 1 1    5    5   19 o   71.985   2.2827   52.153   2.3206   50.971   4.7435   53.285   4.5433   71.172   3.3324   72.797   3.1205 -1.624985 4.565329 
1 1 1    5    5   20 o   48.469   1.6616   22.003   1.0462   31.097   2.9973   17.128   1.6071   55.612   2.6949   41.326   1.9444 14.28525 3.323114 
1 1 1    5    5   21 o  106.379   3.3283  115.796   5.0043  112.842   9.7594  118.904   10.271  105.019   4.6465  107.739   4.7666 -2.719910 6.656616 
1 1 1    5    5   22 o   43.187   1.4604   18.513   0.8818   15.676   1.5793   22.099   1.9964   39.496   1.9993   46.879   2.1293 -7.382828 2.920807 
1 1 1    5    5   23 o   41.276   1.2608   16.919   0.7225   19.124   1.6794   15.254   1.2679   43.588   1.9265   38.964   1.6270 4.623268 2.521568 
1 1 1    5    5   24 o   21.370   1.1902   4.5801   0.3545   4.7435   0.7952   4.4487   0.6395   21.701   1.8322   21.040   1.5198 0.6614037 2.380460 
1 1 1    5    5   25 o   14.610   1.8475   2.2438   0.3670   1.6738   0.7340   2.8138   0.7340   12.550   2.9675   16.670   2.2017 -4.120218 3.695094 
1 1 1    5    5   26 o   9.5781   2.1275   0.8334   0.3650   1.5181   0.7007   0.0890   0.7618   11.898   2.9543   7.2582   3.0621 4.639660 4.254961 
1 1 1    5    5   27 o   29.868   1.6955   9.3855   0.6895   10.944   1.2790   7.5629   1.4959   32.763   1.9519   26.973   2.7729 5.789352 3.391038 
1 1 1    5    5   28 o   12.488   3.9465   0.6034   0.9239   0.2558   1.1956   1.7851   4.0650   9.0689   3.8315   15.908   6.9006 -6.838577 7.892980 
1 1 1    5    5   29 o   16.225   3.5792   3.2708   0.8918   3.0196   2.4524   3.4144   1.4014   15.485   5.8277   16.965   4.1570 -1.480213 7.158368 
1 1 1    5    5   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0  -28 o   7.3193   4.6692   0.3170   1.4681   0.3170   1.4681   0.3170   1.4681   7.3193   4.6692   7.3193   4.6692 -0.000000 0.000000 
1 1 1    6    0  -27 o   22.531   2.6537   5.3385   1.1678   5.3385   1.1678   5.3385   1.1678   22.531   2.6537   22.531   2.6537 -0.000000 0.000000 
1 1 1    6    0  -26 o   43.251   2.2108   18.963   1.9018   18.963   1.9018   18.963   1.9018   43.251   2.2108   43.251   2.2108 -0.000000 0.000000 
1 1 1    6    0  -25 o   41.612   2.1368   17.528   1.7684   17.528   1.7684   17.528   1.7684   41.612   2.1368   41.612   2.1368 -0.000000 0.000000 
1 1 1    6    0  -24 o   64.128   2.7862   41.618   3.5590   41.618   3.5590   41.618   3.5590   64.128   2.7862   64.128   2.7862 -0.000000 0.000000 
1 1 1    6    0  -23 o   55.662   2.5845   31.297   2.8639   31.297   2.8639   31.297   2.8639   55.662   2.5845   55.662   2.5845 -0.000000 0.000000 
1 1 1    6    0  -22 o   48.152   2.4092   23.411   2.3078   23.411   2.3078   23.411   2.3078   48.152   2.4092   48.152   2.4092 -0.000000 0.000000 
1 1 1    6    0  -21 o  115.404   5.3615  135.403   12.317  135.403   12.317  135.403   12.317  115.404   5.3615  115.404   5.3615 -0.000000 0.000000 
1 1 1    6    0  -20 o   58.240   2.8165   34.222   3.2643   34.222   3.2643   34.222   3.2643   58.240   2.8165   58.240   2.8165 -0.000000 0.000000 
1 1 1    6    0  -19 o  104.969   4.8752  111.385   10.188  111.385   10.188  111.385   10.188  104.969   4.8752  104.969   4.8752 -0.000000 0.000000 
1 1 1    6    0  -18 o   26.989   1.7563   7.3793   0.9398   7.3793   0.9398   7.3793   0.9398   26.989   1.7563   26.989   1.7563 -0.000000 0.000000 
1 1 1    6    0  -17 o  168.717   7.7343  287.722   25.981  287.722   25.981  287.722   25.981  168.717   7.7343  168.717   7.7343 -0.000000 0.000000 
1 1 1    6    0  -16 o  154.065   7.0722  239.665   21.693  239.665   21.693  239.665   21.693  154.065   7.0722  154.065   7.0722 -0.000000 0.000000 
1 1 1    6    0  -15 o  106.412   4.9191  114.104   10.421  114.104   10.421  114.104   10.421  106.412   4.9191  106.412   4.9191 -0.000000 0.000000 
1 1 1    6    0  -14 o   90.034   4.1917   81.645   7.5128   81.645   7.5128   81.645   7.5128   90.034   4.1917   90.034   4.1917 -0.000000 0.000000 
1 1 1    6    0  -13 o  209.777   9.5821  444.039   40.022  444.039   40.022  444.039   40.022  209.777   9.5821  209.777   9.5821 -0.000000 0.000000 
1 1 1    6    0  -12 f  415.983   19.067  1759.54  157.913  1759.54  157.913  1759.54  157.913  415.983   19.067  415.983   19.067 -0.000000 0.000000 
1 1 1    6    0  -11 o  135.156   6.1913  184.033   16.661  184.033   16.661  184.033   16.661  135.156   6.1913  135.156   6.1913 -0.000000 0.000000 
1 1 1    6    0  -10 o  251.202   11.480  637.532   57.417  637.532   57.417  637.532   57.417  251.202   11.480  251.202   11.480 -0.000000 0.000000 
1 1 1    6    0   -9 o  150.867   6.8998  229.421   20.726  229.421   20.726  229.421   20.726  150.867   6.8998  150.867   6.8998 -0.000000 0.000000 
1 1 1    6    0   -8 o   50.428   3.1629   25.742   3.1642   25.742   3.1642   25.742   3.1642   50.428   3.1629   50.428   3.1629 -0.000000 0.000000 
1 1 1    6    0   -7 o   51.938   2.8609   27.232   2.9528   27.232   2.9528   27.232   2.9528   51.938   2.8609   51.938   2.8609 -0.000000 0.000000 
1 1 1    6    0   -6 o  417.319   29.009  1841.86  239.759  1841.86  239.759  1841.86  239.759  417.319   29.009  417.319   29.009 -0.000000 0.000000 
1 1 1    6    0   -5 o  166.698   9.0617  281.538   30.023  281.538   30.023  281.538   30.023  166.698   9.0617  166.698   9.0617 -0.000000 0.000000 
1 1 1    6    0   -4 o  185.326   10.065  348.208   37.075  348.208   37.075  348.208   37.075  185.326   10.065  185.326   10.065 -0.000000 0.000000 
1 1 1    6    0   -3 o   33.477   1.8473   11.311   1.2290   11.311   1.2290   11.311   1.2290   33.477   1.8473   33.477   1.8473 -0.000000 0.000000 
1 1 1    6    0   -2 o  142.423   8.4905  205.504   24.006  205.504   24.006  205.504   24.006  142.423   8.4905  142.423   8.4905 -0.000000 0.000000 
1 1 1    6    0   -1 o  153.399   9.1263  238.419   27.793  238.419   27.793  238.419   27.793  153.399   9.1263  153.399   9.1263 -0.000000 0.000000 
1 1 1    6    0    0 o  198.396   13.308  401.026   52.323  401.026   52.323  401.026   52.323  198.396   13.308  198.396   13.308 -0.000000 0.000000 
1 1 1    6    0    1 o  434.933   34.998  2000.23  300.590  2000.23  300.590  2000.23  300.590  434.933   34.998  434.933   34.998 -0.000000 0.000000 
1 1 1    6    0    2 o  162.874   9.6979  268.954   31.358  268.954   31.358  268.954   31.358  162.874   9.6979  162.874   9.6979 -0.000000 0.000000 
1 1 1    6    0    3 o  111.552   6.6645  125.994   14.759  125.994   14.759  125.994   14.759  111.552   6.6645  111.552   6.6645 -0.000000 0.000000 
1 1 1    6    0    4 o   53.687   2.9764   29.100   3.1753   29.100   3.1753   29.100   3.1753   53.687   2.9764   53.687   2.9764 -0.000000 0.000000 
1 1 1    6    0    5 f   49.822   2.7466   25.058   2.7193   25.058   2.7193   25.058   2.7193   49.822   2.7466   49.822   2.7466 -0.000000 0.000000 
1 1 1    6    0    6 o   78.033   4.2670   61.493   6.6175   61.493   6.6175   61.493   6.6175   78.033   4.2670   78.033   4.2670 -0.000000 0.000000 
1 1 1    6    0    7 o   33.527   1.8953   11.350   1.2623   11.350   1.2623   11.350   1.2623   33.527   1.8953   33.527   1.8953 -0.000000 0.000000 
1 1 1    6    0    8 o  118.540   7.0942  142.365   16.694  142.365   16.694  142.365   16.694  118.540   7.0942  118.540   7.0942 -0.000000 0.000000 
1 1 1    6    0    9 o  102.022   4.6843  104.823   9.5147  104.823   9.5147  104.823   9.5147  102.022   4.6843  102.022   4.6843 -0.000000 0.000000 
1 1 1    6    0   10 o  212.794   8.8622  456.262   37.575  456.262   37.575  456.262   37.575  212.794   8.8622  212.794   8.8622 -0.000000 0.000000 
1 1 1    6    0   11 o  106.908   4.9645  115.117   10.566  115.117   10.566  115.117   10.566  106.908   4.9645  106.908   4.9645 -0.000000 0.000000 
1 1 1    6    0   12 o  157.133   7.2509  248.857   22.683  248.857   22.683  248.857   22.683  157.133   7.2509  157.133   7.2509 -0.000000 0.000000 
1 1 1    6    0   13 o  187.977   8.6000  356.360   32.187  356.360   32.187  356.360   32.187  187.977   8.6000  187.977   8.6000 -0.000000 0.000000 
1 1 1    6    0   14 o   65.292   3.1024   42.936   4.0317   42.936   4.0317   42.936   4.0317   65.292   3.1024   65.292   3.1024 -0.000000 0.000000 
1 1 1    6    0   15 o   79.099   3.7012   63.022   5.8278   63.022   5.8278   63.022   5.8278   79.099   3.7012   79.099   3.7012 -0.000000 0.000000 
1 1 1    6    0   16 o  179.718   8.2447  326.515   29.501  326.515   29.501  326.515   29.501  179.718   8.2447  179.718   8.2447 -0.000000 0.000000 
1 1 1    6    0   17 o   94.234   4.3813   89.503   8.2190   89.503   8.2190   89.503   8.2190   94.234   4.3813   94.234   4.3813 -0.000000 0.000000 
1 1 1    6    0   18 o  107.905   4.9909  117.558   10.721  117.558   10.721  117.558   10.721  107.905   4.9909  107.905   4.9909 -0.000000 0.000000 
1 1 1    6    0   19 o   64.459   3.0776   41.907   3.9483   41.907   3.9483   41.907   3.9483   64.459   3.0776   64.459   3.0776 -0.000000 0.000000 
1 1 1    6    0   20 o   59.841   2.9047   36.135   3.4589   36.135   3.4589   36.135   3.4589   59.841   2.9047   59.841   2.9047 -0.000000 0.000000 
1 1 1    6    0   21 o   99.467   4.6509  100.347   9.2089  100.347   9.2089  100.347   9.2089   99.467   4.6509   99.467   4.6509 -0.000000 0.000000 
1 1 1    6    0   22 o   34.983   2.0169   12.379   1.4014   12.379   1.4014   12.379   1.4014   34.983   2.0169   34.983   2.0169 -0.000000 0.000000 
1 1 1    6    0   23 o   50.100   2.2069   25.313   2.2021   25.313   2.2021   25.313   2.2021   50.100   2.2069   50.100   2.2069 -0.000000 0.000000 
1 1 1    6    0   24 o   5.2048   3.3869  -0.0056   0.8230  -0.0056   0.8230  -0.0056   0.8230   5.2048   3.3869   5.2048   3.3869 -0.000000 0.000000 
1 1 1    6    0   25 o   22.162   1.9613   5.0438   0.8564   5.0438   0.8564   5.0438   0.8564   22.162   1.9613   22.162   1.9613 -0.000000 0.000000 
1 1 1    6    0   26 o   17.780   2.2976   3.3366   0.7952   3.3366   0.7952   3.3366   0.7952   17.780   2.2976   17.780   2.2976 -0.000000 0.000000 
1 1 1    6    0   27 o   6.1693   3.8442   0.3114   0.9342   0.3114   0.9342   0.3114   0.9342   6.1693   3.8442   6.1693   3.8442 -0.000000 0.000000 
1 1 1    6    0   28 o   6.5127   3.6941   0.5950   0.7340   0.5950   0.7340   0.5950   0.7340   6.5127   3.6941   6.5127   3.6941 -0.000000 0.000000 
1 1 1    6    0   29 o   21.786   2.7210   4.8936   1.2012   4.8936   1.2012   4.8936   1.2012   21.786   2.7210   21.786   2.7210 -0.000000 0.000000 
1 1 1    6    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1  -30 o   11.073   4.2826   1.2012   1.3513   1.2012   1.3513  ?   ?    11.073   4.2826  ?   ?       ?      ? 
1 1 1    6    1  -29 o   22.124   3.1057   5.5983   0.9369   4.8936   1.8017   6.3617   1.9519   20.571   4.5029   23.678   4.2786 -3.107069 6.211486 
1 1 1    6    1  -28 o   11.675   2.5893   1.3207   0.4732   0.6228   0.7785   2.4023   1.2067   8.7055   3.2820   14.644   4.0058 -5.938842 5.178542 
1 1 1    6    1  -27 o   15.843   1.7250   2.5639   0.3863   2.6804   0.7897   2.4524   0.7563   16.195   2.4379   15.491   2.4411 0.7045355 3.450010 
1 1 1    6    1  -26 o   23.207   1.2998   5.4351   0.4251   6.1170   0.8731   4.7880   0.8286   24.634   1.7721   21.781   1.9021 2.853016 2.599645 
1 1 1    6    1  -25 o   25.699   1.3577   6.5329   0.4831   8.8252   1.1177   4.7880   0.8508   29.601   1.8880   21.798   1.9516 7.803074 2.715446 
1 1 1    6    1  -24 o   17.422   1.4633   3.0606   0.3598   3.1364   0.7007   2.9807   0.7396   17.649   1.9850   17.195   2.1506 0.4539051 2.926687 
1 1 1    6    1  -23 o   16.901   1.5099   2.8754   0.3594   2.9473   0.6896   2.7971   0.7507   17.127   2.0131   16.675   2.2510 0.4518127 3.019837 
1 1 1    6    1  -22 o   9.9834   2.1523   1.0040   0.3318   1.1511   0.6896   0.8675   0.6395   10.579   3.0758   9.3874   3.0115 1.192028 4.304643 
1 1 1    6    1  -21 o   14.366   1.7840   2.1976   0.3414   1.1066   0.6562   3.3810   0.7118   10.373   2.9956   18.360   1.9384 -7.987550 3.568041 
1 1 1    6    1  -20 o   38.768   1.4933   14.107   0.7703   21.093   2.0965   10.049   1.2178   45.866   2.2854   31.670   1.9227 14.19597 2.986656 
1 1 1    6    1  -19 o   70.607   2.3433   49.933   2.3319   46.762   4.3876   53.529   4.9770   68.231   3.2152   72.982   3.4098 -4.750526 4.686593 
1 1 1    6    1  -18 o   69.245   2.3101   46.288   2.1672   59.874   5.5554   37.597   3.5534   77.243   3.5960   61.247   2.9009 15.99637 4.620239 
1 1 1    6    1  -17 o  157.324   5.0936  247.859   11.226  277.162   25.052  224.066   20.342  165.604   7.5638  149.045   6.8241 16.55891 10.18721 
1 1 1    6    1  -16 o   83.584   2.7268   69.909   3.2178   67.031   6.1671   73.048   6.7287   81.792   3.7699   85.377   3.9406 -3.584328 5.453521 
1 1 1    6    1  -15 o   95.823   3.1156   92.021   4.2213   90.788   8.3247   93.290   8.5638   95.173   4.3734   96.473   4.4385 -1.299423 6.231128 
1 1 1    6    1  -14 o  227.953   7.0745  514.866   22.141  595.085   53.585  458.381   37.731  242.578   11.045  213.327   8.8434 29.25024 14.14907 
1 1 1    6    1  -13 o  157.874   4.9116  242.204   10.466  297.087   26.843  207.128   17.155  172.004   7.8029  143.744   5.9674 28.25957 9.823172 
1 1 1    6    1  -12 o  288.136   8.8477  837.874   35.952  840.266   69.000  835.272   75.061  288.679   11.951  287.593   13.050 1.086487 17.69538 
1 1 1    6    1  -11 o  168.394   5.3988  284.027   12.829  270.433   24.429  299.061   27.015  164.174   7.4400  172.615   7.8252 -8.440491 10.79758 
1 1 1    6    1  -10 o  374.411   12.102  1427.27   64.070  1411.38  126.678  1443.52  129.636  372.344   17.011  376.478   17.217 -4.133972 24.20314 
1 1 1    6    1   -9 o  339.838   10.955  1172.14   52.634  1150.92  103.355  1194.16  107.254  336.753   15.346  342.923   15.638 -6.170197 21.90998 
1 1 1    6    1   -8 f  174.591   7.0151  301.833   16.831  269.538   28.756  347.418   40.589  163.673   8.7844  185.509   10.940 -21.83543 14.03027 
1 1 1    6    1   -7 o  118.644   4.5073  141.332   7.5620  139.857   14.964  142.838   15.287  118.021   6.3397  119.267   6.4087 -1.245735 9.014619 
1 1 1    6    1   -6 o   69.459   2.7187   42.140   2.2846   71.430   7.6741   29.723   3.2531   84.425   4.5449   54.494   2.9849 29.93175 5.437417 
1 1 1    6    1   -5 o   83.887   3.2420   64.021   3.4397   98.273   10.521   47.385   5.1105   98.986   5.3145   68.787   3.7147 30.19959 6.484060 
1 1 1    6    1   -4 o  169.851   6.4608  288.874   15.384  321.143   34.177  262.459   27.977  178.339   9.5822  161.364   8.6689 16.97447 12.92160 
1 1 1    6    1   -3 o  292.544   12.130  837.456   46.559  1106.77  128.874  685.128   72.893  326.031   19.764  259.058   14.069 66.97260 24.26007 
1 1 1    6    1   -2 o  140.273   5.5618  192.460   10.734  155.533   18.195  245.581   26.175  124.381   7.3143  156.164   8.3807 -31.78247 11.12366 
1 1 1    6    1   -1 o  166.588   7.0127  262.913   15.342  367.694   42.880  204.536   23.890  190.627   11.247  142.548   8.3795 48.07922 14.02549 
1 1 1    6    1    0 o  284.628   14.672  843.295   58.887  798.487  120.183  886.344  115.461  276.688   21.718  292.567   19.732 -15.87915 29.34357 
1 1 1    6    1    1 o  152.832   6.1967  222.322   12.383  297.114   34.650  180.730   19.269  171.553   10.099  134.112   7.1838 37.44052 12.39337 
1 1 1    6    1    2 o  128.706   5.1248  166.253   9.2719  162.368   17.317  170.731   19.958  127.130   6.8107  130.283   7.6595 -3.153618 10.24955 
1 1 1    6    1    3 o   49.298   1.8932   24.273   1.3148   27.716   2.7638   21.148   2.5080   52.626   2.6258   45.969   2.7279 6.657391 3.786349 
1 1 1    6    1    4 o  415.063   18.318  1836.49  106.878  1999.41  232.808  1698.23  197.585  430.784   27.021  399.342   24.739 31.44116 36.63559 
1 1 1    6    1    5 o  137.054   5.5203  183.526   10.238  158.030   16.872  222.870   26.036  125.414   6.7265  148.694   8.7550 -23.28004 11.04061 
1 1 1    6    1    6 o  168.999   6.7251  286.454   15.980  326.509   34.822  252.482   29.534  179.818   9.6827  158.179   9.3356 21.63892 13.45023 
1 1 1    6    1    7 o  109.113   4.3677  118.472   6.6300  109.878   11.767  129.564   15.187  104.656   5.6217  113.570   6.6862 -8.913963 8.735469 
1 1 1    6    1    8 o  305.063   13.397  938.100   54.993  853.362   90.865  1068.00  139.296  289.294   15.705  320.833   21.708 -31.53906 26.79352 
1 1 1    6    1    9 o  154.448   4.9559  237.888   10.752  218.500   19.764  261.018   23.578  147.608   6.6946  161.288   7.3094 -13.68007 9.911827 
1 1 1    6    1   10 o  390.737   12.093  1554.60   66.609  1555.56  127.445  1553.55  139.540  391.188   16.290  390.287   17.877 0.9008484 24.18516 
1 1 1    6    1   11 o  223.306   7.1571  500.810   22.554  476.788   42.975  527.342   47.462  217.715   9.8695  228.897   10.368 -11.18221 14.31417 
1 1 1    6    1   12 o  486.092   19.579  2448.07  131.627  2640.13  305.750  2302.89  231.128  500.446   30.548  471.738   24.498 28.70789 39.15738 
1 1 1    6    1   13 o  417.239   16.685  1797.99   96.752  1897.17  219.951  1720.09  172.733  425.946   25.819  408.532   21.141 17.41449 33.37000 
1 1 1    6    1   14 o   81.236   2.6883   63.111   2.9310   83.770   7.7297   50.493   4.7212   91.450   4.2262   71.022   3.3238 20.42799 5.376606 
1 1 1    6    1   15 o  216.251   6.9750  472.685   21.309  456.579   41.201  489.939   44.137  212.482   9.6952  220.021   10.030 -7.539368 13.94993 
1 1 1    6    1   16 o  104.976   3.4161  108.977   4.9894   95.459   8.7807  126.767   11.556   97.566   4.4998  112.385   5.1410 -14.81905 6.832206 
1 1 1    6    1   17 o  135.148   4.3899  183.271   8.3536  197.257   17.978  171.132   15.604  139.913   6.4249  130.384   5.9838 9.528336 8.779826 
1 1 1    6    1   18 o   10.005   1.9209   1.0187   0.2904   1.4514   0.5950   0.6061   0.5672   11.804   2.5909   8.2049   2.8367 3.599190 3.841841 
1 1 1    6    1   19 o   79.057   2.6307   60.420   2.8108   78.515   7.2570   48.981   4.5878   88.289   4.1098   69.824   3.2852 18.46432 5.261475 
1 1 1    6    1   20 o   15.219   1.7935   2.4747   0.3584   0.8897   0.6562   4.3820   0.7897   9.5242   3.0501   20.914   1.8878 -11.39006 3.587032 
1 1 1    6    1   21 o   55.765   1.9261   31.055   1.5066   28.205   2.7471   34.517   3.3366   52.967   2.5932   58.562   2.8487 -5.595299 3.852266 
1 1 1    6    1   22 o   53.140   1.8495   27.761   1.3548   23.367   2.3133   33.972   3.2698   48.210   2.3993   58.070   2.8154 -9.860367 3.699057 
1 1 1    6    1   23 o   32.900   1.3368   10.388   0.5968   14.575   1.5293   7.7074   0.9787   38.088   2.0075   27.712   1.7659 10.37597 2.673690 
1 1 1    6    1   24 o   26.730   1.3049   7.1580   0.4899   5.9502   0.9176   8.5416   1.0510   24.317   1.8866   29.143   1.8032 -4.825788 2.609756 
1 1 1    6    1   25 o   25.419   1.4256   6.6596   0.4961   8.3469   0.9732   4.9047   1.0121   28.808   1.6890   22.029   2.2971 6.778734 2.851272 
1 1 1    6    1   26 o   12.235   2.1735   1.5913   0.3767   1.4180   0.7452   1.7684   0.7618   11.570   3.1403   12.900   3.0058 -1.330245 4.347029 
1 1 1    6    1   27 o   20.489   1.7603   4.3176   0.5051   3.9316   1.0566   4.6712   0.9676   19.567   2.6999   21.412   2.2595 -1.845413 3.520641 
1 1 1    6    1   28 o   21.742   1.5388   4.8568   0.4678   3.8704   0.9009   5.9224   0.9732   19.403   2.3215   24.081   2.0206 -4.678345 3.077661 
1 1 1    6    1   29 o   22.593   1.6954   5.2793   0.5386   5.3385   1.1511   5.2273   1.0121   22.665   2.5394   22.520   2.2471 0.1449795 3.390841 
1 1 1    6    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2  -28 o   17.928   2.0961   3.4455   0.5112   2.6692   0.9954   4.2652   1.0510   15.595   3.2936   20.262   2.5935 -4.667550 4.192143 
1 1 1    6    2  -27 o   14.881   2.0890   2.3662   0.4240   2.3523   0.8508   2.3801   0.8453   14.831   2.9733   14.931   2.9351 -0.1007347 4.177918 
1 1 1    6    2  -26 o   27.105   1.3824   7.4959   0.5209   8.2969   0.9843   6.5953   1.1066   28.690   1.7154   25.519   2.1682 3.171021 2.764725 
1 1 1    6    2  -25 o   26.899   1.2354   7.2888   0.4696   7.3571   0.9620   7.2236   0.9176   27.018   1.7804   26.780   1.7131 0.2384644 2.470735 
1 1 1    6    2  -24 o   27.027   1.1894   7.3421   0.4545   7.4127   0.9231   7.2737   0.8953   27.154   1.6998   26.901   1.6641 0.2528667 2.378743 
1 1 1    6    2  -23 o   8.9240   2.0635   0.6576   0.3375   1.2679   0.6562   0.0111   0.6951   11.006   2.9288   6.8425   2.9076 4.163090 4.126997 
1 1 1    6    2  -22 o   19.859   1.4234   3.9725   0.3768   6.2115   0.8564   2.2132   0.6729   24.883   1.7208   14.836   2.2678 10.04739 2.846751 
1 1 1    6    2  -21 o   31.166   1.3780   9.1009   0.5714   6.0280   0.9064   14.342   1.5459   24.521   1.8483   37.811   2.0443 -13.29040 2.755966 
1 1 1    6    2  -20 o  166.499   5.4997  286.671   12.950  288.239   26.042  285.120   25.758  166.936   7.7999  166.062   7.7556 0.8746338 10.99946 
1 1 1    6    2  -19 o   25.266   1.3720   5.9472   0.4478   11.000   1.2234   3.0307   0.7062   33.139   1.8459   17.392   2.0303 15.74697 2.743978 
1 1 1    6    2  -18 o   83.164   2.7296   69.365   3.2033   73.182   6.7454   65.914   6.1003   85.329   3.9526   81.000   3.7656 4.329056 5.459212 
1 1 1    6    2  -17 o   43.103   1.4653   18.422   0.8853   15.443   1.6127   22.049   1.9630   39.276   2.0530   46.931   2.0914 -7.654236 2.930637 
1 1 1    6    2  -16 o  204.643   6.6062  422.966   19.062  449.089   40.472  399.708   36.035  210.526   9.6122  198.759   9.0649 11.76765 13.21240 
1 1 1    6    2  -15 o  167.083   5.1515  280.760   12.103  287.800   25.992  274.626   22.650  168.972   7.6911  165.195   6.8554 3.777893 10.30293 
1 1 1    6    2  -14 o  131.796   4.0618  174.393   7.5555  171.738   15.598  176.887   14.653  130.805   5.9624  132.787   5.5175 -1.981995 8.123633 
1 1 1    6    2  -13 o  178.004   5.4417  316.418   13.622  360.053   29.640  279.308   25.208  189.274   7.8298  166.734   7.5593 22.54012 10.88342 
1 1 1    6    2  -12 o   85.318   2.7837   71.981   3.3123   82.591   7.5795   63.745   5.8835   90.830   4.1724   79.807   3.6861 11.02364 5.567380 
1 1 1    6    2  -11 o   32.204   1.5133   6.2062   0.4329   2.0131   0.5283   25.230   2.3968   14.187   1.8619   50.221   2.3862 -36.03428 3.026657 
1 1 1    6    2  -10 o   90.665   3.1485   82.185   4.0101   80.594   7.4739   84.025   8.6528   89.727   4.1648   91.603   4.7230 -1.876076 6.297012 
1 1 1    6    2   -9 o  162.011   5.0043  259.667   11.200  235.294   19.419  292.883   26.464  153.202   6.3376  170.820   7.7463 -17.61807 10.00854 
1 1 1    6    2   -8 o  116.962   3.6194  135.302   5.8594  123.119   10.215  151.691   13.741  110.884   4.6064  123.040   5.5840 -12.15652 7.238726 
1 1 1    6    2   -7 o  180.574   6.8660  326.966   17.437  302.836   32.314  355.248   37.875  173.425   9.3166  187.723   10.088 -14.29791 13.73201 
1 1 1    6    2   -6 o  140.637   5.4217  182.027   9.7248  273.669   29.178  136.215   14.586  164.790   8.8531  116.485   6.2610 48.30506 10.84338 
1 1 1    6    2   -5 o  242.888   9.4944  540.953   28.803  396.605   42.274  849.586   90.387  197.976   10.677  287.800   15.703 -89.82370 18.98887 
1 1 1    6    2   -4 o  315.982   12.842  1013.86   56.373  1240.72  131.916  844.565   98.439  345.733   19.078  286.231   17.196 59.50238 25.68376 
1 1 1    6    2   -3 o  145.218   5.6606  207.384   11.092  185.546   18.318  240.905   28.116  135.893   6.7398  154.544   9.0965 -18.65086 11.32123 
1 1 1    6    2   -2 o  392.928   27.449  1767.36  146.253  1931.81  355.743  1652.56  248.356  399.829   44.487  386.027   32.168 13.80194 54.89884 
1 1 1    6    2   -1 o  185.474   7.7838  339.678   19.814  287.077   33.493  415.868   48.513  168.554   9.9355  202.394   11.985 -33.83960 15.56769 
1 1 1    6    2    0 o  208.601   8.7979  427.232   24.912  352.078   41.062  543.157   63.339  186.441   11.012  230.761   13.724 -44.31998 17.59576 
1 1 1    6    2    1 o  377.141   22.168  1563.55  117.564  1448.73  217.871  1698.13  255.352  363.725   29.950  390.558   32.691 -26.83337 44.33602 
1 1 1    6    2    2 o   81.085   3.3020   41.163   2.2086   24.435   2.6359  127.629   13.624   49.413   2.6672  112.756   6.0415 -63.34343 6.604022 
1 1 1    6    2    3 o  128.564   5.0989  159.533   8.9002  213.289   22.750  124.987   14.620  145.580   7.8135  111.547   6.5531 34.03261 10.19774 
1 1 1    6    2    4 o  208.815   8.3475  442.512   24.632  466.150   49.631  419.221   48.903  214.411   11.574  203.219   12.032 11.19200 16.69498 
1 1 1    6    2    5 o  199.260   7.7123  401.717   21.473  399.124   39.360  404.829   47.251  198.768   9.9011  199.752   11.827 -0.9846039 15.42464 
1 1 1    6    2    6 o  194.210   7.7652  381.934   21.297  390.627   41.685  372.854   43.542  196.549   10.604  191.872   11.347 4.676773 15.53043 
1 1 1    6    2    7 o  113.949   4.7786  129.294   7.6344  156.523   16.755  106.503   14.025  124.886   6.7081  103.011   6.8074 21.87550 9.557152 
1 1 1    6    2    8 o  505.413   35.816  2710.27  167.903  2450.33  219.706  3552.75  712.098  487.153   22.550  523.673   67.991 -36.51932 71.63273 
1 1 1    6    2    9 o  151.238   5.0132  225.203   10.248  205.904   17.050  254.284   25.691  143.336   5.9475  159.141   8.0719 -15.80476 10.02639 
1 1 1    6    2   10 o  286.102   8.7889  826.766   35.492  840.027   68.955  812.701   73.137  288.569   11.948  283.634   12.893 4.935211 17.57774 
1 1 1    6    2   11 o   42.441   1.5650   18.022   0.9371   18.145   1.8073   17.889   1.9463   42.592   2.1217   42.289   2.3012 0.3022575 3.130001 
1 1 1    6    2   12 o  116.999   3.7951  136.081   6.2255  123.174   11.322  151.846   13.830  110.894   5.1049  123.105   5.6172 -12.21111 7.590280 
1 1 1    6    2   13 o   42.586   1.6353   16.399   0.8744   12.151   1.2901   25.336   2.7137   34.853   1.8508   50.319   2.6965 -15.46657 3.270583 
1 1 1    6    2   14 o  166.578   5.1242  279.186   12.051  273.325   24.741  284.753   23.495  164.839   7.5044  168.317   6.9794 -3.477417 10.24833 
1 1 1    6    2   15 o   66.095   2.2111   43.493   2.0524   47.546   4.5043   40.100   3.7703   68.904   3.2686   63.286   2.9788 5.617321 4.422286 
1 1 1    6    2   16 o   32.789   1.2762   10.023   0.5550   6.4062   0.8786   16.227   1.5070   25.305   1.7361   40.272   1.8710 -14.96738 2.552386 
1 1 1    6    2   17 o  143.137   4.6430  206.291   9.3554  192.230   17.445  222.554   20.175  137.954   6.3226  148.320   6.8012 -10.36647 9.286090 
1 1 1    6    2   18 o   35.869   1.3938   12.810   0.7035   11.378   1.3068   14.481   1.5237   33.710   1.9383   38.029   2.0034 -4.318428 2.787562 
1 1 1    6    2   19 o   57.746   1.9684   33.334   1.5998   31.119   2.9807   35.901   3.4533   55.691   2.6760   59.801   2.8873 -4.110134 3.936737 
1 1 1    6    2   20 o   43.026   1.5759   17.279   0.8914   12.729   1.3847   25.502   2.5024   35.640   1.9426   50.412   2.4819 -14.77265 3.151778 
1 1 1    6    2   21 o   25.487   1.2974   6.4949   0.4658   5.6555   0.8842   7.4294   0.9843   23.750   1.8614   27.224   1.8078 -3.473198 2.594794 
1 1 1    6    2   22 o   63.418   2.0342   40.468   1.8191   43.303   3.8648   37.948   3.4366   65.496   2.9505   61.341   2.8013 4.155090 4.068465 
1 1 1    6    2   23 o   27.737   1.2251   7.7034   0.4782   6.5841   0.9064   8.9531   1.0121   25.608   1.7698   29.866   1.6944 -4.258564 2.450144 
1 1 1    6    2   24 o   21.224   1.3156   4.5226   0.3939   5.0215   0.8286   4.0706   0.7507   22.338   1.8547   20.111   1.8664 2.226759 2.631226 
1 1 1    6    2   25 o   14.398   2.0195   2.2073   0.4004   1.4570   0.8063   2.9473   0.7952   11.744   3.2981   17.053   2.3315 -5.309706 4.039027 
1 1 1    6    2   26 o   24.998   1.3707   6.2777   0.4774   8.0967   1.0455   4.7490   0.8786   28.324   1.8455   21.672   2.0271 6.652349 2.741368 
1 1 1    6    2   27 o   10.016   2.2416   1.0279   0.3601   0.8119   0.7174   1.2456   0.7229   9.2109   3.1896   10.821   3.1504 -1.610293 4.483116 
1 1 1    6    2   28 o   18.803   1.9825   3.6966   0.5269   3.5256   1.0455   3.8704   1.0621   18.351   2.8485   19.254   2.7582 -0.9033108 3.965011 
1 1 1    6    2   29 o   10.885   4.3158   0.9454   1.3958   0.9454   1.3958  ?   ?    10.885   4.3158  ?   ?       ?      ? 
1 1 1    6    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3  -28 o   13.578   3.2690   1.9519   0.7710   1.2512   1.5014   2.6915   1.5849   11.840   4.5301   15.315   4.7142 -3.474315 6.537999 
1 1 1    6    3  -27 o   15.147   3.4689   0.0000   0.0000  ?   ?    2.4969   1.0288  ?   ?    15.147   3.4689      ?      ? 
1 1 1    6    3  -26 o   8.5837   2.2902   0.5018   0.3964   0.8675   0.7340   0.0723   0.8619   9.4960   3.2300   7.6715   3.2478 1.824489 4.580482 
1 1 1    6    3  -25 o   17.341   1.7059   3.1532   0.3919   4.2152   0.8008   2.1354   0.7674   20.436   1.9592   14.245   2.7931 6.190401 3.411761 
1 1 1    6    3  -24 o   40.709   1.2838   16.622   0.7366   18.006   1.5737   15.404   1.3847   42.291   1.8606   39.128   1.7694 3.162815 2.567640 
1 1 1    6    3  -23 o   41.626   1.4361   17.307   0.8387   15.476   1.5293   19.530   1.8573   39.219   1.9497   44.034   2.1090 -4.815166 2.872116 
1 1 1    6    3  -22 o   83.557   2.6183   70.772   3.0879   74.060   6.4785   67.776   5.9001   85.378   3.7940   81.737   3.6092 3.641113 5.236513 
1 1 1    6    3  -21 o   43.424   1.5672   18.543   0.9424   22.622   2.2355   15.571   1.6293   47.456   2.3553   39.392   2.0681 8.064667 3.134437 
1 1 1    6    3  -20 o   86.140   2.8564   72.585   3.3478   59.341   5.5387   92.823   8.4637   76.650   3.6130   95.629   4.4253 -18.97919 5.712830 
1 1 1    6    3  -19 o   26.968   1.2383   5.9666   0.3948   13.213   1.3958   3.1086   0.5505   36.316   1.9217   17.620   1.5622 18.69543 2.476607 
1 1 1    6    3  -18 o   98.020   3.1084   91.261   3.9708  123.197   11.205   73.732   6.1504  110.403   5.0747   85.638   3.5909 24.76521 6.216716 
1 1 1    6    3  -17 o   65.593   2.1251   40.657   1.8239   55.048   5.1105   32.670   2.8361   74.076   3.4495   57.111   2.4830 16.96491 4.250196 
1 1 1    6    3  -16 o  119.299   3.7282  140.529   6.1120  162.017   14.748  125.321   10.438  126.882   5.8115  111.717   4.6716 15.16518 7.456365 
1 1 1    6    3  -15 o  177.374   5.7109  317.318   14.318  309.999   27.977  324.991   29.328  175.298   7.9798  179.449   8.1718 -4.150742 11.42171 
1 1 1    6    3  -14 o   71.862   2.3643   51.606   2.3973   54.664   5.0549   48.847   4.5600   73.881   3.4210   69.844   3.2644 4.036743 4.728553 
1 1 1    6    3  -13 o  290.644   8.9668  858.410   36.827  898.633   73.743  818.284   73.565  297.550   12.392  283.738   12.964 13.81171 17.93353 
1 1 1    6    3  -12 o  105.107   3.3043  106.193   4.6354   88.813   7.4405  134.913   12.295   94.185   3.9499  116.029   5.2984 -21.84345 6.608675 
1 1 1    6    3  -11 o  182.919   5.8711  334.452   15.108  309.966   28.038  363.061   32.759  175.721   7.9780  190.116   8.6156 -14.39507 11.74213 
1 1 1    6    3  -10 o  139.888   4.5016  196.120   8.9041  193.309   17.567  199.009   18.056  138.874   6.3248  140.902   6.4074 -2.028244 9.003219 
1 1 1    6    3   -9 o  492.102   22.505  2591.01  152.169  2409.53  341.485  2736.89  274.481  472.247   36.155  511.958   26.807 -39.71136 45.00919 
1 1 1    6    3   -8 o  295.409   9.0560  881.334   37.798  941.147   77.186  823.934   74.071  305.267   12.642  285.552   12.970 19.71506 18.11203 
1 1 1    6    3   -7 o  122.786   3.7572  149.240   6.4530  176.164   14.570  127.834   11.583  132.601   5.4938  112.971   5.1267 19.63062 7.514307 
1 1 1    6    3   -6 o  195.172   5.9933  381.945   16.422  369.862   30.418  396.121   35.690  191.888   7.9260  198.455   8.9919 -6.567566 11.98654 
1 1 1    6    3   -5 o  113.998   4.6511  120.770   6.7624   94.981   10.193  171.604   20.092   97.340   5.2359  130.656   7.6888 -33.31602 9.302228 
1 1 1    6    3   -4 o  199.302   7.6171  397.358   21.247  482.482   47.551  328.600   38.409  218.357   10.888  180.247   10.655 38.10939 15.23417 
1 1 1    6    3   -3 o  313.512   12.621  976.157   52.099  838.542   82.585  1211.33  141.131  286.499   14.413  340.524   20.723 -54.02502 25.24190 
1 1 1    6    3   -2 o  104.801   4.2432  104.949   5.8678   86.550   9.2534  136.838   16.038   92.912   4.9796  116.690   6.8719 -23.77820 8.486444 
1 1 1    6    3   -1 o  254.492   10.739  661.718   38.545  626.532   73.004  701.076   81.662  247.513   14.747  261.472   15.616 -13.95917 21.47888 
1 1 1    6    3    0 o   98.330   3.8164   83.767   4.4790  144.634   15.426   58.862   6.3116  120.006   6.4272   76.654   4.1170 43.35143 7.632718 
1 1 1    6    3    1 o  103.711   3.9383  107.120   5.7272   97.455   10.427  118.898   12.707   98.576   5.2887  108.847   5.8370 -10.27145 7.876568 
1 1 1    6    3    2 o  211.684   8.0768  452.827   24.093  483.767   51.466  425.594   45.299  218.370   11.784  204.998   11.049 13.37273 16.15368 
1 1 1    6    3    3 o   54.755   2.2405   19.092   1.0408   57.772   6.1893   11.272   1.2512   75.943   4.0750   33.568   1.8637 42.37493 4.480950 
1 1 1    6    3    4 o  428.878   25.931  2076.53  156.127  1905.83  286.599  2280.80  342.953  412.221   34.763  445.534   38.488 -33.31372 51.86293 
1 1 1    6    3    5 o   67.984   3.4319   13.020   0.8834   5.8390   0.9398  125.493   14.720   24.160   1.9449  111.809   6.5825 -87.64916 6.863868 
1 1 1    6    3    6 o   87.237   2.8025   65.121   2.8331   46.929   3.9204  112.525   10.215   68.484   2.8623  105.990   4.8190 -37.50558 5.604989 
1 1 1    6    3    7 o  178.553   5.6663  320.190   13.903  320.771   24.451  319.425   32.226  178.838   6.8362  178.268   9.0385 0.5706329 11.33261 
1 1 1    6    3    8 o  124.956   4.1970  150.137   6.8675  129.664   10.805  185.846   18.846  113.790   4.7477  136.122   6.9224 -22.33222 8.394088 
1 1 1    6    3    9 o  387.258   12.459  1523.95   65.862  1499.56  113.799  1557.47  156.351  384.661   14.792  389.855   20.052 -5.194244 24.91798 
1 1 1    6    3   10 o  326.331   10.441  1074.95   46.490  1055.68   80.177  1101.55  110.646  323.466   12.393  329.195   16.805 -5.728607 20.88113 
1 1 1    6    3   11 o   62.569   2.3002   32.745   1.6324   22.983   2.2244   59.663   6.1337   47.933   2.3203   77.205   3.9723 -29.27205 4.600344 
1 1 1    6    3   12 o   71.970   2.5016   51.562   2.5143   48.842   4.5377   54.942   5.6388   69.859   3.2478   74.082   3.8058 -4.223282 5.003188 
1 1 1    6    3   13 o  175.178   5.9825  308.133   14.681  298.149   26.937  320.092   32.264  172.156   7.8234  178.200   9.0529 -6.043442 11.96500 
1 1 1    6    3   14 o  230.866   8.5747  545.679   27.708  585.404   52.740  501.706   58.379  240.142   10.981  221.590   13.173 18.55238 17.14936 
1 1 1    6    3   15 o   44.393   1.5722   19.718   0.9869   19.452   1.9463   19.992   2.0019   44.090   2.2072   44.696   2.2395 -0.6066856 3.144381 
1 1 1    6    3   16 o  121.628   3.7962  145.551   6.3088  170.581   15.526  128.418   10.627  130.170   5.9638  113.086   4.6986 17.08395 7.592314 
1 1 1    6    3   17 o  127.604   4.1373  163.654   7.4297  176.593   16.054  152.508   13.830  132.235   6.0704  122.973   5.6232 9.262085 8.274681 
1 1 1    6    3   18 o   81.651   2.5677   66.875   2.9448   69.395   6.3839   64.718   5.4664   83.048   3.8435   80.254   3.4057 2.794456 5.135306 
1 1 1    6    3   19 o   28.336   1.2038   8.0475   0.4791   7.9410   1.0232   8.1412   0.9009   28.156   1.8170   28.515   1.5796 -0.3584576 2.407650 
1 1 1    6    3   20 o   20.781   1.5759   4.3568   0.4131   7.4516   0.9843   2.1187   0.7118   27.264   1.8051   14.299   2.5836 12.96430 3.151712 
1 1 1    6    3   21 o   94.218   3.0892   90.100   4.1144   87.907   8.0467   92.395   8.4192   93.060   4.3234   95.376   4.4137 -2.315880 6.178393 
1 1 1    6    3   22 o   59.048   1.9363   35.000   1.6090   32.348   2.9918   38.087   3.4811   56.656   2.6403   61.441   2.8329 -4.784893 3.872540 
1 1 1    6    3   23 o   28.489   1.2685   8.0732   0.5061   9.7205   1.1289   6.7343   0.9176   31.094   1.8152   25.884   1.7724 5.210054 2.537010 
1 1 1    6    3   24 o   35.430   1.2375   12.624   0.6198   13.068   1.2623   12.195   1.2178   36.042   1.7512   34.817   1.7489 1.224487 2.474947 
1 1 1    6    3   25 o   10.002   2.2085   0.9695   0.3684   1.4792   0.7340   0.4560   0.7396   11.809   3.0773   8.1949   3.1685 3.613638 4.416937 
1 1 1    6    3   26 o   22.833   1.5481   5.3992   0.4809   4.4710   1.0621   6.1671   0.8786   20.948   2.5352   24.719   1.7772 -3.771391 3.096104 
1 1 1    6    3   27 o   28.049   1.3675   7.9825   0.5408   8.1579   1.1400   7.8242   1.0288   28.324   2.0124   27.774   1.8520 0.5499649 2.734934 
1 1 1    6    3   28 o   12.430   2.8683   1.6217   0.5453   1.7739   1.5014   1.5348   0.8564   13.013   4.6038   11.847   3.4224 1.166349 5.736512 
1 1 1    6    3   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4  -29 f   28.484   3.2755   9.7943   1.1868   8.9976   2.8917   10.349   2.0131   26.222   5.6742   30.745   3.2738 -4.522972 6.550932 
1 1 1    6    4  -28 o   9.2047   2.8521  -0.2236   0.7322  -0.9843   1.5014   0.5005   1.4292   8.2406   3.8196   10.169   4.2366 -1.928324 5.704212 
1 1 1    6    4  -27 o   11.591   3.0472   1.2318   0.6521   1.5626   1.5237   0.9843   1.1400   12.605   4.6197   10.578   3.9748 2.026848 6.094331 
1 1 1    6    4  -26 o   15.083   1.9730   2.3952   0.4027   2.1521   0.7396   2.6859   0.8842   14.257   2.6922   15.910   2.8849 -1.653374 3.945925 
1 1 1    6    4  -25 o   11.690   2.3231   1.4040   0.4348   0.6117   0.8953   2.1521   0.8453   9.1467   3.4985   14.232   3.0574 -5.085819 4.646222 
1 1 1    6    4  -24 o   11.930   1.9544   1.4677   0.3167   1.8685   0.7563   1.1789   0.5450   13.290   2.9244   10.571   2.5937 2.719194 3.908857 
1 1 1    6    4  -23 o   12.386   2.0777   1.5323   0.4044   2.7249   0.8619   0.4782   0.7618   16.406   2.6268   8.3656   3.2197 8.040826 4.155314 
1 1 1    6    4  -22 o   38.115   1.2760   14.603   0.6867   13.897   1.3902   15.293   1.3569   37.197   1.8687   39.032   1.7381 -1.834785 2.552100 
1 1 1    6    4  -21 o   56.774   1.7613   32.084   1.3998   27.171   2.5247   38.198   3.1419   51.960   2.4294   61.588   2.5507 -9.628345 3.522547 
1 1 1    6    4  -20 o   33.329   1.3470   10.528   0.6005   6.5841   0.9732   16.883   1.5682   25.625   1.8989   41.033   1.9109 -15.40771 2.693922 
1 1 1    6    4  -19 o   47.085   1.5835   21.504   1.0103   26.876   2.5747   18.034   1.6627   51.750   2.4876   42.420   1.9598 9.330254 3.166912 
1 1 1    6    4  -18 o   44.122   1.4912   19.197   0.9172   15.787   1.6238   23.623   2.1076   39.694   2.0454   48.549   2.1706 -8.855034 2.982438 
1 1 1    6    4  -17 o   78.790   2.5002   60.845   2.6852   72.403   6.6731   53.062   4.4932   84.858   3.9319   72.721   3.0893 12.13715 5.000395 
1 1 1    6    4  -16 o  102.023   3.3523   99.175   4.5452   78.098   7.2014  135.242   12.323   88.181   4.0833  115.865   5.3178 -27.68467 6.704677 
1 1 1    6    4  -15 o   26.883   1.2430   6.4488   0.4263   11.828   1.2790   3.7592   0.6395   34.383   1.8600   19.384   1.6495 14.99812 2.486053 
1 1 1    6    4  -14 o   84.550   2.6349   69.211   3.0482   90.815   7.5907   54.714   5.0938   95.192   3.9870   73.908   3.4460 21.28429 5.269859 
1 1 1    6    4  -13 o   83.282   2.6062   69.361   3.0523   67.710   5.7111   71.258   6.5563   82.227   3.4728   84.338   3.8869 -2.111397 5.212321 
1 1 1    6    4  -12 o  201.961   6.2322  409.030   17.611  389.292   32.042  433.118   39.104  196.684   8.1456  207.237   9.4347 -10.55359 12.46449 
1 1 1    6    4  -11 o  203.778   6.6874  417.454   18.926  412.704   33.994  423.420   42.697  202.617   8.3887  204.939   10.417 -2.322128 13.37472 
1 1 1    6    4  -10 o  315.841   10.358  1012.22   45.707  1030.14   84.459  991.089   99.618  319.268   13.227  312.415   15.943 6.852997 20.71576 
1 1 1    6    4   -9 o  207.834   6.9649  414.417   18.787  354.303   29.206  522.810   52.662  187.900   7.7717  227.768   11.560 -39.86818 13.92990 
1 1 1    6    4   -8 o  316.443   10.299  1016.79   45.910  1120.03   91.844  913.598   91.794  332.751   13.801  300.135   15.292 32.61542 20.59878 
1 1 1    6    4   -7 o  112.536   3.4647  126.923   5.5046  129.753   10.738  123.947   11.294  113.830   4.7167  111.242   5.0764 2.587914 6.929460 
1 1 1    6    4   -6 o  118.295   3.5395  139.330   5.7962  133.440   10.227  147.036   13.380  115.446   4.4291  121.144   5.5222 -5.697998 7.078972 
1 1 1    6    4   -5 o  271.434   8.0696  740.439   30.464  720.323   54.675  765.750   68.794  267.504   10.219  275.363   12.492 -7.859100 16.13925 
1 1 1    6    4   -4 o   48.473   1.5459   23.410   1.0509   22.294   1.9296   24.746   2.3078   47.209   2.0437   49.736   2.3200 -2.526768 3.091800 
1 1 1    6    4   -3 f  210.926   8.4139  450.121   25.057  458.876   48.869  440.909   51.422  213.115   11.465  208.736   12.317 4.378525 16.82785 
1 1 1    6    4   -2 o  363.491   18.507  1386.57   90.983  1483.94  223.104  1319.53  153.637  370.878   30.078  356.105   21.572 14.77267 37.01384 
1 1 1    6    4   -1 o  131.707   4.9903  174.259   9.2947  175.302   18.701  173.228   18.479  132.097   7.0786  131.317   7.0360 0.7801971 9.980614 
1 1 1    6    4    0 o   35.540   1.4208   10.445   0.5755   7.0234   0.7841   19.886   2.1632   26.499   1.4795   44.581   2.4261 -18.08220 2.841641 
1 1 1    6    4    1 o  138.484   5.2969  183.138   9.7712  246.616   26.298  145.607   15.548  156.532   8.4001  120.437   6.4550 36.09505 10.59378 
1 1 1    6    4    2 o   91.995   3.5545   76.181   4.0815  119.921   12.840   55.798   5.9836  109.344   5.8714   74.646   4.0079 34.69843 7.108963 
1 1 1    6    4    3 o  228.319   8.6953  527.232   28.059  514.090   54.692  541.078   57.622  225.435   12.130  231.203   12.461 -5.768188 17.39052 
1 1 1    6    4    4 f  169.788   5.2165  287.974   12.387  273.714   22.488  305.461   27.577  165.178   6.8073  174.397   7.9063 -9.219193 10.43304 
1 1 1    6    4    5 o  285.746   8.3591  823.705   33.778  817.405   67.015  830.106   68.105  284.656   11.771  286.837   11.872 -2.181610 16.71815 
1 1 1    6    4    6 o  280.771   9.2463  791.092   35.692  756.535   61.988  837.997   84.137  273.965   11.313  287.577   14.629 -13.61203 18.49267 
1 1 1    6    4    7 o  252.537   8.4397  620.498   28.068  542.128   44.582  753.699   75.773  232.171   9.6011  272.903   13.883 -40.73186 16.87936 
1 1 1    6    4    8 o  238.696   7.8552  569.878   25.785  544.308   44.782  604.583   60.781  232.651   9.6243  244.740   12.417 -12.08907 15.71050 
1 1 1    6    4    9 o  320.868   9.8841  1049.36   43.676  1108.17   78.776  976.192   98.022  331.536   11.880  310.201   15.800 21.33542 19.76816 
1 1 1    6    4   10 o  331.546   10.525  1118.82   48.382  1159.01   88.002  1069.75  107.465  338.712   12.991  324.380   16.565 14.33252 21.05098 
1 1 1    6    4   11 o  238.057   7.6584  563.762   24.430  530.684   40.400  614.365   61.804  229.700   8.7941  246.414   12.541 -16.71388 15.31681 
1 1 1    6    4   12 o  125.284   4.2835  157.528   7.5574  157.852   14.364  157.168   15.949  125.443   5.7252  125.125   6.3731 0.3186722 8.567088 
1 1 1    6    4   13 o  212.159   7.2474  456.114   21.682  464.242   41.824  447.365   45.021  214.245   9.7607  210.072   10.716 4.173279 14.49471 
1 1 1    6    4   14 o  159.178   5.4227  254.931   12.179  281.816   25.502  230.355   23.311  167.202   7.6262  151.154   7.7112 16.04823 10.84533 
1 1 1    6    4   15 o  109.114   3.7265  118.496   5.7035  138.784   12.640  101.815   10.393  117.538   5.3770  100.691   5.1610 16.84656 7.453054 
1 1 1    6    4   16 f   84.251   2.7604   71.035   3.2762   75.951   7.0179   66.731   6.1448   86.965   4.0349   81.538   3.7681 5.427094 5.520770 
1 1 1    6    4   17 o  124.328   4.0356  156.349   7.0955  155.155   14.108  157.557   14.275  123.853   5.6955  124.802   5.7190 -0.9492874 8.071280 
1 1 1    6    4   18 o   94.341   3.2934   88.963   4.3038   82.040   7.5406   98.167   10.026   90.204   4.1798   98.477   5.0907 -8.273216 6.586770 
1 1 1    6    4   19 o   23.476   1.4712   5.4506   0.4560   9.0309   1.0899   2.8750   0.7841   30.023   1.8152   16.930   2.3157 13.09336 2.942348 
1 1 1    6    4   20 o   24.519   1.2503   5.7748   0.4172   8.1134   1.0566   4.2485   0.6896   28.447   1.8571   20.590   1.6745 7.856827 2.500520 
1 1 1    6    4   21 o   26.494   1.2519   7.0624   0.4671   6.3228   0.9342   7.8020   0.9342   25.098   1.8612   27.890   1.6749 -2.791586 2.503816 
1 1 1    6    4   22 o   11.924   1.8467   1.4303   0.3614   2.8249   0.7340   0.0779   0.7118   16.758   2.1902   7.0895   2.9739 9.668015 3.693344 
1 1 1    6    4   23 o   29.538   1.3313   8.6683   0.5492   7.5017   0.9787   10.160   1.2512   27.311   1.7918   31.765   1.9695 -4.453629 2.662604 
1 1 1    6    4   24 o   22.963   1.5082   5.4089   0.4779   6.1949   0.9009   4.5210   1.0176   24.799   1.8163   21.128   2.4083 3.671513 3.016464 
1 1 1    6    4   25 o   25.686   1.5169   6.1648   0.5125   3.8426   0.8008   10.293   1.4236   19.495   2.0538   31.876   2.2330 -12.38063 3.033862 
1 1 1    6    4   26 o   21.454   1.4707   4.6789   0.4425   3.8204   0.8453   5.6221   0.9287   19.370   2.1818   23.537   1.9728 -4.166233 2.941495 
1 1 1    6    4   27 o   9.4377   2.2629   0.8760   0.3619   0.6673   0.6896   1.1066   0.7618   8.5997   3.1121   10.276   3.2860 -1.676062 4.525823 
1 1 1    6    4   28 o   9.3863   2.7429   0.2057   0.6267   0.9398   1.0343  -0.9231   1.5904   10.182   3.7940   8.5902   3.9623 1.592204 5.485832 
1 1 1    6    4   29 o   10.732   4.5172   0.7062   1.6516   0.7062   1.6516  ?   ?    10.732   4.5172  ?   ?       ?      ? 
1 1 1    6    4   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5  -28 o   9.4172   2.8607   0.2123   0.6486  -0.3503   1.8240   0.5227   1.0065   9.8328   4.4232   9.0017   3.6289 0.8310308 5.721341 
1 1 1    6    5  -27 o   12.507   2.5561   1.6535   0.4382   1.9686   1.2568   1.4848   0.6729   13.326   4.2164   11.689   2.8907 1.637918 5.112144 
1 1 1    6    5  -26 o   7.6050   2.0920   0.2592   0.2556   1.0788   0.9454  -0.0445   0.3503   10.534   3.6602   4.6764   2.0272 5.857213 4.184047 
1 1 1    6    5  -25 o   31.273   1.2583   9.9111   0.5481   9.4202   1.1956   10.327   1.0121   30.525   1.9584   32.020   1.5804 -1.495739 2.516536 
1 1 1    6    5  -24 o   31.371   1.2926   9.5936   0.5562   7.0012   0.9398   13.352   1.3624   26.358   1.7828   36.384   1.8723 -10.02692 2.585280 
1 1 1    6    5  -23 o   22.602   1.2118   5.1330   0.3841   5.2050   0.8341   5.0716   0.7118   22.740   1.8341   22.465   1.5842 0.2747555 2.423577 
1 1 1    6    5  -22 o   46.351   1.5476   21.754   1.0078   19.257   2.0409   24.190   1.9908   43.686   2.3358   49.016   2.0308 -5.329956 3.095209 
1 1 1    6    5  -21 o   64.622   1.9717   42.031   1.7976   38.031   3.4311   46.434   3.7759   61.399   2.7941   67.846   2.7827 -6.446907 3.943385 
1 1 1    6    5  -20 o   35.980   1.3739   12.153   0.6518   17.506   1.8129   9.1477   1.0176   41.753   2.1710   30.207   1.6845 11.54541 2.747806 
1 1 1    6    5  -19 o   53.585   1.7569   28.771   1.3214   30.023   2.8806   27.710   2.4412   54.643   2.6358   52.528   2.3238 2.115231 3.513870 
1 1 1    6    5  -18 o   93.301   2.9513   85.788   3.7554  101.643   9.3090   75.067   6.2950  100.259   4.6425   86.344   3.6453 13.91477 5.902605 
1 1 1    6    5  -17 o  118.496   3.8628  142.155   6.4643  136.876   12.440  147.865   13.457  116.241   5.3509  120.751   5.5724 -4.510300 7.725505 
1 1 1    6    5  -16 o  126.370   4.0957  161.383   7.3192  162.301   14.736  160.477   14.542  126.722   5.8145  126.018   5.7697 0.7038727 8.191316 
1 1 1    6    5  -15 o   93.451   3.2090   87.476   4.2263   98.139   8.9920   78.020   7.9744   98.804   4.5504   88.098   4.5258 10.70558 6.417922 
1 1 1    6    5  -14 o  130.689   4.3631  167.592   7.6399  150.529   12.490  194.471   19.675  122.450   5.1000  138.928   7.0808 -16.47807 8.726287 
1 1 1    6    5  -13 o  125.452   4.0847  158.259   7.2197  178.456   14.786  138.990   14.108  133.304   5.5462  117.601   5.9983 15.70237 8.169399 
1 1 1    6    5  -12 o  246.680   7.9289  615.589   26.668  604.155   45.928  631.420   63.595  244.505   9.3920  248.855   12.777 -4.350067 15.85786 
1 1 1    6    5  -11 o  226.982   7.4977  516.834   23.383  492.514   40.522  550.014   55.287  221.027   9.1668  232.937   11.867 -11.91017 14.99545 
1 1 1    6    5  -10 o  128.358   4.2141  164.792   7.4972  161.567   13.357  168.919   17.089  126.970   5.2600  129.746   6.5854 -2.776138 8.428278 
1 1 1    6    5   -9 o  200.390   6.3825  402.429   17.464  395.715   30.151  411.669   41.501  198.561   7.5924  202.219   10.261 -3.657303 12.76490 
1 1 1    6    5   -8 o  372.568   12.318  1409.09   63.580  1382.83  113.287  1442.68  144.906  369.349   15.336  375.788   19.280 -6.439453 24.63588 
1 1 1    6    5   -7 o  356.765   10.955  1281.15   54.901  1472.17  120.555  1121.42  100.808  380.893   15.825  332.636   15.153 48.25677 21.91011 
1 1 1    6    5   -6 f  139.050   4.1544  192.222   7.9725  182.103   13.925  205.776   18.651  134.836   5.1635  143.264   6.5094 -8.427689 8.308722 
1 1 1    6    5   -5 o  108.638   3.3480  113.890   4.9611  150.612   12.490   89.692   8.2302  122.625   5.0927   94.650   4.3477 27.97488 6.696096 
1 1 1    6    5   -4 o  284.123   8.6933  813.792   34.877  883.664   72.381  748.817   67.309  295.891   12.231  272.355   12.357 23.53647 17.38653 
1 1 1    6    5   -3 o  275.794   8.5107  758.135   32.490  847.245   76.101  691.751   56.694  289.526   13.142  262.061   10.817 27.46494 17.02135 
1 1 1    6    5   -2 o  185.524   5.4379  335.425   13.786  417.631   34.300  280.181   23.050  203.910   8.4105  167.138   6.8955 36.77208 10.87586 
1 1 1    6    5   -1 f  164.775   4.8126  270.230   11.115  300.484   24.718  245.509   20.197  173.067   7.1413  156.482   6.4535 16.58487 9.625258 
1 1 1    6    5    0 o  114.003   3.3592  127.312   5.2790  108.694   9.0254  153.548   12.718  104.195   4.3310  123.811   5.1360 -19.61676 6.718333 
1 1 1    6    5    1 o  121.712   3.5685  146.619   6.0578  167.740   13.852  130.203   10.766  129.398   5.3526  114.027   4.7208 15.37090 7.136961 
1 1 1    6    5    2 o  432.341   15.819  1917.16   96.089  1765.92  176.987  2096.79  210.219  414.370   21.356  450.313   23.341 -35.94336 31.63720 
1 1 1    6    5    3 o  312.466   9.1468  986.413   40.415  976.486   79.972  996.556   81.707  310.895   12.862  314.037   13.009 -3.141754 18.29357 
1 1 1    6    5    4 o  108.284   3.2162  109.881   4.5632   84.921   7.0791  155.155   12.840   92.110   3.8427  124.458   5.1584 -32.34816 6.432393 
1 1 1    6    5    5 o  122.235   3.6608  129.525   5.3608  223.004   18.345   90.932   7.5740  149.158   6.1497   95.312   3.9733 53.84618 7.321583 
1 1 1    6    5    6 o  127.922   3.9996  155.626   6.7317  127.462   10.566  205.076   18.551  112.823   4.6824  143.021   6.4855 -30.19736 7.999181 
1 1 1    6    5    7 o  258.077   8.5207  664.550   30.053  625.348   51.350  719.872   72.464  249.293   10.299  266.861   13.577 -17.56828 17.04140 
1 1 1    6    5    8 o   81.878   2.6776   65.857   2.9181   61.142   4.7601   73.326   7.5406   78.172   3.0446   85.582   4.4055 -7.410011 5.355179 
1 1 1    6    5    9 o  175.296   5.5577  308.995   13.427  312.374   23.840  304.638   30.741  176.484   6.7540  174.107   8.8281 2.377655 11.11544 
1 1 1    6    5   10 o  140.868   4.4966  191.253   8.0228  171.221   12.273  229.065   23.167  130.737   4.6937  150.998   7.6712 -20.26048 8.993273 
1 1 1    6    5   11 o  116.745   3.8058  132.368   5.7940  118.831   9.1422  155.795   15.821  108.917   4.1969  124.574   6.3500 -15.65753 7.611538 
1 1 1    6    5   12 o  180.581   5.7689  328.284   14.269  325.836   24.863  331.581   33.488  179.995   6.9065  181.168   9.2422 -1.172592 11.53772 
1 1 1    6    5   13 o   95.202   3.1985   88.449   4.0745   78.693   6.6342  103.978   10.560   88.623   3.7429  101.780   5.1877 -13.15724 6.397043 
1 1 1    6    5   14 o   97.945   3.8250   87.936   4.5365   71.252   6.5619  125.304   14.698   84.315   3.8913  111.575   6.5864 -27.25993 7.650038 
1 1 1    6    5   15 o  140.018   4.8255  197.683   9.4510  190.306   17.228  206.649   20.937  137.261   6.2755  142.774   7.3322 -5.512787 9.651052 
1 1 1    6    5   16 o   86.528   2.9859   75.300   3.6498   80.639   7.4183   70.129   7.1847   89.557   4.1417   83.499   4.3023 6.057693 5.971838 
1 1 1    6    5   17 o  129.826   4.5161  169.740   8.1076  156.206   14.141  187.926   19.002  124.070   5.6989  135.582   7.0075 -11.51146 9.032296 
1 1 1    6    5   18 o   12.838   1.6464   1.6179   0.2849   3.1197   0.7174   0.6284   0.4727   17.644   2.0329   8.0317   2.5903 9.612018 3.292807 
1 1 1    6    5   19 o   74.805   2.4815   56.391   2.6195   53.351   4.9881   59.752   5.5164   72.703   3.4305   76.908   3.5864 -4.204521 4.962919 
1 1 1    6    5   20 o   14.172   1.6252   2.0242   0.3163   2.4357   0.7062   1.6905   0.5728   15.571   2.2678   12.772   2.3286 2.798911 3.250388 
1 1 1    6    5   21 o   38.092   1.5365   13.993   0.7925   11.077   1.2957   18.585   2.0409   33.211   1.9507   42.973   2.3746 -9.761772 3.073076 
1 1 1    6    5   22 o   34.948   1.3464   11.592   0.6313   7.7686   1.0176   17.839   1.6627   27.795   1.8306   42.100   1.9747 -14.30559 2.692709 
1 1 1    6    5   23 o   29.686   1.1288   8.8296   0.4719   9.3757   1.0121   8.3525   0.8842   30.538   1.6571   28.834   1.5332 1.703382 2.257598 
1 1 1    6    5   24 o   23.268   1.3997   5.4616   0.4586   5.3830   0.8675   5.5498   0.9732   23.102   1.8776   23.435   2.0763 -0.3329411 2.799341 
1 1 1    6    5   25 o   14.314   1.8029   2.2805   0.3337   1.3068   0.7340   3.0919   0.6117   11.122   3.1544   17.507   1.7470 -6.385455 3.605827 
1 1 1    6    5   26 o   18.019   2.0914   3.4417   0.5051   2.2244   0.9454   4.8380   1.0844   14.318   3.3562   21.721   2.4962 -7.402654 4.182701 
1 1 1    6    5   27 o   28.888   1.2930   8.4900   0.5271   8.8307   1.1066   8.1801   1.0065   29.425   1.8804   28.351   1.7751 1.074598 2.585938 
1 1 1    6    5   28 o   10.211   2.9749   0.5955   0.6970   0.2336   1.3457   0.9843   1.4458   9.3905   4.0196   11.032   4.3866 -1.641757 5.949742 
1 1 1    6    5   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6    0 o  352.791   16.380  1268.23   80.876  1302.75  150.918  1228.37  174.262  358.479   21.050  347.104   25.102 11.37531 32.76004 
1 1 1    6    6    1 o  468.134   18.677  2288.19  122.882  2252.62  260.657  2319.91  232.480  463.391   28.125  472.878   24.581 -9.487671 37.35314 
1 1 1    6    6    2 o  133.067   3.8882  176.812   7.2886  165.838   13.669  189.349   15.615  128.666   5.3117  137.468   5.6795 -8.801468 7.776341 
1 1 1    6    6    3 o  143.205   4.1909  204.344   8.4316  187.865   15.515  223.960   18.468  136.930   5.6653  149.480   6.1774 -12.54958 8.381853 
1 1 1    6    6    4 o  191.070   5.5803  366.073   15.062  379.839   31.252  353.269   29.072  194.521   8.0332  187.619   7.7477 6.901718 11.16061 
1 1 1    6    6    5 o  274.237   8.5107  738.991   31.728  642.659   52.806  883.997   79.488  252.705   10.448  295.770   13.437 -43.06474 17.02147 
1 1 1    6    6    6 o  315.047   9.7349  994.714   42.659  922.229   75.684  1088.34   97.761  302.307   12.518  327.786   14.912 -25.47955 19.46975 
1 1 1    6    6    7 o  200.143   5.9956  395.287   16.322  360.086   27.426  447.026   40.311  189.452   7.2384  210.833   9.5600 -21.38138 11.99111 
1 1 1    6    6    8 o  143.700   4.7252  195.857   8.5381  168.396   12.868  250.008   25.374  129.652   4.9625  157.748   8.0427 -28.09592 9.450497 
1 1 1    6    6    9 f   70.895   2.3839   49.990   2.3267   47.968   4.0539   52.712   5.4608   69.233   2.9277   72.558   3.7631 -3.324577 4.767853 
1 1 1    6    6   10 o  317.924   10.580  1031.91   46.620  1014.58   83.236  1053.97  105.980  315.701   13.183  320.146   16.552 -4.445190 21.16001 
1 1 1    6    6   11 o  140.014   4.5032  195.499   8.5321  188.176   14.408  206.132   20.920  136.938   5.2609  143.091   7.3101 -6.152695 9.006381 
1 1 1    6    6   12 o  247.374   8.0209  615.217   26.643  582.228   44.287  665.030   66.876  239.884   9.2310  254.864   13.120 -14.98000 16.04189 
1 1 1    6    6   13 o  113.463   3.6477  128.707   5.6460  125.693   9.7094  132.895   13.491  111.951   4.3364  114.976   5.8668 -3.024567 7.295481 
1 1 1    6    6   14 o   35.584   1.3667   12.393   0.6617   10.994   1.1066   14.475   1.6460   33.145   1.6694   38.023   2.1645 -4.878067 2.733458 
1 1 1    6    6   15 o  201.388   7.0152  417.599   19.869  414.895   37.419  420.661   42.363  201.046   9.3062  201.730   10.500 -0.6834564 14.03049 
1 1 1    6    6   16 o   51.562   1.7592   24.972   1.2091   37.981   3.2698   17.339   1.9185   61.532   2.6570   41.591   2.3064 19.94148 3.518396 
1 1 1    6    6   17 o   41.891   1.5615   16.675   0.8799   23.845   2.3189   12.290   1.4180   48.762   2.3778   35.020   2.0246 13.74152 3.122961 
1 1 1    6    6   18 o   95.575   3.3089   92.714   4.4630  102.115   9.3201   84.076   8.5638  100.226   4.6495   90.924   4.7093 9.301979 6.617852 
1 1 1    6    6   19 o   24.084   1.2399   5.8253   0.4211   5.4664   0.8564   6.1726   0.8286   23.350   1.8338   24.818   1.6693 -1.468063 2.479785 
1 1 1    6    6   20 o   53.443   1.7364   28.565   1.3026   31.514   2.8694   26.114   2.3856   55.937   2.5649   50.950   2.3412 4.986881 3.472710 
1 1 1    6    6   21 o   87.034   2.6036   77.169   3.2036   77.675   6.5174   76.680   6.3005   87.292   3.7331   86.776   3.6303 0.5163727 5.207238 
1 1 1    6    6   22 o   44.081   1.3483   18.830   0.8098   14.736   1.3402   25.080   2.0464   38.278   1.7506   49.883   2.0512 -11.60492 2.696674 
1 1 1    6    6   23 o   13.773   1.7252   1.9446   0.3241   2.0742   0.7285   1.8407   0.5839   14.056   2.6873   13.490   2.1641 0.5660076 3.450356 
1 1 1    6    6   24 o   25.503   1.2306   6.6017   0.4393   5.5776   0.8842   7.6129   0.8731   23.506   1.8807   27.499   1.5874 -3.992884 2.461116 
1 1 1    6    6   25 o   11.595   1.9398   1.4524   0.3365   0.7007   0.7396   2.0798   0.6173   8.8999   3.2228   14.291   2.1597 -5.390893 3.879518 
1 1 1    6    6   26 o   20.906   2.4239   5.2593   0.5669   3.1141   1.5293   6.5230   0.9009   16.483   4.5097   25.328   1.7784 -8.844776 4.847704 
1 1 1    6    6   27 o   9.6608   2.7436   0.6165   0.5661   0.5450   1.2846   0.6729   1.0121   9.8826   4.0569   9.4391   3.6947 0.4434290 5.487246 
1 1 1    6    6   28 o   27.529   2.3679   8.2704   0.8443   8.3080   2.1910   8.2468   1.3735   27.034   4.0524   28.025   2.4506 -0.9911289 4.735710 
1 1 1    6    6   29 o   12.635   4.6587   1.9463   1.5515   1.9463   1.5515  ?   ?    12.635   4.6587  ?   ?       ?      ? 
1 1 1    7    0  -31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0  -28 o   6.4162   3.7531   0.5450   0.7897   0.5450   0.7897   0.5450   0.7897   6.4162   3.7531   6.4162   3.7531 -0.000000 0.000000 
1 1 1    7    0  -27 o   48.257   2.0534   23.612   1.9741   23.612   1.9741   23.612   1.9741   48.257   2.0534   48.257   2.0534 -0.000000 0.000000 
1 1 1    7    0  -26 o   22.596   1.9089   5.2384   0.8508   5.2384   0.8508   5.2384   0.8508   22.596   1.9089   22.596   1.9089 -0.000000 0.000000 
1 1 1    7    0  -25 o   10.066   3.8336   1.3902   0.7229   1.3902   0.7229   1.3902   0.7229   10.066   3.8336   10.066   3.8336 -0.000000 0.000000 
1 1 1    7    0  -24 o   53.610   2.4066   29.061   2.5691   29.061   2.5691   29.061   2.5691   53.610   2.4066   53.610   2.4066 -0.000000 0.000000 
1 1 1    7    0  -23 o   6.1308   3.6337   0.4393   0.7563   0.4393   0.7563   0.4393   0.7563   6.1308   3.6337   6.1308   3.6337 -0.000000 0.000000 
1 1 1    7    0  -22 o   99.484   4.4094  100.569   8.7362  100.569   8.7362  100.569   8.7362   99.484   4.4094   99.484   4.4094 -0.000000 0.000000 
1 1 1    7    0  -21 o   40.029   2.1031   16.182   1.6738   16.182   1.6738   16.182   1.6738   40.029   2.1031   40.029   2.1031 -0.000000 0.000000 
1 1 1    7    0  -20 o   64.170   3.0478   41.557   3.8926   41.557   3.8926   41.557   3.8926   64.170   3.0478   64.170   3.0478 -0.000000 0.000000 
1 1 1    7    0  -19 o   50.162   2.4739   25.380   2.4690   25.380   2.4690   25.380   2.4690   50.162   2.4739   50.162   2.4739 -0.000000 0.000000 
1 1 1    7    0  -18 o   38.656   2.0331   15.076   1.5626   15.076   1.5626   15.076   1.5626   38.656   2.0331   38.656   2.0331 -0.000000 0.000000 
1 1 1    7    0  -17 o   77.511   3.6257   60.564   5.5943   60.564   5.5943   60.564   5.5943   77.511   3.6257   77.511   3.6257 -0.000000 0.000000 
1 1 1    7    0  -16 o   34.175   1.8916   11.789   1.2846   11.789   1.2846   11.789   1.2846   34.175   1.8916   34.175   1.8916 -0.000000 0.000000 
1 1 1    7    0  -15 o   53.247   2.3439   28.528   2.4857   28.528   2.4857   28.528   2.4857   53.247   2.3439   53.247   2.3439 -0.000000 0.000000 
1 1 1    7    0  -14 o   67.759   3.2120   46.245   4.3320   46.245   4.3320   46.245   4.3320   67.759   3.2120   67.759   3.2120 -0.000000 0.000000 
1 1 1    7    0  -13 o  221.006   10.108  493.409   44.476  493.409   44.476  493.409   44.476  221.006   10.108  221.006   10.108 -0.000000 0.000000 
1 1 1    7    0  -12 f  152.832   7.0067  235.388   21.321  235.388   21.321  235.388   21.321  152.832   7.0067  152.832   7.0067 -0.000000 0.000000 
1 1 1    7    0  -11 o   97.333   4.5114   95.403   8.7418   95.403   8.7418   95.403   8.7418   97.333   4.5114   97.333   4.5114 -0.000000 0.000000 
1 1 1    7    0  -10 o   47.065   2.2800   22.310   2.1354   22.310   2.1354   22.310   2.1354   47.065   2.2800   47.065   2.2800 -0.000000 0.000000 
1 1 1    7    0   -9 o   60.478   2.8595   36.830   3.4422   36.830   3.4422   36.830   3.4422   60.478   2.8595   60.478   2.8595 -0.000000 0.000000 
1 1 1    7    0   -8 o  312.270   13.007  985.673   80.928  985.673   80.928  985.673   80.928  312.270   13.007  312.270   13.007 -0.000000 0.000000 
1 1 1    7    0   -7 o   60.821   3.3820   37.353   4.0873   37.353   4.0873   37.353   4.0873   60.821   3.3820   60.821   3.3820 -0.000000 0.000000 
1 1 1    7    0   -6 o  162.611   8.8508  267.819   28.605  267.819   28.605  267.819   28.605  162.611   8.8508  162.611   8.8508 -0.000000 0.000000 
1 1 1    7    0   -5 o  329.105   18.062  1111.07  118.136  1111.07  118.136  1111.07  118.136  329.105   18.062  329.105   18.062 -0.000000 0.000000 
1 1 1    7    0   -4 o  195.720   10.640  388.686   41.390  388.686   41.390  388.686   41.390  195.720   10.640  195.720   10.640 -0.000000 0.000000 
1 1 1    7    0   -3 o  156.826   8.5152  249.040   26.542  249.040   26.542  249.040   26.542  156.826   8.5152  156.826   8.5152 -0.000000 0.000000 
1 1 1    7    0   -2 o  335.290   27.003  1188.44  178.784  1188.44  178.784  1188.44  178.784  335.290   27.003  335.290   27.003 -0.000000 0.000000 
1 1 1    7    0   -1 o   70.319   4.2189   50.026   5.8890   50.026   5.8890   50.026   5.8890   70.319   4.2189   70.319   4.2189 -0.000000 0.000000 
1 1 1    7    0    0 o   25.780   1.5981   6.7232   0.8175   6.7232   0.8175   6.7232   0.8175   25.780   1.5981   25.780   1.5981 -0.000000 0.000000 
1 1 1    7    0    1 o   40.775   2.4877   16.816   2.0131   16.816   2.0131   16.816   2.0131   40.775   2.4877   40.775   2.4877 -0.000000 0.000000 
1 1 1    7    0    2 o  304.072   20.713  958.119  124.782  958.119  124.782  958.119  124.782  304.072   20.713  304.072   20.713 -0.000000 0.000000 
1 1 1    7    0    3 o  136.079   9.1334  188.465   24.629  188.465   24.629  188.465   24.629  136.079   9.1334  136.079   9.1334 -0.000000 0.000000 
1 1 1    7    0    4 o  201.391   10.964  411.697   43.887  411.697   43.887  411.697   43.887  201.391   10.964  201.391   10.964 -0.000000 0.000000 
1 1 1    7    0    5 o  104.925   5.7091  111.252   11.906  111.252   11.906  111.252   11.906  104.925   5.7091  104.925   5.7091 -0.000000 0.000000 
1 1 1    7    0    6 o  241.502   13.171  593.562   63.217  593.562   63.217  593.562   63.217  241.502   13.171  241.502   13.171 -0.000000 0.000000 
1 1 1    7    0    7 o  191.240   10.406  370.691   39.555  370.691   39.555  370.691   39.555  191.240   10.406  191.240   10.406 -0.000000 0.000000 
1 1 1    7    0    8 o  257.726   10.714  670.196   55.020  670.196   55.020  670.196   55.020  257.726   10.714  257.726   10.714 -0.000000 0.000000 
1 1 1    7    0    9 o  272.855   12.457  752.698   67.676  752.698   67.676  752.698   67.676  272.855   12.457  272.855   12.457 -0.000000 0.000000 
1 1 1    7    0   10 o  125.162   5.7868  157.819   14.419  157.819   14.419  157.819   14.419  125.162   5.7868  125.162   5.7868 -0.000000 0.000000 
1 1 1    7    0   11 o  207.329   9.4757  433.663   39.116  433.663   39.116  433.663   39.116  207.329   9.4757  207.329   9.4757 -0.000000 0.000000 
1 1 1    7    0   12 o  104.252   4.3827  109.322   9.1032  109.322   9.1032  109.322   9.1032  104.252   4.3827  104.252   4.3827 -0.000000 0.000000 
1 1 1    7    0   13 o  153.383   6.4032  236.862   19.569  236.862   19.569  236.862   19.569  153.383   6.4032  153.383   6.4032 -0.000000 0.000000 
1 1 1    7    0   14 o   73.462   3.4645   54.358   5.0660   54.358   5.0660   54.358   5.0660   73.462   3.4645   73.462   3.4645 -0.000000 0.000000 
1 1 1    7    0   15 f  122.447   5.6688  151.207   13.819  151.207   13.819  151.207   13.819  122.447   5.6688  122.447   5.6688 -0.000000 0.000000 
1 1 1    7    0   16 o  160.685   7.3858  260.807   23.628  260.807   23.628  260.807   23.628  160.685   7.3858  160.685   7.3858 -0.000000 0.000000 
1 1 1    7    0   17 o  177.904   8.2099  320.987   29.078  320.987   29.078  320.987   29.078  177.904   8.2099  177.904   8.2099 -0.000000 0.000000 
1 1 1    7    0   18 o   56.205   2.7547   31.853   3.0807   31.853   3.0807   31.853   3.0807   56.205   2.7547   56.205   2.7547 -0.000000 0.000000 
1 1 1    7    0   19 o   66.577   3.1684   44.726   4.1985   44.726   4.1985   44.726   4.1985   66.577   3.1684   66.577   3.1684 -0.000000 0.000000 
1 1 1    7    0   20 o   69.776   3.2993   49.153   4.5822   49.153   4.5822   49.153   4.5822   69.776   3.2993   69.776   3.2993 -0.000000 0.000000 
1 1 1    7    0   21 o   31.492   1.9761   10.049   1.2345   10.049   1.2345   10.049   1.2345   31.492   1.9761   31.492   1.9761 -0.000000 0.000000 
1 1 1    7    0   22 o   14.219   2.9468   2.2689   0.7396   2.2689   0.7396   2.2689   0.7396   14.219   2.9468   14.219   2.9468 -0.000000 0.000000 
1 1 1    7    0   23 o   41.173   2.0502   17.122   1.6794   17.122   1.6794   17.122   1.6794   41.173   2.0502   41.173   2.0502 -0.000000 0.000000 
1 1 1    7    0   24 o   73.611   2.8460   54.820   4.1762   54.820   4.1762   54.820   4.1762   73.611   2.8460   73.611   2.8460 -0.000000 0.000000 
1 1 1    7    0   25 o   27.195   1.8684   7.5295   1.0065   7.5295   1.0065   7.5295   1.0065   27.195   1.8684   27.195   1.8684 -0.000000 0.000000 
1 1 1    7    0   26 o   5.0848   3.2688   0.0779   0.7340   0.0779   0.7340   0.0779   0.7340   5.0848   3.2688   5.0848   3.2688 -0.000000 0.000000 
1 1 1    7    0   27 o   57.203   2.6269   33.382   2.9918   33.382   2.9918   33.382   2.9918   57.203   2.6269   57.203   2.6269 -0.000000 0.000000 
1 1 1    7    0   28 o   20.873   2.3562   4.5878   0.9620   4.5878   0.9620   4.5878   0.9620   20.873   2.3562   20.873   2.3562 -0.000000 0.000000 
1 1 1    7    0   29 o   9.5277   4.6572   1.4292   1.0399   1.4292   1.0399   1.4292   1.0399   9.5277   4.6572   9.5277   4.6572 -0.000000 0.000000 
1 1 1    7    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1  -28 o   47.959   1.4331   23.571   0.9665   22.905   2.0353   24.173   1.8407   47.243   2.1541   48.676   1.8907 -1.433250 2.866179 
1 1 1    7    1  -27 o   40.789   1.2581   16.853   0.7257   16.800   1.4570   16.905   1.4458   40.723   1.7889   40.856   1.7694 -0.1335449 2.516138 
1 1 1    7    1  -26 o   21.889   1.4816   4.8553   0.4573   5.3718   0.9287   4.3542   0.9009   23.047   2.0147   20.731   2.1728 2.316467 2.963122 
1 1 1    7    1  -25 o   23.581   1.3127   5.5969   0.4369   6.0280   0.9176   5.2050   0.8341   24.444   1.8769   22.718   1.8359 1.725533 2.625460 
1 1 1    7    1  -24 o   13.126   1.9085   1.8094   0.3548   2.8416   0.7507   0.8842   0.6729   16.776   2.2375   9.4761   3.0925 7.299592 3.817072 
1 1 1    7    1  -23 o   8.6539   2.1406   0.6465   0.3262   0.3948   0.6061   0.9398   0.7062   7.5366   2.8798   9.7712   3.1678 -2.234564 4.281119 
1 1 1    7    1  -22 o   32.376   1.6400   10.315   0.7212   6.4729   1.2456   15.598   1.7128   25.359   2.4561   39.393   2.1739 -14.03477 3.279958 
1 1 1    7    1  -21 o   62.810   2.2202   39.439   1.9586   45.772   4.2986   34.138   3.5979   67.400   3.1889   58.221   3.0899 9.178562 4.440309 
1 1 1    7    1  -20 o   33.500   1.3970   10.331   0.6126   6.8511   0.9454   16.738   1.7406   26.147   1.8078   40.853   2.1303 -14.70567 2.793974 
1 1 1    7    1  -19 o   90.678   2.9637   82.700   3.7888   77.975   7.1513   88.024   8.0578   87.953   4.0654   93.402   4.3135 -5.449059 5.927367 
1 1 1    7    1  -18 o   28.655   1.3002   8.1588   0.5229   9.7094   1.1455   6.8566   0.9620   31.140   1.8393   26.169   1.8381 4.971598 2.600362 
1 1 1    7    1  -17 o   90.658   2.9610   81.990   3.7660   74.639   6.8733   90.899   8.3303   86.214   3.9862   95.102   4.3796 -8.887749 5.922064 
1 1 1    7    1  -16 o  163.229   5.2738  266.120   12.034  238.769   21.599  300.534   27.176  153.931   7.0157  172.526   7.8760 -18.59460 10.54754 
1 1 1    7    1  -15 o  139.805   4.1092  196.366   8.1245  196.873   16.277  195.861   16.221  139.984   5.8138  139.625   5.8089 0.3597260 8.218453 
1 1 1    7    1  -14 o  285.628   8.4146  828.817   33.982  815.565   66.848  842.518   69.117  283.346   11.796  287.910   12.003 -4.564667 16.82929 
1 1 1    7    1  -13 o   25.697   1.0636   5.9817   0.3528   3.9538   0.5338   9.9318   1.0399   19.883   1.3425   31.511   1.6501 -11.62832 2.127200 
1 1 1    7    1  -12 o  148.734   4.7990  214.549   9.7093  271.951   24.540  176.971   16.066  164.601   7.4545  132.867   6.0457 31.73454 9.597925 
1 1 1    7    1  -11 o   30.697   1.1489   9.3914   0.4970   10.193   1.0621   8.6862   0.9342   31.924   1.6635   29.470   1.5851 2.454037 2.297765 
1 1 1    7    1  -10 o  293.683   9.0201  870.982   37.350  872.558   71.547  869.261   78.142  294.090   12.164  293.276   13.322 0.8133545 18.04019 
1 1 1    7    1   -9 o   31.359   1.1060   8.7306   0.4291   6.2394   0.6228   14.247   1.3791   24.977   1.2468   37.741   1.8271 -12.76389 2.211910 
1 1 1    7    1   -8 o  260.359   7.6133  682.735   28.032  678.816   55.737  686.701   56.393  259.612   10.735  261.105   10.799 -1.492340 15.22665 
1 1 1    7    1   -7 o  180.983   5.3346  312.465   12.871  420.912   34.578  248.162   20.503  204.663   8.4475  157.303   6.5171 47.35968 10.66922 
1 1 1    7    1   -6 o  256.633   10.304  671.245   37.359  695.132   73.982  646.880   75.467  261.381   14.152  251.885   14.980 9.495255 20.60826 
1 1 1    7    1   -5 o  123.089   4.6761  151.883   8.1214  144.445   15.454  160.121   17.117  119.933   6.4427  126.245   6.7791 -6.312050 9.352223 
1 1 1    7    1   -4 o   44.501   1.7518   17.456   0.9547   12.418   1.3735   28.939   3.1308   35.232   1.9493   53.771   2.9112 -18.53970 3.503573 
1 1 1    7    1   -3 o  389.352   44.601  2136.87  230.280  2304.48  423.937  1937.56  504.108  428.436   49.475  350.268   74.224 78.16843 89.20208 
1 1 1    7    1   -2 o  343.669   15.716  1240.74   76.253  1134.06  147.620  1354.73  157.724  328.201   22.489  359.136   21.959 -30.93451 31.43183 
1 1 1    7    1   -1 o  131.889   5.4838  174.804   10.212  182.593   21.332  167.651   19.591  134.686   7.9191  129.092   7.5881 5.594070 10.96768 
1 1 1    7    1    0 o  139.741   5.3461  196.868   10.533  181.920   21.282  211.515   20.853  134.438   7.9151  145.044   7.1887 -10.60622 10.69230 
1 1 1    7    1    1 o  268.550   11.362  739.973   43.102  767.368   89.386  714.461   83.241  273.217   16.358  263.883   15.772 9.333984 22.72348 
1 1 1    7    1    2 o  134.844   5.4197  178.676   9.9654  156.490   16.699  211.510   24.713  124.805   6.6902  144.885   8.5284 -20.07993 10.83943 
1 1 1    7    1    3 f  168.212   6.4214  284.781   15.218  324.736   32.009  248.568   29.011  179.461   8.9180  156.962   9.2415 22.49866 12.84274 
1 1 1    7    1    4 o  175.428   6.6841  304.919   16.309  383.759   37.853  245.237   28.655  194.942   9.7088  155.915   9.1894 39.02654 13.36815 
1 1 1    7    1    5 o   58.425   2.3615   34.070   1.9339   32.882   3.5534   35.490   4.2430   57.315   3.0999   59.535   3.5634 -2.220318 4.723096 
1 1 1    7    1    6 o  400.584   20.301  1727.17  113.328  1813.70  211.243  1627.03  244.497  414.296   25.494  386.872   31.599 27.42432 40.60124 
1 1 1    7    1    7 o   65.583   2.0779   41.444   1.8278   34.889   2.9584   52.039   4.7824   59.054   2.5048   72.111   3.3160 -13.05661 4.155706 
1 1 1    7    1    8 o  257.045   7.8982  666.151   28.648  674.206   55.431  657.534   59.291  258.733   10.712  255.357   11.609 3.376831 15.79636 
1 1 1    7    1    9 o  335.324   10.341  1139.23   48.869  1135.75   93.184  1143.06  102.760  334.997   13.908  335.651   15.308 -0.6539307 20.68238 
1 1 1    7    1   10 o  368.146   11.884  1378.14   61.865  1363.09  122.385  1393.52  125.104  366.147   16.712  370.144   16.899 -3.996521 23.76754 
1 1 1    7    1   11 o  132.867   4.1096  174.071   7.5235  156.329   12.940  198.714   17.973  124.934   5.1788  140.799   6.3824 -15.86529 8.219242 
1 1 1    7    1   12 o  123.535   3.8272  151.236   6.5573  138.734   11.511  167.784   15.237  117.690   4.8904  129.380   5.8884 -11.68982 7.654395 
1 1 1    7    1   13 o  164.587   4.8287  270.918   11.186  252.327   20.837  292.465   24.151  158.540   6.5714  170.633   7.0769 -12.09201 9.657463 
1 1 1    7    1   14 o  195.972   6.0400  387.519   16.714  377.314   34.172  397.289   32.715  193.389   8.8350  198.556   8.2382 -5.167099 12.07998 
1 1 1    7    1   15 o  163.041   5.0100  267.150   11.529  244.113   22.082  292.315   24.123  155.700   7.0913  170.383   7.0792 -14.68210 10.02004 
1 1 1    7    1   16 o  137.288   4.2898  184.257   7.9846  222.832   20.192  159.026   13.207  148.742   6.7875  125.835   5.2478 22.90639 8.579617 
1 1 1    7    1   17 o   48.806   1.7235   23.218   1.1563   19.185   1.9574   29.039   2.8249   43.772   2.2359   53.839   2.6235 -10.06720 3.447052 
1 1 1    7    1   18 o   68.141   2.2770   46.325   2.1793   42.346   4.0039   51.077   4.7824   64.960   3.0818   71.321   3.3527 -6.360085 4.553920 
1 1 1    7    1   19 o   22.811   1.3051   5.1588   0.4100   3.5312   0.7340   7.2181   0.9287   18.774   1.9549   26.847   1.7296 -8.072962 2.610196 
1 1 1    7    1   20 o   87.498   2.8847   76.956   3.5467   84.315   7.7575   70.757   6.5341   91.290   4.2488   83.705   3.9030 7.585434 5.769402 
1 1 1    7    1   21 o   33.532   1.3698   11.175   0.6443   9.7260   1.1734   12.940   1.4292   31.145   1.8837   35.920   1.9894 -4.774157 2.739686 
1 1 1    7    1   22 o   90.369   2.8637   82.495   3.6284   74.644   6.6008   92.078   8.0578   85.707   3.8508   95.031   4.2396 -9.323746 5.727347 
1 1 1    7    1   23 o   25.256   1.3272   6.4343   0.4713   5.6165   0.9398   7.2570   0.9454   23.633   1.9883   26.880   1.7585 -3.246929 2.654394 
1 1 1    7    1   24 o   14.193   2.0312   2.1074   0.3982   2.3968   0.7618   1.7906   0.8341   15.390   2.4751   12.997   3.2212 2.393466 4.062303 
1 1 1    7    1   25 o   20.688   1.5503   4.3541   0.4502   4.7880   0.8786   3.8982   0.9231   21.770   2.0180   19.607   2.3540 2.162590 3.100609 
1 1 1    7    1   26 o   40.288   1.3800   16.401   0.7851   17.823   1.6071   15.042   1.5348   42.003   1.9131   38.572   1.9895 3.431103 2.760091 
1 1 1    7    1   27 o   40.871   1.3400   16.619   0.7608   13.519   1.3291   20.770   1.7795   36.522   1.8195   45.219   1.9676 -8.696781 2.679976 
1 1 1    7    1   28 o   13.714   2.4614   2.0925   0.4704   1.8573   1.1400   2.2577   0.8008   12.959   4.0001   14.469   2.8693 -1.510056 4.922742 
1 1 1    7    1   29 o   11.461   4.1709   0.0000   0.0000  ?   ?    1.3291   1.2401  ?   ?    11.461   4.1709      ?      ? 
1 1 1    7    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2  -29 o   9.8969   4.2288   0.0000   0.0000  ?   ?    0.3225   1.4848  ?   ?    9.8969   4.2288      ?      ? 
1 1 1    7    2  -28 o   21.476   1.8609   4.8485   0.5545   3.9149   1.1289   5.7500   1.0899   19.325   2.9207   23.626   2.3066 -4.300991 3.721732 
1 1 1    7    2  -27 o   18.777   1.6233   3.6031   0.4305   3.3421   0.8341   3.8815   0.8897   18.073   2.3077   19.481   2.2836 -1.408514 3.246616 
1 1 1    7    2  -26 o   28.677   1.3044   8.2772   0.5242   10.121   1.1289   6.6787   0.9787   31.657   1.7830   25.698   1.9043 5.958553 2.608702 
1 1 1    7    2  -25 o   27.248   1.2701   7.4822   0.4893   7.7352   0.9898   7.2348   0.9676   27.705   1.7864   26.791   1.8058 0.9135170 2.540125 
1 1 1    7    2  -24 o   43.606   1.3381   18.879   0.8147   22.800   1.8573   15.815   1.4514   47.573   1.9521   39.640   1.8307 7.933792 2.676241 
1 1 1    7    2  -23 o   27.709   1.2986   7.6073   0.4997   10.065   1.1400   5.6888   0.8897   31.638   1.8016   23.780   1.8708 7.857866 2.597251 
1 1 1    7    2  -22 o   22.534   1.2959   5.0669   0.4104   4.3153   0.7618   5.9446   0.8897   20.733   1.8373   24.335   1.8281 -3.601875 2.591818 
1 1 1    7    2  -21 o   34.827   1.3140   11.904   0.6297   14.230   1.5237   10.265   1.0733   37.654   2.0233   31.999   1.6770 5.654703 2.627918 
1 1 1    7    2  -20 o   95.709   3.0166   92.484   4.0397   98.239   8.9753   87.774   7.3460   98.305   4.5650   93.114   3.9446 5.191422 6.033213 
1 1 1    7    2  -19 o   68.335   2.1690   43.383   1.9381   31.319   2.9862   65.691   5.5220   55.861   2.6729   80.809   3.4167 -24.94755 4.337982 
1 1 1    7    2  -18 o   25.881   1.1755   6.5350   0.4198   8.2858   1.0121   5.2940   0.7174   28.765   1.7592   22.996   1.5597 5.769045 2.351074 
1 1 1    7    2  -17 o   96.668   3.0146   93.754   4.0964   96.727   8.8307   91.182   7.6407   98.066   4.5025   95.271   4.0100 2.795166 6.029280 
1 1 1    7    2  -16 o   60.234   1.8378   36.170   1.5579   39.432   3.3699   33.366   2.8972   62.745   2.6854   57.723   2.5096 5.022572 3.675530 
1 1 1    7    2  -15 o  180.726   5.5570  329.552   14.167  332.421   27.310  326.459   29.440  181.609   7.5188  179.843   8.1848 1.765930 11.11409 
1 1 1    7    2  -14 o  121.080   3.7946  140.417   6.0836  116.190   9.6426  181.831   16.483  107.649   4.4788  134.511   6.1268 -26.86253 7.589291 
1 1 1    7    2  -13 o   94.265   2.9158   88.548   3.8688  100.169   8.3525   78.520   7.2070   99.994   4.1765   88.536   4.0701 11.45845 5.831682 
1 1 1    7    2  -12 o   46.001   1.5892   21.117   1.0310   22.488   2.1854   19.891   1.9519   47.411   2.3048   44.591   2.1887 2.820526 3.178382 
1 1 1    7    2  -11 o   59.173   1.9767   32.565   1.5249   47.196   4.3542   24.679   2.3467   68.677   3.1701   49.670   2.3623 19.00757 3.953454 
1 1 1    7    2  -10 o   98.615   3.0624   97.182   4.2437   94.786   7.9076   99.958   9.1588   97.312   4.0630   99.918   4.5832 -2.606476 6.124856 
1 1 1    7    2   -9 o   69.410   2.3096   47.146   2.2210   61.954   5.2217   36.185   3.8648   78.685   3.3181   60.135   3.2135 18.54970 4.619112 
1 1 1    7    2   -8 o  145.948   4.4731  213.467   9.2240  199.554   18.056  227.998   18.857  141.084   6.3991  150.812   6.2518 -9.728821 8.946199 
1 1 1    7    2   -7 o  138.281   4.0621  187.452   7.7444  226.001   18.646  160.066   13.246  150.154   6.2089  126.409   5.2394 23.74448 8.124122 
1 1 1    7    2   -6 o  189.595   5.5647  349.783   14.384  290.831   23.929  438.629   36.063  170.263   7.0269  208.927   8.6304 -38.66393 11.12933 
1 1 1    7    2   -5 o  195.439   7.4370  382.792   20.402  350.583   37.358  421.546   44.949  186.516   10.015  204.362   10.997 -17.84557 14.87406 
1 1 1    7    2   -4 o  310.315   12.589  991.749   55.151  1010.40  107.476  972.093  113.282  313.639   17.134  306.990   18.450 6.649078 25.17892 
1 1 1    7    2   -3 o   34.073   1.3978   11.535   0.6694   13.185   1.4625   10.143   1.2345   36.304   2.0143   31.842   1.9385 4.461418 2.795560 
1 1 1    7    2   -2 o  122.515   5.1092  147.594   8.6260  125.949   14.736  178.150   20.803  111.977   6.5801  133.053   7.8177 -21.07604 10.21839 
1 1 1    7    2   -1 o  290.927   12.363  873.305   50.862  868.199  101.103  878.475  102.354  290.100   17.426  291.753   17.541 -1.652283 24.72540 
1 1 1    7    2    0 o  209.826   8.7944  445.937   25.997  477.238   55.648  418.493   48.792  216.603   12.846  203.049   12.015 13.55389 17.58878 
1 1 1    7    2    1 o  202.811   8.2178  404.735   22.522  348.069   37.036  492.670   57.472  185.607   9.9769  220.016   13.061 -34.40926 16.43554 
1 1 1    7    2    2 o  157.260   5.9844  246.086   13.119  282.367   30.079  218.021   23.267  167.340   8.9874  147.180   7.9042 20.15930 11.96872 
1 1 1    7    2    3 o  153.975   6.2855  220.378   12.274  172.461   18.390  316.544   36.908  130.999   7.0191  176.950   10.429 -45.95012 12.57100 
1 1 1    7    2    4 o  302.856   12.322  938.329   52.180  889.958   94.675  997.724  116.251  294.829   16.056  310.883   18.697 -16.05469 24.64478 
1 1 1    7    2    5 o  199.751   7.6015  390.010   20.864  518.472   51.110  301.396   35.256  226.588   11.278  172.914   10.195 53.67377 15.20304 
1 1 1    7    2    6 o  180.323   5.3810  323.770   13.394  306.345   23.400  347.096   31.325  174.772   6.6945  185.875   8.4263 -11.10300 10.76193 
1 1 1    7    2    7 o  157.226   4.8889  238.960   10.312  201.900   16.705  298.733   26.943  141.939   5.8846  172.512   7.8089 -30.57338 9.777887 
1 1 1    7    2    8 o  132.978   4.3542  177.661   8.1077  182.593   15.148  171.983   17.445  134.995   5.6106  130.961   6.6602 4.033295 8.708441 
1 1 1    7    2    9 o  348.834   11.429  1239.98   55.971  1301.83  106.747  1171.80  117.669  358.418   14.891  339.250   17.343 19.16803 22.85868 
1 1 1    7    2   10 o  245.640   8.1084  601.142   27.204  564.222   46.395  653.480   65.769  236.876   9.7930  254.404   12.926 -17.52788 16.21687 
1 1 1    7    2   11 o  123.145   4.1830  151.637   7.2667  168.023   15.265  136.749   13.869  129.481   5.8946  116.809   5.9366 12.67207 8.365955 
1 1 1    7    2   12 o   80.440   2.5185   55.731   2.4472   99.730   8.3025   37.342   3.4700   99.793   4.1598   61.087   2.8402 38.70600 5.036950 
1 1 1    7    2   13 o  147.235   4.5487  217.041   9.3934  208.979   17.300  226.619   20.553  144.294   5.9947  150.176   6.8430 -5.882217 9.097459 
1 1 1    7    2   14 o  105.239   3.4026  110.637   5.0394  119.365   10.888  103.116   9.3813  109.075   4.9912  101.403   4.6257 7.672081 6.805117 
1 1 1    7    2   15 o   87.787   2.7779   75.533   3.3338   88.947   8.2024   66.347   5.6165   94.187   4.3543   81.386   3.4505 12.80087 5.555719 
1 1 1    7    2   16 o  116.673   3.6175  136.622   5.9268  141.120   12.851  132.773   11.000  118.409   5.4267  114.937   4.7850 3.472488 7.234990 
1 1 1    7    2   17 o  143.666   4.4425  208.850   9.0184  199.737   18.084  217.916   17.990  140.499   6.4357  146.834   6.1258 -6.335175 8.885039 
1 1 1    7    2   18 o   21.673   1.2371   4.7553   0.3672   3.1920   0.6951   6.5063   0.7785   17.851   1.9470   25.494   1.5269 -7.643135 2.474273 
1 1 1    7    2   19 o   39.458   1.3974   15.618   0.7785   14.670   1.5626   16.560   1.5515   38.260   2.0421   40.657   1.9080 -2.396385 2.794780 
1 1 1    7    2   20 o  136.251   4.5296  189.262   8.5963  167.122   15.204  218.066   19.780  127.487   5.9628  145.015   6.8201 -17.52749 9.059129 
1 1 1    7    2   21 o   22.330   1.3666   4.9587   0.4236   6.6008   0.9454   3.6257   0.7674   25.653   1.8426   19.007   2.0188 6.646399 2.733245 
1 1 1    7    2   22 o   35.460   1.3825   12.584   0.6910   13.774   1.4736   11.533   1.3013   37.030   1.9898   33.889   1.9199 3.140694 2.764982 
1 1 1    7    2   23 o   49.611   1.6011   24.829   1.1232   24.779   2.2244   24.880   2.2689   49.565   2.2439   49.658   2.2845 -0.9223938E-01 3.202176 
1 1 1    7    2   24 o   24.162   1.5407   5.8667   0.5242   5.3941   0.9787   6.4117   1.1289   23.125   2.1162   25.199   2.2399 -2.074100 3.081455 
1 1 1    7    2   25 o   22.359   1.6019   5.0648   0.5023   4.1373   0.9620   6.0781   1.0510   20.201   2.3811   24.517   2.1434 -4.315577 3.203771 
1 1 1    7    2   26 o   22.103   1.4624   4.9577   0.4560   5.3997   0.9176   4.5210   0.9064   23.095   1.9864   21.111   2.1468 1.983961 2.924838 
1 1 1    7    2   27 o   15.030   2.0836   2.4464   0.4295   3.2531   0.8508   1.6238   0.8675   17.816   2.3878   12.243   3.4153 5.573318 4.167230 
1 1 1    7    2   28 o   11.657   2.6148   1.4455   0.4797   1.1845   0.8675   1.7684   1.0733   10.648   3.5114   12.667   3.8754 -2.018616 5.229605 
1 1 1    7    2   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3  -27 o   16.530   3.2462   3.1519   0.7673   3.4255   1.2178   2.6859   2.0742   17.622   3.5800   15.437   5.4161 2.185109 6.492351 
1 1 1    7    3  -26 o   13.723   2.9354   1.9434   0.6245   3.0140   1.4625   1.1455   1.0899   16.444   4.3709   11.001   3.9194 5.443199 5.870779 
1 1 1    7    3  -25 o   12.515   2.2894   1.6662   0.4067   1.0455   1.1344   2.0131   0.6339   10.937   3.9884   14.094   2.2491 -3.156369 4.578788 
1 1 1    7    3  -24 o   5.3288   1.6933  -0.3858   0.2056   0.3893   0.7118  -0.7007   0.2892   7.8980   3.0971   2.7596   1.3701 5.138405 3.386610 
1 1 1    7    3  -23 f   29.646   1.1980   8.3916   0.4708   11.189   1.2790   6.7621   0.7452   33.337   1.9183   25.955   1.4355 7.382101 2.395931 
1 1 1    7    3  -22 o   20.752   1.3301   4.3329   0.3800   4.2763   0.8731   4.3764   0.6729   20.619   2.1171   20.885   1.6109 -0.2654190 2.660297 
1 1 1    7    3  -21 o   7.9711   1.9343   0.5278   0.2785   0.1001   0.6896   0.8175   0.4671   7.0484   2.9401   8.8938   2.5143 -1.845459 3.868560 
1 1 1    7    3  -20 o   57.540   1.8657   33.236   1.5100   34.022   3.2365   32.548   2.8305   58.161   2.7823   56.920   2.4864 1.240700 3.731422 
1 1 1    7    3  -19 o   41.130   1.4292   16.891   0.8280   14.887   1.5571   19.168   1.7684   38.534   2.0204   43.726   2.0221 -5.191975 2.858466 
1 1 1    7    3  -18 o   64.700   2.0573   41.898   1.8669   43.826   4.0873   40.278   3.4366   66.048   3.0942   63.352   2.7123 2.696087 4.114673 
1 1 1    7    3  -17 o   90.782   2.7077   82.381   3.4526   90.554   7.5740   75.534   6.3450   94.874   3.9916   86.690   3.6596 8.183243 5.415303 
1 1 1    7    3  -16 o  156.961   4.8474  247.295   10.677  286.193   23.612  215.185   19.491  168.085   7.0237  145.837   6.6824 22.24716 9.694745 
1 1 1    7    3  -15 o  200.308   6.1823  406.509   17.498  432.528   35.595  381.351   34.417  206.650   8.6125  193.965   8.8718 12.68546 12.36464 
1 1 1    7    3  -14 o  310.078   10.826  987.056   46.798  1051.69  105.530  935.558   84.087  318.307   16.577  301.848   13.929 16.45972 21.65165 
1 1 1    7    3  -13 o   95.147   2.9496   90.493   3.9589  100.041   8.3414   81.868   7.5350   99.911   4.1744   90.382   4.1684 9.528923 5.899262 
1 1 1    7    3  -12 o  202.229   6.4997  412.392   18.589  412.854   37.169  411.931   37.186  202.343   9.1847  202.114   9.1992 0.2290039 12.99939 
1 1 1    7    3  -11 o  228.018   7.0221  522.499   22.461  503.825   41.412  544.631   49.081  223.696   9.2563  232.340   10.562 -8.644119 14.04424 
1 1 1    7    3  -10 o  292.942   9.0209  866.091   37.183  852.128   69.956  881.934   79.371  290.587   12.037  295.296   13.439 -4.709015 18.04172 
1 1 1    7    3   -9 o  377.765   11.648  1450.50   62.152  1492.98  122.329  1406.62  126.344  383.576   15.946  371.954   16.984 11.62195 23.29637 
1 1 1    7    3   -8 o  215.157   6.2885  464.643   19.112  482.593   39.677  447.960   36.874  219.144   9.0527  211.170   8.7310 7.973923 12.57705 
1 1 1    7    3   -7 o  170.113   5.2001  287.375   12.393  336.436   27.710  247.678   22.422  183.097   7.5671  157.130   7.1347 25.96695 10.40024 
1 1 1    7    3   -6 o  175.385   5.3617  308.684   13.287  328.756   27.026  289.273   26.136  181.003   7.4657  169.768   7.6977 11.23497 10.72334 
1 1 1    7    3   -5 o  137.886   4.1053  189.633   7.8540  182.815   13.963  198.397   17.951  135.097   5.1680  140.675   6.3802 -5.578293 8.210629 
1 1 1    7    3   -4 o  147.499   4.3104  202.067   8.3597  308.664   23.506  143.233   12.974  175.432   6.6995  119.565   5.4253 55.86694 8.620729 
1 1 1    7    3   -3 o  122.158   3.7624  135.648   5.6318  106.547   8.1857  199.820   18.051  103.164   3.9673  141.152   6.3941 -37.98808 7.524895 
1 1 1    7    3   -2 o  102.534   4.2899   86.060   4.8199   59.936   6.4395  163.803   19.163   77.365   4.1618  127.703   7.5029 -50.33775 8.579865 
1 1 1    7    3   -1 o  109.208   4.3401  119.725   6.6963  115.022   13.507  124.348   13.279  107.071   6.3077  111.346   5.9632 -4.275513 8.680263 
1 1 1    7    3    0 o  106.936   4.0499  114.592   6.1197  118.231   12.623  111.168   11.878  108.578   5.8130  105.294   5.6405 3.283958 8.099769 
1 1 1    7    3    1 o  145.231   5.5254  206.431   11.001  253.939   27.054  173.873   18.540  158.874   8.5142  131.588   7.0447 27.28580 11.05082 
1 1 1    7    3    2 o  170.964   6.4830  294.180   15.672  298.227   31.747  290.236   30.952  172.118   9.2225  169.810   9.1138 2.308411 12.96593 
1 1 1    7    3    3 o  301.047   8.8180  916.010   37.525  937.777   76.802  895.214   73.376  304.505   12.611  297.589   12.328 6.916504 17.63594 
1 1 1    7    3    4 o  295.852   9.4991  885.575   39.744  886.638   79.593  884.514   79.382  296.027   13.444  295.677   13.424 0.3497314 18.99812 
1 1 1    7    3    5 o  123.528   3.8399  147.921   6.3912  126.383   10.443  181.892   16.471  112.345   4.6479  134.710   6.1136 -22.36596 7.679841 
1 1 1    7    3    6 o  259.451   7.9786  676.618   29.045  653.347   53.630  704.112   63.361  254.730   10.527  264.172   11.992 -9.442093 15.95711 
1 1 1    7    3    7 o  200.215   5.9029  403.475   16.662  431.755   32.893  374.444   33.766  207.383   7.9305  193.048   8.7455 14.33484 11.80574 
1 1 1    7    3    8 o   47.779   1.6456   22.479   1.0948   28.817   2.5024   17.550   1.9463   53.672   2.3312   41.886   2.3233 11.78619 3.291255 
1 1 1    7    3    9 o  316.875   11.581  1003.26   48.191  946.480   77.675  1096.08  126.961  306.225   12.683  327.526   19.382 -21.30011 23.16264 
1 1 1    7    3   10 o  323.082   11.447  1056.77   48.509  1041.67   79.099  1080.71  125.438  321.217   12.312  324.946   19.301 -3.728973 22.89396 
1 1 1    7    3   11 o  110.901   3.5931  120.884   5.2994  111.964   8.6305  135.075   13.730  105.743   4.0809  116.060   5.9150 -10.31708 7.186201 
1 1 1    7    3   12 o  132.347   4.2953  175.706   8.0055  201.322   16.655  151.997   15.415  141.645   5.8791  123.048   6.2638 18.59767 8.590620 
1 1 1    7    3   13 o   16.333   1.4027   2.7239   0.2796   4.9993   0.6729   1.1066   0.4782   22.356   1.5049   10.311   2.3677 12.04498 2.805492 
1 1 1    7    3   14 o  139.082   4.7463  194.734   9.3032  196.623   17.817  192.669   19.469  139.831   6.3710  138.333   7.0369 1.497925 9.492531 
1 1 1    7    3   15 o  106.137   3.6389  113.107   5.4323  112.164   10.221  114.177   11.595  105.694   4.8352  106.581   5.4393 -0.8872223 7.277708 
1 1 1    7    3   16 o  144.585   4.6743  211.244   9.5470  203.646   18.434  219.406   19.802  141.919   6.4947  147.250   6.7241 -5.330948 9.348499 
1 1 1    7    3   17 o   66.297   2.2067   43.638   2.0436   49.731   4.6378   38.837   3.6535   70.376   3.2950   62.218   2.9361 8.157581 4.413359 
1 1 1    7    3   18 o   59.496   1.9159   35.548   1.6080   34.895   3.3310   36.157   3.1086   58.958   2.8249   60.034   2.5890 -1.075386 3.831823 
1 1 1    7    3   19 o  100.089   3.1319  101.457   4.4221  100.169   9.1755  102.655   8.5360   99.424   4.6143  100.755   4.2360 -1.330276 6.263875 
1 1 1    7    3   20 o   54.619   1.8698   29.965   1.4430   29.022   2.7971   30.969   2.9807   53.737   2.6026   55.501   2.6852 -1.763660 3.739529 
1 1 1    7    3   21 o   63.748   1.9565   40.954   1.7615   37.831   3.4311   44.248   3.6202   61.245   2.8011   66.250   2.7322 -5.004841 3.912924 
1 1 1    7    3   22 o   21.186   1.3459   4.5062   0.4025   4.4209   0.7730   4.5989   0.8397   20.980   1.8422   21.391   1.9627 -0.4117146 2.691799 
1 1 1    7    3   23 o   71.857   1.8734   51.589   1.8607   58.228   4.3876   46.701   3.2309   75.728   2.8969   67.987   2.3761 7.740524 3.746745 
1 1 1    7    3   24 o   18.420   1.7409   3.5234   0.4195   2.1020   0.7730   5.2106   0.9176   14.124   2.8362   22.717   2.0195 -8.592586 3.481751 
1 1 1    7    3   25 o   9.9293   2.3437   0.9652   0.3862   0.9509   0.7952   0.9787   0.7507   9.9237   3.3619   9.9350   3.2665 -0.1123810E-01 4.687461 
1 1 1    7    3   26 o   14.533   2.0655   2.2490   0.4124   1.9463   0.8842   2.5135   0.7730   13.401   3.3133   15.664   2.4673 -2.263001 4.131047 
1 1 1    7    3   27 o   12.232   2.5526   1.5882   0.4895   2.3523   1.0566   0.9287   0.9120   14.536   3.6392   9.9278   3.5804 4.608254 5.105134 
1 1 1    7    3   28 o   16.505   3.6516   0.0000   0.0000  ?   ?    3.0474   1.1734  ?   ?    16.505   3.6516      ?      ? 
1 1 1    7    3   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4  -29 o   14.253   3.5976   2.3907   0.8581   3.2976   2.3022   1.8518   1.3680   15.844   5.6911   12.662   4.4027 3.181765 7.195282 
1 1 1    7    4  -28 o   10.583   2.8595   0.9807   0.5965   0.6617   1.1177   1.3457   1.2790   9.6171   3.8459   11.550   4.2326 -1.932808 5.718960 
1 1 1    7    4  -27 o   12.773   5.1804   1.2290   2.0687   1.2290   2.0687  ?   ?    12.773   5.1804  ?   ?       ?      ? 
1 1 1    7    4  -26 o   23.201   1.8690   5.2955   0.5821   3.2309   0.9620   8.4582   1.4736   17.707   2.7165   28.695   2.5677 -10.98810 3.738022 
1 1 1    7    4  -25 o   30.322   1.4330   9.5362   0.5820   7.9632   1.3402   10.744   1.0288   27.985   2.3945   32.659   1.5750 -4.674080 2.866038 
1 1 1    7    4  -24 o   18.318   1.3712   3.4701   0.3427   2.6192   0.7174   4.2485   0.6562   16.087   2.2296   20.549   1.5967 -4.461329 2.742343 
1 1 1    7    4  -23 o   11.674   2.1239   1.4411   0.3572   1.7461   0.7062   1.1289   0.7229   12.868   2.8213   10.481   3.1754 2.386763 4.247715 
1 1 1    7    4  -22 o   8.2266   2.1339   0.5431   0.3185   0.4171   0.7897   0.6284   0.5338   8.2969   3.2598   8.1562   2.7546 0.1406879 4.267757 
1 1 1    7    4  -21 o   21.617   1.4234   4.7045   0.4338   5.1383   0.8675   4.2708   0.8675   22.620   1.9176   20.614   2.1042 2.006552 2.846879 
1 1 1    7    4  -20 o   72.278   2.4145   52.185   2.4351   60.002   5.5609   46.094   4.3320   76.990   3.6115   67.567   3.2057 9.422951 4.829002 
1 1 1    7    4  -19 o   45.708   1.5483   20.886   0.9969   18.468   1.8740   23.634   2.1298   42.894   2.1845   48.523   2.1947 -5.629101 3.096557 
1 1 1    7    4  -18 o   94.586   2.9674   90.304   3.9569   90.176   8.2858   90.421   7.5740   94.482   4.3848   94.690   3.9993 -0.2082214 5.934782 
1 1 1    7    4  -17 f   47.366   1.5585   22.122   1.0287   27.115   2.3690   18.290   1.8184   52.010   2.2774   42.722   2.1282 9.287888 3.117017 
1 1 1    7    4  -16 o   80.843   2.5395   65.649   2.8946   65.941   5.5498   65.330   6.0503   81.047   3.4238   80.639   3.7515 0.4081345 5.078996 
1 1 1    7    4  -15 o   96.247   2.9918   93.009   4.0677   99.969   8.3581   86.411   7.9243   99.757   4.1892   92.737   4.2724 7.019196 5.983596 
1 1 1    7    4  -14 o  165.349   5.0817  274.817   11.850  304.366   25.063  248.317   22.477  173.750   7.2124  156.948   7.1607 16.80205 10.16341 
1 1 1    7    4  -13 o   87.162   2.6996   75.606   3.3073   86.806   7.2236   66.147   6.1003   93.073   3.8806   81.252   3.7540 11.82108 5.399228 
1 1 1    7    4  -12 o  300.798   9.3978  915.484   39.242  844.109   69.178  1009.05   90.682  287.974   12.011  313.622   14.457 -25.64734 18.79569 
1 1 1    7    4  -11 o  222.784   7.3256  501.503   22.699  500.366   41.073  502.907   50.743  222.747   9.2196  222.821   11.387 -0.7379150E-01 14.65115 
1 1 1    7    4  -10 o  128.559   4.3390  157.143   7.1842  132.661   11.050  202.645   20.536  115.069   4.8013  142.048   7.2287 -26.97862 8.677916 
1 1 1    7    4   -9 o  161.834   5.4254  250.401   11.369  213.473   17.617  317.590   32.053  145.932   6.0360  177.735   9.0171 -31.80312 10.85089 
1 1 1    7    4   -8 o  213.977   6.6653  439.704   18.906  364.991   30.029  566.702   51.044  190.701   7.8733  237.252   10.757 -46.55081 13.33070 
1 1 1    7    4   -7 o  351.998   10.853  1255.89   53.841  1252.34  102.677  1259.80  113.198  351.703   14.597  352.292   16.066 -0.5892639 21.70689 
1 1 1    7    4   -6 f  343.632   10.233  1195.08   49.140  1187.58   90.104  1204.07  108.088  342.825   13.141  344.439   15.690 -1.613708 20.46664 
1 1 1    7    4   -5 o   73.568   2.3065   48.976   2.0726   38.298   3.0029   72.765   6.6898   61.874   2.4266   85.261   3.9231 -23.38735 4.612938 
1 1 1    7    4   -4 o  223.780   6.6268  503.521   20.745  503.602   38.248  503.424   45.333  223.903   8.5412  223.657   10.134 0.2457275 13.25361 
1 1 1    7    4   -3 o  133.987   4.1662  173.021   7.4633  145.679   12.023  217.777   19.680  120.605   4.9843  147.369   6.6772 -26.76396 8.332360 
1 1 1    7    4   -2 o  144.706   4.2227  209.839   8.6404  207.445   17.072  212.294   17.495  143.872   5.9331  145.540   6.0103 -1.667679 8.445381 
1 1 1    7    4   -1 o  210.460   6.1343  444.625   18.239  460.489   37.770  429.809   35.273  214.071   8.8218  206.850   8.5262 7.221100 12.26867 
1 1 1    7    4    0 o  317.903   10.828  1026.17   48.622  1085.73   97.411  966.821   97.077  327.246   14.883  308.560   15.731 18.68616 21.65570 
1 1 1    7    4    1 o  324.051   10.419  1063.93   47.727  1041.09   93.396  1087.80   97.605  320.544   14.568  327.558   14.899 -7.013947 20.83780 
1 1 1    7    4    2 o  236.631   6.9134  560.112   22.984  613.331   50.315  515.358   42.313  246.860   10.191  226.402   9.3447 20.45819 13.82681 
1 1 1    7    4    3 o  245.960   7.1815  606.705   24.879  651.695   53.402  567.464   46.578  254.414   10.495  237.507   9.8057 16.90753 14.36301 
1 1 1    7    4    4 o  195.278   5.6967  382.343   15.707  399.891   32.815  366.231   30.129  199.553   8.2221  191.002   7.8871 8.551193 11.39340 
1 1 1    7    4    5 o  101.127   2.9694  102.117   4.2341  108.499   8.9920   96.437   8.0022  104.103   4.3188   98.152   4.0764 5.950676 5.938801 
1 1 1    7    4    6 o  465.677   20.026  2255.80  130.597  2043.37  236.423  2517.96  291.765  442.575   26.710  488.779   29.846 -46.20364 40.05273 
1 1 1    7    4    7 o  301.870   10.094  892.490   40.310  786.342   64.518  1069.24  107.431  279.333   11.549  324.407   16.558 -45.07443 20.18763 
1 1 1    7    4    8 o  262.835   8.4610  685.496   29.686  641.224   48.741  754.467   75.934  252.536   9.6504  273.134   13.901 -20.59790 16.92206 
1 1 1    7    4    9 o  277.129   8.8623  772.017   33.411  751.603   57.144  800.756   80.444  273.171   10.459  281.087   14.309 -7.915741 17.72457 
1 1 1    7    4   10 o  209.915   6.4930  446.084   18.642  460.411   32.837  427.268   43.125  214.053   7.6703  205.776   10.479 8.277954 12.98598 
1 1 1    7    4   11 o  246.442   7.7991  603.912   25.174  567.687   40.400  663.807   66.798  237.407   8.5086  255.478   13.073 -18.07100 15.59817 
1 1 1    7    4   12 o   97.502   3.1185   95.467   4.1948   96.654   7.4683   93.946   9.5703   98.225   3.8016   96.779   4.9444 1.445641 6.236955 
1 1 1    7    4   13 o   58.067   1.9504   32.975   1.5680   43.303   3.7036   25.391   2.7193   65.769   2.8156   50.364   2.6996 15.40461 3.900712 
1 1 1    7    4   14 o  124.359   4.2444  154.971   7.4387  173.996   15.826  138.100   14.036  131.533   6.0161  117.185   5.9887 14.34760 8.488737 
1 1 1    7    4   15 o   59.782   2.0982   34.077   1.6909   47.590   4.4265   25.725   2.7360   68.893   3.2126   50.672   2.6997 18.22166 4.196317 
1 1 1    7    4   16 o   80.988   2.7986   62.494   3.0419   87.996   8.0689   47.062   4.8825   93.518   4.3141   68.457   3.5661 25.06024 5.597177 
1 1 1    7    4   17 o   42.918   1.5447   18.377   0.9335   16.827   1.7406   20.169   2.0131   40.979   2.1238   44.858   2.2438 -3.879826 3.089485 
1 1 1    7    4   18 o   64.129   2.1467   40.421   1.9005   34.177   3.2587   49.159   4.5600   58.341   2.7928   69.917   3.2610 -11.57558 4.293448 
1 1 1    7    4   19 o   59.441   2.0004   35.329   1.6704   32.031   3.0696   39.266   3.6646   56.432   2.7198   62.451   2.9340 -6.019253 4.000706 
1 1 1    7    4   20 o   78.390   2.5756   61.635   2.8236   69.395   6.3617   55.442   5.0771   82.729   3.8449   74.051   3.4281 8.678535 5.151237 
1 1 1    7    4   21 o   54.501   1.7693   29.894   1.3621   30.746   2.8249   29.100   2.6303   55.242   2.5569   53.760   2.4463 1.482109 3.538670 
1 1 1    7    4   22 o   8.8454   2.0189   0.7075   0.2977   1.2067   0.6729   0.3114   0.5338   10.749   3.0109   6.9422   2.6903 3.806443 4.037779 
1 1 1    7    4   23 o   8.2272   2.1931   0.4325   0.3665   0.8119   0.6840  -0.0056   0.7897   9.2307   3.1179   7.2237   3.0851 2.007014 4.386297 
1 1 1    7    4   24 o   12.434   1.9163   1.6428   0.3391   0.9787   0.6896   2.2855   0.6673   9.8405   3.1242   15.028   2.2202 -5.187943 3.832682 
1 1 1    7    4   25 o   16.321   2.0432   3.1063   0.4515   0.8175   0.9287   5.2718   0.8786   9.8045   3.6053   22.837   1.9237 -13.03224 4.086448 
1 1 1    7    4   26 o   33.241   1.1508   11.119   0.5359   11.823   1.1845   10.538   0.9787   34.173   1.7331   32.310   1.5146 1.863152 2.301634 
1 1 1    7    4   27 o   24.968   1.3397   6.5089   0.4567   4.9047   0.9509   7.9910   0.8786   21.859   2.1751   28.077   1.5647 -6.217634 2.679433 
1 1 1    7    4   28 o   16.671   2.4858   3.0830   0.5611   3.5201   1.2679   2.7360   1.0065   17.652   3.7090   15.690   3.3106 1.962349 4.971635 
1 1 1    7    4   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5  -27 f   13.033   4.6880   1.7795   1.5626   1.7795   1.5626  ?   ?    13.033   4.6880  ?   ?       ?      ? 
1 1 1    7    5  -26 o   9.8936   3.0387   0.1620   0.7049  -0.2669   2.1410   0.3726   1.0510   10.892   4.8489   8.8947   3.6636 1.997669 6.077344 
1 1 1    7    5  -25 o   19.721   1.5855   3.9929   0.4363   3.6480   0.9287   4.2986   0.8230   18.873   2.4603   20.569   2.0006 -1.696424 3.171063 
1 1 1    7    5  -24 o   20.961   1.2454   4.4446   0.3653   4.2485   0.7841   4.6156   0.6840   20.512   1.9113   21.411   1.5973 -0.8989525 2.490884 
1 1 1    7    5  -23 f   30.173   1.1484   9.1703   0.4888   8.9920   1.0121   9.3368   0.9454   29.881   1.6935   30.465   1.5515 -0.5847416 2.296808 
1 1 1    7    5  -22 o   50.979   1.4933   26.082   1.0703   24.184   1.9797   28.316   2.3300   48.988   2.0206   52.970   2.1994 -3.982117 2.986629 
1 1 1    7    5  -21 o   10.986   1.9297   1.2661   0.3154   0.7174   0.7285   1.6850   0.5561   9.0343   3.2057   12.938   2.1490 -3.903979 3.859370 
1 1 1    7    5  -20 o   20.733   1.2344   4.2484   0.3570   5.1661   0.8175   3.5367   0.6339   22.689   1.8014   18.777   1.6881 3.911821 2.468776 
1 1 1    7    5  -19 o   83.341   2.6208   70.248   3.0858   68.032   6.2505   72.409   6.0948   82.017   3.8105   84.665   3.5993 -2.648224 5.241677 
1 1 1    7    5  -18 o   70.376   2.2309   49.917   2.2122   50.020   4.2207   49.804   4.6489   70.480   2.9943   70.273   3.3078 0.2065659 4.461728 
1 1 1    7    5  -17 o   8.4249   1.7992   0.7110   0.2330   0.5839   0.4449   0.8508   0.4894   7.7579   2.5141   9.0919   2.5745 -1.334043 3.598446 
1 1 1    7    5  -16 o   73.952   2.4405   54.608   2.5322   65.725   5.5220   45.194   4.6767   80.860   3.4146   67.044   3.4878 13.81600 4.880995 
1 1 1    7    5  -15 o   67.782   2.2714   46.241   2.1588   48.274   4.0817   43.959   4.5822   69.386   2.9413   66.178   3.4620 3.208244 4.542809 
1 1 1    7    5  -14 o   36.984   1.4159   12.225   0.6399   9.1755   0.9231   19.113   2.0853   30.282   1.5242   43.686   2.3867 -13.40413 2.831900 
1 1 1    7    5  -13 o  137.497   4.4130  189.208   8.2492  184.072   14.086  196.467   19.908  135.385   5.2021  139.609   7.1300 -4.223892 8.826022 
1 1 1    7    5  -12 o  185.923   6.1883  343.469   15.576  315.921   26.025  384.532   38.793  177.082   7.3483  194.764   9.9590 -17.68178 12.37657 
1 1 1    7    5  -11 o  153.559   5.0685  236.182   10.737  228.370   18.840  246.532   24.963  150.742   6.2492  156.376   7.9817 -5.633804 10.13707 
1 1 1    7    5  -10 o  185.552   6.1570  342.598   15.563  319.708   26.375  375.546   37.964  178.293   7.3967  192.811   9.8450 -14.51886 12.31397 
1 1 1    7    5   -9 o  133.449   4.3684  170.016   7.4035  147.570   11.283  212.850   21.532  121.361   4.6486  145.537   7.3974 -24.17626 8.736730 
1 1 1    7    5   -8 o  160.019   4.8271  249.945   10.358  221.269   16.905  295.318   26.748  148.574   5.6892  171.464   7.7999 -22.89000 9.654275 
1 1 1    7    5   -7 o   91.921   2.7368   84.421   3.5441   96.460   7.4405   73.471   6.7676   98.170   3.7896   85.673   3.9497 12.49644 5.473686 
1 1 1    7    5   -6 o  425.566   13.172  1848.90   79.143  1886.44  154.449  1809.45  162.318  430.302   17.947  420.829   19.285 9.472778 26.34403 
1 1 1    7    5   -5 f   86.911   2.6549   71.598   2.9921   59.702   4.6267   93.373   8.4693   77.247   2.9947   96.576   4.3848 -19.32902 5.309867 
1 1 1    7    5   -4 o  231.162   7.0798  537.881   23.107  549.113   45.088  526.074   47.396  233.688   9.6470  228.636   10.365 5.051682 14.15966 
1 1 1    7    5   -3 o  281.287   8.2213  796.966   32.669  826.030   67.726  769.881   63.111  286.196   11.832  276.378   11.417 9.818085 16.44260 
1 1 1    7    5   -2 o  265.330   7.7536  709.102   29.089  699.397   57.394  719.077   58.985  263.503   10.891  267.158   11.039 -3.655029 15.50716 
1 1 1    7    5   -1 o  230.331   6.7292  530.867   21.794  578.113   47.424  490.690   40.328  239.716   9.8916  220.947   9.1261 18.76874 13.45846 
1 1 1    7    5    0 o  383.008   13.086  1490.44   70.549  1695.60  152.047  1312.84  131.621  407.406   18.660  358.610   18.352 48.79611 26.17229 
1 1 1    7    5    1 o  231.226   6.7651  528.691   21.691  621.716   50.983  459.805   37.753  248.535   10.257  213.916   8.8243 34.61917 13.53017 
1 1 1    7    5    2 o  186.896   5.4746  342.640   14.088  414.778   34.088  291.826   24.012  203.222   8.3870  170.570   7.0388 32.65256 10.94924 
1 1 1    7    5    3 o  167.310   4.8784  280.713   11.542  283.507   23.311  277.974   22.861  168.132   6.9325  166.488   6.8656 1.644135 9.756850 
1 1 1    7    5    4 o  337.101   9.8811  1149.30   47.096  1168.39   95.720  1130.81   92.712  339.826   14.084  334.377   13.863 5.449493 19.76216 
1 1 1    7    5    5 o  228.239   6.6601  522.651   21.451  549.997   45.138  497.886   40.878  233.889   9.6495  222.589   9.1825 11.29941 13.32028 
1 1 1    7    5    6 o  110.628   3.2709  117.914   4.8966  152.225   12.590   96.076   8.0133  123.285   5.1060   97.971   4.0896 25.31498 6.541898 
1 1 1    7    5    7 o   82.232   2.7213   67.587   3.1083   66.798   5.5832   68.577   7.0123   81.700   3.4169   82.765   4.2363 -1.064789 5.442539 
1 1 1    7    5    8 o  106.961   3.5799  112.395   5.1677  102.488   8.5694  127.445   13.018  101.169   4.2352  112.753   5.7728 -11.58376 7.159773 
1 1 1    7    5    9 o  107.515   3.7756   96.451   4.4421   70.512   5.9557  172.572   17.478   83.924   3.5483  131.106   6.6656 -47.18150 7.551188 
1 1 1    7    5   10 o  194.770   5.9994  385.444   16.115  409.734   29.234  355.604   35.912  201.864   7.2410  187.675   9.5677 14.18906 11.99885 
1 1 1    7    5   11 o  240.061   7.6130  576.220   24.037  545.949   38.860  625.309   63.016  232.618   8.3527  247.504   12.730 -14.88641 15.22596 
1 1 1    7    5   12 o  201.464   6.2258  413.278   17.241  434.219   30.902  386.851   38.999  207.585   7.4432  195.344   9.9821 12.24161 12.45164 
1 1 1    7    5   13 o   76.398   2.4973   57.727   2.5669   54.464   4.2708   62.644   6.4340   73.751   2.8954   79.045   4.0698 -5.293922 4.994700 
1 1 1    7    5   14 o  130.347   4.4645  171.814   8.2186  180.107   16.316  163.396   16.560  133.562   6.1079  127.132   6.5131 6.429924 8.928974 
1 1 1    7    5   15 o  102.000   3.5108  104.653   5.0273  102.160   9.3312  107.565   10.899  100.736   4.6315  103.264   5.2774 -2.527893 7.021550 
1 1 1    7    5   16 o   60.791   2.1392   36.968   1.8324   41.657   3.9038   32.821   3.4533   64.410   3.0304   57.172   3.0201 7.237217 4.278368 
1 1 1    7    5   17 o   41.782   1.6231   16.210   0.8798   12.228   1.3457   23.728   2.5413   34.936   1.9260   48.627   2.6131 -13.69108 3.246179 
1 1 1    7    5   18 o   79.707   3.0066   64.762   3.3479   68.755   6.2950   60.225   7.1513   82.453   3.8173   76.961   4.6461 5.491638 6.013150 
1 1 1    7    5   19 o   56.249   1.9086   31.501   1.5014   35.773   3.3866   28.099   2.6970   59.623   2.8400   52.874   2.5504 6.748550 3.817123 
1 1 1    7    5   20 o   52.283   1.7248   27.406   1.2704   25.235   2.3801   29.890   2.7249   50.081   2.3762   54.486   2.5005 -4.405228 3.449509 
1 1 1    7    5   21 o   18.276   1.8424   3.4383   0.4190   0.7674   0.6896   7.5740   1.0677   9.1055   3.1296   27.447   1.9450 -18.34174 3.684778 
1 1 1    7    5   22 o   16.976   1.4791   2.9693   0.3425   2.4134   0.7452   3.4422   0.6339   15.450   2.4115   18.502   1.7132 -3.051521 2.958109 
1 1 1    7    5   23 o   48.654   1.3914   23.825   0.9538   25.419   2.0409   22.427   1.7906   50.161   2.0343   47.147   1.8990 3.013512 2.782897 
1 1 1    7    5   24 o   29.156   1.2772   8.6906   0.5162   7.2348   1.0788   10.026   0.9898   26.752   2.0163   31.561   1.5682 -4.808403 2.554346 
1 1 1    7    5   25 o   19.204   1.6079   3.8517   0.4200   3.0807   0.9120   4.5099   0.7785   17.314   2.6337   21.094   1.8454 -3.779690 3.215886 
1 1 1    7    5   26 o   20.795   1.5877   4.4760   0.4584   3.3922   0.8897   5.6277   0.9454   18.124   2.4546   23.466   2.0143 -5.341827 3.175333 
1 1 1    7    5   27 o   14.922   2.7907   2.4970   0.5927   2.1410   1.0733   2.9362   1.3235   13.806   3.7783   16.037   4.1081 -2.230611 5.581419 
1 1 1    7    5   28 o   11.162   4.3244   1.1845   1.3791   1.1845   1.3791  ?   ?    11.162   4.3244  ?   ?       ?      ? 
1 1 1    7    5   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6  -26 o   10.113   4.2754   0.0000   0.0000  ?   ?    0.3559   1.4903  ?   ?    10.113   4.2754      ?      ? 
1 1 1    7    6  -25 o   26.459   1.2337   7.1693   0.4527   6.2727   0.9676   7.9577   0.8508   24.845   1.9473   28.072   1.5154 -3.226948 2.467450 
1 1 1    7    6  -24 o   26.603   1.3272   7.2800   0.4835   5.0660   0.9454   9.5981   0.9898   22.350   2.1149   30.855   1.6040 -8.505375 2.654341 
1 1 1    7    6  -23 o   23.777   1.4135   5.7571   0.4686   6.3283   0.8897   5.1216   0.9898   25.058   1.7754   22.496   2.2000 2.562164 2.827032 
1 1 1    7    6  -22 o   37.535   1.2622   14.118   0.6671   12.418   1.2512   16.060   1.4292   35.125   1.7811   39.945   1.7889 -4.819633 2.524369 
1 1 1    7    6  -21 o   32.609   1.2130   10.561   0.5522   8.3303   0.9954   13.341   1.2401   28.786   1.7290   36.431   1.7019 -7.645422 2.426099 
1 1 1    7    6  -20 o   52.952   1.5886   27.548   1.1503   23.879   1.9352   32.926   2.8361   48.744   1.9851   57.159   2.4809 -8.414799 3.177277 
1 1 1    7    6  -19 o   20.720   1.2388   4.3320   0.3509   6.0836   0.7618   2.8361   0.6506   24.633   1.5464   16.806   1.9357 7.826618 2.477525 
1 1 1    7    6  -18 o   11.893   1.6576   1.4887   0.2690   1.8685   0.5116   1.0677   0.5672   13.651   1.8738   10.135   2.7349 3.516516 3.315234 
1 1 1    7    6  -17 o   49.563   1.7114   24.715   1.1882   25.258   2.2188   24.090   2.5580   50.167   2.2114   48.959   2.6124 1.208153 3.422745 
1 1 1    7    6  -16 o  144.127   4.7839  213.260   9.6908  227.303   18.735  198.213   20.075  149.287   6.2748  138.967   7.2229 10.31967 9.567813 
1 1 1    7    6  -15 o  117.294   4.0281  130.537   5.9656  107.837   8.9698  175.614   17.812  103.411   4.3369  131.176   6.7892 -27.76485 8.056189 
1 1 1    7    6  -14 o   55.971   1.8731   31.212   1.4264   30.263   2.4357   32.554   3.4422   54.968   2.2155   56.973   3.0209 -2.004509 3.746272 
1 1 1    7    6  -13 f   87.431   2.9331   71.990   3.2005   60.848   4.7768   94.613   9.6982   77.909   3.0656   96.953   5.0015 -19.04379 5.866286 
1 1 1    7    6  -12 o  133.945   4.5422  169.668   7.7261  141.175   11.689  225.217   22.789  118.568   4.9292  149.323   7.6307 -30.75426 9.084314 
1 1 1    7    6  -11 o   72.282   2.3882   50.576   2.2462   45.177   3.5312   60.013   6.1726   67.182   2.6281   77.383   3.9884 -10.20145 4.776381 
1 1 1    7    6  -10 o  203.061   6.5604  410.644   17.790  384.438   29.239  451.363   45.433  195.327   7.4847  210.794   10.777 -15.46609 13.12080 
1 1 1    7    6   -9 o  148.607   4.8026  218.260   9.5128  203.546   15.571  241.366   24.451  142.420   5.4664  154.794   7.8980 -12.37404 9.605228 
1 1 1    7    6   -8 o  102.103   3.1248   99.201   4.1479   83.247   6.4395  128.079   11.656   91.183   3.5311  113.022   5.1564 -21.83899 6.249561 
1 1 1    7    6   -7 o  229.339   6.7656  529.756   21.874  597.154   45.449  467.223   42.168  243.433   9.3351  215.244   9.7955 28.18904 13.53129 
1 1 1    7    6   -6 o  137.295   4.2188  189.138   8.1785  193.503   15.988  184.567   16.744  138.931   5.7538  135.659   6.1713 3.271576 8.437505 
1 1 1    7    6   -5 o  283.435   8.7546  803.903   34.478  742.683   60.942  883.664   79.399  271.382   11.228  295.489   13.435 -24.10699 17.50925 
1 1 1    7    6   -4 f  503.755   21.827  2681.99  155.174  2558.81  296.002  2817.72  326.154  492.338   30.061  515.172   31.655 -22.83328 43.65414 
1 1 1    7    6   -3 o  160.580   4.7123  250.887   10.334  209.241   17.256  313.069   25.764  144.499   5.9708  176.660   7.2919 -32.16074 9.424547 
1 1 1    7    6   -2 o  273.376   7.9850  752.602   30.857  770.015   63.155  735.966   60.336  276.444   11.423  270.309   11.161 6.134918 15.96994 
1 1 1    7    6   -1 o  347.524   10.717  1221.61   52.334  1190.46   97.522  1257.67  112.942  343.028   14.215  352.021   16.042 -8.992950 21.43380 
1 1 1    7    6    0 o  326.812   10.085  1074.64   46.050  1015.36   83.214  1148.08  103.111  317.070   13.122  336.554   15.319 -19.48404 20.17061 
1 1 1    7    6    1 o  258.288   7.5465  669.681   27.477  713.121   58.501  631.209   51.811  266.113   10.992  250.463   10.343 15.64972 15.09295 
1 1 1    7    6    2 o  337.645   9.9211  1132.75   46.394  1338.97  109.606  981.397   80.444  363.524   15.075  311.766   12.901 51.75769 19.84225 
1 1 1    7    6    3 o  210.445   6.1413  441.641   18.124  402.049   33.015  489.828   40.183  200.110   8.2493  220.781   9.1002 -20.67142 12.28270 
1 1 1    7    6    4 o  289.133   8.4548  843.229   34.566  854.786   70.045  831.969   68.244  291.073   12.032  287.194   11.881 3.879333 16.90965 
1 1 1    7    6    5 o  145.258   4.2806  206.852   8.5707  249.986   20.659  176.270   14.647  157.884   6.5424  132.632   5.5219 25.25206 8.561193 
1 1 1    7    6    6 o  364.191   11.808  1354.44   60.818  1350.74  121.234  1358.16  122.040  363.707   16.666  364.674   16.733 -0.9665527 23.61679 
1 1 1    7    6    7 o  301.450   9.7447  923.405   41.514  898.205   80.745  950.072   85.444  297.291   13.580  305.608   13.979 -8.317108 19.48940 
1 1 1    7    6    8 o  152.904   5.2949  205.238   9.3602  156.684   13.013  329.674   33.349  125.005   5.2048  180.802   9.2225 -55.79777 10.58981 
1 1 1    7    6    9 o  346.649   11.622  1237.66   55.888  1221.19  100.169  1258.46  126.427  345.219   14.508  348.078   18.161 -2.858765 23.24429 
1 1 1    7    6   10 o   87.662   2.8274   76.571   3.3737   74.294   5.7667   79.783   8.1301   86.128   3.3477   89.195   4.5575 -3.066833 5.654886 
1 1 1    7    6   11 o  168.036   5.3828  273.849   11.482  245.643   17.617  326.637   32.971  156.386   5.6325  179.686   9.1745 -23.29942 10.76557 
1 1 1    7    6   12 o  174.796   5.5877  299.640   12.546  273.386   19.558  346.618   34.995  164.843   5.9322  184.749   9.4709 -19.90639 11.17539 
1 1 1    7    6   13 o   14.890   1.3145   2.4557   0.2354   3.3421   0.4282   1.3735   0.5227   18.278   1.1713   11.501   2.3537 6.777014 2.629043 
1 1 1    7    6   14 o  124.904   4.0827  153.758   6.7192  140.146   10.777  176.298   17.845  117.991   4.5669  131.816   6.7689 -13.82532 8.165427 
1 1 1    7    6   15 o   32.317   1.2981   10.443   0.5842   10.299   1.0566   10.621   1.3068   32.072   1.6472   32.561   2.0067 -0.4888039 2.596164 
1 1 1    7    6   16 o   30.862   1.3417   7.9809   0.4882   5.1049   0.6784   15.359   1.7406   22.581   1.5022   39.142   2.2234 -16.56079 2.683308 
1 1 1    7    6   17 o   19.159   1.5543   3.6663   0.3338   8.4304   0.9064   0.8897   0.5283   29.009   1.5623   9.3096   2.6876 19.69948 3.108687 
1 1 1    7    6   18 o   34.169   1.3844   11.687   0.6674   12.929   1.3958   10.549   1.2790   35.906   1.9437   32.432   1.9718 3.474213 2.768735 
1 1 1    7    6   19 o   33.398   1.6163   9.9828   0.6778   6.8511   0.9954   16.666   2.1243   26.123   1.9052   40.673   2.6114 -14.55028 3.232538 
1 1 1    7    6   20 o   45.961   1.4908   21.243   0.9690   21.170   1.9408   21.315   1.9352   45.882   2.1150   46.040   2.1017 -0.1580315 2.981627 
1 1 1    7    6   21 o   53.030   1.4979   28.340   1.1227   28.650   2.2967   28.044   2.1966   53.307   2.1542   52.754   2.0819 0.5527115 2.995797 
1 1 1    7    6   22 o   45.157   1.3643   20.469   0.8683   18.401   1.6349   22.811   1.8518   42.737   1.9127   47.577   1.9461 -4.840038 2.728697 
1 1 1    7    6   23 o   47.573   1.3989   22.850   0.9410   23.044   1.9074   22.661   1.8573   47.768   1.9965   47.378   1.9602 0.3909683 2.797897 
1 1 1    7    6   24 o   7.8887   2.1450   0.4305   0.3320   0.2892   0.8119   0.5283   0.5617   7.9763   3.2416   7.8010   2.8101 0.1752691 4.290058 
1 1 1    7    6   25 o   15.348   2.6475   2.6802   0.4610   1.7294   1.7739   3.0140   0.6228   13.454   4.9775   17.241   1.8062 -3.787502 5.295044 
1 1 1    7    6   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7    0 f  257.342   10.662  667.362   38.773  688.536   79.916  647.408   75.312  261.274   15.294  253.411   14.860 7.862839 21.32367 
1 1 1    7    7    1 o  173.720   5.0858  301.051   12.404  331.581   27.299  275.627   22.733  181.711   7.5115  165.729   6.8585 15.98175 10.17164 
1 1 1    7    7    2 o  278.511   8.1608  780.814   32.005  840.110   68.839  729.292   59.813  288.256   11.941  268.766   11.127 19.49030 16.32161 
1 1 1    7    7    3 o  313.602   9.2092  996.482   40.807  966.104   79.121  1028.84   84.270  308.739   12.814  318.464   13.231 -9.725433 18.41842 
1 1 1    7    7    4 o  228.426   6.6916  523.920   21.520  488.816   40.167  564.433   46.356  220.280   9.1172  236.571   9.7974 -16.29146 13.38329 
1 1 1    7    7    5 o  303.932   8.9439  936.931   38.395  903.082   74.010  973.422   79.788  298.321   12.404  309.542   12.888 -11.22131 17.88779 
1 1 1    7    7    6 o  307.003   9.5172  959.840   41.135  949.332   77.775  971.637   87.318  305.523   12.728  308.482   14.153 -2.958771 19.03437 
1 1 1    7    7    7 o  123.887   3.8088  150.012   6.5070  190.234   15.726  121.623   11.100  137.658   5.7121  110.116   5.0400 27.54145 7.617696 
1 1 1    7    7    8 o  158.853   4.7288  253.871   10.511  253.978   19.402  253.745   22.939  158.969   6.1025  158.737   7.2254 0.2321167 9.457623 
1 1 1    7    7    9 o   80.772   2.5953   65.816   2.9328   72.386   5.6388   58.696   6.1115   85.016   3.3163   76.529   3.9929 8.486946 5.190503 
1 1 1    7    7   10 o  183.041   6.1680  325.312   14.770  281.588   23.234  401.615   40.545  167.208   6.9475  198.875   10.194 -31.66705 12.33595 
1 1 1    7    7   11 o   35.586   1.2661   11.842   0.5974   19.552   1.6071   7.2792   0.9509   44.202   1.8179   26.971   1.7629 17.23092 2.532295 
1 1 1    7    7   12 o   57.808   1.9677   31.940   1.4537   27.782   2.2299   39.727   4.1762   52.678   2.1166   62.938   3.3178 -10.26017 3.935400 
1 1 1    7    7   13 o  131.655   4.3418  176.231   8.0248  185.740   15.331  165.788   16.838  135.525   5.6563  127.785   6.5886 7.739723 8.683504 
1 1 1    7    7   14 o  236.326   7.8613  590.819   25.547  596.798   45.310  583.090   58.568  239.442   9.4617  233.210   12.557 6.231705 15.72252 
1 1 1    7    7   15 o   40.244   1.4661   15.877   0.8172   21.026   1.9185   12.056   1.4236   45.803   2.0943   34.685   2.0522 11.11811 2.932188 
1 1 1    7    7   16 o   61.175   2.1182   36.474   1.7235   31.970   2.7749   43.859   4.5488   56.415   2.4594   65.935   3.4495 -9.519966 4.236435 
1 1 1    7    7   17 o   70.076   2.4582   44.784   2.0868   35.273   3.0085   66.320   6.8121   59.249   2.5388   80.904   4.2100 -21.65483 4.916306 
1 1 1    7    7   18 o   15.777   1.4200   2.6025   0.2947   3.4533   0.5895   1.7517   0.5895   18.558   1.5882   12.996   2.3544 5.561804 2.840004 
1 1 1    7    7   19 o   39.748   1.4662   14.565   0.7377   11.211   1.1011   21.376   2.2355   33.427   1.6470   46.069   2.4262 -12.64199 2.932407 
1 1 1    7    7   20 o   36.485   1.3745   13.370   0.7074   14.825   1.4848   12.045   1.3513   38.378   1.9344   34.591   1.9533 3.787788 2.749016 
1 1 1    7    7   21 o   31.904   1.1224   10.234   0.5060   10.616   1.0065   9.8484   1.0176   32.506   1.5482   31.302   1.6255 1.204388 2.244837 
1 1 1    7    7   22 o   10.762   2.1690   1.1542   0.3509   1.8017   0.8230   0.6729   0.6117   13.009   3.1846   8.5161   2.9457 4.492662 4.338070 
1 1 1    7    7   23 f   40.561   1.3912   16.558   0.7914   15.643   1.4514   17.656   1.7406   39.361   1.8437   41.762   2.0839 -2.400505 2.782449 
1 1 1    7    7   24 o   10.538   2.2312   1.1568   0.3509   1.3291   0.8230   1.0288   0.6117   11.197   3.3873   9.8800   2.9049 1.317039 4.462320 
1 1 1    7    7   25 o   10.763   2.3548   1.2176   0.3940   0.8619   1.0566   1.4292   0.6284   10.043   3.8124   11.483   2.7651 -1.439753 4.709628 
1 1 1    7    7   26 o   15.019   2.7732   2.5560   0.6150   1.6683   1.1845   3.5145   1.2790   12.353   4.1030   17.686   3.7320 -5.333494 5.546402 
1 1 1    7    7   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0  -29 o   15.646   5.8539   3.5534   1.7016   3.5534   1.7016   3.5534   1.7016   15.646   5.8539   15.646   5.8539 -0.000000 0.000000 
1 1 1    8    0  -28 o   25.005   2.7607   6.6064   1.3513   6.6064   1.3513   6.6064   1.3513   25.005   2.7607   25.005   2.7607 -0.000000 0.000000 
1 1 1    8    0  -27 o   6.4111   3.7221   0.5450   0.7674   0.5450   0.7674   0.5450   0.7674   6.4111   3.7221   6.4111   3.7221 -0.000000 0.000000 
1 1 1    8    0  -26 o   36.513   1.8530   13.502   1.3457   13.502   1.3457   13.502   1.3457   36.513   1.8530   36.513   1.8530 -0.000000 0.000000 
1 1 1    8    0  -25 o   8.2079   3.9770   1.0121   0.7563   1.0121   0.7563   1.0121   0.7563   8.2079   3.9770   8.2079   3.9770 -0.000000 0.000000 
1 1 1    8    0  -24 o   48.769   2.2451   24.051   2.1799   24.051   2.1799   24.051   2.1799   48.769   2.2451   48.769   2.2451 -0.000000 0.000000 
1 1 1    8    0  -23 o   18.389   2.1515   3.5312   0.7730   3.5312   0.7730   3.5312   0.7730   18.389   2.1515   18.389   2.1515 -0.000000 0.000000 
1 1 1    8    0  -22 o   24.113   1.8551   5.9279   0.8842   5.9279   0.8842   5.9279   0.8842   24.113   1.8551   24.113   1.8551 -0.000000 0.000000 
1 1 1    8    0  -21 o   14.159   2.4927   2.1688   0.6451   2.1688   0.6451   2.1688   0.6451   14.159   2.4927   14.159   2.4927 -0.000000 0.000000 
1 1 1    8    0  -20 o   56.582   2.7360   32.331   3.0807   32.331   3.0807   32.331   3.0807   56.582   2.7360   56.582   2.7360 -0.000000 0.000000 
1 1 1    8    0  -19 o   9.9810   3.4178   1.2957   0.6117   1.2957   0.6117   1.2957   0.6117   9.9810   3.4178   9.9810   3.4178 -0.000000 0.000000 
1 1 1    8    0  -18 o   68.192   3.2367   46.917   4.3931   46.917   4.3931   46.917   4.3931   68.192   3.2367   68.192   3.2367 -0.000000 0.000000 
1 1 1    8    0  -17 o   14.929   1.7345   2.3189   0.5060   2.3189   0.5060   2.3189   0.5060   14.929   1.7345   14.929   1.7345 -0.000000 0.000000 
1 1 1    8    0  -16 o  155.205   6.4863  243.135   20.058  243.135   20.058  243.135   20.058  155.205   6.4863  155.205   6.4863 -0.000000 0.000000 
1 1 1    8    0  -15 o  125.336   5.2644  158.219   13.146  158.219   13.146  158.219   13.146  125.336   5.2644  125.336   5.2644 -0.000000 0.000000 
1 1 1    8    0  -14 o  127.714   5.8765  164.498   14.942  164.498   14.942  164.498   14.942  127.714   5.8765  127.714   5.8765 -0.000000 0.000000 
1 1 1    8    0  -13 o  185.309   8.4948  346.768   31.341  346.768   31.341  346.768   31.341  185.309   8.4948  185.309   8.4948 -0.000000 0.000000 
1 1 1    8    0  -12 o  233.083   10.642  549.035   49.387  549.035   49.387  549.035   49.387  233.083   10.642  233.083   10.642 -0.000000 0.000000 
1 1 1    8    0  -11 o  294.579   13.448  877.930   78.876  877.930   78.876  877.930   78.876  294.579   13.448  294.579   13.448 -0.000000 0.000000 
1 1 1    8    0  -10 f  172.809   7.1982  300.629   24.785  300.629   24.785  300.629   24.785  172.809   7.1982  172.809   7.1982 -0.000000 0.000000 
1 1 1    8    0   -9 o  470.149   21.602  2255.68  202.206  2255.68  202.206  2255.68  202.206  470.149   21.602  470.149   21.602 -0.000000 0.000000 
1 1 1    8    0   -8 o   75.072   3.1977   56.682   4.7824   56.682   4.7824   56.682   4.7824   75.072   3.1977   75.072   3.1977 -0.000000 0.000000 
1 1 1    8    0   -7 o  241.031   10.013  585.771   48.091  585.771   48.091  585.771   48.091  241.031   10.013  241.031   10.013 -0.000000 0.000000 
1 1 1    8    0   -6 o  167.464   6.9730  282.367   23.267  282.367   23.267  282.367   23.267  167.464   6.9730  167.464   6.9730 -0.000000 0.000000 
1 1 1    8    0   -5 o   53.769   2.9613   29.184   3.1642   29.184   3.1642   29.184   3.1642   53.769   2.9613   53.769   2.9613 -0.000000 0.000000 
1 1 1    8    0   -4 o   32.552   1.8402   10.699   1.1900   10.699   1.1900   10.699   1.1900   32.552   1.8402   32.552   1.8402 -0.000000 0.000000 
1 1 1    8    0   -3 o  114.357   6.2242  132.194   14.147  132.194   14.147  132.194   14.147  114.357   6.2242  114.357   6.2242 -0.000000 0.000000 
1 1 1    8    0   -2 o  276.046   16.614  781.076   91.038  781.076   91.038  781.076   91.038  276.046   16.614  276.046   16.614 -0.000000 0.000000 
1 1 1    8    0   -1 o  348.494   23.896  1267.03  164.965  1267.03  164.965  1267.03  164.965  348.494   23.896  348.494   23.896 -0.000000 0.000000 
1 1 1    8    0    0 o   81.267   4.8637   66.831   7.8465   66.831   7.8465   66.831   7.8465   81.267   4.8637   81.267   4.8637 -0.000000 0.000000 
1 1 1    8    0    1 o   22.206   1.4398   4.9937   0.6339   4.9937   0.6339   4.9937   0.6339   22.206   1.4398   22.206   1.4398 -0.000000 0.000000 
1 1 1    8    0    2 o  227.805   12.396  527.653   56.126  527.653   56.126  527.653   56.126  227.805   12.396  227.805   12.396 -0.000000 0.000000 
1 1 1    8    0    3 o  196.753   11.767  393.991   45.961  393.991   45.961  393.991   45.961  196.753   11.767  196.753   11.767 -0.000000 0.000000 
1 1 1    8    0    4 o   39.332   2.4515   15.654   1.9130   15.654   1.9130   15.654   1.9130   39.332   2.4515   39.332   2.4515 -0.000000 0.000000 
1 1 1    8    0    5 o   27.319   1.7657   7.5573   0.9565   7.5573   0.9565   7.5573   0.9565   27.319   1.7657   27.319   1.7657 -0.000000 0.000000 
1 1 1    8    0    6 o   96.916   4.4759   94.591   8.6361   94.591   8.6361   94.591   8.6361   96.916   4.4759   96.916   4.4759 -0.000000 0.000000 
1 1 1    8    0    7 o  116.581   4.8864  136.726   11.350  136.726   11.350  136.726   11.350  116.581   4.8864  116.581   4.8864 -0.000000 0.000000 
1 1 1    8    0    8 o   88.479   4.1074   78.832   7.2348   78.832   7.2348   78.832   7.2348   88.479   4.1074   88.479   4.1074 -0.000000 0.000000 
1 1 1    8    0    9 o  262.576   12.005  696.794   62.761  696.794   62.761  696.794   62.761  262.576   12.005  262.576   12.005 -0.000000 0.000000 
1 1 1    8    0   10 o   81.860   3.8220   67.476   6.2282   67.476   6.2282   67.476   6.2282   81.860   3.8220   81.860   3.8220 -0.000000 0.000000 
1 1 1    8    0   11 o   42.660   2.1097   18.334   1.7906   18.334   1.7906   18.334   1.7906   42.660   2.1097   42.660   2.1097 -0.000000 0.000000 
1 1 1    8    0   12 o   85.931   3.9984   74.366   6.8399   74.366   6.8399   74.366   6.8399   85.931   3.9984   85.931   3.9984 -0.000000 0.000000 
1 1 1    8    0   13 o  109.398   4.6026  120.438   10.032  120.438   10.032  120.438   10.032  109.398   4.6026  109.398   4.6026 -0.000000 0.000000 
1 1 1    8    0   14 o  156.949   6.5690  248.295   20.542  248.295   20.542  248.295   20.542  156.949   6.5690  156.949   6.5690 -0.000000 0.000000 
1 1 1    8    0   15 o  161.866   6.7574  264.194   21.793  264.194   21.793  264.194   21.793  161.866   6.7574  161.866   6.7574 -0.000000 0.000000 
1 1 1    8    0   16 o   30.692   1.6498   9.5036   1.0065   9.5036   1.0065   9.5036   1.0065   30.692   1.6498   30.692   1.6498 -0.000000 0.000000 
1 1 1    8    0   17 f  148.225   6.8310  222.487   20.158  222.487   20.158  222.487   20.158  148.225   6.8310  148.225   6.8310 -0.000000 0.000000 
1 1 1    8    0   18 o  101.477   4.7043  104.117   9.5036  104.117   9.5036  104.117   9.5036  101.477   4.7043  101.477   4.7043 -0.000000 0.000000 
1 1 1    8    0   19 o   37.468   2.0613   14.180   1.5348   14.180   1.5348   14.180   1.5348   37.468   2.0613   37.468   2.0613 -0.000000 0.000000 
1 1 1    8    0   20 o   14.605   2.7786   2.3467   0.7285   2.3467   0.7285   2.3467   0.7285   14.605   2.7786   14.605   2.7786 -0.000000 0.000000 
1 1 1    8    0   21 o   82.136   3.8604   68.321   6.3116   68.321   6.3116   68.321   6.3116   82.136   3.8604   82.136   3.8604 -0.000000 0.000000 
1 1 1    8    0   22 o   5.0076   3.2681  -0.0278   0.7730  -0.0278   0.7730  -0.0278   0.7730   5.0076   3.2681   5.0076   3.2681 -0.000000 0.000000 
1 1 1    8    0   23 o   15.225   2.6505   2.5080   0.7396   2.5080   0.7396   2.5080   0.7396   15.225   2.6505   15.225   2.6505 -0.000000 0.000000 
1 1 1    8    0   24 o   19.285   2.5039   3.9260   0.9398   3.9260   0.9398   3.9260   0.9398   19.285   2.5039   19.285   2.5039 -0.000000 0.000000 
1 1 1    8    0   25 o   37.673   1.8772   14.358   1.4069   14.358   1.4069   14.358   1.4069   37.673   1.8772   37.673   1.8772 -0.000000 0.000000 
1 1 1    8    0   26 o   46.417   2.0028   21.793   1.8518   21.793   1.8518   21.793   1.8518   46.417   2.0028   46.417   2.0028 -0.000000 0.000000 
1 1 1    8    0   27 o   16.990   2.7746   3.1086   0.8786   3.1086   0.8786   3.1086   0.8786   16.990   2.7746   16.990   2.7746 -0.000000 0.000000 
1 1 1    8    0   28 o   22.564   2.0015   5.2662   0.8897   5.2662   0.8897   5.2662   0.8897   22.564   2.0015   22.564   2.0015 -0.000000 0.000000 
1 1 1    8    0   29 o   28.310   3.6576   8.5193   2.0742   8.5193   2.0742   8.5193   2.0742   28.310   3.6576   28.310   3.6576 -0.000000 0.000000 
1 1 1    8    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1  -28 o   11.482   3.4744   0.6932   0.6624   1.8073   2.9250   0.3670   0.8564   14.749   6.0975   8.2144   3.3325 6.534241 6.948703 
1 1 1    8    1  -27 o   15.351   1.9726   2.5644   0.4073   1.6627   0.8230   3.4478   0.8063   12.351   3.2771   18.352   2.1968 -6.001719 3.945268 
1 1 1    8    1  -26 o   48.584   1.5103   23.536   1.0056   27.254   2.4468   20.942   1.7072   51.691   2.3668   45.478   1.8770 6.213287 3.020687 
1 1 1    8    1  -25 f   18.415   1.5641   3.4314   0.4070   3.5145   0.8397   3.3532   0.7897   18.627   2.2540   18.203   2.1690 0.4237499 3.128143 
1 1 1    8    1  -24 o   27.630   1.2934   7.6329   0.5021   8.6584   1.1011   6.7732   0.9231   29.319   1.8777   25.941   1.7793 3.377857 2.586832 
1 1 1    8    1  -23 o   24.976   1.3262   6.2688   0.4623   4.8324   0.8675   7.9076   0.9898   21.907   1.9799   28.044   1.7648 -6.136379 2.652311 
1 1 1    8    1  -22 o   28.526   1.3541   8.1560   0.5445   7.8131   1.0288   8.5416   1.1567   27.895   1.8440   29.157   1.9835 -1.262100 2.708287 
1 1 1    8    1  -21 o   47.887   1.6157   22.719   1.0701   25.919   2.5247   20.364   1.8573   50.747   2.4875   45.027   2.0625 5.720737 3.231320 
1 1 1    8    1  -20 o   42.272   1.4523   17.895   0.8632   18.440   1.8573   17.422   1.6127   42.865   2.1665   41.680   1.9346 1.184372 2.904553 
1 1 1    8    1  -19 o   82.844   2.4741   67.924   2.8427   58.918   4.9492   80.077   6.6787   76.541   3.2330   89.147   3.7459 -12.60597 4.948125 
1 1 1    8    1  -18 o   45.389   1.4424   20.640   0.9258   20.431   1.8351   20.853   1.8685   45.157   2.0319   45.621   2.0478 -0.4639854 2.884812 
1 1 1    8    1  -17 o   20.654   1.0592   4.2672   0.3082   4.8491   0.6395   3.7258   0.5950   22.013   1.4526   19.295   1.5419 2.718256 2.118351 
1 1 1    8    1  -16 o   31.186   1.1411   9.7217   0.5027   10.377   1.0399   9.1088   0.9732   32.202   1.6146   30.171   1.6128 2.031376 2.282114 
1 1 1    8    1  -15 o  119.121   3.6684  141.923   6.1584  158.464   13.135  127.323   11.595  125.627   5.2277  112.616   5.1478 13.01168 7.336845 
1 1 1    8    1  -14 o   99.888   3.2357   98.448   4.4868   85.610   7.8353  115.650   10.499   92.411   4.2394  107.364   4.8895 -14.95255 6.471411 
1 1 1    8    1  -13 o   98.991   3.4375   96.416   4.6625  111.268   11.350   86.061   7.9132  105.310   5.3888   92.673   4.2694 12.63712 6.875088 
1 1 1    8    1  -12 o  258.579   8.3326  676.743   30.451  695.966   62.627  658.552   59.268  262.106   11.947  255.053   11.619 7.053436 16.66510 
1 1 1    8    1  -11 o  242.286   7.8037  582.336   26.224  507.006   45.683  683.854   61.565  224.349   10.181  260.224   11.829 -35.87549 15.60730 
1 1 1    8    1  -10 o   50.908   1.6369   24.771   1.1281   34.011   2.9139   18.935   1.8407   58.308   2.4987   43.509   2.1153 14.79930 3.273860 
1 1 1    8    1   -9 o  176.172   5.4228  309.615   13.345  291.987   24.084  331.520   29.929  170.628   7.0576  181.716   8.2351 -11.08865 10.84553 
1 1 1    8    1   -8 o  438.538   12.963  1960.50   80.274  2044.47  167.384  1883.12  154.249  447.366   18.708  429.711   17.948 17.65460 25.92505 
1 1 1    8    1   -7 o  167.492   4.8992  279.265   11.504  253.617   20.926  310.583   25.552  159.039   6.5788  175.945   7.2615 -16.90567 9.798448 
1 1 1    8    1   -6 o  168.093   4.9286  278.733   11.492  327.427   26.970  242.578   20.025  180.636   7.4654  155.549   6.4368 25.08751 9.857242 
1 1 1    8    1   -5 o  173.936   5.1112  293.029   12.068  373.549   30.707  240.899   19.880  192.872   7.9606  154.999   6.4130 37.87270 10.22239 
1 1 1    8    1   -4 o  159.383   6.0585  251.059   13.382  218.033   23.250  295.846   31.530  147.312   7.8915  171.454   9.1950 -24.14168 12.11706 
1 1 1    8    1   -3 o  118.384   4.6024  120.276   6.4243  212.244   22.639   83.836   8.9698  145.302   7.7902   91.466   4.9033 53.83534 9.204849 
1 1 1    8    1   -2 f  161.369   6.7396  259.837   15.187  295.224   34.506  232.018   27.126  170.994   10.090  151.745   8.9381 19.24852 13.47928 
1 1 1    8    1   -1 o  126.063   5.2464  159.467   9.3315  168.134   19.675  151.646   17.750  129.297   7.6083  122.828   7.2257 6.469048 10.49270 
1 1 1    8    1    0 o  254.621   10.795  646.040   37.665  795.551   92.706  543.730   63.439  278.226   16.660  231.016   13.730 47.21007 21.58905 
1 1 1    8    1    1 o  143.625   5.6049  202.349   10.830  237.095   27.699  180.040   17.784  153.362   9.0306  133.887   6.6413 19.47449 11.20975 
1 1 1    8    1    2 o   85.482   3.6177   65.628   3.8516  104.106   12.178   47.829   5.6332  101.859   5.9781   69.104   4.0759 32.75492 7.235338 
1 1 1    8    1    3 o  246.121   9.4951  616.703   32.921  651.846   64.201  579.715   67.571  253.546   12.661  238.696   14.154 14.85027 18.99027 
1 1 1    8    1    4 o  242.053   9.5018  578.666   30.904  513.885   50.649  680.062   79.276  225.617   11.225  258.490   15.335 -32.87270 19.00364 
1 1 1    8    1    5 o  207.987   6.3627  435.056   18.701  457.441   37.603  412.909   37.203  213.334   8.8132  202.640   9.1795 10.69357 12.72534 
1 1 1    8    1    6 o  231.222   7.0699  537.810   23.097  574.204   47.173  502.896   45.255  238.902   9.8729  223.542   10.122 15.36009 14.13982 
1 1 1    8    1    7 o  133.293   4.1109  177.246   7.6681  168.818   13.958  187.520   17.016  129.813   5.3761  136.773   6.2207 -6.959808 8.221900 
1 1 1    8    1    8 o  177.445   5.4269  315.638   13.598  342.742   28.177  290.358   26.281  184.803   7.6236  170.087   7.7257 14.71585 10.85385 
1 1 1    8    1    9 o  352.536   11.363  1261.60   56.649  1256.66  112.798  1266.59  113.804  351.855   16.029  353.217   16.110 -1.362000 22.72555 
1 1 1    8    1   10 o  187.341   5.7722  349.735   15.070  326.793   26.932  378.882   34.216  180.478   7.4612  194.204   8.8094 -13.72665 11.54444 
1 1 1    8    1   11 o  119.351   3.8611  141.625   6.4575  128.435   11.717  157.819   14.386  113.222   5.1743  125.481   5.7324 -12.25832 7.722275 
1 1 1    8    1   12 o  196.312   6.3064  387.997   17.499  377.865   34.133  398.657   35.907  193.701   8.8107  198.924   9.0253 -5.223343 12.61287 
1 1 1    8    1   13 o   73.335   2.2984   53.816   2.3744   53.290   4.5043   54.402   5.0215   72.961   3.0868   73.709   3.4063 -0.7487335 4.596884 
1 1 1    8    1   14 o   61.647   1.8765   37.435   1.6064   43.937   3.7536   32.570   2.8083   66.248   2.8330   57.047   2.4614 9.201611 3.752903 
1 1 1    8    1   15 o  204.262   6.0133  421.280   17.349  406.120   33.443  437.622   36.051  200.489   8.3405  208.035   8.6648 -7.546234 12.02669 
1 1 1    8    1   16 o  144.301   4.4575  209.385   9.0586  235.355   19.458  186.764   16.950  152.618   6.3746  135.984   6.2322 16.63344 8.914973 
1 1 1    8    1   17 o  108.420   3.3829  118.259   5.1560  121.189   11.088  115.712   9.6371  109.626   5.0574  107.214   4.4943 2.412102 6.765804 
1 1 1    8    1   18 o  111.831   3.4789  125.842   5.4774  111.713   10.227  142.137   11.795  105.119   4.8642  118.543   4.9749 -13.42356 6.957741 
1 1 1    8    1   19 o   55.733   1.8206   29.916   1.3811   22.761   2.2800   40.912   3.5034   47.634   2.3932   63.832   2.7442 -16.19763 3.641175 
1 1 1    8    1   20 o   27.046   1.3830   6.8613   0.4953   4.1318   0.7897   11.455   1.3291   20.297   1.9452   33.796   1.9663 -13.49853 2.765909 
1 1 1    8    1   21 o   28.594   1.3443   8.1875   0.5423   7.4071   1.0343   9.0476   1.1400   27.165   1.9038   30.023   1.8985 -2.858095 2.688673 
1 1 1    8    1   22 o   16.268   1.7092   2.7641   0.3706   3.3532   0.7118   2.1243   0.7730   18.270   1.9480   14.267   2.8091 4.003373 3.418396 
1 1 1    8    1   23 o   28.309   1.3254   8.0652   0.5281   8.0300   1.1177   8.0967   1.0010   28.240   1.9790   28.377   1.7637 -0.1371002 2.650862 
1 1 1    8    1   24 o   9.4144   2.2462   0.7260   0.3876   1.3958   0.7952   0.0890   0.7563   11.537   3.2867   7.2922   3.0624 4.244426 4.492334 
1 1 1    8    1   25 o   11.817   2.3408   1.4663   0.4091   1.1734   0.7785   1.7906   0.8619   10.680   3.3075   12.955   3.3133 -2.275247 4.681586 
1 1 1    8    1   26 o   9.4192   2.2876   0.8465   0.3703   0.9787   0.7062   0.7007   0.7785   9.8161   3.1663   9.0223   3.3027 0.7938433 4.575277 
1 1 1    8    1   27 o   14.427   2.0776   2.2360   0.4199   3.3254   0.8897   1.2623   0.7952   17.968   2.4760   10.886   3.3369 7.081474 4.155187 
1 1 1    8    1   28 f   21.504   1.6698   4.7496   0.5047   5.5887   1.0899   4.0261   0.9398   23.268   2.3421   19.739   2.3805 3.529232 3.339540 
1 1 1    8    1   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2  -28 o   14.703   4.2332   0.0000   0.0000  ?   ?    2.4913   1.3124  ?   ?    14.703   4.2332      ?      ? 
1 1 1    8    2  -27 o   32.234   1.2261   10.570   0.5587   10.655   1.1400   10.488   1.0955   32.352   1.7618   32.116   1.7055 0.2364655 2.452123 
1 1 1    8    2  -26 o   23.520   1.2493   5.5600   0.4061   5.9502   0.9454   5.2662   0.7118   24.205   1.9528   22.835   1.5586 1.369862 2.498539 
1 1 1    8    2  -25 o   19.534   1.5750   3.8598   0.4215   3.9204   0.9898   3.8148   0.7340   19.630   2.5212   19.437   1.8883 0.1932411 3.149948 
1 1 1    8    2  -24 o   16.458   1.6037   2.7401   0.3525   3.9705   0.8119   1.7962   0.6228   19.821   2.0481   13.095   2.4684 6.725654 3.207431 
1 1 1    8    2  -23 o   32.355   1.1517   10.103   0.5066   13.585   1.2901   7.8520   0.8341   36.749   1.7553   27.961   1.4916 8.787682 2.303472 
1 1 1    8    2  -22 o   49.903   1.5317   24.820   1.0637   27.543   2.4412   22.716   1.8852   52.277   2.3349   47.528   1.9832 4.749763 3.063474 
1 1 1    8    2  -21 o   53.700   1.7701   29.019   1.3435   28.266   2.6192   29.812   2.7582   52.990   2.4714   54.410   2.5347 -1.420422 3.540117 
1 1 1    8    2  -20 o   35.018   1.2526   12.031   0.6067   10.115   1.0455   14.681   1.4458   31.772   1.6453   38.264   1.8893 -6.491739 2.505267 
1 1 1    8    2  -19 o   90.456   2.8381   81.791   3.5552   74.600   6.2115   91.416   8.3136   85.963   3.6129   94.950   4.3779 -8.987328 5.676180 
1 1 1    8    2  -18 o   61.616   1.8833   37.094   1.5931   30.980   2.6915   45.961   3.9038   55.578   2.4213   67.654   2.8851 -12.07591 3.766509 
1 1 1    8    2  -17 o   59.830   1.8336   35.718   1.5435   39.216   3.3477   32.726   2.8639   62.529   2.6769   57.132   2.5064 5.397064 3.667127 
1 1 1    8    2  -16 o  190.264   5.9192  369.161   15.898  375.801   30.941  362.144   32.698  192.159   8.0509  188.368   8.6793 3.790283 11.83839 
1 1 1    8    2  -15 o  129.766   4.0046  169.286   7.3369  184.278   15.248  155.383   14.141  135.300   5.6349  124.232   5.6915 11.06770 8.009108 
1 1 1    8    2  -14 o  139.375   4.7633  195.690   9.3680  201.683   18.262  189.377   19.235  141.605   6.4482  137.145   7.0127 4.460419 9.526692 
1 1 1    8    2  -13 o   80.242   2.6278   64.498   2.9816   65.391   6.0392   63.628   5.8890   80.789   3.7376   79.695   3.6947 1.094704 5.255548 
1 1 1    8    2  -12 o  212.449   6.8335  455.510   20.513  441.676   39.761  470.254   42.374  209.154   9.5051  215.745   9.8204 -6.590820 13.66704 
1 1 1    8    2  -11 o   67.572   2.1477   45.054   2.0040   40.795   3.4700   50.877   4.7435   63.850   2.7173   71.293   3.3267 -7.443184 4.295445 
1 1 1    8    2  -10 o  411.564   13.741  1729.47   78.016  1673.12  137.082  1803.90  181.064  405.079   16.920  418.050   21.656 -12.97144 27.48221 
1 1 1    8    2   -9 o  190.834   5.5804  363.078   14.942  331.909   27.304  400.753   33.004  181.882   7.5060  199.787   8.2598 -17.90492 11.16086 
1 1 1    8    2   -8 o  235.293   6.8809  555.763   22.851  530.912   43.637  583.085   47.974  229.811   9.4940  240.775   9.9624 -10.96346 13.76176 
1 1 1    8    2   -7 o  101.128   2.9750  102.067   4.2394   95.998   7.9688  108.966   9.0587   97.929   4.0687  104.327   4.3415 -6.397713 5.950014 
1 1 1    8    2   -6 f  162.269   4.7977  246.982   10.192  349.498   28.739  190.645   15.793  186.605   7.7005  137.934   5.7249 48.67094 9.595373 
1 1 1    8    2   -5 o  301.295   8.8221  911.695   37.357  996.261   81.579  840.255   68.916  313.994   12.990  288.596   11.940 25.39798 17.64413 
1 1 1    8    2   -4 o  126.977   3.9786  150.819   6.5129  120.066   9.9429  209.213   18.879  109.504   4.5400  144.450   6.5349 -34.94544 7.957168 
1 1 1    8    2   -3 o  336.927   10.854  1150.30   51.606  1096.01   98.312  1210.29  108.627  328.702   14.955  345.151   15.736 -16.44958 21.70861 
1 1 1    8    2   -2 o  366.710   11.850  1368.55   61.360  1312.46  117.736  1429.59  128.146  359.021   16.397  374.400   17.114 -15.37869 23.70076 
1 1 1    8    2   -1 o  184.623   5.9100  341.704   15.387  362.667   32.637  323.006   29.111  189.941   8.5914  179.305   8.1179 10.63635 11.81993 
1 1 1    8    2    0 o  180.409   7.5254  322.805   18.835  281.277   32.837  378.665   44.170  167.132   9.8237  193.686   11.403 -26.55446 15.05072 
1 1 1    8    2    1 o  325.002   10.807  1057.49   47.663  977.688   80.088  1174.81  117.725  310.855   12.882  339.149   17.356 -28.29367 21.61416 
1 1 1    8    2    2 o  335.815   11.112  1138.95   51.324  1090.95   89.286  1203.84  120.711  328.243   13.601  343.387   17.577 -15.14389 22.22412 
1 1 1    8    2    3 o   41.592   1.4255   15.182   0.7269   10.594   1.0455   25.653   2.3856   32.545   1.6062   50.639   2.3555 -18.09424 2.851004 
1 1 1    8    2    4 o  156.416   4.8327  240.958   10.382  214.930   17.706  277.851   25.096  146.438   6.0456  166.394   7.5413 -19.95587 9.665384 
1 1 1    8    2    5 o  167.262   4.9106  280.170   11.576  317.584   24.218  245.909   22.177  177.953   6.8045  156.571   7.0821 21.38188 9.821280 
1 1 1    8    2    6 o  537.761   70.615  3789.81  759.483  3789.81  759.483  ?   ?   537.761   70.615  ?   ?       ?      ? 
1 1 1    8    2    7 o  307.480   9.4320  956.014   40.984  1005.54   82.480  907.103   81.462  315.463   13.073  299.497   13.600 15.96521 18.86403 
1 1 1    8    2    8 f  102.664   3.1637  104.722   4.5621  120.611   10.021   91.444   8.3747  109.756   4.5650   95.573   4.3813 14.18351 6.327369 
1 1 1    8    2    9 o  232.584   7.5962  545.281   24.663  551.799   45.327  537.502   54.097  234.258   9.6746  230.909   11.714 3.349823 15.19250 
1 1 1    8    2   10 o  266.851   8.9326  695.356   31.444  609.872   50.093  839.487   84.459  246.083   10.178  287.620   14.682 -41.53687 17.86525 
1 1 1    8    2   11 o  177.529   5.8836  310.779   14.082  282.990   23.311  353.180   35.568  167.868   6.9434  187.190   9.5004 -19.32236 11.76723 
1 1 1    8    2   12 o  157.599   5.1688  250.053   11.373  252.671   20.903  246.927   24.946  158.589   6.5905  156.609   7.9645 1.979538 10.33766 
1 1 1    8    2   13 o   32.606   1.1806   10.636   0.5420   10.644   1.0288   10.627   1.1455   32.619   1.5769   32.592   1.7574 0.2688217E-01 2.361185 
1 1 1    8    2   14 o  161.267   4.9614  261.883   11.280  262.470   21.604  261.241   23.606  161.506   6.6883  161.028   7.3298 0.4788361 9.922713 
1 1 1    8    2   15 o   94.972   2.9471   89.954   3.9359  102.465   8.5694   79.327   7.2792  101.035   4.2408   88.910   4.0936 12.12560 5.894240 
1 1 1    8    2   16 o   75.445   2.3031   50.421   2.1373   35.812   3.0863   83.325   6.9511   59.789   2.5810   91.101   3.8151 -31.31221 4.606124 
1 1 1    8    2   17 o   51.058   1.6810   26.156   1.2122   24.935   2.4468   27.354   2.4023   49.872   2.4531   52.243   2.2992 -2.371090 3.362093 
1 1 1    8    2   18 o   99.823   3.1237  100.684   4.4044   97.772   8.9586  103.500   8.6639   98.373   4.5534  101.274   4.2775 -2.901367 6.247422 
1 1 1    8    2   19 o   61.217   1.9654   37.689   1.6998   35.217   3.3477   40.239   3.4533   59.172   2.8288   63.262   2.7294 -4.090694 3.930837 
1 1 1    8    2   20 o  105.738   3.3349  113.569   4.9598  115.895   10.616  111.530   9.3090  106.653   4.9768  104.823   4.4403 1.829689 6.669703 
1 1 1    8    2   21 o   88.292   2.6572   79.153   3.3147   73.988   6.5174   84.498   6.7454   85.340   3.8185   91.245   3.6963 -5.905167 5.314473 
1 1 1    8    2   22 o   15.130   1.5345   2.2734   0.3196   2.5413   0.7618   2.0798   0.5505   15.876   2.3993   14.384   1.9137 1.492410 3.069082 
1 1 1    8    2   23 o   49.808   1.4021   24.928   0.9809   26.014   2.1298   24.001   1.8184   50.789   2.0968   48.828   1.8621 1.961246 2.804232 
1 1 1    8    2   24 o   13.848   2.1770   2.0141   0.4123   1.6738   0.7452   2.4357   0.9231   12.549   3.0044   15.148   3.1514 -2.599319 4.354051 
1 1 1    8    2   25 o   8.8603   2.1681   0.5386   0.3731  -0.1891   0.7118   1.3402   0.7841   6.4324   2.8372   11.288   3.2793 -4.855673 4.336248 
1 1 1    8    2   26 o   24.567   1.3687   6.1262   0.4751   6.1949   0.9787   6.0614   0.9231   24.692   1.9819   24.442   1.8884 0.2495975 2.737474 
1 1 1    8    2   27 o   26.372   1.7003   7.1834   0.6252   7.2292   1.3847   7.1458   1.1400   26.367   2.6258   26.378   2.1609 -0.1121521E-01 3.400635 
1 1 1    8    2   28 o   8.6006   2.3802   0.4881   0.4336   0.1112   0.8842   0.8508   0.8508   7.6926   3.2743   9.5085   3.4553 -1.815900 4.760319 
1 1 1    8    2   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3  -28 o   8.6929   3.8949  -0.3170   1.4014  -0.3170   1.4014  ?   ?    8.6929   3.8949  ?   ?       ?      ? 
1 1 1    8    3  -27 o   11.505   3.3809   0.6599   0.8916  -0.1446   2.3856   1.1400   1.4236   11.551   5.1317   11.458   4.4031 0.9343529E-01 6.761793 
1 1 1    8    3  -26 o   8.3719   2.2911   0.4759   0.3854   0.2058   0.9454   0.6617   0.6506   8.2317   3.4386   8.5121   3.0286 -0.2804279 4.582214 
1 1 1    8    3  -25 o   15.903   1.9965   2.6332   0.3881   2.6581   1.0788   2.6192   0.6061   15.711   3.5210   16.095   1.8830 -0.3844557 3.992903 
1 1 1    8    3  -24 o   9.4689   2.2625   0.7248   0.4010  -0.1446   1.0176   1.2901   0.6617   7.8908   3.4382   11.047   2.9418 -3.156153 4.524999 
1 1 1    8    3  -23 o   47.075   1.3537   22.215   0.8926   23.623   1.9741   21.054   1.6293   48.407   2.0391   45.743   1.7810 2.664295 2.707370 
1 1 1    8    3  -22 o   30.665   1.3087   9.4087   0.5641   8.0022   1.0510   11.038   1.2178   28.203   1.8633   33.126   1.8382 -4.923805 2.617409 
1 1 1    8    3  -21 o   47.487   1.5359   22.698   1.0297   21.943   2.1020   23.423   2.0186   46.703   2.2504   48.272   2.0909 -1.568233 3.071833 
1 1 1    8    3  -20 o   68.650   2.0775   47.507   2.0147   45.917   3.8926   49.214   4.1762   67.471   2.8847   69.829   2.9903 -2.358482 4.154945 
1 1 1    8    3  -19 o   35.506   1.2393   12.578   0.6196   13.930   1.3346   11.405   1.1567   37.277   1.7901   33.734   1.7144 3.543354 2.478642 
1 1 1    8    3  -18 o   25.259   1.1092   6.3881   0.3962   6.5230   0.8008   6.2560   0.7841   25.522   1.5688   24.995   1.5685 0.5276489 2.218386 
1 1 1    8    3  -17 o   17.729   1.3365   3.1147   0.3314   3.8482   0.7396   2.5191   0.6006   19.600   1.8867   15.858   1.8936 3.741999 2.673092 
1 1 1    8    3  -16 f   86.299   2.6981   74.825   3.2781   74.010   6.1949   75.740   6.9623   85.825   3.6090   86.773   4.0118 -0.9484940 5.396214 
1 1 1    8    3  -15 o   45.555   1.5141   20.372   0.9582   25.452   2.2411   16.577   1.6738   50.418   2.2225   40.692   2.0567 9.725204 3.028112 
1 1 1    8    3  -14 o  103.657   3.2123  107.896   4.7004  109.439   9.1310  106.258   9.6871  104.436   4.3716  102.879   4.7080 1.556778 6.424681 
1 1 1    8    3  -13 o  139.684   4.4995  196.118   8.8838  201.327   18.212  191.157   17.345  141.485   6.4360  137.883   6.2896 3.602524 8.998948 
1 1 1    8    3  -12 o  104.540   3.2490  109.347   4.7706  106.119   8.8585  113.115   10.338  102.889   4.3049  106.191   4.8675 -3.301445 6.498076 
1 1 1    8    3  -11 o  263.428   8.1328  703.516   30.191  700.859   57.539  706.448   63.522  263.079   10.936  263.777   12.041 -0.6973267 16.26568 
1 1 1    8    3  -10 o  174.693   5.6291  303.170   13.713  347.930   31.391  268.448   24.351  185.943   8.4411  163.442   7.4495 22.50038 11.25823 
1 1 1    8    3   -9 o  355.786   11.011  1286.79   55.155  1272.40  104.284  1302.95  117.074  353.992   14.730  357.579   16.370 -3.586823 22.02165 
1 1 1    8    3   -8 o   66.701   2.0065   44.008   1.8675   39.232   3.3254   50.126   4.2597   62.622   2.6551   70.780   3.0091 -8.158096 4.013016 
1 1 1    8    3   -7 o  146.285   4.7089  211.265   9.5673  184.956   16.744  246.338   22.322  135.849   6.1627  156.721   7.1214 -20.87218 9.417704 
1 1 1    8    3   -6 o  248.516   7.6322  621.403   26.701  613.475   50.415  630.330   56.766  246.922   10.209  250.110   11.348 -3.188095 15.26431 
1 1 1    8    3   -5 o   66.877   2.0009   44.276   1.8735   53.824   4.1762   36.507   3.3977   73.347   2.8469   60.407   2.8124 12.93998 4.001800 
1 1 1    8    3   -4 o  400.437   12.395  1633.62   69.926  1623.53  132.945  1644.81  147.514  399.505   16.639  401.368   18.376 -1.863037 24.78993 
1 1 1    8    3   -3 o  279.216   8.2556  787.833   32.404  814.146   61.743  758.771   68.194  284.291   10.859  274.141   12.438 10.14993 16.51110 
1 1 1    8    3   -2 o  109.736   3.5923  107.181   4.8689  173.651   15.676   77.236   7.0624  131.632   5.9546   87.840   4.0200 43.79196 7.184547 
1 1 1    8    3   -1 o  450.508   16.495  2095.20  104.914  2006.79  201.033  2191.70  219.428  440.912   22.797  460.103   23.846 -19.19040 32.98987 
1 1 1    8    3    0 o  197.175   6.0127  390.066   16.742  359.513   32.359  422.819   34.689  189.179   8.5525  205.171   8.4537 -15.99164 12.02537 
1 1 1    8    3    1 f   76.227   2.3474   58.152   2.5284   54.630   4.9881   61.771   5.1272   73.886   3.3756   78.568   3.2629 -4.682076 4.694752 
1 1 1    8    3    2 o   90.156   2.6507   81.350   3.3795   80.917   6.7120   81.790   6.8066   89.915   3.7324   90.398   3.7648 -0.4830933 5.301378 
1 1 1    8    3    3 o   78.557   2.3160   61.515   2.5616   57.344   4.7824   66.325   5.5164   75.702   3.1587   81.411   3.3880 -5.708679 4.632045 
1 1 1    8    3    4 o  167.157   5.0989  277.588   11.947  323.868   26.626  239.920   21.671  179.657   7.4102  154.658   7.0061 24.99907 10.19783 
1 1 1    8    3    5 o  416.390   18.433  1789.28   98.338  1739.43  156.028  1874.25  265.962  412.566   18.910  420.215   31.646 -7.648956 36.86511 
1 1 1    8    3    6 o  147.036   4.5078  216.768   9.3665  228.821   18.913  204.942   18.557  151.093   6.2586  142.980   6.4893 8.113251 9.015637 
1 1 1    8    3    7 o  254.622   8.2069  640.217   27.716  591.437   44.966  718.593   72.247  242.592   9.2677  266.652   13.547 -24.06007 16.41390 
1 1 1    8    3    8 o   57.359   2.0405   26.137   1.1937   18.818   1.5459   50.938   5.2384   43.376   1.7820   71.342   3.6713 -27.96608 4.080966 
1 1 1    8    3    9 o  197.825   6.2450  395.641   17.175  415.212   31.619  372.370   37.597  203.332   7.7753  192.318   9.7748 11.01364 12.49008 
1 1 1    8    3   10 o  164.179   5.4673  263.665   11.972  235.377   19.419  309.143   31.219  153.148   6.3399  175.210   8.9090 -22.06197 10.93459 
1 1 1    8    3   11 o  192.688   6.2554  374.714   16.981  422.819   34.778  328.817   33.182  204.847   8.4888  180.529   9.1902 24.31786 12.51078 
1 1 1    8    3   12 o   49.131   1.6831   14.323   0.7198   53.869   4.2263   6.2060   0.8675   73.355   2.8807   24.907   1.7415 48.44854 3.366190 
1 1 1    8    3   13 o   60.826   2.0433   37.144   1.7503   41.006   3.4978   33.277   3.5034   64.003   2.7325   57.649   3.0385 6.354031 4.086503 
1 1 1    8    3   14 o  128.402   4.2075  166.459   7.5866  175.186   14.497  156.879   15.915  132.004   5.4912  124.800   6.3763 7.203346 8.414943 
1 1 1    8    3   15 o   66.483   2.2554   43.826   2.0504   41.134   3.5034   47.624   4.9437   64.073   2.7339   68.893   3.5879 -4.820473 4.510793 
1 1 1    8    3   16 o   70.931   2.3776   50.566   2.3541   51.027   4.3208   50.015   5.1717   71.314   3.0295   70.548   3.6653 0.7655106 4.755249 
1 1 1    8    3   17 o   68.296   2.2629   45.842   2.1305   55.398   5.1327   39.060   3.6424   74.220   3.4578   62.372   2.9199 11.84771 4.525723 
1 1 1    8    3   18 o   35.868   1.3677   12.741   0.6864   10.805   1.2345   15.165   1.5459   32.838   1.8797   38.899   1.9871 -6.060459 2.735331 
1 1 1    8    3   19 o   19.435   1.2792   3.7004   0.3435   4.5655   0.8230   3.0807   0.5895   21.337   1.9286   17.533   1.6810 3.803629 2.558381 
1 1 1    8    3   20 o   16.760   1.4567   2.8856   0.3334   2.3022   0.7174   3.3922   0.6228   15.129   2.3708   18.390   1.6933 -3.261490 2.913441 
1 1 1    8    3   21 o   24.061   1.2265   5.7867   0.4134   6.1059   0.9120   5.5220   0.7563   24.660   1.8491   23.463   1.6117 1.197300 2.452912 
1 1 1    8    3   22 o   32.705   1.3233   10.585   0.6028   13.335   1.3847   8.4637   1.0677   36.402   1.9019   29.007   1.8404 7.395622 2.646576 
1 1 1    8    3   23 o   31.010   1.2293   9.6702   0.5314   9.7038   1.1789   9.6426   0.9676   31.042   1.8989   30.979   1.5617 0.6288719E-01 2.458627 
1 1 1    8    3   24 o   14.657   1.8221   2.1538   0.3501   2.6025   0.9009   1.8685   0.5728   15.719   2.9738   13.596   2.1065 2.123390 3.644267 
1 1 1    8    3   25 o   10.849   2.3111   1.2038   0.3679   1.0288   1.0288   1.3013   0.5728   10.626   3.8056   11.072   2.6234 -0.4466734 4.622197 
1 1 1    8    3   26 o   18.393   1.7373   3.6771   0.3899   2.8639   0.9732   4.2207   0.6506   16.352   3.0883   20.434   1.5920 -4.081676 3.474536 
1 1 1    8    3   27 o   22.901   1.5097   5.5823   0.4424   2.6915   0.8230   8.9420   0.9565   16.114   2.5538   29.688   1.6109 -13.57415 3.019395 
1 1 1    8    3   28 o   8.2237   2.6222  -0.2561   0.5774  -0.0167   1.5737  -0.3948   0.9120   9.6205   4.2329   6.8269   3.0962 2.793630 5.244425 
1 1 1    8    3   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4  -28 f   10.502   4.1159   1.0121   1.2568   1.0121   1.2568  ?   ?    10.502   4.1159  ?   ?       ?      ? 
1 1 1    8    4  -27 o   24.141   5.7806   7.2514   2.7582   7.2514   2.7582  ?   ?    24.141   5.7806  ?   ?       ?      ? 
1 1 1    8    4  -26 o   16.008   2.8052   2.7675   0.6117   1.9908   1.0121   3.9538   1.5459   13.377   3.6727   18.639   4.2412 -5.262537 5.610442 
1 1 1    8    4  -25 o   13.354   2.2644   1.9564   0.4133   1.3902   1.1011   2.2967   0.6617   11.701   3.9559   15.007   2.2049 -3.305874 4.528882 
1 1 1    8    4  -24 o   12.561   2.1024   1.6701   0.3661   1.8351   0.7952   1.5293   0.6784   13.124   3.0794   11.998   2.8631 1.125957 4.204750 
1 1 1    8    4  -23 o   60.434   1.6872   36.868   1.4332   34.216   2.6470   40.000   3.1252   58.114   2.2774   62.754   2.4901 -4.640095 3.374479 
1 1 1    8    4  -22 o   23.055   1.1012   5.3406   0.3566   6.3061   0.7452   4.4543   0.6840   25.058   1.4869   21.051   1.6246 4.006857 2.202304 
1 1 1    8    4  -21 o   22.489   1.1322   4.9694   0.3509   3.5089   0.6117   6.9345   0.8230   18.694   1.6361   26.284   1.5656 -7.590282 2.264471 
1 1 1    8    4  -20 o   29.572   1.2865   8.7732   0.5376   8.6139   1.0455   8.9420   1.1066   29.298   1.7842   29.846   1.8539 -0.5485783 2.572958 
1 1 1    8    4  -19 o   72.954   2.3263   53.751   2.3947   55.025   4.6545   52.401   4.9325   73.873   3.1504   72.035   3.4237 1.837181 4.652569 
1 1 1    8    4  -18 o   72.000   2.2727   52.204   2.3105   56.788   4.7880   47.930   4.4654   75.055   3.1896   68.945   3.2384 6.110611 4.545440 
1 1 1    8    4  -17 o  108.640   3.3920  119.013   5.1627  114.171   9.4591  124.831   11.367  106.305   4.4490  110.974   5.1213 -4.668564 6.783904 
1 1 1    8    4  -16 o   49.542   1.6495   23.771   1.1039   19.992   1.8073   29.701   2.8361   44.670   2.0229   54.414   2.6060 -9.743801 3.299044 
1 1 1    8    4  -15 o   75.064   2.3591   55.449   2.4583   68.405   5.7722   45.839   4.2819   82.537   3.4967   67.590   3.1676 14.94726 4.718119 
1 1 1    8    4  -14 o  162.161   5.0313  266.392   11.495  265.234   21.866  267.675   24.234  161.895   6.7530  162.427   7.4601 -0.5320740 10.06260 
1 1 1    8    4  -13 o  129.248   3.9925  168.055   7.2841  170.654   14.153  165.298   15.009  130.305   5.4306  128.191   5.8541 2.113174 7.985087 
1 1 1    8    4  -12 o  120.226   3.7670  140.646   6.1204  120.383   10.054  172.172   15.643  109.560   4.5884  130.891   5.9755 -21.33170 7.533954 
1 1 1    8    4  -11 o  143.042   4.7163  205.028   9.3276  199.442   16.483  212.310   21.487  140.904   5.8489  145.181   7.4002 -4.277054 9.432519 
1 1 1    8    4  -10 o   56.139   2.0977   22.294   1.0725   14.692   1.3235   54.781   5.6555   38.324   1.7267   73.954   3.8236 -35.63060 4.195427 
1 1 1    8    4   -9 o  115.351   3.7155  133.002   6.0403  124.976   11.367  142.104   12.890  111.657   5.0899  119.044   5.4141 -7.386665 7.430956 
1 1 1    8    4   -8 o  162.715   5.0105  265.104   11.442  256.225   21.148  275.571   24.930  159.796   6.6173  165.635   7.5254 -5.839722 10.02100 
1 1 1    8    4   -7 o  249.755   7.6714  628.753   27.017  631.837   51.856  625.398   56.404  250.481   10.351  249.029   11.325 1.451584 15.34274 
1 1 1    8    4   -6 o  224.878   6.6602  508.731   20.986  513.073   39.043  503.686   45.377  226.010   8.6375  223.745   10.140 2.264130 13.32041 
1 1 1    8    4   -5 o  384.576   11.534  1491.22   61.291  1418.22  107.520  1588.01  142.549  374.363   14.360  394.788   18.054 -20.42487 23.06864 
1 1 1    8    4   -4 o  163.600   4.8256  269.027   11.114  282.278   21.487  254.829   23.022  167.810   6.4023  159.391   7.2219 8.419464 9.651204 
1 1 1    8    4   -3 o  303.958   9.1869  900.056   36.999  779.852   59.146  1100.87   98.812  278.323   10.625  329.594   14.990 -51.27048 18.37385 
1 1 1    8    4   -2 o  450.745   15.624  2087.84   98.769  2038.37  182.715  2146.06  214.980  445.849   20.491  455.640   23.591 -9.790863 31.24741 
1 1 1    8    4   -1 o  239.335   6.9845  575.362   23.599  602.542   49.403  550.503   45.182  244.707   10.094  233.962   9.6559 10.74419 13.96901 
1 1 1    8    4    0 o  186.505   5.4553  342.077   14.052  409.267   33.594  293.761   24.157  201.876   8.3203  171.134   7.0578 30.74211 10.91059 
1 1 1    8    4    1 o  174.389   5.0967  301.767   12.412  343.309   28.205  269.121   22.166  184.958   7.6247  163.820   6.7653 21.13765 10.19340 
1 1 1    8    4    2 o  223.456   6.5363  495.172   20.332  571.796   46.940  436.621   35.868  238.424   9.8438  208.488   8.6019 29.93576 13.07258 
1 1 1    8    4    3 o  318.354   9.3278  1017.18   41.667  1123.72   92.022  929.013   76.146  333.332   13.803  303.376   12.550 29.95569 18.65553 
1 1 1    8    4    4 o  315.831   9.2511  1000.30   40.976  1109.05   90.804  910.867   74.672  331.209   13.708  300.452   12.427 30.75732 18.50215 
1 1 1    8    4    5 o   95.682   3.0533   81.096   3.5250   60.486   5.0326  129.286   11.767   77.749   3.2365  113.616   5.1784 -35.86646 6.106574 
1 1 1    8    4    6 o   81.273   2.6323   65.782   3.0077   60.925   5.5609   71.502   6.5508   78.025   3.5635   84.521   3.8752 -6.495995 5.264609 
1 1 1    8    4    7 o  286.032   8.8356  820.176   35.201  764.854   62.788  890.765   80.116  275.383   11.400  296.680   13.502 -21.29672 17.67119 
1 1 1    8    4    8 o  323.045   11.406  1067.98   48.998  1080.92   82.046  1048.81  121.645  326.756   12.555  319.335   19.047 7.421478 22.81213 
1 1 1    8    4    9 o  157.421   5.0925  243.993   10.649  225.173   17.306  274.103   27.688  149.824   5.7753  165.018   8.3893 -15.19409 10.18504 
1 1 1    8    4   10 o  177.998   5.6429  320.379   13.922  331.147   25.269  307.168   31.002  181.490   6.9615  174.505   8.8829 6.985321 11.28572 
1 1 1    8    4   11 o  132.209   4.2537  174.358   7.6207  168.190   12.907  183.249   18.607  129.474   4.9843  134.944   6.8943 -5.469238 8.507356 
1 1 1    8    4   12 o  142.875   4.5000  206.577   9.0086  229.249   17.528  182.604   18.535  151.059   5.8017  134.691   6.8804 16.36766 9.000003 
1 1 1    8    4   13 f  114.364   3.6220  132.171   5.7744  140.486   10.777  122.574   12.440  118.316   4.5544  110.412   5.6333 7.903549 7.244075 
1 1 1    8    4   14 o  165.583   5.4228  278.431   12.646  317.451   26.147  241.883   24.490  176.910   7.3901  154.257   7.9381 22.65245 10.84559 
1 1 1    8    4   15 o   30.486   1.2425   9.1283   0.5209   8.0633   0.8897   10.632   1.2568   28.384   1.5673   32.587   1.9283 -4.202805 2.484942 
1 1 1    8    4   16 o   29.375   1.2440   8.2009   0.4908   12.918   1.2679   5.2217   0.8008   35.916   1.7651   22.835   1.7534 13.08102 2.487949 
1 1 1    8    4   17 o  177.963   6.2813  327.354   15.541  307.547   27.649  352.779   35.490  172.513   8.0136  183.413   9.6748 -10.89993 12.56264 
1 1 1    8    4   18 o   40.551   1.4958   16.502   0.8577   16.460   1.7294   16.544   1.7016   40.498   2.1352   40.603   2.0955 -0.1051903 2.991670 
1 1 1    8    4   19 o   38.076   1.4421   14.340   0.7664   12.073   1.3624   17.256   1.7517   34.690   1.9637   41.462   2.1124 -6.772469 2.884160 
1 1 1    8    4   20 o   58.674   1.9048   34.031   1.5481   28.917   2.6804   41.023   3.6646   53.589   2.5008   63.758   2.8739 -10.16921 3.809627 
1 1 1    8    4   21 o   17.311   1.4292   3.0310   0.3427   2.8750   0.7618   3.1586   0.6228   16.891   2.2552   17.731   1.7563 -0.8402939 2.858448 
1 1 1    8    4   22 o   79.917   2.1458   64.396   2.3972   72.492   5.4108   57.956   4.3042   84.300   3.2092   75.533   2.8492 8.766693 4.291511 
1 1 1    8    4   23 o   16.866   1.4292   2.8241   0.3347   3.3755   0.7841   2.4134   0.5839   18.266   2.1463   15.466   1.8877 2.800575 2.858343 
1 1 1    8    4   24 o   21.165   1.5713   4.3786   0.4491   5.5387   1.1567   3.6424   0.7340   23.340   2.4778   18.989   1.9328 4.351414 3.142541 
1 1 1    8    4   25 o   12.087   2.7234   1.4484   0.4604   1.7016   1.4848   1.3346   0.6673   13.019   4.5809   11.155   2.9467 1.864592 5.446843 
1 1 1    8    4   26 o   18.983   2.6848   4.1075   0.7090   2.1910   1.4125   6.0392   1.4236   13.984   4.4746   23.981   2.9681 -9.997529 5.369514 
1 1 1    8    4   27 o   34.118   1.6790   12.031   0.7897   12.195   1.8184   11.906   1.3958   34.175   2.6605   34.062   2.0489 0.1131706 3.357999 
1 1 1    8    4   28 o   11.171   2.6697   1.3684   0.5157   0.9509   1.1511   1.7072   0.9342   10.174   3.9489   12.168   3.5939 -1.993663 5.339494 
1 1 1    8    4   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5  -27 o   9.2393   4.0419   0.0000   0.0000  ?   ?    0.0167   1.4180  ?   ?    9.2393   4.0419      ?      ? 
1 1 1    8    5  -26 o   26.683   3.1574   0.0000   0.0000  ?   ?    7.5184   1.6850  ?   ?    26.683   3.1574      ?      ? 
1 1 1    8    5  -25 o   9.3370   2.2196   0.8511   0.3435   0.7007   0.8341   0.9565   0.5839   9.1341   3.4064   9.5398   2.8465 -0.4056664 4.439184 
1 1 1    8    5  -24 o   24.656   1.5664   6.2182   0.5386   6.6787   1.0121   5.6944   1.1511   25.679   1.9707   23.633   2.4354 2.046410 3.132863 
1 1 1    8    5  -23 o   20.241   1.1643   4.1326   0.3316   4.2652   0.6339   3.9872   0.6951   20.591   1.5394   19.891   1.7473 0.6995411 2.328677 
1 1 1    8    5  -22 o   10.842   1.9993   1.1864   0.3605   1.9074   0.5617  -0.1057   1.0065   13.750   2.0424   7.9346   3.4378 5.815378 3.998688 
1 1 1    8    5  -21 o   9.5366   1.9980   0.8440   0.3100   1.5571   0.7007   0.2780   0.5561   12.145   2.9168   6.9278   2.7312 5.217663 3.995928 
1 1 1    8    5  -20 o   12.413   1.5813   1.5653   0.2707   1.3457   0.5005   1.8240   0.5895   11.363   2.2826   13.463   2.1891 -2.100284 3.162632 
1 1 1    8    5  -19 o   60.053   1.8386   36.080   1.5517   41.796   3.3866   31.247   2.8639   64.408   2.6290   55.699   2.5709 8.708984 3.677120 
1 1 1    8    5  -18 o   53.384   2.0011   28.960   1.4850   32.042   2.8027   25.486   3.1586   56.473   2.4814   50.295   3.1401 6.178516 4.002202 
1 1 1    8    5  -17 o   48.764   1.6820   23.258   1.1324   31.013   2.7082   17.684   1.9463   55.563   2.4370   41.965   2.3190 13.59747 3.364033 
1 1 1    8    5  -16 o  148.000   4.9725  223.360   10.140  215.313   17.750  234.081   23.651  145.357   6.1058  150.643   7.8499 -5.286011 9.944920 
1 1 1    8    5  -15 o   31.471   1.2702   9.8996   0.5612   11.845   1.1900   8.1634   1.0621   34.393   1.7301   28.549   1.8602 5.843554 2.540353 
1 1 1    8    5  -14 o   34.531   1.2887   11.673   0.5968   10.588   0.9787   13.368   1.5293   32.527   1.5045   36.536   2.0928 -4.009216 2.577456 
1 1 1    8    5  -13 o   54.751   1.9163   27.985   1.3260   22.878   1.9908   38.170   3.9705   47.803   2.0823   61.698   3.2177 -13.89484 3.832672 
1 1 1    8    5  -12 o   72.857   2.5237   48.679   2.2673   38.871   3.3199   69.806   7.1513   62.305   2.6642   83.408   4.2870 -21.10240 5.047383 
1 1 1    8    5  -11 o  113.240   3.7216  129.091   5.9043  133.651   11.088  123.897   12.629  115.422   4.8035  111.059   5.6857 4.363091 7.443130 
1 1 1    8    5  -10 o  145.477   4.8206  210.747   9.5962  198.264   16.433  228.270   23.067  140.476   5.8489  150.479   7.6644 -10.00323 9.641209 
1 1 1    8    5   -9 o   88.994   2.6374   76.428   3.2091  104.167   8.0077   57.878   5.3552  101.967   3.9266   76.020   3.5222 25.94658 5.274861 
1 1 1    8    5   -8 o  231.964   6.9168  543.125   22.429  540.566   41.195  546.182   49.236  231.561   8.8951  232.368   10.594 -0.8076477 13.83353 
1 1 1    8    5   -7 o  203.218   6.0524  414.485   17.119  403.828   30.802  427.818   38.537  200.417   7.6845  206.019   9.3528 -5.602173 12.10480 
1 1 1    8    5   -6 o  116.898   3.6108  136.988   5.9541  138.250   11.472  135.625   12.379  117.469   4.8831  116.328   5.3206 1.140984 7.221689 
1 1 1    8    5   -5 o   79.735   2.4629   61.352   2.6059   53.057   4.1707   75.167   6.9456   72.819   2.8637   86.651   4.0078 -13.83130 4.925795 
1 1 1    8    5   -4 o  149.921   4.6638  218.271   9.4339  186.736   15.454  267.691   24.218  136.513   5.6602  163.329   7.4138 -26.81612 9.327500 
1 1 1    8    5   -3 o  116.899   3.6826  125.242   5.4145   96.921   8.0355  183.744   16.599   98.399   4.0831  135.399   6.1298 -37.00006 7.365187 
1 1 1    8    5   -2 o  291.357   8.9623  853.168   36.558  902.532   80.928  812.495   66.681  298.817   13.541  283.896   11.744 14.92154 17.92454 
1 1 1    8    5   -1 o  171.183   4.9913  293.607   12.070  304.488   25.030  283.473   23.311  174.234   7.1828  168.132   6.9325 6.102768 9.982559 
1 1 1    8    5    0 o  174.733   5.1053  304.354   12.526  334.956   27.538  278.819   22.978  182.717   7.5356  166.749   6.8899 15.96802 10.21061 
1 1 1    8    5    1 o  243.609   7.1150  594.030   24.370  549.780   45.082  646.096   53.046  233.842   9.6395  253.377   10.468 -19.53481 14.23001 
1 1 1    8    5    2 o  264.318   7.7317  694.424   28.465  800.072   65.535  613.303   50.321  281.739   11.631  246.898   10.191 34.84085 15.46343 
1 1 1    8    5    3 o  161.378   4.7163  259.616   10.692  284.892   23.428  238.397   19.669  168.543   6.9502  154.213   6.3772 14.33017 9.432624 
1 1 1    8    5    4 o  142.243   4.1830  193.901   7.9903  255.725   21.020  155.989   12.890  159.695   6.5814  124.790   5.1647 34.90479 8.365944 
1 1 1    8    5    5 o  228.661   6.6914  519.503   21.320  460.016   37.753  596.681   48.981  213.903   8.8248  243.418   10.061 -29.51488 13.38285 
1 1 1    8    5    6 f  243.645   7.4921  598.984   25.740  600.679   49.364  597.137   53.785  244.101   10.111  243.189   11.058 0.9122467 14.98424 
1 1 1    8    5    7 o  370.187   11.582  1393.19   59.714  1299.46  106.553  1512.68  135.842  356.879   14.928  383.495   17.711 -26.61560 23.16332 
1 1 1    8    5    8 o  313.130   10.320  1005.26   45.400  1062.75   87.195  942.809   94.714  322.987   13.498  303.273   15.615 19.71387 20.64071 
1 1 1    8    5    9 o  128.033   4.3895  148.680   6.7885  117.319   9.7650  220.207   22.271  108.180   4.5133  147.886   7.5299 -39.70605 8.778933 
1 1 1    8    5   10 o  160.021   5.0395  254.370   10.647  241.828   17.300  274.443   27.688  155.177   5.5743  164.865   8.3971 -9.688263 10.07892 
1 1 1    8    5   11 o  170.637   5.3646  291.042   12.184  281.327   20.103  305.990   30.930  167.307   6.0078  173.967   8.8896 -6.660843 10.72927 
1 1 1    8    5   12 o   98.168   3.0250   97.616   4.1423  110.607   8.0133   83.714   8.5749  105.028   3.8148   91.309   4.6956 13.71927 6.049921 
1 1 1    8    5   13 o  130.400   4.1415  168.521   7.0778  158.269   11.361  185.462   18.774  125.468   4.5274  135.333   6.9361 -9.864532 8.282963 
1 1 1    8    5   14 o   30.184   1.1718   9.1400   0.4867   9.2756   0.8619   8.9642   1.1177   30.446   1.4155   29.923   1.8677 0.5228901 2.343528 
1 1 1    8    5   15 o  122.604   4.1746  146.084   6.6616  125.471   10.404  182.771   18.518  111.463   4.6672  133.744   6.9229 -22.28046 8.349204 
1 1 1    8    5   16 o   40.471   1.4506   16.169   0.8176   20.781   1.8629   12.562   1.4570   45.538   2.0455   35.405   2.0576 10.13290 2.901296 
1 1 1    8    5   17 o   60.664   2.0309   37.095   1.7361   41.351   3.5201   32.954   3.4255   64.119   2.7449   57.209   2.9939 6.910496 4.061772 
1 1 1    8    5   18 o   35.202   1.4319   12.352   0.7086   14.330   1.5404   10.666   1.3124   37.796   2.0378   32.608   2.0123 5.187561 2.863897 
1 1 1    8    5   19 o   67.448   2.1516   45.620   2.0347   50.560   4.5155   41.568   3.7036   70.714   3.1928   64.183   2.8852 6.531059 4.303270 
1 1 1    8    5   20 o   39.894   1.4925   15.764   0.8257   13.913   1.4403   18.251   1.9352   37.210   1.9353   42.578   2.2725 -5.368027 2.984960 
1 1 1    8    5   21 o   30.803   1.3158   9.1600   0.5519   6.4340   0.9176   13.274   1.3847   25.291   1.8140   36.315   1.9065 -11.02440 2.631582 
1 1 1    8    5   22 o   30.977   1.3199   9.3444   0.5609   6.9901   0.9454   12.779   1.3791   26.349   1.7939   35.606   1.9366 -9.257250 2.639832 
1 1 1    8    5   23 o   13.833   1.8074   2.0341   0.3365   1.5293   0.7174   2.4802   0.6339   11.997   2.9956   15.668   2.0231 -3.670181 3.614739 
1 1 1    8    5   24 o   8.3006   2.3397   0.3952   0.4129   0.3615   0.8341   0.4282   0.8175   8.2423   3.3115   8.3588   3.3063 -0.1164856 4.679494 
1 1 1    8    5   25 o   16.174   2.1353   3.0136   0.4236   1.8852   1.0844   3.7369   0.6951   13.155   3.8677   19.194   1.8108 -6.038806 4.270565 
1 1 1    8    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   27 o   19.512   5.8280   4.9047   2.4468   4.9047   2.4468  ?   ?    19.512   5.8280  ?   ?       ?      ? 
1 1 1    8    5   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6  -26 o   12.466   3.3449   1.4897   0.7967   1.9797   1.8462   1.1177   1.4014   13.664   5.0734   11.268   4.3605 2.396263 6.689744 
1 1 1    8    6  -25 o   8.4729   2.1760   0.6423   0.3328   0.5783   0.7841   0.6896   0.5783   8.5598   3.2740   8.3860   2.8670 0.1738033 4.351900 
1 1 1    8    6  -24 o   40.205   1.2707   16.382   0.7201   16.483   1.3791   16.271   1.5070   40.360   1.7085   40.050   1.8814 0.3095436 2.541413 
1 1 1    8    6  -23 o   36.043   1.2647   13.118   0.6436   12.117   1.2735   14.141   1.3013   34.642   1.8380   37.443   1.7376 -2.800900 2.529367 
1 1 1    8    6  -22 o   36.735   1.2246   13.669   0.6311   15.370   1.2456   11.923   1.2790   39.085   1.5935   34.385   1.8598 4.699692 2.449126 
1 1 1    8    6  -21 o   25.474   1.2786   6.5531   0.4460   6.6898   0.7841   6.3728   1.0343   25.807   1.5192   25.141   2.0570 0.6655731 2.557198 
1 1 1    8    6  -20 o   13.101   2.0035   1.8325   0.3490   2.0965   0.5839   1.4403   0.8675   14.427   2.0236   11.774   3.4586 2.653538 4.007078 
1 1 1    8    6  -19 o   22.433   1.3224   4.2418   0.3546   1.9130   0.5060   9.6927   1.1845   13.802   1.8332   31.064   1.9065 -17.26114 2.644883 
1 1 1    8    6  -18 o   88.068   2.8744   76.521   3.3588   67.471   5.3997   91.416   8.8863   81.655   3.3064   94.480   4.7028 -12.82423 5.748757 
1 1 1    8    6  -17 o   50.527   1.7530   25.644   1.2358   25.619   2.2577   25.675   2.7304   50.521   2.2345   50.532   2.7017 -0.1129150E-01 3.505957 
1 1 1    8    6  -16 o   24.029   1.4577   5.9769   0.4658   6.8844   0.8230   4.7935   1.0733   26.214   1.5698   21.844   2.4566 4.369610 2.915379 
1 1 1    8    6  -15 o  102.603   3.3981  106.668   4.8688  108.193   8.9698  104.857   10.649  103.519   4.3324  101.687   5.2362 1.831879 6.796197 
1 1 1    8    6  -14 o   13.844   1.4171   2.0182   0.2559   2.4913   0.4782   1.4736   0.5505   15.775   1.5158   11.913   2.3949 3.862751 2.834290 
1 1 1    8    6  -13 o   69.242   2.6276   45.614   2.2608   39.749   3.3810   57.450   6.8232   62.965   2.6848   75.518   4.5176 -12.55281 5.255214 
1 1 1    8    6  -12 o   36.689   1.3257   13.364   0.6531   12.896   1.0899   14.064   1.6293   35.900   1.5180   37.478   2.1737 -1.578175 2.651344 
1 1 1    8    6  -11 o  132.419   4.3492  177.484   8.0937  188.688   15.604  165.410   16.816  136.856   5.7009  127.982   6.5698 8.874390 8.698385 
1 1 1    8    6  -10 o   29.354   1.2997   5.4360   0.3352   2.9306   0.4059   17.311   1.9241   17.117   1.1858   41.590   2.3132 -24.47265 2.599384 
1 1 1    8    6   -9 f   17.325   1.3262   2.8166   0.2618   0.8897   0.4004   6.4562   0.7563   9.2439   2.1954   25.405   1.4884 -16.16136 2.652416 
1 1 1    8    6   -8 o  113.351   3.3451  125.452   5.2341  164.036   12.579   97.956   8.9642  127.867   4.9187   98.835   4.5349 29.03208 6.690256 
1 1 1    8    6   -7 o  155.814   4.7832  226.604   9.3941  183.455   14.052  313.619   28.338  135.224   5.1960  176.404   8.0322 -41.17998 9.566355 
1 1 1    8    6   -6 o   90.363   2.7104   81.855   3.4308   82.719   6.3784   80.850   7.4238   90.890   3.5088   89.835   4.1319 1.055176 5.420772 
1 1 1    8    6   -5 o  172.778   5.3122  300.314   12.954  304.599   25.124  295.752   26.742  174.088   7.2160  171.469   7.7981 2.619324 10.62449 
1 1 1    8    6   -4 o  224.648   6.8907  508.838   21.871  543.925   44.693  475.214   42.830  232.254   9.6216  217.043   9.8668 15.21107 13.78146 
1 1 1    8    6   -3 o  120.205   3.5360  141.203   5.8386  172.694   14.258  119.365   9.8873  131.251   5.4317  109.160   4.5288 22.09026 7.071999 
1 1 1    8    6   -2 o  363.355   11.308  1338.87   57.357  1260.66  103.294  1436.51  128.974  352.069   14.670  374.641   17.213 -22.57257 22.61605 
1 1 1    8    6   -1 o  251.713   7.3663  637.977   26.180  611.890   50.215  666.393   54.697  246.389   10.190  257.037   10.640 -10.64801 14.73256 
1 1 1    8    6    0 o  516.886   22.797  2879.34  166.512  2797.03  323.551  2966.63  343.070  509.869   31.729  523.903   32.742 -14.03333 45.59320 
1 1 1    8    6    1 o  284.976   8.3541  815.643   33.422  898.072   73.565  747.015   61.248  297.950   12.345  272.003   11.259 25.94730 16.70820 
1 1 1    8    6    2 o  242.354   7.0892  591.704   24.282  576.222   47.268  608.059   49.931  239.123   9.8836  245.585   10.166 -6.462326 14.17848 
1 1 1    8    6    3 o  164.568   4.8113  270.587   11.136  250.386   20.637  294.267   24.190  157.953   6.5325  171.183   7.0655 -13.23051 9.622653 
1 1 1    8    6    4 o  188.110   5.5032  355.534   14.628  367.354   30.174  344.410   28.394  191.128   7.8935  185.092   7.6702 6.036148 11.00639 
1 1 1    8    6    5 o  144.419   4.2270  209.282   8.6328  211.154   17.400  207.439   17.133  145.058   5.9976  143.780   5.9581 1.278320 8.454057 
1 1 1    8    6    6 o  284.123   8.3721  816.347   33.495  878.075   72.031  762.691   62.610  293.978   12.251  274.268   11.414 19.70959 16.74421 
1 1 1    8    6    7 o  181.392   5.9798  330.690   15.005  322.138   26.565  341.791   34.483  178.885   7.4250  183.898   9.3756 -5.013123 11.95965 
1 1 1    8    6    8 o  281.818   9.4289  806.642   36.447  766.395   62.933  862.026   86.600  274.400   11.467  289.236   14.971 -14.83588 18.85781 
1 1 1    8    6    9 o  223.193   7.5418  486.414   22.053  421.985   34.772  598.116   60.286  204.403   8.5058  241.983   12.457 -37.57968 15.08368 
1 1 1    8    6   10 o  220.999   7.3901  488.367   22.116  449.845   36.997  545.621   54.986  210.872   8.7723  231.126   11.895 -20.25374 14.78013 
1 1 1    8    6   11 f   39.258   1.3479   15.597   0.7322   17.094   1.3569   13.841   1.5904   41.332   1.6414   37.184   2.1386 4.148258 2.695866 
1 1 1    8    6   12 o   31.622   1.1905   9.8772   0.5028   9.3590   0.8286   10.677   1.2790   30.585   1.3545   32.659   1.9581 -2.073898 2.380983 
1 1 1    8    6   13 o  233.773   7.7723  564.978   24.476  540.138   41.079  601.597   60.558  229.111   8.9648  238.436   12.699 -9.325531 15.54457 
1 1 1    8    6   14 o   26.402   1.0999   7.0906   0.3988   7.9466   0.7340   6.0725   0.8731   28.179   1.3025   24.625   1.7727 3.553953 2.199789 
1 1 1    8    6   15 o   59.476   1.9998   34.707   1.5743   31.781   2.5413   39.471   4.1373   56.301   2.2569   62.651   3.3019 -6.350494 3.999506 
1 1 1    8    6   16 o   73.714   2.5566   51.433   2.3879   42.630   3.6035   68.727   7.0791   65.102   2.7675   82.325   4.2994 -17.22290 5.113175 
1 1 1    8    6   17 o   12.083   1.5687   1.5908   0.2395   1.9352   0.4059   1.0955   0.5839   13.900   1.4602   10.266   2.7768 3.633698 3.137325 
1 1 1    8    6   18 o   41.196   1.4542   16.420   0.7989   13.991   1.2846   20.414   2.1131   37.345   1.7199   45.047   2.3455 -7.702393 2.908489 
1 1 1    8    6   19 o   21.257   1.4133   4.5564   0.4209   3.7147   0.8175   5.4497   0.8675   19.220   2.1266   23.295   1.8620 -4.074823 2.826548 
1 1 1    8    6   20 o   52.559   1.7560   27.510   1.2761   24.635   2.2132   31.425   3.0140   49.417   2.2394   55.701   2.7055 -6.284737 3.512058 
1 1 1    8    6   21 o   18.571   1.6216   3.6827   0.3863   2.3022   0.7897   5.0048   0.7563   14.832   2.7649   22.309   1.6950 -7.476959 3.243109 
1 1 1    8    6   22 o   44.973   1.3540   20.119   0.8501   16.972   1.5126   24.157   1.9408   41.028   1.8433   48.917   1.9837 -7.888264 2.707964 
1 1 1    8    6   23 o   24.965   1.3743   6.3069   0.4822   6.4117   0.9120   6.1893   1.0232   25.203   1.8093   24.727   2.0690 0.4764633 2.748527 
1 1 1    8    6   24 o   47.466   1.2804   22.631   0.8527   19.424   1.5571   26.514   1.8852   43.792   1.7778   51.140   1.8431 -7.347576 2.560800 
1 1 1    8    6   25 o   15.306   2.5574   2.6010   0.5463   3.0919   1.1511   2.1576   1.0399   16.710   3.5511   13.902   3.6812 2.807976 5.114867 
1 1 1    8    6   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7  -27 o   14.310   4.7876   0.0000   0.0000  ?   ?    2.6136   1.6127  ?   ?    14.310   4.7876      ?      ? 
1 1 1    8    7  -26 o   9.4470   2.6688   0.3719   0.5721   1.1011   0.8619  -1.0677   1.7016   10.249   3.5001   8.6451   4.0298 1.603766 5.337613 
1 1 1    8    7  -25 o   36.257   2.1419   13.949   0.8957   14.136   1.3291   13.563   2.7471   37.246   1.7842   35.268   3.8946 1.978218 4.283865 
1 1 1    8    7  -24 o   8.8020   2.0935   0.7488   0.3190   1.0065   0.5895   0.4449   0.6951   9.7159   2.8500   7.8881   3.0672 1.827866 4.186903 
1 1 1    8    7  -23 o   14.227   1.7240   2.2716   0.3198   3.5757   0.6395   0.9676   0.6395   18.799   1.7009   9.6545   2.9992 9.144198 3.447950 
1 1 1    8    7  -22 o   17.721   1.5540   3.1948   0.3841   3.0418   0.8341   3.3254   0.7118   17.303   2.4104   18.140   1.9620 -0.8369617 3.107966 
1 1 1    8    7  -21 o   19.204   1.3444   3.7975   0.3531   4.9437   0.7118   2.6692   0.7007   22.164   1.6058   16.244   2.1567 5.919197 2.688823 
1 1 1    8    7  -20 o   63.586   1.8312   40.659   1.6230   37.964   2.9028   44.076   3.6813   61.281   2.3684   65.890   2.7935 -4.609257 3.662408 
1 1 1    8    7  -19 o   14.227   1.5342   2.0386   0.3080   1.9908   0.5895   2.0909   0.6451   14.056   2.0968   14.397   2.2402 -0.3412933 3.068455 
1 1 1    8    7  -18 o   52.689   1.7669   27.325   1.2531   24.524   2.0631   31.658   3.1920   49.390   2.0886   55.989   2.8505 -6.598736 3.533800 
1 1 1    8    7  -17 o   28.192   1.2998   7.6847   0.5007   10.977   1.2401   5.4553   0.8397   33.069   1.8750   23.315   1.8007 9.753300 2.599687 
1 1 1    8    7  -16 o   80.298   2.6722   65.329   3.0223   72.520   6.0781   58.217   6.0114   84.746   3.5860   75.850   3.9627 8.896461 5.344389 
1 1 1    8    7  -15 o   49.300   1.7850   21.345   1.0136   16.410   1.4069   34.061   3.6257   40.461   1.7386   58.139   3.1181 -17.67759 3.570088 
1 1 1    8    7  -14 o   45.471   1.5092   20.927   0.9443   22.360   1.7072   19.152   2.1131   47.246   1.8067   43.695   2.4181 3.550835 3.018478 
1 1 1    8    7  -13 o  102.585   3.3335  105.289   4.6159  100.408   7.7464  112.486   11.422   99.846   3.8791  105.324   5.4224 -5.477638 6.667084 
1 1 1    8    7  -12 o   12.295   1.4975   1.8217   0.2313   2.8249   0.4115   0.5338   0.5283   16.802   1.2246   7.7882   2.7333 9.014177 2.995041 
1 1 1    8    7  -11 o   25.502   1.1585   6.3236   0.3861   10.994   0.9620   3.1920   0.6451   33.147   1.4512   17.857   1.8062 15.28929 2.316936 
1 1 1    8    7  -10 o  152.176   5.0363  221.643   9.6275  189.850   14.497  284.497   28.661  137.285   5.2800  167.067   8.5777 -29.78154 10.07250 
1 1 1    8    7   -9 o   61.004   1.9176   36.098   1.5615   31.547   2.5247   43.475   4.0928   56.138   2.2486   65.870   3.1067 -9.732731 3.835127 
1 1 1    8    7   -8 o  341.950   10.410  1206.09   49.674  1193.58   90.643  1221.24  109.900  340.988   13.291  342.912   16.025 -1.923889 20.81930 
1 1 1    8    7   -7 o  141.478   4.1719  199.946   8.2951  234.982   17.967  169.897   15.409  152.926   5.8745  130.029   5.9253 22.89742 8.343820 
1 1 1    8    7   -6 o   60.602   1.9554   34.713   1.5506   28.105   2.4134   46.589   4.3375   52.995   2.2770   68.209   3.1796 -15.21369 3.910847 
1 1 1    8    7   -5 o   95.445   2.9449   90.424   3.9402  105.563   8.7751   78.086   7.1513  102.619   4.2756   88.270   4.0508 14.34887 5.889807 
1 1 1    8    7   -4 f  336.029   9.9692  1156.63   47.358  1133.34   92.845  1180.89   96.665  332.658   13.955  339.399   14.241 -6.741486 19.93841 
1 1 1    8    7   -3 o  108.395   3.1807  117.040   4.8413  128.936   10.644  107.114   8.8808  113.405   4.6927  103.386   4.2950 10.01947 6.361497 
1 1 1    8    7   -2 o  155.423   4.5437  242.413   9.9750  233.648   19.235  251.854   20.720  152.521   6.3058  158.326   6.5435 -5.804428 9.087330 
1 1 1    8    7   -1 o  102.244   3.0701   91.843   3.8174  153.570   12.684   65.269   5.4608  123.749   5.1251   80.739   3.3818 43.01002 6.140233 
1 1 1    8    7    0 o   96.483   2.8404   93.018   3.8654   99.073   8.1857   87.601   7.3237   99.446   4.1156   93.519   3.9156 5.926804 5.680710 
1 1 1    8    7    1 o  149.218   4.3657  223.547   9.2118  226.374   18.640  220.785   18.212  150.148   6.2073  148.289   6.1407 1.858505 8.731483 
1 1 1    8    7    2 o  256.347   7.5306  662.193   27.148  613.025   50.282  719.894   59.007  246.181   10.212  266.513   11.070 -20.33176 15.06125 
1 1 1    8    7    3 o   82.675   2.4443   68.382   2.8548   65.991   5.5164   70.946   5.9168   81.181   3.3976   84.169   3.5148 -2.988518 4.888545 
1 1 1    8    7    4 o  226.549   6.6494  518.863   21.303  521.453   42.814  516.298   42.402  227.106   9.4259  225.992   9.3813 1.113708 13.29874 
1 1 1    8    7    5 o  152.556   4.4721  233.186   9.6107  218.422   18.017  250.063   20.598  147.425   6.1107  157.687   6.5312 -10.26183 8.944099 
1 1 1    8    7    6 o   38.454   1.3768   12.617   0.6252   8.6973   0.8731   22.505   2.2021   29.487   1.4804   47.422   2.3218 -17.93512 2.753666 
1 1 1    8    7    7 f  156.497   4.9114  234.644   10.139  193.281   15.982  306.418   27.732  138.707   5.7611  174.286   7.9560 -35.57883 9.822811 
1 1 1    8    7    8 o  226.544   7.5289  519.087   23.500  500.277   41.112  544.186   54.858  222.245   9.2492  230.843   11.882 -8.597656 15.05771 
1 1 1    8    7    9 o  221.483   7.1001  503.223   21.836  525.696   40.039  476.265   48.030  227.472   8.8008  215.494   11.144 11.97798 14.20018 
1 1 1    8    7   10 f   71.047   2.3352   50.314   2.2497   48.814   3.8204   52.462   5.4719   69.798   2.7367   72.295   3.7845 -2.496521 4.670301 
1 1 1    8    7   11 o  101.680   3.2765  104.509   4.6097  108.021   8.3303  100.158   10.321  103.682   4.0172   99.678   5.1772 4.003960 6.552993 
1 1 1    8    7   12 o   10.597   1.3880   1.0517   0.1906   0.7118   0.2947   1.6738   0.5394   8.2674   1.8310   12.926   2.0865 -4.658668 2.776009 
1 1 1    8    7   13 o  134.029   4.1780  184.102   7.7152  195.110   13.958  170.498   17.250  138.848   5.0263  129.210   6.6752 9.638687 8.355963 
1 1 1    8    7   14 o   83.450   2.6072   70.859   3.0305   80.389   5.8390   60.575   6.3005   89.408   3.2654   77.492   4.0653 11.91595 5.214314 
1 1 1    8    7   15 f   66.507   2.1577   44.688   2.0130   52.751   4.1373   37.047   3.9204   72.397   2.8574   60.617   3.2338 11.78043 4.315338 
1 1 1    8    7   16 o   55.768   2.0321   29.596   1.4876   23.934   2.3245   39.660   4.1318   48.818   2.3808   62.719   3.2939 -13.90124 4.064183 
1 1 1    8    7   17 o   75.153   2.3444   57.275   2.4238   58.062   4.2930   56.254   5.5665   75.868   2.8293   74.438   3.7390 1.430099 4.688828 
1 1 1    8    7   18 o   45.310   1.6073   18.707   0.9015   14.353   1.3179   28.133   2.8528   37.815   1.7426   52.806   2.7012 -14.99069 3.214509 
1 1 1    8    7   19 o   44.134   1.4436   19.679   0.8967   21.932   1.7962   17.433   1.7906   46.682   1.9239   41.586   2.1529 5.095760 2.887253 
1 1 1    8    7   20 o   40.997   1.2813   16.229   0.7021   13.496   1.1289   20.726   1.8573   36.653   1.5399   45.340   2.0482 -8.687550 2.562554 
1 1 1    8    7   21 f   19.705   1.3493   3.7827   0.3643   2.8472   0.6117   5.1605   0.9009   16.805   1.8200   22.606   1.9926 -5.801046 2.698668 
1 1 1    8    7   22 o   15.845   1.4213   2.5383   0.3181   2.5302   0.6173   2.5469   0.6562   15.824   1.9504   15.866   2.0679 -0.4186344E-01 2.842616 
1 1 1    8    7   23 o   24.822   1.3737   6.2587   0.4711   6.2338   1.0733   6.2783   0.8397   24.731   2.1699   24.912   1.6853 -0.1814747 2.747460 
1 1 1    8    7   24 o   21.352   1.3534   4.7296   0.3969   3.9538   0.8564   5.3997   0.7396   19.629   2.1814   23.075   1.6026 -3.445726 2.706834 
1 1 1    8    7   25 o   27.386   1.8900   7.7201   0.6980   8.4081   1.7350   7.2570   1.1678   28.212   3.0749   26.559   2.1985 1.653517 3.780014 
1 1 1    8    7   26 o   11.018   3.2422   0.8089   0.7472   1.1734   2.1688   0.6173   1.1400   12.504   5.2147   9.5322   3.8540 2.971377 6.484334 
1 1 1    8    7   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8    0 o   72.584   3.0658   51.511   3.0636   62.822   7.4238   43.564   5.2161   79.200   4.6868   65.968   3.9536 13.23241 6.131596 
1 1 1    8    8    1 o  163.307   4.8012  261.034   10.736  323.106   26.520  218.811   18.040  179.073   7.4048  147.541   6.1134 31.53166 9.602345 
1 1 1    8    8    2 o   83.918   2.4899   68.134   2.8395   56.015   4.6879   86.750   7.2014   74.792   3.1339   93.044   3.8699 -18.25107 4.979712 
1 1 1    8    8    3 o   97.256   2.8670   93.098   3.8610   80.572   6.6898  110.195   9.1310   89.676   3.7300  104.837   4.3549 -15.16074 5.733922 
1 1 1    8    8    4 o  119.848   3.5301  142.927   5.9260  160.177   13.241  128.952   10.727  126.317   5.2410  113.379   4.7306 12.93846 7.060199 
1 1 1    8    8    5 o  186.908   5.4929  350.428   14.419  384.793   31.642  321.655   26.492  195.203   8.1048  178.613   7.4161 16.59030 10.98573 
1 1 1    8    8    6 o  112.406   3.4634  126.993   5.4982  130.976   10.816  122.874   11.183  114.216   4.7349  110.596   5.0558 3.620056 6.926758 
1 1 1    8    8    7 o   97.741   3.0255   92.190   4.0218  123.430   10.227   71.942   6.6286  110.818   4.6141   84.664   3.9147 26.15427 6.051006 
1 1 1    8    8    8 o  143.408   4.3473  203.239   8.4267  182.849   13.975  234.209   21.226  134.746   5.1855  152.069   6.9791 -17.32253 8.694671 
1 1 1    8    8    9 o  180.255   5.8023  332.563   14.470  341.780   26.114  321.110   32.454  183.503   7.1154  177.007   9.1673 6.495697 11.60469 
1 1 1    8    8   10 o   76.301   2.4562   58.910   2.6180   64.256   4.9826   52.990   5.5164   80.010   3.1137   72.592   3.7996 7.418427 4.912478 
1 1 1    8    8   11 o   69.912   2.3148   47.812   2.1308   43.342   3.4088   55.264   5.6833   65.733   2.5929   74.090   3.8354 -8.357140 4.629617 
1 1 1    8    8   12 o   87.372   2.8560   75.905   3.3461   71.458   5.5387   82.691   8.4526   84.305   3.2849   90.440   4.6730 -6.135460 5.712084 
1 1 1    8    8   13 o   29.421   1.1843   8.7465   0.4791   9.2701   0.8619   8.0911   1.0788   30.428   1.4164   28.414   1.8984 2.014433 2.368550 
1 1 1    8    8   14 o   44.490   1.4793   20.044   0.9175   23.995   1.8407   16.116   1.8295   48.917   1.8814   40.063   2.2834 8.854820 2.958607 
1 1 1    8    8   15 o   91.355   2.8547   85.391   3.6181   93.301   6.7510   76.257   7.7964   96.105   3.5123   86.605   4.5011 9.500015 5.709302 
1 1 1    8    8   16 o   35.996   1.2527   13.165   0.6256   16.093   1.2512   10.238   1.2512   40.063   1.5615   31.930   1.9593 8.133656 2.505463 
1 1 1    8    8   17 o   40.614   1.3337   16.748   0.7521   18.624   1.4180   14.631   1.6015   43.082   1.6457   38.145   2.0993 4.936897 2.667479 
1 1 1    8    8   18 o   24.455   1.1400   5.7553   0.3716   4.7824   0.5950   7.3738   0.9898   21.833   1.3626   27.076   1.8279 -5.242485 2.279926 
1 1 1    8    8   19 o   28.885   1.1885   7.9098   0.4596   5.7389   0.7340   11.544   1.2290   23.901   1.5356   33.869   1.8143 -9.967581 2.376917 
1 1 1    8    8   20 o   24.870   1.1759   6.1463   0.4017   5.6610   0.6896   6.8232   0.9620   23.730   1.4529   26.010   1.8493 -2.279951 2.351810 
1 1 1    8    8   21 o   26.123   1.2123   6.8789   0.4472   6.8789   0.8675   6.8789   0.9231   26.130   1.6600   26.117   1.7673 0.1296043E-01 2.424627 
1 1 1    8    8   22 o   30.791   1.1965   9.2824   0.5034   7.5517   0.8397   11.873   1.2568   27.353   1.5349   34.229   1.8358 -6.875772 2.392966 
1 1 1    8    8   23 o   18.038   1.5637   3.3376   0.3939   2.6081   0.7507   4.1429   0.8286   15.932   2.3560   20.144   2.0566 -4.212162 3.127355 
1 1 1    8    8   24 o   7.2506   2.2508  -0.1232   0.4403  -0.0723   0.8119  -0.1835   0.9620   7.0473   3.0708   7.4540   3.2917 -0.4066205 4.501689 
1 1 1    8    8   25 o   10.177   4.5944  -0.3893   1.9852  -0.3893   1.9852  ?   ?    10.177   4.5944  ?   ?       ?      ? 
1 1 1    8    8   26 o   9.8154   3.1003  -0.2321   0.9030  -1.2067   2.0520   0.5338   1.6127   9.2891   4.3562   10.342   4.4126 -1.052420 6.200591 
1 1 1    9    0  -30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0  -29 o   6.4691   4.2073   0.1779   1.2679   0.1779   1.2679   0.1779   1.2679   6.4691   4.2073   6.4691   4.2073 -0.000000 0.000000 
1 1 1    9    0  -28 o   6.3620   4.2784  -0.3392   1.4959  -0.3392   1.4959  -0.3392   1.4959   6.3620   4.2784   6.3620   4.2784 -0.000000 0.000000 
1 1 1    9    0  -27 f   6.0353   3.6080   0.4393   0.7563   0.4393   0.7563   0.4393   0.7563   6.0353   3.6080   6.0353   3.6080 -0.000000 0.000000 
1 1 1    9    0  -26 o   29.966   1.8423   9.1422   1.0955   9.1422   1.0955   9.1422   1.0955   29.966   1.8423   29.966   1.8423 -0.000000 0.000000 
1 1 1    9    0  -25 o   11.411   3.9120   1.7128   0.8008   1.7128   0.8008   1.7128   0.8008   11.411   3.9120   11.411   3.9120 -0.000000 0.000000 
1 1 1    9    0  -24 f   7.9813   4.1498   0.9565   0.8508   0.9565   0.8508   0.9565   0.8508   7.9813   4.1498   7.9813   4.1498 -0.000000 0.000000 
1 1 1    9    0  -23 o   37.169   1.7892   13.952   1.3235   13.952   1.3235   13.952   1.3235   37.169   1.7892   37.169   1.7892 -0.000000 0.000000 
1 1 1    9    0  -22 o   23.565   1.5476   5.6332   0.7229   5.6332   0.7229   5.6332   0.7229   23.565   1.5476   23.565   1.5476 -0.000000 0.000000 
1 1 1    9    0  -21 o  104.170   4.1919  110.073   8.7028  110.073   8.7028  110.073   8.7028  104.170   4.1919  104.170   4.1919 -0.000000 0.000000 
1 1 1    9    0  -20 o   53.391   2.3691   28.733   2.5191   28.733   2.5191   28.733   2.5191   53.391   2.3691   53.391   2.3691 -0.000000 0.000000 
1 1 1    9    0  -19 o   87.508   3.7193   77.341   6.4840   77.341   6.4840   77.341   6.4840   87.508   3.7193   87.508   3.7193 -0.000000 0.000000 
1 1 1    9    0  -18 o   74.417   3.1885   55.821   4.7268   55.821   4.7268   55.821   4.7268   74.417   3.1885   74.417   3.1885 -0.000000 0.000000 
1 1 1    9    0  -17 o   8.0057   3.0669   0.8731   0.4616   0.8731   0.4616   0.8731   0.4616   8.0057   3.0669   8.0057   3.0669 -0.000000 0.000000 
1 1 1    9    0  -16 o  193.279   8.0924  378.749   31.163  378.749   31.163  378.749   31.163  193.279   8.0924  193.279   8.0924 -0.000000 0.000000 
1 1 1    9    0  -15 o   78.586   3.6684   62.238   5.7389   62.238   5.7389   62.238   5.7389   78.586   3.6684   78.586   3.6684 -0.000000 0.000000 
1 1 1    9    0  -14 o  162.521   7.4570  266.802   24.129  266.802   24.129  266.802   24.129  162.521   7.4570  162.521   7.4570 -0.000000 0.000000 
1 1 1    9    0  -13 o  134.497   6.2075  182.493   16.622  182.493   16.622  182.493   16.622  134.497   6.2075  134.497   6.2075 -0.000000 0.000000 
1 1 1    9    0  -12 o  234.811   10.748  558.038   50.248  558.038   50.248  558.038   50.248  234.811   10.748  234.811   10.748 -0.000000 0.000000 
1 1 1    9    0  -11 o  203.313   9.3002  417.425   37.647  417.425   37.647  417.425   37.647  203.313   9.3002  203.313   9.3002 -0.000000 0.000000 
1 1 1    9    0  -10 o  458.018   21.077  2141.15  192.197  2141.15  192.197  2141.15  192.197  458.018   21.077  458.018   21.077 -0.000000 0.000000 
1 1 1    9    0   -9 o  301.397   12.531  917.224   75.256  917.224   75.256  917.224   75.256  301.397   12.531  301.397   12.531 -0.000000 0.000000 
1 1 1    9    0   -8 o   26.244   1.3208   6.9400   0.6896   6.9400   0.6896   6.9400   0.6896   26.244   1.3208   26.244   1.3208 -0.000000 0.000000 
1 1 1    9    0   -7 o  307.144   12.767  952.969   78.131  952.969   78.131  952.969   78.131  307.144   12.767  307.144   12.767 -0.000000 0.000000 
1 1 1    9    0   -6 o  135.200   5.6376  183.922   15.187  183.922   15.187  183.922   15.187  135.200   5.6376  135.200   5.6376 -0.000000 0.000000 
1 1 1    9    0   -5 o  279.609   11.620  789.111   64.740  789.111   64.740  789.111   64.740  279.609   11.620  279.609   11.620 -0.000000 0.000000 
1 1 1    9    0   -4 o  332.356   13.816  1116.98   91.494  1116.98   91.494  1116.98   91.494  332.356   13.816  332.356   13.816 -0.000000 0.000000 
1 1 1    9    0   -3 o  238.270   9.8799  572.513   46.906  572.513   46.906  572.513   46.906  238.270   9.8799  238.270   9.8799 -0.000000 0.000000 
1 1 1    9    0   -2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   -1 o  296.312   17.801  898.166  104.701  898.166  104.701  898.166  104.701  296.312   17.801  296.312   17.801 -0.000000 0.000000 
1 1 1    9    0    0 o  407.222   32.912  1760.26  264.633  1760.26  264.633  1760.26  264.633  407.222   32.912  407.222   32.912 -0.000000 0.000000 
1 1 1    9    0    1 o  318.354   17.391  1034.34  110.034  1034.34  110.034  1034.34  110.034  318.354   17.391  318.354   17.391 -0.000000 0.000000 
1 1 1    9    0    2 o   96.529   5.2521   94.096   10.076   94.096   10.076   94.096   10.076   96.529   5.2521   96.529   5.2521 -0.000000 0.000000 
1 1 1    9    0    3 o  124.129   5.1940  155.027   12.846  155.027   12.846  155.027   12.846  124.129   5.1940  124.129   5.1940 -0.000000 0.000000 
1 1 1    9    0    4 o  117.167   5.3780  138.272   12.545  138.272   12.545  138.272   12.545  117.167   5.3780  117.167   5.3780 -0.000000 0.000000 
1 1 1    9    0    5 o  337.569   15.424  1155.00  103.667  1155.00  103.667  1155.00  103.667  337.569   15.424  337.569   15.424 -0.000000 0.000000 
1 1 1    9    0    6 f   63.365   2.9804   40.428   3.7592   40.428   3.7592   40.428   3.7592   63.365   2.9804   63.365   2.9804 -0.000000 0.000000 
1 1 1    9    0    7 o   74.717   3.1642   56.143   4.7101   56.143   4.7101   56.143   4.7101   74.717   3.1642   74.717   3.1642 -0.000000 0.000000 
1 1 1    9    0    8 f  545.778   65.055  3459.25  693.208  3459.25  693.208  3459.25  693.208  545.778   65.055  545.778   65.055 -0.000000 0.000000 
1 1 1    9    0    9 o  244.250   10.144  601.436   49.370  601.436   49.370  601.436   49.370  244.250   10.144  244.250   10.144 -0.000000 0.000000 
1 1 1    9    0   10 o  335.060   15.330  1138.19  102.271  1138.19  102.271  1138.19  102.271  335.060   15.330  335.060   15.330 -0.000000 0.000000 
1 1 1    9    0   11 o  146.951   6.7168  217.699   19.652  217.699   19.652  217.699   19.652  146.951   6.7168  146.951   6.7168 -0.000000 0.000000 
1 1 1    9    0   12 f  100.170   4.6514  101.098   9.2756  101.098   9.2756  101.098   9.2756  100.170   4.6514  100.170   4.6514 -0.000000 0.000000 
1 1 1    9    0   13 o  120.105   5.5326  145.451   13.229  145.451   13.229  145.451   13.229  120.105   5.5326  120.105   5.5326 -0.000000 0.000000 
1 1 1    9    0   14 o  113.991   5.2634  131.015   11.945  131.015   11.945  131.015   11.945  113.991   5.2634  113.991   5.2634 -0.000000 0.000000 
1 1 1    9    0   15 o  161.537   6.7504  263.404   21.727  263.404   21.727  263.404   21.727  161.537   6.7504  161.537   6.7504 -0.000000 0.000000 
1 1 1    9    0   16 o   73.894   3.1886   54.981   4.6934   54.981   4.6934   54.981   4.6934   73.894   3.1886   73.894   3.1886 -0.000000 0.000000 
1 1 1    9    0   17 o   99.620   4.2141  100.119   8.3636  100.119   8.3636  100.119   8.3636   99.620   4.2141   99.620   4.2141 -0.000000 0.000000 
1 1 1    9    0   18 o   54.667   2.4108   30.101   2.6248   30.101   2.6248   30.101   2.6248   54.667   2.4108   54.667   2.4108 -0.000000 0.000000 
1 1 1    9    0   19 o   58.139   2.5646   34.072   2.9695   34.072   2.9695   34.072   2.9695   58.139   2.5646   58.139   2.5646 -0.000000 0.000000 
1 1 1    9    0   20 o   61.427   2.9522   38.115   3.6090   38.115   3.6090   38.115   3.6090   61.427   2.9522   61.427   2.9522 -0.000000 0.000000 
1 1 1    9    0   21 o   18.767   2.0425   3.6535   0.7507   3.6535   0.7507   3.6535   0.7507   18.767   2.0425   18.767   2.0425 -0.000000 0.000000 
1 1 1    9    0   22 o   49.603   2.2578   24.841   2.2299   24.841   2.2299   24.841   2.2299   49.603   2.2578   49.603   2.2578 -0.000000 0.000000 
1 1 1    9    0   23 o   5.3564   3.4148   0.1223   0.7841   0.1223   0.7841   0.1223   0.7841   5.3564   3.4148   5.3564   3.4148 -0.000000 0.000000 
1 1 1    9    0   24 o   21.234   2.4659   4.7212   1.0232   4.7212   1.0232   4.7212   1.0232   21.234   2.4659   21.234   2.4659 -0.000000 0.000000 
1 1 1    9    0   25 o   10.629   3.8756   1.5237   0.7563   1.5237   0.7563   1.5237   0.7563   10.629   3.8756   10.629   3.8756 -0.000000 0.000000 
1 1 1    9    0   26 o   39.426   1.8994   15.765   1.4903   15.765   1.4903   15.765   1.4903   39.426   1.8994   39.426   1.8994 -0.000000 0.000000 
1 1 1    9    0   27 o   16.918   2.9876   3.1530   0.9231   3.1530   0.9231   3.1530   0.9231   16.918   2.9876   16.918   2.9876 -0.000000 0.000000 
1 1 1    9    0   28 o   12.409   4.2672   2.0742   0.9509   2.0742   0.9509   2.0742   0.9509   12.409   4.2672   12.409   4.2672 -0.000000 0.000000 
1 1 1    9    0   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1  -28 o   11.456   4.3159   0.0000   0.0000  ?   ?    1.2623   1.3457  ?   ?    11.456   4.3159      ?      ? 
1 1 1    9    1  -27 o   20.331   1.4949   4.2377   0.4292   4.2263   0.8842   4.2485   0.8341   20.289   2.1790   20.373   2.0472 -0.8447266E-01 2.989820 
1 1 1    9    1  -26 o   26.751   1.2761   7.2530   0.4819   7.2014   0.9954   7.3015   0.9342   26.646   1.8678   26.856   1.7394 -0.2096329 2.552278 
1 1 1    9    1  -25 o   20.642   1.4904   4.3079   0.4344   4.0094   0.8341   4.6322   0.9064   19.898   2.0960   21.385   2.1193 -1.486767 2.980700 
1 1 1    9    1  -24 o   13.617   2.0179   1.9528   0.3817   1.5682   0.7952   2.3078   0.7340   12.152   3.2198   15.083   2.4334 -2.930510 4.035886 
1 1 1    9    1  -23 o   48.677   1.3049   23.687   0.8920   21.332   1.6349   26.514   1.9630   46.044   1.7754   51.309   1.9129 -5.264328 2.609836 
1 1 1    9    1  -22 o   35.845   1.2655   12.900   0.6380   10.938   1.2178   15.059   1.3402   32.980   1.8463   38.710   1.7311 -5.729763 2.530930 
1 1 1    9    1  -21 o   37.995   1.2638   14.252   0.6681   12.123   1.1734   17.066   1.5515   34.762   1.6877   41.229   1.8816 -6.467243 2.527566 
1 1 1    9    1  -20 o   84.482   2.5325   72.072   3.0203   75.662   6.3283   68.794   5.7778   86.471   3.6592   82.494   3.5020 3.976944 5.064947 
1 1 1    9    1  -19 o   63.219   1.9277   39.952   1.7110   36.585   3.1364   43.992   3.7647   60.324   2.5996   66.114   2.8471 -5.790192 3.855402 
1 1 1    9    1  -18 o   69.286   2.1036   47.804   2.0414   42.908   3.6925   53.858   4.5655   65.369   2.8243   73.203   3.1184 -7.834106 4.207264 
1 1 1    9    1  -17 o   82.299   2.4737   67.327   2.8412   76.946   6.4785   59.813   5.0604   87.447   3.7042   77.151   3.2796 10.29620 4.947418 
1 1 1    9    1  -16 o   66.178   2.3115   43.828   2.1575   48.675   4.5488   39.455   4.1040   69.650   3.2655   62.707   3.2723 6.943027 4.622942 
1 1 1    9    1  -15 o  126.655   4.1128  159.600   7.2497  184.617   16.755  140.519   12.779  135.211   6.1959  118.099   5.4103 17.11209 8.225577 
1 1 1    9    1  -14 o  155.561   5.0243  242.685   10.992  224.678   20.370  263.793   23.879  149.369   6.8186  161.753   7.3812 -12.38399 10.04861 
1 1 1    9    1  -13 o   74.930   2.4809   51.749   2.3932   38.743   3.6257   77.002   7.0401   62.207   2.9142   87.653   4.0159 -25.44574 4.961877 
1 1 1    9    1  -12 o  165.657   5.3317  276.051   12.478  285.915   25.842  266.841   24.129  168.497   7.6683  162.817   7.4098 5.679581 10.66337 
1 1 1    9    1  -11 o  169.129   5.3673  260.060   11.252  198.041   16.455  394.180   35.584  140.493   5.8561  197.764   8.9966 -57.27106 10.73466 
1 1 1    9    1  -10 o  194.548   5.6950  379.942   15.645  364.707   30.051  396.488   32.637  190.505   7.8873  198.590   8.2172 -8.085403 11.38995 
1 1 1    9    1   -9 o  313.985   9.2091  996.120   40.873  1020.12   83.709  973.222   79.871  317.639   13.177  310.331   12.869 7.308411 18.41820 
1 1 1    9    1   -8 o  284.685   8.3250  816.180   33.478  787.337   64.612  847.195   69.478  279.512   11.558  289.859   11.985 -10.34644 16.65007 
1 1 1    9    1   -7 o  126.624   3.7232  159.776   6.6286  174.479   14.436  147.292   12.256  131.975   5.4693  121.273   5.0532 10.70168 7.446324 
1 1 1    9    1   -6 o  167.659   4.9028  281.886   11.623  285.803   23.551  278.068   22.950  168.806   6.9756  166.512   6.8914 2.294098 9.805610 
1 1 1    9    1   -5 o  207.014   6.0479  430.325   17.698  440.753   36.241  420.372   34.589  209.454   8.6512  204.575   8.4538 4.878571 12.09589 
1 1 1    9    1   -4 o  145.857   4.2871  208.851   8.6323  179.139   14.820  250.303   20.676  133.715   5.5416  157.999   6.5429 -24.28397 8.574301 
1 1 1    9    1   -3 o  179.262   5.4926  322.125   13.848  329.562   29.684  315.621   25.958  181.161   8.1927  177.363   7.3179 3.798721 10.98511 
1 1 1    9    1   -2 o  129.068   4.1432  166.909   7.5608  164.164   14.875  169.747   15.376  127.992   5.8111  130.145   5.9072 -2.153709 8.286387 
1 1 1    9    1   -1 o  472.196   20.342  2344.81  135.761  2407.90  278.741  2284.92  264.666  478.069   29.153  466.322   28.378 11.74689 40.68416 
1 1 1    9    1    0 o  350.836   12.695  1255.96   62.987  1252.31  125.577  1259.63  126.372  350.337   17.922  351.335   17.985 -0.9978027 25.39000 
1 1 1    9    1    1 o  180.746   5.5110  327.436   14.063  300.190   27.059  356.917   29.278  172.927   7.8240  188.565   7.7635 -15.63800 11.02205 
1 1 1    9    1    2 o  326.757   10.519  1078.99   48.426  1154.74  103.656  1012.57   90.888  337.338   15.364  316.176   14.373 21.16238 21.03869 
1 1 1    9    1    3 o  315.916   9.6711  1004.75   43.020  1130.61   92.584  895.514   80.361  334.260   13.849  297.571   13.503 36.68881 19.34222 
1 1 1    9    1    4 f  278.814   8.2441  785.638   32.336  816.159   61.982  752.348   67.604  284.638   10.888  272.991   12.382 11.64658 16.48827 
1 1 1    9    1    5 o  362.215   11.228  1321.88   56.622  1229.92  100.842  1439.64  129.125  348.439   14.471  375.991   17.171 -27.55234 22.45545 
1 1 1    9    1    6 o  154.853   4.7680  239.098   10.318  225.634   18.651  255.769   23.094  150.034   6.2157  159.673   7.2318 -9.638458 9.535946 
1 1 1    9    1    7 o  121.620   3.7450  147.976   6.4085  145.112   12.039  151.235   13.702  120.374   5.0008  122.865   5.5761 -2.491226 7.490049 
1 1 1    9    1    8 o  103.297   3.1937  106.466   4.6509  118.220   9.8818   96.015   8.7863  108.664   4.5469   97.930   4.4860 10.73365 6.387399 
1 1 1    9    1    9 o  363.495   11.741  1344.35   60.348  1327.31  119.176  1361.84  122.257  361.202   16.497  365.788   16.711 -4.585571 23.48252 
1 1 1    9    1   10 o  183.986   5.6389  340.445   14.657  352.757   29.028  327.888   29.606  187.374   7.7460  180.598   8.1968 6.776489 11.27775 
1 1 1    9    1   11 o   36.928   1.3544   12.363   0.6389   19.569   1.9241   8.7807   0.9565   44.227   2.1753   29.628   1.6141 14.59808 2.708708 
1 1 1    9    1   12 o  158.293   5.0951  249.978   11.292  279.892   25.280  225.829   20.409  166.726   7.5813  149.860   6.8092 16.86612 10.19026 
1 1 1    9    1   13 o  241.493   8.3164  594.183   28.251  597.371   60.147  591.359   53.274  241.836   12.435  241.150   11.046 0.6858368 16.63278 
1 1 1    9    1   14 o  208.930   6.4358  441.833   18.999  471.466   38.821  413.432   37.208  215.819   8.9938  202.041   9.2081 13.77759 12.87158 
1 1 1    9    1   15 o   58.686   1.8103   34.448   1.5002   32.804   2.8806   36.235   3.1308   57.228   2.5167   60.143   2.6028 -2.915066 3.620547 
1 1 1    9    1   16 o   70.330   2.1460   47.440   2.0283   62.672   5.3274   38.076   3.2754   79.024   3.3707   61.637   2.6570 17.38690 4.292035 
1 1 1    9    1   17 o   79.786   2.3959   63.132   2.6617   55.576   4.6990   73.004   6.1393   74.381   3.1587   85.191   3.6032 -10.81055 4.791737 
1 1 1    9    1   18 o   65.420   1.9823   42.822   1.8266   40.044   3.4200   46.005   3.9204   63.160   2.7074   67.680   2.8963 -4.519722 3.964645 
1 1 1    9    1   19 o   97.933   2.9344   95.698   3.9899   83.481   6.9734  112.036   9.3257   90.838   3.8384  105.028   4.4396 -14.19032 5.868841 
1 1 1    9    1   20 o   70.251   2.2481   49.829   2.2312   47.690   4.4877   51.945   4.4376   68.733   3.2645   71.768   3.0916 -3.034859 4.496151 
1 1 1    9    1   21 o   17.443   1.3873   2.9053   0.3264   4.4487   0.8397   1.9241   0.5338   21.045   1.9950   13.842   1.9284 7.202673 2.774660 
1 1 1    9    1   22 o   13.147   1.6815   1.7504   0.2958   1.9519   0.7118   1.6071   0.5060   13.658   2.7018   12.635   2.0025 1.023285 3.363044 
1 1 1    9    1   23 o   24.107   1.5668   5.7986   0.4554   6.0836   1.3624   5.6555   0.6840   24.480   2.7827   23.733   1.4410 0.7471352 3.133695 
1 1 1    9    1   24 o   22.191   1.5116   5.0140   0.4695   4.4042   0.9676   5.5887   0.9120   20.850   2.3204   23.533   1.9377 -2.683203 3.023103 
1 1 1    9    1   25 o   33.056   1.3954   11.139   0.6446   12.618   1.2568   9.5815   1.3235   35.361   1.7770   30.750   2.1520 4.611324 2.790882 
1 1 1    9    1   26 o   20.252   1.6520   4.2245   0.4594   4.4432   0.8230   3.9483   1.0399   20.914   1.9676   19.590   2.6541 1.323816 3.303910 
1 1 1    9    1   27 o   18.837   1.7806   3.7158   0.4657   2.9695   0.9398   4.4487   0.9231   16.868   2.7858   20.806   2.2184 -3.937990 3.561160 
1 1 1    9    1   28 o   24.351   2.7518   0.0000   0.0000  ?   ?    6.2449   1.3402  ?   ?    24.351   2.7518      ?      ? 
1 1 1    9    1   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2  -28 f   13.687   6.0300   0.0000   0.0000  ?   ?    0.9176   3.2031  ?   ?    13.687   6.0300      ?      ? 
1 1 1    9    2  -27 o   21.744   1.9922   4.9505   0.5968   4.9993   1.0621   4.8880   1.3624   21.992   2.4148   21.495   3.1692 0.4971561 3.984313 
1 1 1    9    2  -26 o   10.718   2.5432   1.1510   0.4639   1.4403   0.8731   0.8230   0.9898   11.579   3.4860   9.8571   3.7038 1.721521 5.086308 
1 1 1    9    2  -25 o   37.733   1.5096   14.423   0.7992   13.858   1.4736   15.092   1.7461   36.966   1.9932   38.499   2.2678 -1.532707 3.019217 
1 1 1    9    2  -24 o   51.888   1.3479   27.068   0.9853   24.835   1.8462   29.623   2.1131   49.614   1.8606   54.163   1.9507 -4.548199 2.695767 
1 1 1    9    2  -23 o   21.656   1.1218   4.7154   0.3433   4.9659   0.6951   4.4710   0.6784   22.226   1.5638   21.086   1.6087 1.139847 2.243532 
1 1 1    9    2  -22 o   63.117   1.5793   40.188   1.4094   39.727   2.7805   40.661   2.8583   62.755   2.2153   63.479   2.2514 -0.7245331 3.158544 
1 1 1    9    2  -21 o   10.815   1.6881   1.2259   0.2613   1.7183   0.5172   0.7229   0.5283   13.076   1.9775   8.5549   2.7364 4.521152 3.376190 
1 1 1    9    2  -20 o   23.088   1.1888   5.1664   0.3757   6.8121   0.9342   4.0595   0.6284   26.054   1.7929   20.121   1.5615 5.933039 2.377506 
1 1 1    9    2  -19 o   19.683   1.3151   3.9764   0.3541   4.8992   0.6840   2.9862   0.7340   22.114   1.5465   17.252   2.1275 4.862762 2.630150 
1 1 1    9    2  -18 o   12.500   1.5038   1.6096   0.2557   2.0131   0.5227   1.2234   0.5005   14.172   1.8442   10.828   2.3759 3.344290 3.007622 
1 1 1    9    2  -17 o   50.925   1.6587   25.391   1.1686   32.209   2.7860   20.464   2.0131   56.668   2.4582   45.182   2.2277 11.48635 3.317428 
1 1 1    9    2  -16 o   15.163   1.2786   2.3272   0.2697   2.8083   0.5394   1.8462   0.5394   16.749   1.6103   13.576   1.9866 3.172391 2.557230 
1 1 1    9    2  -15 o   49.029   1.8860   21.090   1.1144   15.226   1.5849   34.978   3.7536   38.998   2.0320   59.060   3.1778 -20.06202 3.771917 
1 1 1    9    2  -14 f  248.779   8.1562  633.992   28.515  693.480   62.305  583.791   52.578  259.171   12.020  238.386   11.028 20.78535 16.31248 
1 1 1    9    2  -13 o  128.178   4.1479  162.955   7.4036  144.128   13.079  187.514   17.061  119.799   5.4588  136.557   6.2468 -16.75742 8.295890 
1 1 1    9    2  -12 o   61.407   1.9554   34.982   1.5763   52.895   4.4487   25.152   2.4412   72.682   3.0604   50.131   2.4348 22.55106 3.910817 
1 1 1    9    2  -11 o  339.822   10.633  1181.52   50.659  1136.06   93.168  1235.70  111.029  333.275   13.978  346.369   16.028 -13.09332 21.26635 
1 1 1    9    2  -10 o  285.218   8.8431  820.670   35.210  881.472   79.199  772.000   63.394  294.337   13.454  276.099   11.480 18.23816 17.68620 
1 1 1    9    2   -9 o   68.031   2.0402   46.303   1.9623   45.555   3.8537   47.079   3.9983   67.472   2.8558   68.591   2.9146 -1.118164 4.080493 
1 1 1    9    2   -8 o  232.708   6.8071  542.749   22.301  506.755   41.618  584.302   48.046  224.479   9.2699  240.937   9.9707 -16.45821 13.61421 
1 1 1    9    2   -7 o   91.238   2.7041   83.277   3.4875   85.699   7.1458   80.967   6.8121   92.533   3.8612   89.944   3.7869 2.589622 5.408267 
1 1 1    9    2   -6 o  454.976   14.844  2091.71   93.840  1832.57  164.503  2435.84  218.461  423.475   19.423  486.477   22.453 -63.00171 29.68848 
1 1 1    9    2   -5 o  244.121   7.4875  599.552   25.737  593.050   48.675  606.846   54.614  242.802   10.024  245.441   11.126 -2.638992 14.97504 
1 1 1    9    2   -4 o  241.405   7.3786  585.201   25.130  644.144   52.884  531.830   47.885  252.956   10.453  229.853   10.416 23.10309 14.75713 
1 1 1    9    2   -3 o  131.344   4.2297  169.874   7.6976  200.571   18.156  147.281   13.363  141.443   6.4183  121.245   5.5107 20.19736 8.459444 
1 1 1    9    2   -2 o  337.435   10.865  1151.59   51.649  1233.48  110.629  1079.88   96.877  348.487   15.873  326.384   14.841 22.10306 21.73009 
1 1 1    9    2   -1 o  186.320   5.9536  348.332   15.669  336.019   30.224  361.588   32.537  182.920   8.2614  189.721   8.5750 -6.800934 11.90720 
1 1 1    9    2    0 o  172.001   5.4988  296.788   13.367  288.818   26.014  305.211   27.493  169.636   7.6676  174.366   7.8838 -4.729721 10.99753 
1 1 1    9    2    1 o  397.051   14.454  1614.08   80.956  1706.08  171.082  1531.44  153.676  407.493   20.992  386.609   19.875 20.88373 28.90800 
1 1 1    9    2    2 o  129.138   4.0969  147.192   6.3549  237.624   21.415  109.033   9.0365  153.919   6.9566  104.358   4.3296 49.56078 8.193888 
1 1 1    9    2    3 o  170.174   5.2608  284.331   12.240  250.414   20.637  333.777   30.085  158.036   6.5291  182.311   8.2509 -24.27538 10.52169 
1 1 1    9    2    4 o  293.896   9.0485  868.714   37.237  828.221   67.971  917.774   82.352  286.559   11.860  301.232   13.669 -14.67337 18.09702 
1 1 1    9    2    5 o  414.482   12.790  1746.75   74.784  1926.34  157.697  1584.77  142.237  434.669   18.140  394.296   18.037 40.37332 25.58092 
1 1 1    9    2    6 o  215.455   6.3974  465.383   19.210  456.101   34.761  476.849   42.941  213.154   8.1540  217.755   9.8600 -4.600876 12.79484 
1 1 1    9    2    7 o  301.385   8.9543  916.597   37.738  913.192   69.406  920.655   82.708  301.013   11.529  301.757   13.704 -0.7431946 17.90866 
1 1 1    9    2    8 o  198.271   6.0936  393.485   16.924  376.129   30.958  414.416   37.336  193.534   7.9980  203.008   9.1957 -9.474548 12.18723 
1 1 1    9    2    9 o  262.395   8.0775  695.137   29.834  685.222   56.271  706.326   63.500  260.550   10.798  264.240   12.016 -3.690002 16.15495 
1 1 1    9    2   10 o  110.325   4.0612  111.538   5.7117   83.030   8.5583  168.740   17.172   91.024   4.7011  129.626   6.6237 -38.60228 8.122434 
1 1 1    9    2   11 o   67.850   2.2712   46.250   2.1644   48.797   4.1429   43.464   4.5321   69.819   2.9669   65.882   3.4396 3.937180 4.542380 
1 1 1    9    2   12 o  368.077   27.433  1636.89  136.266  1680.25  238.486  1579.08  317.918  385.284   30.949  350.871   45.304 34.41299 54.86647 
1 1 1    9    2   13 o   54.060   1.8786   28.857   1.3872   26.737   2.3578   31.886   3.3699   51.689   2.2808   56.432   2.9858 -4.743546 3.757281 
1 1 1    9    2   14 f   97.521   3.2727   93.688   4.3082   85.310   7.1458  106.408   10.849   92.208   3.8748  102.834   5.2752 -10.62548 6.545366 
1 1 1    9    2   15 f  128.401   3.9954  165.268   7.1612  155.311   12.885  177.727   16.121  124.163   5.1886  132.639   6.0770 -8.476418 7.990755 
1 1 1    9    2   16 o  129.665   4.0490  169.017   7.3087  157.079   13.007  184.328   16.683  124.630   5.2183  134.701   6.1925 -10.07100 8.098005 
1 1 1    9    2   17 o  129.395   3.8413  169.496   7.0111  179.251   14.825  160.744   13.302  132.868   5.5790  125.921   5.2818 6.947029 7.682576 
1 1 1    9    2   18 o   63.855   1.9468   40.717   1.7453   44.988   3.8426   37.164   3.1975   66.889   2.8724   60.822   2.6286 6.067146 3.893590 
1 1 1    9    2   19 o   56.748   1.7645   31.758   1.3877   37.937   3.2754   27.215   2.4079   61.430   2.6659   52.065   2.3124 9.365799 3.529070 
1 1 1    9    2   20 o   20.910   1.4736   4.5972   0.4014   2.4690   0.7785   6.8622   0.8286   15.661   2.4856   26.160   1.5837 -10.49946 2.947269 
1 1 1    9    2   21 o   47.923   1.5490   23.104   1.0495   22.255   2.0742   23.973   2.1243   47.030   2.2052   48.816   2.1758 -1.785839 3.097928 
1 1 1    9    2   22 o   22.790   1.3285   5.2257   0.4281   5.1105   0.8453   5.3440   0.8675   22.536   1.8754   23.044   1.8823 -0.5086784 2.657054 
1 1 1    9    2   23 o   11.859   1.8609   1.3535   0.3203   2.5747   0.8008   0.5394   0.5338   15.938   2.5122   7.7802   2.7459 8.157295 3.721721 
1 1 1    9    2   24 o   12.101   1.8787   1.5740   0.3157   1.0788   0.7118   1.9686   0.5672   10.245   3.1605   13.957   2.0321 -3.711393 3.757360 
1 1 1    9    2   25 o   20.644   1.2902   4.3024   0.3759   4.7045   0.7897   3.9371   0.7174   21.562   1.8311   19.727   1.8182 1.835217 2.580497 
1 1 1    9    2   26 o   30.358   1.2581   9.3663   0.5377   8.1523   1.0510   10.638   1.1011   28.322   1.8555   32.395   1.6995 -4.072952 2.516152 
1 1 1    9    2   27 o   18.250   1.6389   3.5050   0.4095   2.6859   0.8508   4.2652   0.7897   16.067   2.6477   20.434   1.9322 -4.366404 3.277780 
1 1 1    9    2   28 o   15.489   3.4186   2.8427   0.8235   3.5034   1.8407   2.3078   1.4903   16.899   5.0563   14.079   4.6024 2.820680 6.837290 
1 1 1    9    2   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3  -27 o   11.175   4.4910   0.0000   0.0000  ?   ?    0.9454   1.5348  ?   ?    11.175   4.4910      ?      ? 
1 1 1    9    3  -26 o   22.504   1.3883   5.0994   0.4340   3.8315   0.7730   6.7232   0.9898   19.353   1.9971   25.655   1.9291 -6.302294 2.776659 
1 1 1    9    3  -25 o   12.645   1.9649   1.7741   0.3510   0.9509   0.7952   2.4246   0.6284   9.8485   3.3619   15.441   2.0348 -5.592622 3.929708 
1 1 1    9    3  -24 o   55.881   1.5276   31.643   1.2049   28.800   2.3634   34.600   2.4579   53.300   2.2171   58.461   2.1022 -5.161121 3.055255 
1 1 1    9    3  -23 o   31.836   1.0848   10.200   0.4880   10.744   0.9787   9.6593   0.9732   32.687   1.4971   30.985   1.5704 1.702015 2.169661 
1 1 1    9    3  -22 o   36.509   1.1329   12.813   0.5617   17.973   1.4347   9.4925   0.9231   42.275   1.6969   30.742   1.5014 11.53321 2.265738 
1 1 1    9    3  -21 o   49.730   1.4428   24.882   1.0136   24.112   1.9574   25.708   2.1020   48.940   1.9998   50.520   2.0804 -1.579918 2.885699 
1 1 1    9    3  -20 o   43.391   1.3775   18.908   0.8452   19.408   1.7072   18.418   1.6738   43.959   1.9418   42.822   1.9544 1.136890 2.755046 
1 1 1    9    3  -19 o   57.785   1.7857   33.514   1.4547   31.797   2.7471   35.445   3.0919   56.227   2.4428   59.342   2.6051 -3.114464 3.571307 
1 1 1    9    3  -18 o   24.125   1.1685   5.8186   0.3945   7.2125   0.8453   4.5989   0.7396   26.830   1.5752   21.420   1.7264 5.410059 2.337035 
1 1 1    9    3  -17 o   77.879   2.4518   60.838   2.6770   58.273   4.9159   63.906   5.8779   76.117   3.2291   79.641   3.6902 -3.524231 4.903592 
1 1 1    9    3  -16 o   25.471   1.2696   6.5287   0.4456   8.8307   0.9565   4.5210   0.8341   29.698   1.6103   21.243   1.9633 8.455009 2.539233 
1 1 1    9    3  -15 o   24.800   1.3003   6.1787   0.4456   8.2580   0.9565   4.3653   0.8341   28.722   1.6651   20.878   1.9977 7.844023 2.600633 
1 1 1    9    3  -14 o   86.610   2.8277   75.210   3.4572   78.998   7.2459   71.753   6.6119   88.684   4.0852   84.535   3.9108 4.149338 5.655348 
1 1 1    9    3  -13 o  136.206   4.2189  186.682   8.0823  183.438   15.165  190.384   17.306  134.998   5.6166  137.415   6.2968 -2.417130 8.437810 
1 1 1    9    3  -12 o  223.899   6.9564  504.874   21.732  474.135   39.043  543.463   49.014  216.505   9.0167  231.294   10.596 -14.78859 13.91286 
1 1 1    9    3  -11 o  124.314   3.8668  152.408   6.6005  136.126   11.255  175.497   15.960  116.486   4.8312  132.143   6.0388 -15.65783 7.733559 
1 1 1    9    3  -10 o  209.051   6.4711  439.258   18.919  417.052   34.344  466.494   42.124  203.352   8.4445  214.751   9.8076 -11.39925 12.94217 
1 1 1    9    3   -9 o   97.199   3.0432   92.787   4.0547   82.207   6.8789  107.976   9.8762   90.603   3.7962  103.794   4.7576 -13.19139 6.086496 
1 1 1    9    3   -8 o  108.312   3.3614  117.504   5.1303  116.707   9.7594  118.386   10.816  107.936   4.5209  108.689   4.9757 -0.7535248 6.722806 
1 1 1    9    3   -7 o  190.686   5.8779  363.492   15.661  344.432   28.322  387.068   35.034  185.197   7.6464  196.175   8.9292 -10.97758 11.75578 
1 1 1    9    3   -6 o  195.658   6.0059  384.578   16.567  384.899   31.714  384.226   34.689  195.783   8.0992  195.532   8.8704 0.2516327 12.01174 
1 1 1    9    3   -5 o  388.473   12.888  1531.08   69.064  1480.11  121.272  1598.51  160.427  381.898   15.878  395.047   20.305 -13.14914 25.77561 
1 1 1    9    3   -4 o  186.699   5.5203  350.213   14.457  355.654   27.082  343.982   31.013  188.306   7.1909  185.092   8.3778 3.214584 11.04067 
1 1 1    9    3   -3 o  140.011   4.3348  192.098   8.2905  168.846   13.947  226.179   20.442  129.832   5.3711  150.190   6.8054 -20.35822 8.669588 
1 1 1    9    3   -2 o  168.476   5.3953  284.218   12.824  269.666   24.368  300.384   27.071  163.948   7.4316  173.004   7.8237 -9.055710 10.79069 
1 1 1    9    3   -1 o   66.688   2.1682   44.478   2.0437   45.527   4.1929   43.481   3.9872   67.454   3.1080   65.922   3.0242 1.532440 4.336479 
1 1 1    9    3    0 o  140.340   4.2938  197.436   8.4978  196.206   17.728  198.569   16.321  139.906   6.3358  140.773   5.7970 -0.8675079 8.587619 
1 1 1    9    3    1 o  102.264   3.0015  103.585   4.2878  117.608   9.7260   92.528   7.6685  108.382   4.4869   96.146   3.9879 12.23619 6.003015 
1 1 1    9    3    2 o  452.802   20.984  2128.39  124.999  2024.45  203.029  2294.90  325.241  443.129   22.909  462.475   35.163 -19.34650 41.96725 
1 1 1    9    3    3 o  207.995   6.0823  430.245   17.687  485.746   39.927  386.106   31.753  219.869   9.0798  196.121   8.0952 23.74725 12.16453 
1 1 1    9    3    4 o   61.095   1.9291   36.345   1.6248   46.456   3.9316   29.223   2.7693   68.142   2.8848   54.048   2.5619 14.09447 3.858209 
1 1 1    9    3    5 o  484.947   19.554  2432.97  130.735  2657.52  307.675  2267.05  227.330  501.814   30.656  468.079   24.283 33.73483 39.10862 
1 1 1    9    3    6 o  186.058   5.5504  343.832   14.197  321.527   24.507  374.550   33.749  179.047   6.8437  193.068   8.7402 -14.02084 11.10082 
1 1 1    9    3    7 o  281.813   9.0412  798.093   34.553  770.927   58.651  837.046   84.098  276.531   10.605  287.095   14.646 -10.56378 18.08247 
1 1 1    9    3    8 o  157.100   4.7535  239.548   9.9338  208.735   15.977  290.202   26.264  144.285   5.5364  169.914   7.7287 -25.62910 9.507079 
1 1 1    9    3    9 o  393.187   17.958  1618.21   89.011  1543.75  138.600  1751.87  248.784  386.743   17.919  399.632   31.127 -12.88922 35.91600 
1 1 1    9    3   10 f  142.926   4.4977  206.574   8.9924  224.350   17.167  187.019   18.885  149.488   5.7418  136.364   6.9244 13.12424 8.995327 
1 1 1    9    3   11 o  258.453   8.4979  683.536   30.894  733.469   60.197  630.892   63.467  268.510   11.209  248.396   12.775 20.11404 16.99589 
1 1 1    9    3   12 o  120.577   4.0212  143.250   6.5407  130.815   10.844  162.151   16.483  114.192   4.7480  126.961   6.4912 -12.76819 8.042363 
1 1 1    9    3   13 o   87.343   2.9389   75.110   3.4704   68.488   5.7722   85.093   8.7028   82.653   3.4918   92.033   4.7281 -9.379486 5.877773 
1 1 1    9    3   14 o  163.303   5.5831  253.899   11.523  210.325   17.350  340.056   34.305  144.334   6.0104  182.271   9.4105 -37.93745 11.16612 
1 1 1    9    3   15 o   42.369   1.4972   18.019   0.8939   19.969   1.8017   16.099   1.7739   44.652   2.0175   40.086   2.2127 4.566345 2.994358 
1 1 1    9    3   16 o   74.880   2.4906   56.578   2.6232   60.086   5.0771   52.829   5.4275   77.317   3.2833   72.442   3.7461 4.874985 4.981278 
1 1 1    9    3   17 o   55.763   1.9173   31.082   1.4801   30.073   2.6192   32.392   3.4033   54.752   2.3918   56.773   2.9973 -2.020561 3.834653 
1 1 1    9    3   18 o   12.053   1.4882   1.4782   0.2455   1.4403   0.4504   1.5237   0.5394   11.985   1.8792   12.120   2.3083 -0.1356754 2.976479 
1 1 1    9    3   19 o   27.516   1.2206   7.1929   0.4519   5.2439   0.7285   10.377   1.1900   22.872   1.5925   32.160   1.8502 -9.288057 2.441190 
1 1 1    9    3   20 o   59.795   1.9201   36.042   1.6229   35.184   3.1697   36.941   3.3254   59.073   2.6829   60.518   2.7475 -1.445152 3.840119 
1 1 1    9    3   21 o   28.231   1.2608   8.0288   0.5012   7.6629   1.0399   8.3692   0.9676   27.600   1.8839   28.862   1.6763 -1.261589 2.521665 
1 1 1    9    3   22 o   23.051   1.4338   5.4063   0.4607   6.0614   0.8842   4.6934   0.9620   24.542   1.8014   21.559   2.2312 2.982656 2.867580 
1 1 1    9    3   23 o   26.368   1.2511   7.0930   0.4584   5.8612   0.9454   8.2524   0.8897   24.095   1.9617   28.642   1.5532 -4.546177 2.502164 
1 1 1    9    3   24 o   8.4941   1.9213   0.5598   0.3086  -0.1724   0.6228   1.2790   0.6117   6.0083   2.6515   10.980   2.7812 -4.971480 3.842594 
1 1 1    9    3   25 o   11.106   2.9004   1.0656   0.5671   1.1845   0.8731   0.8453   1.6182   10.754   3.5226   11.458   4.6087 -0.7039204 5.800749 
1 1 1    9    3   26 o   13.923   2.6569   2.1084   0.5500   1.2623   0.9954   3.1530   1.2290   11.048   3.7613   16.798   3.7535 -5.749745 5.313809 
1 1 1    9    3   27 o   21.813   2.2220   4.9163   0.6397   7.6518   1.5960   3.0863   1.0677   26.891   2.9675   16.734   3.3079 10.15744 4.443925 
1 1 1    9    3   28 o   8.8719   3.9235   0.0000   0.0000  ?   ?    0.0056   1.3735  ?   ?    8.8719   3.9235      ?      ? 
1 1 1    9    3   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4  -28 o   12.366   4.4004   1.7684   1.3735   1.7684   1.3735  ?   ?    12.366   4.4004  ?   ?       ?      ? 
1 1 1    9    4  -27 o   16.369   5.6468   3.3143   2.2466   3.3143   2.2466  ?   ?    16.369   5.6468  ?   ?       ?      ? 
1 1 1    9    4  -26 o   13.717   2.6509   2.1074   0.5169   2.3968   0.8063   1.5904   1.4403   14.934   2.8029   12.500   4.5002 2.434603 5.301743 
1 1 1    9    4  -25 o   12.228   2.0033   1.6148   0.3446   2.1131   0.7062   1.1400   0.6729   14.107   2.6008   10.350   3.0478 3.757004 4.006678 
1 1 1    9    4  -24 o   16.751   1.4196   2.8410   0.3356   3.0307   0.7062   2.6692   0.6395   17.278   2.0437   16.224   1.9709 1.054588 2.839202 
1 1 1    9    4  -23 o   15.895   1.4779   2.6364   0.3127   3.4422   0.6339   1.8518   0.6173   18.482   1.7150   13.308   2.4074 5.174015 2.955857 
1 1 1    9    4  -22 o   9.2015   1.9020   0.8709   0.2669   0.6673   0.5283   1.0788   0.5394   8.2856   2.7402   10.117   2.6386 -1.831700 3.804053 
1 1 1    9    4  -21 o   28.597   1.1052   8.2226   0.4457   8.4025   0.8619   8.0300   0.9231   28.927   1.4898   28.267   1.6329 0.6603489 2.210394 
1 1 1    9    4  -20 o   17.898   1.2248   3.2166   0.3100   3.1864   0.6117   3.2476   0.6284   17.814   1.7170   17.982   1.7472 -0.1688499 2.449639 
1 1 1    9    4  -19 o   44.971   1.5009   19.188   0.8918   15.126   1.4014   26.298   2.4524   38.823   1.8048   51.120   2.3986 -12.29770 3.001795 
1 1 1    9    4  -18 o   48.625   1.6374   23.029   1.0803   19.558   1.7851   28.350   2.7360   44.150   2.0216   53.100   2.5762 -8.949924 3.274702 
1 1 1    9    4  -17 o   93.354   3.1289   88.670   4.0808   90.432   7.5462   86.595   8.8863   94.499   3.9927   92.209   4.8186 2.289444 6.257838 
1 1 1    9    4  -16 o  116.818   3.6323  138.310   5.9944  148.360   12.267  128.708   11.722  120.987   5.0697  112.649   5.2031 8.337807 7.264594 
1 1 1    9    4  -15 o   86.375   2.8225   75.147   3.4466   74.088   6.7676   76.246   7.0234   85.763   3.9456   86.988   4.0370 -1.225105 5.644908 
1 1 1    9    4  -14 o  105.589   3.3083  110.986   4.8369  100.892   8.4415  124.531   11.328  100.117   4.2158  111.061   5.0997 -10.94453 6.616655 
1 1 1    9    4  -13 o  126.605   3.9170  160.931   6.9870  180.246   14.942  143.967   13.124  133.702   5.5879  119.508   5.4908 14.19380 7.834084 
1 1 1    9    4  -12 o   54.655   1.8786   29.903   1.4280   29.779   2.5803   30.057   3.1975   54.537   2.3656   54.773   2.9189 -0.2366295 3.757127 
1 1 1    9    4  -11 o  142.343   4.6743  204.573   9.3409  214.930   17.812  193.153   19.641  146.212   6.0910  138.475   7.0920 7.736633 9.348615 
1 1 1    9    4  -10 o  202.383   6.2429  414.277   17.842  423.959   34.939  404.173   36.463  204.874   8.5270  199.893   9.1206 4.981262 12.48584 
1 1 1    9    4   -9 o   87.647   2.7260   76.932   3.3655   76.285   6.3839   77.653   7.1180   87.266   3.6577   88.028   4.0430 -0.7621994 5.452065 
1 1 1    9    4   -8 o  341.921   10.648  1198.96   51.425  1233.90  101.198  1162.86  104.556  347.253   14.571  336.588   15.532 10.66446 21.29684 
1 1 1    9    4   -7 o  363.726   10.951  1352.00   55.599  1337.47  101.476  1369.62  122.980  362.314   14.004  365.139   16.840 -2.824951 21.90200 
1 1 1    9    4   -6 o  142.021   4.2293  202.352   8.4057  202.740   15.526  201.895   18.329  142.205   5.4590  141.836   6.4613 0.3691559 8.458658 
1 1 1    9    4   -5 o  209.066   6.2460  435.674   17.990  410.424   31.258  469.914   42.385  202.136   7.7319  215.995   9.8116 -13.85962 12.49202 
1 1 1    9    4   -4 o  115.893   3.5608  134.225   5.8224  147.887   12.240  121.829   11.105  121.505   5.0367  110.282   5.0349 11.22314 7.121684 
1 1 1    9    4   -3 o  117.778   3.6597  135.427   5.8637  117.869   9.7705  161.778   14.664  108.498   4.5026  127.059   5.7706 -18.56042 7.319406 
1 1 1    9    4   -2 o  113.248   3.5247  124.653   5.4026  107.120   8.9030  151.713   13.741  103.441   4.3035  123.055   5.5833 -19.61475 7.049299 
1 1 1    9    4   -1 o  291.489   9.3543  857.784   38.521  888.162   79.766  829.411   74.500  296.424   13.455  286.554   12.999 9.869873 18.70854 
1 1 1    9    4    0 o  250.020   7.7087  620.068   26.575  704.129   63.255  559.167   45.828  264.233   11.970  235.807   9.7172 28.42569 15.41739 
1 1 1    9    4    1 o  111.725   3.3409  109.106   4.5119  183.961   15.165   77.402   6.4229  135.506   5.5956   87.944   3.6517 47.56193 6.681713 
1 1 1    9    4    2 o  186.544   5.4520  346.033   14.231  389.542   31.986  311.161   25.636  196.974   8.1194  176.115   7.2782 20.85974 10.90400 
1 1 1    9    4    3 o  222.079   6.4827  494.844   20.314  470.621   38.665  521.659   42.802  216.394   8.9340  227.765   9.3962 -11.37125 12.96550 
1 1 1    9    4    4 o  351.842   10.333  1255.51   51.402  1277.91  104.640  1233.89  101.031  354.881   14.743  348.804   14.482 6.076630 20.66631 
1 1 1    9    4    5 o  225.295   6.9106  511.191   21.947  510.576   41.935  511.866   46.044  225.227   9.3095  225.363   10.216 -0.1356049 13.82119 
1 1 1    9    4    6 o  145.687   4.4833  212.550   9.1760  206.688   17.066  219.367   19.847  143.549   5.9445  147.825   6.7130 -4.275955 8.966629 
1 1 1    9    4    7 o   96.974   3.0210   93.488   4.0813   87.284   7.2848  101.392   9.2812   93.358   3.9016  100.591   4.6133 -7.233131 6.041932 
1 1 1    9    4    8 o   99.251   2.9714   98.806   4.1343  100.141   7.7186   97.266   8.9030   99.989   3.8597   98.513   4.5187 1.475510 5.942718 
1 1 1    9    4    9 o  112.389   3.6222  126.065   5.5357  122.624   9.4536  130.926   13.357  110.606   4.2735  114.172   5.8497 -3.566185 7.244419 
1 1 1    9    4   10 o  105.453   3.3774  111.820   4.9158  113.699   8.7751  109.428   11.177  106.504   4.1196  104.401   5.3531 2.103653 6.754800 
1 1 1    9    4   11 o  188.951   6.0040  362.453   15.743  377.014   28.744  344.822   34.806  193.395   7.4315  184.506   9.4321 8.888504 12.00803 
1 1 1    9    4   12 o  133.912   4.2204  178.708   7.4871  171.221   12.245  190.489   19.269  130.539   4.6902  137.285   7.0178 -6.745148 8.440789 
1 1 1    9    4   13 o   86.585   2.7251   74.889   3.3025   92.867   7.1625   59.507   6.1281   96.191   3.7231   76.979   3.9804 19.21154 5.450203 
1 1 1    9    4   14 o  148.084   4.9228  222.922   10.125  220.513   18.206  225.940   22.811  147.462   6.1733  148.706   7.6698 -1.243530 9.845567 
1 1 1    9    4   15 o   75.475   2.5820   55.774   2.6037   49.670   4.2319   65.535   6.7676   70.328   3.0086   80.622   4.1971 -10.29417 5.164083 
1 1 1    9    4   16 o   12.203   1.4651   1.4907   0.2447   1.2290   0.4338   1.8295   0.5617   10.895   2.0655   13.511   2.0786 -2.615586 2.930292 
1 1 1    9    4   17 o   18.690   1.2345   3.4654   0.3217   3.1364   0.5728   3.8871   0.7340   17.691   1.6188   19.689   1.8641 -1.997164 2.468909 
1 1 1    9    4   18 o   42.171   1.5667   16.375   0.8353   12.640   1.2456   23.979   2.5358   35.508   1.7540   48.834   2.5963 -13.32547 3.133315 
1 1 1    9    4   19 o   12.473   1.6953   1.6161   0.2859   1.7628   0.5172   1.4347   0.6395   13.249   1.9516   11.696   2.7725 1.553460 3.390567 
1 1 1    9    4   20 o   71.703   2.2069   51.973   2.1907   50.894   3.8926   53.363   5.0104   70.964   2.7427   72.441   3.4582 -1.477074 4.413805 
1 1 1    9    4   21 f   45.822   1.3883   20.999   0.8931   23.484   1.9686   18.935   1.6349   48.273   2.0390   43.371   1.8848 4.902351 2.776690 
1 1 1    9    4   22 o   40.247   1.2923   15.695   0.7065   20.759   1.8017   12.429   1.1622   45.352   1.9864   35.142   1.6536 10.21068 2.584613 
1 1 1    9    4   23 o   61.706   1.7016   38.279   1.4695   34.066   2.6470   43.536   3.3032   57.972   2.2830   65.439   2.5239 -7.466766 3.403222 
1 1 1    9    4   24 o   12.044   2.1646   1.4953   0.3563   2.0297   0.9009   1.1455   0.5895   13.711   3.3166   10.378   2.7824 3.333141 4.329164 
1 1 1    9    4   25 o   25.799   1.4657   6.7854   0.5331   6.0058   1.0288   7.6240   1.1066   24.250   2.1211   27.348   2.0232 -3.098120 2.931309 
1 1 1    9    4   26 o   11.005   2.8894   1.1019   0.5903   1.2568   0.9898   0.8731   1.4625   11.028   3.7508   10.982   4.3962 0.4601097E-01 5.778851 
1 1 1    9    4   27 o   12.077   3.2684   1.3531   0.7975   0.8063   1.7461   1.8129   1.4681   11.284   4.6908   12.871   4.5524 -1.587168 6.536705 
1 1 1    9    4   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5  -27 o   8.0440   3.7526   0.0000   0.0000  ?   ?   -0.8731   1.4792  ?   ?    8.0440   3.7526      ?      ? 
1 1 1    9    5  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5  -25 o   9.5665   2.5967   0.7231   0.4384   0.7285   0.6451   0.7118   1.3680   8.6849   3.0229   10.448   4.2229 -1.763244 5.193333 
1 1 1    9    5  -24 o   21.402   1.2925   4.6194   0.3831   6.2004   0.8453   3.3087   0.7007   24.753   1.7074   18.051   1.9408 6.702066 2.584923 
1 1 1    9    5  -23 o   22.226   1.5671   4.9873   0.4676   2.8917   0.8286   7.7019   1.0733   16.854   2.4581   27.598   1.9445 -10.74334 3.134171 
1 1 1    9    5  -22 o   8.9583   2.0089   0.7997   0.2876   0.6451   0.5617   0.9620   0.5895   8.2758   2.8254   9.6409   2.8567 -1.365085 4.017875 
1 1 1    9    5  -21 o   39.299   1.2735   15.531   0.7062   15.876   1.4792   15.215   1.3513   39.708   1.8626   38.889   1.7374 0.8190308 2.547089 
1 1 1    9    5  -20 o   27.272   1.1394   7.4856   0.4379   8.3025   0.8842   6.6842   0.8675   28.754   1.5375   25.789   1.6819 2.964499 2.278753 
1 1 1    9    5  -19 o   52.395   1.6344   27.735   1.2051   30.324   2.3801   25.080   2.4412   54.902   2.1676   49.889   2.4467 5.013237 3.268742 
1 1 1    9    5  -18 o   52.409   1.8809   27.964   1.3723   31.536   2.6303   24.068   2.8694   55.989   2.3490   48.830   2.9382 7.159199 3.761746 
1 1 1    9    5  -17 o   78.600   2.6744   61.585   2.8579   57.183   4.8213   67.993   7.0179   75.321   3.2005   81.878   4.2856 -6.556740 5.348762 
1 1 1    9    5  -16 o   48.543   1.7034   23.693   1.1543   23.901   2.1187   23.445   2.5358   48.798   2.1709   48.288   2.6257 0.5092125 3.406900 
1 1 1    9    5  -15 o   90.471   2.9252   82.819   3.6532   84.504   6.5341   80.683   8.2858   91.621   3.5658   89.321   4.6382 2.299644 5.850473 
1 1 1    9    5  -14 o   54.211   1.8493   29.559   1.4125   32.326   2.8138   26.770   2.8361   56.774   2.4781   51.649   2.7455 5.125183 3.698519 
1 1 1    9    5  -13 o  109.351   3.6684  119.207   5.4616  110.940   9.2422  131.149   13.352  104.936   4.4038  113.766   5.8681 -8.830055 7.336730 
1 1 1    9    5  -12 o  165.639   5.4382  279.653   12.684  304.277   25.091  254.479   25.653  173.185   7.2439  158.094   8.1131 15.09146 10.87643 
1 1 1    9    5  -11 o  148.054   4.8774  222.550   10.141  234.888   19.413  209.057   21.232  152.493   6.3653  143.614   7.3919 8.878738 9.754816 
1 1 1    9    5  -10 o  104.157   3.1796  104.599   4.3729   89.837   6.9456  129.692   11.806   94.679   3.6680  113.634   5.1947 -18.95503 6.359135 
1 1 1    9    5   -9 o  303.678   10.011  926.194   40.074  848.791   64.473  1053.32  105.891  288.855   11.160  318.501   16.623 -29.64594 20.02209 
1 1 1    9    5   -8 o  104.366   3.1711  106.263   4.4418   94.018   7.2570  125.582   11.450   96.869   3.7458  111.862   5.1179 -14.99213 6.342216 
1 1 1    9    5   -7 o  105.046   3.1084  109.576   4.5761  132.011   10.138   91.116   8.3414  114.754   4.4171   95.339   4.3746 19.41508 6.216733 
1 1 1    9    5   -6 o  221.909   6.5581  498.024   20.525  541.100   41.123  455.100   40.978  231.594   8.8782  212.225   9.6545 19.36971 13.11612 
1 1 1    9    5   -5 o  360.729   10.848  1332.47   54.759  1335.41  101.253  1329.02  119.254  361.868   13.990  359.590   16.582 2.277832 21.69542 
1 1 1    9    5   -4 f  193.365   5.7437  375.804   15.501  371.775   28.255  380.701   34.339  192.327   7.3456  194.403   8.8318 -2.076065 11.48734 
1 1 1    9    5   -3 o  205.116   6.2980  422.174   18.104  404.763   33.199  443.055   39.816  200.579   8.2757  209.652   9.4958 -9.073318 12.59590 
1 1 1    9    5   -2 o  237.746   6.9894  552.900   22.682  690.661   56.632  460.861   37.836  261.517   10.828  213.974   8.8414 47.54326 13.97884 
1 1 1    9    5   -1 o  206.869   6.0505  427.548   17.559  390.226   32.053  472.762   38.832  197.013   8.1348  216.725   8.9588 -19.71275 12.10102 
1 1 1    9    5    0 o  281.824   8.2655  800.105   32.805  859.440   70.479  748.439   61.370  291.457   12.091  272.191   11.273 19.26581 16.53110 
1 1 1    9    5    1 o  329.411   10.209  1097.81   47.007  1040.24   85.143  1168.77  104.946  320.237   13.294  338.585   15.498 -18.34763 20.41821 
1 1 1    9    5    2 o  201.406   5.8907  404.973   16.633  450.134   36.941  367.983   30.257  211.486   8.7337  191.326   7.9072 20.15990 11.78139 
1 1 1    9    5    3 f  184.068   5.3762  339.623   13.950  320.465   26.309  361.249   29.695  178.586   7.3658  189.551   7.8331 -10.96423 10.75233 
1 1 1    9    5    4 o  213.890   6.5869  459.197   19.719  437.405   35.929  485.707   43.709  208.415   8.6196  219.365   9.9626 -10.95036 13.17388 
1 1 1    9    5    5 o  291.273   9.0024  861.813   36.926  852.851   69.929  871.841   78.242  289.911   12.060  292.636   13.369 -2.725128 18.00470 
1 1 1    9    5    6 o  360.064   11.238  1333.86   57.176  1395.50  114.344  1272.21  114.360  368.625   15.509  351.504   16.267 17.12143 22.47597 
1 1 1    9    5    7 o  216.847   6.6760  475.760   20.457  499.259   41.040  452.403   40.789  222.242   9.2331  211.453   9.6450 10.78900 13.35202 
1 1 1    9    5    8 o  220.066   7.2200  492.935   22.323  522.320   42.914  461.078   46.523  227.149   9.4461  212.982   10.922 14.16756 14.44001 
1 1 1    9    5    9 o  205.311   7.0414  427.429   20.362  429.375   38.782  425.277   42.869  205.951   9.4153  204.671   10.473 1.279999 14.08280 
1 1 1    9    5   10 o  141.414   4.6594  201.542   9.1904  203.046   16.822  199.732   20.258  142.091   5.9194  140.737   7.1973 1.354401 9.318774 
1 1 1    9    5   11 o  139.056   4.4049  196.510   8.5781  217.888   16.649  173.790   17.695  147.025   5.6621  131.088   6.7492 15.93658 8.809745 
1 1 1    9    5   12 o  212.921   6.6732  467.862   19.522  491.474   35.000  438.084   44.143  219.777   7.9627  206.066   10.711 13.71051 13.34638 
1 1 1    9    5   13 o   86.737   2.7009   76.405   3.2495   83.492   6.0558   68.199   7.0123   91.180   3.3208   82.295   4.2605 8.885040 5.401824 
1 1 1    9    5   14 o   61.827   1.9836   38.329   1.6582   38.148   2.8249   38.587   4.0150   61.688   2.2897   61.966   3.2397 -0.2778702 3.967146 
1 1 1    9    5   15 o   66.036   2.2289   41.670   1.8671   36.101   2.8416   52.339   5.4441   59.996   2.3682   72.077   3.7766 -12.08038 4.457712 
1 1 1    9    5   16 o   34.113   1.3543   10.058   0.5420   7.2626   0.7563   17.128   1.9130   26.928   1.4043   41.298   2.3160 -14.36989 2.708503 
1 1 1    9    5   17 o   36.312   1.3744   12.707   0.6798   18.551   1.6961   8.7974   1.1344   43.006   1.9719   29.618   1.9151 13.38811 2.748793 
1 1 1    9    5   18 o   17.585   1.4289   2.8439   0.3002   1.1567   0.4560   6.0948   0.8786   10.526   2.2338   24.645   1.7826 -14.11923 2.857829 
1 1 1    9    5   19 o   45.766   1.4827   21.009   0.9454   20.525   1.7072   21.610   2.1187   45.202   1.8884   46.331   2.2865 -1.129562 2.965492 
1 1 1    9    5   20 o   51.540   1.5626   26.150   1.1037   22.449   1.8629   31.530   2.7082   47.219   1.9726   55.862   2.4240 -8.643726 3.125215 
1 1 1    9    5   21 o   23.722   1.3758   5.6681   0.4614   5.4497   0.9064   5.8946   0.9398   23.257   1.9487   24.188   1.9427 -0.9312019 2.751650 
1 1 1    9    5   22 o   9.8259   2.2203   0.9015   0.3570   1.4903   0.8175   0.4449   0.6339   11.873   3.3164   7.7791   2.9531 4.093619 4.440612 
1 1 1    9    5   23 o   37.485   1.3174   14.202   0.6975   14.386   1.3624   14.008   1.4292   37.747   1.8047   37.224   1.9197 0.5228462 2.634778 
1 1 1    9    5   24 o   19.021   1.7046   3.6274   0.4426   4.2319   1.0899   3.2142   0.7452   20.274   2.6881   17.769   2.0968 2.504669 3.409172 
1 1 1    9    5   25 o   9.6726   2.9175   0.2908   0.6437   0.5617   1.7517   0.1335   1.0176   11.080   4.6572   8.2655   3.5153 2.814215 5.835022 
1 1 1    9    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6  -25 o   13.869   2.5169   2.1858   0.5425   3.0863   0.8119   0.3726   1.6349   17.281   2.3491   10.458   4.4520 6.822368 5.033786 
1 1 1    9    6  -24 o   27.012   1.0913   7.3766   0.4159   6.8844   0.7897   7.9243   0.8786   26.069   1.5145   27.955   1.5715 -1.885925 2.182510 
1 1 1    9    6  -23 o   26.628   1.2724   7.2747   0.4651   7.9299   0.8453   6.4729   1.0343   28.030   1.5078   25.226   2.0501 2.804087 2.544899 
1 1 1    9    6  -22 f   39.642   1.2488   15.785   0.6971   14.558   1.3013   17.200   1.5014   38.000   1.7122   41.283   1.8185 -3.282280 2.497678 
1 1 1    9    6  -21 o   8.2272   1.9635   0.5831   0.2906   0.9898   0.5783   0.1724   0.5839   9.7447   2.8116   6.7098   2.7416 3.034848 3.927029 
1 1 1    9    6  -20 o   40.554   1.3387   16.543   0.7651   16.188   1.4514   16.939   1.6182   40.107   1.8094   41.002   1.9734 -0.8949280 2.677343 
1 1 1    9    6  -19 o   16.458   1.3543   2.7102   0.3134   2.4579   0.5783   3.0085   0.6840   15.631   1.8500   17.286   1.9785 -1.654744 2.708655 
1 1 1    9    6  -18 o   54.666   1.7807   30.131   1.3726   30.357   2.6359   29.884   2.8639   54.900   2.4006   54.432   2.6307 0.4681320 3.561388 
1 1 1    9    6  -17 o   59.565   1.9588   35.387   1.6009   33.104   2.7527   38.559   3.8259   57.356   2.3996   61.774   3.0967 -4.417679 3.917604 
1 1 1    9    6  -16 o   17.654   1.3365   2.9898   0.3192   1.9574   0.5283   4.5655   0.8063   13.971   1.8906   21.337   1.8895 -7.365978 2.672924 
1 1 1    9    6  -15 o   19.244   1.1468   3.7357   0.3061   3.9483   0.5617   3.4811   0.6729   19.854   1.4144   18.634   1.8055 1.220755 2.293583 
1 1 1    9    6  -14 o   50.145   1.8071   22.824   1.1035   17.917   1.5960   33.816   3.5757   42.288   1.8870   58.002   3.0824 -15.71401 3.614134 
1 1 1    9    6  -13 o   60.357   2.0858   36.239   1.7258   34.266   2.9695   38.976   4.1206   58.446   2.5404   62.267   3.3089 -3.820213 4.171591 
1 1 1    9    6  -12 o  118.129   3.8912  137.731   6.0432  125.382   9.6649  158.336   16.127  111.530   4.3329  124.728   6.4647 -13.19831 7.782448 
1 1 1    9    6  -11 o  167.162   5.4603  280.654   12.209  263.971   20.147  306.312   30.985  161.484   6.2382  172.840   8.9636 -11.35692 10.92066 
1 1 1    9    6  -10 o   94.923   3.2371   85.733   3.9465   72.181   6.0503  111.157   11.350   84.818   3.5666  105.029   5.4032 -20.21126 6.474224 
1 1 1    9    6   -9 o  197.659   5.9037  397.683   16.439  421.000   32.092  373.193   33.705  203.780   7.8742  191.537   8.7985 12.24286 11.80745 
1 1 1    9    6   -8 o  130.650   4.0129  161.135   6.7122  132.778   10.221  215.380   19.552  115.052   4.4419  146.247   6.6846 -31.19576 8.025874 
1 1 1    9    6   -7 o  142.714   4.2414  204.912   8.4905  207.756   15.893  201.650   18.229  143.832   5.5249  141.596   6.4369 2.236435 8.482800 
1 1 1    9    6   -6 o  121.055   3.5659  141.867   5.9080  191.602   14.692  108.416   9.8818  138.150   5.3174  103.960   4.7527 34.18960 7.131786 
1 1 1    9    6   -5 o  235.349   6.9884  562.127   23.196  612.936   46.589  511.749   46.195  246.085   9.4661  224.614   10.283 21.47072 13.97676 
1 1 1    9    6   -4 o   38.646   1.3819   13.025   0.6475   9.1255   0.9231   22.188   2.1688   30.204   1.5281   47.088   2.3029 -16.88438 2.763763 
1 1 1    9    6   -3 o   43.824   1.5082   12.201   0.5935   39.049   3.3143   6.3450   0.7229   62.463   2.6530   25.186   1.4352 37.27649 3.016327 
1 1 1    9    6   -2 o  229.034   6.7178  529.869   21.755  538.775   44.198  521.236   42.841  230.912   9.5703  227.157   9.4299 3.755402 13.43558 
1 1 1    9    6   -1 o   91.882   2.7321   78.937   3.2793   60.742   5.0660  112.331   9.2979   77.892   3.2520  105.873   4.3910 -27.98165 5.464103 
1 1 1    9    6    0 o  284.046   8.3704  818.616   33.596  845.671   69.356  793.198   65.157  288.528   12.019  279.564   11.653 8.964172 16.74081 
1 1 1    9    6    1 o  112.200   3.2943  126.183   5.2268  124.976   10.360  127.412   10.549  111.660   4.6391  112.740   4.6785 -1.080544 6.588576 
1 1 1    9    6    2 o  353.951   10.512  1281.64   52.484  1355.03  110.940  1215.74   99.607  363.308   15.268  344.594   14.453 18.71432 21.02377 
1 1 1    9    6    3 o   90.067   2.6506   81.156   3.3713   84.554   7.0290   78.025   6.4785   91.873   3.8254   88.261   3.6701 3.611900 5.301246 
1 1 1    9    6    4 o  201.597   5.9140  408.659   16.795  438.351   36.001  382.697   31.480  208.378   8.6385  194.816   8.0795 13.56163 11.82802 
1 1 1    9    6    5 o  105.503   3.5082  109.963   5.0233  101.676   8.4359  122.162   12.418  100.715   4.1880  110.290   5.6295 -9.575562 7.016449 
1 1 1    9    6    6 o   99.497   2.9455   99.082   4.1373   94.725   7.9187  103.850   8.6639   97.215   4.0728  101.779   4.2562 -4.564293 5.890939 
1 1 1    9    6    7 o  242.270   7.5013  595.523   25.570  585.465   48.085  606.947   54.608  240.294   10.005  244.246   11.179 -3.952057 15.00261 
1 1 1    9    6    8 o  169.975   5.6750  285.902   12.984  260.162   21.443  325.414   32.915  160.736   6.6702  179.213   9.1832 -18.47649 11.35004 
1 1 1    9    6    9 o  188.804   6.3864  350.448   15.888  306.985   25.280  423.970   42.763  174.191   7.2564  203.417   10.511 -29.22577 12.77272 
1 1 1    9    6   10 o   37.125   1.3722   13.595   0.7081   17.856   1.6127   10.260   1.2623   42.236   1.9091   32.015   1.9715 10.22154 2.744342 
1 1 1    9    6   11 o  104.082   3.2295  110.078   4.6534  119.059   8.5861   99.451   10.160  108.848   3.9441   99.316   5.1149 9.531212 6.458923 
1 1 1    9    6   12 o   94.254   2.9113   90.262   3.8320  104.451   7.5517   75.645   7.7797  101.904   3.7053   86.604   4.4916 15.30057 5.822680 
1 1 1    9    6   13 o  113.952   3.5508  132.634   5.5913  142.493   10.243  120.783   12.312  118.838   4.3097  109.065   5.6443 9.773254 7.101528 
1 1 1    9    6   14 o   83.486   2.6767   69.883   2.9887   68.383   4.9826   72.131   7.4683   82.490   3.0201   84.482   4.4200 -1.992867 5.353311 
1 1 1    9    6   15 o   59.153   2.0183   31.839   1.3936   26.114   1.9686   45.716   4.7713   51.027   1.9290   67.279   3.5459 -16.25198 4.036627 
1 1 1    9    6   16 f   72.346   2.3670   52.720   2.3414   52.284   4.0650   53.313   5.5220   72.084   2.8196   72.607   3.8026 -0.5228729 4.733962 
1 1 1    9    6   17 o   52.238   1.7048   26.838   1.1783   24.596   1.9018   30.491   3.0974   49.495   1.9212   54.981   2.8168 -5.486107 3.409647 
1 1 1    9    6   18 o   30.961   1.1299   9.6878   0.4867   10.393   0.9064   8.8697   1.0510   32.199   1.4075   29.724   1.7680 2.474892 2.259833 
1 1 1    9    6   19 o   21.114   1.2100   4.5902   0.3488   5.8056   0.6840   3.3254   0.7118   24.052   1.4219   18.175   1.9582 5.877449 2.419984 
1 1 1    9    6   20 o   42.185   1.3027   17.836   0.7625   17.239   1.3569   18.601   1.7406   41.412   1.6383   42.958   2.0259 -1.546421 2.605391 
1 1 1    9    6   21 o   12.205   1.9974   1.5639   0.3181   1.6572   0.5005   1.4014   0.8731   12.813   1.9530   11.596   3.4849 1.217174 3.994839 
1 1 1    9    6   22 o   35.725   1.2299   12.709   0.6131   14.742   1.4014   11.127   1.0899   38.216   1.8334   33.233   1.6398 4.983185 2.459785 
1 1 1    9    6   23 o   22.296   1.3791   5.0596   0.4296   4.9214   0.9342   5.1772   0.7952   21.982   2.1250   22.611   1.7585 -0.6288261 2.758235 
1 1 1    9    6   24 o   29.229   1.2201   8.7263   0.5005   7.4461   0.9954   10.021   1.0065   27.029   1.8414   31.428   1.6013 -4.399036 2.440250 
1 1 1    9    6   25 o   7.5779   2.3874  -0.2221   0.4965  -0.5005   1.2512  -0.0389   0.8230   8.0045   3.6287   7.1512   3.1036 0.8533416 4.774899 
1 1 1    9    6   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7  -26 o   10.841   3.2205   0.8225   0.7331   0.9954   2.2633   0.7396   1.0844   12.116   5.2004   9.5652   3.8003 2.550732 6.440962 
1 1 1    9    7  -25 o   14.171   2.6682   2.1688   0.7285   2.1688   0.7285  ?   ?    14.171   2.6682  ?   ?       ?      ? 
1 1 1    9    7  -24 o   17.394   2.4642   3.3537   0.5138   3.5089   0.7841   3.0585   1.4903   18.495   2.1197   16.293   4.4494 2.201788 4.928494 
1 1 1    9    7  -23 o   14.715   2.2923   2.3539   0.4623   2.5080   0.9898   2.2188   0.8675   15.139   3.3578   14.291   3.1214 0.8487711 4.584517 
1 1 1    9    7  -22 o   27.878   1.2491   7.7098   0.4833   6.0169   0.8453   9.9707   1.1289   24.383   1.7333   31.373   1.7991 -6.990545 2.498202 
1 1 1    9    7  -21 o   27.341   1.3679   7.5005   0.5205   8.0522   1.1845   7.0679   0.9287   28.207   2.0996   26.474   1.7539 1.732456 2.735796 
1 1 1    9    7  -20 o   11.343   1.9975   1.3537   0.3214   1.0455   0.6061   1.7016   0.6840   10.003   2.8759   12.683   2.7729 -2.679222 3.994953 
1 1 1    9    7  -19 o   40.425   1.2820   16.491   0.7282   17.211   1.3902   15.698   1.5293   41.373   1.6801   39.478   1.9369 1.895237 2.564034 
1 1 1    9    7  -18 o   29.149   1.2811   7.7198   0.4801   5.1439   0.7229   12.812   1.4292   22.630   1.5973   35.669   2.0034 -13.03959 2.562181 
1 1 1    9    7  -17 o   36.604   1.3155   13.480   0.6764   15.782   1.3958   11.316   1.3124   39.649   1.7602   33.559   1.9553 6.089909 2.630914 
1 1 1    9    7  -16 o   23.689   1.1963   5.3347   0.3777   4.1707   0.6006   7.3070   1.0176   20.398   1.4721   26.979   1.8860 -6.581102 2.392513 
1 1 1    9    7  -15 o   41.973   1.4046   17.734   0.8209   22.466   1.7294   13.457   1.5626   47.332   1.8269   36.614   2.1339 10.71775 2.809146 
1 1 1    9    7  -14 o   63.022   2.0877   40.225   1.8250   42.285   3.3421   37.748   4.0205   64.860   2.5764   61.184   3.2856 3.676918 4.175313 
1 1 1    9    7  -13 o  113.915   3.6891  132.120   5.7794  133.017   10.210  130.949   13.318  114.621   4.4537  113.209   5.8822 1.412292 7.378112 
1 1 1    9    7  -12 o   43.039   1.6412   15.722   0.8015   11.400   1.0955   27.504   2.9862   33.741   1.6234   52.337   2.8529 -18.59590 3.282406 
1 1 1    9    7  -11 o   62.804   2.1446   39.099   1.8336   36.496   3.1030   42.858   4.4821   60.320   2.5721   65.288   3.4325 -4.968426 4.289299 
1 1 1    9    7  -10 o  101.569   3.2153  104.447   4.5846  120.133   9.2478   89.025   9.0921  109.219   4.2336   93.919   4.8404 15.29975 6.430625 
1 1 1    9    7   -9 o   62.864   1.9139   35.308   1.5264   60.397   4.6879   23.195   2.2633   77.608   3.0202   48.120   2.3517 29.48800 3.827799 
1 1 1    9    7   -8 o  161.323   5.1000  250.280   10.804  204.814   16.922  330.574   29.884  142.453   5.9394  180.193   8.2923 -37.74001 10.19997 
1 1 1    9    7   -7 o  158.586   4.7164  254.741   10.546  275.977   21.026  233.370   21.159  165.308   6.3596  151.864   6.9665 13.44453 9.432772 
1 1 1    9    7   -6 o   93.504   2.9299   77.229   3.2364   58.657   4.5600  122.641   11.150   76.525   2.9794  110.483   5.0459 -33.95796 5.859846 
1 1 1    9    7   -5 o  162.262   4.9915  265.434   11.444  278.491   22.922  252.416   22.855  166.278   6.8927  158.247   7.2214 8.031265 9.982903 
1 1 1    9    7   -4 o  284.815   8.8761  827.349   35.488  801.807   65.752  857.299   77.102  280.447   11.723  289.182   13.331 -8.734528 17.75221 
1 1 1    9    7   -3 o  127.045   3.7272  161.415   6.6676  173.846   14.347  150.623   12.456  131.580   5.4519  122.509   5.0839 9.070396 7.454450 
1 1 1    9    7   -2 o  192.354   5.6431  373.225   15.349  369.562   30.363  376.969   31.041  191.410   7.9313  193.297   8.0293 -1.887955 11.28611 
1 1 1    9    7   -1 o  192.107   5.6339  371.012   15.244  398.023   32.709  347.435   28.550  198.575   8.2360  185.638   7.6896 12.93709 11.26775 
1 1 1    9    7    0 o   20.319   0.8987   3.6260   0.2292   1.9408   0.3392   7.1347   0.7062   13.930   1.2176   26.708   1.3222 -12.77786 1.797408 
1 1 1    9    7    1 o  123.924   3.6383  153.216   6.3319  140.663   11.628  168.223   13.902  118.404   4.9102  129.443   5.3700 -11.03867 7.276536 
1 1 1    9    7    2 o   70.413   2.0896   49.589   2.0784   51.483   4.3153   47.829   4.0094   71.707   3.0090   69.119   2.9004 2.588112 4.179255 
1 1 1    9    7    3 o  111.184   3.2855  119.885   4.9695  151.947   12.557   98.884   8.2246  123.045   5.1024   99.323   4.1403 23.72224 6.570934 
1 1 1    9    7    4 o   55.400   1.7170   28.901   1.2575   40.467   3.4645   22.310   1.9741   63.580   2.7245   47.219   2.0904 16.36084 3.434017 
1 1 1    9    7    5 o  108.673   3.2034  118.338   4.9174  123.408   10.215  113.632   9.4814  110.910   4.6053  106.437   4.4540 4.472519 6.406760 
1 1 1    9    7    6 o   66.215   2.0593   34.641   1.4828   72.887   6.0614   22.255   1.9630   85.274   3.5541   47.156   2.0814 38.11797 4.118693 
1 1 1    9    7    7 o   65.208   2.0409   41.875   1.8525   51.327   4.2930   34.700   3.2587   71.564   2.9994   58.852   2.7686 12.71263 4.081858 
1 1 1    9    7    8 o  229.652   8.0558  540.858   25.677  504.726   45.383  587.939   59.135  221.624   10.239  237.681   12.440 -16.05760 16.11158 
1 1 1    9    7    9 o   29.610   1.1914   8.5569   0.4837   12.323   1.1511   5.8278   0.8341   35.090   1.6402   24.130   1.7284 10.95982 2.382817 
1 1 1    9    7   10 o   95.020   3.0768   90.698   3.9922   89.225   6.8955   92.723   9.4814   94.210   3.6597   95.830   4.9470 -1.620354 6.153502 
1 1 1    9    7   11 o   41.393   1.4135   16.942   0.8115   22.694   1.8407   12.406   1.4514   47.597   1.9336   35.188   2.0623 12.40906 2.827013 
1 1 1    9    7   12 o   14.167   1.4635   2.3121   0.2463   3.4867   0.4616   0.9676   0.5283   18.666   1.2364   9.6685   2.6530 8.996999 2.926931 
1 1 1    9    7   13 o   94.095   2.9741   89.485   3.7801   89.308   6.4395   89.737   9.1533   94.158   3.4195   94.032   4.8671 0.1256866 5.948275 
1 1 1    9    7   14 o   69.762   2.3328   48.204   2.1660   44.838   3.5367   53.524   5.5887   66.780   2.6481   72.745   3.8413 -5.965416 4.665609 
1 1 1    9    7   15 o   41.302   1.4244   16.859   0.7775   15.932   1.2623   18.345   2.0242   39.873   1.5829   42.730   2.3685 -2.857651 2.848810 
1 1 1    9    7   16 o   76.520   2.3629   59.542   2.5077   61.882   4.5711   56.699   5.5554   78.302   2.9189   74.738   3.7166 3.564095 4.725733 
1 1 1    9    7   17 o   14.829   1.8376   2.3893   0.3363   2.7916   0.5561   1.7739   0.8508   16.679   1.6671   12.979   3.2755 3.699273 3.675295 
1 1 1    9    7   18 o   34.088   1.2189   11.781   0.5797   14.025   1.1622   9.5481   1.1567   37.370   1.5550   30.805   1.8774 6.565388 2.437775 
1 1 1    9    7   19 o   21.707   1.2176   4.9545   0.3505   6.4062   0.6617   3.3199   0.7452   25.268   1.3094   18.146   2.0532 7.122066 2.435227 
1 1 1    9    7   20 o   28.289   1.1435   8.0742   0.4388   8.1746   0.7563   7.9354   1.0455   28.529   1.3255   28.049   1.8636 0.4798717 2.286904 
1 1 1    9    7   21 o   42.860   1.3874   18.243   0.7775   17.183   1.2456   20.003   2.0687   41.325   1.5072   44.396   2.3298 -3.071514 2.774777 
1 1 1    9    7   22 o   19.531   1.3555   3.7374   0.3596   2.4301   0.6061   5.6443   0.8842   15.470   1.9591   23.592   1.8739 -8.122018 2.710969 
1 1 1    9    7   23 o   11.142   2.0855   1.3326   0.3353   1.0733   0.6339   1.6238   0.7118   10.041   2.9589   12.242   2.9398 -2.201698 4.170968 
1 1 1    9    7   24 o   26.668   1.5107   7.2769   0.5398   7.1847   0.9064   7.4127   1.3346   26.583   1.7049   26.753   2.4944 -0.1692734 3.021334 
1 1 1    9    7   25 o   16.260   2.5793   2.9835   0.5823   2.2299   1.1066   3.8204   1.2290   13.971   3.8424   18.548   3.4420 -4.576464 5.158589 
1 1 1    9    7   26 o   12.657   3.2918   1.8097   0.7741   1.7906   1.5181   1.8295   1.5793   12.593   4.6117   12.721   4.6984 -0.1282511 6.583532 
1 1 1    9    8  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8  -25 o   12.172   3.4651   1.7016   0.8842   1.7016   0.8842  ?   ?    12.172   3.4651  ?   ?       ?      ? 
1 1 1    9    8  -24 o   16.692   3.2818   3.0807   1.0566   3.0807   1.0566  ?   ?    16.692   3.2818  ?   ?       ?      ? 
1 1 1    9    8  -23 o   13.767   2.8231   2.0455   0.5467   1.7461   0.8731   2.5469   1.4625   12.590   3.3910   14.944   4.5144 -2.354075 5.646110 
1 1 1    9    8  -22 o   12.669   1.9642   1.6484   0.3527   2.5858   0.8230   0.9454   0.6173   15.828   2.5999   9.5109   2.9450 6.316770 3.928416 
1 1 1    9    8  -21 o   12.128   1.9865   1.5821   0.3334   1.7294   0.6228   1.4125   0.7174   12.783   2.5259   11.472   3.0666 1.311339 3.972919 
1 1 1    9    8  -20 o   51.299   1.5223   25.717   1.0387   22.194   1.6683   31.530   2.7527   46.908   1.7782   55.690   2.4714 -8.781490 3.044682 
1 1 1    9    8  -19 o   69.146   1.8495   48.644   1.7546   48.797   3.0807   48.441   4.0762   69.434   2.2185   68.859   2.9598 0.5754700 3.698920 
1 1 1    9    8  -18 o   25.103   1.1868   6.3687   0.4181   6.9567   0.8119   5.7444   0.8619   26.315   1.5427   23.892   1.8038 2.422672 2.373513 
1 1 1    9    8  -17 o   18.384   1.2392   2.8180   0.2720   1.4014   0.3837   6.2672   0.9342   11.810   1.6244   24.957   1.8717 -13.14668 2.478314 
1 1 1    9    8  -16 o   54.150   1.6595   28.045   1.1300   24.379   1.7072   35.223   3.3421   49.274   1.7324   59.026   2.8311 -9.751881 3.319023 
1 1 1    9    8  -15 o   60.945   1.8477   37.806   1.5686   42.819   3.0196   32.387   3.2643   65.242   2.3141   56.648   2.8812 8.593937 3.695467 
1 1 1    9    8  -14 o   69.228   2.3147   47.690   2.1347   44.721   3.4978   52.339   5.4775   66.640   2.6244   71.816   3.8136 -5.175476 4.629355 
1 1 1    9    8  -13 o   53.567   1.7820   28.912   1.3162   29.478   2.3467   28.188   2.9973   54.200   2.1649   52.935   2.8311 1.264610 3.563999 
1 1 1    9    8  -12 f   54.085   1.7754   29.610   1.3440   33.744   2.6470   25.347   2.7304   57.970   2.2831   50.199   2.7196 7.770969 3.550837 
1 1 1    9    8  -11 o  136.138   4.4321  188.506   8.1995  183.866   14.019  195.044   19.752  134.582   5.2084  137.694   7.1726 -3.112289 8.864150 
1 1 1    9    8  -10 o  109.395   3.4529  121.276   5.3012  143.655   10.994  100.436   10.238  119.226   4.6106   99.563   5.1413 19.66241 6.905796 
1 1 1    9    8   -9 o  110.747   3.3157  123.191   5.1599  145.324   11.166  104.178   9.5926  119.950   4.6546  101.544   4.7234 18.40540 6.631384 
1 1 1    9    8   -8 o   44.581   1.4223   19.803   0.8903   23.684   1.9241   16.460   1.6572   48.627   1.9784   40.536   2.0440 8.090488 2.844691 
1 1 1    9    8   -7 o  117.417   3.6561  138.708   6.0208  133.584   11.088  144.795   13.174  115.123   4.8159  119.712   5.5023 -4.589523 7.312217 
1 1 1    9    8   -6 o  180.749   5.6013  332.784   14.301  342.636   28.166  322.622   29.050  183.567   7.6719  177.930   8.1634 5.636337 11.20260 
1 1 1    9    8   -5 o  196.980   6.1550  393.334   16.918  370.346   30.429  422.118   38.103  190.850   7.9721  203.110   9.3800 -12.26056 12.31008 
1 1 1    9    8   -4 o  143.928   4.4657  208.526   9.0018  199.832   16.466  219.011   19.858  140.736   5.8499  147.120   6.7489 -6.384140 8.931386 
1 1 1    9    8   -3 o  122.292   3.6096  148.971   6.1671  133.451   11.038  168.618   13.975  115.195   4.7912  129.388   5.4003 -14.19318 7.219291 
1 1 1    9    8   -2 o   85.295   2.5238   72.717   3.0323   68.182   5.6833   77.903   6.5007   82.462   3.4460   88.128   3.6882 -5.665237 5.047561 
1 1 1    9    8   -1 o   62.367   1.8724   38.198   1.6159   45.772   3.8370   32.687   2.7916   67.598   2.8381   57.137   2.4429 10.46090 3.744704 
1 1 1    9    8    0 o   73.856   2.1895   54.655   2.2869   54.464   4.5600   54.847   4.5878   73.727   3.0925   73.986   3.1004 -0.2588730 4.379039 
1 1 1    9    8    1 o  143.072   4.2016  205.005   8.4426  224.984   18.529  188.282   15.509  149.390   6.2015  136.753   5.6706 12.63719 8.403246 
1 1 1    9    8    2 o   92.914   2.7362   86.456   3.5873   91.071   7.5573   82.285   6.8288   95.262   3.9666   90.566   3.7701 4.696350 5.472396 
1 1 1    9    8    3 o  175.365   5.1657  310.136   12.741  287.533   23.617  336.614   27.666  168.550   7.0060  182.179   7.5930 -13.62872 10.33136 
1 1 1    9    8    4 o   93.129   2.7692   83.857   3.4918   68.505   5.7222  107.893   8.9586   82.639   3.4622  103.620   4.3229 -20.98082 5.538379 
1 1 1    9    8    5 o   53.088   1.7039   24.675   1.1146   16.627   1.6071   42.886   3.6368   40.756   1.9716   65.421   2.7796 -24.66509 3.407854 
1 1 1    9    8    6 o   70.790   2.1121   50.231   2.1141   49.425   4.1651   51.060   4.2930   70.215   2.9660   71.364   3.0078 -1.149315 4.224223 
1 1 1    9    8    7 o   18.044   1.0484   2.8831   0.2385   1.5237   0.3559   5.6443   0.7229   12.339   1.4421   23.748   1.5220 -11.40899 2.096741 
1 1 1    9    8    8 o   56.150   1.8187   30.617   1.3780   26.186   2.2577   37.558   3.5367   51.121   2.2082   61.179   2.8905 -10.05798 3.637480 
1 1 1    9    8    9 o   79.216   2.5703   63.439   2.8206   65.880   5.1216   60.447   6.2783   80.979   3.1623   77.454   4.0529 3.525627 5.140656 
1 1 1    9    8   10 o   89.508   2.9689   81.107   3.7343   86.205   7.1958   75.606   7.7630   92.498   3.8897   86.519   4.4863 5.979851 5.937772 
1 1 1    9    8   11 o   52.961   1.8209   26.816   1.2310   23.245   1.8852   33.538   3.5479   48.161   1.9571   57.760   3.0712 -9.598766 3.641800 
1 1 1    9    8   12 o   18.283   1.3495   3.6391   0.2941   5.9335   0.6173   1.5515   0.5617   24.343   1.2678   12.223   2.3826 12.12078 2.698925 
1 1 1    9    8   13 o   35.916   1.2854   12.755   0.6127   12.095   1.0010   13.797   1.5793   34.751   1.4402   37.081   2.1295 -2.330250 2.570793 
1 1 1    9    8   14 o   28.681   1.2123   8.0993   0.4748   11.917   1.1122   5.2551   0.8286   34.475   1.6130   22.886   1.8102 11.58965 2.424623 
1 1 1    9    8   15 o   65.710   1.9879   44.016   1.8046   47.818   3.3199   39.488   3.9538   68.928   2.4082   62.492   3.1635 6.436413 3.975790 
1 1 1    9    8   16 o   47.127   1.5181   20.745   0.8758   17.372   1.2846   27.971   2.7527   41.612   1.5435   52.642   2.6145 -11.03000 3.036108 
1 1 1    9    8   17 o   28.611   1.1098   8.4359   0.4326   10.288   0.8230   6.3839   0.9120   32.028   1.2849   25.193   1.8100 6.834192 2.219652 
1 1 1    9    8   18 o   43.963   1.3694   19.111   0.8172   17.378   1.3680   21.682   2.0297   41.578   1.6451   46.349   2.1896 -4.770966 2.738775 
1 1 1    9    8   19 o   34.864   1.1441   11.824   0.5315   10.254   0.8564   14.392   1.4014   31.952   1.3401   37.776   1.8548 -5.824570 2.288285 
1 1 1    9    8   20 o   18.747   1.3036   3.6577   0.3256   4.2263   0.5783   2.9250   0.7452   20.502   1.4104   16.992   2.1927 3.510761 2.607176 
1 1 1    9    8   21 o   25.561   1.1931   6.5779   0.4227   6.3617   0.7507   6.8566   0.9676   25.112   1.4947   26.009   1.8601 -0.8964710 2.386284 
1 1 1    9    8   22 o   24.062   1.2286   6.1061   0.3927   7.4628   0.7174   4.4654   0.8675   27.206   1.3184   20.918   2.0735 6.287245 2.457185 
1 1 1    9    8   23 o   12.261   2.0274   1.6231   0.3477   1.2178   0.6562   2.0798   0.7396   10.611   2.9737   13.910   2.7565 -3.298620 4.054763 
1 1 1    9    8   24 o   17.681   3.4766   3.7409   0.8722   4.0317   2.1854   3.5479   1.4514   17.895   5.5414   17.467   4.2000 0.4281006 6.953240 
1 1 1    9    8   25 f   9.6663   2.9651   0.2828   0.7450   0.3726   1.6127   0.2058   1.3847   10.068   4.3566   9.2647   4.0233 0.8031845 5.930202 
1 1 1    9    8   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    0 o  164.512   6.8623  274.125   15.927  260.390   30.268  289.379   33.616  160.236   9.4449  168.788   9.9580 -8.552704 13.72466 
1 1 1    9    9    1 o  145.950   4.3187  211.340   8.7101  252.494   20.776  181.631   14.998  157.803   6.5828  134.097   5.5922 23.70624 8.637418 
1 1 1    9    9    2 o  210.658   6.2877  453.042   18.607  416.930   34.239  496.029   40.756  201.758   8.4850  219.557   9.2814 -17.79797 12.57541 
1 1 1    9    9    3 o  109.649   3.2552  117.206   4.8575   96.832   8.0467  148.237   12.256   98.105   4.1010  121.194   5.0565 -23.08820 6.510483 
1 1 1    9    9    4 o   83.758   2.4905   70.499   2.9501   70.551   5.8946   70.446   5.9057   83.789   3.5175   83.726   3.5268 0.6384277E-01 4.981082 
1 1 1    9    9    5 o  202.217   6.0647  421.846   17.338  413.621   34.011  430.398   35.367  200.270   8.4912  204.165   8.6615 -3.895935 12.12937 
1 1 1    9    9    6 f  101.535   3.4060  102.963   4.7101   96.576   7.9910  112.130   11.472   97.898   4.0813  105.173   5.4540 -7.274727 6.811960 
1 1 1    9    9    7 o   84.984   2.6834   70.814   3.0985   61.404   5.1494   85.032   7.7797   78.155   3.2944   91.813   4.2367 -13.65858 5.366807 
1 1 1    9    9    8 o   16.942   1.0530   2.6357   0.2331   1.5849   0.3615   4.5433   0.6562   12.582   1.4364   21.302   1.5402 -8.719538 2.106028 
1 1 1    9    9    9 o   69.922   2.1461   48.427   2.0503   44.510   3.4811   54.041   4.9881   66.582   2.6142   73.263   3.4043 -6.681213 4.292221 
1 1 1    9    9   10 o   37.572   1.3818   13.105   0.6461   10.705   0.9565   18.101   1.9908   32.691   1.4629   42.453   2.3447 -9.762589 2.763661 
1 1 1    9    9   11 o   38.726   1.4288   14.559   0.7204   13.057   1.1344   17.172   1.9741   36.101   1.5712   41.351   2.3870 -5.250088 2.857698 
1 1 1    9    9   12 o   70.939   2.2961   51.157   2.2798   57.344   4.4432   44.638   4.6823   75.434   2.9451   66.444   3.5235 8.990433 4.592219 
1 1 1    9    9   13 o   14.161   1.4994   2.1472   0.2643   2.5080   0.4504   1.6349   0.6395   15.819   1.4237   12.503   2.6393 3.315867 2.998839 
1 1 1    9    9   14 o   29.740   1.2297   8.9241   0.5038   12.045   1.0788   6.1893   0.9454   34.656   1.5565   24.824   1.9041 9.831123 2.459301 
1 1 1    9    9   15 o   22.846   1.1641   4.0562   0.2958   2.2077   0.3948   9.5759   1.1789   14.837   1.3305   30.854   1.9105 -16.01697 2.328140 
1 1 1    9    9   16 o   20.695   1.2083   4.3275   0.3349   4.4209   0.5672   4.1929   0.8175   20.990   1.3511   20.400   2.0036 0.5900593 2.416575 
1 1 1    9    9   17 o   20.065   1.1343   3.8623   0.2980   3.2643   0.4671   4.9159   0.8230   18.036   1.2949   22.093   1.8626 -4.056952 2.268513 
1 1 1    9    9   18 o   42.478   1.3176   17.875   0.7437   16.661   1.2123   19.802   1.9241   40.708   1.4890   44.247   2.1742 -3.539101 2.635226 
1 1 1    9    9   19 o   55.004   1.5233   30.724   1.1575   31.319   2.0742   29.973   2.6192   55.696   1.8621   54.312   2.4113 1.384537 3.046559 
1 1 1    9    9   20 o   14.756   1.7495   2.3388   0.3387   2.7805   0.6173   1.8017   0.7507   16.560   1.8638   12.952   2.9613 3.607356 3.498950 
1 1 1    9    9   21 o   8.9446   2.1755   0.5748   0.3673  -0.1279   0.6562   1.4681   0.8341   6.2349   2.7383   11.654   3.3812 -5.419446 4.350983 
1 1 1    9    9   22 o   7.6523   2.0382   0.4677   0.2858   0.4782   0.4616   0.4504   0.7507   7.2148   2.5525   8.0899   3.1784 -0.8751292 4.076490 
1 1 1    9    9   23 o   13.169   2.3471   1.8663   0.3966   1.8518   0.5895   1.8963   1.2123   13.381   2.2025   12.956   4.1453 0.4252777 4.694158 
1 1 1    9    9   24 o   13.633   2.6635   2.1711   0.6277   3.3810   1.0621   0.4226   1.5348   17.338   3.1819   9.9273   4.2723 7.410441 5.327035 
1 1 1    9    9   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0  -28 o   23.192   4.4404   6.2171   1.8462   6.2171   1.8462   6.2171   1.8462   23.192   4.4404   23.192   4.4404 -0.000000 0.000000 
1 1 1   10    0  -27 o   5.3119   3.4145   0.1112   0.8008   0.1112   0.8008   0.1112   0.8008   5.3119   3.4145   5.3119   3.4145 -0.000000 0.000000 
1 1 1   10    0  -26 o   38.442   1.6997   14.959   1.3013   14.959   1.3013   14.959   1.3013   38.442   1.6997   38.442   1.6997 -0.000000 0.000000 
1 1 1   10    0  -25 o   16.745   1.8843   2.9250   0.6173   2.9250   0.6173   2.9250   0.6173   16.745   1.8843   16.745   1.8843 -0.000000 0.000000 
1 1 1   10    0  -24 o   69.007   2.6395   48.241   3.6313   48.241   3.6313   48.241   3.6313   69.007   2.6395   69.007   2.6395 -0.000000 0.000000 
1 1 1   10    0  -23 o   38.262   1.8477   14.792   1.4069   14.792   1.4069   14.792   1.4069   38.262   1.8477   38.262   1.8477 -0.000000 0.000000 
1 1 1   10    0  -22 o   4.3733   2.7350   0.1335   0.4782   0.1335   0.4782   0.1335   0.4782   4.3733   2.7350   4.3733   2.7350 -0.000000 0.000000 
1 1 1   10    0  -21 o   63.774   2.8947   41.129   3.6758   41.129   3.6758   41.129   3.6758   63.774   2.8947   63.774   2.8947 -0.000000 0.000000 
1 1 1   10    0  -20 o   20.034   1.6310   4.0984   0.6451   4.0984   0.6451   4.0984   0.6451   20.034   1.6310   20.034   1.6310 -0.000000 0.000000 
1 1 1   10    0  -19 o  189.861   8.0581  371.114   30.479  371.114   30.479  371.114   30.479  189.861   8.0581  189.861   8.0581 -0.000000 0.000000 
1 1 1   10    0  -18 o   48.466   2.1896   23.667   2.1131   23.667   2.1131   23.667   2.1131   48.466   2.1896   48.466   2.1896 -0.000000 0.000000 
1 1 1   10    0  -17 o   21.478   1.5569   4.6879   0.6617   4.6879   0.6617   4.6879   0.6617   21.478   1.5569   21.478   1.5569 -0.000000 0.000000 
1 1 1   10    0  -16 o   89.092   4.1229   80.144   7.3126   80.144   7.3126   80.144   7.3126   89.092   4.1229   89.092   4.1229 -0.000000 0.000000 
1 1 1   10    0  -15 o   9.4471   2.9017   1.1122   0.4782   1.1122   0.4782   1.1122   0.4782   9.4471   2.9017   9.4471   2.9017 -0.000000 0.000000 
1 1 1   10    0  -14 o  141.324   7.2971  202.367   20.509  202.367   20.509  202.367   20.509  141.324   7.2971  141.324   7.2971 -0.000000 0.000000 
1 1 1   10    0  -13 o   29.934   1.6926   9.0476   1.0065   9.0476   1.0065   9.0476   1.0065   29.934   1.6926   29.934   1.6926 -0.000000 0.000000 
1 1 1   10    0  -12 o   56.702   2.7401   32.392   3.0919   32.392   3.0919   32.392   3.0919   56.702   2.7401   56.702   2.7401 -0.000000 0.000000 
1 1 1   10    0  -11 o  114.781   4.8367  132.617   11.061  132.617   11.061  132.617   11.061  114.781   4.8367  114.781   4.8367 -0.000000 0.000000 
1 1 1   10    0  -10 o  339.910   14.193  1172.12   96.126  1172.12   96.126  1172.12   96.126  339.910   14.193  339.910   14.193 -0.000000 0.000000 
1 1 1   10    0   -9 o   57.646   2.5087   33.427   2.8806   33.427   2.8806   33.427   2.8806   57.646   2.5087   57.646   2.5087 -0.000000 0.000000 
1 1 1   10    0   -8 o  155.266   6.4874  242.651   20.069  242.651   20.069  242.651   20.069  155.266   6.4874  155.266   6.4874 -0.000000 0.000000 
1 1 1   10    0   -7 o   90.410   3.8034   82.207   6.8511   82.207   6.8511   82.207   6.8511   90.410   3.8034   90.410   3.8034 -0.000000 0.000000 
1 1 1   10    0   -6 o   47.512   2.0743   22.705   1.9630   22.705   1.9630   22.705   1.9630   47.512   2.0743   47.512   2.0743 -0.000000 0.000000 
1 1 1   10    0   -5 o  162.467   6.7701  265.690   21.916  265.690   21.916  265.690   21.916  162.467   6.7701  162.467   6.7701 -0.000000 0.000000 
1 1 1   10    0   -4 o  117.883   4.9318  139.796   11.583  139.796   11.583  139.796   11.583  117.883   4.9318  117.883   4.9318 -0.000000 0.000000 
1 1 1   10    0   -3 o  259.999   10.791  681.913   55.904  681.913   55.904  681.913   55.904  259.999   10.791  259.999   10.791 -0.000000 0.000000 
1 1 1   10    0   -2 o   97.041   4.4672   94.825   8.6305   94.825   8.6305   94.825   8.6305   97.041   4.4672   97.041   4.4672 -0.000000 0.000000 
1 1 1   10    0   -1 o  532.905   32.427  2962.78  342.964  2962.78  342.964  2962.78  342.964  532.905   32.427  532.905   32.427 -0.000000 0.000000 
1 1 1   10    0    0 o  287.465   13.116  835.895   75.072  835.895   75.072  835.895   75.072  287.465   13.116  287.465   13.116 -0.000000 0.000000 
1 1 1   10    0    1 o  538.337   27.986  2991.30  299.595  2991.30  299.595  2991.30  299.595  538.337   27.986  538.337   27.986 -0.000000 0.000000 
1 1 1   10    0    2 o  154.083   6.4120  238.947   19.686  238.947   19.686  238.947   19.686  154.083   6.4120  154.083   6.4120 -0.000000 0.000000 
1 1 1   10    0    3 o  137.982   5.7750  191.585   15.876  191.585   15.876  191.585   15.876  137.982   5.7750  137.982   5.7750 -0.000000 0.000000 
1 1 1   10    0    4 f   98.837   4.1313   98.250   8.1356   98.250   8.1356   98.250   8.1356   98.837   4.1313   98.837   4.1313 -0.000000 0.000000 
1 1 1   10    0    5 o  194.936   9.9901  384.121   38.732  384.121   38.732  384.121   38.732  194.936   9.9901  194.936   9.9901 -0.000000 0.000000 
1 1 1   10    0    6 o  162.082   7.4358  264.783   23.995  264.783   23.995  264.783   23.995  162.082   7.4358  162.082   7.4358 -0.000000 0.000000 
1 1 1   10    0    7 o   26.234   1.4507   6.9456   0.7563   6.9456   0.7563   6.9456   0.7563   26.234   1.4507   26.234   1.4507 -0.000000 0.000000 
1 1 1   10    0    8 o  290.027   13.241  850.993   76.463  850.993   76.463  850.993   76.463  290.027   13.241  290.027   13.241 -0.000000 0.000000 
1 1 1   10    0    9 o  269.663   11.226  734.386   60.319  734.386   60.319  734.386   60.319  269.663   11.226  269.663   11.226 -0.000000 0.000000 
1 1 1   10    0   10 o   15.399   1.2623   2.4190   0.3837   2.4190   0.3837   2.4190   0.3837   15.399   1.2623   15.399   1.2623 -0.000000 0.000000 
1 1 1   10    0   11 o  204.763   9.3750  423.937   38.220  423.937   38.220  423.937   38.220  204.763   9.3750  204.763   9.3750 -0.000000 0.000000 
1 1 1   10    0   12 o  178.654   8.1985  322.622   29.161  322.622   29.161  322.622   29.161  178.654   8.1985  178.654   8.1985 -0.000000 0.000000 
1 1 1   10    0   13 o   9.8875   2.9153   1.2012   0.5005   1.2012   0.5005   1.2012   0.5005   9.8875   2.9153   9.8875   2.9153 -0.000000 0.000000 
1 1 1   10    0   14 o  157.623   7.2637  251.326   22.794  251.326   22.794  251.326   22.794  157.623   7.2637  157.623   7.2637 -0.000000 0.000000 
1 1 1   10    0   15 o   36.225   1.8368   13.229   1.3235   13.229   1.3235   13.229   1.3235   36.225   1.8368   36.225   1.8368 -0.000000 0.000000 
1 1 1   10    0   16 f  129.664   5.4590  169.992   14.102  169.992   14.102  169.992   14.102  129.664   5.4590  129.664   5.4590 -0.000000 0.000000 
1 1 1   10    0   17 o  134.569   5.6519  183.432   15.154  183.432   15.154  183.432   15.154  134.569   5.6519  134.569   5.6519 -0.000000 0.000000 
1 1 1   10    0   18 o  108.969   4.5952  120.133   9.9763  120.133   9.9763  120.133   9.9763  108.969   4.5952  108.969   4.5952 -0.000000 0.000000 
1 1 1   10    0   19 o   43.962   2.0332   19.480   1.7795   19.480   1.7795   19.480   1.7795   43.962   2.0332   43.962   2.0332 -0.000000 0.000000 
1 1 1   10    0   20 o   25.683   1.5711   6.6787   0.8008   6.6787   0.8008   6.6787   0.8008   25.683   1.5711   25.683   1.5711 -0.000000 0.000000 
1 1 1   10    0   21 o   18.020   1.6781   3.3366   0.5950   3.3366   0.5950   3.3366   0.5950   18.020   1.6781   18.020   1.6781 -0.000000 0.000000 
1 1 1   10    0   22 o   17.881   1.7570   3.2976   0.6173   3.2976   0.6173   3.2976   0.6173   17.881   1.7570   17.881   1.7570 -0.000000 0.000000 
1 1 1   10    0   23 o   10.484   2.8579   1.3235   0.5172   1.3235   0.5172   1.3235   0.5172   10.484   2.8579   10.484   2.8579 -0.000000 0.000000 
1 1 1   10    0   24 o   5.1289   3.3528  -0.0278   0.8175  -0.0278   0.8175  -0.0278   0.8175   5.1289   3.3528   5.1289   3.3528 -0.000000 0.000000 
1 1 1   10    0   25 o   19.907   2.6882   4.2207   1.0399   4.2207   1.0399   4.2207   1.0399   19.907   2.6882   19.907   2.6882 -0.000000 0.000000 
1 1 1   10    0   26 o   22.015   2.2793   5.0549   0.9843   5.0549   0.9843   5.0549   0.9843   22.015   2.2793   22.015   2.2793 -0.000000 0.000000 
1 1 1   10    0   27 o   5.4199   3.6442  -0.2892   1.0844  -0.2892   1.0844  -0.2892   1.0844   5.4199   3.6442   5.4199   3.6442 -0.000000 0.000000 
1 1 1   10    0   28 o   14.409   6.3715   3.3199   1.9185   3.3199   1.9185   3.3199   1.9185   14.409   6.3715   14.409   6.3715 -0.000000 0.000000 
1 1 1   10    0   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1  -29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1  -28 o   9.2845   2.8651   0.1531   0.7088   0.1613   1.3958   0.1446   1.4403   9.2389   4.0261   9.3301   4.0776 -0.9123516E-01 5.730250 
1 1 1   10    1  -27 o   26.346   2.0915   7.2912   0.7320   7.4349   1.8351   7.1958   1.2178   26.296   3.4893   26.395   2.3070 -0.9839058E-01 4.182960 
1 1 1   10    1  -26 o   21.999   1.3662   4.9428   0.4185   4.9214   0.9287   4.9603   0.7618   21.910   2.1193   22.088   1.7246 -0.1784668 2.732333 
1 1 1   10    1  -25 o   20.787   1.1831   4.3638   0.3470   4.8380   0.7229   3.9260   0.6673   21.874   1.6524   19.700   1.6937 2.174763 2.366258 
1 1 1   10    1  -24 o   50.647   1.4267   25.751   1.0088   24.012   1.8129   27.933   2.2744   48.775   1.8584   52.519   2.1653 -3.744320 2.853477 
1 1 1   10    1  -23 o   6.4142   1.8927   0.0189   0.2192   0.6562   0.8119  -0.2169   0.3003   9.0319   3.3622   3.7966   1.7390 5.235291 3.785309 
1 1 1   10    1  -22 o   22.683   1.1144   5.1870   0.3523   6.5118   0.7396   3.9816   0.6729   25.466   1.4521   19.899   1.6907 5.567366 2.228711 
1 1 1   10    1  -21 o   62.555   1.7361   39.437   1.5341   37.831   2.9584   41.167   3.1864   61.242   2.4153   63.867   2.4946 -2.625309 3.472273 
1 1 1   10    1  -20 o   43.624   1.4682   18.512   0.8663   15.704   1.4236   22.878   2.2132   39.558   1.7994   47.689   2.3205 -8.131519 2.936395 
1 1 1   10    1  -19 o   35.238   1.2496   12.432   0.6216   11.967   1.1900   12.940   1.3013   34.552   1.7221   35.924   1.8111 -1.372807 2.499151 
1 1 1   10    1  -18 o   34.311   1.3189   11.830   0.6377   12.490   1.2456   11.139   1.3068   35.297   1.7645   33.324   1.9608 1.973728 2.637832 
1 1 1   10    1  -17 o   46.329   1.5343   21.482   1.0035   23.428   2.0909   19.686   1.9296   48.344   2.1625   44.314   2.1772 4.029987 3.068671 
1 1 1   10    1  -16 o   36.273   1.4268   13.081   0.7197   12.262   1.2790   14.136   1.6460   34.990   1.8277   37.557   2.1914 -2.566330 2.853527 
1 1 1   10    1  -15 o   50.537   1.7203   25.173   1.2079   29.756   2.8194   21.738   2.1131   54.490   2.5871   46.584   2.2681 7.905312 3.440535 
1 1 1   10    1  -14 o   84.174   2.7660   68.254   3.1400   55.225   5.1049   89.075   8.1579   74.199   3.4400   94.149   4.3324 -19.94959 5.532060 
1 1 1   10    1  -13 o  198.709   6.4234  399.172   17.993  376.024   33.927  425.310   38.309  192.674   8.8043  204.744   9.3554 -12.07013 12.84674 
1 1 1   10    1  -12 o   72.242   2.2743   52.181   2.3193   57.016   4.8324   47.718   4.4599   75.456   3.2022   69.029   3.2304 6.426926 4.548590 
1 1 1   10    1  -11 o   68.870   2.0705   47.386   2.0115   49.954   4.2485   45.077   3.8204   70.636   3.0074   67.104   2.8466 3.532448 4.140936 
1 1 1   10    1  -10 o  130.784   3.8496  171.479   7.1142  166.683   13.808  176.576   14.675  128.906   5.3558  132.662   5.5311 -3.756561 7.699157 
1 1 1   10    1   -9 o   47.278   1.5786   14.711   0.6804   8.2190   0.8341   43.447   3.6925   28.666   1.4549   65.891   2.8019 -37.22475 3.157167 
1 1 1   10    1   -8 o  277.320   8.1464  769.635   31.597  692.062   56.827  866.786   71.169  261.888   10.850  292.753   12.155 -30.86566 16.29286 
1 1 1   10    1   -7 f  101.957   3.0518   95.517   3.9894   71.513   6.0169  142.749   11.839   84.531   3.5590  119.382   4.9585 -34.85153 6.103555 
1 1 1   10    1   -6 f  122.099   3.5951  148.786   6.1828  159.821   13.268  139.156   11.578  126.317   5.2520  117.881   4.9108 8.436737 7.190248 
1 1 1   10    1   -5 o  221.721   6.4827  492.478   20.254  462.841   38.064  526.180   43.286  214.649   8.8667  228.794   9.4597 -14.14470 12.96546 
1 1 1   10    1   -4 o  586.042   81.824  4784.71  959.042  4784.71  959.042  ?   ?   586.042   81.824  ?   ?       ?      ? 
1 1 1   10    1   -3 o  218.300   6.6850  478.914   20.556  482.732   43.453  475.487   39.010  219.067   9.9178  217.533   8.9664 1.533844 13.37006 
1 1 1   10    1   -2 o  319.914   10.282  1036.62   46.518  1035.37   92.945  1037.88   93.129  319.722   14.535  320.106   14.547 -0.3838501 20.56397 
1 1 1   10    1   -1 f  385.856   14.036  1514.54   75.975  1382.09  138.695  1674.99  168.007  367.773   18.856  403.940   20.796 -36.16675 28.07177 
1 1 1   10    1    0 o  221.326   7.1210  478.224   21.517  597.460   53.702  398.512   35.901  243.521   11.026  199.130   9.0145 44.39021 14.24208 
1 1 1   10    1    1 o   76.384   2.4388   51.705   2.2546   82.468   7.4906   38.459   3.2253   90.765   4.1264   62.003   2.6010 28.76201 4.877689 
1 1 1   10    1    2 o   49.029   1.5612   24.042   1.0795   24.118   2.2577   23.973   2.0687   49.102   2.2990   48.956   2.1128 0.1461754 3.122405 
1 1 1   10    1    3 o  197.490   6.0724  388.742   16.707  362.655   29.818  421.985   37.998  190.085   7.8432  204.895   9.2725 -14.81039 12.14476 
1 1 1   10    1    4 o   89.924   2.9364   79.556   3.6611   68.939   6.3673   93.918   8.6139   82.993   3.8360   96.855   4.4468 -13.86178 5.872702 
1 1 1   10    1    5 o  151.437   4.4838  230.309   9.5412  237.101   18.106  222.743   20.169  153.827   5.8853  149.048   6.7661 4.778458 8.967546 
1 1 1   10    1    6 o  249.014   7.3478  625.330   25.799  672.020   51.144  577.802   52.061  258.487   9.8929  239.541   10.867 18.94644 14.69555 
1 1 1   10    1    7 o  439.701   13.721  1970.57   84.338  1868.04  152.875  2096.75  188.120  427.805   17.867  451.598   20.828 -23.79306 27.44198 
1 1 1   10    1    8 o  211.310   6.5221  444.409   19.107  407.076   33.505  493.954   44.465  201.225   8.3251  221.394   10.042 -20.16820 13.04421 
1 1 1   10    1    9 o  242.721   7.4531  595.474   25.564  622.467   51.133  568.487   51.122  248.281   10.297  237.161   10.778 11.11917 14.90624 
1 1 1   10    1   10 o  222.001   6.8472  496.854   21.355  483.049   39.727  512.900   46.178  218.809   9.0781  225.194   10.253 -6.384949 13.69430 
1 1 1   10    1   11 o  179.855   5.5575  324.592   13.988  308.492   25.458  344.227   31.047  175.032   7.2724  184.677   8.4056 -9.645599 11.11495 
1 1 1   10    1   12 o  114.915   3.7097  132.482   6.0249  128.896   11.728  136.270   12.390  113.323   5.1746  116.507   5.3171 -3.184357 7.419448 
1 1 1   10    1   13 o  270.897   8.8432  748.269   33.628  685.039   61.609  824.262   74.044  258.697   11.908  283.098   13.077 -24.40088 17.68646 
1 1 1   10    1   14 o  114.775   3.7125  132.594   6.0215  128.596   11.700  136.832   12.406  113.005   5.1768  116.545   5.3226 -3.539314 7.424940 
1 1 1   10    1   15 o   99.504   3.1053   99.175   4.3233   94.285   7.8631  105.146   9.6037   96.839   4.0599  102.170   4.6999 -5.331665 6.210608 
1 1 1   10    1   16 o  155.204   4.6222  244.255   10.081  266.969   22.038  225.106   18.579  161.689   6.8149  148.718   6.2464 12.97049 9.244474 
1 1 1   10    1   17 o   47.585   1.6073   22.171   1.0588   28.550   2.5135   17.528   1.8295   53.356   2.3555   41.815   2.1877 11.54077 3.214665 
1 1 1   10    1   18 o   53.105   1.6636   28.274   1.2470   26.881   2.3801   29.807   2.6192   51.739   2.3001   54.471   2.4042 -2.731731 3.327253 
1 1 1   10    1   19 o   36.879   1.3807   13.281   0.6962   16.221   1.7239   11.289   1.1678   40.200   2.1441   33.557   1.7400 6.642986 2.761325 
1 1 1   10    1   20 o   18.529   1.1986   3.4270   0.3126   3.0085   0.5839   3.9093   0.6729   17.318   1.6858   19.740   1.7043 -2.422644 2.397212 
1 1 1   10    1   21 o   55.106   1.5556   30.584   1.2122   30.479   2.4079   30.691   2.4412   55.013   2.1885   55.199   2.2113 -0.1862831 3.111159 
1 1 1   10    1   22 o   12.295   1.8063   1.5758   0.2977   1.6572   0.5116   1.4625   0.7118   12.824   1.9948   11.767   3.0118 1.057104 3.612512 
1 1 1   10    1   23 o   39.253   1.1566   15.298   0.6339   18.345   1.4458   12.918   1.1289   42.677   1.6939   35.829   1.5753 6.847694 2.313236 
1 1 1   10    1   24 o   24.812   1.4427   6.4314   0.4774   5.0271   1.0788   7.5462   0.8564   22.245   2.4249   27.380   1.5639 -5.135029 2.885450 
1 1 1   10    1   25 o   22.891   1.5132   5.4458   0.4702   4.5822   1.0510   6.1448   0.8508   21.142   2.4856   24.640   1.7265 -3.497627 3.026362 
1 1 1   10    1   26 o   14.634   1.8585   2.3765   0.3472   1.7239   0.8230   2.8528   0.6006   12.529   3.2554   16.740   1.7939 -4.210270 3.716942 
1 1 1   10    1   27 o   9.6996   2.3984   0.8622   0.4045   0.3448   1.1734   1.1344   0.6173   9.1617   3.8292   10.237   2.8891 -1.075729 4.796853 
1 1 1   10    1   28 o   8.5506   3.8243   0.0000   0.0000  ?   ?   -0.2002   1.3457  ?   ?    8.5506   3.8243      ?      ? 
1 1 1   10    1   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2  -27 o   12.858   4.3825   0.0000   0.0000  ?   ?    1.8351   1.3513  ?   ?    12.858   4.3825      ?      ? 
1 1 1   10    2  -26 f   13.161   2.2912   1.9030   0.4239   1.9741   0.8341   1.8295   0.8619   13.430   3.1556   12.892   3.3228 0.5377645 4.582457 
1 1 1   10    2  -25 o   33.183   1.1331   11.122   0.5305   10.010   1.0288   12.306   1.0955   31.464   1.6348   34.903   1.5694 -3.438417 2.266182 
1 1 1   10    2  -24 o   14.238   2.0413   2.2057   0.4044   3.2031   0.7952   1.1734   0.8230   17.764   2.2383   10.712   3.4144 7.051823 4.082636 
1 1 1   10    2  -23 o   17.509   1.3619   3.0639   0.3343   2.6748   0.6061   3.5423   0.7452   16.286   1.8609   18.731   1.9891 -2.444672 2.723891 
1 1 1   10    2  -22 o   14.201   1.4966   2.0786   0.2891   2.4913   0.5839   1.6738   0.5728   15.731   1.8559   12.671   2.3483 3.059551 2.993141 
1 1 1   10    2  -21 o   24.489   1.2222   5.9680   0.4184   6.7676   0.9454   5.3329   0.7507   25.939   1.8223   23.040   1.6292 2.899696 2.444366 
1 1 1   10    2  -20 o   11.359   1.4533   1.1378   0.2131   2.6970   0.6506   0.3781   0.3170   16.383   1.9856   6.3337   2.1225 10.04955 2.906524 
1 1 1   10    2  -19 o   14.881   1.3329   2.2309   0.2778   1.8129   0.5394   2.6748   0.5728   13.435   2.0075   16.328   1.7540 -2.892684 2.665807 
1 1 1   10    2  -18 o   43.589   1.4860   18.639   0.8902   16.071   1.5126   22.310   2.1632   40.036   1.8890   47.142   2.2944 -7.106037 2.971959 
1 1 1   10    2  -17 o   51.608   1.7656   26.425   1.2724   23.189   2.2689   30.557   2.8972   48.065   2.3602   55.151   2.6267 -7.085754 3.531265 
1 1 1   10    2  -16 o   85.524   2.8024   72.302   3.3141   62.255   5.7166   86.161   7.8854   78.644   3.6345   92.405   4.2667 -13.76184 5.604887 
1 1 1   10    2  -15 o   36.309   1.3646   13.203   0.7006   13.574   1.4180   12.840   1.3847   36.814   1.9260   35.804   1.9337 1.009438 2.729170 
1 1 1   10    2  -14 o   63.345   2.2608   39.540   1.9674   35.345   3.3588   45.472   4.7490   59.381   2.8282   67.308   3.5278 -7.926975 4.521504 
1 1 1   10    2  -13 o   34.314   1.2200   11.779   0.5881   11.722   1.1011   11.845   1.2623   34.227   1.6085   34.401   1.8347 -0.1747208 2.439950 
1 1 1   10    2  -12 o   54.917   1.7749   29.935   1.3551   27.894   2.4023   32.576   3.1086   52.793   2.2752   57.042   2.7248 -4.249023 3.549825 
1 1 1   10    2  -11 o   39.095   1.2834   15.193   0.7054   17.161   1.5404   13.530   1.3013   41.416   1.8596   36.775   1.7692 4.641125 2.566789 
1 1 1   10    2  -10 o  106.200   3.1798  104.641   4.3686   79.349   6.6620  152.820   12.690   88.995   3.7429  123.405   5.1416 -34.40907 6.359680 
1 1 1   10    2   -9 o  224.462   6.5879  508.367   20.896  493.665   40.567  523.983   43.092  221.151   9.1718  227.773   9.4593 -6.622299 13.17576 
1 1 1   10    2   -8 o   46.666   1.5234   19.819   0.9144   13.958   1.3791   31.352   2.7137   37.354   1.8460   55.977   2.4239 -18.62331 3.046833 
1 1 1   10    2   -7 o  157.665   4.6214  249.471   10.304  249.958   20.631  248.985   20.587  157.819   6.5363  157.511   6.5349 0.3074036 9.242755 
1 1 1   10    2   -6 o  368.766   10.867  1382.82   56.673  1382.71  113.265  1382.94  113.426  368.755   15.358  368.778   15.379 -0.2279663E-01 21.73391 
1 1 1   10    2   -5 o  455.043   17.362  2144.99  108.446  2113.93  189.761  2186.42  253.077  453.509   20.921  456.578   27.715 -3.068970 34.72472 
1 1 1   10    2   -4 o  354.605   11.440  1272.63   57.134  1366.23  122.657  1191.02  106.953  366.579   16.730  342.632   15.608 23.94754 22.87989 
1 1 1   10    2   -3 o  459.061   17.579  2160.76  109.169  2051.88  183.983  2319.64  268.470  447.508   20.556  470.615   28.523 -23.10693 35.15887 
1 1 1   10    2   -2 o  139.008   4.4618  191.362   8.6497  219.139   19.791  169.797   15.365  147.842   6.6934  130.175   5.9016 17.66681 8.923602 
1 1 1   10    2   -1 f  167.694   5.3803  278.740   12.581  319.664   28.806  247.005   22.338  178.455   8.0708  156.934   7.1171 21.52113 10.76064 
1 1 1   10    2    0 o  406.457   14.161  1649.47   78.115  1953.62  195.928  1447.81  129.909  435.647   22.487  377.267   17.217 58.38004 28.32121 
1 1 1   10    2    1 o  310.092   9.9549  972.415   43.645  989.710   88.791  955.694   85.838  312.774   14.194  307.410   13.962 5.364258 19.90976 
1 1 1   10    2    2 o   65.073   2.0305   42.386   1.8671   40.294   3.7258   44.487   3.7425   63.462   2.9355   66.684   2.8062 -3.221588 4.060974 
1 1 1   10    2    3 o  499.951   33.432  2794.96  204.959  2737.72  316.667  2899.99  581.016  509.101   31.101  490.801   59.191 18.29947 66.86381 
1 1 1   10    2    4 o  498.848   61.092  3042.26  609.516  3042.26  609.516  ?   ?   498.848   61.092  ?   ?       ?      ? 
1 1 1   10    2    5 o  247.643   7.3551  616.548   25.409  607.681   46.195  627.388   56.471  245.823   9.3959  249.464   11.319 -3.640533 14.71026 
1 1 1   10    2    6 o  112.359   3.3973  123.536   5.1526  110.579   8.5138  143.399   13.051  105.095   4.0505  119.622   5.4553 -14.52751 6.794611 
1 1 1   10    2    7 o  248.333   7.3373  622.378   25.697  692.830   52.734  555.419   50.121  262.110   10.060  234.556   10.684 27.55338 14.67466 
1 1 1   10    2    8 o  170.852   5.0118  288.299   11.923  360.943   27.504  232.708   21.048  189.506   7.2568  152.199   6.9147 37.30769 10.02369 
1 1 1   10    2    9 o   70.848   2.2143   50.290   2.2150   51.700   4.3375   48.819   4.5266   71.866   3.0178   69.830   3.2412 2.036209 4.428549 
1 1 1   10    2   10 o  180.530   5.9179  329.842   14.974  341.780   28.183  316.311   31.947  184.161   7.6517  176.899   9.0299 7.261414 11.83581 
1 1 1   10    2   11 o  140.605   4.6048  199.350   9.0716  205.576   17.016  192.241   19.430  143.030   5.9486  138.180   7.0306 4.850143 9.209519 
1 1 1   10    2   12 o   91.173   3.0203   83.415   3.8401   83.875   7.0179   82.858   8.4804   91.477   3.8359   90.870   4.6662 0.6072769 6.040505 
1 1 1   10    2   13 o  146.106   5.0164  216.410   10.351  226.902   20.559  205.771   20.848  149.735   6.8650  142.477   7.3162 7.257706 10.03275 
1 1 1   10    2   14 o   55.759   1.9242   31.084   1.4918   30.463   2.6804   31.864   3.3644   55.145   2.4303   56.374   2.9840 -1.229050 3.848440 
1 1 1   10    2   15 o  121.009   4.0229  148.670   6.7975  150.668   12.518  146.297   14.875  122.056   5.1278  119.962   6.2001 2.093918 8.045819 
1 1 1   10    2   16 o   28.896   1.1971   8.2641   0.4837   10.199   1.0844   6.7065   0.8731   31.913   1.6990   25.879   1.6868 6.033998 2.394163 
1 1 1   10    2   17 o   13.203   1.7585   1.8785   0.3102   1.1400   0.6617   2.5302   0.5839   10.517   2.9989   15.889   1.8375 -5.371846 3.517074 
1 1 1   10    2   18 o   43.599   1.5415   18.304   0.9034   14.992   1.4625   23.656   2.3634   38.668   1.8911   48.531   2.4349 -9.862228 3.083062 
1 1 1   10    2   19 o   68.953   1.9940   47.891   1.9417   50.165   4.0483   45.794   3.7314   70.513   2.8706   67.392   2.7684 3.121040 3.988058 
1 1 1   10    2   20 o   26.200   1.1882   6.5603   0.4169   10.577   1.0677   3.9872   0.6840   32.469   1.6442   19.932   1.7158 12.53642 2.376424 
1 1 1   10    2   21 o   16.826   1.6342   2.8702   0.3620   4.3653   0.8341   1.7239   0.6395   20.820   2.0032   12.832   2.5826 7.988081 3.268399 
1 1 1   10    2   22 o   9.6988   1.8483   0.9848   0.2690   1.3013   0.5116   0.6339   0.5672   11.136   2.3681   8.2616   2.8386 2.874331 3.696659 
1 1 1   10    2   23 o   47.135   1.2866   22.366   0.8561   21.521   1.6405   23.289   1.7906   46.213   1.7749   48.056   1.8631 -1.842567 2.573170 
1 1 1   10    2   24 o   52.807   1.4498   28.242   1.0798   28.149   2.2522   28.327   2.0742   52.695   2.1370   52.919   1.9598 -0.2233047 2.899580 
1 1 1   10    2   25 o   21.619   1.5021   4.8033   0.4531   3.9927   0.9176   5.5943   0.8953   19.762   2.3215   23.476   1.9069 -3.713673 3.004225 
1 1 1   10    2   26 o   12.003   4.7739   1.1400   1.7128   1.1400   1.7128  ?   ?    12.003   4.7739  ?   ?       ?      ? 
1 1 1   10    2   27 o   8.8329   2.7625  -0.2115   0.6904   0.2169   1.2623  -0.7285   1.5237   9.1227   3.8986   8.5431   3.9149 0.5796413 5.525012 
1 1 1   10    2   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3  -26 o   11.369   5.0966  -0.2892   2.4023  -0.2892   2.4023  ?   ?    11.369   5.0966  ?   ?       ?      ? 
1 1 1   10    3  -25 o   9.1146   2.3535   0.7393   0.3852   0.6729   0.9565   0.7841   0.6451   9.3260   3.6038   8.9032   3.0279 0.4227800 4.706970 
1 1 1   10    3  -24 o   17.951   1.3682   3.2972   0.3421   2.9640   0.7285   3.5924   0.6451   17.060   2.1350   18.843   1.7117 -1.782417 2.736499 
1 1 1   10    3  -23 o   13.870   1.7181   2.0740   0.3148   2.7249   0.6006   1.3569   0.6617   16.433   1.8274   11.306   2.9100 5.126825 3.436169 
1 1 1   10    3  -22 o   13.645   1.5726   1.9368   0.2904   1.4347   0.5672   2.4635   0.5950   11.665   2.5034   15.624   1.9042 -3.958474 3.145288 
1 1 1   10    3  -21 o   23.723   1.0926   5.6100   0.3640   4.8769   0.6673   6.4896   0.8008   22.034   1.5143   25.413   1.5755 -3.378595 2.185244 
1 1 1   10    3  -20 o   21.794   1.1365   4.5552   0.3360   3.3588   0.5505   6.4284   0.8619   18.294   1.5047   25.295   1.7038 -7.001581 2.273088 
1 1 1   10    3  -19 o   10.681   1.9179   1.1929   0.3123   0.5394   0.6506   1.7962   0.6006   8.2030   3.0176   13.160   2.3682 -4.956841 3.835887 
1 1 1   10    3  -18 o   70.730   2.2586   49.792   2.2054   44.938   3.8148   56.443   5.2273   66.773   2.8566   74.688   3.4994 -7.915077 4.517275 
1 1 1   10    3  -17 o   33.545   1.2642   11.265   0.5983   12.540   1.2456   10.088   1.1511   35.370   1.7609   31.721   1.8144 3.648834 2.528432 
1 1 1   10    3  -16 o   95.128   3.2919   91.184   4.4082   80.333   8.2302  103.700   9.4925   89.073   4.6199  101.183   4.6908 -12.10954 6.583817 
1 1 1   10    3  -15 o   95.216   3.1256   87.836   4.0114   71.252   6.5174  114.383   10.432   84.104   3.8746  106.328   4.9057 -22.22435 6.251275 
1 1 1   10    3  -14 f   19.438   1.1636   3.3793   0.2879   1.8462   0.4338   6.4062   0.8564   13.580   1.5970   25.295   1.6928 -11.71494 2.327191 
1 1 1   10    3  -13 o  169.576   5.2655  292.382   12.616  303.587   25.052  281.016   25.413  172.923   7.2437  166.228   7.6441 6.694489 10.53107 
1 1 1   10    3  -12 o   69.233   2.2007   46.488   2.0542   39.622   3.3588   57.300   5.2884   62.888   2.6704   75.578   3.4986 -12.69001 4.401340 
1 1 1   10    3  -11 o   76.073   2.3824   57.364   2.5385   67.515   5.6833   49.170   4.5878   82.087   3.4617   70.059   3.2742 12.02742 4.764864 
1 1 1   10    3  -10 o   57.024   1.7633   31.062   1.3484   24.830   2.1688   41.307   3.5645   49.813   2.1769   64.236   2.7746 -14.42303 3.526641 
1 1 1   10    3   -9 o  160.764   4.7242  259.562   10.717  247.639   20.425  272.724   22.550  156.911   6.5085  164.616   6.8491 -7.704834 9.448349 
1 1 1   10    3   -8 o  109.663   3.4222  118.527   5.1598  106.024   8.8252  136.126   12.423  102.854   4.2902  116.473   5.3331 -13.61893 6.844484 
1 1 1   10    3   -7 o  180.784   5.5908  326.132   14.061  302.686   24.963  356.372   32.198  173.510   7.1935  188.059   8.5605 -14.54878 11.18167 
1 1 1   10    3   -6 o  263.131   7.9598  682.584   28.138  606.218   46.100  802.218   72.220  245.199   9.4005  281.062   12.848 -35.86386 15.91953 
1 1 1   10    3   -5 o  281.416   8.4000  799.079   32.888  779.035   59.129  824.201   74.105  277.780   10.643  285.052   12.998 -7.272583 16.79992 
1 1 1   10    3   -4 f  262.325   7.7886  694.632   28.595  696.077   52.857  692.930   62.299  262.822   10.056  261.828   11.897 0.9946594 15.57728 
1 1 1   10    3   -3 o  213.682   6.8614  454.369   20.459  518.528   46.667  404.284   36.430  226.874   10.285  200.490   9.0851 26.38383 13.72290 
1 1 1   10    3   -2 o  249.566   8.0287  615.904   27.692  734.792   66.014  529.995   47.702  269.736   12.237  229.396   10.397 40.33969 16.05738 
1 1 1   10    3   -1 o   22.811   0.9820   4.1689   0.2594   9.5592   0.9565   2.1632   0.3559   30.916   1.5469   14.707   1.2100 16.20849 1.963910 
1 1 1   10    3    0 o  111.405   3.5982  120.138   5.4489  152.414   13.802   99.084   9.0031  123.333   5.5955   99.476   4.5253 23.85665 7.196366 
1 1 1   10    3    1 o  317.329   9.7263  1016.79   43.547  1118.25   91.583  924.803   83.025  332.380   13.777  302.278   13.733 30.10199 19.45252 
1 1 1   10    3    2 o  300.413   8.7973  911.556   37.366  926.388   75.968  897.199   73.538  302.792   12.545  298.034   12.337 4.758057 17.59461 
1 1 1   10    3    3 o  232.790   6.7963  545.400   22.374  542.468   44.476  548.368   45.021  232.165   9.5786  233.414   9.6441 -1.248917 13.59254 
1 1 1   10    3    4 o  137.954   4.2394  190.868   8.2479  191.646   15.837  190.022   17.211  138.264   5.7273  137.644   6.2520 0.6198578 8.478774 
1 1 1   10    3    5 o  214.009   6.5534  461.449   19.819  487.248   40.011  436.126   39.271  219.966   9.0948  208.051   9.4379 11.91472 13.10679 
1 1 1   10    3    6 o  207.662   6.2673  422.775   17.467  374.356   28.550  499.092   44.999  192.987   7.3968  222.336   10.120 -29.34915 12.53469 
1 1 1   10    3    7 o  104.844   3.1613  108.321   4.5178   98.923   7.6240  121.990   11.088   99.384   3.8356  110.303   5.0264 -10.91969 6.322691 
1 1 1   10    3    8 o   48.540   1.5132   23.515   1.0341   27.115   2.1854   20.281   1.9630   52.058   2.0990   45.021   2.1801 7.037106 3.026344 
1 1 1   10    3    9 o  217.380   6.4976  476.972   19.685  467.646   35.634  488.482   43.981  215.245   8.2776  219.515   10.018 -4.270035 12.99525 
1 1 1   10    3   10 o  153.397   4.9186  235.795   10.267  230.144   17.578  243.730   24.685  151.352   5.8070  155.441   7.9403 -4.089218 9.837140 
1 1 1   10    3   11 o  182.079   5.9785  336.382   15.252  348.848   28.683  322.228   32.570  185.868   7.7160  178.290   9.1341 7.578415 11.95693 
1 1 1   10    3   12 o  149.477   4.9705  224.370   10.194  213.200   17.600  239.742   24.223  145.334   6.0551  153.620   7.8842 -8.285812 9.941098 
1 1 1   10    3   13 o   15.066   1.4690   2.4663   0.2748   5.3496   0.6562   0.3893   0.4727   23.122   1.4189   7.0101   2.5727 16.11235 2.938053 
1 1 1   10    3   14 o   99.549   3.3243   99.399   4.5584   95.437   7.9577  104.712   10.671   97.353   4.0870  101.746   5.2441 -4.393700 6.648660 
1 1 1   10    3   15 o   73.066   2.5225   50.784   2.3686   42.574   3.6313   66.186   6.8121   65.126   2.7879   81.007   4.2047 -15.88084 5.044956 
1 1 1   10    3   16 f   29.894   1.2424   8.9766   0.5206   9.2812   0.9787   8.6305   1.1122   30.442   1.6075   29.347   1.8949 1.095047 2.484901 
1 1 1   10    3   17 o   81.831   2.7373   67.673   3.1113   67.181   5.5998   68.288   7.0012   81.596   3.4314   82.065   4.2656 -0.4690399 5.474516 
1 1 1   10    3   18 o   35.551   1.3675   12.583   0.6752   11.789   1.1956   13.613   1.5515   34.285   1.7436   36.817   2.1070 -2.532051 2.734925 
1 1 1   10    3   19 o   12.938   1.6071   1.7710   0.2776   2.6414   0.5783   0.9676   0.5338   16.223   1.7824   9.6528   2.6748 6.570482 3.214248 
1 1 1   10    3   20 o   80.316   2.3087   65.573   2.6103   64.874   4.9325   66.358   5.5442   79.934   3.0854   80.697   3.4352 -0.7637024 4.617381 
1 1 1   10    3   21 o   44.811   1.3042   20.224   0.8258   21.276   1.6572   19.180   1.6460   45.980   1.8021   43.642   1.8858 2.337223 2.608397 
1 1 1   10    3   22 o   67.971   1.9799   47.145   1.8976   47.752   3.6535   46.489   3.9483   68.488   2.6673   67.454   2.9266 1.033066 3.959732 
1 1 1   10    3   23 o   53.140   1.4415   28.500   1.0808   31.530   2.2633   25.730   2.0687   55.842   2.0265   50.439   2.0507 5.403545 2.883055 
1 1 1   10    3   24 o   24.541   1.1252   6.0902   0.3891   6.8399   0.7952   5.3718   0.7618   26.031   1.5274   23.051   1.6525 2.980427 2.250319 
1 1 1   10    3   25 o   19.936   1.8824   4.4035   0.4406   3.3810   1.1567   5.0326   0.7118   17.592   3.4091   22.281   1.5974 -4.688360 3.764795 
1 1 1   10    3   26 o   11.511   3.0331   1.1873   0.6569   0.6451   1.7517   1.5126   1.0510   11.176   4.6755   11.846   3.8650 -0.6693707 6.066137 
1 1 1   10    3   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4  -25 o   16.421   2.2921   3.0125   0.4719   3.3532   0.7618   2.4579   1.2401   18.089   2.1058   14.754   4.0719 3.335238 4.584169 
1 1 1   10    4  -24 o   35.304   1.4570   12.860   0.7082   14.264   1.3068   11.200   1.5459   37.526   1.7412   33.083   2.3364 4.442501 2.913909 
1 1 1   10    4  -23 o   14.933   1.6873   2.3577   0.3364   3.0140   0.6673   1.6905   0.6784   17.257   1.9335   12.609   2.7658 4.648059 3.374602 
1 1 1   10    4  -22 o   39.546   1.2141   15.707   0.6734   15.120   1.2401   16.405   1.4736   38.759   1.5997   40.332   1.8269 -1.573334 2.428300 
1 1 1   10    4  -21 o   16.752   1.4664   2.7676   0.3396   2.2744   0.5839   3.4533   0.8119   15.019   1.9439   18.485   2.1961 -3.466361 2.932837 
1 1 1   10    4  -20 o   17.495   1.4198   2.9865   0.3383   2.4802   0.5617   3.7536   0.8508   15.702   1.7884   19.288   2.2056 -3.585692 2.839540 
1 1 1   10    4  -19 o   33.362   1.2053   11.196   0.5665   11.628   1.0955   10.733   1.1734   34.038   1.6092   32.687   1.7949 1.351105 2.410635 
1 1 1   10    4  -18 o   31.879   1.2260   9.7417   0.5275   7.6018   0.8564   13.174   1.3735   27.535   1.5551   36.224   1.8959 -8.689463 2.452093 
1 1 1   10    4  -17 o   44.236   1.4998   19.660   0.9360   20.042   1.8129   19.252   1.9352   44.688   2.0283   43.784   2.2099 0.9037857 2.999662 
1 1 1   10    4  -16 o   80.079   2.6380   64.821   2.9873   65.708   6.0336   63.951   5.9168   80.619   3.7420   79.539   3.7194 1.080116 5.276091 
1 1 1   10    4  -15 o   38.507   1.4163   13.728   0.7029   10.438   1.0677   20.069   2.0575   32.283   1.6537   44.732   2.2999 -12.44920 2.832663 
1 1 1   10    4  -14 o  101.267   3.3017  103.502   4.7216  108.154   9.8484   99.218   9.0699  103.428   4.7610   99.105   4.5759 4.323868 6.603456 
1 1 1   10    4  -13 o  116.617   3.9206  135.394   6.1855  124.309   10.321  151.974   15.437  110.986   4.6497  122.249   6.3138 -11.26251 7.841183 
1 1 1   10    4  -12 f   50.627   1.8427   22.610   1.1015   17.178   1.5515   35.907   3.7981   41.424   1.8727   59.830   3.1741 -18.40657 3.685340 
1 1 1   10    4  -11 o   93.063   2.9421   83.256   3.6416   69.167   5.8112  106.903   9.7539   83.034   3.4993  103.092   4.7306 -20.05885 5.884210 
1 1 1   10    4  -10 o  143.744   4.4482  208.134   9.0069  206.939   17.105  209.463   19.024  143.363   5.9657  144.126   6.5998 -0.7621460 8.896465 
1 1 1   10    4   -9 o  150.598   4.6330  227.792   9.8489  248.701   20.564  208.573   18.902  157.220   6.5400  143.975   6.5642 13.24446 9.266050 
1 1 1   10    4   -8 o   53.222   1.6931   27.074   1.1785   23.011   1.8462   34.244   3.2587   47.958   1.9249   58.487   2.7858 -10.52952 3.386132 
1 1 1   10    4   -7 o  104.450   3.2267  101.143   4.2295   81.390   6.2950  141.592   12.890   90.142   3.4917  118.757   5.4271 -28.61490 6.453343 
1 1 1   10    4   -6 o  121.854   3.7551  149.081   6.4659  155.316   12.890  142.804   12.974  124.423   5.1800  119.286   5.4380 5.136711 7.510298 
1 1 1   10    4   -5 o  115.933   3.4158  134.036   5.5672  157.185   12.012  114.038   10.377  125.216   4.7963  106.651   4.8648 18.56548 6.831632 
1 1 1   10    4   -4 o   73.001   2.2703   53.346   2.3419   56.710   4.7601   50.087   4.6100   75.268   3.1621   70.735   3.2587 4.533829 4.540693 
1 1 1   10    4   -3 o  203.028   6.2868  405.849   17.422  355.815   29.256  479.507   43.069  188.090   7.7771  217.966   9.8798 -29.87589 12.57359 
1 1 1   10    4   -2 o  303.266   9.7988  933.208   41.885  878.725   78.909  994.843   89.269  294.022   13.419  312.510   14.283 -18.48782 19.59752 
1 1 1   10    4   -1 o  140.453   4.5396  188.890   8.5387  251.076   22.644  151.246   13.708  158.093   7.1616  122.812   5.5808 35.28121 9.079297 
1 1 1   10    4    0 o  198.499   6.1255  391.564   16.819  439.151   39.521  356.310   29.278  208.736   9.4668  188.261   7.7760 20.47566 12.25100 
1 1 1   10    4    1 o  169.132   4.9668  278.703   11.469  348.647   28.628  231.952   19.135  186.232   7.6860  152.032   6.2931 34.20024 9.933691 
1 1 1   10    4    2 o  248.991   7.2971  622.629   25.531  573.993   47.056  680.317   55.815  238.523   9.8642  259.460   10.756 -20.93748 14.59427 
1 1 1   10    4    3 o   54.802   1.6748   27.512   1.1770   41.629   3.4978   20.353   1.7739   64.498   2.7116   45.106   1.9664 19.39204 3.349534 
1 1 1   10    4    4 o  176.794   5.1729  313.857   12.915  301.441   24.830  327.316   26.915  173.173   7.1690  180.414   7.4592 -7.241028 10.34572 
1 1 1   10    4    5 o  113.978   3.4960  130.332   5.6304  136.237   11.244  124.409   11.278  116.573   4.8228  111.383   5.0625 5.189674 6.992049 
1 1 1   10    4    6 o  159.286   4.9128  254.755   10.995  248.412   20.481  262.108   23.740  157.205   6.5141  161.367   7.3558 -4.161575 9.825506 
1 1 1   10    4    7 o  127.532   3.9448  162.439   7.0332  153.526   12.735  173.434   15.710  123.685   5.1480  131.378   5.9788 -7.693398 7.889684 
1 1 1   10    4    8 o  181.846   5.3825  334.000   13.802  360.075   27.432  307.597   27.777  189.069   7.2545  174.622   7.9534 14.44751 10.76496 
1 1 1   10    4    9 o  116.514   3.5212  133.194   5.5411  119.526   9.1700  154.065   14.002  109.190   4.1991  123.839   5.6535 -14.64896 7.042316 
1 1 1   10    4   10 o   70.113   2.4223   42.418   1.8998   32.593   2.5914   69.406   7.1180   57.062   2.2707   83.164   4.2795 -26.10213 4.844600 
1 1 1   10    4   11 o   52.747   1.7716   27.776   1.2773   27.265   2.2077   28.477   3.0307   52.186   2.1152   53.308   2.8426 -1.122402 3.543271 
1 1 1   10    4   12 o  143.512   4.8249  204.084   9.2852  184.089   15.220  235.366   23.812  135.026   5.6360  151.999   7.8329 -16.97308 9.649833 
1 1 1   10    4   13 o   83.610   2.6445   70.303   2.9882   70.218   5.0938   70.423   7.2292   83.632   3.0454   83.588   4.3243 0.4383087E-01 5.289045 
1 1 1   10    4   14 o   70.464   2.4192   44.812   2.0076   35.835   2.8416   66.420   6.8399   59.780   2.3767   81.148   4.2145 -21.36848 4.838449 
1 1 1   10    4   15 o   74.884   2.7222   57.048   2.8071   60.703   5.0771   52.528   6.2783   77.677   3.2681   72.090   4.3545 5.587181 5.444414 
1 1 1   10    4   16 o   39.885   1.4460   15.901   0.8097   19.074   1.7350   13.124   1.5181   43.606   1.9894   36.164   2.0989 7.441795 2.891930 
1 1 1   10    4   17 o   54.132   1.8499   29.578   1.4086   31.714   2.7415   27.321   2.8972   56.170   2.4404   52.095   2.7807 4.075356 3.699729 
1 1 1   10    4   18 o   35.495   1.3198   12.373   0.6390   10.944   1.0733   14.475   1.5793   33.034   1.6245   37.956   2.0804 -4.922199 2.639553 
1 1 1   10    4   19 o   38.510   1.3517   14.711   0.7164   13.502   1.2345   16.382   1.7072   36.672   1.6832   40.348   2.1156 -3.676521 2.703479 
1 1 1   10    4   20 o   15.211   1.5025   2.4563   0.2961   3.4088   0.5950   1.5126   0.5895   18.419   1.6152   12.004   2.5340 6.415304 3.005047 
1 1 1   10    4   21 o   22.538   1.1708   5.1092   0.3713   5.0882   0.7007   5.1327   0.7897   22.497   1.5573   22.579   1.7486 -0.8246803E-01 2.341512 
1 1 1   10    4   22 o   47.571   1.3320   22.694   0.8911   26.114   1.9352   19.775   1.6516   50.869   1.9021   44.274   1.8652 6.595276 2.664046 
1 1 1   10    4   23 o   25.212   1.1689   6.4142   0.4096   8.3080   0.8786   4.7601   0.7674   28.715   1.5299   21.708   1.7676 7.006783 2.337705 
1 1 1   10    4   24 o   30.532   1.1926   9.4031   0.5100   9.8373   1.1233   9.0421   0.9342   31.149   1.8031   29.915   1.5615 1.234335 2.385252 
1 1 1   10    4   25 o   15.118   2.4389   2.4397   0.5863   4.4654   1.2401   0.6228   1.1122   20.617   3.0075   9.6189   3.8402 10.99774 4.877706 
1 1 1   10    4   26 o   9.3640   2.8355   0.1232   0.5991   1.2456   1.7072  -0.4838   0.9231   11.993   4.7673   6.7349   3.0712 5.258181 5.670937 
1 1 1   10    4   27 o   9.6881   4.2218   0.2336   1.5348   0.2336   1.5348  ?   ?    9.6881   4.2218  ?   ?       ?      ? 
1 1 1   10    5  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5  -25 o   7.0252   2.9866   0.0779   0.7340   0.0779   0.7340  ?   ?    7.0252   2.9866  ?   ?       ?      ? 
1 1 1   10    5  -24 o   15.252   1.7467   2.4247   0.3677   2.1187   0.6840   2.7805   0.7952   14.106   2.5149   16.398   2.4247 -2.292286 3.493375 
1 1 1   10    5  -23 o   18.081   1.3952   3.3195   0.3460   4.6489   0.7618   2.2132   0.6339   21.424   1.7780   14.739   2.1506 6.685081 2.790434 
1 1 1   10    5  -22 o   22.933   1.3383   5.1312   0.4159   3.2643   0.7007   7.8576   1.0232   17.969   1.9497   27.897   1.8339 -9.927397 2.676665 
1 1 1   10    5  -21 o   14.191   1.6601   2.1181   0.3155   2.8027   0.6395   1.4514   0.6228   16.667   1.9185   11.716   2.7099 4.951084 3.320228 
1 1 1   10    5  -20 o   13.290   1.8178   1.8881   0.3321   0.9843   0.6506   2.8305   0.6784   9.8228   3.0199   16.756   2.0244 -6.933360 3.635644 
1 1 1   10    5  -19 o   22.569   1.2963   4.9970   0.3959   7.6908   0.9509   3.0752   0.6784   27.660   1.7190   17.478   1.9408 10.18186 2.592621 
1 1 1   10    5  -18 o   68.222   2.1328   46.466   1.9815   43.181   3.3532   51.211   4.8436   65.428   2.5625   71.016   3.4102 -5.588493 4.265671 
1 1 1   10    5  -17 o   50.356   1.6809   25.598   1.1913   28.144   2.3634   23.011   2.4023   52.907   2.2336   47.805   2.5126 5.101498 3.361842 
1 1 1   10    5  -16 o   41.749   1.5754   17.494   0.9277   19.524   1.9185   15.593   1.7962   44.097   2.1753   39.400   2.2794 4.696972 3.150816 
1 1 1   10    5  -15 o   29.273   1.2472   8.1968   0.4871   6.6564   0.7785   10.771   1.3013   25.777   1.5101   32.770   1.9855 -6.992491 2.494495 
1 1 1   10    5  -14 f   39.595   1.4487   15.519   0.7987   20.119   1.8017   11.856   1.4347   44.801   2.0108   34.388   2.0861 10.41296 2.897430 
1 1 1   10    5  -13 o   88.685   2.9546   79.582   3.6887   86.278   7.2626   72.670   7.4961   92.533   3.9243   84.837   4.4179 7.695923 5.909174 
1 1 1   10    5  -12 o   28.353   1.1996   8.0966   0.4752   9.8039   0.9732   6.4674   0.9287   31.294   1.5549   25.412   1.8272 5.882248 2.399237 
1 1 1   10    5  -11 o   83.952   2.6329   70.434   3.0885   66.648   5.5832   75.122   6.9122   81.472   3.4264   86.433   3.9986 -4.961304 5.265871 
1 1 1   10    5  -10 o  121.899   3.6178  138.803   5.8101  212.744   16.255   97.672   9.0421  145.248   5.5955   98.551   4.5875 46.69702 7.235625 
1 1 1   10    5   -9 o   30.750   1.1418   8.0716   0.4168   5.4942   0.5839   14.503   1.4570   23.435   1.2458   38.065   1.9138 -14.63006 2.283520 
1 1 1   10    5   -8 o   92.472   2.7896   85.575   3.5964   84.020   6.5174   87.490   8.0244   91.560   3.5591   93.384   4.2964 -1.824020 5.579110 
1 1 1   10    5   -7 o   76.004   2.2845   57.557   2.4411   67.521   5.2606   48.931   4.5544   82.110   3.2034   69.897   3.2579 12.21336 4.569006 
1 1 1   10    5   -6 o   74.223   2.2303   54.802   2.3243   65.230   5.0604   45.944   4.2986   80.710   3.1349   67.735   3.1731 12.97491 4.460538 
1 1 1   10    5   -5 o   20.056   0.9591   3.8796   0.2613   5.8445   0.6451   2.5413   0.4393   24.172   1.3343   15.939   1.3781 8.232992 1.918180 
1 1 1   10    5   -4 o  364.110   11.129  1356.61   55.734  1273.27   96.538  1470.46  131.861  352.427   13.696  375.793   17.544 -23.36676 22.25727 
1 1 1   10    5   -3 o  200.853   5.9431  407.944   16.828  437.238   33.243  377.914   34.077  208.259   7.9812  193.446   8.8080 14.81256 11.88612 
1 1 1   10    5   -2 o  236.075   7.2991  561.313   24.068  529.733   43.442  600.546   53.969  228.907   9.4890  243.243   11.094 -14.33626 14.59823 
1 1 1   10    5   -1 o  419.240   13.905  1838.07   82.440  1832.87  164.353  1843.31  165.410  418.679   19.628  419.800   19.701 -1.121216 27.80952 
1 1 1   10    5    0 o  322.397   9.5563  1052.04   43.103  1182.98   96.905  947.136   77.636  339.921   14.254  304.872   12.733 35.04889 19.11266 
1 1 1   10    5    1 o   45.743   1.4108   20.838   0.9079   22.633   1.9686   19.302   1.6850   47.562   2.0695   43.924   1.9180 3.637615 2.821615 
1 1 1   10    5    2 o  223.126   6.5476  502.932   20.654  494.227   40.556  511.966   42.091  221.182   9.1680  225.071   9.3505 -3.888580 13.09518 
1 1 1   10    5    3 o  133.425   3.9144  178.483   7.3746  171.399   14.153  186.191   15.398  130.675   5.4152  136.175   5.6538 -5.499252 7.828778 
1 1 1   10    5    4 o   69.896   2.1274   45.201   1.9231   34.088   2.9306   66.414   5.5943   58.361   2.5108   81.430   3.4350 -23.06982 4.254791 
1 1 1   10    5    5 o  226.547   6.6669  519.160   21.341  536.206   44.059  503.147   41.390  230.108   9.5736  222.985   9.2809 7.122421 13.33372 
1 1 1   10    5    6 o  152.760   4.7218  234.549   10.146  230.762   19.052  238.864   21.704  151.495   6.2879  154.025   7.0457 -2.529663 9.443505 
1 1 1   10    5    7 o  266.362   8.2532  723.353   31.062  769.587   63.155  678.605   61.126  274.817   11.490  257.908   11.850 16.90836 16.50635 
1 1 1   10    5    8 o  152.293   4.6814  233.003   10.053  258.233   21.293  210.436   19.046  160.073   6.6509  144.512   6.5898 15.56107 9.362723 
1 1 1   10    5    9 f  219.300   7.2047  484.994   21.032  451.730   34.405  537.307   54.108  210.789   8.1611  227.811   11.876 -17.02232 14.40946 
1 1 1   10    5   10 o   90.841   2.9401   82.333   3.6245   79.516   6.1559   86.367   8.8141   89.029   3.4573   92.653   4.7565 -3.623840 5.880235 
1 1 1   10    5   11 o  141.261   4.5865  200.481   8.7364  191.412   14.647  213.884   21.649  137.675   5.3196  144.846   7.4730 -7.170853 9.172976 
1 1 1   10    5   12 o   55.719   1.9037   29.969   1.3766   26.420   2.1521   36.268   3.8204   51.350   2.0955   60.088   3.1790 -8.737785 3.807491 
1 1 1   10    5   13 o   50.407   1.7402   24.922   1.1639   22.850   1.8852   28.266   3.0418   47.755   1.9738   53.058   2.8665 -5.302567 3.480316 
1 1 1   10    5   14 o   74.162   2.5644   45.002   1.9345   33.744   2.5135   82.613   8.3970   58.009   2.1665   90.315   4.6487 -32.30637 5.128784 
1 1 1   10    5   15 o   8.5550   1.9674   0.7061   0.2737   0.5950   0.5338   0.8230   0.5617   8.0463   2.7545   9.0637   2.8097 -1.017408 3.934730 
1 1 1   10    5   16 o  101.095   3.4435   95.877   4.2099   79.021   6.1059  133.306   13.558   88.444   3.4518  113.745   5.9596 -25.30083 6.887079 
1 1 1   10    5   17 o   64.579   2.0100   42.357   1.8132   45.944   3.4422   38.365   3.8315   67.543   2.5482   61.614   3.1092 5.928398 4.020012 
1 1 1   10    5   18 o   42.165   1.4075   17.853   0.8263   17.684   1.4959   18.062   1.8462   41.964   1.7824   42.366   2.1789 -0.4023972 2.815024 
1 1 1   10    5   19 o   56.825   1.5709   32.465   1.2547   38.331   2.6748   27.282   2.3634   61.655   2.1692   51.994   2.2728 9.661175 3.141768 
1 1 1   10    5   20 o   13.842   1.5478   1.8988   0.2881   1.3569   0.4894   2.6748   0.7007   11.403   2.2252   16.280   2.1519 -4.877515 3.095504 
1 1 1   10    5   21 o   36.999   1.3484   13.637   0.6959   17.339   1.5682   10.683   1.2512   41.460   1.8912   32.538   1.9227 8.921997 2.696878 
1 1 1   10    5   22 o   50.093   1.3975   25.311   0.9850   24.285   1.8407   26.492   2.1187   49.031   1.8770   51.155   2.0709 -2.124409 2.794945 
1 1 1   10    5   23 o   34.170   1.2977   11.837   0.6268   11.889   1.2345   11.784   1.2735   34.255   1.8020   34.086   1.8680 0.1691551 2.595486 
1 1 1   10    5   24 o   10.926   2.1147   1.2852   0.3319   1.1622   0.5950   1.4403   0.7507   10.369   2.8025   11.483   3.1677 -1.114159 4.229478 
1 1 1   10    5   25 o   10.479   2.2708   1.1805   0.3680   1.0677   0.7118   1.3013   0.7618   10.024   3.1733   10.935   3.2492 -0.9118567 4.541687 
1 1 1   10    5   26 o   10.454   4.2189   0.8842   1.3624   0.8842   1.3624  ?   ?    10.454   4.2189  ?   ?       ?      ? 
1 1 1   10    5   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6  -25 o   8.4090   3.4365   0.3893   0.9176   0.3893   0.9176  ?   ?    8.4090   3.4365  ?   ?       ?      ? 
1 1 1   10    6  -24 o   13.145   5.2358   1.4848   2.0631   1.4848   2.0631  ?   ?    13.145   5.2358  ?   ?       ?      ? 
1 1 1   10    6  -23 o   11.041   1.6445   0.9747   0.2768  -0.0334   0.4171   2.9640   0.8230   5.1347   2.2186   16.948   2.4280 -11.81340 3.289036 
1 1 1   10    6  -22 o   8.2066   2.0851   0.5893   0.3113   0.7563   0.6339   0.4282   0.6117   8.8257   3.0017   7.5875   2.8948 1.238190 4.170140 
1 1 1   10    6  -21 o   25.467   1.2169   6.5319   0.4363   6.4117   0.8230   6.6675   0.9287   25.228   1.6311   25.705   1.8064 -0.4769630 2.433859 
1 1 1   10    6  -20 o   15.291   1.5284   2.3411   0.3275   1.9686   0.5950   2.7971   0.7285   13.953   2.1321   16.628   2.1906 -2.674245 3.056895 
1 1 1   10    6  -19 o   33.611   1.2016   11.370   0.5644   11.461   1.0399   11.261   1.2345   33.776   1.5394   33.446   1.8455 0.3298874 2.403260 
1 1 1   10    6  -18 o   31.258   1.2492   9.8811   0.5477   11.177   1.0844   8.5583   1.1066   33.355   1.6255   29.162   1.8974 4.193045 2.498479 
1 1 1   10    6  -17 f   22.666   1.1922   5.1836   0.3789   5.5998   0.7285   4.7323   0.7897   23.627   1.5417   21.706   1.8190 1.920450 2.384381 
1 1 1   10    6  -16 o   78.800   2.4945   62.797   2.7637   73.849   5.8501   52.901   5.2384   85.386   3.4257   72.213   3.6270 13.17365 4.989046 
1 1 1   10    6  -15 f   12.466   1.5996   1.4262   0.2771   0.2836   0.4338   3.4478   0.7674   6.4005   2.4389   18.532   2.0705 -12.13110 3.199265 
1 1 1   10    6  -14 o  123.349   4.2140  152.909   6.9761  138.667   11.472  175.008   17.801  116.694   4.9155  130.004   6.8461 -13.30941 8.428027 
1 1 1   10    6  -13 o   24.877   1.1226   5.8902   0.3642   4.9270   0.5672   7.6185   1.0176   22.184   1.2784   27.569   1.8456 -5.384874 2.245148 
1 1 1   10    6  -12 o   55.419   1.8266   30.847   1.4177   37.531   2.9751   24.763   2.7082   61.170   2.4318   49.668   2.7263 11.50193 3.653287 
1 1 1   10    6  -11 o  159.637   5.3453  261.545   11.860  260.123   21.415  263.310   26.581  159.597   6.7091  159.678   8.3234 -0.8155823E-01 10.69068 
1 1 1   10    6  -10 o  165.586   5.0538  275.365   11.392  251.265   19.196  310.544   28.021  157.294   6.1021  173.878   8.0578 -16.58476 10.10756 
1 1 1   10    6   -9 o   43.980   1.4147   19.401   0.8772   21.354   1.7684   17.478   1.7406   46.183   1.9145   41.777   2.0832 4.405605 2.829311 
1 1 1   10    6   -8 o   21.478   1.0680   4.2728   0.2860   8.6806   0.8008   1.8240   0.4449   29.456   1.3593   13.501   1.6476 15.95499 2.135950 
1 1 1   10    6   -7 o   92.601   2.7876   86.310   3.6356   91.360   7.0791   80.978   7.4739   95.414   3.7097   89.788   4.1620 5.625916 5.575273 
1 1 1   10    6   -6 o  236.393   7.0939  571.391   23.539  583.363   44.348  557.849   50.165  239.395   9.2626  233.392   10.747 6.003220 14.18777 
1 1 1   10    6   -5 o   73.355   2.2123   53.878   2.2870   61.009   4.7379   47.223   4.4209   78.049   3.0352   68.661   3.2194 9.388329 4.424596 
1 1 1   10    6   -4 o  354.211   10.807  1292.35   53.130  1249.90   94.797  1346.49  120.878  348.849   13.587  359.573   16.809 -10.72452 21.61332 
1 1 1   10    6   -3 o  309.118   9.7015  970.174   41.576  889.825   72.970  1076.58   96.638  295.152   12.361  323.083   14.956 -27.93085 19.40295 
1 1 1   10    6   -2 o  174.473   5.1378  297.382   12.232  372.165   30.580  247.528   20.386  192.075   7.9603  156.872   6.4978 35.20251 10.27558 
1 1 1   10    6   -1 o   76.763   2.2761   58.501   2.4470   65.719   5.4719   52.662   4.4265   81.003   3.3776   72.522   3.0518 8.481529 4.552130 
1 1 1   10    6    0 o   50.636   1.5722   24.922   1.0901   20.692   1.8295   31.158   2.6970   45.476   2.0115   55.797   2.4169 -10.32074 3.144440 
1 1 1   10    6    1 o  227.109   6.6768  521.364   21.407  498.809   40.990  546.021   44.810  222.037   9.2304  232.182   9.6498 -10.14479 13.35355 
1 1 1   10    6    2 o  136.679   4.0054  187.630   7.7416  189.372   15.621  185.918   15.348  137.305   5.6883  136.052   5.6405 1.252609 8.010756 
1 1 1   10    6    3 o  235.769   6.9414  559.503   22.958  619.487   50.782  510.009   41.902  247.071   10.277  224.466   9.3336 22.60495 13.88272 
1 1 1   10    6    4 o  297.515   8.8227  904.291   37.071  942.370   77.197  869.111   71.319  303.402   12.722  291.628   12.228 11.77417 17.64548 
1 1 1   10    6    5 o  107.475   3.1614  115.763   4.7991  111.496   9.2478  120.366   9.9763  105.425   4.3860  109.525   4.5544 -4.099594 6.322875 
1 1 1   10    6    6 f  161.792   4.7667  261.405   10.768  233.497   19.224  296.942   24.479  152.174   6.3165  171.410   7.1405 -19.23643 9.533366 
1 1 1   10    6    7 o  118.778   3.6574  141.864   6.1336  154.399   12.740  130.226   11.828  123.836   5.1439  113.721   5.2005 10.11504 7.314722 
1 1 1   10    6    8 o   56.971   1.8583   30.297   1.3642   23.951   2.0798   42.396   3.9649   48.910   2.1261   65.032   3.0485 -16.12167 3.716660 
1 1 1   10    6    9 o   79.411   2.6771   62.460   2.8883   58.050   4.8658   68.900   7.1069   76.064   3.1985   82.758   4.2938 -6.693588 5.354133 
1 1 1   10    6   10 o   58.990   2.0845   31.887   1.5095   25.452   2.2021   45.911   4.7991   50.400   2.1846   67.580   3.5507 -17.17971 4.168928 
1 1 1   10    6   11 o   41.892   1.5214   16.636   0.8575   24.746   2.2522   11.650   1.3847   49.685   2.2664   34.099   2.0304 15.58612 3.042878 
1 1 1   10    6   12 o  106.900   3.3206  116.693   4.9212  127.251   9.1533  104.417   10.644  112.328   4.0743  101.472   5.2446 10.85663 6.641260 
1 1 1   10    6   13 o  110.796   3.5097  124.596   5.2385  123.447   8.8697  126.255   12.796  110.494   4.0137  111.098   5.7587 -0.6044922 7.019429 
1 1 1   10    6   14 o   42.031   1.4683   17.036   0.7914   15.131   1.2234   20.525   2.2411   38.862   1.5740   45.200   2.4790 -6.337391 2.936526 
1 1 1   10    6   15 o   67.174   2.1984   43.988   1.8890   39.749   2.9250   51.717   5.3329   62.891   2.3255   71.457   3.7315 -8.566730 4.396851 
1 1 1   10    6   16 o   44.411   1.6933   17.622   0.8295   14.542   1.1344   26.003   3.0863   38.087   1.4892   50.736   3.0416 -12.64835 3.386581 
1 1 1   10    6   17 o   16.434   1.4293   2.7042   0.3256   2.6192   0.5783   2.8138   0.7452   16.149   1.7906   16.719   2.2285 -0.5697918 2.858697 
1 1 1   10    6   18 o   18.974   1.2466   3.1973   0.2982   2.0186   0.4393   5.6888   0.9287   14.178   1.5493   23.771   1.9534 -9.593424 2.493187 
1 1 1   10    6   19 o   29.241   1.0974   8.6639   0.4438   9.2589   0.8119   7.9466   0.9787   30.376   1.3364   28.107   1.7411 2.268936 2.194853 
1 1 1   10    6   20 o   62.080   1.7047   38.704   1.4266   36.975   2.3912   41.262   3.5367   60.520   1.9756   63.640   2.7787 -3.120018 3.409420 
1 1 1   10    6   21 o   52.665   1.5286   28.160   1.1344   30.874   2.2689   25.447   2.2689   55.242   2.0536   50.089   2.2648 5.152802 3.057230 
1 1 1   10    6   22 o   17.190   1.6939   3.2079   0.3707   4.0150   0.6784   2.2355   0.8175   19.920   1.7029   14.460   2.9288 5.459244 3.387853 
1 1 1   10    6   23 o   35.450   1.0950   12.680   0.5458   11.945   1.0121   13.541   1.1845   34.360   1.4728   36.539   1.6208 -2.178841 2.189996 
1 1 1   10    6   24 o   11.534   2.7448   1.4008   0.5308   1.2901   1.0844   1.5070   1.0399   11.239   3.9186   11.829   3.8445 -0.5906210 5.489590 
1 1 1   10    6   25 o   13.806   2.7208   2.1131   0.5098   1.9964   0.7841   2.3300   1.4570   13.463   2.9906   14.149   4.5462 -0.6855326 5.441669 
1 1 1   10    6   26 o   14.417   3.2751   2.3690   0.9231   2.3690   0.9231  ?   ?    14.417   3.2751  ?   ?       ?      ? 
1 1 1   10    7  -25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7  -23 o   8.7784   2.6604   0.0617   0.5508  -0.3726   0.8897   0.7674   1.4458   6.8177   3.0769   10.739   4.3410 -3.921239 5.320851 
1 1 1   10    7  -22 o   18.989   1.6926   3.7049   0.4541   3.5034   0.8786   3.9204   0.9398   18.459   2.3800   19.520   2.4072 -1.061665 3.385143 
1 1 1   10    7  -21 o   52.981   1.7031   28.655   1.2232   28.300   2.0909   29.156   2.9473   52.782   1.9807   53.180   2.7711 -0.3979492 3.406178 
1 1 1   10    7  -20 o   44.930   1.3671   20.450   0.8621   21.254   1.6349   19.552   1.8240   45.901   1.7809   43.958   2.0747 1.943886 2.734225 
1 1 1   10    7  -19 o   42.758   1.3182   18.239   0.7865   23.222   1.7573   14.203   1.4236   47.994   1.8307   37.522   1.8970 10.47186 2.636308 
1 1 1   10    7  -18 o   49.216   1.4554   24.308   0.9931   23.434   1.7628   25.436   2.2744   48.251   1.8267   50.182   2.2662 -1.930954 2.910750 
1 1 1   10    7  -17 o   45.458   1.3568   20.948   0.8549   22.210   1.5682   19.435   1.8796   47.011   1.6679   43.906   2.1405 3.105072 2.713588 
1 1 1   10    7  -16 o   43.328   1.3497   18.849   0.8092   25.269   1.7628   13.402   1.4959   50.158   1.7573   36.499   2.0492 13.65841 2.699495 
1 1 1   10    7  -15 o   41.945   1.4019   17.855   0.8186   20.125   1.5682   15.376   1.7128   44.783   1.7509   39.106   2.1899 5.677017 2.803757 
1 1 1   10    7  -14 o   14.603   1.3824   2.0984   0.2786   1.8129   0.4782   2.4969   0.6673   13.442   1.7789   15.764   2.1165 -2.322387 2.764833 
1 1 1   10    7  -13 o   69.330   2.2960   47.532   2.1180   44.031   3.4533   53.085   5.4775   66.188   2.6087   72.473   3.7790 -6.284882 4.592010 
1 1 1   10    7  -12 o   31.893   1.2719   9.7321   0.5242   8.3803   0.8119   12.195   1.4792   28.926   1.4034   34.859   2.1217 -5.933048 2.543828 
1 1 1   10    7  -11 o   23.979   1.2032   5.9591   0.3865   8.2079   0.7785   3.7425   0.7674   28.634   1.3594   19.323   1.9857 9.310728 2.406478 
1 1 1   10    7  -10 o   84.612   2.6181   68.776   2.8940   58.251   4.5266   87.434   8.0244   76.153   2.9720   93.071   4.3109 -16.91850 5.236118 
1 1 1   10    7   -9 o   71.160   2.1484   49.755   2.1200   64.006   4.9881   39.221   3.6869   79.821   3.1246   62.499   2.9495 17.32182 4.296840 
1 1 1   10    7   -8 o   92.630   2.8525   82.890   3.4814   70.863   5.5109  103.522   9.4536   83.987   3.2808  101.274   4.6673 -17.28751 5.705049 
1 1 1   10    7   -7 o  166.596   4.9935  283.151   11.706  295.563   22.533  269.732   24.362  170.588   6.6045  162.604   7.4913 7.983765 9.986950 
1 1 1   10    7   -6 o  121.737   3.6804  147.729   6.1542  137.783   10.599  161.500   14.675  117.024   4.5286  126.450   5.8028 -9.425911 7.360769 
1 1 1   10    7   -5 o  206.531   6.4752  432.220   18.588  400.403   32.921  473.484   42.697  198.283   8.3015  214.779   9.9397 -16.49654 12.95035 
1 1 1   10    7   -4 f  165.302   5.1193  276.743   11.951  299.689   24.685  255.207   23.167  171.958   7.1776  158.647   7.3014 13.31064 10.23856 
1 1 1   10    7   -3 o  201.707   6.2597  415.242   17.841  433.729   35.612  396.683   35.751  206.307   8.6309  197.108   9.0689 9.199036 12.51949 
1 1 1   10    7   -2 o   39.526   1.2790   14.713   0.6705   11.216   1.0566   20.787   1.8351   33.481   1.5779   45.570   2.0135 -12.08939 2.558095 
1 1 1   10    7   -1 o  120.054   3.5211  144.561   5.9599  136.404   11.255  153.743   12.668  116.483   4.8313  123.625   5.1235 -7.141319 7.042118 
1 1 1   10    7    0 o   61.042   1.8296   36.016   1.5172   29.490   2.5024   46.067   3.8537   54.272   2.3054   67.812   2.8415 -13.53934 3.659108 
1 1 1   10    7    1 o  154.216   4.5356  239.916   9.8854  246.610   20.331  233.581   19.241  156.288   6.5042  152.144   6.3232 4.144882 9.071288 
1 1 1   10    7    2 o  103.383   3.0454  106.317   4.4024   95.398   7.9076  120.032   9.9318   97.479   4.0561  109.288   4.5439 -11.80920 6.090852 
1 1 1   10    7    3 o   31.694   1.0575   10.040   0.4734   9.6816   0.9120   10.427   0.9843   31.107   1.4659   32.281   1.5246 -1.174189 2.114989 
1 1 1   10    7    4 f   43.569   1.3601   17.944   0.7875   24.918   2.1410   13.886   1.2456   49.888   2.1457   37.250   1.6720 12.63855 2.720272 
1 1 1   10    7    5 o  247.468   7.7671  632.434   27.159  664.402   54.491  600.668   54.147  253.881   10.732  241.055   11.231 12.82660 15.53413 
1 1 1   10    7    6 o   86.489   2.5550   75.088   3.1249   75.973   6.3172   74.222   6.1837   86.992   3.6309   85.986   3.5958 1.005470 5.110097 
1 1 1   10    7    7 o   77.200   2.4579   56.358   2.4758   45.310   3.8370   76.452   6.9790   67.215   2.8543   87.186   4.0023 -19.97132 4.915873 
1 1 1   10    7    8 o   94.648   3.2454   84.719   3.8960   70.145   5.8835  113.287   11.533   83.531   3.5217  105.765   5.4524 -22.23345 6.490824 
1 1 1   10    7    9 o   88.650   2.9156   78.429   3.6172   96.582   8.0355   63.567   6.5786   97.890   4.1044   79.410   4.1422 18.48016 5.831260 
1 1 1   10    7   10 o   27.988   1.1914   7.9343   0.4641   9.2478   0.9064   6.5563   0.9509   30.393   1.4912   25.583   1.8585 4.810125 2.382769 
1 1 1   10    7   11 o   21.515   1.4417   4.8301   0.3606   9.1088   0.8564   1.7183   0.6228   30.163   1.4196   12.867   2.5097 17.29566 2.883376 
1 1 1   10    7   12 o   28.565   1.1690   8.3188   0.4607   9.8261   0.8842   6.6787   0.9620   31.322   1.4115   25.808   1.8639 5.514387 2.337995 
1 1 1   10    7   13 o   13.936   1.2919   1.7858   0.2351   1.2067   0.3615   2.8639   0.6729   10.974   1.6469   16.898   1.9910 -5.923977 2.583858 
1 1 1   10    7   14 f   42.989   1.5168   18.591   0.8981   18.729   1.5904   18.412   2.0631   43.200   1.8408   42.778   2.4114 0.4216805 3.033679 
1 1 1   10    7   15 o   34.856   1.2865   11.105   0.5427   8.9531   0.7841   15.943   1.7628   29.893   1.3115   39.819   2.2135 -9.926123 2.572903 
1 1 1   10    7   16 o   18.653   1.1815   3.1871   0.2836   2.2800   0.4282   4.9659   0.8397   15.078   1.4199   22.228   1.8889 -7.149822 2.363044 
1 1 1   10    7   17 o   46.107   1.3286   21.137   0.8257   19.997   1.3791   22.839   2.0575   44.623   1.5453   47.591   2.1617 -2.968254 2.657230 
1 1 1   10    7   18 o   22.512   1.1281   5.1185   0.3406   5.2328   0.5783   4.9548   0.8286   22.840   1.2661   22.184   1.8675 0.6558933 2.256256 
1 1 1   10    7   19 f   24.078   1.0876   5.7267   0.3567   5.1939   0.6006   6.5063   0.8786   22.742   1.3204   25.415   1.7286 -2.673153 2.175188 
1 1 1   10    7   20 o   33.290   1.3161   11.070   0.6134   9.1422   1.1122   13.441   1.3680   30.095   1.8478   36.485   1.8747 -6.390574 2.632298 
1 1 1   10    7   21 o   15.162   1.4442   2.2526   0.2959   1.8573   0.4838   2.8750   0.7618   13.542   1.7863   16.782   2.2698 -3.240826 2.888399 
1 1 1   10    7   22 o   11.605   2.1859   1.3097   0.3501   0.6951   0.5450   2.4134   0.9787   8.3593   2.7831   14.850   3.3716 -6.490779 4.371865 
1 1 1   10    7   23 f   30.338   1.2803   9.0911   0.5343   6.9289   0.9064   12.195   1.3013   26.100   1.7364   34.575   1.8818 -8.475237 2.560515 
1 1 1   10    7   24 o   15.795   1.8322   2.2959   0.3552   1.3068   0.5172   4.4654   1.1344   11.005   2.4155   20.585   2.7555 -9.579997 3.664337 
1 1 1   10    7   25 o   14.937   2.3340   2.8907   0.4786   3.9483   0.7062   0.6673   1.4848   19.580   1.8035   10.295   4.3055 9.285015 4.667960 
1 1 1   10    8  -25 o   14.556   4.8937   2.8528   1.6850   2.8528   1.6850  ?   ?    14.556   4.8937  ?   ?       ?      ? 
1 1 1   10    8  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8  -23 o   10.606   4.8228  -0.5394   2.2411  -0.5394   2.2411  ?   ?    10.606   4.8228  ?   ?       ?      ? 
1 1 1   10    8  -22 f   11.266   2.6445   1.2386   0.5235   1.7684   0.8397   0.3615   1.3902   12.681   3.2851   9.8506   4.1452 2.830860 5.289083 
1 1 1   10    8  -21 o   20.890   1.4704   4.4231   0.4266   4.1540   0.7563   4.7713   0.9787   20.208   1.8713   21.571   2.2686 -1.363642 2.940753 
1 1 1   10    8  -20 o   6.4918   2.0863  -0.4698   0.4171  -0.2224   0.7396  -0.7897   0.9565   6.4619   2.8657   6.5218   3.0328 -0.5994749E-01 4.172503 
1 1 1   10    8  -19 o   23.122   1.1296   5.1987   0.3531   4.3431   0.5783   6.5396   0.9064   20.784   1.3913   25.460   1.7801 -4.676395 2.259293 
1 1 1   10    8  -18 o   20.807   1.2594   4.3004   0.3460   4.0762   0.5617   4.6601   0.9009   20.142   1.3942   21.473   2.0977 -1.330807 2.518766 
1 1 1   10    8  -17 o  102.687   2.6558  108.631   3.6857  109.005   6.3061  108.104   8.8697  103.403   3.0493  101.971   4.3491 1.431313 5.311567 
1 1 1   10    8  -16 o   16.676   1.2801   2.3297   0.2551   1.1177   0.3615   5.2384   0.8675   10.543   1.7142   22.810   1.9016 -12.26649 2.560213 
1 1 1   10    8  -15 o   43.855   1.4441   19.342   0.8802   19.146   1.5849   19.586   1.9797   43.638   1.8159   44.073   2.2459 -0.4347992 2.888205 
1 1 1   10    8  -14 o   47.317   1.5632   22.378   1.0027   21.676   1.7016   23.384   2.4412   46.464   1.8311   48.170   2.5340 -1.706150 3.126366 
1 1 1   10    8  -13 o   20.781   1.1188   3.8007   0.2857   2.6359   0.4115   6.4451   0.9342   16.221   1.2684   25.340   1.8434 -9.119165 2.237620 
1 1 1   10    8  -12 o   68.946   2.2728   47.881   2.1369   47.301   3.6869   48.680   5.0827   68.548   2.6893   69.344   3.6648 -0.7959671 4.545668 
1 1 1   10    8  -11 o   45.016   1.5298   20.479   0.9634   23.968   1.9296   17.000   1.9241   48.886   1.9736   41.147   2.3381 7.738766 3.059683 
1 1 1   10    8  -10 f  104.554   3.1969  109.696   4.5740  101.887   7.8131  120.722   11.033  100.338   3.8934  108.770   5.0716 -8.432060 6.393748 
1 1 1   10    8   -9 o   60.734   1.8776   36.752   1.5724   34.867   2.7415   39.288   3.6869   58.952   2.3252   62.515   2.9488 -3.563770 3.755269 
1 1 1   10    8   -8 o   10.416   1.3340   1.0903   0.1870   0.9898   0.3225   1.2290   0.4449   9.9424   1.6220   10.889   2.1183 -0.9469080 2.667985 
1 1 1   10    8   -7 o  106.517   3.2203  113.974   4.7543  109.222   8.4192  120.138   10.922  104.094   4.0441  108.940   5.0127 -4.846291 6.440606 
1 1 1   10    8   -6 o   76.271   2.4388   55.699   2.4541   45.989   3.8704   72.526   6.7065   67.687   2.8591   84.855   3.9517 -17.16811 4.877538 
1 1 1   10    8   -5 o   80.310   2.5049   61.317   2.6890   86.411   7.2125   46.400   4.2875   92.650   3.8923   67.970   3.1540 24.68046 5.009774 
1 1 1   10    8   -4 o  371.990   13.558  1588.92   71.284  1548.12  138.973  1631.89  146.352  367.793   18.893  376.188   19.452 -8.395569 27.11679 
1 1 1   10    8   -3 o  105.188   3.1246  108.374   4.4997   90.793   7.5573  134.246   11.122   95.008   3.9772  115.369   4.8201 -20.36184 6.249120 
1 1 1   10    8   -2 o  128.443   3.7867  166.542   6.8752  162.696   13.441  170.570   14.075  126.940   5.2941  129.947   5.4156 -3.006699 7.573381 
1 1 1   10    8   -1 o  121.515   3.6065  142.228   5.8745  188.471   15.532  114.099   9.4480  136.557   5.6869  106.472   4.4369 30.08582 7.212909 
1 1 1   10    8    0 o   69.968   2.0896   48.188   2.0241   57.283   4.7935   41.540   3.5034   75.562   3.1719   64.374   2.7211 11.18789 4.179167 
1 1 1   10    8    1 o  121.954   3.5943  149.996   6.1989  150.451   12.445  149.544   12.351  122.136   5.0949  121.772   5.0713 0.3636932 7.188561 
1 1 1   10    8    2 o   47.469   1.4553   22.344   0.9667   25.436   2.1743   19.869   1.7406   50.393   2.1573   44.546   1.9537 5.847801 2.910512 
1 1 1   10    8    3 o  103.472   3.0620  107.803   4.4805  108.716   9.0254  106.903   8.8975  103.905   4.3431  103.039   4.3175 0.8657608 6.124018 
1 1 1   10    8    4 o   65.607   1.9817   40.125   1.6912   58.000   4.8491   30.552   2.5970   76.002   3.1901   55.212   2.3518 20.78981 3.963332 
1 1 1   10    8    5 o  203.360   6.1096  423.071   17.372  379.861   31.213  477.305   39.177  192.137   8.1227  214.583   9.1285 -22.44588 12.21918 
1 1 1   10    8    6 f   62.200   1.8744   38.811   1.6486   39.527   3.3310   38.109   3.2643   62.768   2.6534   61.632   2.6482 1.135788 3.748793 
1 1 1   10    8    7 o   90.213   2.8748   76.445   3.3334   60.659   5.0716  106.720   9.7260   77.681   3.2643  102.744   4.7332 -25.06239 5.749664 
1 1 1   10    8    8 o   55.933   1.8757   30.098   1.4143   24.240   2.2967   39.488   3.6813   49.165   2.3357   62.701   2.9356 -13.53544 3.751434 
1 1 1   10    8    9 o   38.204   1.4221   14.238   0.7240   12.735   1.1734   16.661   1.8907   35.656   1.6454   40.751   2.3198 -5.094673 2.844104 
1 1 1   10    8   10 o  110.782   3.6914  120.442   5.2608  106.175   8.1579  146.352   14.814  102.399   3.9834  119.165   6.2159 -16.76576 7.382715 
1 1 1   10    8   11 o  108.821   3.5351  120.971   5.3070  123.475   9.4869  117.791   12.045  110.362   4.2981  107.280   5.6138 3.082588 7.070241 
1 1 1   10    8   12 o   27.415   1.2322   6.7081   0.4104   5.0326   0.5895   10.549   1.3513   22.416   1.3148   32.415   2.0844 -9.998894 2.464453 
1 1 1   10    8   13 o   35.680   1.2409   12.779   0.6001   12.807   1.0288   12.740   1.4403   35.746   1.4390   35.614   2.0221 0.1323128 2.481825 
1 1 1   10    8   14 o   49.250   1.6114   23.553   1.0163   21.187   1.5737   27.866   2.8694   45.948   1.7125   52.552   2.7301 -6.603733 3.222759 
1 1 1   10    8   15 o   49.833   1.5713   23.422   0.9660   19.880   1.4292   30.808   2.9807   44.493   1.6061   55.174   2.7011 -10.68108 3.142539 
1 1 1   10    8   16 o   9.2032   1.8605   0.8588   0.2382   0.8842   0.3670   0.8119   0.6784   9.1864   2.0502   9.2200   3.1052 -0.3361034E-01 3.720995 
1 1 1   10    8   17 o   41.623   1.2698   17.198   0.7089   16.177   1.1734   18.757   1.7906   40.131   1.4619   43.115   2.0766 -2.984421 2.539553 
1 1 1   10    8   18 o   21.305   1.1982   4.0777   0.3250   2.6081   0.4838   7.0846   0.9898   16.106   1.5020   26.505   1.8673 -10.39957 2.396374 
1 1 1   10    8   19 o   37.243   1.1954   13.660   0.5955   12.367   0.9732   15.698   1.5348   35.073   1.3873   39.413   1.9471 -4.339962 2.390767 
1 1 1   10    8   20 o   20.809   1.3941   4.5149   0.3934   5.9335   0.7841   3.0863   0.7897   24.231   1.6180   17.387   2.2708 6.843414 2.788242 
1 1 1   10    8   21 o   27.711   1.1198   7.7685   0.4356   7.6963   0.8119   7.8520   0.9398   27.595   1.4711   27.827   1.6887 -0.2311440 2.239555 
1 1 1   10    8   22 o   20.421   1.5615   4.3876   0.3992   4.6823   0.6395   3.8982   1.0621   21.505   1.4869   19.337   2.7464 2.167999 3.123046 
1 1 1   10    8   23 o   30.840   1.6657   9.5909   0.6826   8.4582   1.1011   11.439   1.7962   28.712   1.9174   32.967   2.7242 -4.255316 3.331303 
1 1 1   10    8   24 o   30.609   1.4974   9.9418   0.6049   10.666   1.0288   8.9086   1.4681   32.262   1.5944   28.956   2.5350 3.306044 2.994712 
1 1 1   10    8   25 o   9.1650   2.4280   0.8141   0.3874   0.7785   0.5839   0.8842   1.1511   8.5258   2.8808   9.8041   3.9091 -1.278288 4.855929 
1 1 1   10    9  -24 o   10.290   2.7160   1.1956   0.5672   1.1956   0.5672  ?   ?    10.290   2.7160  ?   ?       ?      ? 
1 1 1   10    9  -23 o   13.539   2.5724   2.0418   0.4393   2.0242   0.6173   2.0853   1.5237   13.893   2.2214   13.184   4.6404 0.7093878 5.144719 
1 1 1   10    9  -22 o   40.426   2.4562   17.737   1.4041   18.101   2.8249   17.378   2.7916   40.852   3.4575   39.999   3.4895 0.8531303 4.912364 
1 1 1   10    9  -21 o   9.6791   2.3315   0.7956   0.4102   1.2901   0.6117  -0.2113   1.2456   10.913   2.7912   8.4449   3.7353 2.468408 4.663023 
1 1 1   10    9  -20 o   17.461   1.4649   3.1730   0.3471   3.5201   0.6228   2.7360   0.7841   18.626   1.6719   16.296   2.4058 2.330389 2.929744 
1 1 1   10    9  -19 o   32.046   1.2270   10.428   0.5479   13.118   1.1511   7.9855   1.0455   36.031   1.5974   28.060   1.8629 7.971397 2.453968 
1 1 1   10    9  -18 o   7.9401   1.9089   0.5699   0.2434   0.6729   0.3670   0.3670   0.7229   8.0221   2.2157   7.8580   3.1089 0.1641498 3.817714 
1 1 1   10    9  -17 o   25.319   1.1558   5.7239   0.3632   4.0261   0.5283   9.4591   1.1622   20.021   1.3193   30.617   1.8980 -10.59564 2.311513 
1 1 1   10    9  -16 o   27.299   1.1172   7.4818   0.4202   7.3738   0.7396   7.6240   0.9732   27.092   1.3650   27.505   1.7691 -0.4128914 2.234441 
1 1 1   10    9  -15 o   34.386   1.2081   11.846   0.5809   11.378   1.0566   12.418   1.2901   33.650   1.5700   35.123   1.8366 -1.473026 2.416185 
1 1 1   10    9  -14 f   38.444   1.3083   14.352   0.6601   12.640   1.0455   17.283   1.7906   35.485   1.4731   41.403   2.1624 -5.917973 2.616508 
1 1 1   10    9  -13 o   33.327   1.2838   10.705   0.5647   9.1255   0.8953   13.402   1.5293   30.161   1.4842   36.493   2.0953 -6.332632 2.567699 
1 1 1   10    9  -12 o   42.407   1.4701   16.592   0.7624   13.507   1.1122   23.317   2.4246   36.703   1.5151   48.110   2.5198 -11.40628 2.940247 
1 1 1   10    9  -11 o   37.605   1.3322   14.261   0.6876   14.670   1.2178   13.730   1.5793   38.248   1.5920   36.962   2.1364 1.286194 2.664332 
1 1 1   10    9  -10 o   60.405   1.8846   36.610   1.5790   35.668   2.8138   37.814   3.5979   59.566   2.3619   61.244   2.9373 -1.678505 3.769193 
1 1 1   10    9   -9 o   91.090   2.7821   82.212   3.4358   73.988   5.7277   94.541   8.5861   85.659   3.3434   96.520   4.4478 -10.86168 5.564248 
1 1 1   10    9   -8 o   62.419   1.9153   39.279   1.6848   42.547   3.3421   35.957   3.3977   65.061   2.5684   59.777   2.8420 5.284428 3.830650 
1 1 1   10    9   -7 o   53.667   1.7222   28.883   1.2980   28.227   2.4134   29.645   2.8083   53.024   2.2758   54.309   2.5855 -1.284447 3.444379 
1 1 1   10    9   -6 o   77.138   2.4195   59.935   2.6367   64.051   5.3552   55.943   5.1939   79.757   3.3572   74.519   3.4850 5.238548 4.838968 
1 1 1   10    9   -5 o  128.030   4.0090  166.186   7.1945  159.815   13.218  173.795   15.787  125.494   5.2665  130.566   6.0458 -5.071976 8.017950 
1 1 1   10    9   -4 o   68.505   2.0613   47.027   1.9920   49.843   4.2096   44.498   3.7814   70.439   2.9881   66.570   2.8402 3.868645 4.122560 
1 1 1   10    9   -3 o  208.578   6.3106  450.359   18.518  488.571   40.116  417.597   34.394  216.447   9.2670  200.708   8.5682 15.73868 12.62111 
1 1 1   10    9   -2 o  167.630   4.9977  286.237   11.767  313.869   25.797  263.059   21.638  174.847   7.3770  160.413   6.7443 14.43433 9.995337 
1 1 1   10    9   -1 o   64.716   1.9401   41.888   1.7687   39.160   3.3143   45.010   3.7925   62.472   2.6527   66.960   2.8320 -4.488041 3.880284 
1 1 1   10    9    0 o  168.777   5.0373  289.220   11.895  324.964   26.731  260.562   21.432  177.860   7.5147  159.694   6.7103 18.16652 10.07464 
1 1 1   10    9    1 o   96.234   2.8593   92.185   3.8357  105.991   8.7974   81.512   6.8010  102.496   4.2916   89.973   3.7795 12.52254 5.718566 
1 1 1   10    9    2 o   56.017   1.7097   30.073   1.2877   23.973   2.0798   39.989   3.3810   48.908   2.1262   63.126   2.6780 -14.21746 3.419441 
1 1 1   10    9    3 o  250.542   7.7188  657.958   26.989  587.050   48.135  748.461   61.437  236.251   10.187  264.834   11.599 -28.58354 15.43770 
1 1 1   10    9    4 o  127.571   3.7808  164.198   6.7772  150.896   12.484  179.996   14.825  122.028   5.1153  133.114   5.5687 -11.08595 7.561560 
1 1 1   10    9    5 o   86.327   2.6883   75.032   3.2779   69.511   6.3617   80.900   6.7621   83.050   3.8301   89.605   3.7733 -6.555717 5.376507 
1 1 1   10    9    6 o   94.561   2.8127   90.199   3.7570   87.184   7.2514   93.440   7.7964   92.941   3.9011   96.182   4.0529 -3.241585 5.625386 
1 1 1   10    9    7 o   15.775   1.5167   2.5820   0.2889   0.7118   0.4838   5.3552   0.7174   8.4291   2.6067   23.120   1.5514 -14.69090 3.033400 
1 1 1   10    9    8 o   36.691   1.2868   13.136   0.6516   17.484   1.5626   10.026   1.1177   41.757   1.8711   31.626   1.7671 10.13051 2.573669 
1 1 1   10    9    9 o   75.723   2.6706   52.024   2.4188   40.856   3.4533   78.136   8.0745   63.744   2.7088   87.702   4.6033 -23.95819 5.341165 
1 1 1   10    9   10 o   90.757   2.9779   82.998   3.6523   79.466   6.1504   88.163   8.9920   88.641   3.4693   92.873   4.8410 -4.231773 5.955783 
1 1 1   10    9   11 o   26.979   1.2032   7.2415   0.4427   6.9233   0.7563   7.6908   1.0677   26.283   1.4388   27.676   1.9289 -1.393522 2.406392 
1 1 1   10    9   12 o   31.552   1.2343   9.4391   0.5007   7.8965   0.7674   12.334   1.4403   28.070   1.3669   35.034   2.0556 -6.963549 2.468578 
1 1 1   10    9   13 o   77.440   2.2934   60.948   2.4424   61.409   4.3153   60.347   5.6277   77.935   2.7685   76.945   3.6569 0.9895401 4.586708 
1 1 1   10    9   14 o   49.729   1.5563   24.412   1.0094   22.716   1.6071   27.276   2.7137   47.542   1.6902   51.915   2.6136 -4.372898 3.112524 
1 1 1   10    9   15 o   52.324   1.4261   27.815   1.0231   29.234   1.8240   26.003   2.3300   53.917   1.6915   50.731   2.2964 3.185810 2.852129 
1 1 1   10    9   16 o   47.978   1.4557   20.727   0.8381   15.876   1.1956   32.098   2.8027   39.734   1.5045   56.223   2.4925 -16.48930 2.911361 
1 1 1   10    9   17 o   43.359   1.2798   18.105   0.7115   15.749   1.0955   22.472   2.0297   39.589   1.3836   47.129   2.1534 -7.540527 2.559551 
1 1 1   10    9   18 o   24.640   1.2101   6.2940   0.4017   7.3293   0.7285   5.0215   0.8953   27.001   1.3490   22.278   2.0094 4.723150 2.420216 
1 1 1   10    9   19 o   15.709   1.9667   3.0144   0.3739   4.2374   0.6284   1.2178   0.9231   20.487   1.5336   10.931   3.6222 9.555840 3.933470 
1 1 1   10    9   20 o   8.1240   2.4348   0.1505   0.4617  -0.1446   1.2290   0.3281   0.7396   8.5234   3.7454   7.7247   3.1121 0.7986946 4.869628 
1 1 1   10    9   21 o   28.392   1.5137   8.2947   0.6047   7.3404   1.2067   9.2534   1.2123   26.709   2.2590   30.075   2.0155 -3.365473 3.027390 
1 1 1   10    9   22 o   24.057   2.6787   6.4892   0.8339   6.0836   2.0019   6.7788   1.4292   22.782   4.5548   25.333   2.8208 -2.551126 5.357482 
1 1 1   10    9   23 o   27.502   1.6976   8.1777   0.5905   8.7918   0.9620   7.2014   1.5293   29.264   1.6437   25.739   2.9707 3.524651 3.395104 
1 1 1   10    9   24 o   10.237   2.5617   1.1558   0.4674   1.3124   0.8453   0.9620   1.0455   10.657   3.4661   9.8169   3.7731 0.8402052 5.123436 
1 1 1   10   10    0 o  135.288   5.8003  178.517   10.460  240.571   28.088  141.698   16.666  152.657   9.1998  117.918   7.0668 34.73894 11.60065 
1 1 1   10   10    1 o  120.110   3.5754  146.180   6.0278  161.105   13.279  133.773   11.038  125.580   5.2872  114.640   4.8144 10.94027 7.150757 
1 1 1   10   10    2 o  103.849   3.0913  109.413   4.5373  106.514   8.8419  112.470   9.3201  102.456   4.3149  105.242   4.4280 -2.785080 6.182681 
1 1 1   10   10    3 o   27.539   1.0158   7.5342   0.3927   6.6231   0.7174   8.6361   0.8675   25.715   1.3948   29.362   1.4773 -3.646387 2.031694 
1 1 1   10   10    4 o  138.594   4.1644  196.435   8.1228  212.271   17.545  182.782   15.126  143.638   6.1073  133.550   5.6629 10.08737 8.328720 
1 1 1   10   10    5 o   10.584   1.1505   1.0781   0.1607   1.6627   0.4171   0.7118   0.2614   12.882   1.6188   8.2858   1.6354 4.596190 2.301087 
1 1 1   10   10    6 o   43.018   1.4575   17.553   0.8262   14.052   1.2957   23.712   2.2800   37.444   1.7302   48.593   2.3460 -11.14894 2.915007 
1 1 1   10   10    7 o   77.212   2.4337   60.310   2.6522   61.854   5.1717   58.684   5.4441   78.259   3.3042   76.164   3.5740 2.095276 4.867323 
1 1 1   10   10    8 o   97.766   2.9644   94.180   3.9005   80.116   6.3617  116.468   10.082   88.894   3.5783  106.638   4.7272 -17.74435 5.928767 
1 1 1   10   10    9 f   27.247   1.0597   7.4564   0.4027   7.5907   0.7396   7.2959   0.8842   27.524   1.3436   26.971   1.6391 0.5526886 2.119419 
1 1 1   10   10   10 o   26.483   1.1785   7.1678   0.4248   9.8261   0.8842   4.7101   0.8175   31.309   1.4120   21.657   1.8873 9.652706 2.357061 
1 1 1   10   10   11 o   45.073   1.4789   19.937   0.8744   18.240   1.3958   22.783   2.3411   42.625   1.6373   47.522   2.4632 -4.896870 2.957755 
1 1 1   10   10   12 o   63.209   1.9377   40.521   1.7241   46.267   3.5423   35.073   3.3588   67.614   2.6195   58.803   2.8560 8.810993 3.875354 
1 1 1   10   10   13 o   52.780   1.4637   28.327   1.0778   31.325   2.0575   25.030   2.2633   55.783   1.8443   49.778   2.2734 6.004711 2.927387 
1 1 1   10   10   14 o   43.811   1.2858   19.264   0.7707   18.890   1.3346   19.775   1.8240   43.354   1.5392   44.268   2.0601 -0.9148369 2.571656 
1 1 1   10   10   15 o   69.515   1.8406   49.138   1.7240   49.225   2.9306   49.014   4.1874   69.787   2.0997   69.244   3.0236 0.5435562 3.681178 
1 1 1   10   10   16 f   15.272   1.4475   2.2033   0.2864   1.7350   0.4393   3.0807   0.8230   13.122   1.6739   17.421   2.3621 -4.299006 2.895048 
1 1 1   10   10   17 o   25.999   1.1599   6.9873   0.4047   7.8743   0.7174   5.8390   0.9287   27.984   1.2817   24.013   1.9337 3.970484 2.319885 
1 1 1   10   10   18 o   41.563   1.1110   17.341   0.6219   16.850   1.0455   18.062   1.5348   40.912   1.2777   42.215   1.8179 -1.303020 2.221957 
1 1 1   10   10   19 o   12.996   1.9255   1.8937   0.3375   2.4023   0.5895   1.2123   0.7897   15.338   1.9216   10.654   3.3373 4.683189 3.851034 
1 1 1   10   10   20 o   14.663   2.6727   2.4821   0.4663   2.8750   0.6173   1.2679   1.9074   16.791   1.8381   12.535   5.0194 4.255595 5.345376 
1 1 1   10   10   21 o   16.927   2.6718   2.8645   0.4548   2.4690   0.6006   4.0984   1.8740   15.508   1.9363   18.345   4.9803 -2.836830 5.343503 
1 1 1   10   10   22 o   9.9522   2.8661   0.7434   0.4862   0.7174   0.6451   0.8230   1.9741   8.5013   3.0166   11.403   4.8744 -2.901976 5.732278 
1 1 1   10   10   23 o   7.9667   3.1469   0.5116   0.7396   0.5116   0.7396  ?   ?    7.9667   3.1469  ?   ?       ?      ? 
1 1 1   11    0  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0  -27 o   6.9428   4.3816   0.3893   1.2623   0.3893   1.2623   0.3893   1.2623   6.9428   4.3816   6.9428   4.3816 -0.000000 0.000000 
1 1 1   11    0  -26 o   6.3987   3.4635   0.6117   0.6117   0.6117   0.6117   0.6117   0.6117   6.3987   3.4635   6.3987   3.4635 -0.000000 0.000000 
1 1 1   11    0  -25 o   11.384   2.9447   1.5459   0.5783   1.5459   0.5783   1.5459   0.5783   11.384   2.9447   11.384   2.9447 -0.000000 0.000000 
1 1 1   11    0  -24 o   17.739   1.9867   3.2809   0.6896   3.2809   0.6896   3.2809   0.6896   17.739   1.9867   17.739   1.9867 -0.000000 0.000000 
1 1 1   11    0  -23 o   6.3054   3.3091   0.5895   0.5450   0.5895   0.5450   0.5895   0.5450   6.3054   3.3091   6.3054   3.3091 -0.000000 0.000000 
1 1 1   11    0  -22 o   5.9440   3.2183   0.5116   0.5283   0.5116   0.5283   0.5116   0.5283   5.9440   3.2183   5.9440   3.2183 -0.000000 0.000000 
1 1 1   11    0  -21 o   38.241   1.7456   14.753   1.3291   14.753   1.3291   14.753   1.3291   38.241   1.7456   38.241   1.7456 -0.000000 0.000000 
1 1 1   11    0  -20 f   83.082   3.3721   69.828   5.5832   69.828   5.5832   69.828   5.5832   83.082   3.3721   83.082   3.3721 -0.000000 0.000000 
1 1 1   11    0  -19 o   31.412   1.6741   9.9652   1.0455   9.9652   1.0455   9.9652   1.0455   31.412   1.6741   31.412   1.6741 -0.000000 0.000000 
1 1 1   11    0  -18 o   22.918   1.5927   5.3329   0.7229   5.3329   0.7229   5.3329   0.7229   22.918   1.5927   22.918   1.5927 -0.000000 0.000000 
1 1 1   11    0  -17 f  115.976   5.3515  136.532   12.356  136.532   12.356  136.532   12.356  115.976   5.3515  115.976   5.3515 -0.000000 0.000000 
1 1 1   11    0  -16 o   17.944   1.6533   3.3032   0.5839   3.3032   0.5839   3.3032   0.5839   17.944   1.6533   17.944   1.6533 -0.000000 0.000000 
1 1 1   11    0  -15 o   87.920   4.1051   78.070   7.1847   78.070   7.1847   78.070   7.1847   87.920   4.1051   87.920   4.1051 -0.000000 0.000000 
1 1 1   11    0  -14 o   27.839   1.7112   7.8409   0.9454   7.8409   0.9454   7.8409   0.9454   27.839   1.7112   27.839   1.7112 -0.000000 0.000000 
1 1 1   11    0  -13 f   62.020   2.9508   38.765   3.6424   38.765   3.6424   38.765   3.6424   62.020   2.9508   62.020   2.9508 -0.000000 0.000000 
1 1 1   11    0  -12 o   81.490   3.4700   66.826   5.6332   66.826   5.6332   66.826   5.6332   81.490   3.4700   81.490   3.4700 -0.000000 0.000000 
1 1 1   11    0  -11 o   20.028   1.4021   4.0706   0.5561   4.0706   0.5561   4.0706   0.5561   20.028   1.4021   20.028   1.4021 -0.000000 0.000000 
1 1 1   11    0  -10 o  313.785   13.122  1000.48   82.040  1000.48   82.040  1000.48   82.040  313.785   13.122  313.785   13.122 -0.000000 0.000000 
1 1 1   11    0   -9 o   60.844   2.6661   37.247   3.2309   37.247   3.2309   37.247   3.2309   60.844   2.6661   60.844   2.6661 -0.000000 0.000000 
1 1 1   11    0   -8 o   28.058   1.5661   7.9466   0.8731   7.9466   0.8731   7.9466   0.8731   28.058   1.5661   28.058   1.5661 -0.000000 0.000000 
1 1 1   11    0   -7 f  192.225   8.0029  372.348   30.652  372.348   30.652  372.348   30.652  192.225   8.0029  192.225   8.0029 -0.000000 0.000000 
1 1 1   11    0   -6 o  370.374   15.451  1389.87  114.021  1389.87  114.021  1389.87  114.021  370.374   15.451  370.374   15.451 -0.000000 0.000000 
1 1 1   11    0   -5 o  470.304   28.390  2289.56  265.022  2289.56  265.022  2289.56  265.022  470.304   28.390  470.304   28.390 -0.000000 0.000000 
1 1 1   11    0   -4 o  338.188   14.063  1156.19   94.764  1156.19   94.764  1156.19   94.764  338.188   14.063  338.188   14.063 -0.000000 0.000000 
1 1 1   11    0   -3 o  170.483   7.0901  292.571   24.084  292.571   24.084  292.571   24.084  170.483   7.0901  170.483   7.0901 -0.000000 0.000000 
1 1 1   11    0   -2 o  292.011   13.318  862.371   77.430  862.371   77.430  862.371   77.430  292.011   13.318  292.011   13.318 -0.000000 0.000000 
1 1 1   11    0   -1 o  165.295   7.5290  275.371   24.779  275.371   24.779  275.371   24.779  165.295   7.5290  165.295   7.5290 -0.000000 0.000000 
1 1 1   11    0    0 o  185.629   7.7022  346.951   28.489  346.951   28.489  346.951   28.489  185.629   7.7022  185.629   7.7022 -0.000000 0.000000 
1 1 1   11    0    1 o   53.807   2.3192   29.117   2.4857   29.117   2.4857   29.117   2.4857   53.807   2.3192   53.807   2.3192 -0.000000 0.000000 
1 1 1   11    0    2 o  217.843   9.0487  478.128   39.277  478.128   39.277  478.128   39.277  217.843   9.0487  217.843   9.0487 -0.000000 0.000000 
1 1 1   11    0    3 o  492.496   37.313  2562.66  363.345  2562.66  363.345  2562.66  363.345  492.496   37.313  492.496   37.313 -0.000000 0.000000 
1 1 1   11    0    4 o   82.509   3.5151   68.472   5.7778   68.472   5.7778   68.472   5.7778   82.509   3.5151   82.509   3.5151 -0.000000 0.000000 
1 1 1   11    0    5 o  323.742   14.782  1061.56   95.281  1061.56   95.281  1061.56   95.281  323.742   14.782  323.742   14.782 -0.000000 0.000000 
1 1 1   11    0    6 o  121.672   5.5967  149.133   13.558  149.133   13.558  149.133   13.558  121.672   5.5967  121.672   5.5967 -0.000000 0.000000 
1 1 1   11    0    7 o  509.785   62.376  3092.50  620.243  3092.50  620.243  3092.50  620.243  509.785   62.376  509.785   62.376 -0.000000 0.000000 
1 1 1   11    0    8 o   17.002   1.3749   2.9473   0.4616   2.9473   0.4616   2.9473   0.4616   17.002   1.3749   17.002   1.3749 -0.000000 0.000000 
1 1 1   11    0    9 o  172.325   7.1910  299.316   24.690  299.316   24.690  299.316   24.690  172.325   7.1910  172.325   7.1910 -0.000000 0.000000 
1 1 1   11    0   10 o   83.618   3.8953   70.440   6.4840   70.440   6.4840   70.440   6.4840   83.618   3.8953   83.618   3.8953 -0.000000 0.000000 
1 1 1   11    0   11 o   36.484   1.7152   13.402   1.2456   13.402   1.2456   13.402   1.2456   36.484   1.7152   36.484   1.7152 -0.000000 0.000000 
1 1 1   11    0   12 o  106.184   4.9033  113.671   10.366  113.671   10.366  113.671   10.366  106.184   4.9033  106.184   4.9033 -0.000000 0.000000 
1 1 1   11    0   13 o   19.079   1.6864   3.7258   0.6339   3.7258   0.6339   3.7258   0.6339   19.079   1.6864   19.079   1.6864 -0.000000 0.000000 
1 1 1   11    0   14 o  105.092   4.8882  111.524   10.227  111.524   10.227  111.524   10.227  105.092   4.8882  105.092   4.8882 -0.000000 0.000000 
1 1 1   11    0   15 o   64.423   3.0837   41.868   3.9538   41.868   3.9538   41.868   3.9538   64.423   3.0837   64.423   3.0837 -0.000000 0.000000 
1 1 1   11    0   16 o  155.553   6.5566  245.776   20.320  245.776   20.320  245.776   20.320  155.553   6.5566  155.553   6.5566 -0.000000 0.000000 
1 1 1   11    0   17 o   19.764   1.7275   3.9983   0.6729   3.9983   0.6729   3.9983   0.6729   19.764   1.7275   19.764   1.7275 -0.000000 0.000000 
1 1 1   11    0   18 o   15.769   1.8037   2.5858   0.5561   2.5858   0.5561   2.5858   0.5561   15.769   1.8037   15.769   1.8037 -0.000000 0.000000 
1 1 1   11    0   19 o   57.136   2.4182   32.921   2.7527   32.921   2.7527   32.921   2.7527   57.136   2.4182   57.136   2.4182 -0.000000 0.000000 
1 1 1   11    0   20 o   48.169   2.0981   23.395   2.0131   23.395   2.0131   23.395   2.0131   48.169   2.0981   48.169   2.0981 -0.000000 0.000000 
1 1 1   11    0   21 o   20.897   1.6157   4.4543   0.6673   4.4543   0.6673   4.4543   0.6673   20.897   1.6157   20.897   1.6157 -0.000000 0.000000 
1 1 1   11    0   22 o   23.197   1.5606   5.4664   0.7174   5.4664   0.7174   5.4664   0.7174   23.197   1.5606   23.197   1.5606 -0.000000 0.000000 
1 1 1   11    0   23 o   53.865   1.9725   29.267   2.1187   29.267   2.1187   29.267   2.1187   53.865   1.9725   53.865   1.9725 -0.000000 0.000000 
1 1 1   11    0   24 o   36.455   1.5853   13.413   1.1511   13.413   1.1511   13.413   1.1511   36.455   1.5853   36.455   1.5853 -0.000000 0.000000 
1 1 1   11    0   25 o   27.982   1.5198   7.9354   0.8453   7.9354   0.8453   7.9354   0.8453   27.982   1.5198   27.982   1.5198 -0.000000 0.000000 
1 1 1   11    0   26 o   4.6932   2.9520   0.1501   0.5672   0.1501   0.5672   0.1501   0.5672   4.6932   2.9520   4.6932   2.9520 -0.000000 0.000000 
1 1 1   11    0   27 o   4.9824   3.3066  -0.0945   0.8341  -0.0945   0.8341  -0.0945   0.8341   4.9824   3.3066   4.9824   3.3066 -0.000000 0.000000 
1 1 1   11    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1  -27 o   15.170   4.2024   2.6804   1.3179   2.6804   1.3179  ?   ?    15.170   4.2024  ?   ?       ?      ? 
1 1 1   11    1  -26 o   7.8172   2.4383  -0.1767   0.5265  -0.2224   1.0844  -0.1335   1.0232   7.8536   3.4780   7.7807   3.4183 0.7280445E-01 4.876630 
1 1 1   11    1  -25 o   28.623   1.0600   8.2486   0.4264   6.9122   0.8008   9.7705   0.9120   26.147   1.5313   31.100   1.4662 -4.953646 2.120064 
1 1 1   11    1  -24 o   16.341   1.3902   2.7085   0.3211   2.7805   0.6395   2.6359   0.6451   16.563   1.9305   16.119   2.0010 0.4443817 2.780445 
1 1 1   11    1  -23 o   55.536   1.4998   30.661   1.1496   27.026   1.9797   35.696   2.7415   51.739   1.9131   59.333   2.3103 -7.593422 2.999593 
1 1 1   11    1  -22 o   32.406   1.1193   10.560   0.5128   10.894   1.0455   10.238   1.0065   32.908   1.5884   31.903   1.5775 1.005219 2.238637 
1 1 1   11    1  -21 o   20.665   1.2351   4.2348   0.3460   2.6025   0.6061   6.4062   0.8063   16.079   1.8849   25.250   1.5967 -9.171349 2.470249 
1 1 1   11    1  -20 f   56.761   1.6930   32.504   1.3548   31.909   2.8194   33.054   2.6081   56.239   2.5066   57.284   2.2764 -1.044712 3.386046 
1 1 1   11    1  -19 o   15.836   1.7684   2.8217   0.3477   1.3513   0.7396   4.1262   0.6562   11.389   3.1453   20.284   1.6175 -8.895473 3.536811 
1 1 1   11    1  -18 o   24.867   1.1605   6.1379   0.4033   7.6963   0.8953   4.8602   0.7340   27.713   1.6153   22.021   1.6667 5.691711 2.321030 
1 1 1   11    1  -17 o   18.441   1.3609   3.4268   0.3447   3.5312   0.6117   3.2921   0.7897   18.772   1.6293   18.110   2.1802 0.6617775 2.721730 
1 1 1   11    1  -16 o   49.590   1.7457   21.148   1.0398   38.064   3.5645   14.180   1.4681   61.561   2.8952   37.619   1.9512 23.94155 3.491315 
1 1 1   11    1  -15 o   75.251   2.4809   56.799   2.6323   60.592   5.5943   53.429   4.9715   77.605   3.6043   72.897   3.4099 4.707893 4.961711 
1 1 1   11    1  -14 o   33.191   1.3019   10.454   0.5807   14.848   1.5348   7.7797   0.9342   38.504   1.9930   27.878   1.6756 10.62671 2.603807 
1 1 1   11    1  -13 o   61.615   1.9625   37.666   1.6948   44.270   3.7759   32.287   3.0752   66.465   2.8405   56.766   2.7087 9.698761 3.924951 
1 1 1   11    1  -12 o  169.976   5.0018  291.969   12.019  285.892   23.556  298.299   24.540  168.189   7.0029  171.763   7.1437 -3.573746 10.00360 
1 1 1   11    1  -11 o   51.345   1.6063   26.380   1.1662   26.692   2.3634   26.075   2.3022   51.645   2.2881   51.045   2.2551 0.6000824 3.212611 
1 1 1   11    1  -10 o  101.412   2.9990  102.470   4.2706   93.918   7.8353  112.714   9.3868   96.802   4.0471  106.023   4.4268 -9.221451 5.997953 
1 1 1   11    1   -9 o  148.012   4.5530  220.148   9.5205  235.922   19.502  205.103   18.601  153.199   6.3650  142.825   6.5119 10.37355 9.105927 
1 1 1   11    1   -8 o  203.656   6.3573  403.562   17.370  341.724   28.160  503.108   45.333  184.269   7.6411  223.042   10.162 -38.77293 12.71455 
1 1 1   11    1   -7 o  194.576   5.7189  376.259   15.509  333.238   27.488  431.961   35.590  182.050   7.5495  207.103   8.5923 -25.05299 11.43777 
1 1 1   11    1   -6 o  142.368   4.1854  202.408   8.3846  219.300   18.145  187.898   15.587  147.850   6.1364  136.886   5.6935 10.96373 8.370877 
1 1 1   11    1   -5 o  279.305   8.1951  782.526   32.108  866.230   71.052  713.516   58.579  292.702   12.137  265.908   11.015 26.79446 16.39021 
1 1 1   11    1   -4 o  195.482   5.7640  365.106   15.032  290.892   23.979  489.800   40.289  170.270   7.0414  220.694   9.1278 -50.42337 11.52809 
1 1 1   11    1   -3 o  175.686   5.6433  307.205   13.878  344.199   31.108  277.406   25.058  185.114   8.4023  166.258   7.5357 18.85641 11.28657 
1 1 1   11    1   -2 o  244.120   7.8337  592.891   26.649  680.879   61.203  525.034   47.201  259.844   11.777  228.397   10.333 31.44748 15.66750 
1 1 1   11    1   -1 o  154.171   4.9490  234.815   10.602  273.497   24.685  205.693   18.585  165.102   7.4756  143.240   6.4872 21.86221 9.897935 
1 1 1   11    1    0 o  400.688   14.569  1645.80   82.545  1626.45  163.118  1665.62  167.111  398.366   20.473  403.009   20.733 -4.643738 29.13788 
1 1 1   11    1    1 o  314.679   10.121  994.406   44.619  901.436   80.906  1108.72   99.485  298.608   13.547  330.750   15.039 -32.14200 20.24116 
1 1 1   11    1    2 o  389.867   12.603  1548.43   69.443  1592.18  142.799  1507.02  135.180  395.121   18.070  384.612   17.574 10.50845 25.20647 
1 1 1   11    1    3 o  283.703   8.3072  809.281   33.204  759.711   62.316  865.818   71.074  274.515   11.350  292.890   12.133 -18.37567 16.61448 
1 1 1   11    1    4 o   87.446   2.7069   75.790   3.3178   88.641   7.3960   65.335   6.0169   94.100   3.9299   80.792   3.7237 13.30791 5.413842 
1 1 1   11    1    5 o  401.544   12.533  1641.32   70.307  1550.44  127.061  1753.89  157.402  389.886   16.295  413.201   19.047 -23.31494 25.06573 
1 1 1   11    1    6 o  256.875   7.6480  665.460   27.410  655.922   49.865  677.103   60.870  255.068   9.7748  258.682   11.765 -3.614777 15.29610 
1 1 1   11    1    7 o  139.992   4.3471  194.823   8.4574  179.957   14.953  214.179   19.469  133.947   5.5818  146.037   6.6657 -12.08932 8.694132 
1 1 1   11    1    8 o  131.684   4.2530  173.375   7.8821  187.309   17.028  161.367   14.675  136.570   6.2340  126.798   5.7869 9.772423 8.505910 
1 1 1   11    1    9 o   95.479   2.9800   89.260   3.8845   78.103   6.5230  105.685   9.6037   88.298   3.6937  102.659   4.6775 -14.36044 5.960055 
1 1 1   11    1   10 o  183.120   5.9669  339.556   15.390  372.621   30.663  306.240   30.896  192.189   7.9773  174.050   8.8757 18.13855 11.93381 
1 1 1   11    1   11 o  148.487   4.8988  221.206   10.065  215.358   17.823  228.793   23.122  146.357   6.0888  150.616   7.6759 -4.258911 9.797572 
1 1 1   11    1   12 o  176.958   5.8997  314.649   14.276  296.647   24.440  339.933   34.328  171.289   7.1342  182.627   9.3983 -11.33795 11.79934 
1 1 1   11    1   13 o   82.223   2.6929   66.897   3.0807   77.836   7.1347   58.584   5.4219   88.033   4.0523   76.413   3.5478 11.62020 5.385876 
1 1 1   11    1   14 o   58.171   1.9708   32.843   1.5642   41.774   3.9204   26.915   2.6025   64.523   3.0380   51.819   2.5111 12.70340 3.941517 
1 1 1   11    1   15 o   79.128   2.5916   62.307   2.8633   71.096   6.5118   55.409   5.1105   84.024   3.8750   74.232   3.4422 9.792297 5.183105 
1 1 1   11    1   16 o  115.898   3.6267  135.299   5.8675  126.878   10.555  145.841   13.213  111.987   4.7124  119.809   5.5141 -7.821770 7.253446 
1 1 1   11    1   17 o   38.115   1.3937   13.901   0.7139   18.701   1.8796   10.961   1.1511   43.164   2.1773   33.067   1.7406 10.09688 2.787494 
1 1 1   11    1   18 o   35.615   1.2759   12.186   0.6168   9.3757   1.0121   16.572   1.5793   30.586   1.6545   40.645   1.9428 -10.05989 2.551827 
1 1 1   11    1   19 f   18.815   1.5729   3.5732   0.4156   3.0529   0.8230   4.1040   0.8397   17.419   2.3623   20.210   2.0774 -2.791006 3.145822 
1 1 1   11    1   20 o   22.400   1.3748   5.0686   0.4264   4.8324   0.9509   5.2606   0.7730   21.910   2.1700   22.890   1.6884 -0.9799175 2.749520 
1 1 1   11    1   21 o   26.637   1.2241   6.9736   0.4494   5.9113   0.7674   8.4748   1.0844   24.256   1.5819   29.017   1.8685 -4.760666 2.448190 
1 1 1   11    1   22 o   30.655   1.1058   9.4102   0.4775   8.3747   0.8953   10.594   1.0232   28.858   1.5512   32.453   1.5764 -3.595448 2.211678 
1 1 1   11    1   23 o   52.951   1.3813   28.121   1.0273   31.636   2.2577   25.185   1.8852   55.949   2.0177   49.953   1.8869 5.995842 2.762523 
1 1 1   11    1   24 o   20.317   1.2232   4.1726   0.3480   5.0938   0.7340   3.3421   0.6617   22.461   1.6340   18.172   1.8207 4.288435 2.446474 
1 1 1   11    1   25 f   7.3249   2.1552   0.1809   0.3487   0.3114   0.5505  -0.0445   0.9509   6.9387   2.7232   7.7112   3.3412 -0.7725239 4.310365 
1 1 1   11    1   26 o   23.048   1.3756   5.4981   0.4354   6.0392   0.7952   4.8436   0.9620   24.390   1.6302   21.705   2.2161 2.684626 2.751127 
1 1 1   11    1   27 o   10.254   2.9899   0.0000   0.0000  ?   ?    1.1455   0.6506  ?   ?    10.254   2.9899      ?      ? 
1 1 1   11    1   28 o   6.9367   2.9508   0.1168   0.7174   0.1168   0.7174  ?   ?    6.9367   2.9508  ?   ?       ?      ? 
1 1 1   11    2  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2  -27 o   11.805   4.5513   0.0000   0.0000  ?   ?    1.4736   1.5237  ?   ?    11.805   4.5513      ?      ? 
1 1 1   11    2  -26 o   27.296   1.8687   7.7007   0.7133   8.9753   1.6127   6.6898   1.2790   29.246   2.7571   25.346   2.5231 3.899652 3.737342 
1 1 1   11    2  -25 o   15.068   1.7316   2.3807   0.3561   2.9751   0.7563   1.8518   0.6729   17.007   2.2234   13.129   2.6553 3.878081 3.463273 
1 1 1   11    2  -24 o   42.572   1.1850   18.341   0.7094   18.179   1.5070   18.485   1.3402   42.364   1.7786   42.780   1.5664 -0.4160538 2.370024 
1 1 1   11    2  -23 o   37.430   1.1424   14.111   0.6046   13.763   1.1900   14.470   1.2290   36.963   1.6098   37.897   1.6214 -0.9344559 2.284832 
1 1 1   11    2  -22 o   55.296   1.4186   30.874   1.1093   31.258   2.2355   30.496   2.2021   55.637   2.0090   54.956   2.0035 0.6807480 2.837294 
1 1 1   11    2  -21 o   12.477   1.5052   1.6451   0.2848   0.0111   0.5172   3.6480   0.6339   5.9062   2.5088   19.048   1.6640 -13.14233 3.010468 
1 1 1   11    2  -20 o   40.279   1.2672   16.021   0.7093   13.441   1.2401   19.469   1.6572   36.570   1.6955   43.987   1.8837 -7.417385 2.534357 
1 1 1   11    2  -19 o   33.806   1.2668   11.340   0.5977   14.375   1.3402   8.8975   1.0788   37.842   1.7708   29.769   1.8120 8.072971 2.533544 
1 1 1   11    2  -18 o   41.574   1.4021   16.956   0.8004   14.547   1.3569   20.420   1.9519   38.075   1.7818   45.073   2.1652 -6.998051 2.804120 
1 1 1   11    2  -17 o   55.579   1.8796   30.842   1.4667   34.322   3.2309   27.949   2.6859   58.419   2.7653   52.740   2.5464 5.678989 3.759130 
1 1 1   11    2  -16 o   32.391   1.3172   9.8512   0.5684   14.914   1.5404   6.8900   0.9009   38.562   1.9973   26.220   1.7179 12.34198 2.634442 
1 1 1   11    2  -15 o   42.234   1.5018   17.619   0.8840   20.809   2.0353   15.170   1.5626   45.559   2.2337   38.909   2.0080 6.649979 3.003607 
1 1 1   11    2  -14 o   60.369   1.9560   36.038   1.6302   32.504   2.8194   40.884   3.8648   56.932   2.4761   63.807   3.0285 -6.874668 3.911923 
1 1 1   11    2  -13 o   71.516   2.3072   47.958   2.1308   38.126   3.2587   66.531   6.1559   61.670   2.6420   81.362   3.7831 -19.69141 4.614324 
1 1 1   11    2  -12 o   71.033   2.2458   50.282   2.2278   47.329   4.0150   53.963   5.0048   68.719   2.9213   73.347   3.4118 -4.628235 4.491575 
1 1 1   11    2  -11 o  182.057   5.3732  335.657   13.833  333.700   27.465  337.642   27.871  181.533   7.5649  182.582   7.6326 -1.048828 10.74631 
1 1 1   11    2  -10 o  229.902   7.1114  536.589   23.061  533.987   48.035  538.992   44.354  229.221   10.478  230.584   9.6177 -1.363098 14.22282 
1 1 1   11    2   -9 o   70.067   2.1305   45.387   1.9271   34.283   2.9306   66.709   5.6277   58.526   2.5037   81.608   3.4480 -23.08202 4.261074 
1 1 1   11    2   -8 o  194.099   5.7048  377.853   15.555  414.578   34.094  347.040   28.605  202.649   8.4121  185.550   7.7083 17.09930 11.40968 
1 1 1   11    2   -7 o   43.919   1.3960   18.908   0.8481   16.088   1.4625   22.800   2.0186   40.102   1.8235   47.736   2.1143 -7.634808 2.792068 
1 1 1   11    2   -6 o  167.618   5.2455  270.275   11.671  224.867   18.579  346.996   31.391  149.653   6.2074  185.582   8.4575 -35.92920 10.49102 
1 1 1   11    2   -5 f  372.874   11.612  1427.27   61.155  1470.88  120.477  1382.31  124.198  378.958   15.896  366.789   16.930 12.16907 23.22318 
1 1 1   11    2   -4 o  290.131   8.9605  852.725   36.573  836.195   68.672  871.557   78.242  287.353   11.949  292.909   13.356 -5.555847 17.92102 
1 1 1   11    2   -3 o  234.873   7.5603  547.804   24.633  642.464   57.784  477.466   42.936  252.107   11.460  217.639   9.8640 34.46863 15.12062 
1 1 1   11    2   -2 o  167.855   5.3894  277.384   12.496  331.386   29.851  238.502   21.493  181.565   8.2205  154.145   6.9717 27.41998 10.77872 
1 1 1   11    2   -1 o  531.752   23.582  3055.11  176.787  2883.11  333.917  3248.63  375.690  517.173   32.283  546.332   34.383 -29.15900 47.16325 
1 1 1   11    2    0 o  126.509   4.0676  159.999   7.2536  151.035   13.674  170.125   15.448  122.756   5.5697  130.263   5.9296 -7.507454 8.135256 
1 1 1   11    2    1 o  191.698   5.7425  362.443   14.953  411.942   37.102  329.029   25.046  202.329   9.1689  181.068   6.9163 21.26068 11.48491 
1 1 1   11    2    2 o  185.491   5.7613  334.897   14.413  410.830   37.036  286.521   23.595  202.032   9.1658  168.950   6.9828 33.08186 11.52268 
1 1 1   11    2    3 o  196.293   6.3020  384.857   17.338  428.525   38.571  349.198   31.497  206.266   9.3497  186.320   8.4524 19.94585 12.60396 
1 1 1   11    2    4 o  120.005   3.6036  142.984   5.9544  134.496   10.327  154.544   14.064  115.870   4.4561  124.139   5.6645 -8.268272 7.207150 
1 1 1   11    2    5 o  284.787   8.4375  823.394   33.892  895.119   67.999  752.120   67.571  297.328   11.435  272.246   12.410 25.08191 16.87497 
1 1 1   11    2    6 o  154.368   4.5680  239.896   9.9377  255.152   19.491  224.027   20.275  159.422   6.1130  149.314   6.7894 10.10776 9.135927 
1 1 1   11    2    7 o  138.695   4.0884  192.967   7.9937  217.571   16.610  170.142   15.409  147.224   5.6412  130.167   5.9191 17.05696 8.176730 
1 1 1   11    2    8 o  168.079   5.0179  283.299   11.717  274.315   20.931  294.723   26.615  165.179   6.3360  170.979   7.7830 -5.800613 10.03588 
1 1 1   11    2    9 o  122.284   3.6356  150.400   6.2525  155.928   11.956  144.339   13.107  124.673   4.7949  119.894   5.4661 4.779335 7.271163 
1 1 1   11    2   10 o   75.654   2.3658   57.368   2.5288   60.102   5.0493   54.625   5.0660   77.465   3.2591   73.844   3.4302 3.620499 4.731598 
1 1 1   11    2   11 o   97.559   3.2937   92.288   4.2400   80.689   6.7510  111.875   11.400   89.687   3.7636  105.432   5.4063 -15.74452 6.587324 
1 1 1   11    2   12 o  106.385   3.5747  111.125   5.0899   99.763   8.3080  129.097   13.140   99.653   4.1685  113.117   5.8083 -13.46442 7.149352 
1 1 1   11    2   13 o  142.139   4.8097  198.009   9.0014  172.806   14.297  240.849   24.301  130.769   5.4666  153.508   7.9153 -22.73943 9.619493 
1 1 1   11    2   14 o   59.947   2.1267   31.323   1.5647   55.871   5.1550   20.625   2.2466   74.543   3.4577   45.352   2.4769 29.19141 4.253318 
1 1 1   11    2   15 o   99.765   3.4230   94.317   4.3255   77.953   6.5230  126.528   12.840   87.983   3.7069  111.546   5.7555 -23.56290 6.845994 
1 1 1   11    2   16 o   50.736   1.7436   25.870   1.2459   29.462   2.5691   22.488   2.4190   54.166   2.3716   47.307   2.5567 6.858471 3.487272 
1 1 1   11    2   17 o  123.777   4.1350  157.462   7.1638  161.717   13.380  152.558   15.420  125.848   5.3158  121.705   6.3351 4.142700 8.269911 
1 1 1   11    2   18 o   38.707   1.4786   15.052   0.8085   15.020   1.5737   15.087   1.6627   38.669   2.0349   38.745   2.1457 -0.7608414E-01 2.957190 
1 1 1   11    2   19 o  117.821   3.3686  142.319   5.5971  134.574   10.594  150.996   11.867  114.522   4.6251  121.120   4.8988 -6.598686 6.737240 
1 1 1   11    2   20 o   58.850   1.6703   34.960   1.3897   35.729   2.8361   34.222   2.7249   59.479   2.3841   58.221   2.3401 1.257412 3.340637 
1 1 1   11    2   21 o   61.263   1.5469   37.876   1.3398   37.553   2.6359   38.209   2.7249   61.005   2.1604   61.521   2.2146 -0.5166550 3.093797 
1 1 1   11    2   22 o   30.559   1.2182   9.2149   0.5142   11.055   1.2290   7.8909   0.8842   33.111   1.8558   28.006   1.5786 5.104826 2.436371 
1 1 1   11    2   23 o   15.446   1.6318   2.4697   0.3177   0.8675   0.5394   4.7657   0.7730   9.1589   2.7366   21.733   1.7783 -12.57397 3.263633 
1 1 1   11    2   24 o   19.065   1.4733   3.6494   0.3890   3.2865   0.6784   4.1373   0.9120   17.999   1.8846   20.131   2.2651 -2.132113 2.946650 
1 1 1   11    2   25 o   15.702   1.5273   2.5379   0.3371   2.4246   0.7062   2.6414   0.6451   15.338   2.3022   16.067   2.0075 -0.7285891 3.054552 
1 1 1   11    2   26 o   23.527   1.8016   5.8485   0.5853   7.1791   1.1622   4.4988   1.1789   26.381   2.2027   20.672   2.8515 5.709955 3.603245 
1 1 1   11    2   27 o   15.603   2.7312   3.0159   0.6039   3.6813   0.9231   1.7573   1.7461   18.622   2.4785   12.583   4.8678 6.039049 5.462481 
1 1 1   11    2   28 o   8.7249   3.2264   0.7563   0.7452   0.7563   0.7452  ?   ?    8.7249   3.2264  ?   ?       ?      ? 
1 1 1   11    3  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3  -26 o   11.559   2.9443   1.3368   0.6170   0.9454   1.5293   1.6015   1.0343   11.107   4.4748   12.011   3.8276 -0.9045362 5.888525 
1 1 1   11    3  -25 o   26.248   1.4191   7.0059   0.5222   5.7055   0.9676   8.5305   1.1344   23.605   2.0496   28.891   1.9633 -5.285961 2.838192 
1 1 1   11    3  -24 o   15.445   1.4768   2.4358   0.3225   2.4246   0.6506   2.4468   0.6395   15.406   2.1116   15.484   2.0651 -0.7761097E-01 2.953524 
1 1 1   11    3  -23 o   6.2486   1.7144   0.0393   0.2409   0.6617   0.5505  -0.4449   0.4282   8.2723   2.7973   4.2248   1.9828 4.047457 3.428738 
1 1 1   11    3  -22 o   21.956   1.2743   4.8269   0.3927   5.4052   0.8675   4.3486   0.7174   23.141   1.8744   20.771   1.7268 2.369949 2.548603 
1 1 1   11    3  -21 f   19.723   1.2378   3.9232   0.3448   3.6925   0.6896   4.1540   0.6896   19.138   1.8016   20.308   1.6978 -1.170122 2.475502 
1 1 1   11    3  -20 f   31.594   1.1722   10.011   0.5174   12.562   1.1122   7.7908   0.9676   35.357   1.5728   27.830   1.7384 7.527674 2.344307 
1 1 1   11    3  -19 o   32.222   1.2151   10.315   0.5454   13.335   1.2234   7.8854   0.9843   36.433   1.6790   28.010   1.7570 8.423029 2.430223 
1 1 1   11    3  -18 o   72.939   2.2100   53.513   2.2544   50.538   4.0873   57.172   5.0271   70.750   2.8885   75.128   3.3457 -4.378220 4.420093 
1 1 1   11    3  -17 o   10.341   1.8720   1.1182   0.2748   1.1289   0.5283   1.1066   0.5728   10.384   2.5573   10.298   2.7345 0.8602047E-01 3.743991 
1 1 1   11    3  -16 o   82.889   2.7324   69.450   3.2015   68.238   6.2616   70.718   6.5508   82.162   3.8105   83.616   3.9172 -1.454346 5.464809 
1 1 1   11    3  -15 o   25.643   1.5867   5.7684   0.4317   15.231   1.4069   1.5793   0.6228   38.983   1.8045   12.303   2.6103 26.68006 3.173304 
1 1 1   11    3  -14 o  114.507   3.7365  132.467   6.0232  123.714   11.239  142.576   12.979  110.505   5.0851  118.508   5.4761 -8.003273 7.473005 
1 1 1   11    3  -13 o   72.470   2.3249   50.847   2.2614   42.791   3.6646   63.828   5.9057   65.298   2.8061   79.643   3.7076 -14.34505 4.649810 
1 1 1   11    3  -12 o   46.519   1.4637   21.613   0.9601   23.156   2.0409   20.242   1.8129   48.081   2.1223   44.958   2.0162 3.123390 2.927315 
1 1 1   11    3  -11 o   52.319   1.6329   25.697   1.1255   36.457   3.1308   19.658   1.7573   60.325   2.5949   44.314   1.9827 16.01148 3.265724 
1 1 1   11    3  -10 o   34.662   1.1596   12.003   0.5676   12.768   1.1845   11.300   1.0899   35.720   1.6580   33.604   1.6217 2.115791 2.319259 
1 1 1   11    3   -9 o  177.045   5.4483  313.909   13.540  363.139   29.890  273.141   24.752  189.589   7.8828  164.501   7.5233 25.08850 10.89670 
1 1 1   11    3   -8 o  123.240   4.0449  153.096   7.0054  162.162   13.474  143.277   14.592  127.093   5.3009  119.387   6.1112 7.706367 8.089849 
1 1 1   11    3   -7 o  271.315   8.4326  750.046   32.207  740.231   60.820  761.095   68.460  269.708   11.275  272.923   12.542 -3.214813 16.86514 
1 1 1   11    3   -6 o  302.984   9.1815  929.679   38.270  872.914   66.286  1007.22   90.548  292.953   11.313  313.016   14.464 -20.06317 18.36295 
1 1 1   11    3   -5 o  232.153   6.9246  545.258   22.489  544.887   41.468  545.699   49.136  232.295   8.9257  232.011   10.589 0.2843475 13.84916 
1 1 1   11    3   -4 o  196.831   6.0577  390.486   16.798  387.985   31.920  393.263   35.456  196.245   8.1326  197.416   8.9801 -1.170486 12.11536 
1 1 1   11    3   -3 o   93.775   3.0528   87.951   4.0397   92.350   8.5026   83.970   7.6963   96.000   4.4285   91.550   4.2033 4.450005 6.105668 
1 1 1   11    3   -2 o  184.302   5.9090  341.177   15.355  362.572   32.620  322.150   29.011  189.710   8.5974  178.895   8.1085 10.81467 11.81792 
1 1 1   11    3   -1 o  396.583   12.994  1624.34   72.846  1589.78  142.654  1660.40  148.860  392.411   18.177  400.755   18.572 -8.343811 25.98707 
1 1 1   11    3    0 o  205.696   6.6072  424.148   19.085  465.933   41.924  389.231   35.034  214.862   9.7560  196.531   8.9131 18.33072 13.21446 
1 1 1   11    3    1 o   93.675   2.9351   75.916   3.1699  125.944   11.422   56.699   4.3876  112.082   5.0954   75.267   2.9146 36.81451 5.870149 
1 1 1   11    3    2 o   73.503   2.2016   53.174   2.2455   62.749   5.2662   46.056   3.9149   79.171   3.3259   67.836   2.8856 11.33468 4.403152 
1 1 1   11    3    3 o   91.121   2.9680   82.840   3.8061   77.163   7.0846   89.431   8.2246   87.768   4.0360   94.474   4.3528 -6.706238 5.936043 
1 1 1   11    3    4 o  250.365   8.0723  636.007   28.582  634.451   57.027  637.571   57.300  250.062   11.403  250.668   11.429 -0.6055603 16.14467 
1 1 1   11    3    5 o  147.581   4.5293  218.607   9.4380  237.763   19.597  200.810   18.206  153.813   6.3703  141.348   6.4403 12.46472 9.058583 
1 1 1   11    3    6 o   89.130   3.0515   74.895   3.4594   62.571   5.2439   98.784   10.165   79.044   3.3171   99.216   5.1228 -20.17220 6.103004 
1 1 1   11    3    7 o  162.341   4.9106  256.701   10.612  224.083   17.094  310.105   27.988  149.356   5.7227  175.326   7.9817 -25.97047 9.821250 
1 1 1   11    3    8 o  182.605   5.4429  335.833   13.880  332.104   25.352  340.345   30.674  181.619   6.9795  183.590   8.3539 -1.970963 10.88586 
1 1 1   11    3    9 o   47.498   1.5735   19.571   0.9292   37.464   2.9751   11.444   1.3513   61.178   2.4315   33.818   1.9979 27.35948 3.147028 
1 1 1   11    3   10 o  214.128   6.4797  463.849   19.119  436.849   33.254  500.366   44.977  207.372   8.0180  220.883   10.181 -13.51143 12.95930 
1 1 1   11    3   11 f  126.765   4.1159  159.552   6.9676  149.111   11.444  175.803   17.812  121.748   4.7000  131.781   6.7581 -10.03242 8.231732 
1 1 1   11    3   12 o   34.711   1.3820   11.599   0.6549   16.143   1.6405   8.5805   1.0899   40.148   2.0430   29.274   1.8616 10.87432 2.763960 
1 1 1   11    3   13 o   91.505   3.0774   83.331   3.8371   77.503   6.5007   91.727   9.3646   87.761   3.7037   95.250   4.9158 -7.488838 6.154866 
1 1 1   11    3   14 o   66.899   2.2442   45.085   2.0992   46.222   3.8982   43.759   4.5488   67.845   2.8729   65.952   3.4486 1.893257 4.488444 
1 1 1   11    3   15 o   59.509   2.0132   35.682   1.6777   36.513   3.1308   34.722   3.6146   60.285   2.5967   58.733   3.0772 1.552151 4.026364 
1 1 1   11    3   16 o   90.196   3.0525   81.207   3.7398   74.872   6.2894   90.498   9.2256   86.101   3.6523   94.292   4.8920 -8.190804 6.105048 
1 1 1   11    3   17 o   72.369   2.4630   52.453   2.4405   49.159   4.1818   57.072   5.8612   69.787   2.9961   74.951   3.9100 -5.163620 4.925945 
1 1 1   11    3   18 o   53.419   1.7431   28.731   1.3105   33.171   2.7249   24.618   2.5247   57.408   2.3732   49.431   2.5537 7.976841 3.486228 
1 1 1   11    3   19 o   32.104   1.2189   10.045   0.5352   14.592   1.2957   6.8455   0.9120   38.109   1.7000   26.099   1.7472 12.01048 2.437743 
1 1 1   11    3   20 o   75.409   1.9528   57.603   2.0709   55.876   3.8704   59.591   4.4543   74.257   2.6061   76.562   2.9090 -2.304855 3.905598 
1 1 1   11    3   21 o   24.289   1.1537   5.9261   0.3945   5.7055   0.7396   6.1782   0.8453   23.814   1.5529   24.765   1.7066 -0.9512539 2.307333 
1 1 1   11    3   22 o   26.746   1.1410   7.2097   0.4310   7.6518   0.8619   6.7676   0.8619   27.572   1.5631   25.919   1.6628 1.652956 2.282090 
1 1 1   11    3   23 o   13.765   2.0020   2.0962   0.3654   2.5803   0.6284   1.4236   0.8731   15.946   1.9704   11.583   3.4857 4.362513 4.004056 
1 1 1   11    3   24 o   8.2428   1.9070   0.5763   0.2842   0.0500   0.5394   1.1622   0.6006   6.0799   2.5714   10.406   2.8169 -4.325711 3.814059 
1 1 1   11    3   25 o   35.379   1.1724   12.540   0.5781   10.905   1.0232   14.664   1.3291   32.796   1.5600   37.963   1.7505 -5.167561 2.344702 
1 1 1   11    3   26 o   7.6889   2.1831   0.1992   0.3938  -0.4449   0.8731   0.7285   0.7174   6.5808   2.9972   8.7970   3.1751 -2.216256 4.366279 
1 1 1   11    3   27 o   17.988   2.5659   3.4366   0.9231   3.4366   0.9231  ?   ?    17.988   2.5659  ?   ?       ?      ? 
1 1 1   11    4  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4  -26 f   12.643   4.5210   0.0000   0.0000  ?   ?    1.8796   1.4514  ?   ?    12.643   4.5210      ?      ? 
1 1 1   11    4  -25 o   12.141   2.5350   1.6227   0.4529   1.6182   0.7563   1.6293   1.1289   12.104   3.1083   12.178   4.0056 -0.7385921E-01 5.070095 
1 1 1   11    4  -24 f   7.4590   2.1885   0.1801   0.3757   0.3948   0.6284  -0.1390   0.9342   7.4902   2.9155   7.4277   3.2648 0.6254721E-01 4.377080 
1 1 1   11    4  -23 f   14.665   1.8239   2.2858   0.3509   2.4802   0.6117   2.0242   0.8230   15.625   1.9575   13.705   3.0781 1.919630 3.647786 
1 1 1   11    4  -22 o   30.324   1.1611   9.2500   0.4964   10.366   1.0455   8.2413   0.9454   32.062   1.6303   28.586   1.6536 3.476906 2.322124 
1 1 1   11    4  -21 o   16.511   1.5829   2.7361   0.3644   3.0196   0.8286   2.5135   0.6506   17.252   2.4014   15.770   2.0629 1.482140 3.165831 
1 1 1   11    4  -20 f   21.043   1.2815   4.4879   0.3781   5.0604   0.7452   3.8982   0.7674   22.426   1.6614   19.660   1.9517 2.766050 2.563065 
1 1 1   11    4  -19 o   80.309   2.0825   65.127   2.3326   61.265   4.1874   69.984   5.2662   77.744   2.6931   82.874   3.1772 -5.130440 4.165009 
1 1 1   11    4  -18 f   44.450   1.4098   19.329   0.8553   16.410   1.4292   23.678   2.1298   40.415   1.7681   48.485   2.1964 -8.070026 2.819654 
1 1 1   11    4  -17 o   17.871   1.4118   3.2566   0.3457   4.3542   0.7174   2.2355   0.6673   20.832   1.7218   14.909   2.2379 5.922430 2.823587 
1 1 1   11    4  -16 o   92.831   3.0836   85.599   3.9264   72.270   6.6286  104.968   9.6315   84.357   3.9289  101.305   4.7537 -16.94794 6.167201 
1 1 1   11    4  -15 o   60.021   1.9443   35.938   1.6263   33.388   2.9028   39.188   3.6980   57.646   2.5178   62.396   2.9634 -4.749939 3.888548 
1 1 1   11    4  -14 o  118.697   3.9773  144.295   6.5901  146.714   12.145  141.425   14.408  120.036   5.0589  117.358   6.1386 2.678474 7.954580 
1 1 1   11    4  -13 o   55.502   2.0081   27.655   1.3338   21.510   1.9018   42.085   4.4654   46.329   2.0526   64.676   3.4522 -18.34732 4.016260 
1 1 1   11    4  -12 o   59.673   2.0440   35.317   1.6668   32.993   2.8416   38.615   4.0317   57.357   2.4771   61.988   3.2520 -4.630657 4.087977 
1 1 1   11    4  -11 o   56.204   1.9704   30.296   1.4459   25.914   2.2633   38.048   4.0039   50.855   2.2252   61.553   3.2524 -10.69769 3.940744 
1 1 1   11    4  -10 o   60.631   1.9331   36.872   1.6552   37.987   3.2531   35.718   3.3699   61.569   2.6418   59.694   2.8227 1.875774 3.866120 
1 1 1   11    4   -9 f  149.674   4.6655  223.662   9.6557  203.396   16.794  251.076   22.716  141.967   5.9148  157.382   7.2170 -15.41478 9.331079 
1 1 1   11    4   -8 o   66.495   2.0665   42.993   1.8370   37.836   2.9807   51.277   4.7880   61.471   2.4244   71.519   3.3473 -10.04792 4.133086 
1 1 1   11    4   -7 o  356.124   10.824  1319.05   54.246  1381.43  104.718  1252.00  112.548  365.691   14.318  346.557   16.238 19.13342 21.64879 
1 1 1   11    4   -6 o  150.658   4.4850  228.744   9.4928  236.005   18.017  220.657   20.064  153.251   5.8784  148.066   6.7753 5.185120 8.969968 
1 1 1   11    4   -5 o  179.004   5.3047  323.681   13.374  341.107   25.992  305.211   27.549  184.058   7.0608  173.951   7.9186 10.10698 10.60933 
1 1 1   11    4   -4 o  300.271   9.0293  922.184   37.946  924.709   70.207  919.214   82.580  301.273   11.652  299.269   13.797 2.004028 18.05867 
1 1 1   11    4   -3 o  131.227   4.2419  167.353   7.5714  138.300   12.529  211.727   19.135  117.374   5.3371  145.079   6.5947 -27.70569 8.483811 
1 1 1   11    4   -2 o  132.385   4.2918  168.842   7.6493  220.490   19.964  136.760   12.401  148.044   6.7425  116.726   5.3119 31.31777 8.583570 
1 1 1   11    4   -1 o  198.872   6.4036  398.685   17.955  423.325   38.148  376.775   33.922  204.599   9.3226  193.144   8.7814 11.45547 12.80720 
1 1 1   11    4    0 o  209.708   6.7448  444.239   19.967  465.360   41.829  424.949   38.204  214.414   9.7543  205.001   9.3179 9.412659 13.48959 
1 1 1   11    4    1 o  250.576   7.7727  634.496   27.229  674.934   60.731  601.630   49.359  257.484   11.793  243.667   10.128 13.81755 15.54543 
1 1 1   11    4    2 o   95.336   2.8117   90.654   3.7708   83.859   6.9956   98.601   8.1801   91.486   3.8233   99.186   4.1236 -7.700386 5.623357 
1 1 1   11    4    3 o  437.999   15.157  2027.48   91.388  1954.29  160.016  2124.94  213.083  432.104   18.516  443.893   24.002 -11.78824 30.31363 
1 1 1   11    4    4 o  284.621   8.8822  822.708   35.288  774.136   63.528  883.402   79.382  275.712   11.521  293.530   13.522 -17.81790 17.76431 
1 1 1   11    4    5 o  230.305   7.1091  538.164   23.132  559.201   45.944  516.832   46.589  234.927   9.7784  225.684   10.322 9.243149 14.21823 
1 1 1   11    4    6 o   77.100   2.3990   57.983   2.5503   73.621   6.1671   46.956   4.3486   85.724   3.5970   68.476   3.1753 17.24835 4.798039 
1 1 1   11    4    7 o  239.937   7.4824  580.473   24.938  535.834   44.048  638.727   57.483  229.788   9.5845  250.085   11.493 -20.29770 14.96480 
1 1 1   11    4    8 o   96.710   2.8812   93.815   3.9279  105.774   8.1467   82.680   7.5851  102.667   3.9675   90.753   4.1790 11.91472 5.762417 
1 1 1   11    4    9 o   84.023   2.5617   70.062   2.9592   65.352   5.1049   76.557   7.0401   80.735   3.1615   87.311   4.0316 -6.576210 5.123425 
1 1 1   11    4   10 o   77.078   2.4850   59.968   2.6652   63.194   4.9270   56.165   5.8056   79.381   3.1034   74.776   3.8820 4.605179 4.969991 
1 1 1   11    4   11 o  147.459   4.8113  218.439   9.4989  205.815   15.704  237.763   24.040  142.603   5.5062  152.315   7.8915 -9.712250 9.622583 
1 1 1   11    4   12 o   93.612   3.0314   88.027   3.8686   86.105   6.6509   90.699   9.2478   92.514   3.5945   94.709   4.8822 -2.195557 6.062713 
1 1 1   11    4   13 o   46.388   1.6709   20.432   1.0043   17.033   1.5515   26.670   2.8472   41.234   1.8813   51.543   2.7620 -10.30875 3.341853 
1 1 1   11    4   14 o   77.380   2.4814   59.825   2.5506   57.606   4.1929   63.272   6.5118   75.692   2.7697   79.068   4.1179 -3.375923 4.962704 
1 1 1   11    4   15 o   84.882   3.0872   69.721   3.1346   63.183   4.5933   83.770   9.8706   79.239   2.8984   90.525   5.4519 -11.28577 6.174432 
1 1 1   11    4   16 o   63.935   2.1716   41.357   1.9424   42.391   3.6146   40.155   4.1985   64.855   2.7867   63.016   3.3313 1.838287 4.343166 
1 1 1   11    4   17 o   42.569   1.4805   18.020   0.8803   22.716   1.9630   14.203   1.5960   47.547   2.0643   37.591   2.1228 9.956612 2.961020 
1 1 1   11    4   18 o   74.412   2.2952   55.340   2.3185   50.860   3.8926   61.938   5.7333   70.915   2.7446   77.910   3.6795 -6.994720 4.590333 
1 1 1   11    4   19 o   41.404   1.3057   17.316   0.7586   18.257   1.4458   16.277   1.5960   42.613   1.6965   40.196   1.9853 2.416588 2.611384 
1 1 1   11    4   20 o   25.942   1.1877   6.7465   0.4309   6.4785   0.7841   7.0735   0.9565   25.385   1.5444   26.499   1.8047 -1.114361 2.375328 
1 1 1   11    4   21 o   41.798   1.2463   17.620   0.7340   17.873   1.4069   17.345   1.5348   42.128   1.6698   41.468   1.8506 0.6603737 2.492588 
1 1 1   11    4   22 o   10.733   1.9675   1.2026   0.3011   0.9064   0.5450   1.5682   0.6729   9.3281   2.7416   12.138   2.8226 -2.809756 3.934948 
1 1 1   11    4   23 o   29.767   1.1575   8.9868   0.4850   9.6816   0.9509   8.2635   0.9898   30.964   1.5355   28.569   1.7324 2.395084 2.314931 
1 1 1   11    4   24 o   22.745   1.2214   5.2805   0.3906   5.8334   0.7730   4.7157   0.7897   23.977   1.6119   21.512   1.8354 2.465267 2.442703 
1 1 1   11    4   25 o   25.330   1.4405   6.5369   0.4990   6.2004   0.8564   7.0068   1.1956   24.650   1.7371   26.009   2.2984 -1.359034 2.881006 
1 1 1   11    4   26 o   19.841   2.8967   5.1309   0.8190   7.4183   1.4514   2.1688   1.8796   26.237   2.7660   13.446   5.0905 12.79085 5.793454 
1 1 1   11    4   27 o   12.356   3.2441   1.7851   0.8119   1.7851   0.8119  ?   ?    12.356   3.2441  ?   ?       ?      ? 
1 1 1   11    5  -26 o   16.248   4.9753   0.0000   0.0000  ?   ?    3.4867   1.7684  ?   ?    16.248   4.9753      ?      ? 
1 1 1   11    5  -25 f   20.070   5.2573   0.0000   0.0000  ?   ?    5.0882   2.1354  ?   ?    20.070   5.2573      ?      ? 
1 1 1   11    5  -24 o   21.812   3.7661   5.7222   1.1473   6.7009   2.5024   4.8936   2.1187   23.493   5.4304   20.131   5.2197 3.361565 7.532267 
1 1 1   11    5  -23 o   20.751   1.7074   4.1620   0.4686   6.1393   1.2957   3.0418   0.7340   24.284   2.6677   17.217   2.1318 7.067659 3.414856 
1 1 1   11    5  -22 o   21.162   1.4005   4.5369   0.4078   6.2838   0.9009   3.0919   0.7452   24.902   1.8088   17.422   2.1386 7.480005 2.800955 
1 1 1   11    5  -21 o   35.049   1.1919   12.418   0.5860   12.862   1.1066   11.917   1.2456   35.740   1.5481   34.358   1.8127 1.382393 2.383862 
1 1 1   11    5  -20 o   38.784   1.2631   15.163   0.6836   15.198   1.2512   15.120   1.5070   38.862   1.6098   38.706   1.9467 0.1559448 2.526134 
1 1 1   11    5  -19 o   21.895   1.3952   4.9088   0.3870   8.5694   0.9009   2.1521   0.6784   29.201   1.5425   14.588   2.3253 14.61319 2.790409 
1 1 1   11    5  -18 o   42.824   1.3282   18.210   0.7823   16.694   1.3457   20.314   1.8685   40.756   1.6510   44.893   2.0810 -4.136524 2.656397 
1 1 1   11    5  -17 o   97.331   3.0967   97.483   4.2444   98.640   8.1023   96.209   8.9142   98.086   4.1302   96.575   4.6151 1.511162 6.193376 
1 1 1   11    5  -16 o   11.548   1.9042   1.4066   0.3069   1.6516   0.5950   1.1455   0.6339   12.598   2.4489   10.497   2.9167 2.101323 3.808451 
1 1 1   11    5  -15 o   16.457   1.5644   2.9918   0.3142   4.5989   0.6284   1.3847   0.6284   21.421   1.4667   11.492   2.7637 9.928629 3.128809 
1 1 1   11    5  -14 o   78.356   2.6449   61.756   2.8640   59.797   5.0493   64.323   6.6175   77.021   3.2779   79.692   4.1519 -2.671204 5.289891 
1 1 1   11    5  -13 o   89.482   3.0659   78.871   3.6454   69.956   5.8779   93.429   9.5981   83.237   3.5308   95.726   5.0133 -12.48952 6.131898 
1 1 1   11    5  -12 o   22.056   1.6603   4.8962   0.4015   11.111   1.0788   1.2123   0.6395   33.309   1.6194   10.802   2.8990 22.50761 3.320655 
1 1 1   11    5  -11 o   81.023   2.5423   66.102   2.9071   67.237   5.6443   64.896   5.9947   81.761   3.4517   80.285   3.7334 1.475456 5.084527 
1 1 1   11    5  -10 o   40.731   1.3613   15.189   0.6929   11.850   1.0232   22.194   2.1465   34.407   1.4869   47.056   2.2808 -12.64823 2.722696 
1 1 1   11    5   -9 o   88.108   2.6677   77.948   3.2796   77.113   5.9724   78.965   7.2737   87.627   3.4079   88.588   4.1053 -0.9609451 5.335475 
1 1 1   11    5   -8 o  182.895   5.4574  340.137   14.072  381.857   29.089  301.040   27.260  193.840   7.5034  171.950   7.9266 21.89003 10.91480 
1 1 1   11    5   -7 o  115.978   3.5078  134.231   5.6072  126.845   9.7594  144.206   13.179  112.347   4.3434  119.609   5.5093 -7.262428 7.015559 
1 1 1   11    5   -6 o  176.165   5.2464  315.173   13.033  339.594   25.908  290.452   26.225  183.154   7.0728  169.177   7.7509 13.97661 10.49289 
1 1 1   11    5   -5 o  215.822   6.4353  474.460   19.566  501.634   38.170  445.880   40.144  222.369   8.5826  209.276   9.5912 13.09251 12.87063 
1 1 1   11    5   -4 o   34.685   1.2083   12.011   0.5889   11.656   1.0955   12.423   1.2735   34.133   1.6047   35.237   1.8070 -1.103767 2.416684 
1 1 1   11    5   -3 o  218.501   6.8000  476.324   20.461  427.902   35.167  543.697   48.931  205.744   8.5463  231.258   10.579 -25.51364 13.59999 
1 1 1   11    5   -2 o  228.564   7.3883  529.662   23.834  505.688   45.488  556.047   50.065  223.227   10.189  233.902   10.702 -10.67506 14.77658 
1 1 1   11    5   -1 o  243.281   7.8953  594.976   26.780  682.180   61.342  527.409   47.529  258.642   11.859  227.919   10.427 30.72322 15.79060 
1 1 1   11    5    0 o  150.908   4.6590  227.539   9.8064  245.626   22.171  213.195   17.584  156.175   7.0983  145.641   6.0366 10.53391 9.318069 
1 1 1   11    5    1 o  203.943   5.9914  417.653   17.162  458.587   37.659  383.381   31.530  212.980   8.8409  194.907   8.0886 18.07268 11.98274 
1 1 1   11    5    2 o  405.103   12.855  1719.19   73.586  1801.60  147.559  1637.22  146.786  415.198   17.770  395.008   18.580 20.18921 25.70962 
1 1 1   11    5    3 o   79.891   2.3853   63.456   2.6718   70.557   5.9335   57.639   4.8602   83.920   3.5352   75.863   3.2033 8.057808 4.770632 
1 1 1   11    5    4 o   91.042   2.8201   83.004   3.6255   90.126   7.5128   76.363   7.0068   94.813   3.9619   87.271   4.0144 7.542290 5.640180 
1 1 1   11    5    5 o  276.497   8.2372  784.356   32.183  761.240   62.471  808.919   66.381  272.410   11.466  280.585   11.829 -8.174652 16.47436 
1 1 1   11    5    6 o  264.488   8.3225  723.318   31.019  720.517   59.146  726.406   65.230  264.373   11.186  264.603   12.326 -0.2305603 16.64503 
1 1 1   11    5    7 o  198.909   6.1882  403.802   17.368  408.894   33.610  398.357   35.940  200.367   8.3871  197.451   9.1011 2.916611 12.37632 
1 1 1   11    5    8 f   81.516   2.5520   66.617   2.9261   65.369   5.4886   68.043   6.2672   80.716   3.4000   82.316   3.8068 -1.600060 5.104036 
1 1 1   11    5    9 o   75.033   2.4605   55.995   2.4961   53.418   4.1985   59.774   6.1559   72.977   2.8766   77.088   3.9928 -4.111412 4.921093 
1 1 1   11    5   10 o   20.842   1.0952   4.3397   0.3082   4.2986   0.5227   4.3987   0.7507   20.726   1.2611   20.958   1.7910 -0.2323666 2.190435 
1 1 1   11    5   11 o   62.919   2.0818   39.748   1.7961   39.705   3.1419   39.805   4.1929   62.916   2.4969   62.921   3.3319 -0.4776001E-02 4.163669 
1 1 1   11    5   12 o  114.104   3.8158  131.747   6.0174  128.307   10.632  136.231   13.863  112.601   4.7213  115.608   5.9959 -3.006912 7.631587 
1 1 1   11    5   13 o   58.825   2.0147   34.754   1.6425   34.239   2.9306   35.412   3.7369   58.371   2.5103   59.279   3.1520 -0.9083557 4.029497 
1 1 1   11    5   14 o   59.307   1.9816   33.281   1.4504   28.667   2.1521   42.819   4.4487   53.461   2.0128   65.154   3.4140 -11.69368 3.963161 
1 1 1   11    5   15 o   50.551   1.6286   25.710   1.1466   32.837   2.4468   19.424   2.1576   57.167   2.1400   43.935   2.4555 13.23233 3.257169 
1 1 1   11    5   16 o   42.381   1.4574   17.168   0.7965   14.647   1.2290   21.810   2.2633   38.216   1.6079   46.545   2.4313 -8.329376 2.914874 
1 1 1   11    5   17 o   28.319   1.1439   7.7428   0.4340   6.4896   0.7007   9.7817   1.1400   25.439   1.3772   31.199   1.8270 -5.759645 2.287897 
1 1 1   11    5   18 o   46.561   1.3418   22.016   0.8720   24.796   1.6850   19.035   1.8073   49.664   1.6963   43.457   2.0794 6.207787 2.683579 
1 1 1   11    5   19 o   9.0251   2.2314   0.7215   0.3247   0.6617   0.5060   0.8286   0.9064   8.2178   2.6819   9.8323   3.5671 -1.614506 4.462800 
1 1 1   11    5   20 o   62.519   1.8580   38.850   1.5882   33.916   2.6748   46.061   3.9093   57.861   2.3114   67.177   2.9097 -9.315907 3.716060 
1 1 1   11    5   21 o   15.067   1.8616   2.3446   0.3868   2.7137   0.8175   2.0131   0.7340   16.326   2.5036   13.807   2.7557 2.518576 3.723146 
1 1 1   11    5   22 o   37.119   1.1169   13.926   0.5851   15.209   1.1900   12.684   1.1511   38.813   1.5330   35.425   1.6247 3.388229 2.233799 
1 1 1   11    5   23 o   13.025   1.8555   1.8228   0.3333   2.1910   0.6451   1.4292   0.6896   14.598   2.2094   11.452   2.9817 3.145610 3.711082 
1 1 1   11    5   24 o   26.638   1.5615   7.2826   0.5860   8.2691   1.2456   6.4062   1.1066   28.340   2.1977   24.937   2.2188 3.402611 3.123016 
1 1 1   11    5   25 o   15.169   3.0000   2.6758   0.6466   3.0140   1.6015   2.4468   1.0844   15.748   4.7175   14.590   3.7074 1.157870 5.999925 
1 1 1   11    5   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6  -25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6  -24 o   11.000   3.5546   1.3124   0.8897   1.3124   0.8897  ?   ?    11.000   3.5546  ?   ?       ?      ? 
1 1 1   11    6  -23 o   13.832   2.8303   2.1500   0.5852   2.3189   1.0455   1.9352   1.3291   14.414   3.6268   13.251   4.3462 1.163435 5.660690 
1 1 1   11    6  -22 o   16.411   2.0746   2.8730   0.4570   2.9362   0.8119   2.7916   1.0455   16.872   2.4061   15.950   3.3803 0.9213839 4.149180 
1 1 1   11    6  -21 o   14.927   1.5583   2.2533   0.3264   1.9797   0.5950   2.5858   0.7229   13.941   2.1341   15.913   2.2714 -1.972551 3.116690 
1 1 1   11    6  -20 o   41.073   1.3976   16.875   0.8020   15.031   1.4347   19.213   1.8184   38.581   1.8593   43.564   2.0870 -4.983006 2.795157 
1 1 1   11    6  -19 o   33.348   1.2211   11.243   0.5714   11.873   1.0899   10.549   1.2012   34.352   1.5864   32.344   1.8568 2.007610 2.442273 
1 1 1   11    6  -18 o   50.414   1.5136   25.467   1.0551   24.134   1.8518   27.232   2.4524   48.945   1.8917   51.883   2.3634 -2.938374 3.027227 
1 1 1   11    6  -17 o   70.687   1.8787   50.849   1.8626   59.113   3.7703   42.780   3.6813   76.453   2.4658   64.922   2.8352 11.53075 3.757452 
1 1 1   11    6  -16 o   29.789   1.2636   8.8456   0.5156   12.684   1.1678   5.8112   0.9231   35.540   1.6429   24.037   1.9202 11.50316 2.527106 
1 1 1   11    6  -15 o   42.232   1.5690   17.622   0.9121   15.654   1.5626   20.381   2.1910   39.475   1.9793   44.990   2.4350 -5.514656 3.137949 
1 1 1   11    6  -14 o   24.666   1.2696   5.9498   0.4303   4.9937   0.7285   7.3293   1.0510   22.314   1.6323   27.017   1.9451 -4.702831 2.539259 
1 1 1   11    6  -13 o   54.624   1.8399   29.701   1.3561   28.361   2.2744   31.681   3.3588   53.159   2.1392   56.088   2.9942 -2.929081 3.679889 
1 1 1   11    6  -12 o   35.403   1.3362   11.799   0.5999   9.8373   0.9064   15.637   1.7739   31.339   1.4462   39.466   2.2474 -8.127470 2.672497 
1 1 1   11    6  -11 f   53.713   1.7083   28.273   1.2360   25.285   2.0353   32.893   3.1475   50.217   2.0265   57.210   2.7508 -6.992981 3.416694 
1 1 1   11    6  -10 o   24.386   1.0646   5.8350   0.3587   5.0104   0.6173   6.9790   0.8564   22.373   1.3795   26.400   1.6219 -4.026886 2.129247 
1 1 1   11    6   -9 o   75.456   2.3458   54.747   2.3207   46.595   3.6480   69.000   6.3784   68.143   2.6767   82.770   3.8531 -14.62738 4.691574 
1 1 1   11    6   -8 o  133.662   4.1211  172.214   7.1491  144.334   11.083  222.882   20.142  119.564   4.6347  147.760   6.8157 -28.19600 8.242200 
1 1 1   11    6   -7 o   86.625   2.6235   75.352   3.1700   74.489   5.7667   76.407   7.0401   86.117   3.3482   87.132   4.0399 -1.014816 5.247012 
1 1 1   11    6   -6 o   51.292   1.6180   26.171   1.1450   24.974   2.0019   27.771   2.6748   49.941   2.0043   52.643   2.5405 -2.701523 3.235961 
1 1 1   11    6   -5 o   32.153   1.1073   10.276   0.4982   12.785   1.0899   8.1634   0.9176   35.744   1.5247   28.561   1.6063 7.182446 2.214664 
1 1 1   11    6   -4 o  132.481   4.0851  175.875   7.6075  201.244   16.610  154.438   14.036  141.215   5.8813  123.747   5.6711 17.46812 8.170123 
1 1 1   11    6   -3 o  151.785   4.5767  229.889   9.5105  212.878   16.243  253.917   22.944  145.309   5.5893  158.261   7.2489 -12.95201 9.153473 
1 1 1   11    6   -2 o   91.681   2.8927   80.984   3.5323   67.888   5.6555  102.771   9.4091   82.268   3.4372  101.094   4.6536 -18.82517 5.785387 
1 1 1   11    6   -1 o  135.086   3.9689  183.928   7.5819  185.712   15.276  182.170   15.053  135.734   5.6271  134.439   5.5986 1.295349 7.937822 
1 1 1   11    6    0 o   99.185   2.9378   94.730   3.9249  123.808   10.232   76.635   6.3673  110.975   4.6101   87.396   3.6427 23.57803 5.875600 
1 1 1   11    6    1 o  106.213   3.1554  108.627   4.5124  142.543   11.784   87.579   7.3126  119.023   4.9501   93.403   3.9146 25.62040 6.310899 
1 1 1   11    6    2 o   83.639   2.4741   70.174   2.9264   70.479   5.8835   69.873   5.8223   83.818   3.5096   83.459   3.4881 0.3595886 4.948182 
1 1 1   11    6    3 o  153.918   4.5274  238.775   9.8222  254.557   20.931  224.822   18.507  158.646   6.5969  149.190   6.2024 9.455536 9.054736 
1 1 1   11    6    4 o  113.877   3.3535  130.217   5.3895  137.016   11.333  124.053   10.277  116.690   4.8561  111.065   4.6264 5.625069 6.707097 
1 1 1   11    6    5 o  139.765   4.1302  194.862   8.0500  223.377   18.423  172.733   14.297  148.652   6.1968  130.877   5.4621 17.77568 8.260394 
1 1 1   11    6    6 o   74.755   2.2367   55.860   2.3548   52.100   4.4042   60.180   5.0604   72.070   3.0555   77.440   3.2673 -5.370224 4.473429 
1 1 1   11    6    7 o   14.604   1.0680   2.0866   0.2146   1.4570   0.3726   2.9417   0.5060   12.065   1.5441   17.144   1.4759 -5.079312 2.135962 
1 1 1   11    6    8 o   53.885   1.7892   26.178   1.1936   19.602   1.7406   40.528   3.7981   44.236   1.9674   63.534   2.9890 -19.29834 3.578374 
1 1 1   11    6    9 o  118.249   3.9642  141.123   6.4539  135.814   11.266  148.243   15.109  115.880   4.8612  120.619   6.2631 -4.738152 7.928333 
1 1 1   11    6   10 o  132.687   4.3140  178.089   7.7493  171.527   13.113  187.570   18.946  130.119   5.0387  135.255   7.0038 -5.136642 8.627978 
1 1 1   11    6   11 o   38.977   1.4551   15.234   0.7898   15.231   1.4347   15.237   1.7573   38.984   1.8401   38.969   2.2547 0.1464081E-01 2.910263 
1 1 1   11    6   12 o   22.167   1.1443   4.9435   0.3406   5.0326   0.5783   4.8158   0.8286   22.419   1.2898   21.914   1.8905 0.5046902 2.288590 
1 1 1   11    6   13 o   40.793   1.5061   15.556   0.7773   12.679   1.1678   21.282   2.3245   35.570   1.6415   46.017   2.5257 -10.44710 3.012251 
1 1 1   11    6   14 o  101.842   3.0970  105.575   4.2350  104.212   7.1291  107.570   10.432  101.405   3.5152  102.279   5.0999 -0.8742523 6.194001 
1 1 1   11    6   15 o   39.595   1.3410   15.494   0.6989   14.625   1.1289   16.905   1.8351   38.194   1.4778   40.996   2.2381 -2.801945 2.682004 
1 1 1   11    6   16 o   63.308   1.9133   40.439   1.6513   39.900   2.8472   41.184   3.9316   62.915   2.2627   63.702   3.0859 -0.7874908 3.826587 
1 1 1   11    6   17 o   36.672   1.2968   13.489   0.6699   12.684   1.2568   14.408   1.4347   35.512   1.7695   37.832   1.8962 -2.319984 2.593585 
1 1 1   11    6   18 o   23.915   1.1352   5.7547   0.3673   5.7778   0.6284   5.7222   0.8842   23.994   1.3095   23.836   1.8547 0.1584301 2.270406 
1 1 1   11    6   19 o   36.272   1.2176   12.009   0.5539   8.9976   0.8175   18.340   1.7183   29.928   1.3657   42.615   2.0161 -12.68689 2.435115 
1 1 1   11    6   20 o   12.962   1.6236   1.6976   0.2729   1.5515   0.4449   1.9296   0.7062   12.399   1.7939   13.524   2.7066 -1.124850 3.247116 
1 1 1   11    6   21 o   33.839   1.1946   11.287   0.5446   9.9819   0.8953   13.313   1.3902   31.464   1.4228   36.215   1.9194 -4.750704 2.389233 
1 1 1   11    6   22 o   53.520   1.3528   29.414   1.0096   31.731   1.9018   26.793   2.1521   55.891   1.7014   51.149   2.1037 4.742207 2.705601 
1 1 1   11    6   23 o   23.456   1.2366   5.6816   0.3997   6.4062   0.7452   4.8436   0.8619   25.150   1.4814   21.761   1.9805 3.389263 2.473241 
1 1 1   11    6   24 o   19.239   2.7033   4.6799   0.6174   5.8278   0.9454   2.5191   1.7795   23.809   1.9853   14.668   5.0289 9.140553 5.406606 
1 1 1   11    6   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7  -25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7  -23 o   13.279   4.6513   0.0000   0.0000  ?   ?    1.9630   1.5293  ?   ?    13.279   4.6513      ?      ? 
1 1 1   11    7  -22 o   19.090   2.7504   4.3808   0.6612   5.4219   1.0621   2.6637   1.7517   22.936   2.3154   15.243   4.9897 7.692573 5.500722 
1 1 1   11    7  -21 o   16.956   1.6349   2.9530   0.3898   3.4533   0.8175   2.4969   0.7452   18.344   2.2281   15.568   2.3933 2.776499 3.269855 
1 1 1   11    7  -20 o   22.476   1.3518   5.1150   0.4286   4.6044   0.8175   5.6777   0.9009   21.298   1.9191   23.653   1.9043 -2.354982 2.703596 
1 1 1   11    7  -19 f   13.197   1.8256   1.8008   0.3337   1.4514   0.6284   2.1966   0.7118   11.696   2.7329   14.698   2.4214 -3.002606 3.651278 
1 1 1   11    7  -18 o   79.987   2.4631   65.265   2.6079   62.894   4.2763   68.972   6.6842   78.594   2.7205   81.380   4.1068 -2.785782 4.926163 
1 1 1   11    7  -17 f   15.172   1.3523   2.1333   0.2679   1.4792   0.4115   3.3532   0.7674   12.123   1.6972   18.221   2.1058 -6.098025 2.704647 
1 1 1   11    7  -16 o   36.123   1.2145   13.373   0.6038   16.015   1.1622   10.516   1.2568   39.937   1.4551   32.309   1.9449 7.627918 2.428978 
1 1 1   11    7  -15 o   50.249   1.5645   25.455   1.0756   25.419   1.8740   25.502   2.5247   50.268   1.8640   50.229   2.5131 0.3886414E-01 3.128983 
1 1 1   11    7  -14 o   40.995   1.3296   17.006   0.7565   18.140   1.3958   15.665   1.6516   42.519   1.6414   39.471   2.0921 3.047878 2.659161 
1 1 1   11    7  -13 o   88.364   2.7993   77.372   3.2482   70.385   5.1883   89.069   8.6862   83.454   3.1085   93.274   4.6563 -9.819626 5.598515 
1 1 1   11    7  -12 o   56.521   1.8763   32.408   1.4840   36.608   2.9028   28.016   3.0363   60.330   2.4058   52.712   2.8800 7.617905 3.752654 
1 1 1   11    7  -11 o   79.571   2.4193   63.968   2.7133   70.974   5.4942   57.133   5.3607   83.911   3.2738   75.230   3.5629 8.680397 4.838602 
1 1 1   11    7  -10 o   64.784   2.0648   42.293   1.8887   43.737   3.7091   40.795   3.8482   65.928   2.8130   63.641   3.0233 2.286442 4.129605 
1 1 1   11    7   -9 o   26.565   1.0858   7.0649   0.4050   8.4081   0.8508   5.8445   0.7730   28.976   1.4681   24.155   1.6000 4.821079 2.171528 
1 1 1   11    7   -8 o   75.432   2.3196   55.928   2.3659   50.009   3.9204   64.935   5.9669   70.574   2.7776   80.290   3.7158 -9.716431 4.639187 
1 1 1   11    7   -7 o   62.822   1.9186   39.655   1.6999   43.703   3.4478   35.718   3.3532   65.996   2.6121   59.647   2.8109 6.349297 3.837207 
1 1 1   11    7   -6 f   89.870   2.7003   81.467   3.4092   83.603   6.4562   79.076   7.2236   91.164   3.5410   88.577   4.0776 2.587608 5.400521 
1 1 1   11    7   -5 o   68.145   2.0820   46.438   1.9699   45.016   3.5145   48.252   4.4821   66.990   2.6232   69.300   3.2338 -2.310501 4.163980 
1 1 1   11    7   -4 o   37.796   1.3272   12.443   0.6037   8.7974   0.8564   21.154   2.0464   29.647   1.4443   45.945   2.2270 -16.29750 2.654373 
1 1 1   11    7   -3 o   76.801   2.4151   58.206   2.5503   51.850   4.3598   67.165   6.1448   71.876   3.0328   81.726   3.7594 -9.849686 4.830228 
1 1 1   11    7   -2 o   44.714   1.3913   19.650   0.8622   23.528   2.0353   16.800   1.4959   48.466   2.0997   40.962   1.8259 7.504406 2.782594 
1 1 1   11    7   -1 f   59.252   1.7781   35.133   1.4873   33.566   2.8472   36.847   3.1141   57.874   2.4598   60.630   2.5681 -2.756702 3.556116 
1 1 1   11    7    0 o   29.908   1.0239   8.8790   0.4297   7.8687   0.7841   10.104   0.9509   28.042   1.3981   31.775   1.4963 -3.733025 2.047850 
1 1 1   11    7    1 o  198.352   5.9122  398.444   16.351  456.112   37.431  353.713   29.034  210.634   8.8852  186.071   7.8017 24.56248 11.82431 
1 1 1   11    7    2 o   81.219   2.4013   65.438   2.7187   74.983   6.2338   58.056   4.8213   86.385   3.6082   76.053   3.1697 10.33180 4.802687 
1 1 1   11    7    3 o  188.443   5.6108  363.864   14.949  370.874   30.440  357.100   29.373  190.187   8.0028  186.700   7.8663 3.487213 11.22155 
1 1 1   11    7    4 o  101.555   2.9987  103.688   4.2952  109.717   9.0921   98.289   8.1412  104.325   4.3576   98.784   4.1207 5.540474 5.997384 
1 1 1   11    7    5 o   76.452   2.2861   58.713   2.4712   59.886   5.0215   57.578   4.8658   77.201   3.2522   75.703   3.2137 1.497910 4.572195 
1 1 1   11    7    6 o   43.166   1.3777   17.804   0.7981   14.119   1.2846   23.851   2.1076   37.549   1.7105   48.783   2.1602 -11.23389 2.755374 
1 1 1   11    7    7 o   36.594   1.2635   13.390   0.6522   14.909   1.3624   11.995   1.2512   38.582   1.7656   34.605   1.8078 3.976505 2.526979 
1 1 1   11    7    8 o  136.618   4.3400  183.075   7.9194  153.987   12.746  230.806   20.915  123.225   5.1717  150.012   6.9710 -26.78672 8.679916 
1 1 1   11    7    9 o  117.571   3.9239  141.380   6.4519  145.084   12.006  137.077   13.947  119.452   5.0255  115.690   6.0277 3.761749 7.847806 
1 1 1   11    7   10 o  182.711   6.3868  352.819   16.002  336.986   27.727  374.428   37.842  179.383   7.7284  186.039   10.170 -6.656265 12.77367 
1 1 1   11    7   11 o  138.471   4.4773  198.767   8.6628  216.387   16.521  179.345   18.212  145.357   5.6831  131.586   6.9202 13.77119 8.954694 
1 1 1   11    7   12 o   37.975   1.3852   13.669   0.6654   11.639   1.0065   17.628   1.9630   34.079   1.4768   41.871   2.3441 -7.792168 2.770499 
1 1 1   11    7   13 f   57.441   1.7916   33.323   1.3984   33.827   2.4190   32.631   3.3143   58.023   2.0845   56.860   2.9145 1.163219 3.583196 
1 1 1   11    7   14 o   59.791   1.7722   35.500   1.4001   33.582   2.2744   38.571   3.6424   57.811   1.9671   61.770   2.9483 -3.959812 3.544329 
1 1 1   11    7   15 o   16.078   1.3536   2.6662   0.2800   2.8806   0.4616   2.3356   0.7118   16.945   1.3619   15.212   2.3397 1.733801 2.707177 
1 1 1   11    7   16 o   33.216   1.1563   11.215   0.5323   14.075   1.0844   8.4582   1.0455   37.440   1.4482   28.991   1.8030 8.448584 2.312606 
1 1 1   11    7   17 o   7.2483   1.8847   0.4091   0.2444   0.5060   0.3837   0.2391   0.6729   7.1863   2.3353   7.3103   2.9588 -0.1239595 3.769318 
1 1 1   11    7   18 o   51.483   1.4636   26.129   0.9954   23.795   1.6015   29.962   2.6303   48.618   1.6471   54.348   2.4199 -5.729591 2.927216 
1 1 1   11    7   19 o   37.845   1.2575   14.287   0.6588   13.107   1.1511   15.865   1.5404   36.073   1.5955   39.618   1.9440 -3.545212 2.514957 
1 1 1   11    7   20 o   61.332   1.6719   38.524   1.4098   38.843   2.4913   38.109   3.2476   61.812   2.0152   60.852   2.6684 0.9605331 3.343880 
1 1 1   11    7   21 o   20.678   1.1974   4.2728   0.3367   3.9316   0.5672   4.7713   0.8286   19.721   1.4381   21.635   1.9149 -1.914085 2.394783 
1 1 1   11    7   22 o   13.976   1.9454   2.0402   0.3743   1.2456   0.6617   3.0752   0.8619   10.721   2.9803   17.231   2.5012 -6.509379 3.890814 
1 1 1   11    7   23 f   35.917   1.7108   13.168   1.2290   13.168   1.2290  ?   ?    35.917   1.7108  ?   ?       ?      ? 
1 1 1   11    7   24 o   27.716   2.3625   7.9680   0.6312   7.4238   0.8397   9.6148   2.5413   26.945   1.5582   28.487   4.4606 -1.542109 4.724913 
1 1 1   11    7   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8  -23 o   26.553   3.1623   7.7241   1.6794   7.7241   1.6794  ?   ?    26.553   3.1623  ?   ?       ?      ? 
1 1 1   11    8  -22 o   8.7520   2.6206   0.2504   0.5550   0.2002   1.0121   0.3114   1.2290   8.3085   3.5185   9.1955   3.8848 -0.8869610 5.241261 
1 1 1   11    8  -21 o   15.436   2.3810   2.7606   0.4417   3.1642   0.6562   1.9296   1.3513   17.614   1.8627   13.259   4.3825 4.354879 4.761904 
1 1 1   11    8  -20 o   24.654   1.1603   6.1810   0.4032   6.7621   0.8063   5.5998   0.8063   25.833   1.5607   23.476   1.7174 2.357063 2.320582 
1 1 1   11    8  -19 o   10.047   1.7722   1.0790   0.2767   1.5793   0.4727   0.3726   0.6673   12.476   1.8944   7.6187   2.9956 4.857221 3.544317 
1 1 1   11    8  -18 o   16.492   1.4706   2.8066   0.3297   3.1364   0.5950   2.3968   0.7396   17.635   1.6870   15.349   2.4093 2.286028 2.941234 
1 1 1   11    8  -17 o   13.212   1.4920   1.6053   0.2521   1.1511   0.3781   2.5135   0.7563   10.686   1.7693   15.738   2.4028 -5.051785 2.983907 
1 1 1   11    8  -16 o   85.006   2.2461   74.429   2.6492   77.302   4.8380   70.952   5.8556   87.076   2.7780   82.936   3.5302 4.139977 4.492193 
1 1 1   11    8  -15 f   23.702   1.1121   5.3861   0.3464   4.5210   0.5450   6.8955   0.9509   21.229   1.2836   26.175   1.8164 -4.946709 2.224183 
1 1 1   11    8  -14 o   45.959   1.4882   20.787   0.9059   18.963   1.4625   23.756   2.3801   43.437   1.6835   48.481   2.4546 -5.044403 2.976475 
1 1 1   11    8  -13 o   16.212   1.4426   2.1397   0.2615   0.8230   0.3615   5.5832   0.9454   8.8672   2.0732   23.557   2.0065 -14.69001 2.885178 
1 1 1   11    8  -12 o   49.531   1.6725   24.535   1.1378   23.567   1.9741   25.853   2.6859   48.427   2.0383   50.634   2.6523 -2.207752 3.345005 
1 1 1   11    8  -11 o   34.309   1.2866   11.931   0.5996   12.579   1.0510   11.072   1.3958   35.424   1.4835   33.194   2.1024 2.229725 2.573127 
1 1 1   11    8  -10 o   21.780   1.1613   4.5783   0.3184   8.7863   0.8286   1.9519   0.5172   29.613   1.3990   13.947   1.8540 15.66563 2.322643 
1 1 1   11    8   -9 o   38.861   1.4174   14.414   0.7061   12.401   1.0844   18.173   2.0242   35.183   1.5411   42.538   2.3792 -7.355362 2.834709 
1 1 1   11    8   -8 o  132.441   4.0614  177.464   7.3600  164.092   12.562  196.384   17.773  126.916   4.9490  137.967   6.4409 -11.05082 8.122709 
1 1 1   11    8   -7 o  116.613   3.5476  138.343   5.7589  135.414   10.388  141.987   12.924  115.453   4.4987  117.773   5.4867 -2.320145 7.095207 
1 1 1   11    8   -6 o   57.434   1.7590   32.904   1.4184   39.221   3.0863   27.532   2.6248   62.503   2.4689   52.364   2.5063 10.13882 3.518086 
1 1 1   11    8   -5 o   68.827   2.1641   45.698   2.0243   61.626   5.1605   35.417   3.3310   78.269   3.2967   59.385   2.8046 18.88467 4.328242 
1 1 1   11    8   -4 o   52.606   1.6966   27.324   1.2446   33.688   2.8528   22.399   2.2077   57.951   2.4614   47.261   2.3356 10.68936 3.393132 
1 1 1   11    8   -3 o  180.978   5.4155  337.201   13.859  340.523   27.971  333.939   27.471  181.839   7.6912  180.117   7.6259 1.722366 10.83093 
1 1 1   11    8   -2 o  108.420   3.2091  117.997   4.8836  108.065   8.9420  129.948   10.760  103.476   4.3208  113.363   4.7460 -9.886490 6.418221 
1 1 1   11    8   -1 o   72.051   2.1518   51.614   2.1674   58.662   4.8992   46.022   3.8871   76.399   3.2063   67.703   2.8707 8.695854 4.303644 
1 1 1   11    8    0 o  110.101   3.2609  122.334   5.0703  127.534   10.566  117.536   9.7483  112.325   4.7032  107.877   4.5183 4.448433 6.521859 
1 1 1   11    8    1 o  150.660   4.4805  229.727   9.4607  208.940   17.189  255.174   21.043  143.288   5.9980  158.032   6.6577 -14.74368 8.961054 
1 1 1   11    8    2 o  133.419   3.9490  179.633   7.3956  164.642   13.546  197.657   16.288  127.423   5.3155  139.415   5.8415 -11.99248 7.897988 
1 1 1   11    8    3 o   46.963   1.4525   22.084   0.9638   21.293   1.8685   22.928   1.9908   46.096   2.0267   47.831   2.0811 -1.734276 2.904910 
1 1 1   11    8    4 o   39.352   1.2576   15.243   0.6866   13.140   1.1956   18.079   1.6127   36.224   1.6503   42.479   1.8982 -6.255074 2.515247 
1 1 1   11    8    5 o   52.560   1.7745   27.380   1.3028   31.909   2.9640   23.829   2.3245   56.381   2.6285   48.738   2.3846 7.642376 3.549028 
1 1 1   11    8    6 o  121.867   3.8436  148.973   6.4484  133.846   11.077  170.047   15.432  114.826   4.8236  128.908   5.9855 -14.08234 7.687189 
1 1 1   11    8    7 o   66.915   2.1216   44.840   1.9824   42.424   3.5757   47.846   4.4487   64.941   2.7530   68.889   3.2289 -3.948448 4.243231 
1 1 1   11    8    8 o   35.595   1.3763   11.836   0.6210   9.6204   0.9342   16.227   1.8518   30.990   1.5073   40.201   2.3032 -9.211178 2.752554 
1 1 1   11    8    9 o   93.901   3.3179   87.064   4.2028   75.473   6.9011  105.118   10.749   86.352   3.9959  101.450   5.2978 -15.09785 6.635793 
1 1 1   11    8   10 o   36.002   1.4594   12.495   0.6972   10.588   1.1122   15.698   1.8685   32.492   1.7115   39.511   2.3645 -7.019550 2.918889 
1 1 1   11    8   11 o   44.219   1.5899   15.983   0.7463   11.506   0.9843   30.023   3.0863   33.881   1.4526   54.556   2.8286 -20.67530 3.179734 
1 1 1   11    8   12 o   43.412   1.5067   17.990   0.8360   15.409   1.2790   22.861   2.4134   39.193   1.6317   47.632   2.5334 -8.439114 3.013417 
1 1 1   11    8   13 o   54.452   1.6749   28.721   1.1615   25.575   1.7851   34.583   3.3254   50.452   1.7691   58.452   2.8446 -7.999348 3.349815 
1 1 1   11    8   14 o   69.680   2.0378   49.659   1.9462   52.206   3.4700   46.406   4.4321   71.882   2.4137   67.478   3.2841 4.404503 4.075673 
1 1 1   11    8   15 f   58.113   1.6216   33.773   1.2681   32.248   2.1187   36.046   3.1586   56.594   1.8718   59.632   2.6484 -3.037903 3.243119 
1 1 1   11    8   16 o   33.033   1.1810   10.894   0.5352   10.338   0.9231   11.661   1.2735   32.068   1.4393   33.998   1.8728 -1.929649 2.361991 
1 1 1   11    8   17 o   40.491   1.2028   16.759   0.6679   18.501   1.2178   14.642   1.4792   42.902   1.4193   38.081   1.9422 4.821430 2.405536 
1 1 1   11    8   18 o   34.628   1.1827   11.926   0.5454   11.283   0.8953   12.929   1.3958   33.501   1.3362   35.754   1.9519 -2.253059 2.365494 
1 1 1   11    8   19 o   20.513   1.2492   4.1611   0.3401   3.7870   0.5505   4.7657   0.8897   19.381   1.4203   21.645   2.0554 -2.264072 2.498361 
1 1 1   11    8   20 o   21.770   1.1845   4.5589   0.3462   3.3922   0.5561   6.4840   0.9176   18.303   1.5191   25.237   1.8179 -6.934229 2.369053 
1 1 1   11    8   21 o   26.185   1.2929   6.9628   0.4700   6.7621   0.8397   7.2181   1.0677   25.809   1.6268   26.560   2.0099 -0.7516041 2.585778 
1 1 1   11    8   22 o   6.8474   2.1827  -0.0530   0.2975  -0.1668   0.3948   0.2947   1.2067   4.5950   2.0629   9.0998   3.8471 -4.504872 4.365317 
1 1 1   11    8   23 o   17.600   2.1173   3.7791   0.4361   4.8213   0.7174   2.1632   1.1122   21.676   1.6547   13.525   3.8980 8.151307 4.234649 
1 1 1   11    8   24 o   21.057   2.6196   5.5209   0.5536   5.9947   0.7897   4.4098   1.8518   24.087   1.6392   18.026   4.9761 6.060129 5.239134 
1 1 1   11    9  -23 o   11.313   2.8433   1.3235   0.4381   1.1011   0.5783   2.0186   1.8073   9.8646   2.8006   12.761   4.9491 -2.896850 5.686558 
1 1 1   11    9  -22 o   20.114   2.8164   5.0227   0.5722   5.4608   0.7952   3.8982   2.0409   23.050   1.7250   17.177   5.3622 5.872177 5.632826 
1 1 1   11    9  -21 o   15.280   2.3939   2.5732   0.4172   2.6081   0.5950   2.4913   1.3958   15.954   1.8648   14.607   4.4097 1.347399 4.787823 
1 1 1   11    9  -20 o   12.980   2.4545   1.8123   0.4132   1.7906   0.6117   1.8573   1.2735   12.961   2.4491   13.000   4.2543 -0.3913116E-01 4.908935 
1 1 1   11    9  -19 o   15.382   1.8003   2.4194   0.3509   2.1854   0.5561   2.8194   0.9509   14.632   1.9003   16.132   3.0582 -1.500463 3.600540 
1 1 1   11    9  -18 o   36.487   1.1490   13.537   0.5875   14.920   1.1400   12.067   1.2123   38.453   1.4823   34.520   1.7559 3.933250 2.297925 
1 1 1   11    9  -17 o   9.2401   1.9514   0.7528   0.2704   0.2780   0.4226   1.5960   0.7507   6.2787   2.4031   12.201   3.0753 -5.922779 3.902857 
1 1 1   11    9  -16 o   32.089   1.2330   10.400   0.5431   10.516   0.9565   10.249   1.2568   32.332   1.4791   31.846   1.9732 0.4860878 2.466037 
1 1 1   11    9  -15 o   24.392   1.3622   6.2947   0.4351   9.0087   0.8731   3.5979   0.8675   29.937   1.4582   18.847   2.3014 11.08990 2.724436 
1 1 1   11    9  -14 o   64.534   1.7287   42.372   1.5635   49.926   3.1864   35.095   3.0696   70.264   2.2675   58.804   2.6101 11.45985 3.457418 
1 1 1   11    9  -13 o   23.707   1.2120   5.5860   0.3921   5.2328   0.6673   6.0892   0.9509   22.827   1.4616   24.586   1.9339 -1.758566 2.424091 
1 1 1   11    9  -12 o   24.383   1.1474   6.0247   0.3710   6.2338   0.6228   5.7166   0.9176   24.933   1.2490   23.832   1.9250 1.101458 2.294721 
1 1 1   11    9  -11 o   47.151   1.4963   21.752   0.9274   19.630   1.4792   25.319   2.4857   44.214   1.6728   50.088   2.4814 -5.874569 2.992557 
1 1 1   11    9  -10 o   46.080   1.4446   20.176   0.8636   16.683   1.3346   26.581   2.4468   40.779   1.6364   51.381   2.3810 -10.60252 2.889157 
1 1 1   11    9   -9 o   44.252   1.3822   19.192   0.8269   17.039   1.3680   22.483   2.0909   41.215   1.6596   47.288   2.2108 -6.073223 2.764380 
1 1 1   11    9   -8 o   65.297   1.9613   40.856   1.6667   34.261   2.5914   52.745   4.6712   58.377   2.2195   72.216   3.2341 -13.83987 3.922508 
1 1 1   11    9   -7 o   38.436   1.2941   14.242   0.6592   12.156   1.0510   17.750   1.7684   34.829   1.5088   42.044   2.1030 -7.215649 2.588277 
1 1 1   11    9   -6 o   71.021   2.3340   50.728   2.3372   54.113   4.9659   47.718   4.4154   73.237   3.3903   68.805   3.2086 4.431923 4.667905 
1 1 1   11    9   -5 o  157.915   5.0196  258.263   11.136  251.565   20.748  266.023   24.040  156.061   6.6474  159.769   7.5233 -3.708572 10.03930 
1 1 1   11    9   -4 o  120.638   3.5944  148.412   6.1318  147.136   12.156  149.711   12.373  120.126   5.0598  121.150   5.1065 -1.024818 7.188701 
1 1 1   11    9   -3 o   52.431   1.6303   25.981   1.1317   36.502   3.1086   19.958   1.7795   60.258   2.5794   44.604   1.9948 15.65403 3.260689 
1 1 1   11    9   -2 o  136.150   4.0738  189.219   7.7932  206.927   17.044  174.301   14.358  141.834   6.0085  130.466   5.5027 11.36751 8.147512 
1 1 1   11    9   -1 f   45.961   1.4157   21.166   0.9189   22.027   1.9130   20.370   1.7684   46.856   2.0413   45.065   1.9620 1.791473 2.831332 
1 1 1   11    9    0 o   23.062   0.9813   5.1657   0.3101   3.5924   0.5283   7.4016   0.7507   18.939   1.3947   27.186   1.3807 -8.246531 1.962546 
1 1 1   11    9    1 o  107.876   3.2186  117.274   4.8631  131.393   10.866  105.835   8.8029  113.615   4.7819  102.137   4.3094 11.47813 6.437215 
1 1 1   11    9    2 o   94.119   2.7927   89.635   3.7151   92.061   7.6240   87.329   7.2459   95.346   3.9981   92.891   3.9002 2.454811 5.585354 
1 1 1   11    9    3 o   91.762   2.7360   85.181   3.5496   83.859   6.9790   86.550   7.2236   91.047   3.8326   92.476   3.9057 -1.429123 5.472042 
1 1 1   11    9    4 o  120.718   3.6199  144.816   5.9904  122.101   10.099  177.938   14.725  109.611   4.6066  131.825   5.5852 -22.21464 7.239805 
1 1 1   11    9    5 o  112.308   3.3623  128.128   5.3346  133.301   11.061  123.308   10.304  114.465   4.8315  110.150   4.6774 4.314980 6.724677 
1 1 1   11    9    6 o   66.235   1.9975   44.109   1.8691   42.919   3.6146   45.383   3.8704   65.320   2.7669   67.151   2.8819 -1.831696 3.995066 
1 1 1   11    9    7 o   42.436   1.6260   15.075   0.7694   10.755   1.0399   27.365   2.9584   32.756   1.5873   52.115   2.8383 -19.35948 3.252038 
1 1 1   11    9    8 o   26.905   1.0566   7.2756   0.3994   7.5851   0.7618   6.9345   0.8397   27.512   1.3846   26.297   1.5966 1.215433 2.113295 
1 1 1   11    9    9 o   22.277   1.2169   5.0763   0.3673   5.6443   0.6562   4.3542   0.8341   23.733   1.3825   20.821   2.0032 2.912159 2.433889 
1 1 1   11    9   10 o   44.324   1.6138   17.333   0.8403   13.102   1.1789   27.832   2.9250   36.138   1.6311   52.511   2.7852 -16.37269 3.227676 
1 1 1   11    9   11 o   96.816   2.9221   93.418   3.7075   84.298   5.9001  108.838   9.9763   91.103   3.2382  102.529   4.8651 -11.42580 5.844215 
1 1 1   11    9   12 o   16.454   1.4328   2.9302   0.2924   3.6480   0.5172   1.9964   0.6729   19.069   1.3561   13.840   2.5245 5.228892 2.865669 
1 1 1   11    9   13 o   21.487   1.2579   4.3563   0.3606   3.0418   0.5728   6.5897   0.9732   17.394   1.6464   25.579   1.9022 -8.184977 2.515792 
1 1 1   11    9   14 o   44.598   1.3434   18.291   0.7238   14.837   1.0455   26.064   2.3523   38.440   1.3598   50.755   2.3173 -12.31491 2.686791 
1 1 1   11    9   15 o   49.342   1.3959   24.317   0.9192   23.272   1.5181   25.919   2.3300   48.096   1.5782   50.587   2.3030 -2.490299 2.791877 
1 1 1   11    9   16 o   39.626   1.2617   14.924   0.6368   12.512   0.9676   19.569   1.8629   35.283   1.3712   43.970   2.1184 -8.687500 2.523442 
1 1 1   11    9   17 o   16.713   1.4014   2.7621   0.3032   2.5525   0.4782   3.1252   0.8286   15.915   1.5025   17.510   2.3660 -1.595681 2.802733 
1 1 1   11    9   18 o   12.834   1.6788   1.6960   0.2788   1.6182   0.4560   1.8184   0.7174   12.637   1.8042   13.031   2.8316 -0.3946371 3.357607 
1 1 1   11    9   19 o   9.9959   1.9767   1.0346   0.3330   1.6293   0.5450   0.1001   0.8564   12.397   2.2835   7.5945   3.2272 4.802819 3.953405 
1 1 1   11    9   20 o   35.664   1.3852   12.827   0.6837   11.528   1.1900   14.581   1.6071   33.644   1.7686   37.683   2.1324 -4.039295 2.770361 
1 1 1   11    9   21 o   19.784   1.7314   4.1184   0.4342   4.2374   0.6951   3.9204   1.1567   20.376   1.7057   19.192   3.0134 1.184050 3.462715 
1 1 1   11    9   22 o   9.8316   2.2701   0.9424   0.3884   1.3791   0.5728   0.0222   1.2067   11.188   2.6058   8.4749   3.7178 2.713419 4.540109 
1 1 1   11    9   23 o   36.100   1.6314   14.000   0.7773   14.503   1.3068   13.263   1.9185   37.382   1.7479   34.817   2.7551 2.564133 3.262809 
1 1 1   11   10  -22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10  -21 o   15.159   2.2413   2.8293   0.4624   3.8926   0.7730   1.2456   1.1511   19.381   1.9942   10.937   4.0147 8.444036 4.482687 
1 1 1   11   10  -20 o   22.445   2.5194   5.3456   0.5486   5.0771   0.7452   6.0948   2.0798   22.304   1.6705   22.585   4.7539 -0.2810726 5.038864 
1 1 1   11   10  -19 o   23.556   1.6292   5.6738   0.4682   5.5387   0.7118   5.9335   1.3680   23.364   1.5232   23.747   2.8803 -0.3824139 3.258328 
1 1 1   11   10  -18 o   11.343   1.8735   1.4872   0.3201   2.2021   0.4949   0.1779   0.9064   14.723   1.6808   7.9632   3.3488 6.759642 3.746979 
1 1 1   11   10  -17 o   46.832   1.2086   22.557   0.7833   26.653   1.5181   18.190   1.6182   51.370   1.4777   42.295   1.9130 9.074764 2.417262 
1 1 1   11   10  -16 o   35.203   1.1912   12.782   0.5764   15.537   1.1177   9.8484   1.1900   39.255   1.4237   31.151   1.9101 8.104212 2.382318 
1 1 1   11   10  -15 f   29.533   1.1408   8.7886   0.4570   8.7863   0.7841   8.7918   1.0955   29.565   1.3261   29.501   1.8567 0.6393051E-01 2.281636 
1 1 1   11   10  -14 o   74.409   1.9650   56.877   2.0450   62.827   3.9427   50.465   4.2485   78.617   2.5075   70.200   3.0260 8.417305 3.929953 
1 1 1   11   10  -13 o   16.958   1.5923   3.1775   0.3261   4.0094   0.5672   2.0520   0.7674   19.974   1.4199   13.942   2.8506 6.032076 3.184671 
1 1 1   11   10  -12 o   21.453   1.1245   4.2577   0.3113   3.1586   0.4727   6.3784   0.9120   17.739   1.3323   25.167   1.8119 -7.428259 2.249006 
1 1 1   11   10  -11 o   25.222   1.1555   6.6161   0.3881   7.7853   0.6951   5.1383   0.8786   27.859   1.2475   22.584   1.9453 5.275639 2.310920 
1 1 1   11   10  -10 o   20.836   0.9941   4.3652   0.2870   4.4321   0.5172   4.2819   0.6451   21.024   1.2299   20.648   1.5621 0.3762817 1.988178 
1 1 1   11   10   -9 o   18.704   1.1215   3.5999   0.2798   5.2996   0.5950   2.0909   0.5283   22.988   1.2942   14.419   1.8319 8.569102 2.242922 
1 1 1   11   10   -8 o   27.358   1.0181   7.5450   0.3870   9.6315   0.8119   5.6443   0.7396   30.998   1.3096   23.718   1.5591 7.279945 2.036155 
1 1 1   11   10   -7 o   35.652   1.2071   12.630   0.5990   11.578   1.0621   13.991   1.3735   33.976   1.5631   37.329   1.8398 -3.352581 2.414128 
1 1 1   11   10   -6 o   27.122   1.0843   7.4069   0.4129   8.5416   0.8341   6.2950   0.8175   29.192   1.4287   25.052   1.6315 4.140207 2.168637 
1 1 1   11   10   -5 o  112.712   3.3854  129.681   5.3417  123.708   9.7483  136.921   11.817  110.052   4.4290  115.372   5.1212 -5.320915 6.770719 
1 1 1   11   10   -4 o   55.494   1.6320   30.475   1.2584   35.979   2.9362   26.348   2.2021   59.786   2.4555   51.201   2.1505 8.585388 3.264080 
1 1 1   11   10   -3 o   78.908   2.2493   62.050   2.4706   72.314   5.7111   54.225   4.3542   84.523   3.3784   73.292   2.9704 11.23112 4.498559 
1 1 1   11   10   -2 o   65.395   1.9805   41.344   1.7474   54.252   4.5377   33.260   2.8416   73.298   3.0954   57.492   2.4713 15.80596 3.960906 
1 1 1   11   10   -1 o   55.550   1.6975   30.892   1.3271   33.660   2.8694   28.511   2.4690   57.844   2.4803   53.256   2.3181 4.587887 3.394956 
1 1 1   11   10    0 o   45.429   1.4347   19.405   0.8604   27.888   2.3856   14.620   1.3457   52.679   2.2643   38.179   1.7624 14.50060 2.869362 
1 1 1   11   10    1 o   40.711   1.2966   16.624   0.7463   16.299   1.4681   16.961   1.5181   40.307   1.8211   41.115   1.8462 -0.8082504 2.593263 
1 1 1   11   10    2 o   67.225   2.0218   45.298   1.9091   49.843   4.1874   41.490   3.5089   70.281   2.9790   64.168   2.7342 6.113144 4.043544 
1 1 1   11   10    3 o   52.276   1.5359   27.222   1.1240   24.490   2.0297   30.613   2.5191   49.376   2.0554   55.175   2.2828 -5.799099 3.071775 
1 1 1   11   10    4 o   42.005   1.2977   15.968   0.6919   25.569   2.1131   11.294   1.0288   50.445   2.0945   33.564   1.5326 16.88147 2.595306 
1 1 1   11   10    5 o   40.355   1.3089   15.861   0.7270   21.048   1.7684   12.240   1.2345   45.785   1.9312   34.926   1.7674 10.85944 2.617821 
1 1 1   11   10    6 o   64.583   1.8654   41.552   1.6817   36.785   2.9973   47.646   3.8315   60.442   2.4795   68.725   2.7875 -8.283581 3.730742 
1 1 1   11   10    7 o   98.018   2.9984   94.509   3.9270   79.844   6.3283  118.492   10.349   88.677   3.5682  107.360   4.8197 -18.68301 5.996815 
1 1 1   11   10    8 o   76.606   2.3429   59.450   2.4852   58.562   4.4265   60.586   5.6666   76.085   2.9089   77.126   3.6736 -1.040848 4.685818 
1 1 1   11   10    9 o   64.024   1.8773   41.250   1.6802   38.938   3.0418   44.104   3.7536   62.087   2.4497   65.962   2.8453 -3.875225 3.754539 
1 1 1   11   10   10 o   46.830   1.3721   21.665   0.8539   20.103   1.3902   24.151   2.2132   44.739   1.5537   48.920   2.2621 -4.180592 2.744285 
1 1 1   11   10   11 o   27.219   1.1199   7.3688   0.4100   7.0346   0.6840   7.8687   1.0232   26.479   1.2916   27.959   1.8298 -1.479910 2.239729 
1 1 1   11   10   12 o   39.611   1.2624   15.948   0.6812   16.822   1.2012   14.803   1.5737   40.920   1.4677   38.302   2.0544 2.618053 2.524807 
1 1 1   11   10   13 o   16.713   1.3390   2.4784   0.2817   1.3680   0.4171   4.7880   0.8675   11.650   1.7900   21.775   1.9920 -10.12491 2.678049 
1 1 1   11   10   14 o   50.924   1.4488   26.368   1.0129   27.354   1.8017   25.102   2.3133   52.097   1.7292   49.750   2.3250 2.347034 2.897523 
1 1 1   11   10   15 o   46.282   1.3811   21.652   0.8778   21.587   1.5404   21.738   2.0409   46.273   1.6644   46.292   2.2043 -0.1889420E-01 2.762151 
1 1 1   11   10   16 o   31.696   1.2030   10.472   0.5162   13.146   0.9898   7.5573   1.0788   36.119   1.3702   27.274   1.9778 8.845673 2.406068 
1 1 1   11   10   17 o   35.633   1.1697   13.139   0.5686   17.217   1.1455   9.1199   1.1289   41.311   1.3865   29.955   1.8842 11.35510 2.339394 
1 1 1   11   10   18 o   31.691   1.2636   10.533   0.5238   11.795   0.8953   8.7529   1.2623   34.179   1.3097   29.203   2.1613 4.975178 2.527154 
1 1 1   11   10   19 o   21.163   2.8054   5.1536   0.5477   5.3385   0.7340   4.6100   2.1576   22.921   1.6012   19.405   5.3774 3.515799 5.610706 
1 1 1   11   10   20 o   4.8949   2.2722  -0.4282   0.5338  -0.4282   0.5338  ?   ?    4.8949   2.2722  ?   ?       ?      ? 
1 1 1   11   10   21 o   6.3171   2.7386  -0.0111   0.6395  -0.0111   0.6395  ?   ?    6.3171   2.7386  ?   ?       ?      ? 
1 1 1   11   10   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    0 o   79.483   3.1879   63.640   3.5626   58.462   6.5841   69.745   7.7630   76.017   4.3307   82.949   4.6794 -6.931992 6.375836 
1 1 1   11   11    1 o   21.125   0.9311   4.3663   0.2719   5.4831   0.6506   3.5645   0.4671   23.388   1.3910   18.862   1.2383 4.525692 1.862278 
1 1 1   11   11    2 f   44.909   1.2818   19.989   0.8027   17.484   1.4236   23.228   1.8407   41.735   1.7055   48.082   1.9141 -6.346897 2.563683 
1 1 1   11   11    3 o   31.358   1.0769   9.1807   0.4478   14.642   1.2234   6.0280   0.7062   38.198   1.6014   24.518   1.4403 13.68079 2.153781 
1 1 1   11   11    4 o   40.291   1.1893   16.207   0.6739   14.642   1.2456   18.051   1.4681   38.189   1.6309   42.392   1.7316 -4.202518 2.378667 
1 1 1   11   11    5 o   35.158   1.0918   12.322   0.5392   13.930   1.1845   10.977   0.9898   37.245   1.5901   33.071   1.4966 4.174473 2.183608 
1 1 1   11   11    6 o   72.400   2.0713   53.150   2.1107   52.250   3.9761   54.169   4.4988   71.805   2.7687   72.996   3.0815 -1.191177 4.142621 
1 1 1   11   11    7 o   12.130   1.3990   1.5163   0.2284   1.0232   0.4282   2.0798   0.4894   9.8772   2.2215   14.384   1.7011 -4.506405 2.798021 
1 1 1   11   11    8 o   41.670   1.1930   17.432   0.6979   17.044   1.2957   17.884   1.5126   41.185   1.5730   42.156   1.7940 -0.9716034 2.385983 
1 1 1   11   11    9 o   44.330   1.2501   19.690   0.7747   18.863   1.4069   20.703   1.7239   43.319   1.6239   45.341   1.9010 -2.021267 2.500187 
1 1 1   11   11   10 f   21.446   1.0934   4.3978   0.3168   3.0251   0.5172   6.5674   0.8175   17.346   1.4908   25.547   1.5999 -8.201126 2.186815 
1 1 1   11   11   11 o   45.421   1.3436   21.020   0.8464   23.022   1.5793   18.707   1.8240   47.824   1.6512   43.018   2.1200 4.805904 2.687175 
1 1 1   11   11   12 o   12.138   1.7673   1.5968   0.2878   1.9686   0.5060   1.1066   0.6673   13.970   1.8112   10.305   3.0354 3.664646 3.534650 
1 1 1   11   11   13 o   32.786   1.1680   11.078   0.5222   12.890   0.9676   8.9531   1.1344   35.808   1.3511   29.764   1.9057 6.043291 2.336043 
1 1 1   11   11   14 o   18.525   1.4235   3.1856   0.3438   2.0242   0.5283   5.3496   0.9843   14.130   1.8694   22.920   2.1472 -8.790661 2.846964 
1 1 1   11   11   15 o   27.361   1.1982   7.5670   0.4524   7.5017   0.8008   7.6518   1.0399   27.266   1.4685   27.455   1.8938 -0.1897163 2.396413 
1 1 1   11   11   16 f   27.921   1.1855   8.2726   0.4353   10.093   0.7841   6.0002   0.9787   31.630   1.2395   24.212   2.0212 7.417927 2.370949 
1 1 1   11   11   17 o   16.711   2.1676   3.3253   0.3991   3.9427   0.6006   2.1020   1.1900   19.726   1.5223   13.697   4.0590 6.028300 4.335111 
1 1 1   11   11   18 o   9.6295   2.8773   0.5149   0.4241   0.3948   0.5338   0.9787   2.0631   7.1057   2.7063   12.153   5.0785 -5.047509 5.754530 
1 1 1   11   11   19 o   9.9568   2.8440   0.7571   0.4587   0.7507   0.5950   0.7785   2.0019   8.5314   2.9081   11.382   4.8883 -2.850697 5.687943 
1 1 1   11   11   20 o   9.3335   2.5319   0.7730   0.4004   0.6395   0.5783   1.0733   1.3013   8.0412   2.8560   10.626   4.1815 -2.584622 5.063739 
1 1 1   12    0  -28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0  -27 o   10.646   5.2181   1.8740   1.3068   1.8740   1.3068   1.8740   1.3068   10.646   5.2181   10.646   5.2181 -0.000000 0.000000 
1 1 1   12    0  -26 o   25.374   3.0776   6.9011   1.5237   6.9011   1.5237   6.9011   1.5237   25.374   3.0776   25.374   3.0776 -0.000000 0.000000 
1 1 1   12    0  -25 o   4.6271   2.9213   0.1335   0.5617   0.1335   0.5617   0.1335   0.5617   4.6271   2.9213   4.6271   2.9213 -0.000000 0.000000 
1 1 1   12    0  -24 o   15.932   2.0025   2.5858   0.6451   2.5858   0.6451   2.5858   0.6451   15.932   2.0025   15.932   2.0025 -0.000000 0.000000 
1 1 1   12    0  -23 o   20.837   1.7311   4.4487   0.7118   4.4487   0.7118   4.4487   0.7118   20.837   1.7311   20.837   1.7311 -0.000000 0.000000 
1 1 1   12    0  -22 o   74.763   2.5953   56.560   3.8704   56.560   3.8704   56.560   3.8704   74.763   2.5953   74.763   2.5953 -0.000000 0.000000 
1 1 1   12    0  -21 o   42.050   1.8927   17.851   1.5849   17.851   1.5849   17.851   1.5849   42.050   1.8927   42.050   1.8927 -0.000000 0.000000 
1 1 1   12    0  -20 o   49.739   2.0649   24.957   2.0464   24.957   2.0464   24.957   2.0464   49.739   2.0649   49.739   2.0649 -0.000000 0.000000 
1 1 1   12    0  -19 o  110.327   4.4436  123.725   9.7705  123.725   9.7705  123.725   9.7705  110.327   4.4436  110.327   4.4436 -0.000000 0.000000 
1 1 1   12    0  -18 o   12.315   2.3061   1.6627   0.5116   1.6627   0.5116   1.6627   0.5116   12.315   2.3061   12.315   2.3061 -0.000000 0.000000 
1 1 1   12    0  -17 o   40.834   2.4074   16.883   1.9519   16.883   1.9519   16.883   1.9519   40.834   2.4074   40.834   2.4074 -0.000000 0.000000 
1 1 1   12    0  -16 o  127.040   5.9216  164.353   14.976  164.353   14.976  164.353   14.976  127.040   5.9216  127.040   5.9216 -0.000000 0.000000 
1 1 1   12    0  -15 f  122.134   5.6628  151.318   13.769  151.318   13.769  151.318   13.769  122.134   5.6628  122.134   5.6628 -0.000000 0.000000 
1 1 1   12    0  -14 o  106.467   4.9404  114.694   10.471  114.694   10.471  114.694   10.471  106.467   4.9404  106.467   4.9404 -0.000000 0.000000 
1 1 1   12    0  -13 o   42.339   1.9927   18.056   1.6794   18.056   1.6794   18.056   1.6794   42.339   1.9927   42.339   1.9927 -0.000000 0.000000 
1 1 1   12    0  -12 o   31.494   1.5979   9.9985   1.0010   9.9985   1.0010   9.9985   1.0010   31.494   1.5979   31.494   1.5979 -0.000000 0.000000 
1 1 1   12    0  -11 o  100.430   4.2523  101.581   8.5082  101.581   8.5082  101.581   8.5082  100.430   4.2523  100.430   4.2523 -0.000000 0.000000 
1 1 1   12    0  -10 o   63.312   2.7249   40.328   3.4366   40.328   3.4366   40.328   3.4366   63.312   2.7249   63.312   2.7249 -0.000000 0.000000 
1 1 1   12    0   -9 o  147.788   6.1773  220.129   18.190  220.129   18.190  220.129   18.190  147.788   6.1773  147.788   6.1773 -0.000000 0.000000 
1 1 1   12    0   -8 o   35.046   1.7226   12.373   1.2012   12.373   1.2012   12.373   1.2012   35.046   1.7226   35.046   1.7226 -0.000000 0.000000 
1 1 1   12    0   -7 o   32.160   1.5466   10.416   0.9898   10.416   0.9898   10.416   0.9898   32.160   1.5466   32.160   1.5466 -0.000000 0.000000 
1 1 1   12    0   -6 o   71.267   3.0316   51.088   4.3042   51.088   4.3042   51.088   4.3042   71.267   3.0316   71.267   3.0316 -0.000000 0.000000 
1 1 1   12    0   -5 o  226.533   9.4398  517.927   42.608  517.927   42.608  517.927   42.608  226.533   9.4398  226.533   9.4398 -0.000000 0.000000 
1 1 1   12    0   -4 o  274.783   11.439  763.108   62.627  763.108   62.627  763.108   62.627  274.783   11.439  274.783   11.439 -0.000000 0.000000 
1 1 1   12    0   -3 o  336.111   15.379  1147.05  102.916  1147.05  102.916  1147.05  102.916  336.111   15.379  336.111   15.379 -0.000000 0.000000 
1 1 1   12    0   -2 o  335.980   15.366  1145.52  102.788  1145.52  102.788  1145.52  102.788  335.980   15.366  335.980   15.366 -0.000000 0.000000 
1 1 1   12    0   -1 o   68.440   3.1918   47.162   4.3486   47.162   4.3486   47.162   4.3486   68.440   3.1918   68.440   3.1918 -0.000000 0.000000 
1 1 1   12    0    0 o   63.700   2.9556   40.851   3.7481   40.851   3.7481   40.851   3.7481   63.700   2.9556   63.700   2.9556 -0.000000 0.000000 
1 1 1   12    0    1 o  254.202   10.562  652.046   53.496  652.046   53.496  652.046   53.496  254.202   10.562  254.202   10.562 -0.000000 0.000000 
1 1 1   12    0    2 o   18.784   1.2548   3.5757   0.4671   3.5757   0.4671   3.5757   0.4671   18.784   1.2548   18.784   1.2548 -0.000000 0.000000 
1 1 1   12    0    3 o  213.846   8.8903  461.061   37.881  461.061   37.881  461.061   37.881  213.846   8.8903  213.846   8.8903 -0.000000 0.000000 
1 1 1   12    0    4 o  252.054   10.487  641.530   52.667  641.530   52.667  641.530   52.667  252.054   10.487  252.054   10.487 -0.000000 0.000000 
1 1 1   12    0    5 o  306.392   12.772  950.639   77.970  950.639   77.970  950.639   77.970  306.392   12.772  306.392   12.772 -0.000000 0.000000 
1 1 1   12    0    6 f  162.729   7.4611  267.208   24.173  267.208   24.173  267.208   24.173  162.729   7.4611  162.729   7.4611 -0.000000 0.000000 
1 1 1   12    0    7 o   26.908   1.6031   7.3182   0.8564   7.3182   0.8564   7.3182   0.8564   26.908   1.6031   26.908   1.6031 -0.000000 0.000000 
1 1 1   12    0    8 o  102.858   4.7578  106.631   9.7427  106.631   9.7427  106.631   9.7427  102.858   4.7578  102.858   4.7578 -0.000000 0.000000 
1 1 1   12    0    9 o   84.370   3.9034   71.714   6.5563   71.714   6.5563   71.714   6.5563   84.370   3.9034   84.370   3.9034 -0.000000 0.000000 
1 1 1   12    0   10 o  115.902   4.8693  135.269   11.244  135.269   11.244  135.269   11.244  115.902   4.8693  115.902   4.8693 -0.000000 0.000000 
1 1 1   12    0   11 o  186.605   7.7924  352.090   28.972  352.090   28.972  352.090   28.972  186.605   7.7924  186.605   7.7924 -0.000000 0.000000 
1 1 1   12    0   12 o   93.863   4.3659   88.891   8.1579   88.891   8.1579   88.891   8.1579   93.863   4.3659   93.863   4.3659 -0.000000 0.000000 
1 1 1   12    0   13 o  114.185   5.2765  131.805   11.995  131.805   11.995  131.805   11.995  114.185   5.2765  114.185   5.2765 -0.000000 0.000000 
1 1 1   12    0   14 o   43.769   2.2099   19.324   1.9241   19.324   1.9241   19.324   1.9241   43.769   2.2099   43.769   2.2099 -0.000000 0.000000 
1 1 1   12    0   15 o   72.739   3.4143   53.413   4.9437   53.413   4.9437   53.413   4.9437   72.739   3.4143   72.739   3.4143 -0.000000 0.000000 
1 1 1   12    0   16 o   93.281   4.3573   88.141   8.0911   88.141   8.0911   88.141   8.0911   93.281   4.3573   93.281   4.3573 -0.000000 0.000000 
1 1 1   12    0   17 o   88.726   3.7785   79.566   6.6787   79.566   6.6787   79.566   6.6787   88.726   3.7785   88.726   3.7785 -0.000000 0.000000 
1 1 1   12    0   18 o   39.970   1.9084   16.116   1.5181   16.116   1.5181   16.116   1.5181   39.970   1.9084   39.970   1.9084 -0.000000 0.000000 
1 1 1   12    0   19 o   33.284   1.7393   11.189   1.1511   11.189   1.1511   11.189   1.1511   33.284   1.7393   33.284   1.7393 -0.000000 0.000000 
1 1 1   12    0   20 o   94.246   3.6168   90.209   6.7954   90.209   6.7954   90.209   6.7954   94.246   3.6168   94.246   3.6168 -0.000000 0.000000 
1 1 1   12    0   21 o   82.739   3.1181   69.395   5.1439   69.395   5.1439   69.395   5.1439   82.739   3.1181   82.739   3.1181 -0.000000 0.000000 
1 1 1   12    0   22 o   42.859   1.8368   18.546   1.5682   18.546   1.5682   18.546   1.5682   42.859   1.8368   42.859   1.8368 -0.000000 0.000000 
1 1 1   12    0   23 o   25.597   2.1022   6.7232   1.0621   6.7232   1.0621   6.7232   1.0621   25.597   2.1022   25.597   2.1022 -0.000000 0.000000 
1 1 1   12    0   24 o   25.201   1.6926   6.4729   0.8453   6.4729   0.8453   6.4729   0.8453   25.201   1.6926   25.201   1.6926 -0.000000 0.000000 
1 1 1   12    0   25 o   31.065   1.5749   9.7928   0.9732   9.7928   0.9732   9.7928   0.9732   31.065   1.5749   31.065   1.5749 -0.000000 0.000000 
1 1 1   12    0   26 o   29.554   1.4755   8.8585   0.8675   8.8585   0.8675   8.8585   0.8675   29.554   1.4755   29.554   1.4755 -0.000000 0.000000 
1 1 1   12    0   27 o   4.7692   3.0834   0.0723   0.6673   0.0723   0.6673   0.0723   0.6673   4.7692   3.0834   4.7692   3.0834 -0.000000 0.000000 
1 1 1   12    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1  -27 o   10.842   4.7854   0.2947   2.0297   0.2947   2.0297  ?   ?    10.842   4.7854  ?   ?       ?      ? 
1 1 1   12    1  -26 o   31.019   2.2690   10.370   0.9160   10.577   1.5070   10.049   2.3356   31.899   2.3622   30.140   3.8746 1.759134 4.537909 
1 1 1   12    1  -25 o   14.905   2.0662   2.5159   0.4139   3.4200   0.7618   1.4403   0.9064   18.272   2.0847   11.538   3.5679 6.734256 4.132314 
1 1 1   12    1  -24 o   9.4701   2.1004   0.9121   0.3134   0.7007   0.5783   1.1622   0.6840   8.4773   2.8670   10.463   3.0703 -1.985607 4.200788 
1 1 1   12    1  -23 o   22.974   1.3209   5.2222   0.4198   4.3431   0.7229   6.4395   1.0010   20.736   1.7432   25.212   1.9851 -4.476292 2.641802 
1 1 1   12    1  -22 o   31.861   1.1502   10.185   0.5162   9.5259   0.9676   10.938   1.1066   30.767   1.5725   32.954   1.6790 -2.187681 2.300389 
1 1 1   12    1  -21 o   13.159   1.7038   1.8017   0.3072   2.2188   0.6228   1.3958   0.6061   14.822   2.1010   11.496   2.6827 3.325799 3.407526 
1 1 1   12    1  -20 o   62.686   1.5835   39.406   1.3946   43.926   3.0585   35.618   2.5636   65.947   2.3189   59.424   2.1570 6.523468 3.167034 
1 1 1   12    1  -19 o   35.564   1.2857   11.217   0.5733   7.3627   0.8397   19.513   1.8073   27.087   1.5500   44.041   2.0519 -16.95325 2.571481 
1 1 1   12    1  -18 o   14.279   1.5618   2.0908   0.3024   2.6637   0.6339   1.5682   0.5783   16.287   1.9462   12.271   2.4432 4.015730 3.123600 
1 1 1   12    1  -17 o   74.733   2.4778   55.886   2.5880   49.926   4.6378   63.411   5.8556   70.318   3.2978   79.149   3.6991 -8.831291 4.955689 
1 1 1   12    1  -16 o   26.119   1.1982   6.7629   0.4381   7.9076   0.9843   5.8445   0.7897   28.087   1.7522   24.150   1.6349 3.936623 2.396455 
1 1 1   12    1  -15 o   99.746   3.2621  100.705   4.6007  102.315   9.3368   99.140   9.0699  100.524   4.6441   98.968   4.5822 1.555939 6.524119 
1 1 1   12    1  -14 o  127.947   3.9881  166.307   7.2108  175.058   14.520  157.674   14.325  131.330   5.5279  124.564   5.7500 6.766357 7.976225 
1 1 1   12    1  -13 o   31.155   1.1574   8.3477   0.4422   15.726   1.4625   5.1494   0.6339   39.627   1.8453   22.683   1.3974 16.94456 2.314748 
1 1 1   12    1  -12 o   55.927   1.7928   31.362   1.4162   30.524   2.8861   32.170   2.7805   55.189   2.6147   56.665   2.4534 -1.475765 3.585536 
1 1 1   12    1  -11 o   55.353   1.8111   29.141   1.3254   38.676   3.6202   23.634   2.0909   62.121   2.9138   48.585   2.1518 13.53583 3.622210 
1 1 1   12    1  -10 o  177.449   5.2364  318.178   13.133  326.787   26.965  310.005   25.602  179.763   7.5001  175.135   7.3093 4.627899 10.47275 
1 1 1   12    1   -9 o  122.657   3.9729  150.798   6.8739  142.749   13.040  159.771   14.536  119.218   5.4691  126.096   5.7640 -6.877617 7.945732 
1 1 1   12    1   -8 o  311.182   9.7431  990.908   42.527  955.277   78.420  1033.12   92.912  305.617   12.830  316.746   14.667 -11.12924 19.48622 
1 1 1   12    1   -7 o  209.486   6.1643  441.735   18.182  412.748   33.966  475.125   39.127  202.195   8.3993  216.778   9.0246 -14.58224 12.32851 
1 1 1   12    1   -6 o  329.609   9.7828  1111.98   45.593  1128.54   92.523  1095.89   89.887  331.973   13.935  327.245   13.734 4.727722 19.56553 
1 1 1   12    1   -5 o  108.759   3.2085  117.933   4.9054  128.891   10.699  108.655   9.0587  113.390   4.7179  104.128   4.3498 9.261803 6.417100 
1 1 1   12    1   -4 o  104.412   3.2276  103.200   4.5015  145.913   12.101   77.897   7.1680  120.640   5.0152   88.185   4.0642 32.45445 6.455199 
1 1 1   12    1   -3 f  310.685   10.059  982.308   44.099  1033.57   92.806  935.892   84.025  318.244   14.581  303.126   13.860 15.11765 20.11713 
1 1 1   12    1   -2 o  175.010   5.6211  306.103   13.808  337.498   30.429  280.020   25.280  183.126   8.3083  166.895   7.5736 16.23119 11.24224 
1 1 1   12    1   -1 o  491.760   18.537  2559.10  128.334  2388.99  239.598  2755.30  276.355  475.317   25.204  508.203   27.189 -32.88638 37.07439 
1 1 1   12    1    0 o  160.978   5.1635  260.102   11.741  250.625   22.633  270.316   24.396  157.949   7.1646  164.007   7.4374 -6.058456 10.32701 
1 1 1   12    1    1 o  193.283   5.9474  374.552   16.104  393.852   35.495  358.524   29.478  197.738   8.9753  188.828   7.8056 8.910522 11.89472 
1 1 1   12    1    2 o  337.378   11.152  1167.01   52.624  1196.39   97.939  1132.89  113.738  342.658   14.291  332.098   17.124 10.56000 22.30400 
1 1 1   12    1    3 o  147.568   4.3425  211.139   8.7046  174.129   14.364  268.064   22.094  131.769   5.4504  163.367   6.7620 -31.59735 8.685082 
1 1 1   12    1    4 o  301.706   9.3582  923.656   39.591  888.591   72.859  965.387   86.706  295.810   12.315  307.602   14.094 -11.79202 18.71631 
1 1 1   12    1    5 f  156.395   4.8645  239.173   10.326  206.788   17.117  288.411   26.025  143.518   5.9632  169.272   7.6874 -25.75377 9.729098 
1 1 1   12    1    6 o   37.845   1.2841   14.180   0.6809   16.889   1.5181   11.978   1.2345   41.087   1.8475   34.603   1.7839 6.484203 2.568120 
1 1 1   12    1    7 o  231.236   7.1206  539.178   23.174  609.760   50.076  478.378   43.136  245.203   10.211  217.269   9.9269 27.93362 14.24117 
1 1 1   12    1    8 o   93.881   2.9546   84.095   3.6655   69.111   5.7889  109.962   9.9930   83.063   3.4846  104.698   4.7723 -21.63448 5.909100 
1 1 1   12    1    9 o  167.604   5.1897  278.876   11.995  251.415   20.692  316.750   28.539  158.068   6.5453  177.139   8.0554 -19.07130 10.37936 
1 1 1   12    1   10 o  129.032   4.4032  154.708   7.0471  125.310   10.393  216.620   21.888  111.700   4.6524  146.363   7.4772 -34.66313 8.806426 
1 1 1   12    1   11 o  191.144   5.9384  372.366   16.035  384.121   31.653  360.297   32.498  194.306   8.1451  187.982   8.6439 6.324738 11.87686 
1 1 1   12    1   12 o  163.945   5.4899  271.474   12.337  257.576   21.259  290.691   29.395  159.387   6.6691  168.504   8.7224 -9.116653 10.97984 
1 1 1   12    1   13 o   69.254   2.3011   47.810   2.2332   58.328   4.8992   38.999   4.1040   76.204   3.2145   62.304   3.2935 13.90013 4.602208 
1 1 1   12    1   14 o   99.523   3.4352  100.155   4.8078   99.574   9.0476  100.814   10.260   99.283   4.5565   99.762   5.1422 -0.4790573 6.870465 
1 1 1   12    1   15 o   37.161   1.3908   13.398   0.7076   10.771   1.1845   17.294   1.7573   32.789   1.8062   41.533   2.1155 -8.743763 2.781682 
1 1 1   12    1   16 o   49.431   1.8294   23.958   1.2329   28.611   3.0641   20.826   2.0631   53.318   2.8734   45.544   2.2649 7.773903 3.658719 
1 1 1   12    1   17 f   73.659   2.4591   54.616   2.5504   50.499   4.7601   59.368   5.4942   70.705   3.3662   76.612   3.5857 -5.906662 4.918185 
1 1 1   12    1   18 o   69.450   2.0111   48.626   1.9735   46.962   3.8259   50.399   4.0762   68.233   2.8036   70.668   2.8840 -2.434807 4.022149 
1 1 1   12    1   19 o   25.408   1.1762   6.2299   0.4033   9.7260   1.0065   3.8926   0.6729   31.128   1.6167   19.688   1.7088 11.43968 2.352411 
1 1 1   12    1   20 o   90.165   2.4181   82.613   3.0642   90.593   6.6953   75.879   5.6499   94.078   3.5584   86.252   3.2752 7.826576 4.836255 
1 1 1   12    1   21 o   20.668   1.1928   4.2939   0.3430   3.2031   0.6395   5.5554   0.7396   17.832   1.7931   23.504   1.5733 -5.671646 2.385504 
1 1 1   12    1   22 o   35.285   1.2684   12.405   0.6218   9.2144   1.1177   16.405   1.4014   30.223   1.8491   40.347   1.7366 -10.12397 2.536761 
1 1 1   12    1   23 o   38.402   1.1959   14.857   0.6479   16.449   1.3569   13.402   1.2401   40.369   1.6806   36.434   1.7018 3.935078 2.391754 
1 1 1   12    1   24 f   37.293   1.2783   14.183   0.6622   13.324   1.4514   14.903   1.2178   36.189   2.0053   38.397   1.5859 -2.207672 2.556597 
1 1 1   12    1   25 o   22.192   1.2231   5.0143   0.3805   5.1049   0.7118   4.9103   0.8175   22.437   1.5862   21.947   1.8623 0.4894218 2.446290 
1 1 1   12    1   26 o   7.4518   2.1134   0.2948   0.3460   0.5728   0.7062   0.0278   0.6784   8.2631   3.1227   6.6404   2.8486 1.622635 4.226792 
1 1 1   12    1   27 o   17.694   2.7619   3.2143   0.5787   2.1576   0.8286   5.6610   1.9185   13.865   3.0695   21.522   4.5924 -7.657025 5.523745 
1 1 1   12    2  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2  -26 o   17.100   3.4291   3.6136   0.8632   3.7981   1.8573   3.4533   1.6127   17.387   5.0458   16.814   4.6448 0.5734425 6.858136 
1 1 1   12    2  -25 o   23.510   1.5171   5.6644   0.5014   6.6731   1.0677   4.7713   0.9454   25.492   2.0942   21.527   2.1957 3.964502 3.034280 
1 1 1   12    2  -24 f   11.286   1.9976   1.3824   0.3182   1.4069   0.6228   1.3569   0.6506   11.396   2.7583   11.176   2.8901 0.2207031 3.995138 
1 1 1   12    2  -23 o   30.110   1.1525   9.0890   0.4835   8.4248   0.8619   9.9374   1.1011   28.894   1.4915   31.326   1.7574 -2.431986 2.305037 
1 1 1   12    2  -22 o   10.579   2.0100   1.1827   0.3067   1.1400   0.5895   1.2290   0.6395   10.384   2.7816   10.775   2.9023 -0.3903313 4.020017 
1 1 1   12    2  -21 o   53.726   1.4135   28.850   1.0628   33.049   2.3912   25.491   1.9130   57.185   2.0908   50.268   1.9028 6.916622 2.826980 
1 1 1   12    2  -20 o   30.961   1.1404   9.3739   0.4866   7.5239   0.8286   12.006   1.1789   27.369   1.5137   34.552   1.7060 -7.183233 2.280738 
1 1 1   12    2  -19 o   59.512   1.7719   35.639   1.4758   33.827   2.6859   37.848   3.2754   57.888   2.3199   61.136   2.6788 -3.248211 3.543707 
1 1 1   12    2  -18 o   38.486   1.3538   14.013   0.6958   10.282   1.1066   20.331   1.8740   32.005   1.7288   44.966   2.0838 -12.96094 2.707597 
1 1 1   12    2  -17 o   34.175   1.3834   9.5271   0.5543   21.248   1.9964   5.0215   0.7674   45.978   2.1710   22.373   1.7150 23.60501 2.766702 
1 1 1   12    2  -16 o   51.544   1.7810   25.578   1.2386   20.403   2.0131   33.855   3.2198   45.081   2.2327   58.008   2.7753 -12.92723 3.561930 
1 1 1   12    2  -15 o   38.676   1.4100   14.964   0.7688   14.086   1.4514   15.954   1.6349   37.475   1.9365   39.876   2.0500 -2.401020 2.819987 
1 1 1   12    2  -14 o  104.910   3.3377  106.849   4.6629   89.314   7.4628  136.053   12.429   94.098   3.9654  115.723   5.3700 -21.62520 6.675436 
1 1 1   12    2  -13 o   91.032   2.7308   82.648   3.4756   74.049   6.2394   93.462   7.8465   85.776   3.6370   96.288   4.0745 -10.51160 5.461600 
1 1 1   12    2  -12 o   53.558   1.6604   28.690   1.2548   30.463   2.6470   27.093   2.3856   55.125   2.4009   51.992   2.2942 3.132793 3.320841 
1 1 1   12    2  -11 o  103.847   3.0871  107.957   4.5076   99.563   8.3358  117.841   9.8150   99.499   4.1889  108.195   4.5358 -8.696259 6.174150 
1 1 1   12    2  -10 o   62.335   1.9048   37.987   1.6334   32.036   2.7749   46.500   3.9705   56.556   2.4532   68.115   2.9146 -11.55909 3.809590 
1 1 1   12    2   -9 o   75.663   2.2724   57.382   2.4312   57.077   4.8046   57.695   4.9214   75.461   3.1835   75.865   3.2435 -0.4035721 4.544810 
1 1 1   12    2   -8 o  247.287   7.6673  623.466   26.784  603.059   54.280  643.343   52.873  243.153   11.162  251.420   10.515 -8.267426 15.33452 
1 1 1   12    2   -7 o  206.035   6.3981  423.974   18.240  475.342   42.802  385.828   31.786  216.547   9.8829  195.522   8.1285 21.02493 12.79629 
1 1 1   12    2   -6 o   77.380   2.4336   59.775   2.6399   57.439   4.8491   62.566   5.7945   75.735   3.2014   79.025   3.6662 -3.290482 4.867248 
1 1 1   12    2   -5 o  133.069   4.0851  175.226   7.5814  210.915   17.400  147.670   13.435  144.873   6.0053  121.266   5.5396 23.60683 8.170103 
1 1 1   12    2   -4 o  101.953   3.3000  102.713   4.6777  119.504   10.866   90.020   8.2135  109.143   4.9779   94.764   4.3337 14.37922 6.599996 
1 1 1   12    2   -3 o  201.699   6.5042  406.790   18.329  460.972   41.529  363.984   32.809  213.476   9.7268  189.923   8.6376 23.55341 13.00842 
1 1 1   12    2   -2 o  221.081   7.1189  493.214   22.188  465.510   41.885  524.422   47.184  214.574   9.7600  227.589   10.366 -13.01407 14.23778 
1 1 1   12    2   -1 o  149.514   4.8006  223.469   10.085  244.302   22.066  205.932   18.573  155.863   7.0786  143.165   6.4868 12.69814 9.601265 
1 1 1   12    2    0 o  119.973   3.8498  144.290   6.5254  149.255   13.502  139.646   12.629  121.962   5.5353  117.984   5.3520 3.978271 7.699541 
1 1 1   12    2    1 o  206.911   6.3701  431.269   18.521  443.739   39.966  420.500   34.517  209.581   9.5348  204.242   8.4499 5.339600 12.74026 
1 1 1   12    2    2 o   33.538   1.1656   11.150   0.5483   9.4146   1.0010   13.252   1.2123   30.679   1.6314   36.397   1.6654 -5.718447 2.331268 
1 1 1   12    2    3 o  236.153   7.6234  561.377   25.238  510.198   45.900  623.891   56.065  224.451   10.225  247.855   11.310 -23.40364 15.24687 
1 1 1   12    2    4 o  110.702   3.4123  122.839   5.3359  132.311   10.972  113.871   10.388  114.857   4.7762  106.547   4.8748 8.310455 6.824649 
1 1 1   12    2    5 o   53.520   1.6414   27.751   1.2068   37.531   2.9528   20.992   2.0409   61.238   2.4110   45.802   2.2279 15.43594 3.282732 
1 1 1   12    2    6 f  105.688   3.1191  110.529   4.6061  135.814   10.416   90.482   8.2580  116.378   4.4749   94.998   4.3464 21.38048 6.238258 
1 1 1   12    2    7 o  155.157   4.6331  241.008   9.9758  231.940   17.739  252.660   22.794  151.934   5.8379  158.380   7.1961 -6.445953 9.266275 
1 1 1   12    2    8 o   73.697   2.3428   46.919   1.9980   34.717   2.7693   78.526   7.1736   58.895   2.3511   88.498   4.0530 -29.60328 4.685519 
1 1 1   12    2    9 o  227.426   6.8565  527.486   21.736  518.489   39.416  538.547   48.458  225.726   8.7309  229.127   10.574 -3.401443 13.71305 
1 1 1   12    2   10 o  106.000   3.1505  113.193   4.7083  121.684   9.3257  104.534   9.5092  110.050   4.2370  101.950   4.6636 8.100281 6.300920 
1 1 1   12    2   11 o   59.347   1.9042   34.700   1.5561   30.941   2.6692   39.955   3.7314   55.573   2.4016   63.121   2.9557 -7.548225 3.808399 
1 1 1   12    2   12 o   48.117   1.6776   23.193   1.1229   23.061   2.0297   23.356   2.5135   47.976   2.1154   48.257   2.6043 -0.2816353 3.355177 
1 1 1   12    2   13 o   45.424   1.6626   18.848   0.9363   14.731   1.3735   27.666   2.9417   38.351   1.7908   52.498   2.8018 -14.14701 3.325155 
1 1 1   12    2   14 o   82.590   3.0362   66.995   3.4335   83.186   8.4860   55.993   5.7667   90.659   4.6802   74.521   3.8692 16.13831 6.072432 
1 1 1   12    2   15 o   83.836   2.9524   69.431   3.3605   60.503   5.5832   82.930   8.4415   77.385   3.6074   90.286   4.6748 -12.90129 5.904868 
1 1 1   12    2   16 o   77.909   2.7207   61.478   2.9924   63.984   5.8890   58.890   6.0836   79.558   3.7011   76.260   3.9888 3.298775 5.441348 
1 1 1   12    2   17 o   11.627   1.7676   1.4185   0.2814   1.5237   0.5338   1.3013   0.5950   12.113   2.2871   11.141   2.6957 0.9721327 3.535165 
1 1 1   12    2   18 o   68.042   2.1012   46.946   2.0086   49.103   3.8370   44.576   4.2152   69.740   2.7509   66.343   3.1768 3.397079 4.202338 
1 1 1   12    2   19 o   70.216   2.0421   49.858   2.0215   55.437   4.2930   44.893   3.8204   73.910   2.9042   66.522   2.8715 7.387909 4.084109 
1 1 1   12    2   20 o   13.349   2.0126   1.8350   0.3501   1.6794   0.5728   2.0798   0.9009   12.694   2.3442   14.004   3.2722 -1.309870 4.025276 
1 1 1   12    2   21 o   33.550   1.1867   11.320   0.5618   10.994   1.0733   11.678   1.1789   33.051   1.6236   34.049   1.7312 -0.9977875 2.373439 
1 1 1   12    2   22 o   10.510   2.1442   1.1095   0.3320   0.7452   0.5672   1.6238   0.8008   8.6829   2.8393   12.337   3.2138 -3.653636 4.288383 
1 1 1   12    2   23 o   17.652   1.6301   3.1827   0.4000   3.1920   0.8953   3.1753   0.7229   17.635   2.5384   17.669   2.0458 -0.3357315E-01 3.260177 
1 1 1   12    2   24 o   30.040   1.0443   9.1381   0.4434   9.2311   0.8731   9.0421   0.9009   30.203   1.4453   29.876   1.5077 0.3264503 2.088554 
1 1 1   12    2   25 o   9.9691   2.1178   1.0651   0.3223   1.0566   0.6617   1.0733   0.6284   9.9444   3.0432   9.9938   2.9461 -0.4936504E-01 4.235641 
1 1 1   12    2   26 o   8.0252   2.3986   0.2218   0.4588   0.2947   0.7952   0.1223   1.0844   7.7240   3.1849   8.3265   3.5873 -0.6024995 4.797174 
1 1 1   12    2   27 o   11.169   4.5482   1.1734   1.6015   1.1734   1.6015  ?   ?    11.169   4.5482  ?   ?       ?      ? 
1 1 1   12    3  -26 o   19.908   2.9606   4.6977   0.8054   5.2161   1.7016   4.2319   1.5293   20.965   4.2066   18.851   4.1673 2.113585 5.921277 
1 1 1   12    3  -25 o   11.360   2.8152   1.3314   0.5695   0.9565   1.1734   1.6850   1.1066   10.420   3.9994   12.300   3.9631 -1.879704 5.630420 
1 1 1   12    3  -24 o   12.516   2.2991   1.7235   0.4118   1.8740   0.7841   1.5571   0.8675   13.108   3.0462   11.925   3.4445 1.183353 4.598225 
1 1 1   12    3  -23 o   30.555   1.1543   9.5036   0.4939   10.271   0.9454   8.6639   1.0343   31.887   1.4824   29.223   1.7697 2.663246 2.308524 
1 1 1   12    3  -22 o   25.911   1.1617   6.7806   0.4252   6.3172   0.8341   7.2626   0.8675   25.004   1.6680   26.818   1.6174 -1.813972 2.323410 
1 1 1   12    3  -21 o   15.235   1.5091   2.3399   0.3234   2.1910   0.6006   2.5135   0.7007   14.720   2.0400   15.750   2.2244 -1.029889 3.018157 
1 1 1   12    3  -20 o   60.809   1.6330   37.261   1.3892   34.984   2.5191   40.061   3.0974   58.806   2.1419   62.811   2.4657 -4.005352 3.266053 
1 1 1   12    3  -19 o   12.450   1.7244   1.6718   0.2988   2.6303   0.6061   0.7396   0.5895   16.162   1.8751   8.7369   2.8945 7.425513 3.448781 
1 1 1   12    3  -18 o   40.780   1.3855   16.686   0.7967   18.412   1.6905   15.148   1.5070   42.766   1.9765   38.795   1.9423 3.971291 2.771099 
1 1 1   12    3  -17 o   48.776   1.6601   22.262   1.0641   33.154   2.9918   16.249   1.6516   57.344   2.6086   40.208   2.0538 17.13642 3.320115 
1 1 1   12    3  -16 o   78.998   2.4933   62.630   2.7539   56.065   4.9437   70.885   6.2171   74.430   3.3210   83.565   3.7199 -9.134674 4.986662 
1 1 1   12    3  -15 o   33.789   1.2760   11.464   0.6052   11.722   1.1400   11.172   1.2901   34.201   1.6666   33.376   1.9327 0.8251266 2.552043 
1 1 1   12    3  -14 o  104.187   3.4382  110.556   5.0638  108.694   9.9207  112.497   10.343  103.315   4.8012  105.059   4.9226 -1.743813 6.876310 
1 1 1   12    3  -13 o   44.869   1.4406   19.922   0.9009   17.573   1.5960   22.967   2.0687   41.877   1.9056   47.860   2.1611 -5.983768 2.881273 
1 1 1   12    3  -12 o   48.357   1.5256   23.166   1.0298   20.531   1.8351   26.537   2.3467   45.265   2.0271   51.448   2.2807 -6.182629 3.051296 
1 1 1   12    3  -11 o   35.843   1.2103   12.605   0.6009   10.605   1.0399   15.343   1.4236   32.546   1.5976   39.141   1.8186 -6.594402 2.420616 
1 1 1   12    3  -10 o  104.103   3.2456  108.947   4.7672  120.049   10.015   98.862   9.0977  109.152   4.5877   99.053   4.5923 10.09997 6.491283 
1 1 1   12    3   -9 o  114.882   3.5729  132.637   5.7634  128.924   10.694  136.977   12.501  113.193   4.7236  116.570   5.3620 -3.377304 7.145872 
1 1 1   12    3   -8 o   67.577   2.1526   45.163   2.0323   54.447   4.6156   37.859   3.6313   73.694   3.1316   61.459   2.9542 12.23442 4.305128 
1 1 1   12    3   -7 o  240.402   8.0408  593.576   26.863  590.275   48.486  597.677   60.236  240.346   10.087  240.459   12.525 -0.1136322 16.08169 
1 1 1   12    3   -6 o  165.333   4.9187  275.938   11.419  282.311   21.549  268.754   24.290  167.460   6.4340  163.205   7.4416 4.254272 9.837317 
1 1 1   12    3   -5 o  314.270   9.4970  1011.40   41.602  994.459   75.462  1032.21   92.717  312.095   12.090  316.445   14.650 -4.350372 18.99403 
1 1 1   12    3   -4 o  214.742   6.9294  466.917   21.025  482.343   43.447  452.453   40.739  218.130   9.9591  211.354   9.6377 6.775635 13.85889 
1 1 1   12    3   -3 o  310.349   10.128  990.451   44.450  998.035   89.614  982.987   88.196  311.491   14.385  309.207   14.262 2.283905 20.25628 
1 1 1   12    3   -2 o   59.761   1.9721   35.564   1.6567   38.865   3.6146   32.771   3.0585   62.306   2.9007   57.217   2.6727 5.088493 3.944291 
1 1 1   12    3   -1 o  161.913   5.2042  264.059   11.913  268.854   24.262  259.434   23.406  163.346   7.4266  160.481   7.2924 2.865463 10.40839 
1 1 1   12    3    0 o   90.733   2.9413   79.767   3.6275   65.891   5.9947  101.031   9.1866   81.097   3.6960  100.369   4.5764 -19.27206 5.882515 
1 1 1   12    3    1 o  156.836   5.0425  247.121   11.154  233.915   21.126  261.892   23.628  152.438   6.9294  161.234   7.3274 -8.795853 10.08496 
1 1 1   12    3    2 o  332.912   11.645  1148.60   54.439  1130.23  101.509  1169.85  117.402  330.841   15.341  334.982   17.524 -4.140778 23.29003 
1 1 1   12    3    3 o  360.207   11.895  1341.03   60.199  1466.31  131.705  1235.55  110.879  375.010   17.560  345.403   16.051 29.60751 23.79042 
1 1 1   12    3    4 o  133.985   4.1182  178.506   7.7303  209.280   17.283  153.604   13.986  144.307   5.9884  123.663   5.6548 20.64363 8.236326 
1 1 1   12    3    5 o  224.829   6.7408  508.616   20.954  484.395   36.824  540.594   48.619  218.982   8.4081  230.676   10.538 -11.69417 13.48161 
1 1 1   12    3    6 o  281.147   8.4462  810.340   33.379  837.391   63.617  780.481   70.223  286.526   11.101  275.767   12.732 10.75912 16.89244 
1 1 1   12    3    7 o   17.519   0.9735   3.0156   0.2373   2.4690   0.4171   3.7369   0.5505   15.710   1.3274   19.327   1.4243 -3.616717 1.946907 
1 1 1   12    3    8 o  168.868   5.0874  287.594   11.911  276.778   21.137  301.558   27.287  165.488   6.3863  172.249   7.9209 -6.761292 10.17476 
1 1 1   12    3    9 o   77.181   2.3593   59.075   2.5032   54.986   4.3153   64.724   5.9613   74.065   2.9132   80.297   3.7120 -6.231575 4.718665 
1 1 1   12    3   10 o   54.627   1.6740   29.931   1.2898   32.971   2.6192   26.982   2.5413   57.366   2.2829   51.888   2.4489 5.478516 3.347922 
1 1 1   12    3   11 o  126.999   4.0531  164.746   7.1986  180.185   13.791  147.887   15.059  133.437   5.1676  120.560   6.2454 12.87708 8.106145 
1 1 1   12    3   12 o  140.433   4.5727  200.179   8.7234  194.515   14.887  208.195   21.070  138.486   5.3748  142.380   7.3993 -3.894318 9.145405 
1 1 1   12    3   13 o   94.991   3.1190   89.034   3.9041   81.395   6.2672  101.654   10.354   89.912   3.4852  100.071   5.1735 -10.15908 6.237949 
1 1 1   12    3   14 o   39.506   1.6394   15.784   0.9064   18.318   1.8073   13.235   1.8184   42.723   2.1151   36.290   2.5054 6.433731 3.278858 
1 1 1   12    3   15 o   54.580   1.9533   29.645   1.4932   35.445   3.3366   24.946   2.7026   59.355   2.8107   49.804   2.7132 9.550171 3.906602 
1 1 1   12    3   16 o   40.897   1.4374   16.843   0.8280   17.828   1.6127   15.804   1.7016   42.140   1.9135   39.655   2.1456 2.484531 2.874863 
1 1 1   12    3   17 o   32.216   1.2810   10.454   0.5808   11.227   1.1344   9.6426   1.1900   33.449   1.6957   30.983   1.9204 2.465786 2.561957 
1 1 1   12    3   18 o   31.254   1.4079   9.4157   0.5974   6.4395   0.9898   13.947   1.5070   25.293   1.9568   37.214   2.0248 -11.92126 2.815774 
1 1 1   12    3   19 o   10.561   1.9014   1.1832   0.2894   1.4570   0.5450   0.8731   0.6173   11.796   2.3933   9.3262   2.9553 2.470045 3.802898 
1 1 1   12    3   20 o   10.628   1.9535   1.2043   0.3011   1.4681   0.5450   0.8786   0.6729   11.826   2.3877   9.4298   3.0925 2.396425 3.907000 
1 1 1   12    3   21 o   44.702   1.3965   19.946   0.8549   18.562   1.4625   21.893   2.0575   42.917   1.7039   46.486   2.2131 -3.568886 2.792994 
1 1 1   12    3   22 o   7.4550   1.9893   0.3985   0.2910   0.1835   0.5505   0.6395   0.6173   6.5515   2.6670   8.3585   2.9524 -1.807031 3.978644 
1 1 1   12    3   23 o   24.592   1.2338   6.0967   0.4268   6.8511   0.9287   5.4553   0.7897   25.983   1.7871   23.201   1.7017 2.781624 2.467699 
1 1 1   12    3   24 o   39.712   1.3688   16.330   0.7505   18.540   1.4125   13.824   1.6015   42.731   1.6528   36.693   2.1824 6.038322 2.737584 
1 1 1   12    3   25 o   13.600   1.8591   1.9632   0.3477   1.1734   0.6284   2.9417   0.7785   10.364   2.9118   16.835   2.3122 -6.471222 3.718157 
1 1 1   12    3   26 o   9.5640   2.9343   0.1926   0.7431  -0.2836   1.6349   0.5895   1.3624   9.2357   4.1694   9.8923   4.1299 -0.6566639 5.868515 
1 1 1   12    4  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4  -25 o   15.638   2.9576   2.8552   0.6257   3.6313   1.6850   2.3968   0.9954   16.895   4.7750   14.380   3.4912 2.515665 5.915142 
1 1 1   12    4  -24 o   32.259   1.5589   10.773   0.7024   13.229   1.4625   8.5026   1.3513   35.882   2.0380   28.636   2.3594 7.245949 3.117715 
1 1 1   12    4  -23 o   23.931   1.3807   5.4003   0.4343   3.3310   0.6784   9.0810   1.2067   18.071   1.8771   29.790   2.0254 -11.71876 2.761456 
1 1 1   12    4  -22 o   13.873   1.8966   2.0437   0.3586   2.0409   0.7285   2.0464   0.7062   13.852   2.7266   13.894   2.6370 -0.4124165E-01 3.793142 
1 1 1   12    4  -21 o   20.341   1.3664   4.1265   0.3828   2.8472   0.6784   5.7834   0.8786   16.763   2.0236   23.919   1.8367 -7.155544 2.732810 
1 1 1   12    4  -20 o   32.954   1.2027   10.912   0.5587   12.284   1.1789   9.6760   1.0621   34.920   1.6880   30.989   1.7137 3.931402 2.405472 
1 1 1   12    4  -19 o   40.811   1.3453   16.071   0.7453   11.995   1.2234   22.427   1.9074   34.501   1.7730   47.121   2.0239 -12.62034 2.690684 
1 1 1   12    4  -18 o   65.106   1.8194   42.933   1.6750   43.870   3.3922   42.018   3.3087   65.807   2.5774   64.406   2.5687 1.401062 3.638794 
1 1 1   12    4  -17 o   57.209   1.7833   33.049   1.4415   34.711   2.9807   31.491   2.7916   58.596   2.5434   55.823   2.5004 2.773640 3.566631 
1 1 1   12    4  -16 o   63.886   1.9679   41.236   1.7741   42.458   3.4589   39.950   3.6424   64.883   2.6655   62.889   2.8959 1.993553 3.935874 
1 1 1   12    4  -15 o   20.483   1.1815   4.0024   0.3272   2.8249   0.5338   5.8668   0.8453   16.784   1.5903   24.181   1.7478 -7.396725 2.362997 
1 1 1   12    4  -14 o   44.959   1.6054   20.403   1.0132   22.672   1.9908   18.051   2.0631   47.532   2.0942   42.386   2.4337 5.145836 3.210713 
1 1 1   12    4  -13 f   12.834   1.2350   1.6516   0.2237   1.5070   0.4393   1.8017   0.4560   12.261   1.7916   13.408   1.7005 -1.147080 2.470089 
1 1 1   12    4  -12 f   72.159   2.4010   51.815   2.4156   45.944   4.2875   59.391   5.5331   67.568   3.1727   76.751   3.6046 -9.183212 4.802001 
1 1 1   12    4  -11 o   55.989   1.8106   31.478   1.4319   33.154   2.8583   29.795   2.8694   57.489   2.4859   54.489   2.6330 3.000217 3.621153 
1 1 1   12    4  -10 o   58.766   1.9396   32.824   1.4966   26.731   2.3411   43.620   4.1484   51.640   2.2668   65.892   3.1479 -14.25192 3.879145 
1 1 1   12    4   -9 o  143.326   4.3671  205.373   8.5241  188.026   14.381  230.622   20.931  136.323   5.2744  150.329   6.9618 -14.00674 8.734215 
1 1 1   12    4   -8 o  186.256   5.6443  353.414   14.625  344.416   26.303  364.685   32.943  183.986   7.1481  188.526   8.7370 -4.539795 11.28850 
1 1 1   12    4   -7 o   98.866   3.0171   96.183   4.0320   86.823   6.6898  110.384   10.149   93.011   3.5962  104.721   4.8456 -11.71038 6.034270 
1 1 1   12    4   -6 o  252.824   7.6747  658.939   27.137  658.735   50.043  659.180   59.285  253.436   9.8729  252.212   11.753 1.223831 15.34949 
1 1 1   12    4   -5 o  172.340   5.2137  296.577   12.262  272.846   20.787  330.714   29.901  164.363   6.3234  180.316   8.2913 -15.95302 10.42741 
1 1 1   12    4   -4 o  199.271   6.4496  403.813   18.165  393.279   35.395  414.917   37.314  196.648   8.9996  201.894   9.2409 -5.245499 12.89916 
1 1 1   12    4   -3 o  240.029   7.7984  588.541   26.466  578.692   52.084  598.716   53.807  238.028   10.941  242.030   11.116 -4.001465 15.59680 
1 1 1   12    4   -2 o  291.457   9.5255  874.233   39.248  856.804   76.913  892.394   80.144  288.581   13.326  294.333   13.615 -5.752106 19.05096 
1 1 1   12    4   -1 o  133.222   4.2866  177.997   8.0504  189.783   17.139  167.556   15.181  137.347   6.2392  129.097   5.8798 8.249878 8.573192 
1 1 1   12    4    0 o   94.972   3.0689   88.977   4.0430  104.367   9.4869   77.547   7.0457  101.991   4.6508   87.953   4.0054 14.03868 6.137873 
1 1 1   12    4    1 o  230.524   7.1212  540.020   23.197  513.312   46.245  566.902   46.545  224.724   10.289  236.324   9.8477 -11.60019 14.24233 
1 1 1   12    4    2 o   77.151   2.4423   58.540   2.5875   67.715   6.2616   52.078   4.4098   82.193   3.8091   72.110   3.0577 10.08217 4.884533 
1 1 1   12    4    3 f  272.831   8.5465  760.438   32.628  804.682   72.364  724.110   59.418  279.516   12.945  266.146   11.163 13.36932 17.09295 
1 1 1   12    4    4 o  207.134   6.4484  434.440   18.684  412.426   33.949  461.384   41.551  201.588   8.4205  212.679   9.7685 -11.09108 12.89684 
1 1 1   12    4    5 o   29.105   1.0867   8.4908   0.4462   8.9753   0.8786   7.9910   0.9064   29.951   1.4668   28.259   1.6038 1.691441 2.173366 
1 1 1   12    4    6 o   70.826   2.2363   50.031   2.2133   47.435   4.0039   53.240   4.9492   68.796   2.9099   72.856   3.3966 -4.059273 4.472647 
1 1 1   12    4    7 o   28.632   1.2454   5.9710   0.3615   3.5089   0.4616   14.870   1.6683   18.728   1.2322   38.536   2.1646 -19.80812 2.490726 
1 1 1   12    4    8 o   65.053   2.0782   37.194   1.5969   27.882   2.2466   60.080   5.5220   52.763   2.1290   77.343   3.5698 -24.58028 4.156431 
1 1 1   12    4    9 o   73.710   2.3533   52.385   2.3179   43.664   3.7258   66.742   6.1337   65.968   2.8240   81.452   3.7652 -15.48419 4.706554 
1 1 1   12    4   10 o   65.509   2.0802   42.279   1.8710   37.525   3.1864   49.042   4.5321   61.160   2.6050   69.857   3.2439 -8.696926 4.160358 
1 1 1   12    4   11 o   83.313   2.8020   69.635   3.2196   67.448   5.6499   72.531   7.4850   81.880   3.4501   84.746   4.4161 -2.866570 5.604058 
1 1 1   12    4   12 o   59.629   2.0343   35.812   1.6938   36.541   3.1252   34.950   3.6980   60.321   2.5905   58.936   3.1373 1.385365 4.068589 
1 1 1   12    4   13 o   77.882   2.6776   58.905   2.7320   50.949   4.3042   72.731   7.4794   71.125   3.0258   84.639   4.4184 -13.51471 5.355159 
1 1 1   12    4   14 f   47.483   1.6468   22.736   1.0995   25.124   2.1743   20.292   2.2244   50.030   2.1730   44.936   2.4750 5.093258 3.293607 
1 1 1   12    4   15 o   16.523   1.4229   2.5552   0.2957   1.3124   0.4616   4.7713   0.8230   11.245   2.1296   21.801   1.8876 -10.55558 2.845709 
1 1 1   12    4   16 o   17.141   1.2566   2.9344   0.2929   2.8583   0.5005   3.0418   0.7062   16.884   1.4821   17.398   2.0297 -0.5134983 2.513211 
1 1 1   12    4   17 o   18.593   1.6929   3.6356   0.4080   2.1688   0.7841   5.2273   0.8508   14.391   2.8250   22.796   1.8662 -8.405513 3.385734 
1 1 1   12    4   18 o   76.404   2.1618   59.502   2.3320   61.487   4.5766   57.439   4.7546   77.756   2.9430   75.053   3.1675 2.702599 4.323650 
1 1 1   12    4   19 o   37.377   1.3786   14.156   0.7052   14.492   1.2401   13.713   1.6349   37.944   1.6341   36.809   2.2208 1.134548 2.757194 
1 1 1   12    4   20 o   13.520   1.7673   1.9523   0.3224   2.6081   0.6339   1.2735   0.6562   16.069   1.9726   10.972   2.9330 5.097307 3.534598 
1 1 1   12    4   21 o   32.994   1.2964   11.000   0.6045   11.650   1.2345   10.377   1.1845   33.952   1.8181   32.037   1.8486 1.915009 2.592826 
1 1 1   12    4   22 o   14.076   1.7493   2.0995   0.3334   2.5413   0.6506   1.6349   0.6840   15.803   2.0586   12.349   2.8288 3.454231 3.498567 
1 1 1   12    4   23 f   26.205   1.2940   6.9834   0.4782   6.6787   0.9064   7.3237   1.0121   25.617   1.7692   26.793   1.8887 -1.175974 2.587947 
1 1 1   12    4   24 o   10.413   2.6454   1.0575   0.4894   0.9898   1.1622   1.1066   0.8453   10.522   3.9972   10.304   3.4661 0.2177057 5.290702 
1 1 1   12    4   25 o   8.2463   2.4980   0.0352   0.5281  -0.5950   0.9565   0.8119   1.1789   6.6090   3.0577   9.8835   3.9509 -3.274488 4.995920 
1 1 1   12    4   26 o   9.0560   2.8495   0.0456   0.7371   0.0890   1.5348   0.0056   1.4180   9.2550   4.1132   8.8570   3.9445 0.3980236 5.698909 
1 1 1   12    5  -25 o   9.8813   2.8695   0.5990   0.6307   1.5237   1.5293  -0.0500   1.0733   11.880   4.5641   7.8824   3.4794 3.997900 5.739086 
1 1 1   12    5  -24 f   30.976   1.7583   10.013   0.7602   12.668   1.6460   7.7352   1.4125   34.845   2.3619   27.107   2.6053 7.738016 3.516592 
1 1 1   12    5  -23 o   16.320   2.2537   2.9354   0.5023   3.5812   0.9620   2.2299   1.0510   18.545   2.5938   14.096   3.6864 4.449395 4.507477 
1 1 1   12    5  -22 f   13.896   1.9646   2.0742   0.3707   1.8796   0.8341   2.2299   0.6673   13.077   3.2090   14.716   2.2673 -1.638988 3.929214 
1 1 1   12    5  -21 o   23.315   1.1897   5.4902   0.3904   5.3496   0.7340   5.6499   0.8341   23.010   1.5950   23.620   1.7658 -0.6096897 2.379495 
1 1 1   12    5  -20 o   37.880   1.2435   14.358   0.6551   13.330   1.1622   15.687   1.5014   36.369   1.5978   39.391   1.9058 -3.021736 2.487028 
1 1 1   12    5  -19 o   7.9556   2.1121   0.4837   0.3214   0.3948   0.6061   0.5839   0.6840   7.5012   2.8759   8.4099   3.0940 -0.9086981 4.224129 
1 1 1   12    5  -18 f   74.088   2.1413   56.195   2.2373   58.974   4.3820   53.296   4.5711   76.038   2.8815   72.138   3.1683 3.900497 4.282635 
1 1 1   12    5  -17 o   46.119   1.4148   21.000   0.8815   19.018   1.4625   24.006   2.2188   43.489   1.6815   48.749   2.2757 -5.259647 2.829548 
1 1 1   12    5  -16 o   93.031   2.8508   89.107   3.7051   90.693   6.8511   87.240   8.0689   94.169   3.6376   91.894   4.3903 2.275284 5.701540 
1 1 1   12    5  -15 o   97.178   3.2425   96.966   4.4510  100.614   8.8085   93.240   8.9976   99.102   4.4442   95.255   4.7229 3.847549 6.485085 
1 1 1   12    5  -14 f   98.042   3.1494   98.085   4.2856   97.144   7.6963   99.268   9.6704   97.738   3.9372   98.345   4.9166 -0.6064529 6.298761 
1 1 1   12    5  -13 o   55.478   1.9172   30.893   1.4751   30.185   2.6303   31.797   3.3588   54.796   2.4001   56.160   2.9904 -1.363441 3.834431 
1 1 1   12    5  -12 o   75.509   2.4083   57.197   2.5384   54.230   4.5766   60.892   5.6999   73.375   3.1187   77.643   3.6706 -4.268440 4.816586 
1 1 1   12    5  -11 o   52.135   1.6226   27.056   1.1853   32.948   2.6136   22.166   2.1688   57.286   2.2812   46.984   2.3080 10.30165 3.245119 
1 1 1   12    5  -10 o   85.383   2.5762   73.497   3.0806   74.177   5.7222   72.703   6.6731   85.863   3.3322   84.904   3.9298 0.9584808 5.152339 
1 1 1   12    5   -9 o   90.696   2.8079   79.755   3.3605   68.794   5.3385   98.378   9.0699   82.727   3.2266   98.665   4.5963 -15.93827 5.615751 
1 1 1   12    5   -8 o   68.686   2.1634   43.805   1.8689   35.112   2.7860   61.520   5.6777   59.178   2.3539   78.193   3.6305 -19.01527 4.326874 
1 1 1   12    5   -7 o   38.704   1.3726   12.799   0.6285   8.7863   0.8786   22.883   2.2077   29.627   1.4828   47.781   2.3102 -18.15349 2.745134 
1 1 1   12    5   -6 o   83.572   2.6043   70.178   3.0752   74.872   6.2838   65.680   6.0225   86.312   3.6402   80.831   3.7254 5.481361 5.208565 
1 1 1   12    5   -5 o   74.014   2.3709   51.282   2.2567   40.862   3.4366   71.213   6.5730   63.848   2.6913   84.180   3.9041 -20.33205 4.741844 
1 1 1   12    5   -4 o   95.725   3.1330   89.125   4.0819  112.942   10.299   73.488   6.7621  105.916   4.8618   85.534   3.9529 20.38260 6.265951 
1 1 1   12    5   -3 o   35.671   1.4207   8.0573   0.4633   26.759   2.5302   3.8648   0.5672   51.688   2.4476   19.654   1.4430 32.03396 2.841316 
1 1 1   12    5   -2 o  262.012   8.6714  713.162   32.102  737.461   66.336  690.377   62.204  266.170   12.461  257.853   12.062 8.317352 17.34283 
1 1 1   12    5   -1 o  257.109   8.4717  685.661   30.787  668.890   60.069  703.295   63.155  254.007   11.824  260.212   12.135 -6.205139 16.94347 
1 1 1   12    5    0 o  167.387   5.4150  283.806   12.782  301.090   27.109  268.387   24.184  172.124   7.8750  162.650   7.4345 9.474838 10.82992 
1 1 1   12    5    1 o  119.944   3.5462  141.579   5.8582  171.160   14.158  120.700   9.9930  130.324   5.4319  109.565   4.5603 20.75931 7.092381 
1 1 1   12    5    2 o   80.256   2.3749   64.570   2.6939   62.944   5.2551   66.281   5.5276   79.223   3.3167   81.289   3.3999 -2.066635 4.749707 
1 1 1   12    5    3 o   54.744   1.6581   29.905   1.2788   27.788   2.3968   32.326   2.7415   52.678   2.2749   56.811   2.4128 -4.133579 3.316191 
1 1 1   12    5    4 o  106.091   3.1427  110.560   4.5882   93.902   7.8075  134.302   11.127   96.677   4.0379  115.505   4.8168 -18.82800 6.285446 
1 1 1   12    5    5 o  123.853   4.0135  154.929   7.0262  158.714   14.403  151.324   13.719  125.313   5.7467  122.393   5.6044 2.920670 8.027093 
1 1 1   12    5    6 o  171.288   5.5930  300.254   13.543  293.828   26.537  306.952   27.660  169.457   7.8299  173.119   7.9887 -3.662552 11.18604 
1 1 1   12    5    7 o   33.989   1.2763   10.930   0.5795   8.2580   0.9231   15.437   1.5571   28.721   1.6071   39.257   1.9832 -10.53598 2.552578 
1 1 1   12    5    8 o   78.918   2.3979   62.073   2.6125   58.451   4.5600   66.931   6.1170   76.293   2.9884   81.543   3.7508 -5.249306 4.795755 
1 1 1   12    5    9 o   79.037   2.3945   62.850   2.6488   63.111   4.8992   62.544   5.7667   79.253   3.0908   78.821   3.6581 0.4321442 4.789046 
1 1 1   12    5   10 o   39.108   1.3904   15.446   0.7566   16.644   1.4125   14.064   1.6293   40.763   1.7325   37.452   2.1752 3.310596 2.780885 
1 1 1   12    5   11 o   94.422   3.0684   89.999   3.9442   87.601   6.7565   93.362   9.4758   93.123   3.6278   95.721   4.9497 -2.598656 6.136772 
1 1 1   12    5   12 o   99.636   3.2376  100.691   4.4152   99.880   7.6852  101.787   10.377   99.386   3.8663   99.887   5.1942 -0.5009384 6.475234 
1 1 1   12    5   13 o   28.106   1.2024   7.3810   0.4306   5.9613   0.6506   10.160   1.2735   24.396   1.3335   31.816   2.0013 -7.420233 2.404830 
1 1 1   12    5   14 o   61.685   1.9215   38.046   1.5816   36.785   2.6192   39.966   3.9927   60.497   2.1647   62.874   3.1752 -2.377499 3.842907 
1 1 1   12    5   15 o   33.130   1.2049   11.166   0.5477   12.228   0.9954   9.8651   1.2178   34.925   1.4250   31.336   1.9432 3.589792 2.409748 
1 1 1   12    5   16 o   26.623   1.1994   7.2268   0.4372   9.7427   0.9120   4.9103   0.8397   31.156   1.4636   22.091   1.9006 9.065327 2.398797 
1 1 1   12    5   17 o   49.678   1.3959   25.049   0.9703   28.878   1.9241   21.154   1.9574   53.569   1.7959   45.788   2.1375 7.780514 2.791800 
1 1 1   12    5   18 f   9.5099   2.1681   0.7805   0.2899   0.4504   0.4226   1.5014   0.9231   7.0348   2.4470   11.985   3.5797 -4.950224 4.336154 
1 1 1   12    5   19 o   18.216   1.3406   3.4634   0.3246   4.0539   0.5783   2.7082   0.7396   20.082   1.4400   16.351   2.2617 3.730843 2.681179 
1 1 1   12    5   20 o   29.243   1.1537   8.2476   0.4491   6.8232   0.7174   10.632   1.2012   26.046   1.3771   32.439   1.8514 -6.392662 2.307385 
1 1 1   12    5   21 o   44.465   1.3260   19.831   0.8239   17.495   1.4736   22.794   1.8685   41.561   1.7729   47.369   1.9722 -5.808041 2.651928 
1 1 1   12    5   22 o   24.270   1.2072   5.9786   0.4128   5.7722   0.7785   6.2115   0.8786   23.842   1.6327   24.698   1.7787 -0.8556328 2.414428 
1 1 1   12    5   23 o   21.695   1.4168   4.8109   0.4288   6.1003   0.9231   3.6925   0.8008   24.433   1.8891   18.958   2.1120 5.474710 2.833560 
1 1 1   12    5   24 o   11.230   2.6091   1.3130   0.4794   1.6182   0.7229   0.7118   1.4236   12.077   3.0022   10.383   4.2680 1.693886 5.218135 
1 1 1   12    5   25 o   21.543   4.6620   5.8056   1.9519   5.8056   1.9519  ?   ?    21.543   4.6620  ?   ?       ?      ? 
1 1 1   12    6  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6  -23 f   21.485   2.9247   4.8992   1.2568   4.8992   1.2568  ?   ?    21.485   2.9247  ?   ?       ?      ? 
1 1 1   12    6  -22 o   23.462   2.8323   5.7667   1.3291   5.7667   1.3291  ?   ?    23.462   2.8323  ?   ?       ?      ? 
1 1 1   12    6  -21 o   16.709   1.5942   2.8917   0.3726   3.3699   0.7452   2.4134   0.7452   18.140   2.0540   15.278   2.4388 2.862224 3.188453 
1 1 1   12    6  -20 o   30.458   1.1528   9.1124   0.4837   7.1569   0.8230   11.900   1.1734   26.623   1.5457   34.293   1.7108 -7.669939 2.305615 
1 1 1   12    6  -19 o   66.288   1.8746   44.928   1.7374   45.505   3.2142   44.248   3.7814   66.875   2.4032   65.700   2.8778 1.174667 3.749240 
1 1 1   12    6  -18 o   41.729   1.3384   17.662   0.7840   19.825   1.5515   15.454   1.5849   44.351   1.7491   39.106   2.0264 5.245289 2.676840 
1 1 1   12    6  -17 o   57.575   1.6397   33.709   1.3233   35.273   2.5024   31.953   2.8083   59.061   2.1185   56.089   2.5034 2.971230 3.279484 
1 1 1   12    6  -16 o   14.745   1.4677   2.1377   0.2967   1.8184   0.5005   2.6025   0.7285   13.439   1.8620   16.051   2.2692 -2.612137 2.935386 
1 1 1   12    6  -15 o   8.7493   2.0022   0.7069   0.3026   1.0788   0.5617   0.2725   0.6562   10.145   2.7141   7.3533   2.9442 2.792045 4.004346 
1 1 1   12    6  -14 o   36.170   1.2604   13.098   0.6211   12.879   1.0677   13.402   1.4848   35.834   1.4898   36.507   2.0336 -0.6728210 2.520886 
1 1 1   12    6  -13 o   38.570   1.3424   15.086   0.7215   17.901   1.4347   12.240   1.4514   42.240   1.6983   34.900   2.0794 7.340340 2.684753 
1 1 1   12    6  -12 o  106.031   3.0652  114.968   4.5714  119.849   8.7751  109.661   9.5425  108.523   4.0430  103.540   4.6082 4.982903 6.130329 
1 1 1   12    6  -11 o   72.158   2.3600   52.761   2.3554   54.553   4.2541   50.538   5.2773   73.616   2.8894   70.700   3.7322 2.916100 4.719915 
1 1 1   12    6  -10 o   34.167   1.1971   11.511   0.5675   15.315   1.3013   8.5694   1.0065   39.093   1.6643   29.240   1.7211 9.852339 2.394198 
1 1 1   12    6   -9 o   71.647   2.2442   49.124   2.0911   41.140   3.2476   63.561   5.8723   63.983   2.5378   79.311   3.7021 -15.32821 4.488436 
1 1 1   12    6   -8 o   83.669   2.5404   70.226   2.9482   67.954   5.2439   73.143   6.7343   82.195   3.1899   85.143   3.9547 -2.947571 5.080890 
1 1 1   12    6   -7 o   88.021   2.6697   77.553   3.2495   74.133   5.7166   82.057   7.5295   85.857   3.3292   90.184   4.1745 -4.326843 5.339459 
1 1 1   12    6   -6 o   18.597   0.9777   3.1623   0.2365   2.1298   0.3615   5.1160   0.6840   14.588   1.2389   22.606   1.5129 -8.017545 1.955377 
1 1 1   12    6   -5 o   95.569   2.8698   92.125   3.8412   93.140   7.1402   90.943   8.3136   96.199   3.7112   94.938   4.3784 1.260445 5.739627 
1 1 1   12    6   -4 o   90.999   2.7313   83.426   3.4819   84.153   6.4729   82.580   7.5350   91.477   3.5380   90.521   4.1621 0.9568558 5.462612 
1 1 1   12    6   -3 o  125.961   3.7451  160.791   6.6530  176.470   13.441  145.424   13.174  132.107   5.0870  119.814   5.4976 12.29354 7.490115 
1 1 1   12    6   -2 o  153.730   5.0100  240.610   10.860  255.602   23.050  227.253   20.536  158.157   7.2870  149.303   6.8774 8.854080 10.01999 
1 1 1   12    6   -1 o  102.791   3.1806  106.551   4.6195  112.698   9.3090  100.497   9.1700  105.753   4.4013   99.830   4.5928 5.922241 6.361207 
1 1 1   12    6    0 o  234.102   7.0655  566.282   23.231  621.221   50.949  520.235   42.702  244.076   10.437  224.127   9.5264 19.94908 14.13102 
1 1 1   12    6    1 o   42.328   1.3165   17.917   0.7870   18.774   1.6405   17.128   1.5126   43.298   1.8944   41.358   1.8286 1.939648 2.632996 
1 1 1   12    6    2 o  101.022   3.1064  102.268   4.4148  116.079   9.5759   90.454   8.1912  107.301   4.4622   94.744   4.3228 12.55744 6.212711 
1 1 1   12    6    3 o  146.378   4.3313  217.629   8.9615  223.377   18.379  212.160   17.489  148.235   6.1992  144.522   6.0507 3.713852 8.662619 
1 1 1   12    6    4 o   39.662   1.2581   15.526   0.6954   13.396   1.2290   18.301   1.6015   36.578   1.6799   42.746   1.8733 -6.168217 2.516262 
1 1 1   12    6    5 o  121.937   3.6217  147.729   6.1088  127.679   10.555  175.280   14.503  112.415   4.6945  131.459   5.5161 -19.04317 7.243328 
1 1 1   12    6    6 f   40.683   1.3664   16.433   0.7797   19.463   1.7239   13.930   1.4236   44.076   1.9556   37.290   1.9088 6.786076 2.732755 
1 1 1   12    6    7 o   28.208   1.0873   7.9014   0.4273   7.3349   0.7618   8.6250   0.9732   27.069   1.4072   29.348   1.6580 -2.278471 2.174668 
1 1 1   12    6    8 f   95.433   2.9663   89.943   3.9179  112.125   9.3257   73.871   6.7565  105.299   4.4282   85.567   3.9481 19.73180 5.932658 
1 1 1   12    6    9 o   88.422   2.7888   78.627   3.4428   73.977   6.2004   84.431   7.7408   85.582   3.6225   91.262   4.2410 -5.679817 5.577505 
1 1 1   12    6   10 o   80.544   2.6300   65.431   2.8957   64.718   5.0215   66.403   6.8399   80.148   3.1326   80.939   4.2254 -0.7908096 5.259951 
1 1 1   12    6   11 o  109.564   3.6575  118.355   5.1939  105.402   8.1356  141.225   14.364  102.024   3.9871  117.104   6.1330 -15.07983 7.315072 
1 1 1   12    6   12 o   56.422   1.8057   31.900   1.3844   31.091   2.3634   33.043   3.3421   55.624   2.1244   57.220   2.9204 -1.596207 3.611355 
1 1 1   12    6   13 o   44.080   1.5286   19.620   0.9440   20.792   1.7906   18.312   1.9964   45.499   1.9677   42.661   2.3398 2.838181 3.057235 
1 1 1   12    6   14 o   36.993   1.2452   13.686   0.6190   13.441   1.0399   14.047   1.5293   36.612   1.4202   37.374   2.0459 -0.7617989 2.490501 
1 1 1   12    6   15 o   40.510   1.3534   16.299   0.7409   15.298   1.2401   17.784   1.8407   39.026   1.5888   41.994   2.1916 -2.967857 2.706872 
1 1 1   12    6   16 o   24.861   1.2048   6.5024   0.3801   10.594   0.8230   2.9918   0.7062   32.497   1.2663   17.226   2.0499 15.27079 2.409519 
1 1 1   12    6   17 o   22.315   1.1657   4.9528   0.3488   4.6990   0.5783   5.3385   0.8786   21.629   1.3370   23.001   1.9100 -1.371664 2.331435 
1 1 1   12    6   18 o   16.029   1.5480   2.4019   0.3262   1.6349   0.5060   3.7925   0.9176   12.722   1.9888   19.335   2.3727 -6.613441 3.096010 
1 1 1   12    6   19 o   15.138   1.8162   2.5384   0.3586   4.0039   0.7285   1.1177   0.7062   19.909   1.8295   10.367   3.1381 9.541784 3.632484 
1 1 1   12    6   20 o   52.479   1.3580   27.334   0.9511   24.874   1.5515   31.230   2.4579   49.627   1.5631   55.331   2.2211 -5.703255 2.716027 
1 1 1   12    6   21 o   10.376   1.9406   1.0869   0.3505   1.8295   0.5783  -0.0556   0.8897   13.348   2.1664   7.4041   3.2204 5.943934 3.881251 
1 1 1   12    6   22 o   35.305   1.2171   12.814   0.5926   13.858   1.0844   11.556   1.3068   36.991   1.4657   33.619   1.9436 3.372169 2.434301 
1 1 1   12    6   23 o   20.050   2.7539   5.0160   0.5484   5.6610   0.7618   3.3588   1.9574   23.573   1.6159   16.526   5.2655 7.047548 5.507844 
1 1 1   12    6   24 o   13.527   2.4954   2.0669   0.4365   2.1688   0.6284   1.8351   1.4292   14.415   2.1797   12.640   4.4896 1.774186 4.990723 
1 1 1   12    7  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7  -23 o   10.473   3.6775   1.1678   0.9565   1.1678   0.9565  ?   ?    10.473   3.6775  ?   ?       ?      ? 
1 1 1   12    7  -22 o   18.379   3.0256   3.5979   1.1122   3.5979   1.1122  ?   ?    18.379   3.0256  ?   ?       ?      ? 
1 1 1   12    7  -21 o   11.792   2.9209   1.4103   0.5776   1.3735   0.9454   1.4681   1.4848   11.329   3.6643   12.255   4.5498 -0.9268255 5.841885 
1 1 1   12    7  -20 o   16.873   2.2859   3.3472   0.4960   4.4376   0.8564   1.8462   1.1789   20.814   2.0572   12.931   4.0829 7.882895 4.571896 
1 1 1   12    7  -19 o   12.829   2.3171   1.8055   0.4354   1.1845   0.9620   2.3189   0.7952   10.887   3.6978   14.772   2.7934 -3.885131 4.634269 
1 1 1   12    7  -18 o   19.001   1.2995   3.7433   0.3171   4.0539   0.5227   3.2643   0.8063   20.080   1.3016   17.923   2.2495 2.157242 2.598908 
1 1 1   12    7  -17 o   60.310   1.7401   36.796   1.4417   35.812   2.5135   38.120   3.3810   59.493   2.1125   61.126   2.7656 -1.632854 3.480111 
1 1 1   12    7  -16 o   43.951   1.3009   19.670   0.7955   21.799   1.5070   17.289   1.6850   46.536   1.6192   41.365   2.0367 5.171207 2.601893 
1 1 1   12    7  -15 o   14.661   1.6669   2.3551   0.2846   2.6970   0.4504   1.7684   0.7730   16.393   1.3739   12.929   3.0376 3.463923 3.333824 
1 1 1   12    7  -14 o   81.439   2.1469   67.468   2.4493   81.890   5.1494   54.386   4.6712   89.816   2.8666   73.063   3.1967 16.75364 4.293774 
1 1 1   12    7  -13 o   65.647   2.0650   43.105   1.8450   40.072   3.1197   47.496   4.5155   62.986   2.4765   68.308   3.3052 -5.321373 4.130077 
1 1 1   12    7  -12 o   29.018   1.1958   8.4959   0.4712   8.7362   0.8175   8.1690   1.1122   29.522   1.3845   28.514   1.9502 1.007658 2.391677 
1 1 1   12    7  -11 o   72.938   2.1344   53.706   2.1723   53.435   3.9649   54.035   4.8046   72.802   2.7231   73.074   3.2875 -0.2723694 4.268841 
1 1 1   12    7  -10 o   55.860   1.6952   30.460   1.2670   26.715   2.0575   36.463   3.2976   51.577   1.9946   60.143   2.7415 -8.566742 3.390319 
1 1 1   12    7   -9 o   86.925   2.6717   74.954   3.1512   67.765   5.2662   85.666   7.8465   81.975   3.2121   91.875   4.2702 -9.899513 5.343390 
1 1 1   12    7   -8 o   85.216   2.7644   73.452   3.2371   73.493   5.6944   73.399   7.5017   85.374   3.3349   85.058   4.4098 0.3166199 5.528815 
1 1 1   12    7   -7 o   27.336   1.0556   7.5124   0.4005   7.7352   0.7285   7.2403   0.8897   27.793   1.3105   26.879   1.6551 0.9147072 2.111135 
1 1 1   12    7   -6 o  112.732   3.4178  128.488   5.3340  122.802   9.4146  135.920   12.306  110.079   4.2763  115.385   5.3327 -5.306580 6.835534 
1 1 1   12    7   -5 o   78.301   2.3587   61.869   2.5978   64.496   4.9826   59.007   5.4275   80.076   3.1112   76.527   3.5461 3.549377 4.717453 
1 1 1   12    7   -4 o   74.684   2.3686   54.140   2.3763   45.828   3.8593   67.460   6.1837   67.548   2.8567   81.820   3.7789 -14.27228 4.737134 
1 1 1   12    7   -3 o   69.302   2.1560   46.600   2.0431   61.381   5.0994   36.719   3.4088   78.132   3.2633   60.472   2.8185 17.65975 4.311985 
1 1 1   12    7   -2 o   37.512   1.3163   13.125   0.6413   10.143   0.9843   18.701   1.8407   31.829   1.5462   43.195   2.1306 -11.36642 2.632550 
1 1 1   12    7   -1 o   51.138   1.5599   26.109   1.1227   28.160   2.4246   24.340   2.0909   52.997   2.2875   49.280   2.1215 3.716801 3.119780 
1 1 1   12    7    0 o  128.847   3.8157  168.267   6.9443  162.340   13.391  174.652   14.425  126.529   5.2916  131.166   5.4988 -4.637878 7.631319 
1 1 1   12    7    1 o   43.813   1.3658   19.175   0.8432   18.095   1.5849   20.403   1.8017   42.501   1.8645   45.125   1.9964 -2.623146 2.731654 
1 1 1   12    7    2 o   41.484   1.4552   14.355   0.6940   26.998   2.5691   9.6760   0.9509   51.879   2.4761   31.088   1.5294 20.79143 2.910336 
1 1 1   12    7    3 o   18.820   0.8919   3.1441   0.2131   5.7055   0.6506   1.8963   0.3170   23.875   1.3626   13.766   1.1513 10.10894 1.783854 
1 1 1   12    7    4 o   75.063   2.3614   56.729   2.5026   58.328   4.8992   55.059   5.1160   76.162   3.2163   73.964   3.4585 2.197495 4.722875 
1 1 1   12    7    5 o   23.036   1.0177   4.6256   0.2914   2.3745   0.4282   9.4202   0.9120   15.400   1.3902   30.672   1.4867 -15.27143 2.035400 
1 1 1   12    7    6 o   35.687   1.1871   12.597   0.5912   14.714   1.3513   10.949   1.0510   38.315   1.7634   33.059   1.5896 5.256058 2.374103 
1 1 1   12    7    7 o   87.719   2.7855   75.430   3.2920   64.612   5.3830   92.461   8.4748   80.024   3.3633   95.415   4.4411 -15.39040 5.570919 
1 1 1   12    7    8 o  108.034   3.6077  119.219   5.4437  121.768   10.065  116.218   11.856  109.488   4.5965  106.581   5.5619 2.907578 7.215465 
1 1 1   12    7    9 o   43.353   1.5913   17.809   0.8883   14.798   1.3624   23.450   2.5525   38.418   1.7731   48.288   2.6429 -9.869774 3.182641 
1 1 1   12    7   10 o   36.795   1.3594   12.922   0.6509   10.866   1.0121   16.627   1.8240   32.922   1.5371   40.667   2.2426 -7.745087 2.718783 
1 1 1   12    7   11 o   26.632   1.2091   7.2743   0.4412   8.7974   0.8453   5.6110   0.9231   29.627   1.4265   23.638   1.9526 5.989323 2.418186 
1 1 1   12    7   12 o   33.899   1.3304   10.919   0.5917   19.124   1.5515   5.8612   0.9565   43.646   1.7774   24.151   1.9802 19.49436 2.660851 
1 1 1   12    7   13 o   55.925   1.6762   31.478   1.2631   31.080   2.1354   32.053   3.0919   55.581   1.9210   56.268   2.7474 -0.6866837 3.352395 
1 1 1   12    7   14 o   22.371   1.1475   5.1363   0.3367   5.5498   0.5672   4.5321   0.8286   23.527   1.2055   21.214   1.9529 2.312067 2.294955 
1 1 1   12    7   15 o   15.217   1.7269   2.5859   0.3280   3.5423   0.6006   1.4347   0.7229   18.774   1.5995   11.659   3.0611 7.114912 3.453805 
1 1 1   12    7   16 o   24.928   1.1561   6.4382   0.3887   7.6018   0.7118   5.0382   0.8564   27.514   1.2935   22.343   1.9164 5.170444 2.312130 
1 1 1   12    7   17 o   25.989   1.1764   6.8252   0.4062   6.9122   0.6784   6.6953   1.0121   26.233   1.2931   25.744   1.9657 0.4890327 2.352852 
1 1 1   12    7   18 o   50.422   1.4581   25.803   1.0146   26.042   1.8073   25.497   2.3133   50.774   1.7797   50.069   2.3102 0.7058640 2.916222 
1 1 1   12    7   19 o   19.643   1.2852   3.9603   0.3387   4.1985   0.5839   3.6313   0.8063   20.405   1.4308   18.881   2.1353 1.524046 2.570308 
1 1 1   12    7   20 o   15.423   1.7214   2.4560   0.3634   1.9797   0.6506   3.0585   0.8230   13.638   2.4767   17.208   2.3914 -3.570031 3.442768 
1 1 1   12    7   21 o   17.953   1.4806   3.2073   0.3589   2.7527   0.5895   3.9149   0.9176   16.436   1.7932   19.469   2.3564 -3.033604 2.961119 
1 1 1   12    7   22 o   21.335   2.3175   5.0447   0.4724   5.1605   0.6506   4.7379   1.7239   22.551   1.4426   20.120   4.4048 2.430389 4.635007 
1 1 1   12    7   23 o   18.660   2.9035   4.3613   0.5546   4.7268   0.7452   3.2976   2.1688   21.448   1.7371   15.872   5.5411 5.575686 5.806992 
1 1 1   12    7   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8  -23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8  -22 o   8.3620   2.8917   0.7062   0.5895   0.7062   0.5895  ?   ?    8.3620   2.8917  ?   ?       ?      ? 
1 1 1   12    8  -21 o   30.645   1.7888   10.083   0.7417   12.801   1.4403   7.1958   1.5293   35.256   2.0426   26.033   2.9371 9.222986 3.577558 
1 1 1   12    8  -20 o   12.590   2.3482   1.7282   0.3923   1.7851   0.5950   1.6182   1.1511   12.951   2.3866   12.229   4.0448 0.7221441 4.696447 
1 1 1   12    8  -19 o   39.898   1.6346   15.863   0.8105   14.553   1.2290   18.401   2.3801   37.862   1.6230   41.933   2.8379 -4.071728 3.269216 
1 1 1   12    8  -18 o   29.901   1.2201   9.0221   0.4589   8.9420   0.7174   9.1644   1.2735   29.813   1.2031   29.990   2.1231 -0.1776333 2.440297 
1 1 1   12    8  -17 o   44.485   1.3255   20.191   0.8192   21.571   1.5181   18.573   1.7795   46.215   1.6425   42.756   2.0810 3.458427 2.651083 
1 1 1   12    8  -16 o   42.312   1.3318   18.106   0.7897   21.777   1.6460   14.720   1.5181   46.465   1.7713   38.159   1.9892 8.306084 2.663518 
1 1 1   12    8  -15 o   56.886   1.5567   32.751   1.2396   40.089   2.6136   26.131   2.3578   62.986   2.0748   50.786   2.3213 12.20021 3.113391 
1 1 1   12    8  -14 o   82.749   2.2244   69.595   2.4929   67.248   4.2263   72.970   6.0781   81.360   2.5973   84.138   3.6120 -2.777519 4.448856 
1 1 1   12    8  -13 o   57.357   1.5450   33.437   1.2403   37.230   2.4079   29.406   2.5580   60.783   1.9807   53.931   2.3716 6.852501 3.089919 
1 1 1   12    8  -12 o   66.128   2.0103   44.249   1.8051   43.687   3.0919   45.038   4.3375   65.773   2.3504   66.483   3.2621 -0.7102585 4.020664 
1 1 1   12    8  -11 o   33.616   1.1142   11.160   0.5143   10.076   0.8786   12.690   1.2401   31.695   1.3861   35.537   1.7448 -3.842068 2.228336 
1 1 1   12    8  -10 o   22.067   1.0193   4.9747   0.3097   6.0169   0.6006   3.8648   0.6395   24.506   1.2254   19.627   1.6292 4.879759 2.038556 
1 1 1   12    8   -9 f   33.505   1.1476   11.322   0.5394   12.885   1.0733   9.7427   1.0844   35.850   1.4969   31.160   1.7400 4.689728 2.295267 
1 1 1   12    8   -8 o   71.419   2.0942   51.432   2.0880   50.821   3.8092   52.173   4.6211   71.011   2.6821   71.826   3.2169 -0.8154068 4.188332 
1 1 1   12    8   -7 f  119.160   3.7108  141.347   5.8812  123.591   9.4758  170.398   15.504  110.142   4.3016  128.179   6.0477 -18.03661 7.421538 
1 1 1   12    8   -6 f   85.585   2.6040   74.157   3.1230   75.295   5.8278   72.842   6.7287   86.369   3.3738   84.801   3.9674 1.568542 5.207921 
1 1 1   12    8   -5 o   63.898   1.9515   41.171   1.7565   43.998   3.4422   38.226   3.5868   66.164   2.6013   61.632   2.9098 4.531612 3.903048 
1 1 1   12    8   -4 o   30.871   1.1299   9.5496   0.4917   10.710   1.0121   8.4526   0.9565   32.697   1.5477   29.044   1.6466 3.653452 2.259780 
1 1 1   12    8   -3 o   42.018   1.4059   17.725   0.8332   18.129   1.6127   17.294   1.7239   42.519   1.8964   41.517   2.0761 1.001148 2.811875 
1 1 1   12    8   -2 o   90.794   2.7026   83.213   3.4618   78.932   6.5786   87.968   7.3070   88.361   3.7226   93.227   3.9190 -4.866241 5.405161 
1 1 1   12    8   -1 o   97.584   3.0471   96.623   4.2014   90.476   8.2580  102.988   8.5527   94.404   4.3737  100.765   4.2439 -6.360466 6.094281 
1 1 1   12    8    0 o  155.249   4.6832  248.808   10.253  264.416   21.749  234.888   19.396  159.694   6.8095  150.803   6.4311 8.890991 9.366323 
1 1 1   12    8    1 o   71.482   2.1534   51.441   2.1754   53.085   4.4765   49.887   4.2319   72.585   3.0836   70.378   3.0065 2.206985 4.306726 
1 1 1   12    8    2 o  100.310   2.9895  101.363   4.2085  112.164   9.2867   92.411   7.6963  105.099   4.4181   95.520   4.0287 9.579514 5.979084 
1 1 1   12    8    3 o  142.311   4.2610  207.475   8.5389  193.959   15.965  223.015   18.357  137.486   5.8062  147.136   6.2380 -9.650162 8.521995 
1 1 1   12    8    4 o  100.056   3.1213  101.392   4.3898   98.690   8.1912  104.512   9.4591   98.706   4.1493  101.406   4.6640 -2.699455 6.242559 
1 1 1   12    8    5 o  108.596   3.2355  118.592   4.9111  106.297   8.8085  134.085   11.100  102.395   4.3012  114.797   4.8345 -12.40173 6.470917 
1 1 1   12    8    6 o   54.126   1.6661   28.228   1.2170   37.013   3.1586   22.722   1.9797   60.670   2.6031   47.583   2.0802 13.08699 3.332205 
1 1 1   12    8    7 o   96.678   2.8961   93.024   3.8584   79.660   6.5953  111.864   9.2979   88.632   3.7206  104.723   4.4393 -16.09124 5.792208 
1 1 1   12    8    8 o   52.838   1.6330   27.988   1.2098   26.893   2.2244   29.295   2.6526   51.728   2.1501   53.947   2.4585 -2.219429 3.266019 
1 1 1   12    8    9 o   29.514   1.3323   7.4380   0.4729   4.7768   0.6673   13.913   1.6238   21.827   1.5286   37.201   2.1825 -15.37375 2.664541 
1 1 1   12    8   10 o   76.405   2.3852   55.996   2.3362   47.079   3.5757   72.804   6.7398   68.322   2.6168   84.488   3.9886 -16.16640 4.770391 
1 1 1   12    8   11 o   37.161   1.3023   13.963   0.6784   16.071   1.3569   11.856   1.3569   39.997   1.6962   34.326   1.9765 5.671459 2.604520 
1 1 1   12    8   12 o   42.379   1.3645   17.790   0.7594   16.805   1.2234   19.402   2.0019   40.913   1.4951   43.845   2.2830 -2.932102 2.728995 
1 1 1   12    8   13 o   28.633   1.1422   8.2865   0.4273   8.4470   0.7007   8.0355   1.0955   29.022   1.2071   28.243   1.9394 0.7793274 2.284407 
1 1 1   12    8   14 o   72.351   1.9240   52.449   1.8240   49.681   2.9362   56.988   4.8158   70.123   2.0936   74.579   3.2286 -4.455818 3.847993 
1 1 1   12    8   15 o   13.348   1.6221   1.7961   0.2697   1.6794   0.4226   2.0019   0.7452   12.917   1.6359   13.779   2.8014 -0.8615990 3.244108 
1 1 1   12    8   16 o   9.2450   1.9923   0.8385   0.2614   0.7118   0.4059   1.0677   0.7340   8.2663   2.3462   10.224   3.2207 -1.957320 3.984683 
1 1 1   12    8   17 o   28.712   1.2102   8.5622   0.4713   11.189   0.9342   5.8890   0.9509   33.329   1.4016   24.094   1.9733 9.234035 2.420392 
1 1 1   12    8   18 o   16.656   1.4180   2.7466   0.3047   2.5247   0.4782   3.1364   0.8397   15.813   1.5121   17.500   2.3992 -1.686119 2.835964 
1 1 1   12    8   19 o   14.335   1.8952   2.2023   0.3330   2.2689   0.5227   2.0853   0.9176   14.931   1.7504   13.739   3.3620 1.192017 3.790386 
1 1 1   12    8   20 o   7.8761   2.1631   0.4525   0.3254   0.4504   0.5227   0.4560   0.8619   7.2973   2.7015   8.4549   3.3789 -1.157549 4.326118 
1 1 1   12    8   21 o   34.348   1.5338   11.985   0.6635   11.428   1.0288   12.996   1.8685   33.523   1.5344   35.172   2.6562 -1.648899 3.067501 
1 1 1   12    8   22 o   12.182   2.5818   1.6762   0.4616   1.5960   0.7563   1.8017   1.1845   11.893   3.1349   12.471   4.1030 -0.5784550 5.163574 
1 1 1   12    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9  -21 o   21.220   1.7558   4.6322   0.7452   4.6322   0.7452  ?   ?    21.220   1.7558  ?   ?       ?      ? 
1 1 1   12    9  -20 o   21.356   2.1442   5.1463   0.5390   5.7611   0.8675   4.1373   1.4236   23.699   1.8302   19.012   3.8782 4.686909 4.288395 
1 1 1   12    9  -19 o   22.185   2.3326   5.3919   0.5631   5.5220   0.8286   5.1160   1.7573   23.263   1.7809   21.106   4.3119 2.156429 4.665224 
1 1 1   12    9  -18 o   14.920   2.1190   2.4045   0.4061   2.4969   0.6617   2.2577   1.0510   15.606   2.1201   14.233   3.6697 1.373200 4.238095 
1 1 1   12    9  -17 o   25.275   1.1630   6.5877   0.3902   7.0957   0.6673   5.8723   0.9398   26.537   1.2573   24.013   1.9568 2.524145 2.325945 
1 1 1   12    9  -16 o   29.172   1.1575   8.7037   0.4629   9.3868   0.8341   7.8520   1.0399   30.521   1.3665   27.823   1.8687 2.698238 2.315053 
1 1 1   12    9  -15 o   33.865   1.1851   11.642   0.5495   12.112   0.9732   11.033   1.2623   34.698   1.4023   33.033   1.9107 1.665485 2.370109 
1 1 1   12    9  -14 o   12.876   1.9176   1.6300   0.3421   0.8619   0.5672   2.7971   0.8619   9.1747   2.8195   16.576   2.5999 -7.401586 3.835220 
1 1 1   12    9  -13 f   7.1241   2.0055   0.2839   0.2766   0.3281   0.4226   0.2002   0.8008   6.5052   2.4250   7.7429   3.1950 -1.237683 4.011020 
1 1 1   12    9  -12 o   27.615   1.1977   7.7004   0.4622   9.4424   0.9620   6.0892   0.8897   30.644   1.5697   24.586   1.8095 6.057817 2.395465 
1 1 1   12    9  -11 o   9.2594   1.7179   0.9004   0.2275   0.9787   0.4171   0.8063   0.5005   9.6574   2.2067   8.8614   2.6336 0.7960625 3.435868 
1 1 1   12    9  -10 o   49.004   1.3238   23.548   0.8959   30.296   2.1521   18.735   1.5348   54.850   1.9618   43.159   1.7781 11.69015 2.647680 
1 1 1   12    9   -9 o  104.301   3.1555  110.201   4.3575  101.509   7.0624  124.203   11.378   99.681   3.5425  108.920   5.2229 -9.238617 6.310948 
1 1 1   12    9   -8 o   36.774   1.1659   13.551   0.5954   13.352   1.0677   13.802   1.3457   36.484   1.4632   37.064   1.8154 -0.5797386 2.331709 
1 1 1   12    9   -7 o   67.830   2.0084   45.508   1.8433   41.062   3.0641   52.223   4.6267   63.853   2.3993   71.807   3.2216 -7.953983 4.016879 
1 1 1   12    9   -6 o   34.271   1.1745   11.215   0.5425   17.356   1.3902   7.2848   0.8897   41.593   1.6712   26.948   1.6508 14.64522 2.349090 
1 1 1   12    9   -5 o  104.115   3.1361  109.891   4.5441  102.621   8.0911  119.204   10.366  100.410   4.0290  107.820   4.8069 -7.409592 6.272111 
1 1 1   12    9   -4 o   99.878   2.9678  101.747   4.1856  104.484   8.2024   98.895   8.5471  101.316   4.0479   98.440   4.3413 2.876572 5.935676 
1 1 1   12    9   -3 o   87.503   2.4942   76.570   3.0381   67.560   5.3607   88.357   7.0123   81.719   3.2800   93.287   3.7585 -11.56741 4.988424 
1 1 1   12    9   -2 o   43.392   1.3738   17.469   0.7742   25.964   2.2355   12.968   1.1845   50.825   2.1992   35.960   1.6470 14.86533 2.747535 
1 1 1   12    9   -1 o   94.133   2.9465   90.182   3.9080   90.348   8.2246   90.031   7.4461   94.134   4.3686   94.132   3.9551 0.2021790E-02 5.892993 
1 1 1   12    9    0 o   87.549   2.6117   77.693   3.2328   78.971   6.5730   76.457   6.3617   88.247   3.7242   86.851   3.6624 1.395935 5.223303 
1 1 1   12    9    1 o   28.389   1.0319   7.9365   0.4071   9.5425   0.9509   6.7343   0.7118   30.853   1.5410   25.925   1.3728 4.927998 2.063803 
1 1 1   12    9    2 o   74.678   2.2331   56.237   2.3527   53.318   4.4710   59.480   4.9659   72.656   3.0768   76.699   3.2373 -4.042694 4.466156 
1 1 1   12    9    3 o  116.982   3.3390  139.650   5.5017  150.662   11.811  130.048   10.299  121.193   4.8730  112.770   4.5663 8.423256 6.678070 
1 1 1   12    9    4 o   55.131   1.6160   30.425   1.2532   33.093   2.7193   28.144   2.3245   57.351   2.3707   52.912   2.1965 4.439335 3.231908 
1 1 1   12    9    5 o  100.233   2.8534  100.873   3.9806   88.686   7.0179  116.846   9.1978   93.452   3.7548  107.015   4.2974 -13.56290 5.706719 
1 1 1   12    9    6 o  168.187   4.9152  297.245   11.629  275.688   21.587  322.417   25.208  161.963   6.6643  174.411   7.2265 -12.44722 9.830354 
1 1 1   12    9    7 o   44.033   1.3299   19.418   0.8256   20.742   1.7573   18.245   1.5571   45.439   1.9336   42.627   1.8264 2.811989 2.659808 
1 1 1   12    9    8 o   77.372   2.3559   60.951   2.5484   62.460   4.7323   59.190   5.5220   78.522   3.0134   76.222   3.6223 2.300552 4.711853 
1 1 1   12    9    9 o   17.956   1.5140   3.5172   0.3354   4.5655   0.6061   2.2188   0.7507   21.330   1.4209   14.582   2.6739 6.747984 3.027955 
1 1 1   12    9   10 o   82.616   2.2617   69.758   2.6231   73.460   5.0104   65.691   5.5053   85.038   2.9460   80.193   3.4325 4.845253 4.523380 
1 1 1   12    9   11 o   34.459   1.1775   11.853   0.5588   11.311   0.9732   12.584   1.3124   33.563   1.4498   35.355   1.8560 -1.792702 2.355096 
1 1 1   12    9   12 o   11.817   1.7900   1.4050   0.2740   1.1455   0.4393   1.8351   0.7285   10.456   2.1731   13.178   2.8449 -2.722096 3.579908 
1 1 1   12    9   13 o   35.491   1.1517   12.853   0.5589   14.008   1.0065   11.411   1.2568   37.345   1.3476   33.637   1.8681 3.707203 2.303453 
1 1 1   12    9   14 o   43.702   1.3367   18.963   0.7796   17.706   1.2790   20.926   1.9964   41.949   1.5245   45.454   2.1960 -3.505089 2.673310 
1 1 1   12    9   15 o   10.099   2.0376   1.0621   0.2965   1.1678   0.4727   0.8842   0.7952   10.519   2.3095   9.6790   3.3576 0.8404684 4.075181 
1 1 1   12    9   16 o   14.995   1.8971   2.5141   0.3587   3.1197   0.6173   1.6738   0.8564   17.552   1.7584   12.438   3.3622 5.113674 3.794286 
1 1 1   12    9   17 o   15.742   1.4613   2.4734   0.3084   2.2411   0.5060   2.8361   0.7897   14.867   1.7019   16.617   2.3760 -1.749806 2.922671 
1 1 1   12    9   18 o   39.853   2.1404   17.428   0.8599   18.423   1.2067   14.959   2.9918   42.684   1.4135   37.021   4.0406 5.662968 4.280731 
1 1 1   12    9   19 o   8.9294   2.2820   0.6131   0.3403   0.1891   0.5172   1.4292   0.9954   6.3509   2.5851   11.508   3.7613 -5.157000 4.564036 
1 1 1   12    9   20 f   39.197   2.3347   16.190   1.0083   15.487   1.4347   17.851   3.3922   38.848   1.8466   39.546   4.2888 -0.6985703 4.669468 
1 1 1   12    9   21 o   11.674   4.8155   1.1400   1.8184   1.1400   1.8184  ?   ?    11.674   4.8155  ?   ?       ?      ? 
1 1 1   12   10  -20 o   10.084   3.8452   1.0010   1.0788   1.0010   1.0788  ?   ?    10.084   3.8452  ?   ?       ?      ? 
1 1 1   12   10  -19 o   19.223   2.6030   4.7824   0.5899   6.0058   0.9176   2.5803   1.6516   24.083   1.9050   14.363   4.8450 9.720569 5.206041 
1 1 1   12   10  -18 o   35.362   1.9860   12.284   0.7262   11.150   0.9843   15.476   2.7693   33.135   1.4852   37.588   3.6838 -4.453064 3.971921 
1 1 1   12   10  -17 o   23.621   1.6388   5.7170   0.4712   5.6388   0.7174   5.8668   1.3735   23.589   1.5205   23.653   2.9035 -0.6369400E-01 3.277578 
1 1 1   12   10  -16 o   34.058   1.0995   11.768   0.5103   11.806   0.8842   11.717   1.2067   34.195   1.2929   33.921   1.7787 0.2737312 2.198942 
1 1 1   12   10  -15 o   20.860   1.3838   4.6627   0.3673   5.5498   0.6284   3.4144   0.8842   23.469   1.3388   18.252   2.4222 5.217039 2.767566 
1 1 1   12   10  -14 o   28.606   1.1909   8.1446   0.4703   7.2626   0.8119   9.3590   1.1177   26.826   1.5133   30.387   1.8392 -3.560698 2.381727 
1 1 1   12   10  -13 o   27.811   1.1969   7.3809   0.4278   6.2060   0.6562   9.5815   1.2290   24.848   1.3204   30.773   1.9968 -5.925385 2.393885 
1 1 1   12   10  -12 o   10.760   2.1713   1.2165   0.3499   1.4014   0.6284   0.9843   0.7897   11.495   2.7633   10.025   3.3501 1.470018 4.342680 
1 1 1   12   10  -11 o   11.116   1.6229   1.2294   0.2509   0.6562   0.4282   2.0409   0.6061   8.0235   2.4465   14.208   2.1331 -6.184238 3.245838 
1 1 1   12   10  -10 o   50.988   1.3248   26.297   0.9480   27.326   1.7962   25.146   2.0075   52.082   1.7244   49.895   2.0117 2.186832 2.649632 
1 1 1   12   10   -9 o   23.546   1.0268   5.5983   0.3381   5.9836   0.6395   5.1661   0.7174   24.420   1.3094   22.673   1.5820 1.746920 2.053564 
1 1 1   12   10   -8 o   24.446   0.9560   5.8935   0.3215   5.2551   0.5505   6.7899   0.7730   22.891   1.2025   26.001   1.4864 -3.109528 1.911919 
1 1 1   12   10   -7 o   31.964   1.0363   9.8800   0.4482   8.1023   0.7340   12.668   1.1511   28.421   1.2914   35.506   1.6210 -7.085236 2.072507 
1 1 1   12   10   -6 f   49.497   1.5068   24.342   1.0292   22.021   1.7795   27.527   2.4412   46.779   1.9020   52.216   2.3376 -5.437504 3.013682 
1 1 1   12   10   -5 o   40.200   1.2774   15.993   0.7088   14.297   1.2234   18.329   1.6850   37.728   1.6213   42.672   1.9743 -4.944263 2.554712 
1 1 1   12   10   -4 o   58.151   1.7129   32.881   1.3358   27.766   2.1632   41.140   3.4923   52.524   2.0592   63.778   2.7378 -11.25397 3.425793 
1 1 1   12   10   -3 o   26.898   0.9445   6.8681   0.3417   9.9262   0.9009   4.9993   0.5505   31.461   1.4317   22.336   1.2324 9.125771 1.889078 
1 1 1   12   10   -2 o   82.852   2.2288   69.406   2.6056   73.048   5.4886   66.114   4.9603   84.890   3.2328   80.814   3.0690 4.075928 4.457524 
1 1 1   12   10   -1 o   13.755   1.2091   2.0177   0.2125   1.2568   0.4393   2.7304   0.4115   11.003   2.0723   16.508   1.2464 -5.504823 2.418292 
1 1 1   12   10    0 o   39.081   1.1520   15.321   0.6365   15.604   1.2957   15.048   1.2512   39.435   1.6428   38.728   1.6154 0.7068863 2.303991 
1 1 1   12   10    1 o   57.888   1.5895   33.493   1.2904   36.980   2.8583   30.624   2.3523   60.597   2.3585   55.180   2.1315 5.417522 3.178906 
1 1 1   12   10    2 f   41.022   1.2024   16.149   0.6665   12.579   1.0844   21.843   1.7294   35.412   1.5311   46.632   1.8544 -11.21971 2.404748 
1 1 1   12   10    3 o   40.970   1.2721   15.396   0.6774   24.902   1.9630   10.388   1.0343   49.768   1.9722   32.173   1.6075 17.59533 2.544280 
1 1 1   12   10    4 o   33.487   1.0681   10.737   0.4841   8.0578   0.7897   14.981   1.2512   28.344   1.3930   38.629   1.6195 -10.28411 2.136167 
1 1 1   12   10    5 o   54.182   1.5110   29.543   1.1562   30.974   2.4079   28.222   2.2244   55.435   2.1718   52.928   2.1013 2.507233 3.021961 
1 1 1   12   10    6 o   82.592   2.2692   69.347   2.6464   72.770   5.5276   66.203   5.0771   84.517   3.2701   80.668   3.1469 3.849037 4.538370 
1 1 1   12   10    7 o   70.335   1.8205   50.117   1.8085   52.245   3.5812   47.946   3.6535   71.872   2.4914   68.799   2.6552 3.072868 3.641054 
1 1 1   12   10    8 o   54.014   1.4583   29.402   1.1075   29.145   2.0798   29.695   2.3690   53.788   1.9333   54.239   2.1838 -0.4509888 2.916615 
1 1 1   12   10    9 o   7.9015   2.1427   0.3723   0.3500  -0.0111   0.7730   0.6896   0.6395   7.1344   3.0499   8.6686   3.0106 -1.534184 4.285466 
1 1 1   12   10   10 o   32.686   1.2118   10.896   0.5475   13.852   1.1177   8.0578   1.0733   37.114   1.5058   28.259   1.8989 8.854418 2.423542 
1 1 1   12   10   11 o   23.923   1.1684   5.6636   0.3775   5.2217   0.6284   6.3283   0.9454   22.799   1.3781   25.048   1.8871 -2.249657 2.336715 
1 1 1   12   10   12 o   49.208   1.4883   24.517   1.0333   24.974   2.0019   24.029   2.1354   49.707   2.0138   48.709   2.1920 0.9979172 2.976591 
1 1 1   12   10   13 o   39.893   1.2371   15.519   0.6517   13.624   1.0399   18.701   1.7461   36.803   1.4128   42.984   2.0311 -6.181320 2.474164 
1 1 1   12   10   14 o   21.685   1.3813   5.1292   0.3791   7.3905   0.7340   2.7137   0.7841   27.086   1.3550   16.285   2.4074 10.80082 2.762573 
1 1 1   12   10   15 o   19.915   1.5031   4.2341   0.3775   4.8602   0.6284   3.2921   0.9454   21.950   1.4314   17.880   2.6436 4.070391 3.006236 
1 1 1   12   10   16 o   11.100   2.0597   1.2627   0.3098   0.9176   0.4949   1.8407   0.8286   9.2595   2.5786   12.940   3.2124 -3.680472 4.119316 
1 1 1   12   10   17 o   18.663   1.6305   3.8921   0.3719   5.1661   0.6784   2.3467   0.8230   22.583   1.5021   14.743   2.8943 7.839408 3.260920 
1 1 1   12   10   18 o   8.8810   2.4657   0.4533   0.4195   0.8341   0.5728  -0.5895   1.5682   8.9173   2.8490   8.8447   4.0252 0.7260609E-01 4.931431 
1 1 1   12   10   19 o   24.361   2.4422   6.7246   0.5944   6.8399   0.8397   6.4451   2.0353   25.822   1.6260   22.900   4.6058 2.921862 4.884413 
1 1 1   12   10   20 o   11.238   2.6605   1.4069   0.5895   1.4069   0.5895  ?   ?    11.238   2.6605  ?   ?       ?      ? 
1 1 1   12   11  -19 o   9.5061   2.8467   0.6048   0.5671   0.5895   0.8175   0.6395   1.8518   8.3959   3.3110   10.616   4.6317 -2.220514 5.693460 
1 1 1   12   11  -18 o   28.249   1.5794   8.4238   0.5708   8.6806   0.9231   8.0077   1.4959   29.127   1.5846   27.370   2.7327 1.756886 3.158885 
1 1 1   12   11  -17 o   15.804   2.7367   2.8803   0.5979   3.0363   1.0399   2.6692   1.4069   16.556   3.2565   15.051   4.3992 1.505322 5.473373 
1 1 1   12   11  -16 o   9.8956   2.4861   0.5421   0.3980  -0.2224   0.5672   2.3411   1.3346   5.5168   2.4747   14.274   4.3125 -8.757639 4.972156 
1 1 1   12   11  -15 o   42.884   1.3823   18.878   0.7704   19.196   1.2568   18.373   1.9908   43.559   1.4426   42.209   2.3583 1.350502 2.764523 
1 1 1   12   11  -14 o   14.282   1.7199   2.0756   0.3084   1.8740   0.4838   2.4301   0.8508   13.567   1.7830   14.996   2.9416 -1.429399 3.439781 
1 1 1   12   11  -13 f   20.516   2.1592   4.8261   0.5387   6.5341   0.9732   2.7082   1.2067   25.364   1.9184   15.668   3.8689 9.696117 4.318355 
1 1 1   12   11  -12 o   18.480   1.7750   4.1041   0.3753   6.8844   0.7396   1.2401   0.7618   26.132   1.4151   10.828   3.2557 15.30394 3.549942 
1 1 1   12   11  -11 o   43.123   1.2830   18.347   0.7331   16.722   1.1845   20.987   1.9241   40.756   1.4531   45.490   2.1149 -4.733849 2.565974 
1 1 1   12   11  -10 o   16.824   1.2814   2.9424   0.2906   3.9761   0.5839   1.9185   0.5783   19.881   1.4685   13.767   2.1004 6.113492 2.562809 
1 1 1   12   11   -9 o   33.265   1.1447   11.174   0.5197   11.361   0.9064   10.922   1.2178   33.627   1.3478   32.903   1.8507 0.7245140 2.289418 
1 1 1   12   11   -8 o   40.737   1.1524   15.809   0.6176   12.773   0.9676   21.165   1.7072   35.660   1.3567   45.813   1.8632 -10.15245 2.304827 
1 1 1   12   11   -7 o   14.209   1.4058   2.1178   0.2626   2.9084   0.5394   1.3680   0.5116   17.000   1.5865   11.418   2.3211 5.582155 2.811526 
1 1 1   12   11   -6 o   46.957   1.3226   20.744   0.8050   16.282   1.2345   29.106   2.3133   40.245   1.5338   53.670   2.1552 -13.42491 2.645211 
1 1 1   12   11   -5 f   73.130   1.8692   54.191   1.9251   53.713   3.6480   54.725   4.0762   72.840   2.5041   73.420   2.7759 -0.5804443 3.738465 
1 1 1   12   11   -4 o   50.459   1.4263   25.770   1.0108   27.666   1.9519   23.734   2.0965   52.421   1.8617   48.497   2.1614 3.924015 2.852675 
1 1 1   12   11   -3 o   35.479   1.0724   12.625   0.5364   12.223   1.0176   13.074   1.1344   34.888   1.4584   36.070   1.5725 -1.181610 2.144744 
1 1 1   12   11   -2 o   49.996   1.2793   24.271   0.8719   19.419   1.4458   31.642   2.1966   43.951   1.6448   56.041   1.9598 -12.09031 2.558567 
1 1 1   12   11   -1 o   20.226   0.9090   3.9409   0.2507   5.6054   0.6284   2.8361   0.4171   23.636   1.3293   16.816   1.2401 6.819792 1.817961 
1 1 1   12   11    0 o   59.797   1.4767   35.889   1.2425   39.104   2.6915   33.132   2.3078   62.255   2.1617   57.338   2.0124 4.917068 2.953407 
1 1 1   12   11    1 o   45.307   1.1586   20.632   0.7423   20.781   1.5014   20.486   1.4681   45.467   1.6511   45.147   1.6259 0.3199883 2.317279 
1 1 1   12   11    2 o   59.037   1.5404   35.207   1.2842   34.011   2.6136   36.363   2.5247   58.032   2.2519   60.043   2.1024 -2.011108 3.080756 
1 1 1   12   11    3 o   32.940   1.0303   10.886   0.4782   10.710   0.9064   11.083   1.0121   32.665   1.3875   33.215   1.5235 -0.5503998 2.060637 
1 1 1   12   11    4 o   60.194   1.4844   36.531   1.2632   37.425   2.5803   35.673   2.4746   60.910   2.1181   59.477   2.0803 1.433441 2.968831 
1 1 1   12   11    5 o   88.264   2.2511   79.455   2.8075   74.594   5.5220   84.481   5.7111   85.493   3.2295   91.035   3.1368 -5.541664 4.502107 
1 1 1   12   11    6 o   25.089   1.0749   5.8769   0.3569   3.7925   0.5617   9.5092   0.9787   19.429   1.4454   30.749   1.5914 -11.32057 2.149868 
1 1 1   12   11    7 o   63.903   1.6598   41.357   1.4927   40.539   2.8083   42.285   3.1864   63.276   2.2190   64.530   2.4689 -1.253777 3.319599 
1 1 1   12   11    8 o   31.198   1.0787   9.7099   0.4676   9.0921   0.8286   10.510   1.0733   30.084   1.3771   32.312   1.6608 -2.227453 2.157467 
1 1 1   12   11    9 o   45.450   1.3615   20.974   0.8675   24.023   1.7294   17.906   1.7406   48.816   1.7714   42.084   2.0680 6.732121 2.722927 
1 1 1   12   11   10 o   36.259   1.2233   13.291   0.6133   13.552   1.1011   12.962   1.3847   36.699   1.5001   35.819   1.9329 0.8799324 2.446690 
1 1 1   12   11   11 o   27.604   1.2058   7.7131   0.4547   7.8465   0.7952   7.5350   1.0621   27.922   1.4240   27.286   1.9463 0.6353474 2.411584 
1 1 1   12   11   12 o   39.885   1.2502   15.804   0.6673   14.547   1.0955   17.762   1.7072   37.980   1.4422   41.790   2.0426 -3.810207 2.500408 
1 1 1   12   11   13 o   17.951   1.4816   3.4105   0.3496   4.0205   0.6173   2.6136   0.8063   19.950   1.5470   15.952   2.5274 3.998336 2.963270 
1 1 1   12   11   14 o   14.019   1.7922   2.0033   0.3232   1.7573   0.5172   2.4134   0.8619   13.111   1.9722   14.926   2.9930 -1.814199 3.584332 
1 1 1   12   11   15 o   31.701   1.5157   10.035   0.6198   9.2089   0.9732   11.483   1.7072   30.126   1.6152   33.277   2.5652 -3.150806 3.031303 
1 1 1   12   11   16 o   39.321   1.6159   16.256   0.8507   17.600   1.4792   14.436   2.0019   41.523   1.7812   37.119   2.6966 4.403187 3.231777 
1 1 1   12   11   17 o   26.145   1.8787   7.3853   0.6501   8.3747   1.1400   6.0725   1.5126   28.521   1.9985   23.769   3.1818 4.752129 3.757386 
1 1 1   12   11   18 o   20.394   2.0178   4.3153   0.8230   4.3153   0.8230  ?   ?    20.394   2.0178  ?   ?       ?      ? 
1 1 1   12   11   19 o   12.025   3.0252   1.7153   0.6346   1.7461   1.0510   1.6683   1.6015   12.039   3.8606   12.011   4.6587 0.2787590E-01 6.050437 
1 1 1   12   12    0 f   71.894   2.4725   51.488   2.4601   61.287   5.8334   44.343   4.2541   77.616   3.7578   66.172   3.2144 11.44414 4.945090 
1 1 1   12   12    1 o   11.338   1.3289   1.2099   0.1966   2.7971   0.5505   0.3281   0.3059   16.669   1.6513   6.0071   2.0824 10.66204 2.657703 
1 1 1   12   12    2 o   27.505   0.9911   7.6021   0.3850   8.2135   0.7841   7.0123   0.7563   28.594   1.3711   26.415   1.4315 2.178833 1.982203 
1 1 1   12   12    3 o   63.509   1.5527   40.599   1.3865   37.392   2.5636   44.376   3.0196   60.821   2.1075   66.198   2.2807 -5.376858 3.105355 
1 1 1   12   12    4 o   31.883   1.0695   10.228   0.4791   10.293   0.9009   10.154   1.0232   32.004   1.4074   31.763   1.6107 0.2411118 2.138983 
1 1 1   12   12    5 o   50.064   1.3662   25.291   0.9628   24.980   1.8184   25.641   2.0464   49.763   1.8271   50.366   2.0316 -0.6032944 2.732302 
1 1 1   12   12    6 o   37.869   1.1544   14.308   0.6092   13.102   1.0844   15.854   1.3902   36.085   1.5025   39.652   1.7530 -3.566566 2.308827 
1 1 1   12   12    7 o  100.060   2.6090  102.621   3.5990   93.379   6.2227  115.300   8.5360   95.192   3.2685  104.928   4.0676 -9.736076 5.218058 
1 1 1   12   12    8 o   41.557   1.2445   17.494   0.7276   18.485   1.4069   16.433   1.5070   42.806   1.6434   40.308   1.8693 2.497425 2.489000 
1 1 1   12   12    9 o   15.536   1.2961   2.4765   0.2769   2.7082   0.5060   2.1966   0.6117   16.378   1.5449   14.694   2.0815 1.684622 2.592155 
1 1 1   12   12   10 o   50.172   1.2086   25.303   0.8394   24.079   1.4792   26.909   1.9408   48.842   1.5143   51.503   1.8841 -2.660320 2.417231 
1 1 1   12   12   11 o   51.777   1.2806   27.314   0.9179   28.021   1.6572   26.437   2.0575   52.627   1.5744   50.927   2.0201 1.700474 2.561166 
1 1 1   12   12   12 o   12.307   1.9228   1.6377   0.3083   1.7573   0.4949   1.4403   0.8175   13.122   1.8858   11.492   3.3515 1.630282 3.845640 
1 1 1   12   12   13 o   37.453   1.3552   14.442   0.7076   17.217   1.4180   11.678   1.4125   41.148   1.7231   33.757   2.0921 7.391277 2.710349 
1 1 1   12   12   14 o   13.605   2.8992   1.9946   0.5293   2.0965   0.7285   1.7239   1.9352   13.941   2.7095   13.269   5.1264 0.6715851 5.798344 
1 1 1   12   12   15 o   20.216   1.7467   4.1762   0.7062   4.1762   0.7062  ?   ?    20.216   1.7467  ?   ?       ?      ? 
1 1 1   12   12   16 o   15.378   2.6492   2.2527   0.4441   1.4236   0.5950   4.6934   1.7517   11.328   2.6674   19.428   4.5779 -8.100408 5.298312 
1 1 1   12   12   17 o   9.6804   2.9201   0.4493   0.4137  -0.0389   0.5172   2.4023   2.0687   5.6060   2.4467   13.755   5.3030 -8.148834 5.840275 
1 1 1   13    0  -27 o   8.4174   5.2080   0.9509   1.6905   0.9509   1.6905   0.9509   1.6905   8.4174   5.2080   8.4174   5.2080 -0.000000 0.000000 
1 1 1   13    0  -26 o   7.9553   4.9011   0.7452   1.4848   0.7452   1.4848   0.7452   1.4848   7.9553   4.9011   7.9553   4.9011 -0.000000 0.000000 
1 1 1   13    0  -25 o   7.5437   4.5890   0.6673   1.2679   0.6673   1.2679   0.6673   1.2679   7.5437   4.5890   7.5437   4.5890 -0.000000 0.000000 
1 1 1   13    0  -24 o   24.913   1.7587   6.3506   0.8675   6.3506   0.8675   6.3506   0.8675   24.913   1.7587   24.913   1.7587 -0.000000 0.000000 
1 1 1   13    0  -23 o   7.6212   4.1714   0.8619   0.8953   0.8619   0.8953   0.8619   0.8953   7.6212   4.1714   7.6212   4.1714 -0.000000 0.000000 
1 1 1   13    0  -22 o   6.1938   3.1912   0.5728   0.5005   0.5728   0.5005   0.5728   0.5005   6.1938   3.1912   6.1938   3.1912 -0.000000 0.000000 
1 1 1   13    0  -21 o   5.0946   3.1133   0.2502   0.5895   0.2502   0.5895   0.2502   0.5895   5.0946   3.1133   5.0946   3.1133 -0.000000 0.000000 
1 1 1   13    0  -20 o   77.274   2.6986   60.353   4.1596   60.353   4.1596   60.353   4.1596   77.274   2.6986   77.274   2.6986 -0.000000 0.000000 
1 1 1   13    0  -19 o   5.9093   3.2877   0.4894   0.5672   0.4894   0.5672   0.4894   0.5672   5.9093   3.2877   5.9093   3.2877 -0.000000 0.000000 
1 1 1   13    0  -18 o   76.066   3.4291   58.623   5.1939   58.623   5.1939   58.623   5.1939   76.066   3.4291   76.066   3.4291 -0.000000 0.000000 
1 1 1   13    0  -17 o   13.433   2.6484   2.0019   0.6339   2.0019   0.6339   2.0019   0.6339   13.433   2.6484   13.433   2.6484 -0.000000 0.000000 
1 1 1   13    0  -16 o   72.707   3.4391   53.452   4.9770   53.452   4.9770   53.452   4.9770   72.707   3.4391   72.707   3.4391 -0.000000 0.000000 
1 1 1   13    0  -15 o   66.770   3.1972   45.066   4.2485   45.066   4.2485   45.066   4.2485   66.770   3.1972   66.770   3.1972 -0.000000 0.000000 
1 1 1   13    0  -14 o  201.182   8.4965  414.578   34.055  414.578   34.055  414.578   34.055  201.182   8.4965  201.182   8.4965 -0.000000 0.000000 
1 1 1   13    0  -13 o   31.967   1.6268   10.304   1.0343   10.304   1.0343   10.304   1.0343   31.967   1.6268   31.967   1.6268 -0.000000 0.000000 
1 1 1   13    0  -12 o  118.980   5.0180  143.044   11.895  143.044   11.895  143.044   11.895  118.980   5.0180  118.980   5.0180 -0.000000 0.000000 
1 1 1   13    0  -11 o   59.180   2.6043   35.262   3.0696   35.262   3.0696   35.262   3.0696   59.180   2.6043   59.180   2.6043 -0.000000 0.000000 
1 1 1   13    0  -10 o   54.215   2.6132   29.623   2.8194   29.623   2.8194   29.623   2.8194   54.215   2.6132   54.215   2.6132 -0.000000 0.000000 
1 1 1   13    0   -9 o  331.857   14.024  1129.33   92.717  1129.33   92.717  1129.33   92.717  331.857   14.024  331.857   14.024 -0.000000 0.000000 
1 1 1   13    0   -8 o   31.607   1.5652   10.065   0.9843   10.065   0.9843   10.065   0.9843   31.607   1.5652   31.607   1.5652 -0.000000 0.000000 
1 1 1   13    0   -7 o  163.838   6.8687  270.711   22.422  270.711   22.422  270.711   22.422  163.838   6.8687  163.838   6.8687 -0.000000 0.000000 
1 1 1   13    0   -6 o  265.601   11.102  715.101   58.751  715.101   58.751  715.101   58.751  265.601   11.102  265.601   11.102 -0.000000 0.000000 
1 1 1   13    0   -5 o  266.585   11.135  720.211   59.146  720.211   59.146  720.211   59.146  266.585   11.135  266.585   11.135 -0.000000 0.000000 
1 1 1   13    0   -4 o   82.080   3.4686   67.782   5.6721   67.782   5.6721   67.782   5.6721   82.080   3.4686   82.080   3.4686 -0.000000 0.000000 
1 1 1   13    0   -3 o  244.674   10.184  605.334   49.648  605.334   49.648  605.334   49.648  244.674   10.184  244.674   10.184 -0.000000 0.000000 
1 1 1   13    0   -2 o  295.412   13.553  886.944   79.710  886.944   79.710  886.944   79.710  295.412   13.553  295.412   13.553 -0.000000 0.000000 
1 1 1   13    0   -1 o  304.872   13.986  944.978   84.893  944.978   84.893  944.978   84.893  304.872   13.986  304.872   13.986 -0.000000 0.000000 
1 1 1   13    0    0 o  133.289   5.5530  178.872   14.748  178.872   14.748  178.872   14.748  133.289   5.5530  133.289   5.5530 -0.000000 0.000000 
1 1 1   13    0    1 o   67.771   2.9205   46.206   3.9427   46.206   3.9427   46.206   3.9427   67.771   2.9205   67.771   2.9205 -0.000000 0.000000 
1 1 1   13    0    2 o   69.560   3.2489   48.730   4.4988   48.730   4.4988   48.730   4.4988   69.560   3.2489   69.560   3.2489 -0.000000 0.000000 
1 1 1   13    0    3 o  135.556   5.6558  185.051   15.276  185.051   15.276  185.051   15.276  135.556   5.6558  135.556   5.6558 -0.000000 0.000000 
1 1 1   13    0    4 o  107.018   4.4832  115.272   9.5592  115.272   9.5592  115.272   9.5592  107.018   4.4832  107.018   4.4832 -0.000000 0.000000 
1 1 1   13    0    5 o  145.462   6.0746  213.211   17.606  213.211   17.606  213.211   17.606  145.462   6.0746  145.462   6.0746 -0.000000 0.000000 
1 1 1   13    0    6 o   34.597   1.6230   12.051   1.1177   12.051   1.1177   12.051   1.1177   34.597   1.6230   34.597   1.6230 -0.000000 0.000000 
1 1 1   13    0    7 o   71.678   3.4343   51.772   4.8992   51.772   4.8992   51.772   4.8992   71.678   3.4343   71.678   3.4343 -0.000000 0.000000 
1 1 1   13    0    8 o   34.008   2.1767   11.711   1.4681   11.711   1.4681   11.711   1.4681   34.008   2.1767   34.008   2.1767 -0.000000 0.000000 
1 1 1   13    0    9 o   56.169   2.7013   31.792   3.0196   31.792   3.0196   31.792   3.0196   56.169   2.7013   56.169   2.7013 -0.000000 0.000000 
1 1 1   13    0   10 o  159.442   7.3278  257.599   23.261  257.599   23.261  257.599   23.261  159.442   7.3278  159.442   7.3278 -0.000000 0.000000 
1 1 1   13    0   11 o  151.553   6.9982  232.825   21.115  232.825   21.115  232.825   21.115  151.553   6.9982  151.553   6.9982 -0.000000 0.000000 
1 1 1   13    0   12 o   74.681   3.2110   56.199   4.7768   56.199   4.7768   56.199   4.7768   74.681   3.2110   74.681   3.2110 -0.000000 0.000000 
1 1 1   13    0   13 o   8.6711   3.1494   1.0010   0.5005   1.0010   0.5005   1.0010   0.5005   8.6711   3.1494   8.6711   3.1494 -0.000000 0.000000 
1 1 1   13    0   14 o   75.382   3.5317   57.383   5.2996   57.383   5.2996   57.383   5.2996   75.382   3.5317   75.382   3.5317 -0.000000 0.000000 
1 1 1   13    0   15 o   58.267   2.8006   34.289   3.2476   34.289   3.2476   34.289   3.2476   58.267   2.8006   58.267   2.8006 -0.000000 0.000000 
1 1 1   13    0   16 o   32.782   1.8789   10.866   1.2234   10.866   1.2234   10.866   1.2234   32.782   1.8789   32.782   1.8789 -0.000000 0.000000 
1 1 1   13    0   17 o   84.658   3.7634   72.642   6.3450   72.642   6.3450   72.642   6.3450   84.658   3.7634   84.658   3.7634 -0.000000 0.000000 
1 1 1   13    0   18 o   59.443   2.5027   35.657   2.9640   35.657   2.9640   35.657   2.9640   59.443   2.5027   59.443   2.5027 -0.000000 0.000000 
1 1 1   13    0   19 o   40.000   1.8435   16.149   1.4681   16.149   1.4681   16.149   1.4681   40.000   1.8435   40.000   1.8435 -0.000000 0.000000 
1 1 1   13    0   20 o   8.7292   3.3927   1.0510   0.5617   1.0510   0.5617   1.0510   0.5617   8.7292   3.3927   8.7292   3.3927 -0.000000 0.000000 
1 1 1   13    0   21 o   21.016   1.8118   4.5321   0.7507   4.5321   0.7507   4.5321   0.7507   21.016   1.8118   21.016   1.8118 -0.000000 0.000000 
1 1 1   13    0   22 o   11.739   3.0483   1.6405   0.6173   1.6405   0.6173   1.6405   0.6173   11.739   3.0483   11.739   3.0483 -0.000000 0.000000 
1 1 1   13    0   23 o   31.337   1.6421   9.9540   1.0232   9.9540   1.0232   9.9540   1.0232   31.337   1.6421   31.337   1.6421 -0.000000 0.000000 
1 1 1   13    0   24 o   19.271   1.8796   3.8537   0.7118   3.8537   0.7118   3.8537   0.7118   19.271   1.8796   19.271   1.8796 -0.000000 0.000000 
1 1 1   13    0   25 o   7.1448   3.6115   0.7841   0.6339   0.7841   0.6339   0.7841   0.6339   7.1448   3.6115   7.1448   3.6115 -0.000000 0.000000 
1 1 1   13    0   26 o   8.3451   5.2931   0.6451   1.8629   0.6451   1.8629   0.6451   1.8629   8.3451   5.2931   8.3451   5.2931 -0.000000 0.000000 
1 1 1   13    0   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1  -27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1  -26 o   11.969   3.1351   1.5821   0.7086   1.7739   1.3124   1.3569   1.5404   12.342   4.3102   11.595   4.5537 0.7469902 6.270143 
1 1 1   13    1  -25 o   25.566   1.6100   6.7750   0.5803   6.6509   1.2067   6.8900   1.1177   25.297   2.3851   25.835   2.1633 -0.5374622 3.219980 
1 1 1   13    1  -24 o   21.336   1.4780   4.6374   0.4303   4.4932   0.7396   4.8380   1.0288   21.016   1.7597   21.656   2.3753 -0.6400089 2.956082 
1 1 1   13    1  -23 o   15.139   2.1019   2.3563   0.3977   2.6859   1.1177   2.1743   0.6173   15.669   3.6343   14.609   2.1127 1.060140 4.203712 
1 1 1   13    1  -22 f   7.1120   2.0066   0.1841   0.3222  -0.2336   0.6951   0.5450   0.6006   6.2390   2.7710   7.9850   2.9029 -1.746012 4.013188 
1 1 1   13    1  -21 o   47.337   1.2991   22.518   0.8664   20.837   1.6238   24.440   1.8573   45.461   1.7859   49.212   1.8871 -3.751007 2.598174 
1 1 1   13    1  -20 o   10.533   1.9994   1.1655   0.3056   0.9843   0.5950   1.3569   0.6284   9.7434   2.8651   11.323   2.7894 -1.579164 3.998713 
1 1 1   13    1  -19 o   33.294   1.1723   11.144   0.5519   10.949   1.1011   11.339   1.1066   33.002   1.6682   33.586   1.6475 -0.5837021 2.344557 
1 1 1   13    1  -18 o   35.635   1.3167   11.927   0.6236   18.212   1.7016   8.2913   0.9843   42.542   2.0000   28.728   1.7131 13.81337 2.633352 
1 1 1   13    1  -17 o   72.847   2.3035   53.535   2.3643   50.048   4.4376   57.511   5.0604   70.344   3.1542   75.350   3.3580 -5.005692 4.607049 
1 1 1   13    1  -16 o   47.026   1.6631   21.148   1.0492   16.399   1.6850   28.984   2.7805   40.404   2.0851   53.648   2.5914 -13.24384 3.326147 
1 1 1   13    1  -15 o   20.170   1.4216   4.1105   0.3482   7.5795   0.8508   1.7072   0.5895   27.506   1.5466   12.834   2.3857 14.67275 2.843165 
1 1 1   13    1  -14 o  159.202   4.8253  262.018   10.849  251.960   20.876  272.902   22.588  156.133   6.6852  162.271   6.9601 -6.138245 9.650640 
1 1 1   13    1  -13 o   73.592   2.2242   54.268   2.3071   58.212   4.9214   50.788   4.3431   76.090   3.2339   71.094   3.0545 4.996658 4.448390 
1 1 1   13    1  -12 o   19.209   1.1787   3.2119   0.2803   1.5960   0.4115   6.6620   0.8786   12.625   1.6297   25.793   1.7032 -13.16780 2.357302 
1 1 1   13    1  -11 o  118.842   3.8678  142.958   6.4989  140.864   12.785  145.123   13.218  117.971   5.4185  119.714   5.5208 -1.743011 7.735605 
1 1 1   13    1  -10 o  178.629   5.5571  325.137   14.026  346.868   28.644  304.288   27.482  184.517   7.7620  172.741   7.9547 11.77606 11.11418 
1 1 1   13    1   -9 o   69.113   2.1068   47.351   2.0334   42.124   3.6313   54.002   4.6211   64.836   2.8004   73.390   3.1483 -8.554337 4.213536 
1 1 1   13    1   -8 o   91.503   2.7374   82.472   3.4664   71.219   5.9947   97.900   8.2190   84.264   3.5571   98.741   4.1619 -14.47676 5.474865 
1 1 1   13    1   -7 o  123.426   3.6481  152.900   6.3614  158.347   13.168  147.809   12.306  125.541   5.2446  121.310   5.0722 4.230919 7.296125 
1 1 1   13    1   -6 o  233.820   6.8932  551.446   22.659  509.753   41.879  600.596   49.370  224.371   9.3326  243.269   10.147 -18.89835 13.78631 
1 1 1   13    1   -5 o  108.965   3.2149  117.600   4.8832  135.025   11.200  104.128   8.6584  116.013   4.8269  101.916   4.2478 14.09718 6.429825 
1 1 1   13    1   -4 o   80.779   2.6279   64.559   2.9588   57.105   5.2439   74.210   6.7899   75.505   3.4726   86.053   3.9452 -10.54793 5.255791 
1 1 1   13    1   -3 o  213.087   6.8995  449.897   20.255  543.207   48.886  383.887   34.583  231.297   10.568  194.877   8.8731 36.41971 13.79896 
1 1 1   13    1   -2 o  378.821   13.407  1499.62   71.028  1566.96  157.229  1444.14  129.553  385.157   20.411  372.485   17.390 12.67145 26.81485 
1 1 1   13    1   -1 o   68.199   2.3434   45.037   2.1896   59.335   5.4275   35.367   3.6702   76.966   3.5259   59.433   3.0877 17.53279 4.686761 
1 1 1   13    1    0 o  154.939   5.2763  241.995   11.525  245.726   22.160  237.952   24.012  156.239   7.0918  153.639   7.8144 2.599777 10.55265 
1 1 1   13    1    1 o   60.042   1.8922   35.810   1.5957   31.091   2.9306   41.451   3.5034   55.734   2.6291   64.351   2.7221 -8.617058 3.784440 
1 1 1   13    1    2 o  210.524   6.1849  445.813   18.319  483.077   39.683  413.860   34.027  218.577   9.0775  202.472   8.4030 16.10472 12.36976 
1 1 1   13    1    3 o  116.674   3.4270  135.038   5.5809  153.898   12.712  120.277   9.9485  123.831   5.1329  109.516   4.5420 14.31593 6.853957 
1 1 1   13    1    4 o   86.380   2.5557   74.504   3.1105   79.960   6.6564   69.717   5.8390   89.335   3.7255   83.426   3.4995 5.908653 5.111367 
1 1 1   13    1    5 o  238.842   7.3825  578.508   24.808  569.694   46.667  588.512   52.962  237.099   9.8413  240.585   11.007 -3.485291 14.76498 
1 1 1   13    1    6 o  152.142   4.6959  230.590   9.9179  212.427   17.472  254.434   22.939  145.370   6.0096  158.914   7.2174 -13.54324 9.391812 
1 1 1   13    1    7 o  123.801   3.8350  153.602   6.6597  148.299   12.279  159.888   14.553  121.513   5.0523  126.088   5.7709 -4.575150 7.670059 
1 1 1   13    1    8 o   47.886   1.5726   22.374   1.0259   19.396   1.7128   26.820   2.5580   44.022   1.9454   51.751   2.4715 -7.729118 3.145263 
1 1 1   13    1    9 o   74.658   2.3290   55.866   2.4563   60.086   5.0438   51.861   4.7880   77.407   3.2579   71.910   3.3291 5.497070 4.658045 
1 1 1   13    1   10 o   41.645   1.4174   16.902   0.8148   22.177   1.9574   13.140   1.3958   47.061   2.0797   36.229   1.9264 10.83186 2.834786 
1 1 1   13    1   11 o   83.694   2.6175   70.472   3.0960   73.716   6.2115   67.248   6.1726   85.625   3.6272   81.764   3.7747 3.860680 5.234933 
1 1 1   13    1   12 o  102.964   3.2006  101.650   4.4237  141.214   11.717   77.653   7.1069  118.147   4.9586   87.780   4.0481 30.36643 6.401148 
1 1 1   13    1   13 o   20.584   1.1996   4.1842   0.3396   3.8259   0.5839   4.6823   0.8119   19.549   1.4934   21.619   1.8777 -2.070200 2.399234 
1 1 1   13    1   14 o   17.407   1.3659   3.0021   0.3308   2.2689   0.5950   3.9204   0.7452   15.041   1.9780   19.774   1.8842 -4.733140 2.731834 
1 1 1   13    1   15 o   39.472   1.5175   15.460   0.8335   14.008   1.4736   17.350   1.9185   37.373   1.9715   41.571   2.3075 -4.197941 3.035049 
1 1 1   13    1   16 o   70.609   2.4991   49.967   2.4433   46.056   4.2763   55.181   5.6999   67.510   3.1672   73.708   3.8666 -6.198128 4.998157 
1 1 1   13    1   17 o   56.935   1.7644   32.659   1.4181   33.015   2.7527   32.281   2.9250   57.269   2.4033   56.600   2.5840 0.6692963 3.528807 
1 1 1   13    1   18 o   67.514   2.0618   46.192   1.9685   45.994   3.9483   46.389   3.9260   67.365   2.9305   67.662   2.9012 -0.2975159 4.123662 
1 1 1   13    1   19 o   62.751   1.5930   39.733   1.4127   41.129   2.9084   38.415   2.7471   63.814   2.2788   61.687   2.2266 2.127449 3.186016 
1 1 1   13    1   20 o   54.778   1.4296   30.206   1.1045   32.821   2.3411   27.871   2.0909   57.006   2.0534   52.549   1.9895 4.457874 2.859120 
1 1 1   13    1   21 o   19.870   1.3208   3.9719   0.3496   6.2838   0.8063   2.2021   0.6173   24.984   1.6137   14.757   2.0914 10.22728 2.641623 
1 1 1   13    1   22 o   27.976   1.1630   7.8933   0.4600   7.7464   0.9009   8.0467   0.9398   27.713   1.6253   28.239   1.6640 -0.5262413 2.326065 
1 1 1   13    1   23 o   23.407   1.3313   5.6591   0.4294   4.3653   0.8786   6.8955   0.8397   20.697   2.1226   26.117   1.6076 -5.419846 2.662604 
1 1 1   13    1   24 o   10.633   2.7160   1.0124   0.5385   0.4171   1.3513   1.4069   0.8953   9.8487   4.1124   11.418   3.5491 -1.569177 5.432100 
1 1 1   13    1   25 o   10.396   2.2440   1.1000   0.4010   1.7851   0.7674   0.3503   0.8397   12.719   3.0513   8.0722   3.2912 4.646742 4.488081 
1 1 1   13    1   26 o   16.133   2.1253   2.9016   0.4695   2.4579   0.9676   3.3199   0.9120   14.624   3.3745   17.642   2.5847 -3.018425 4.250583 
1 1 1   13    1   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2  -26 o   21.025   4.5458   0.0000   0.0000  ?   ?    5.4886   1.8573  ?   ?    21.025   4.5458      ?      ? 
1 1 1   13    2  -25 o   8.8256   3.6792   0.0000   0.0000  ?   ?    0.3615   1.0788  ?   ?    8.8256   3.6792      ?      ? 
1 1 1   13    2  -24 o   15.504   2.6938   2.4212   0.5186   1.6683   0.7618   4.0261   1.6238   12.332   3.0919   18.677   4.4120 -6.344880 5.387539 
1 1 1   13    2  -23 o   14.902   1.8614   2.3231   0.3803   1.8017   0.6951   2.9528   0.8397   12.914   2.7713   16.890   2.4857 -3.976693 3.722783 
1 1 1   13    2  -22 o   20.576   1.2430   4.2857   0.3613   4.6100   0.7396   3.9761   0.7062   21.340   1.7329   19.812   1.7824 1.528507 2.485903 
1 1 1   13    2  -21 o   7.4925   2.1380   0.2729   0.3443   0.2336   0.6173   0.3225   0.7785   7.0339   2.8392   7.9512   3.1972 -0.9173512 4.275920 
1 1 1   13    2  -20 o   54.420   1.4937   29.960   1.1482   31.180   2.2744   28.717   2.3189   55.558   2.0469   53.283   2.1760 2.274784 2.987465 
1 1 1   13    2  -19 o   40.901   1.2906   16.836   0.7463   17.328   1.5181   16.360   1.4681   41.488   1.8296   40.314   1.8208 1.173698 2.581252 
1 1 1   13    2  -18 o   29.169   1.2729   8.5879   0.5212   7.2236   1.0232   10.004   1.0621   26.789   1.9098   31.549   1.6833 -4.759882 2.545742 
1 1 1   13    2  -17 o   70.552   2.1374   50.052   2.1156   45.288   3.8593   55.832   4.6823   66.904   2.8842   74.200   3.1552 -7.295891 4.274802 
1 1 1   13    2  -16 o   73.105   2.6835   54.533   2.7239   56.549   4.9770   52.095   6.0169   74.738   3.3297   71.473   4.2092 3.264954 5.366978 
1 1 1   13    2  -15 o   68.207   2.1752   46.978   2.0963   49.792   4.2319   44.215   4.1540   70.246   3.0122   66.169   3.1389 4.076744 4.350424 
1 1 1   13    2  -14 o   43.513   1.4448   16.808   0.7847   28.400   2.4913   11.478   1.1455   53.183   2.3422   33.843   1.6925 19.33992 2.889699 
1 1 1   13    2  -13 o   81.575   2.4601   66.793   2.8189   61.876   5.1883   72.642   6.1726   78.340   3.3114   84.810   3.6391 -6.470146 4.920229 
1 1 1   13    2  -12 o   40.456   1.4405   14.552   0.7206   23.801   2.3189   10.382   1.0455   48.714   2.3801   32.199   1.6234 16.51443 2.881063 
1 1 1   13    2  -11 o   83.191   2.4985   69.098   2.9133   62.816   5.2940   76.785   6.4785   79.043   3.3488   87.338   3.7088 -8.294838 4.996988 
1 1 1   13    2  -10 o   62.759   1.9207   39.374   1.6984   42.519   3.6368   36.619   3.1864   65.096   2.7935   60.422   2.6368 4.673939 3.841372 
1 1 1   13    2   -9 o   99.553   2.9779   98.100   4.1134   85.399   7.1736  115.172   9.6426   92.167   3.8916  106.938   4.5085 -14.77071 5.955789 
1 1 1   13    2   -8 o   49.680   1.6289   24.348   1.1291   29.890   2.5803   20.036   2.0075   54.629   2.3616   44.730   2.2440 9.899055 3.257724 
1 1 1   13    2   -7 o   47.174   1.5332   22.038   1.0128   26.147   2.2689   18.724   1.8295   51.102   2.2199   43.245   2.1153 7.856140 3.066375 
1 1 1   13    2   -6 o  165.799   5.1643  276.453   11.942  259.422   21.421  297.910   26.987  160.233   6.6842  171.365   7.8742 -11.13252 10.32866 
1 1 1   13    2   -5 o   66.794   2.1579   40.723   1.8084   31.191   2.6748   60.620   5.5832   55.820   2.3959   77.767   3.5897 -21.94755 4.315788 
1 1 1   13    2   -4 o  220.510   7.1456  487.177   21.925  428.691   38.626  563.961   50.710  205.648   9.3913  235.372   10.772 -29.72385 14.29123 
1 1 1   13    2   -3 o  243.182   7.8701  601.938   27.065  605.084   54.447  598.828   53.819  243.800   11.166  242.564   11.094 1.235809 15.74026 
1 1 1   13    2   -2 o  268.449   8.7115  734.907   33.014  769.414   69.117  703.351   63.205  274.346   12.597  262.552   12.037 11.79361 17.42294 
1 1 1   13    2   -1 o  102.294   3.3337   98.325   4.4736  138.584   12.551   76.029   6.9511  117.489   5.3414   87.098   3.9904 30.39062 6.667343 
1 1 1   13    2    0 o  124.236   3.9996  153.831   6.9625  171.087   15.509  139.774   12.634  130.481   5.9432  117.992   5.3539 12.48947 7.999121 
1 1 1   13    2    1 o   67.006   2.3205   44.224   2.1662   54.441   4.9937   36.396   3.8259   73.726   3.3867   60.287   3.1731 13.43856 4.640908 
1 1 1   13    2    2 o  202.293   6.3267  397.988   17.101  501.245   45.138  335.007   27.532  222.283   10.153  182.304   7.5512 39.97896 12.65342 
1 1 1   13    2    3 o  168.146   4.9421  281.310   11.586  321.961   26.537  249.808   20.564  178.723   7.4240  157.570   6.5255 21.15353 9.884182 
1 1 1   13    2    4 o   52.940   1.6759   28.053   1.2538   29.695   2.5413   26.453   2.4746   54.470   2.3328   51.410   2.4068 3.060741 3.351757 
1 1 1   13    2    5 o  136.020   4.2353  181.482   7.8380  157.685   13.063  217.182   19.597  125.263   5.2140  146.777   6.6757 -21.51363 8.470578 
1 1 1   13    2    6 o  127.783   4.0056  159.115   6.8937  135.631   11.255  196.234   17.789  116.143   4.8455  139.423   6.3796 -23.28003 8.011135 
1 1 1   13    2    7 o  168.192   5.0612  284.992   11.783  272.746   20.792  301.007   27.193  164.291   6.3279  172.094   7.9006 -7.803207 10.12233 
1 1 1   13    2    8 o  230.852   6.9951  546.571   22.518  538.191   40.917  556.826   50.076  229.462   8.9159  232.241   10.781 -2.778732 13.99016 
1 1 1   13    2    9 o   33.695   1.1676   11.187   0.5474   14.481   1.2512   8.6250   0.9732   38.035   1.6448   29.354   1.6576 8.681204 2.335175 
1 1 1   13    2   10 o   79.688   2.3815   61.832   2.6082   82.207   6.3839   47.757   4.4098   90.423   3.5301   68.953   3.1977 21.46970 4.763039 
1 1 1   13    2   11 o   92.783   2.8153   85.903   3.5985   80.555   6.2449   93.173   8.4915   89.491   3.4891   96.075   4.4192 -6.584709 5.630581 
1 1 1   13    2   12 o   93.067   3.0935   87.686   4.0313   90.137   7.5350   84.865   8.6695   94.547   3.9848   91.586   4.7330 2.961807 6.187067 
1 1 1   13    2   13 o  136.907   4.6037  193.819   8.8204  198.981   16.466  187.865   18.996  139.245   5.9126  134.570   7.0581 4.674973 9.207340 
1 1 1   13    2   14 o   30.490   1.2556   9.3348   0.5374   11.022   1.1122   7.7575   1.0399   33.164   1.6768   27.816   1.8692 5.348221 2.511099 
1 1 1   13    2   15 f   30.844   1.3406   9.5542   0.5830   9.7094   1.1233   9.3868   1.2123   31.109   1.8054   30.578   1.9823 0.5312767 2.681231 
1 1 1   13    2   16 o   34.158   1.4507   11.722   0.7006   11.355   1.3902   12.095   1.4125   33.618   2.0677   34.698   2.0354 -1.080082 2.901432 
1 1 1   13    2   17 o   41.570   1.4386   16.548   0.7912   13.563   1.2512   21.682   2.1521   36.753   1.7022   46.388   2.3197 -9.634838 2.877205 
1 1 1   13    2   18 o   79.475   2.2888   64.059   2.5454   60.870   4.6322   67.949   5.6499   77.396   2.9925   81.553   3.4639 -4.156769 4.577569 
1 1 1   13    2   19 o   24.524   1.3173   5.9533   0.4377   9.0587   1.0288   3.6535   0.7618   30.009   1.7141   19.038   2.0009 10.97153 2.634678 
1 1 1   13    2   20 o   18.183   1.7734   3.5534   0.4093   2.6192   0.9342   4.2819   0.7285   15.750   3.0754   20.615   1.7669 -4.864360 3.546851 
1 1 1   13    2   21 o   20.383   1.4045   4.2217   0.3796   2.2967   0.6784   6.6675   0.8619   15.046   2.2545   25.719   1.6757 -10.67272 2.809006 
1 1 1   13    2   22 o   55.387   1.5561   31.237   1.2168   32.776   2.5469   29.829   2.3300   56.668   2.2472   54.105   2.1532 2.563015 3.112296 
1 1 1   13    2   23 o   7.8191   2.2048   0.3031   0.3788   0.6284   0.6506  -0.1501   0.9064   8.3451   3.0227   7.2932   3.2107 1.051916 4.409633 
1 1 1   13    2   24 o   26.917   1.2464   7.2762   0.4661   8.4081   1.0844   6.4229   0.8175   28.690   1.8898   25.144   1.6255 3.545910 2.492724 
1 1 1   13    2   25 o   14.661   1.8963   2.2852   0.3798   3.1642   0.8453   1.5682   0.6896   17.403   2.4285   11.919   2.9132 5.484192 3.792682 
1 1 1   13    2   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3  -26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3  -25 o   11.099   3.2513   0.9346   0.8383   1.1400   1.6738   0.7285   1.6794   11.439   4.6526   10.758   4.5428 0.6818218 6.502587 
1 1 1   13    3  -24 o   31.967   1.8947   10.732   0.8558   10.071   1.6683   11.428   1.7573   30.948   2.6953   32.986   2.6636 -2.037861 3.789352 
1 1 1   13    3  -23 o   8.9449   2.4643   0.5816   0.4518   0.4115   0.9064   0.7507   0.9009   8.5051   3.4375   9.3847   3.5320 -0.8796120 4.928648 
1 1 1   13    3  -22 o   26.553   1.2508   7.1311   0.4683   7.8909   0.9954   6.4562   0.8842   27.880   1.7852   25.225   1.7526 2.654768 2.501668 
1 1 1   13    3  -21 o   44.852   1.3251   20.392   0.8379   20.331   1.6015   20.459   1.7573   44.809   1.7871   44.894   1.9571 -0.8526611E-01 2.650256 
1 1 1   13    3  -20 o   20.251   1.5929   4.3379   0.3885   7.6463   0.8897   1.7739   0.6896   27.554   1.6146   12.947   2.7463 14.60679 3.185746 
1 1 1   13    3  -19 o   57.164   1.7567   31.544   1.3224   25.914   2.0798   41.373   3.6313   50.643   2.0534   63.686   2.8509 -13.04327 3.513434 
1 1 1   13    3  -18 o   94.853   2.5502   92.162   3.4169   89.225   6.5953   95.320   7.0902   93.334   3.5332   96.373   3.6785 -3.039284 5.100449 
1 1 1   13    3  -17 o   52.259   1.6665   27.401   1.2238   30.641   2.6804   24.679   2.2522   55.066   2.4338   49.452   2.2771 5.614151 3.332964 
1 1 1   13    3  -16 o   53.533   1.6170   28.454   1.1952   25.730   2.0687   32.181   2.8305   50.581   2.0449   56.486   2.5055 -5.905609 3.234062 
1 1 1   13    3  -15 o   5.9852   1.7368   0.1221   0.2182   0.0445   0.3503   0.2502   0.5783   5.0121   2.0935   6.9583   2.7720 -1.946177 3.473659 
1 1 1   13    3  -14 o   23.802   1.2405   5.7185   0.4047   5.9391   0.7174   5.4330   0.9287   24.343   1.4734   23.262   1.9961 1.081623 2.481043 
1 1 1   13    3  -13 o  101.224   3.0312  103.698   4.3308   99.168   8.2746  108.672   9.0865   98.941   4.1816  103.506   4.3894 -4.564796 6.062373 
1 1 1   13    3  -12 o   36.241   1.2343   13.164   0.6323   13.068   1.2401   13.263   1.2901   36.108   1.7172   36.373   1.7735 -0.2650833 2.468594 
1 1 1   13    3  -11 o  102.025   3.2199  103.495   4.5242   92.106   7.7630  119.404   10.844   95.532   4.0630  108.518   4.9963 -12.98608 6.439826 
1 1 1   13    3  -10 o  156.359   4.9311  249.058   10.773  235.472   19.480  265.868   24.101  151.901   6.4120  160.817   7.4933 -8.916641 9.862241 
1 1 1   13    3   -9 o  163.966   5.1581  275.278   11.904  271.929   22.466  279.052   25.319  163.120   6.8864  164.811   7.6812 -1.690765 10.31612 
1 1 1   13    3   -8 o  126.727   3.9507  162.598   7.0493  161.161   13.341  164.208   14.948  126.219   5.2847  127.235   5.8741 -1.015968 7.901472 
1 1 1   13    3   -7 o   84.363   2.5526   71.411   3.0076   70.646   5.4942   72.336   6.6453   83.897   3.2744   84.828   3.9169 -0.9310532 5.105249 
1 1 1   13    3   -6 o  224.546   6.9216  502.230   20.719  440.052   33.499  603.032   54.308  207.854   8.0583  241.238   11.256 -33.38391 13.84324 
1 1 1   13    3   -5 o  138.530   4.3853  182.037   7.8791  146.330   12.128  248.245   22.488  120.565   5.0298  156.495   7.1850 -35.93023 8.770578 
1 1 1   13    3   -4 o  158.593   5.1426  250.278   11.285  216.120   19.508  297.153   26.770  146.165   6.6732  171.022   7.8265 -24.85750 10.28525 
1 1 1   13    3   -3 o   38.389   1.3566   14.714   0.7345   15.654   1.5571   13.874   1.3902   39.546   1.9687   37.232   1.8670 2.313744 2.713142 
1 1 1   13    3   -2 o  147.748   4.7767  218.348   9.8643  195.722   17.689  246.872   22.299  139.269   6.3508  156.227   7.1368 -16.95790 9.553369 
1 1 1   13    3   -1 o   81.845   2.6496   66.444   3.0272   75.601   6.8900   59.268   5.3997   86.805   3.9687   76.886   3.5115 9.918655 5.299122 
1 1 1   13    3    0 o   55.083   1.8272   30.359   1.4222   31.497   2.9362   29.289   2.7582   56.083   2.6177   54.083   2.5500 1.999226 3.654411 
1 1 1   13    3    1 o   20.603   0.9900   3.9701   0.2712   6.0058   0.7396   2.7916   0.4282   24.501   1.5093   16.705   1.2816 7.795702 1.980062 
1 1 1   13    3    2 o  160.792   4.7614  261.670   10.797  239.681   21.626  283.590   21.560  153.962   7.0233  167.621   6.4311 -13.65904 9.522874 
1 1 1   13    3    3 o  151.228   4.8930  230.127   10.397  251.726   22.750  211.949   19.146  157.649   7.2153  144.806   6.6110 12.84354 9.786000 
1 1 1   13    3    4 o  113.225   3.6620  129.075   5.8628  127.167   11.561  131.038   11.895  112.382   5.1437  114.068   5.2139 -1.686638 7.324090 
1 1 1   13    3    5 o   22.173   1.0349   4.5141   0.2999   3.0418   0.4616   7.2459   0.8564   17.437   1.3235   26.909   1.5912 -9.472385 2.069721 
1 1 1   13    3    6 o   67.559   2.1381   41.350   1.7630   32.276   2.5525   61.615   5.6999   56.771   2.2480   78.347   3.6376 -21.57660 4.276211 
1 1 1   13    3    7 o  131.178   3.9633  172.451   7.1689  162.818   12.490  185.429   16.827  127.076   4.9143  135.279   6.2195 -8.203506 7.926686 
1 1 1   13    3    8 o   50.974   1.6799   24.520   1.1240   19.430   1.7517   33.632   3.1364   44.043   1.9886   57.905   2.7082 -13.86217 3.359880 
1 1 1   13    3    9 o   23.604   0.9847   5.4736   0.3206   4.8046   0.5505   6.4062   0.7674   21.911   1.2563   25.297   1.5168 -3.385487 1.969485 
1 1 1   13    3   10 o   29.375   1.0580   8.6431   0.4352   8.6917   0.8063   8.5861   0.9454   29.468   1.3682   29.283   1.6142 0.1850109 2.115988 
1 1 1   13    3   11 o   28.435   1.0407   8.0586   0.4148   9.8373   0.8953   6.5230   0.7730   31.347   1.4281   25.524   1.5142 5.822824 2.081407 
1 1 1   13    3   12 o   35.077   1.3747   11.805   0.6362   9.9540   1.0065   14.987   1.7294   31.518   1.5967   38.636   2.2381 -7.118038 2.749301 
1 1 1   13    3   13 o   75.948   2.6524   58.317   2.8457   61.932   5.7277   54.747   5.6555   78.308   3.6572   73.588   3.8426 4.719933 5.304804 
1 1 1   13    3   14 o   32.211   1.3358   9.0919   0.5173   6.5285   0.7340   15.209   1.7517   25.524   1.4379   38.899   2.2516 -13.37441 2.671599 
1 1 1   13    3   15 o   40.963   1.4315   16.887   0.8178   17.178   1.5014   16.538   1.7962   41.370   1.8147   40.556   2.2144 0.8136482 2.862971 
1 1 1   13    3   16 o  104.129   3.1863  110.023   4.5242  102.415   7.6852  120.911   11.000  100.197   3.8350  108.061   5.0895 -7.863556 6.372649 
1 1 1   13    3   17 o   75.048   2.2855   57.467   2.3995   58.651   4.4599   56.087   5.1939   76.007   2.9339   74.090   3.5051 1.917023 4.570944 
1 1 1   13    3   18 o   13.698   2.0061   1.9494   0.3712   2.2800   0.8453   1.6905   0.6617   14.719   2.9753   12.676   2.6916 2.043869 4.012145 
1 1 1   13    3   19 o   44.281   1.3722   19.416   0.8299   17.411   1.4014   22.327   2.0353   41.581   1.6851   46.980   2.1661 -5.398876 2.744375 
1 1 1   13    3   20 o   26.431   1.2025   7.0761   0.4462   7.9466   0.8842   6.1893   0.9009   28.095   1.5736   24.767   1.8187 3.328094 2.404960 
1 1 1   13    3   21 o   17.571   1.7026   3.1976   0.4095   3.4756   0.7396   2.8528   0.9176   18.498   1.9991   16.643   2.7565 1.854834 3.405137 
1 1 1   13    3   22 o   8.8537   2.2083   0.6893   0.3601   1.0121   0.6506   0.2892   0.8063   9.8163   3.0203   7.8910   3.2226 1.925354 4.416683 
1 1 1   13    3   23 o   24.381   2.0085   6.5075   0.5685   5.3162   1.6293   7.1458   0.8731   22.232   3.6645   26.530   1.6454 -4.298424 4.016939 
1 1 1   13    3   24 o   8.7275   2.4169   0.5565   0.4359   0.7730   0.9064   0.3559   0.8397   9.3770   3.5395   8.0780   3.2920 1.299068 4.833776 
1 1 1   13    3   25 o   10.782   3.1811   0.8184   0.7866   0.5950   1.3735   1.1177   1.8407   9.9057   4.1418   11.658   4.8295 -1.752802 6.362257 
1 1 1   13    3   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4  -25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4  -24 o   10.838   3.1138   0.9788   0.6828   0.8786   2.0520   1.0288   1.0232   11.549   4.9541   10.127   3.7736 1.421301 6.227586 
1 1 1   13    4  -23 o   11.609   2.4516   1.4024   0.4955   2.2466   0.8731   0.2947   1.1455   14.274   3.1431   8.9445   3.7633 5.329093 4.903223 
1 1 1   13    4  -22 o   34.044   1.5959   12.222   0.7370   14.536   1.3735   9.5425   1.5904   37.777   1.8179   30.311   2.6235 7.466713 3.191839 
1 1 1   13    4  -21 o   13.779   1.9609   2.0420   0.3651   2.3356   0.6562   1.6738   0.8230   15.130   2.1685   12.427   3.2677 2.702583 3.921816 
1 1 1   13    4  -20 o   15.762   1.7251   2.5586   0.3717   2.0075   0.6896   3.2031   0.8063   13.791   2.5953   17.733   2.2735 -3.942023 3.450282 
1 1 1   13    4  -19 o   50.624   1.4956   25.940   1.0705   26.503   2.1354   25.374   2.1465   51.183   2.0860   50.065   2.1437 1.118111 2.991174 
1 1 1   13    4  -18 o   40.506   1.3058   16.546   0.7479   17.083   1.5126   16.021   1.4792   41.158   1.8375   39.855   1.8557 1.303356 2.611562 
1 1 1   13    4  -17 o   51.146   1.4281   26.083   1.0218   32.125   2.2800   21.176   1.8518   56.456   2.0192   45.836   2.0200 10.62011 2.856182 
1 1 1   13    4  -16 o   48.693   1.6149   23.543   1.0630   21.760   1.7739   26.209   2.6526   46.498   1.9076   50.889   2.6062 -4.390938 3.229749 
1 1 1   13    4  -15 o   35.325   1.2909   12.636   0.6365   13.874   1.2123   11.266   1.3402   37.179   1.6303   33.471   2.0020 3.707951 2.581891 
1 1 1   13    4  -14 o   47.901   1.6199   23.052   1.0767   22.811   1.9296   23.356   2.4357   47.650   2.0248   48.153   2.5291 -0.5032921 3.239789 
1 1 1   13    4  -13 o   64.322   2.1068   41.821   1.8907   42.335   3.4700   41.206   4.1540   64.816   2.6768   63.829   3.2540 0.9867325 4.213550 
1 1 1   13    4  -12 o  139.195   4.4051  199.709   8.6623  208.468   17.233  190.856   17.417  142.380   6.0519  136.009   6.4028 6.370407 8.810279 
1 1 1   13    4  -11 o   54.744   1.8012   29.205   1.3329   25.030   2.1910   35.690   3.4033   49.936   2.1938   59.552   2.8574 -9.615921 3.602425 
1 1 1   13    4  -10 o   22.313   1.0371   4.8289   0.3148   7.2459   0.7674   3.1475   0.5338   26.899   1.4264   17.727   1.5057 9.171995 2.074120 
1 1 1   13    4   -9 o   13.627   1.4164   1.8155   0.2414   0.4560   0.3837   4.1206   0.6506   6.9687   2.3353   20.286   1.6037 -13.31691 2.832896 
1 1 1   13    4   -8 o   53.681   1.6648   28.308   1.2403   36.646   2.8972   22.066   2.1688   60.450   2.3964   46.912   2.3115 13.53828 3.329517 
1 1 1   13    4   -7 o  132.406   4.0288  175.037   7.2608  160.066   12.234  196.895   17.862  125.825   4.8615  138.987   6.4257 -13.16193 8.057511 
1 1 1   13    4   -6 o   85.879   2.6151   73.031   3.0623   66.992   5.1772   81.773   7.4961   81.670   3.1696   90.089   4.1604 -8.418892 5.230228 
1 1 1   13    4   -5 o   80.338   2.4947   63.327   2.7706   79.449   6.6286   51.750   4.7601   88.893   3.7284   71.783   3.3156 17.10946 4.989465 
1 1 1   13    4   -4 o   86.398   2.8000   74.839   3.4097   70.535   6.4229   79.710   7.2681   83.772   3.8335   89.024   4.0821 -5.252083 5.599951 
1 1 1   13    4   -3 f  295.939   9.9945  927.267   41.652  995.494   89.464  867.832   77.936  305.451   14.645  286.427   13.605 19.02328 19.98895 
1 1 1   13    4   -2 o   99.330   3.2399   98.306   4.4996   88.235   8.0800  110.963   10.154   93.680   4.3126  104.981   4.8362 -11.30145 6.479764 
1 1 1   13    4   -1 o  115.535   3.7353  134.529   6.1029  133.896   12.139  135.169   12.273  115.264   5.2660  115.805   5.2990 -0.5411758 7.470561 
1 1 1   13    4    0 o   82.479   2.6799   67.134   3.0641   79.137   7.2125   58.267   5.3274   88.755   4.0631   76.203   3.4955 12.55185 5.359818 
1 1 1   13    4    1 o  195.711   6.3898  386.977   17.425  444.679   40.022  342.480   30.863  208.182   9.6123  183.240   8.4215 24.94124 12.77954 
1 1 1   13    4    2 o  212.744   6.6484  464.155   19.930  466.784   41.968  461.779   37.953  213.057   9.8490  212.431   8.9331 0.6261139 13.29674 
1 1 1   13    4    3 o  160.454   4.7527  260.562   10.759  247.806   20.448  274.726   22.705  156.378   6.5378  164.530   6.9000 -8.151779 9.505462 
1 1 1   13    4    4 o  128.083   3.9868  165.163   7.1478  157.641   13.035  174.296   15.826  124.969   5.2152  131.198   6.0315 -6.229576 7.973542 
1 1 1   13    4    5 o  122.857   3.8556  148.984   6.4491  130.081   10.771  177.188   16.071  113.554   4.7429  132.159   6.0802 -18.60490 7.711268 
1 1 1   13    4    6 o   87.232   2.7240   76.455   3.3406   74.527   6.2394   78.676   7.1903   86.083   3.6240   88.381   4.0678 -2.297943 5.447979 
1 1 1   13    4    7 o   87.205   2.6723   74.122   3.1069   64.757   5.0159   89.364   8.1634   80.289   3.1237   94.120   4.3367 -13.83135 5.344555 
1 1 1   13    4    8 o   81.352   2.4822   64.975   2.7228   57.889   4.4877   75.907   6.9233   75.921   2.9555   86.783   3.9889 -10.86231 4.964469 
1 1 1   13    4    9 o  128.352   3.8577  167.499   6.9411  169.630   12.962  165.042   14.942  129.388   5.0092  127.316   5.8681 2.071304 7.715360 
1 1 1   13    4   10 o   54.858   1.8009   28.662   1.3023   23.245   2.0464   38.142   3.5812   48.137   2.1256   61.579   2.9078 -13.44204 3.601880 
1 1 1   13    4   11 o   83.056   2.5984   69.752   3.0467   71.152   5.9391   68.277   6.2560   83.944   3.5375   82.168   3.8069 1.776039 5.196758 
1 1 1   13    4   12 o   34.287   1.4161   11.105   0.6414   8.6361   1.0065   15.443   1.7684   29.354   1.7145   39.220   2.2544 -9.866207 2.832282 
1 1 1   13    4   13 o   43.382   1.5262   18.483   0.8913   16.622   1.4681   21.359   2.2689   40.698   1.8036   46.066   2.4626 -5.367722 3.052457 
1 1 1   13    4   14 o   64.461   2.1606   41.276   1.9391   50.810   4.4877   34.022   3.4144   70.878   3.1657   58.043   2.9413 12.83516 4.321218 
1 1 1   13    4   15 o   52.657   1.7025   26.317   1.1504   21.771   1.7573   34.934   3.3310   46.542   1.8878   58.771   2.8339 -12.22927 3.405081 
1 1 1   13    4   16 o   16.834   1.4905   3.1479   0.2994   4.0650   0.5227   1.9185   0.7007   20.132   1.2983   13.537   2.6835 6.595075 2.981007 
1 1 1   13    4   17 o   23.213   1.2128   5.6014   0.3789   6.8566   0.7062   4.1484   0.8175   26.139   1.3509   20.288   2.0146 5.850924 2.425648 
1 1 1   13    4   18 o   42.910   1.3651   18.546   0.8174   18.173   1.4848   19.002   1.8184   42.468   1.7481   43.353   2.0972 -0.8850479 2.730260 
1 1 1   13    4   19 o   24.757   1.2395   6.1426   0.4286   5.7834   0.7730   6.5897   0.9620   23.965   1.6127   25.549   1.8827 -1.583996 2.479008 
1 1 1   13    4   20 o   28.075   1.3006   7.9586   0.5144   9.0810   1.0844   6.9456   0.9787   29.959   1.8098   26.191   1.8685 3.768154 2.601252 
1 1 1   13    4   21 o   24.234   1.1935   5.9598   0.4063   6.1893   0.7730   5.7055   0.8564   24.748   1.5617   23.720   1.8052 1.028425 2.386934 
1 1 1   13    4   22 o   27.439   1.1503   7.6565   0.4440   7.9410   0.8508   7.3460   0.9287   27.999   1.5194   26.879   1.7275 1.119699 2.300604 
1 1 1   13    4   23 o   24.945   1.4524   6.4290   0.5086   7.0791   0.9954   5.7500   1.0399   26.292   1.8929   23.598   2.2033 2.694376 2.904814 
1 1 1   13    4   24 o   22.258   1.6789   5.2180   0.5258   5.0159   0.9843   5.4497   1.1289   21.855   2.2518   22.660   2.4909 -0.8047619 3.357858 
1 1 1   13    4   25 o   25.437   2.6780   7.0179   1.3624   7.0179   1.3624  ?   ?    25.437   2.6780  ?   ?       ?      ? 
1 1 1   13    5  -24 f   11.268   2.9354   1.3017   0.6486   0.5728   1.3402   1.9852   1.2568   9.6979   4.0749   12.838   4.2264 -3.140463 5.870872 
1 1 1   13    5  -23 o   33.365   2.2876   12.110   1.0468   11.934   2.4079   12.245   1.8518   32.765   3.6745   33.965   2.7260 -1.200504 4.575283 
1 1 1   13    5  -22 o   9.4170   4.1554   0.0000   0.0000  ?   ?   -0.1168   1.5293  ?   ?    9.4170   4.1554      ?      ? 
1 1 1   13    5  -21 o   18.455   2.0899   3.2499   0.4912   2.3300   0.7340   5.1105   1.4848   15.010   2.4451   21.900   3.3899 -6.889122 4.179736 
1 1 1   13    5  -20 o   14.280   2.2405   2.1387   0.4369   1.4458   0.7563   3.0863   1.0343   11.589   3.1717   16.970   3.1654 -5.380186 4.480962 
1 1 1   13    5  -19 o   11.517   2.0536   1.3887   0.3382   0.9287   0.6117   1.9574   0.7563   9.4845   2.9306   13.550   2.8776 -4.064979 4.107248 
1 1 1   13    5  -18 o   25.040   1.2437   6.3334   0.4390   6.6342   0.8564   6.0169   0.9009   25.661   1.6686   24.418   1.8447 1.243065 2.487411 
1 1 1   13    5  -17 f   30.604   1.1938   9.5341   0.5087   11.194   1.0010   7.8187   1.0343   33.365   1.5000   27.843   1.8574 5.521709 2.387516 
1 1 1   13    5  -16 o   55.540   1.5727   30.702   1.2169   39.360   2.7638   23.890   2.1743   62.439   2.2132   48.640   2.2351 13.79926 3.145451 
1 1 1   13    5  -15 o   19.750   1.3256   4.1132   0.3458   5.2718   0.6451   2.7749   0.7452   22.919   1.4073   16.582   2.2469 6.337126 2.651257 
1 1 1   13    5  -14 o   47.575   1.5500   22.849   1.0299   23.295   1.9018   22.322   2.2466   48.116   1.9763   47.034   2.3883 1.082069 3.099918 
1 1 1   13    5  -13 o  128.037   3.8937  169.948   7.0313  171.515   13.546  168.257   14.620  128.850   5.2566  127.224   5.7456 1.625847 7.787460 
1 1 1   13    5  -12 o   97.664   2.8283   97.292   3.8849  101.870   7.4683   92.328   8.0967  100.175   3.7276   95.153   4.2546 5.021851 5.656544 
1 1 1   13    5  -11 o   53.309   1.7370   28.511   1.2994   27.604   2.4023   29.579   2.8305   52.408   2.2919   54.210   2.6107 -1.801319 3.474000 
1 1 1   13    5  -10 o   70.502   2.3612   48.705   2.1819   44.031   3.4700   56.621   5.8779   66.187   2.6214   74.818   3.9281 -8.631020 4.722494 
1 1 1   13    5   -9 o   49.542   1.5715   24.459   1.0778   23.172   1.8963   26.153   2.4969   48.064   1.9727   51.020   2.4469 -2.955750 3.143073 
1 1 1   13    5   -8 o   68.147   2.1108   46.690   2.0049   46.295   3.6424   47.173   4.4599   67.868   2.6835   68.427   3.2589 -0.5588455 4.221503 
1 1 1   13    5   -7 o  105.599   3.1838  112.230   4.6639  108.177   8.2913  117.441   10.660  103.552   4.0035  107.646   4.9516 -4.093796 6.367565 
1 1 1   13    5   -6 o   39.382   1.2546   15.555   0.6963   17.400   1.4180   13.774   1.3680   41.683   1.7010   37.082   1.8446 4.600986 2.509131 
1 1 1   13    5   -5 o   54.468   1.8387   29.176   1.3898   38.137   3.2365   22.433   2.4357   61.651   2.6248   47.286   2.5755 14.36449 3.677334 
1 1 1   13    5   -4 o  166.462   5.4674  284.614   12.853  296.692   26.781  273.469   24.713  169.760   7.8880  163.165   7.5729 6.595810 10.93481 
1 1 1   13    5   -3 o  140.410   4.5802  200.597   9.0754  191.062   17.294  211.126   19.096  136.972   6.3131  143.848   6.6376 -6.875595 9.160436 
1 1 1   13    5   -2 o   79.932   2.6090   64.006   2.9349   59.368   5.4608   69.395   6.3450   76.833   3.5537   83.031   3.8209 -6.198280 5.218039 
1 1 1   13    5   -1 o  132.865   4.3257  179.173   8.1127  187.870   17.011  171.243   15.509  135.892   6.2589  129.839   5.9726 6.053772 8.651361 
1 1 1   13    5    0 o  106.416   3.4544  113.233   5.1353  128.574   11.645  101.131   9.1866  112.731   5.1648  100.101   4.5887 12.62969 6.908733 
1 1 1   13    5    1 o   20.002   1.0786   3.2966   0.2528   7.9187   0.8731   1.4125   0.3559   28.125   1.5521   11.879   1.4980 16.24643 2.157109 
1 1 1   13    5    2 o   51.530   1.6422   26.637   1.1956   25.452   2.4023   27.810   2.3801   50.386   2.3839   52.675   2.2592 -2.288971 3.284376 
1 1 1   13    5    3 o  163.809   4.8673  274.106   11.271  268.826   22.066  279.620   23.039  162.239   6.8004  165.379   6.9655 -3.140167 9.734651 
1 1 1   13    5    4 o  199.743   6.0009  412.214   16.932  398.045   32.682  427.446   35.134  196.311   8.3239  203.176   8.6462 -6.865875 12.00183 
1 1 1   13    5    5 o   48.740   1.6782   19.457   0.9128   13.152   1.2290   37.659   3.5479   36.239   1.6956   61.240   2.8967 -25.00091 3.356458 
1 1 1   13    5    6 o  105.356   3.2822  112.072   4.8632  109.834   9.1143  114.633   10.427  104.295   4.3695  106.418   4.8990 -2.122421 6.564474 
1 1 1   13    5    7 o   86.968   2.8829   76.547   3.5125   79.349   6.6008   73.360   7.5072   88.740   3.7192   85.196   4.4059 3.544579 5.765759 
1 1 1   13    5    8 o   94.280   2.9403   83.614   3.5015   67.637   5.2495  115.617   10.516   81.946   3.2030  106.614   4.9317 -24.66795 5.880563 
1 1 1   13    5    9 o   85.972   2.6497   71.501   2.9875   60.848   4.6990   90.098   8.2024   77.726   3.0228   94.219   4.3528 -16.49370 5.299456 
1 1 1   13    5   10 o   45.719   1.4770   20.682   0.9274   18.985   1.5904   23.056   2.2244   43.518   1.8273   47.920   2.3209 -4.402443 2.953947 
1 1 1   13    5   11 f   78.932   2.6305   61.019   2.6976   54.508   4.2374   72.425   7.4238   73.538   2.8811   84.325   4.4019 -10.78688 5.260948 
1 1 1   13    5   12 o   25.494   1.1430   6.4018   0.3926   5.8946   0.6506   7.1736   0.9898   24.255   1.3412   26.734   1.8513 -2.478683 2.286092 
1 1 1   13    5   13 o   91.650   2.8492   85.845   3.5987   87.368   6.4117   83.898   8.2024   92.810   3.4542   90.490   4.5322 2.320328 5.698462 
1 1 1   13    5   14 o   64.010   1.9852   41.630   1.7847   44.126   3.4255   38.915   3.7258   66.078   2.5920   61.942   3.0075 4.136341 3.970374 
1 1 1   13    5   15 o   20.339   1.1733   4.1148   0.3112   3.9761   0.5005   4.3431   0.8230   19.911   1.2568   20.766   1.9817 -0.8543701 2.346594 
1 1 1   13    5   16 o   77.989   2.1757   59.447   2.2201   51.277   3.4923   73.704   6.0948   71.190   2.4528   84.787   3.5942 -13.59625 4.351336 
1 1 1   13    5   17 o   34.593   1.1531   12.272   0.5490   15.142   1.0788   9.2979   1.1177   38.820   1.3895   30.365   1.8405 8.455324 2.306128 
1 1 1   13    5   18 o   89.525   2.4249   81.481   2.9053   76.418   4.7991   89.247   7.3627   86.528   2.7731   92.523   3.9788 -5.995110 4.849880 
1 1 1   13    5   19 o   21.760   1.2638   4.7551   0.3768   4.5655   0.6506   5.0159   0.8953   21.280   1.5287   22.239   2.0129 -0.9589272 2.527609 
1 1 1   13    5   20 o   65.787   1.5833   44.430   1.4398   46.328   2.6081   42.091   3.2142   67.538   1.9308   64.035   2.5097 3.502327 3.166502 
1 1 1   13    5   21 o   39.054   1.1538   15.662   0.6256   19.041   1.2512   12.284   1.2512   43.379   1.4422   34.729   1.8014 8.650299 2.307594 
1 1 1   13    5   22 o   28.771   1.5184   8.2679   0.5799   7.3126   0.9342   9.8317   1.5293   26.784   1.7440   30.757   2.4860 -3.972998 3.036749 
1 1 1   13    5   23 o   23.207   1.7679   5.8123   0.5399   6.5118   0.9342   4.8547   1.2790   25.162   1.8564   21.252   3.0091 3.910212 3.535709 
1 1 1   13    5   24 o   8.7629   3.3212   0.7062   0.8008   0.7062   0.8008  ?   ?    8.7629   3.3212  ?   ?       ?      ? 
1 1 1   13    6  -23 f   11.074   4.0717   0.0000   0.0000  ?   ?    1.3013   1.1845  ?   ?    11.074   4.0717      ?      ? 
1 1 1   13    6  -22 o   11.088   4.3936   0.0000   0.0000  ?   ?    1.0455   1.4458  ?   ?    11.088   4.3936      ?      ? 
1 1 1   13    6  -21 o   14.365   2.9591   2.3380   0.6806   3.1920   1.2568   1.3291   1.4848   16.826   3.8210   11.905   4.5193 4.920642 5.918103 
1 1 1   13    6  -20 o   21.266   1.9279   4.9449   0.4775   5.3941   0.7507   4.1596   1.3124   23.051   1.6284   19.482   3.4950 3.569469 3.855754 
1 1 1   13    6  -19 o   7.8382   2.1466   0.4299   0.3369   0.3559   0.6228   0.5172   0.7340   7.3896   2.8972   8.2868   3.1683 -0.8971515 4.293245 
1 1 1   13    6  -18 o   26.275   1.2424   6.9919   0.4582   8.2858   0.9509   5.7889   0.8842   28.640   1.6601   23.910   1.8490 4.729908 2.484873 
1 1 1   13    6  -17 o   42.702   1.3466   18.458   0.8070   21.738   1.6627   15.365   1.5682   46.421   1.7909   38.983   2.0114 7.437550 2.693131 
1 1 1   13    6  -16 o   40.270   1.2984   16.400   0.7241   16.794   1.3068   15.910   1.6238   40.854   1.5994   39.686   2.0458 1.167728 2.596772 
1 1 1   13    6  -15 o   49.774   1.4401   25.117   0.9821   25.875   1.7350   24.129   2.2633   50.708   1.7108   48.840   2.3170 1.867954 2.880169 
1 1 1   13    6  -14 o   47.965   1.3921   23.185   0.9109   23.211   1.5793   23.150   2.1521   48.052   1.6433   47.879   2.2474 0.1725349 2.784138 
1 1 1   13    6  -13 o   55.007   1.6462   30.550   1.2766   30.707   2.4468   30.379   2.6692   55.179   2.2172   54.835   2.4339 0.3432732 3.292353 
1 1 1   13    6  -12 o   65.796   1.8848   42.361   1.6511   37.230   2.6637   50.727   4.3431   60.819   2.1898   70.772   3.0684 -9.952869 3.769646 
1 1 1   13    6  -11 o   56.119   1.7072   30.705   1.2807   26.737   2.0742   37.108   3.3477   51.588   2.0104   60.651   2.7598 -9.063168 3.414385 
1 1 1   13    6  -10 o   33.822   1.1464   11.414   0.5372   10.988   0.9509   11.967   1.2345   33.112   1.4359   34.533   1.7874 -1.421875 2.292776 
1 1 1   13    6   -9 o   95.271   2.9923   92.388   4.0275   97.472   8.0745   87.329   8.0355   97.929   4.1226   92.613   4.3382 5.315369 5.984658 
1 1 1   13    6   -8 o   92.989   2.8187   87.513   3.6652   87.523   6.7510   87.501   8.0188   93.090   3.6260   92.887   4.3165 0.2031860 5.637365 
1 1 1   13    6   -7 o   29.038   1.0646   8.4974   0.4333   9.3479   0.8397   7.5907   0.8953   30.552   1.3742   27.524   1.6264 3.028925 2.129250 
1 1 1   13    6   -6 o   68.616   2.1573   47.467   2.0897   48.664   4.0817   46.211   4.2819   69.522   2.9356   67.710   3.1619 1.811264 4.314553 
1 1 1   13    6   -5 o   79.568   2.4753   63.802   2.7815   68.983   5.7556   58.957   5.3830   82.694   3.4800   76.441   3.5210 6.253296 4.950555 
1 1 1   13    6   -4 o   37.322   1.3176   12.584   0.6181   9.1866   0.9120   19.730   1.9185   30.288   1.5055   44.355   2.1627 -14.06655 2.635106 
1 1 1   13    6   -3 o  104.870   3.4218  111.291   5.0690  107.176   9.7817  115.717   10.521  102.884   4.7537  106.857   4.9231 -3.973289 6.843575 
1 1 1   13    6   -2 o   82.761   2.7076   67.337   3.0796   82.335   7.5072   56.905   5.2217   90.326   4.1556   75.195   3.4721 15.13068 5.415225 
1 1 1   13    6   -1 f   94.144   3.0764   87.570   3.9938  105.713   9.6093   74.666   6.8344  102.230   4.6998   86.057   3.9708 16.17334 6.152704 
1 1 1   13    6    0 o  116.428   3.6448  136.131   5.8978  149.678   13.569  125.716   10.432  121.364   5.5901  111.492   4.6785 9.871468 7.289526 
1 1 1   13    6    1 o  197.027   5.9398  399.242   16.391  445.863   36.602  361.432   29.684  206.982   8.8418  187.071   7.9339 19.91089 11.87961 
1 1 1   13    6    2 f   64.890   1.9430   42.193   1.7791   44.510   3.7481   40.100   3.3866   66.576   2.8149   63.204   2.6791 3.371578 3.886010 
1 1 1   13    6    3 o   20.235   1.0087   3.7278   0.2574   1.7517   0.3948   7.4294   0.7396   13.227   1.4925   27.243   1.3574 -14.01602 2.017457 
1 1 1   13    6    4 o  190.559   5.7835  374.856   15.426  338.538   27.855  419.933   34.572  180.726   7.7063  200.393   8.6261 -19.66666 11.56708 
1 1 1   13    6    5 o   73.782   2.3101   54.730   2.4050   60.102   5.0549   49.854   4.5878   77.227   3.2727   70.337   3.2613 6.890060 4.620267 
1 1 1   13    6    6 o   83.658   2.6237   70.420   3.0701   66.965   5.5776   74.650   6.8288   81.453   3.4238   85.862   3.9766 -4.408897 5.247458 
1 1 1   13    6    7 f   58.728   1.9111   32.988   1.4848   26.926   2.3467   43.431   4.0428   51.790   2.2656   65.667   3.0783 -13.87703 3.822141 
1 1 1   13    6    8 f   46.398   1.5296   21.622   1.0024   22.922   2.0075   20.325   2.0019   47.797   2.1000   44.999   2.2244 2.798100 3.059104 
1 1 1   13    6    9 o   28.705   1.1263   7.9466   0.4386   12.034   1.0899   5.1939   0.7340   34.649   1.5729   22.762   1.6125 11.88690 2.252527 
1 1 1   13    6   10 o   71.646   2.3968   52.038   2.4239   54.330   4.7713   49.670   4.9270   73.287   3.2552   70.006   3.5190 3.280846 4.793689 
1 1 1   13    6   11 o   66.316   2.0812   44.769   1.9292   50.265   3.7425   38.921   3.9816   70.613   2.6500   62.020   3.2100 8.593216 4.162492 
1 1 1   13    6   12 o   52.687   1.6067   28.175   1.1835   31.736   2.3022   24.407   2.4357   56.175   2.0491   49.199   2.4753 6.975857 3.213451 
1 1 1   13    6   13 f   62.899   1.9080   39.958   1.6406   39.349   2.8416   40.789   3.8815   62.448   2.2752   63.351   3.0635 -0.9029007 3.815972 
1 1 1   13    6   14 o   54.222   1.5870   28.800   1.1462   25.391   1.8518   34.339   3.0085   50.223   1.8436   58.221   2.5837 -7.997715 3.173951 
1 1 1   13    6   15 o   44.283   1.2836   19.379   0.7503   18.067   1.2123   21.510   1.9686   42.413   1.4291   46.154   2.1326 -3.740757 2.567201 
1 1 1   13    6   16 o   50.595   1.3981   25.672   0.9487   24.946   1.5849   26.754   2.3634   49.794   1.5914   51.396   2.2992 -1.601944 2.796257 
1 1 1   13    6   17 o   17.894   1.3534   3.3127   0.3125   3.5812   0.5172   2.9028   0.7897   18.876   1.3699   16.912   2.3346 1.963665 2.706819 
1 1 1   13    6   18 o   55.418   1.5936   31.392   1.2424   34.016   2.4357   28.661   2.5358   57.854   2.1050   52.981   2.3931 4.872913 3.187167 
1 1 1   13    6   19 o   19.795   1.3323   4.0236   0.3566   4.2708   0.6228   3.6925   0.8341   20.566   1.5142   19.023   2.1925 1.543276 2.664518 
1 1 1   13    6   20 o   26.051   1.2131   6.8383   0.4427   6.0948   0.8008   7.7575   0.9898   24.501   1.6341   27.600   1.7932 -3.098461 2.426116 
1 1 1   13    6   21 o   27.219   1.2778   7.1671   0.4626   5.6332   0.7340   9.7817   1.2512   23.556   1.5581   30.882   2.0258 -7.325602 2.555662 
1 1 1   13    6   22 o   8.9198   2.5448   0.5153   0.4476   0.2836   0.6951   0.9342   1.2568   7.3494   2.9952   10.490   4.1149 -3.140701 5.089588 
1 1 1   13    6   23 o   14.355   2.3669   2.3115   0.4275   2.3133   0.6451   2.3078   1.2679   14.875   2.1682   13.834   4.2081 1.041797 4.733890 
1 1 1   13    7  -22 o   18.752   2.7381   3.8628   0.6158   3.3644   0.9120   4.8992   1.8963   17.793   2.5628   19.710   4.8395 -1.916874 5.476134 
1 1 1   13    7  -21 f   30.953   2.0737   10.316   0.8879   11.328   1.6572   9.1477   1.9130   32.857   2.5218   29.049   3.2926 3.807087 4.147359 
1 1 1   13    7  -20 o   9.3812   2.6030   0.5898   0.4983   0.9120   0.7785   0.0167   1.3847   9.5666   3.3218   9.1957   4.0086 0.3708801 5.206091 
1 1 1   13    7  -19 o   34.555   1.2820   12.156   0.5953   12.128   1.0065   12.195   1.4570   34.620   1.4537   34.491   2.1121 0.1296692 2.564015 
1 1 1   13    7  -18 o   24.252   1.2651   6.2093   0.4088   7.9466   0.7730   4.2597   0.8675   28.070   1.3768   20.433   2.1228 7.637228 2.530205 
1 1 1   13    7  -17 o   58.592   1.6362   34.415   1.2767   31.842   2.0853   38.476   3.2921   56.040   1.8606   61.144   2.6921 -5.104191 3.272475 
1 1 1   13    7  -16 o   27.869   1.1362   7.7090   0.4227   7.2514   0.6951   8.4192   1.0788   26.865   1.2937   28.873   1.8682 -2.008177 2.272458 
1 1 1   13    7  -15 o   10.935   1.6011   1.0365   0.2251   0.4449   0.3281   2.3300   0.7174   6.7127   2.1574   15.158   2.3663 -8.444992 3.202179 
1 1 1   13    7  -14 o   32.818   1.1221   10.762   0.4990   10.393   0.8453   11.294   1.2178   32.168   1.3138   33.467   1.8195 -1.298386 2.244226 
1 1 1   13    7  -13 o   22.385   1.1843   4.9063   0.3500   4.4432   0.5617   5.6721   0.9287   21.042   1.3346   23.728   1.9569 -2.685663 2.368662 
1 1 1   13    7  -12 o   23.533   1.0307   5.6861   0.3321   7.1180   0.6506   4.1929   0.6784   26.643   1.2210   20.424   1.6609 6.218336 2.061397 
1 1 1   13    7  -11 o   60.649   1.7287   36.732   1.4368   34.278   2.4635   40.167   3.4478   58.324   2.1119   62.973   2.7375 -4.649178 3.457443 
1 1 1   13    7  -10 o   41.955   1.2675   17.647   0.7472   20.920   1.5793   14.709   1.4180   45.646   1.7299   38.263   1.8530 7.383198 2.535024 
1 1 1   13    7   -9 o   52.148   1.5605   27.383   1.1422   27.838   2.1465   26.865   2.4412   52.633   2.0391   51.662   2.3627 0.9711227 3.120949 
1 1 1   13    7   -8 o   38.644   1.2343   14.975   0.6646   14.892   1.2067   15.076   1.4792   38.539   1.5656   38.750   1.9086 -0.2115021 2.468607 
1 1 1   13    7   -7 o   84.145   2.4519   71.490   2.8640   69.617   5.1160   73.871   6.5063   83.011   3.0815   85.279   3.8147 -2.267807 4.903869 
1 1 1   13    7   -6 o   53.878   1.6941   28.844   1.2527   26.848   2.1521   31.625   2.9973   51.709   2.0809   56.047   2.6740 -4.337494 3.388261 
1 1 1   13    7   -5 o   89.196   2.7190   79.191   3.3044   72.464   5.5776   88.969   8.1078   84.762   3.2901   93.629   4.3298 -8.866524 5.438008 
1 1 1   13    7   -4 o   83.401   2.5109   70.294   2.9349   71.313   5.4775   69.117   6.3228   84.115   3.2560   82.687   3.8233 1.428474 5.021872 
1 1 1   13    7   -3 o   51.613   1.7601   25.695   1.2303   20.486   2.0131   33.883   3.1642   45.178   2.2279   58.048   2.7255 -12.86962 3.520204 
1 1 1   13    7   -2 f   58.639   1.9645   32.745   1.5324   44.938   4.1484   25.602   2.4301   66.791   3.1056   50.488   2.4067 16.30309 3.928926 
1 1 1   13    7   -1 o  102.039   3.1693  104.916   4.5414  120.828   9.9930   91.661   8.3247  109.040   4.5822   95.038   4.3797 14.00272 6.338656 
1 1 1   13    7    0 o   80.091   2.3928   64.427   2.6965   69.973   5.8390   59.669   5.0104   83.253   3.5068   76.929   3.2565 6.323921 4.785606 
1 1 1   13    7    1 o   49.900   1.5262   24.936   1.0744   23.601   2.0409   26.420   2.2689   48.497   2.1041   51.303   2.2112 -2.805984 3.052316 
1 1 1   13    7    2 o   67.663   2.0316   45.952   1.9384   43.325   3.6646   48.903   4.1151   65.627   2.7920   69.699   2.9520 -4.072258 4.063221 
1 1 1   13    7    3 o   68.587   2.0552   47.324   1.9928   48.458   4.0650   46.233   3.9093   69.389   2.9292   67.785   2.8836 1.604630 4.110387 
1 1 1   13    7    4 o   28.739   1.1058   8.1987   0.4449   10.082   0.9843   6.6453   0.8119   31.724   1.5513   25.755   1.5762 5.968994 2.211584 
1 1 1   13    7    5 o   43.060   1.3666   18.352   0.8200   16.127   1.4514   21.243   1.8852   40.106   1.8095   46.013   2.0485 -5.907291 2.733214 
1 1 1   13    7    6 o   44.498   1.4165   18.933   0.8479   25.847   2.2299   14.692   1.3680   50.724   2.1981   38.272   1.7872 12.45202 2.832944 
1 1 1   13    7    7 o   40.432   1.4939   14.536   0.7210   11.022   1.0232   22.922   2.4412   33.156   1.5430   47.708   2.5585 -14.55190 2.987790 
1 1 1   13    7    8 o   11.860   1.2752   1.4374   0.2032   1.9574   0.4393   0.9898   0.3781   13.972   1.5721   9.7487   2.0081 4.223231 2.550336 
1 1 1   13    7    9 o   94.301   2.8508   89.006   3.6924   79.282   6.3005  102.771   8.9197   88.384   3.5643  100.218   4.4501 -11.83422 5.701578 
1 1 1   13    7   10 o   31.583   1.2554   8.5381   0.4668   5.9057   0.6506   15.220   1.6516   24.272   1.3403   38.895   2.1232 -14.62242 2.510814 
1 1 1   13    7   11 o   30.402   1.2123   9.2807   0.4999   9.2367   0.8564   9.3423   1.2012   30.340   1.4113   30.464   1.9715 -0.1237011 2.424541 
1 1 1   13    7   12 o   64.840   1.7645   42.003   1.5363   39.738   2.5525   45.427   3.8593   62.797   2.0323   66.883   2.8851 -4.085598 3.529049 
1 1 1   13    7   13 o   48.869   1.3701   24.031   0.9198   23.873   1.6127   24.240   2.1410   48.731   1.6547   49.007   2.1843 -0.2769394 2.740288 
1 1 1   13    7   14 o   26.779   1.2222   6.8756   0.4393   5.3496   0.7062   9.3868   1.1622   23.061   1.5312   30.498   1.9054 -7.437201 2.444452 
1 1 1   13    7   15 o   34.456   1.2174   11.415   0.5421   9.8206   0.8397   14.319   1.5293   31.267   1.3428   37.645   2.0311 -6.378735 2.434865 
1 1 1   13    7   16 o   10.750   1.8728   1.2345   0.2821   1.4848   0.4560   0.8286   0.7396   12.124   1.8805   9.3764   3.2394 2.747718 3.745699 
1 1 1   13    7   17 o   13.091   1.4927   1.6723   0.2620   1.3680   0.4226   2.1688   0.6896   11.619   1.8187   14.563   2.3674 -2.944353 2.985361 
1 1 1   13    7   18 o   41.561   1.1663   17.038   0.6368   15.521   1.0176   19.574   1.7016   39.248   1.2964   43.874   1.9392 -4.625648 2.332681 
1 1 1   13    7   19 o   35.952   1.3237   11.826   0.5950   8.5305   0.8731   18.879   1.8685   29.022   1.5041   42.881   2.1787 -13.85807 2.647463 
1 1 1   13    7   20 o   7.9870   2.5091  -0.2208   0.5465  -0.7396   1.4458   0.0945   0.8786   8.3296   3.8156   7.6444   3.2592 0.6851821 5.018123 
1 1 1   13    7   21 o   33.488   1.4941   11.786   0.6899   13.947   1.3291   9.4536   1.4347   36.884   1.8017   30.091   2.3840 6.793232 2.988178 
1 1 1   13    7   22 o   11.612   2.4695   1.3552   0.3727   0.9120   0.5338   2.3801   1.2345   9.1385   2.7208   14.085   4.1221 -4.946973 4.939083 
1 1 1   13    8  -21 o   13.353   2.4242   2.1414   0.4832   2.8416   0.6951   0.5450   1.5849   16.493   2.1072   10.212   4.3664 6.281135 4.848309 
1 1 1   13    8  -20 o   21.517   2.0317   5.1487   0.4770   5.4330   0.7118   4.5711   1.4458   23.072   1.5426   19.963   3.7591 3.108261 4.063309 
1 1 1   13    8  -19 o   20.781   2.7360   5.4908   0.5664   6.4006   0.8008   3.2921   1.9352   25.085   1.5961   16.476   5.2340 8.609091 5.471980 
1 1 1   13    8  -18 o   12.187   2.3408   1.5465   0.3422   1.6127   0.4616   1.3569   1.3235   12.581   1.8343   11.793   4.3072 0.7876167 4.681538 
1 1 1   13    8  -17 o   31.996   1.1549   10.467   0.5078   11.061   0.9120   9.7205   1.1455   33.093   1.3779   30.900   1.8537 2.193003 2.309701 
1 1 1   13    8  -16 o   43.384   1.2995   19.110   0.7952   20.776   1.5960   17.456   1.5849   45.295   1.7618   41.473   1.9107 3.822014 2.598989 
1 1 1   13    8  -15 o   24.647   1.2166   6.0981   0.4111   5.8890   0.7118   6.3839   0.9732   24.181   1.4718   25.112   1.9377 -0.9305401 2.433249 
1 1 1   13    8  -14 o   38.760   1.2125   15.217   0.6463   15.710   1.1511   14.586   1.4736   39.522   1.4563   37.998   1.9391 1.523209 2.425050 
1 1 1   13    8  -13 o   32.911   1.2179   11.086   0.5534   12.935   1.0566   9.0532   1.1622   35.870   1.4728   29.952   1.9402 5.918661 2.435847 
1 1 1   13    8  -12 o   61.933   1.6464   38.800   1.4321   37.864   2.6637   39.888   3.0974   61.178   2.1770   62.688   2.4705 -1.509846 3.292854 
1 1 1   13    8  -11 o   56.473   1.5710   32.049   1.2088   31.258   2.0742   33.154   2.8972   55.722   1.8612   57.225   2.5315 -1.503014 3.142052 
1 1 1   13    8  -10 o   55.526   1.4457   30.039   1.0698   26.053   1.7239   36.557   2.8194   50.903   1.6933   60.149   2.3437 -9.245815 2.891367 
1 1 1   13    8   -9 o   37.860   1.2425   12.720   0.5734   9.2033   0.8230   20.798   1.8907   30.288   1.3586   45.433   2.0808 -15.14459 2.485076 
1 1 1   13    8   -8 o   45.023   1.3455   20.398   0.8443   20.509   1.5404   20.264   1.8685   45.184   1.7046   44.863   2.0824 0.3204384 2.691093 
1 1 1   13    8   -7 o   78.681   2.2749   62.028   2.4812   56.727   4.3486   69.072   5.7778   74.908   2.9027   82.454   3.5037 -7.545982 4.549840 
1 1 1   13    8   -6 o   62.311   1.9039   37.916   1.6029   32.242   2.6303   46.767   4.1040   56.601   2.3236   68.020   3.0167 -11.41903 3.807826 
1 1 1   13    8   -5 o   94.366   2.7137   90.668   3.5934   92.662   6.7621   88.408   7.6685   95.590   3.5370   93.141   4.1166 2.448997 5.427407 
1 1 1   13    8   -4 f   32.012   1.1344   10.257   0.5119   11.583   1.0733   9.0476   0.9787   33.988   1.5789   30.036   1.6293 3.952398 2.268777 
1 1 1   13    8   -3 o   45.065   1.4234   18.571   0.8290   29.818   2.4357   12.768   1.2568   54.457   2.2363   35.672   1.7616 18.78540 2.846800 
1 1 1   13    8   -2 o   88.801   2.7765   79.578   3.4549   88.280   7.6908   72.481   6.2727   93.097   4.1305   84.505   3.7115 8.592117 5.553030 
1 1 1   13    8   -1 o   47.043   1.4937   21.907   0.9683   24.796   2.3078   19.819   1.6683   49.651   2.3240   44.434   1.8772 5.216904 2.987478 
1 1 1   13    8    0 o   97.456   2.7632   96.180   3.7917   89.814   7.0846  103.511   8.1579   94.055   3.7662  100.857   4.0443 -6.801262 5.526340 
1 1 1   13    8    1 o   37.564   1.2427   14.053   0.6554   11.906   1.2067   16.605   1.4347   34.448   1.7515   40.681   1.7634 -6.232914 2.485420 
1 1 1   13    8    2 o   68.669   2.0897   46.353   1.9501   55.681   4.8936   40.172   3.2420   74.182   3.2984   63.155   2.5667 11.02666 4.179381 
1 1 1   13    8    3 o   79.386   2.2690   63.600   2.5417   67.287   5.3552   60.269   4.8380   81.551   3.2833   77.221   3.1326 4.329582 4.537970 
1 1 1   13    8    4 o   78.805   2.2591   62.786   2.5173   63.839   5.0994   61.760   4.9715   79.453   3.2090   78.156   3.1805 1.297241 4.518111 
1 1 1   13    8    5 o   22.946   0.9947   5.0871   0.3109   3.4311   0.5227   7.5184   0.7674   18.502   1.4126   27.389   1.4009 -8.886972 1.989467 
1 1 1   13    8    6 o   20.043   0.9430   3.9113   0.2605   5.2495   0.6284   2.9640   0.4449   22.886   1.3728   17.199   1.2933 5.687098 1.886090 
1 1 1   13    8    7 o   53.430   1.6159   28.501   1.2015   26.492   2.1354   31.086   2.7471   51.326   2.0802   55.534   2.4734 -4.207527 3.231835 
1 1 1   13    8    8 o   89.620   2.5711   82.040   3.2519   83.731   6.3228   80.250   6.6953   90.644   3.4877   88.595   3.7786 2.048302 5.142174 
1 1 1   13    8    9 o  109.733   3.3593  125.377   5.1439  127.567   9.4814  122.780   11.244  111.189   4.2636  108.278   5.1923 2.910950 6.718516 
1 1 1   13    8   10 o   49.859   1.4820   24.162   0.9751   21.009   1.5515   29.495   2.6248   45.711   1.6971   54.007   2.4300 -8.296101 2.963972 
1 1 1   13    8   11 o   44.823   1.3921   19.993   0.8510   18.685   1.4458   21.866   2.0687   43.108   1.6770   46.538   2.2226 -3.429661 2.784250 
1 1 1   13    8   12 o   59.037   1.6189   35.119   1.2966   34.194   2.2077   36.435   3.1419   58.218   1.8960   59.855   2.6246 -1.637157 3.237812 
1 1 1   13    8   13 o   41.173   1.2315   17.074   0.6888   17.055   1.1845   17.100   1.6460   41.195   1.4377   41.152   1.9999 0.4246902E-01 2.463044 
1 1 1   13    8   14 o   27.168   1.1023   7.2638   0.3994   6.6175   0.6506   8.2913   1.0343   25.669   1.2674   28.668   1.8040 -2.999687 2.204655 
1 1 1   13    8   15 o   37.459   1.2089   14.100   0.6075   13.813   1.0176   14.525   1.5070   37.051   1.3733   37.866   1.9899 -0.8144455 2.417796 
1 1 1   13    8   16 o   45.136   1.2229   20.567   0.7545   20.264   1.3068   20.981   1.7851   44.822   1.4578   45.450   1.9638 -0.6278076 2.445718 
1 1 1   13    8   17 o   29.675   1.2981   9.2482   0.4958   10.260   0.8286   7.7408   1.2345   31.890   1.2991   27.460   2.2479 4.430016 2.596275 
1 1 1   13    8   18 o   50.406   1.4924   24.723   0.9477   21.393   1.4347   31.202   2.7916   45.939   1.5615   54.873   2.5437 -8.933228 2.984748 
1 1 1   13    8   19 o   11.015   2.3978   1.2373   0.3604   1.0677   0.5283   1.6015   1.1344   9.9257   2.6218   12.104   4.0154 -2.178660 4.795554 
1 1 1   13    8   20 o   19.517   2.1795   4.4446   0.5132   5.4052   0.8675   3.0529   1.2568   22.895   1.8945   16.138   3.9258 6.756680 4.359051 
1 1 1   13    8   21 o   30.534   1.6183   9.7863   0.6183   9.7260   0.9676   9.8929   1.7128   30.807   1.5704   30.260   2.8301 0.5478649 3.236617 
1 1 1   13    9  -20 f   10.876   2.7958   1.2094   0.5960   1.8351   1.0733   0.4282   1.3402   12.372   3.8939   9.3798   4.0130 2.991899 5.591640 
1 1 1   13    9  -19 o   7.9708   3.3782   0.2336   0.9342   0.2336   0.9342  ?   ?    7.9708   3.3782  ?   ?       ?      ? 
1 1 1   13    9  -18 o   12.377   2.3083   1.7038   0.4082   2.0353   0.6228   1.0733   1.1845   14.023   2.2206   10.731   4.0474 3.292552 4.616564 
1 1 1   13    9  -17 o   16.165   2.1766   2.9668   0.4410   3.4978   0.7285   2.1521   1.1177   18.492   1.9697   13.839   3.8820 4.653137 4.353134 
1 1 1   13    9  -16 o   31.622   1.1427   10.242   0.5040   11.550   0.9732   8.8363   1.0455   33.784   1.4403   29.460   1.7743 4.324036 2.285306 
1 1 1   13    9  -15 o   6.0964   1.8031  -0.0364   0.2776   0.3337   0.4671  -0.5783   0.6840   6.6764   2.5348   5.5163   2.5650 1.160103 3.606144 
1 1 1   13    9  -14 o   25.514   1.1903   6.4260   0.4027   5.8390   0.6506   7.3793   1.0566   24.074   1.3513   26.954   1.9600 -2.879850 2.380631 
1 1 1   13    9  -13 o   11.982   1.7852   1.4443   0.2742   1.1845   0.4338   1.8907   0.7452   10.631   2.1152   13.333   2.8764 -2.702265 3.570346 
1 1 1   13    9  -12 o   43.948   1.3266   19.311   0.7847   18.479   1.3124   20.548   1.9519   42.851   1.5313   45.044   2.1666 -2.192940 2.653141 
1 1 1   13    9  -11 o   20.918   1.0655   4.3183   0.3097   3.3532   0.5450   5.5887   0.7174   18.262   1.4921   23.574   1.5215 -5.311611 2.131043 
1 1 1   13    9  -10 o   37.860   1.1339   14.532   0.5990   17.573   1.2178   11.589   1.1789   41.807   1.4565   33.913   1.7382 7.894379 2.267718 
1 1 1   13    9   -9 o   34.873   1.0743   12.292   0.5240   13.229   0.9954   11.250   1.1066   36.301   1.3710   33.446   1.6544 2.855812 2.148637 
1 1 1   13    9   -8 o   31.434   1.0853   9.7408   0.4713   8.4693   0.8119   11.500   1.1233   29.047   1.3976   33.820   1.6607 -4.773911 2.170506 
1 1 1   13    9   -7 o   47.857   1.2702   23.137   0.8543   25.030   1.6627   21.137   1.7573   49.898   1.6661   45.815   1.9178 4.083000 2.540408 
1 1 1   13    9   -6 o   43.078   1.3521   18.129   0.7930   15.320   1.3179   22.372   1.9908   39.043   1.6878   47.113   2.1128 -8.069908 2.704198 
1 1 1   13    9   -5 o   90.497   2.5350   82.898   3.1517   77.892   5.4441   89.781   7.4850   87.527   3.1100   93.466   4.0041 -5.938530 5.070011 
1 1 1   13    9   -4 o   42.830   1.3100   18.383   0.7853   17.700   1.4347   19.207   1.7350   41.973   1.7091   43.687   1.9857 -1.714325 2.619950 
1 1 1   13    9   -3 o   28.390   1.0549   7.9929   0.4164   7.2348   0.7340   8.9864   0.9620   26.860   1.3664   29.920   1.6077 -3.059826 2.109894 
1 1 1   13    9   -2 o   61.549   1.7764   38.137   1.5428   34.594   2.9528   42.013   3.2309   58.560   2.5212   64.538   2.5031 -5.977970 3.552751 
1 1 1   13    9   -1 o   67.086   1.8202   45.223   1.7188   48.792   3.7091   42.141   3.2031   69.521   2.6676   64.651   2.4772 4.869858 3.640437 
1 1 1   13    9    0 o   65.596   1.7921   43.357   1.6610   41.785   3.2198   45.032   3.4311   64.376   2.5008   66.816   2.5676 -2.440048 3.584177 
1 1 1   13    9    1 o   80.671   2.1818   65.079   2.4516   57.700   4.3375   74.672   5.6388   75.546   2.8708   85.796   3.2861 -10.25043 4.363504 
1 1 1   13    9    2 o   47.270   1.4012   22.362   0.9327   25.341   2.0019   19.764   1.7461   50.202   1.9939   44.337   1.9691 5.864670 2.802331 
1 1 1   13    9    3 o   33.732   1.0745   11.207   0.5034   13.641   1.1789   9.3924   0.8786   36.864   1.5990   30.600   1.4356 6.263596 2.148928 
1 1 1   13    9    4 o   56.756   1.5697   32.125   1.2451   36.652   2.8194   28.544   2.2299   60.275   2.3388   53.238   2.0943 7.036537 3.139425 
1 1 1   13    9    5 o   37.125   1.1199   13.834   0.5877   13.363   1.1455   14.330   1.2067   36.478   1.5702   37.772   1.5974 -1.294788 2.239890 
1 1 1   13    9    6 f   84.696   2.3162   72.560   2.7504   65.947   5.0048   80.628   6.1059   80.522   3.1077   88.869   3.4353 -8.347084 4.632441 
1 1 1   13    9    7 o   29.160   0.9637   8.3560   0.3892   10.238   0.9231   6.9845   0.6729   31.933   1.4454   26.388   1.2750 5.545519 1.927360 
1 1 1   13    9    8 o   53.082   1.5327   28.145   1.1096   26.603   1.8907   30.335   2.6859   51.409   1.8389   54.756   2.4526 -3.347000 3.065457 
1 1 1   13    9    9 o   33.605   1.1726   11.332   0.5431   11.166   0.9565   11.550   1.2568   33.345   1.4342   33.864   1.8556 -0.5194931 2.345257 
1 1 1   13    9   10 o   14.643   1.5660   2.0397   0.3054   1.4903   0.4838   2.9807   0.8286   12.147   1.9914   17.138   2.4174 -4.991094 3.132008 
1 1 1   13    9   11 o   11.225   1.8773   1.3234   0.2770   1.3402   0.4449   1.2957   0.7340   11.349   2.0336   11.101   3.1563 0.2486124 3.754651 
1 1 1   13    9   12 o   48.418   1.4028   23.775   0.9309   24.285   1.6405   23.106   2.1521   49.094   1.6707   47.741   2.2539 1.352928 2.805594 
1 1 1   13    9   13 o   30.537   1.1818   9.3750   0.4904   9.2200   0.8397   9.5926   1.1789   30.275   1.3868   30.798   1.9139 -0.5235672 2.363540 
1 1 1   13    9   14 o   59.129   1.5657   35.877   1.2707   37.314   2.2633   34.038   2.8972   60.655   1.8657   57.602   2.5149 3.052464 3.131356 
1 1 1   13    9   15 o   31.647   1.1045   10.459   0.4710   13.596   0.9176   7.1513   0.9676   36.746   1.2485   26.547   1.8224 10.19944 2.209066 
1 1 1   13    9   16 o   22.914   1.1702   5.2675   0.3634   4.9492   0.6117   5.7333   0.8953   22.126   1.3823   23.702   1.8886 -1.576799 2.340483 
1 1 1   13    9   17 o   14.217   2.0023   2.3509   0.3785   3.2198   0.6617   1.1900   0.8842   17.763   1.8627   10.671   3.5450 7.092132 4.004577 
1 1 1   13    9   18 o   16.228   3.0146   3.0679   0.7001   3.4311   1.4792   2.7415   1.3291   17.112   4.3191   15.345   4.2068 1.767430 6.029291 
1 1 1   13    9   19 o   15.187   2.4483   2.8043   0.4690   3.2420   0.7007   1.9185   1.4180   17.656   1.9843   12.717   4.4766 4.938560 4.896639 
1 1 1   13    9   20 o   8.5224   3.3326   0.6173   0.8230   0.6173   0.8230  ?   ?    8.5224   3.3326  ?   ?       ?      ? 
1 1 1   13   10  -19 o   11.800   2.9503   1.5960   0.6951   1.5960   0.6951  ?   ?    11.800   2.9503  ?   ?       ?      ? 
1 1 1   13   10  -18 o   10.623   2.7716   1.2512   0.5950   1.2512   0.5950  ?   ?    10.623   2.7716  ?   ?       ?      ? 
1 1 1   13   10  -17 o   28.899   1.5736   8.4105   0.5597   7.8075   0.8453   9.5926   1.6572   27.694   1.5261   30.104   2.7524 -2.409956 3.147134 
1 1 1   13   10  -16 o   18.704   2.0421   3.7340   0.4541   3.7203   0.7007   3.7592   1.2901   19.073   1.8368   18.334   3.6479 0.7392368 4.084242 
1 1 1   13   10  -15 o   17.029   2.7870   3.1840   0.5158   3.1975   0.7062   3.1475   1.9130   17.683   1.9970   16.375   5.2040 1.307367 5.574043 
1 1 1   13   10  -14 o   9.0664   2.0973   0.8244   0.2971   0.8286   0.4782   0.8175   0.7841   8.8333   2.5594   9.2996   3.3232 -0.4662504 4.194517 
1 1 1   13   10  -13 f   9.1755   2.4408   0.6818   0.4052   0.6673   0.6451   0.7062   1.0899   8.5134   3.0170   9.8377   3.8376 -1.324382 4.881542 
1 1 1   13   10  -12 o   9.1795   2.0356   0.8173   0.2938   0.4838   0.5060   1.2790   0.7007   7.4209   2.6679   10.938   3.0753 -3.517117 4.071273 
1 1 1   13   10  -11 o   21.026   1.0966   4.3211   0.3168   3.1252   0.5394   6.0225   0.7674   17.610   1.5315   24.441   1.5699 -6.831089 2.193226 
1 1 1   13   10  -10 o   37.188   1.1107   13.985   0.5765   14.631   1.0733   13.235   1.2456   38.145   1.4068   36.231   1.7191 1.914242 2.221324 
1 1 1   13   10   -9 f   14.025   1.3792   1.8531   0.2794  -0.1613   0.4393   5.3718   0.7674   4.9561   2.2019   23.094   1.6615 -18.13774 2.758415 
1 1 1   13   10   -8 f   26.168   1.0307   6.2867   0.3502   4.2986   0.5338   10.076   1.0176   20.691   1.2900   31.644   1.6080 -10.95281 2.061487 
1 1 1   13   10   -7 o   61.532   1.5895   37.328   1.3142   33.015   2.1521   44.093   3.3755   57.204   1.8810   65.859   2.5627 -8.654919 3.178918 
1 1 1   13   10   -6 o  103.366   2.5535  110.278   3.6999  112.114   6.9233  108.171   7.9466  104.537   3.3114  102.194   3.8880 2.342369 5.107041 
1 1 1   13   10   -5 o   10.771   1.5780   1.2149   0.2331   1.3847   0.4282   1.0121   0.5116   11.728   1.8256   9.8153   2.5743 1.912313 3.155909 
1 1 1   13   10   -4 o   38.942   1.1337   14.917   0.6121   19.485   1.4347   11.517   1.0677   44.029   1.6293   33.855   1.5769 10.17442 2.267410 
1 1 1   13   10   -3 o   54.724   1.4315   30.154   1.1019   29.634   2.0687   30.746   2.3578   54.244   1.9068   55.203   2.1356 -0.9588509 2.862983 
1 1 1   13   10   -2 o   76.767   1.8666   59.384   2.0120   65.163   4.4209   54.558   3.6925   80.125   2.7588   73.408   2.5150 6.717606 3.733108 
1 1 1   13   10   -1 o   56.028   1.4032   31.576   1.1099   29.773   2.1243   33.549   2.3245   54.362   1.9538   57.693   2.0145 -3.330769 2.806363 
1 1 1   13   10    0 o   71.968   1.7516   52.241   1.7758   55.971   3.8037   48.975   3.3310   74.341   2.5583   69.595   2.3931 4.746056 3.503118 
1 1 1   13   10    1 o   28.037   0.8957   7.6384   0.3443   9.8929   0.8508   6.1059   0.5783   31.397   1.3550   24.677   1.1718 6.719627 1.791383 
1 1 1   13   10    2 o  100.430   2.4251  102.033   3.3974  116.279   7.7575   90.932   6.0447  106.450   3.6437   94.411   3.2013 12.03970 4.850248 
1 1 1   13   10    3 o   52.812   1.3920   27.592   1.0226   34.450   2.3745   22.405   1.7962   58.458   2.0310   47.167   1.9041 11.29160 2.783935 
1 1 1   13   10    4 o   57.986   1.4413   33.259   1.1570   28.561   2.0019   39.694   2.7415   53.260   1.8794   62.713   2.1858 -9.452759 2.882668 
1 1 1   13   10    5 o   28.999   0.9369   8.1829   0.3730   10.582   0.9176   6.5396   0.6284   32.465   1.4131   25.534   1.2305 6.931387 1.873801 
1 1 1   13   10    6 o   25.322   1.1117   6.2578   0.3863   5.0604   0.6506   8.0077   0.9509   22.440   1.4497   28.203   1.6858 -5.763580 2.223446 
1 1 1   13   10    7 o   77.992   1.9142   61.618   2.0977   67.293   4.5878   56.838   3.8648   81.219   2.8243   74.764   2.5847 6.455368 3.828490 
1 1 1   13   10    8 o   17.770   1.1469   3.1742   0.2863   3.1252   0.5338   3.2309   0.6173   17.629   1.5141   17.910   1.7232 -0.2808819 2.293895 
1 1 1   13   10    9 f   20.044   1.2540   4.0666   0.3432   4.1596   0.6006   3.9427   0.8008   20.337   1.4766   19.750   2.0273 0.5868931 2.508000 
1 1 1   13   10   10 o   31.031   1.1757   9.8040   0.5076   10.988   0.9676   8.4971   1.0677   33.050   1.4638   29.013   1.8400 4.037096 2.351300 
1 1 1   13   10   11 o   27.333   1.1648   7.3363   0.4164   6.6787   0.6617   8.4526   1.1233   25.773   1.2838   28.893   1.9439 -3.120157 2.329583 
1 1 1   13   10   12 o   11.452   2.1158   1.3828   0.3151   1.4125   0.4727   1.3235   0.9454   11.605   2.1149   11.298   3.6652 0.3068638 4.231622 
1 1 1   13   10   13 o   32.838   1.1259   10.597   0.5011   9.1422   0.8286   12.823   1.2679   30.112   1.3758   35.565   1.7825 -5.452496 2.251722 
1 1 1   13   10   14 o   26.747   1.1707   7.4393   0.4184   8.3025   0.7340   6.2950   0.9732   28.679   1.2798   24.816   1.9608 3.862877 2.341457 
1 1 1   13   10   15 o   16.079   1.7947   2.6705   0.3538   2.5413   0.5505   2.9028   0.9898   15.806   1.7415   16.352   3.1386 -0.5460072 3.589380 
1 1 1   13   10   16 o   8.4669   2.6269   0.1986   0.4124   0.1724   0.5394   0.2836   1.7517   6.3999   2.6284   10.534   4.5491 -4.134037 5.253865 
1 1 1   13   10   17 o   12.483   3.0848   1.6040   0.6019   1.7016   0.8453   1.3624   2.0909   12.306   3.3465   12.661   5.1830 -0.3546753 6.169542 
1 1 1   13   10   18 o   8.0014   2.8914   0.6061   0.5950   0.6061   0.5950  ?   ?    8.0014   2.8914  ?   ?       ?      ? 
1 1 1   13   10   19 o   8.6996   4.1287  -1.2790   1.9408  -1.2790   1.9408  ?   ?    8.6996   4.1287  ?   ?       ?      ? 
1 1 1   13   11  -17 o   15.945   2.9626   3.1017   0.6427   2.9473   1.0288   3.3588   1.7128   15.971   3.3301   15.919   4.9008 0.5131149E-01 5.925163 
1 1 1   13   11  -16 o   10.648   2.7409   1.1182   0.5625   1.7183   1.0899   0.4782   1.1622   12.148   3.9350   9.1485   3.8166 2.999228 5.481848 
1 1 1   13   11  -15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11  -14 o   12.275   2.4693   1.5956   0.4641   2.1298   0.6506   0.2669   1.6182   14.353   2.2665   10.198   4.3878 4.155111 4.938614 
1 1 1   13   11  -13 o   36.189   1.4354   12.918   0.6289   11.900   0.9342   15.014   1.9241   34.316   1.3612   38.062   2.5275 -3.745991 2.870772 
1 1 1   13   11  -12 o   30.316   1.2176   9.7116   0.4904   11.839   0.8953   7.1347   1.0844   34.240   1.3074   26.392   2.0544 7.848143 2.435122 
1 1 1   13   11  -11 o   13.396   1.4514   1.8197   0.2687   1.7406   0.4727   1.9241   0.6228   13.090   1.8055   13.701   2.2729 -0.6106663 2.902750 
1 1 1   13   11  -10 o   36.579   1.0521   12.761   0.5088   10.088   0.8008   17.422   1.3958   31.657   1.2647   41.501   1.6817 -9.843248 2.104171 
1 1 1   13   11   -9 o   48.505   1.3234   23.319   0.8670   20.859   1.4347   27.076   2.1910   45.443   1.5786   51.566   2.1245 -6.122829 2.646751 
1 1 1   13   11   -8 o   40.287   1.1375   16.424   0.6441   17.395   1.2401   15.376   1.3402   41.553   1.4922   39.021   1.7173 2.531971 2.274981 
1 1 1   13   11   -7 o   43.946   1.2261   19.213   0.7385   17.695   1.2623   21.354   1.7795   41.929   1.5053   45.963   1.9358 -4.034210 2.452214 
1 1 1   13   11   -6 o   58.833   1.5457   34.974   1.2826   38.793   2.7026   31.525   2.4412   61.882   2.1837   55.783   2.1881 6.098896 3.091341 
1 1 1   13   11   -5 o   10.685   1.6144   1.2551   0.2455   1.8295   0.4504   0.5672   0.5394   13.477   1.6712   7.8938   2.7627 5.582745 3.228823 
1 1 1   13   11   -4 o   46.300   1.2715   21.599   0.8280   21.393   1.5571   21.832   1.7684   46.087   1.6893   46.513   1.9009 -0.4265251 2.543067 
1 1 1   13   11   -3 o   24.049   0.9283   5.7884   0.3134   6.0836   0.6840   5.5387   0.5783   24.607   1.3898   23.491   1.2310 1.116091 1.856595 
1 1 1   13   11   -2 o   44.323   1.2363   19.676   0.7651   21.037   1.7183   18.585   1.3791   45.671   1.8812   42.976   1.6045 2.694633 2.472533 
1 1 1   13   11   -1 o   11.871   1.4686   1.4620   0.2377   1.8129   0.4838   1.1233   0.4671   13.411   1.8037   10.330   2.3182 3.081242 2.937229 
1 1 1   13   11    0 f   37.668   1.1127   14.092   0.5823   12.640   1.0232   16.010   1.3513   35.463   1.4427   39.873   1.6945 -4.410130 2.225446 
1 1 1   13   11    1 o   22.132   0.9793   4.8900   0.3038   5.9669   0.6617   3.9761   0.5617   24.373   1.3576   19.892   1.4118 4.480709 1.958588 
1 1 1   13   11    2 o   9.2170   1.5134   0.8861   0.1897   0.7730   0.4727   0.9620   0.3170   8.6567   2.5562   9.7773   1.6210 -1.120561 3.026818 
1 1 1   13   11    3 o   58.068   1.4656   33.144   1.1676   27.532   1.9686   41.323   2.8694   52.245   1.8840   63.890   2.2456 -11.64558 2.931224 
1 1 1   13   11    4 o   32.229   1.0350   10.435   0.4708   11.500   0.9732   9.4369   0.9120   33.823   1.4386   30.634   1.4885 3.189430 2.070089 
1 1 1   13   11    5 o   17.183   0.9896   2.8140   0.2291   4.2708   0.5950   1.9018   0.3726   20.609   1.4436   13.757   1.3541 6.851856 1.979262 
1 1 1   13   11    6 o  102.064   2.4925  107.642   3.5946  104.946   6.9790  110.507   7.4127  100.807   3.4616  103.322   3.5872 -2.515381 4.985013 
1 1 1   13   11    7 o   13.042   1.5347   1.7797   0.2696   2.3189   0.5505   1.2623   0.5283   15.156   1.8162   10.928   2.4744 4.228480 3.069380 
1 1 1   13   11    8 o   15.470   1.2820   2.4078   0.2741   1.6961   0.5005   3.2698   0.6061   12.943   1.9334   17.998   1.6839 -5.054816 2.563909 
1 1 1   13   11    9 o   24.186   1.0952   5.9523   0.3663   7.7575   0.7674   4.3042   0.7007   27.745   1.3830   20.626   1.6985 7.118696 2.190310 
1 1 1   13   11   10 o   11.951   1.8761   1.4489   0.3021   0.9176   0.5005   2.2577   0.7618   9.3107   2.5931   14.591   2.7121 -5.280209 3.752260 
1 1 1   13   11   11 o   24.023   1.1916   5.5585   0.3856   4.1540   0.6228   7.8409   1.0121   20.266   1.5366   27.779   1.8217 -7.513479 2.383202 
1 1 1   13   11   12 o   9.3289   2.1596   0.8828   0.3214   0.9120   0.5394   0.8397   0.7952   9.2626   2.7293   9.3953   3.3477 -0.1327581 4.319289 
1 1 1   13   11   13 o   7.4555   2.1875   0.1622   0.3650   0.4393   0.5561  -0.3670   1.0621   7.3820   2.7757   7.5290   3.3817 -0.1470203 4.374962 
1 1 1   13   11   14 o   28.373   2.2624   8.8777   0.6977   9.3813   1.0176   7.7797   2.2188   30.349   1.6766   26.397   4.2028 3.951815 4.524833 
1 1 1   13   11   15 o   18.835   2.7323   3.7720   0.5418   3.4700   0.7452   4.5766   1.9852   18.357   2.0296   19.313   5.0738 -0.9552498 5.464661 
1 1 1   13   11   16 o   23.525   1.5632   5.6357   0.4707   5.1550   0.7340   6.4952   1.3124   22.411   1.6377   24.640   2.6631 -2.229368 3.126369 
1 1 1   13   11   17 o   29.650   1.7010   9.3869   0.6695   9.4925   1.1233   9.2311   1.6572   30.225   1.8583   29.076   2.8497 1.149216 3.402078 
1 1 1   13   12  -15 o   22.708   3.6978   0.0000   0.0000  ?   ?    5.9279   1.6794  ?   ?    22.708   3.6978      ?      ? 
1 1 1   13   12  -14 o   20.315   2.5890   4.6098   0.7125   6.7120   1.6850   3.0696   1.2345   24.531   3.4343   16.099   3.8751 8.432375 5.177944 
1 1 1   13   12  -13 o   23.574   1.6902   5.5194   0.5199   4.6156   0.8119   7.1291   1.4458   21.194   1.9154   25.955   2.7853 -4.761015 3.380335 
1 1 1   13   12  -12 o   25.236   2.4950   6.8545   0.6738   6.6620   0.9676   7.2959   2.2188   25.494   1.8977   24.978   4.6150 0.5156994 4.989975 
1 1 1   13   12  -11 o   47.117   1.7364   23.310   1.1308   26.542   2.1410   19.691   2.3968   50.845   2.1054   43.389   2.7619 7.455685 3.472865 
1 1 1   13   12  -10 o   40.781   1.1560   16.778   0.6571   15.865   1.1789   17.928   1.4848   39.586   1.4890   41.976   1.7686 -2.389706 2.311955 
1 1 1   13   12   -9 o   59.131   1.3816   35.528   1.1432   33.277   2.0742   38.292   2.5469   57.144   1.8149   61.119   2.0836 -3.974373 2.763176 
1 1 1   13   12   -8 o   23.111   1.0371   5.3969   0.3313   5.3774   0.5895   5.4219   0.7563   23.094   1.2762   23.128   1.6350 -0.3442574E-01 2.074116 
1 1 1   13   12   -7 o   20.454   1.1761   4.1867   0.3354   3.2253   0.6061   5.3774   0.7507   17.849   1.6979   23.059   1.6279 -5.209381 2.352224 
1 1 1   13   12   -6 o   24.000   0.9537   5.8179   0.3223   6.1782   0.6284   5.4386   0.6617   24.775   1.2682   23.225   1.4247 1.549976 1.907336 
1 1 1   13   12   -5 o   19.222   1.2439   3.8392   0.3252   2.7193   0.6617   4.9214   0.6395   16.354   2.0232   22.090   1.4475 -5.735893 2.487715 
1 1 1   13   12   -4 o   27.907   1.0492   7.8691   0.4129   8.5916   0.8286   7.1513   0.8230   29.196   1.4190   26.617   1.5460 2.578903 2.098494 
1 1 1   13   12   -3 o   47.446   1.2315   22.634   0.8220   20.509   1.5237   25.124   1.7851   45.055   1.6909   49.837   1.7909 -4.781864 2.463048 
1 1 1   13   12   -2 o   10.109   1.6116   1.0435   0.2232   1.5515   0.5338   0.6784   0.3837   12.161   2.2791   8.0579   2.2791 4.103169 3.223124 
1 1 1   13   12   -1 o   41.021   1.0960   16.821   0.6303   18.902   1.4014   15.120   1.1455   43.293   1.6184   38.748   1.4782 4.545044 2.191904 
1 1 1   13   12    0 o   58.984   1.4712   34.548   1.1992   41.685   2.8639   29.406   2.0631   64.055   2.2355   53.913   1.9133 10.14153 2.942492 
1 1 1   13   12    1 o   28.214   0.9959   8.0846   0.3920   6.6397   0.7897   9.5092   0.7785   25.670   1.5381   30.757   1.2656 -5.087688 1.991847 
1 1 1   13   12    2 o   76.990   1.9630   60.845   2.1346   62.227   4.1874   59.407   4.3542   77.944   2.6861   76.035   2.8633 1.908791 3.926020 
1 1 1   13   12    3 o   17.689   1.1649   3.3263   0.2702   2.1131   0.5728   4.4098   0.5116   14.435   1.9840   20.943   1.2214 -6.508716 2.329860 
1 1 1   13   12    4 o   59.407   1.5635   35.583   1.2893   32.570   2.2689   39.549   2.9862   56.626   2.0034   62.188   2.4010 -5.562187 3.127006 
1 1 1   13   12    5 o   24.522   0.9616   6.0253   0.3318   6.9011   0.7174   5.2718   0.6173   26.170   1.3706   22.875   1.3492 3.294296 1.923242 
1 1 1   13   12    6 o   26.598   1.0104   7.1799   0.3763   7.9299   0.7285   6.3784   0.7785   28.064   1.2979   25.133   1.5488 2.930962 2.020739 
1 1 1   13   12    7 o   67.696   1.6481   46.604   1.5656   42.830   2.8639   51.155   3.4533   64.770   2.2108   70.623   2.4449 -5.853699 3.296247 
1 1 1   13   12    8 o   25.522   1.0280   6.4423   0.3634   5.3051   0.6284   8.0022   0.8619   22.923   1.3706   28.120   1.5326 -5.196980 2.056066 
1 1 1   13   12    9 o   28.078   1.0038   7.6310   0.3827   5.7111   0.6284   10.621   0.9787   23.778   1.3213   32.377   1.5114 -8.599184 2.007584 
1 1 1   13   12   10 o   49.698   1.4535   24.694   0.9190   23.072   1.4292   27.616   2.5747   47.735   1.4970   51.660   2.4920 -3.925198 2.907016 
1 1 1   13   12   11 o   12.449   2.2589   1.5078   0.3601   0.9287   0.5338   2.7082   1.1066   9.3227   2.7050   15.575   3.6184 -6.252717 4.517764 
1 1 1   13   12   12 o   14.112   2.2086   2.2568   0.4094   2.6025   0.6617   1.6961   1.0733   15.895   2.0816   12.329   3.8959 3.565420 4.417177 
1 1 1   13   12   13 o   18.475   2.6109   3.8434   0.6699   5.4886   1.4347   2.4023   1.2568   22.588   3.1759   14.363   4.1449 8.225268 5.221753 
1 1 1   13   12   14 o   15.397   2.8432   2.8777   0.6365   3.3699   1.1511   2.2689   1.4236   17.142   3.4787   13.651   4.4982 3.490742 5.686388 
1 1 1   13   12   15 o   8.4549   2.6773   0.0188   0.5696  -0.1057   0.8619   0.2614   1.6794   7.0048   3.1016   9.9050   4.3648 -2.900221 5.354609 
1 1 1   13   13    0 o   78.916   2.4016   63.879   2.6686   68.633   5.7389   59.747   4.9881   81.569   3.5178   76.264   3.2703 5.305206 4.803124 
1 1 1   13   13    1 o   20.225   1.3537   4.6095   0.3253   2.6970   0.7952   5.9335   0.5505   16.172   2.4586   24.278   1.1338 -8.106159 2.707420 
1 1 1   13   13    2 o   18.347   1.1588   3.4233   0.2767   3.3755   0.7174   3.4533   0.4504   18.184   1.9726   18.510   1.2168 -0.3262024 2.317638 
1 1 1   13   13    3 o   7.3957   1.7055   0.5359   0.1952   0.5394   0.5227   0.5338   0.3114   7.6512   2.7154   7.1402   2.0641 0.5110965 3.410914 
1 1 1   13   13    4 o   26.676   0.9757   7.1676   0.3617   5.2829   0.6673   9.3980   0.7897   22.844   1.4606   30.509   1.2941 -7.664671 1.951436 
1 1 1   13   13    5 o   7.5492   2.1017   0.3343   0.3389   0.6006   0.6562   0.0500   0.7007   8.2644   3.0314   6.8340   2.9120 1.430433 4.203485 
1 1 1   13   13    6 o   20.168   1.0890   4.1198   0.3097   3.6646   0.6006   4.6044   0.6395   19.011   1.5796   21.324   1.4995 -2.313219 2.177949 
1 1 1   13   13    7 o   25.970   1.1742   6.7395   0.4248   5.5109   0.7507   8.3414   0.9787   23.301   1.6109   28.640   1.7087 -5.339489 2.348331 
1 1 1   13   13    8 o   47.522   1.6501   22.706   1.0790   18.223   1.8295   29.150   2.6303   42.068   2.1745   52.975   2.4826 -10.90690 3.300252 
1 1 1   13   13    9 o   20.544   1.7460   4.4148   0.5040   4.6990   0.9732   4.1095   1.0455   21.293   2.2852   19.796   2.6406 1.496563 3.492096 
1 1 1   13   13   10 f   9.9104   2.2829   1.0271   0.3614   0.9342   0.8953   1.0899   0.6061   9.8126   3.5466   10.008   2.8754 -0.1956329 4.565784 
1 1 1   13   13   11 o   10.574   2.7269   1.1748   0.5307   1.2290   1.0343   1.1177   1.0899   10.688   3.8171   10.460   3.8952 0.2275820 5.453700 
1 1 1   13   13   12 o   12.963   2.8255   1.9143   0.6285   2.6915   1.0566   0.7730   1.5515   15.305   3.5225   10.621   4.4189 4.684159 5.651081 
1 1 1   13   13   13 o   14.611   2.8120   2.6060   0.6008   3.2365   1.2846   2.0520   1.1289   16.264   3.9768   12.958   3.9766 3.305673 5.623908 
1 1 1   14    0  -26 f   12.322   5.6824   2.5024   1.5293   2.5024   1.5293   2.5024   1.5293   12.322   5.6824   12.322   5.6824 -0.000000 0.000000 
1 1 1   14    0  -25 o   7.3521   4.6013   0.5227   1.3569   0.5227   1.3569   0.5227   1.3569   7.3521   4.6013   7.3521   4.6013 -0.000000 0.000000 
1 1 1   14    0  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0  -23 o   6.8111   3.9349   0.6395   0.8508   0.6395   0.8508   0.6395   0.8508   6.8111   3.9349   6.8111   3.9349 -0.000000 0.000000 
1 1 1   14    0  -22 o   29.496   1.6222   8.8252   0.9509   8.8252   0.9509   8.8252   0.9509   29.496   1.6222   29.496   1.6222 -0.000000 0.000000 
1 1 1   14    0  -21 o   58.849   2.1751   35.000   2.5525   35.000   2.5525   35.000   2.5525   58.849   2.1751   58.849   2.1751 -0.000000 0.000000 
1 1 1   14    0  -20 o   34.032   1.7168   11.711   1.1622   11.711   1.1622   11.711   1.1622   34.032   1.7168   34.032   1.7168 -0.000000 0.000000 
1 1 1   14    0  -19 o   79.501   3.0384   64.045   4.8158   64.045   4.8158   64.045   4.8158   79.501   3.0384   79.501   3.0384 -0.000000 0.000000 
1 1 1   14    0  -18 o   62.095   2.7429   39.038   3.3922   39.038   3.3922   39.038   3.3922   62.095   2.7429   62.095   2.7429 -0.000000 0.000000 
1 1 1   14    0  -17 o   40.107   1.9369   16.238   1.5459   16.238   1.5459   16.238   1.5459   40.107   1.9369   40.107   1.9369 -0.000000 0.000000 
1 1 1   14    0  -16 o   69.444   3.1449   48.780   4.3486   48.780   4.3486   48.780   4.3486   69.444   3.1449   69.444   3.1449 -0.000000 0.000000 
1 1 1   14    0  -15 o   69.028   2.9806   48.108   4.0984   48.108   4.0984   48.108   4.0984   69.028   2.9806   69.028   2.9806 -0.000000 0.000000 
1 1 1   14    0  -14 o   64.156   2.7850   41.512   3.5590   41.512   3.5590   41.512   3.5590   64.156   2.7850   64.156   2.7850 -0.000000 0.000000 
1 1 1   14    0  -13 o   57.609   2.5690   33.460   2.9473   33.460   2.9473   33.460   2.9473   57.609   2.5690   57.609   2.5690 -0.000000 0.000000 
1 1 1   14    0  -12 o  185.573   7.8546  351.628   29.039  351.628   29.039  351.628   29.039  185.573   7.8546  185.573   7.8546 -0.000000 0.000000 
1 1 1   14    0  -11 o   29.314   1.6036   8.6750   0.9342   8.6750   0.9342   8.6750   0.9342   29.314   1.6036   29.314   1.6036 -0.000000 0.000000 
1 1 1   14    0  -10 o   76.941   3.3565   59.674   5.1439   59.674   5.1439   59.674   5.1439   76.941   3.3565   76.941   3.3565 -0.000000 0.000000 
1 1 1   14    0   -9 o   25.842   1.4733   6.7454   0.7563   6.7454   0.7563   6.7454   0.7563   25.842   1.4733   25.842   1.4733 -0.000000 0.000000 
1 1 1   14    0   -8 o  182.501   7.6513  337.409   27.821  337.409   27.821  337.409   27.821  182.501   7.6513  182.501   7.6513 -0.000000 0.000000 
1 1 1   14    0   -7 o  258.468   10.886  681.730   56.060  681.730   56.060  681.730   56.060  258.468   10.886  258.468   10.886 -0.000000 0.000000 
1 1 1   14    0   -6 o   20.011   1.3462   4.0595   0.5338   4.0595   0.5338   4.0595   0.5338   20.011   1.3462   20.011   1.3462 -0.000000 0.000000 
1 1 1   14    0   -5 o  128.964   5.3931  167.584   13.858  167.584   13.858  167.584   13.858  128.964   5.3931  128.964   5.3931 -0.000000 0.000000 
1 1 1   14    0   -4 o  134.488   5.5990  182.220   15.003  182.220   15.003  182.220   15.003  134.488   5.5990  134.488   5.5990 -0.000000 0.000000 
1 1 1   14    0   -3 o   50.774   2.4102   25.964   2.4357   25.964   2.4357   25.964   2.4357   50.774   2.4102   50.774   2.4102 -0.000000 0.000000 
1 1 1   14    0   -2 o   88.403   4.0759   78.737   7.1736   78.737   7.1736   78.737   7.1736   88.403   4.0759   88.403   4.0759 -0.000000 0.000000 
1 1 1   14    0   -1 o   23.297   1.4192   5.4886   0.6562   5.4886   0.6562   5.4886   0.6562   23.297   1.4192   23.297   1.4192 -0.000000 0.000000 
1 1 1   14    0    0 o  242.316   10.093  594.323   48.730  594.323   48.730  594.323   48.730  242.316   10.093  242.316   10.093 -0.000000 0.000000 
1 1 1   14    0    1 o  154.279   6.4183  239.926   19.730  239.926   19.730  239.926   19.730  154.279   6.4183  154.279   6.4183 -0.000000 0.000000 
1 1 1   14    0    2 o  208.706   8.6881  440.102   36.129  440.102   36.129  440.102   36.129  208.706   8.6881  208.706   8.6881 -0.000000 0.000000 
1 1 1   14    0    3 o  186.062   7.7475  349.437   28.722  349.437   28.722  349.437   28.722  186.062   7.7475  186.062   7.7475 -0.000000 0.000000 
1 1 1   14    0    4 o   39.353   1.8028   15.587   1.4125   15.587   1.4125   15.587   1.4125   39.353   1.8028   39.353   1.8028 -0.000000 0.000000 
1 1 1   14    0    5 o   58.253   2.5353   34.144   2.9417   34.144   2.9417   34.144   2.9417   58.253   2.5353   58.253   2.5353 -0.000000 0.000000 
1 1 1   14    0    6 o  103.668   4.3535  108.249   8.9920  108.249   8.9920  108.249   8.9920  103.668   4.3535  103.668   4.3535 -0.000000 0.000000 
1 1 1   14    0    7 o  105.052   4.4158  111.218   9.2422  111.218   9.2422  111.218   9.2422  105.052   4.4158  105.052   4.4158 -0.000000 0.000000 
1 1 1   14    0    8 o  208.084   9.5815  441.009   39.694  441.009   39.694  441.009   39.694  208.084   9.5815  208.084   9.5815 -0.000000 0.000000 
1 1 1   14    0    9 o   76.134   3.5406   58.456   5.3663   58.456   5.3663   58.456   5.3663   76.134   3.5406   76.134   3.5406 -0.000000 0.000000 
1 1 1   14    0   10 o   13.273   1.7894   1.8573   0.4616   1.8573   0.4616   1.8573   0.4616   13.273   1.7894   13.273   1.7894 -0.000000 0.000000 
1 1 1   14    0   11 o   21.319   1.5690   4.6211   0.6617   4.6211   0.6617   4.6211   0.6617   21.319   1.5690   21.319   1.5690 -0.000000 0.000000 
1 1 1   14    0   12 o  123.844   5.7198  155.628   14.102  155.628   14.102  155.628   14.102  123.844   5.7198  123.844   5.7198 -0.000000 0.000000 
1 1 1   14    0   13 o   27.481   1.6514   7.6407   0.9009   7.6407   0.9009   7.6407   0.9009   27.481   1.6514   27.481   1.6514 -0.000000 0.000000 
1 1 1   14    0   14 o   10.340   4.1107   1.4848   0.8175   1.4848   0.8175   1.4848   0.8175   10.340   4.1107   10.340   4.1107 -0.000000 0.000000 
1 1 1   14    0   15 o   17.564   2.0414   3.2142   0.7007   3.2142   0.7007   3.2142   0.7007   17.564   2.0414   17.564   2.0414 -0.000000 0.000000 
1 1 1   14    0   16 o   55.143   2.5377   30.707   2.7860   30.707   2.7860   30.707   2.7860   55.143   2.5377   55.143   2.5377 -0.000000 0.000000 
1 1 1   14    0   17 o   22.026   1.8165   4.9603   0.7897   4.9603   0.7897   4.9603   0.7897   22.026   1.8165   22.026   1.8165 -0.000000 0.000000 
1 1 1   14    0   18 o   54.475   2.4349   30.007   2.6414   30.007   2.6414   30.007   2.6414   54.475   2.4349   54.475   2.4349 -0.000000 0.000000 
1 1 1   14    0   19 o   15.811   2.0229   2.6303   0.6228   2.6303   0.6228   2.6303   0.6228   15.811   2.0229   15.811   2.0229 -0.000000 0.000000 
1 1 1   14    0   20 o   44.089   2.0528   19.663   1.8017   19.663   1.8017   19.663   1.8017   44.089   2.0528   44.089   2.0528 -0.000000 0.000000 
1 1 1   14    0   21 o   85.386   2.9318   74.033   4.9937   74.033   4.9937   74.033   4.9937   85.386   2.9318   85.386   2.9318 -0.000000 0.000000 
1 1 1   14    0   22 o   15.698   2.2230   2.5691   0.6784   2.5691   0.6784   2.5691   0.6784   15.698   2.2230   15.698   2.2230 -0.000000 0.000000 
1 1 1   14    0   23 o   10.345   4.2252   1.5459   0.8564   1.5459   0.8564   1.5459   0.8564   10.345   4.2252   10.345   4.2252 -0.000000 0.000000 
1 1 1   14    0   24 o   7.1796   3.7566   0.7897   0.7007   0.7897   0.7007   0.7897   0.7007   7.1796   3.7566   7.1796   3.7566 -0.000000 0.000000 
1 1 1   14    0   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   26 o   16.334   2.7667   2.9417   0.8341   2.9417   0.8341   2.9417   0.8341   16.334   2.7667   16.334   2.7667 -0.000000 0.000000 
1 1 1   14    1  -26 f   10.185   3.1123   0.6184   0.7894   0.6117   1.3179   0.6284   1.9686   9.5878   4.0354   10.783   4.7393 -1.195041 6.224559 
1 1 1   14    1  -25 o   28.621   2.7104   0.0000   0.0000  ?   ?    8.8029   1.5515  ?   ?    28.621   2.7104      ?      ? 
1 1 1   14    1  -24 o   14.090   2.7930   2.2609   0.6085   1.4125   1.2512   3.0641   1.1845   11.703   4.1963   16.477   3.6871 -4.774898 5.586028 
1 1 1   14    1  -23 o   12.606   2.2312   1.7394   0.3916   1.7851   0.6896   1.6794   0.9064   12.858   2.7608   12.353   3.5058 0.5053654 4.462368 
1 1 1   14    1  -22 o   27.267   1.1648   7.5738   0.4444   6.6620   0.9176   8.4304   0.8619   25.635   1.7896   28.898   1.4914 -3.262205 2.329576 
1 1 1   14    1  -21 o   45.526   1.3840   20.987   0.8905   21.854   1.8295   20.164   1.7350   46.438   1.9699   44.614   1.9445 1.824677 2.767913 
1 1 1   14    1  -20 o   60.567   1.6961   37.230   1.4521   36.602   2.8416   37.887   2.9695   60.057   2.3658   61.077   2.4310 -1.019909 3.392132 
1 1 1   14    1  -19 o   43.809   1.3492   19.243   0.8307   17.267   1.5293   21.593   1.8184   41.375   1.8481   46.243   1.9662 -4.867912 2.698359 
1 1 1   14    1  -18 o   52.049   1.5256   27.294   1.1211   28.844   2.3467   25.875   2.1465   53.454   2.1951   50.644   2.1192 2.810127 3.051118 
1 1 1   14    1  -17 o   84.625   2.5437   71.821   2.9781   85.977   7.0735   61.526   5.1439   91.546   3.8633   77.703   3.3099 13.84270 5.087341 
1 1 1   14    1  -16 o   15.003   1.6238   2.3359   0.3226   1.4514   0.6061   3.3421   0.6896   11.766   2.6410   18.241   1.8901 -6.475453 3.247673 
1 1 1   14    1  -15 o   74.722   2.2644   56.488   2.3866   57.216   4.6044   55.704   4.9548   75.259   3.0591   74.185   3.3395 1.073212 4.528793 
1 1 1   14    1  -14 o   12.796   1.4772   1.7434   0.2610   3.6646   0.6006   0.2669   0.4616   19.123   1.5703   6.4683   2.5026 12.65465 2.954473 
1 1 1   14    1  -13 o   63.755   1.9500   40.799   1.7534   42.869   3.7091   38.943   3.3254   65.274   2.8412   62.235   2.6717 3.038635 3.900031 
1 1 1   14    1  -12 o   44.133   1.4175   19.419   0.8790   21.337   1.9241   17.806   1.6182   46.123   2.0858   42.143   1.9199 3.979309 2.834913 
1 1 1   14    1  -11 o  154.906   4.6404  245.142   10.157  252.627   20.948  238.096   19.719  157.146   6.6651  152.665   6.4583 4.481445 9.280800 
1 1 1   14    1  -10 o   65.448   2.0232   41.948   1.8223   51.605   4.4265   35.189   3.0974   71.673   3.0880   59.224   2.6150 12.44935 4.046484 
1 1 1   14    1   -9 o   75.551   2.2781   57.302   2.4321   59.012   5.0159   55.693   4.7212   76.639   3.2724   74.463   3.1702 2.176216 4.556196 
1 1 1   14    1   -8 o  157.734   4.7005  249.271   10.314  289.485   23.895  218.733   18.145  168.596   7.0866  146.871   6.1773 21.72443 9.400955 
1 1 1   14    1   -7 o   37.174   1.2232   13.299   0.6180   17.595   1.5737   10.521   1.0176   41.924   1.8769   32.425   1.5692 9.499561 2.446476 
1 1 1   14    1   -6 o   86.005   2.5686   72.515   3.0407   87.979   7.3682   61.648   5.1772   93.606   3.9358   78.404   3.3016 15.20219 5.137238 
1 1 1   14    1   -5 o   80.693   2.3992   64.246   2.6877   75.595   6.2894   55.776   4.6934   86.798   3.6230   74.588   3.1462 12.21016 4.798448 
1 1 1   14    1   -4 o   92.493   2.9980   84.789   3.8625   97.789   8.8919   74.805   6.8288   98.654   4.5066   86.332   3.9550 12.32162 5.995956 
1 1 1   14    1   -3 o   56.449   2.0260   30.801   1.5336   26.225   2.4857   38.170   4.0039   51.180   2.4284   61.717   3.2437 -10.53654 4.052027 
1 1 1   14    1   -2 o  165.858   5.3725  272.520   12.316  325.230   29.351  234.409   21.220  179.270   8.1861  152.445   6.9600 26.82483 10.74498 
1 1 1   14    1   -1 o  139.420   4.4968  191.625   8.6516  164.092   14.837  230.139   20.753  127.736   5.8075  151.104   6.8672 -23.36838 8.993652 
1 1 1   14    1    0 o  140.659   4.7939  199.554   9.5217  208.273   18.818  190.623   19.274  143.809   6.5428  137.509   7.0083 6.299713 9.587729 
1 1 1   14    1    1 f   85.954   2.6591   73.627   3.2155   83.603   6.9734   65.091   5.9669   91.323   3.8180   80.586   3.7022 10.73681 5.318204 
1 1 1   14    1    2 o  259.231   7.6808  684.166   28.059  730.032   59.913  643.765   52.773  267.203   11.211  251.259   10.502 15.94481 15.36156 
1 1 1   14    1    3 o  206.184   6.0829  429.479   17.644  397.989   32.754  466.250   38.248  198.144   8.2651  214.223   8.9271 -16.07909 12.16578 
1 1 1   14    1    4 f   52.085   1.5929   26.792   1.1555   31.074   2.6637   23.512   2.0409   55.707   2.3908   48.464   2.1056 7.243572 3.185790 
1 1 1   14    1    5 f   57.058   1.7386   32.432   1.3940   35.401   3.0474   29.929   2.5691   59.448   2.5631   54.668   2.3498 4.779797 3.477170 
1 1 1   14    1    6 o  191.260   5.9469  372.483   16.018  369.445   30.368  375.874   33.899  190.616   7.9658  191.904   8.8324 -1.288162 11.89388 
1 1 1   14    1    7 o   78.667   2.4741   61.739   2.7188   58.145   4.9047   66.208   6.1003   76.136   3.2210   81.199   3.7564 -5.063026 4.948298 
1 1 1   14    1    8 o   60.341   2.0039   36.367   1.7028   33.571   3.1808   39.588   3.6646   57.861   2.7487   62.821   2.9167 -4.960594 4.007838 
1 1 1   14    1    9 o   13.017   1.3157   1.8352   0.2107   3.2976   0.4671   0.6339   0.3837   18.153   1.2866   7.8814   2.2954 10.27137 2.631404 
1 1 1   14    1   10 o   35.294   1.3131   11.458   0.6032   8.0800   0.9231   17.828   1.7406   28.407   1.6248   42.180   2.0632 -13.77312 2.626186 
1 1 1   14    1   11 o   98.992   3.2205   99.045   4.5085   98.734   8.9920   99.357   9.0421   98.837   4.5489   99.146   4.5600 -0.3086853 6.440950 
1 1 1   14    1   12 o   50.178   1.7268   24.732   1.1973   20.803   2.0575   30.201   2.8639   45.530   2.2595   54.826   2.6118 -9.295952 3.453537 
1 1 1   14    1   13 o   95.661   3.1700   93.040   4.2722  104.295   8.6973   82.174   8.3970  101.416   4.2879   89.905   4.6699 11.51125 6.339901 
1 1 1   14    1   14 o   84.109   2.9819   70.113   3.4091   61.559   5.6833   82.936   8.5193   78.014   3.6425   90.204   4.7223 -12.19003 5.963846 
1 1 1   14    1   15 o   62.516   2.0889   39.478   1.8434   40.205   3.5868   38.710   3.7925   63.131   2.8408   61.901   3.0634 1.229500 4.177835 
1 1 1   14    1   16 o   43.566   1.5170   18.933   0.9196   17.634   1.6349   20.603   2.1020   41.893   1.9513   45.239   2.3232 -3.345772 3.033959 
1 1 1   14    1   17 o   19.066   1.3843   3.6443   0.3635   5.0493   0.8063   2.4913   0.6617   22.408   1.7992   15.724   2.1043 6.684301 2.768645 
1 1 1   14    1   18 o   78.932   2.2835   63.180   2.5141   59.468   4.5155   67.843   5.6721   76.463   2.9527   81.401   3.4841 -4.937996 4.566977 
1 1 1   14    1   19 o   36.496   1.2583   13.379   0.6447   12.768   1.1900   14.102   1.4069   35.607   1.6711   37.386   1.8816 -1.779598 2.516538 
1 1 1   14    1   20 o   50.953   1.3618   26.175   0.9792   25.135   1.8685   27.321   2.0575   49.905   1.8720   52.001   1.9784 -2.096443 2.723687 
1 1 1   14    1   21 f   10.874   2.0331   1.2538   0.3223   0.9342   0.6284   1.5904   0.6617   9.5313   2.9754   12.217   2.7715 -2.685360 4.066227 
1 1 1   14    1   22 o   26.871   1.2714   7.0144   0.4648   9.8539   1.1789   5.1661   0.7674   31.153   1.8921   22.590   1.6986 8.563059 2.542710 
1 1 1   14    1   23 o   8.7373   2.1420   0.5880   0.3694  -0.1946   0.8453   1.1956   0.6562   6.9526   3.0759   10.522   2.9818 -3.569367 4.283969 
1 1 1   14    1   24 o   11.848   2.6862   1.5081   0.5047   1.9908   1.1567   1.1344   0.8953   13.247   4.0173   10.448   3.5672 2.799015 5.372475 
1 1 1   14    1   25 o   10.195   2.5223   1.0059   0.4879   0.2558   0.9898   1.7350   0.9620   8.1928   3.4750   12.197   3.6567 -4.004004 5.044555 
1 1 1   14    1   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2  -25 o   17.443   2.9578   3.6237   0.6993   4.2152   1.6961   3.2087   1.1900   18.327   4.6244   16.559   3.6890 1.767921 5.915565 
1 1 1   14    2  -24 o   12.693   3.2602   1.7155   0.7614   1.2846   1.4514   2.1910   1.6015   11.599   4.4492   13.787   4.7666 -2.188321 6.520398 
1 1 1   14    2  -23 o   20.031   2.0899   4.5531   0.4996   5.4386   0.8341   3.2309   1.2456   23.093   1.8060   16.969   3.7694 6.123638 4.179702 
1 1 1   14    2  -22 o   9.1821   2.2088   0.8387   0.3447   0.9454   0.6784   0.7285   0.7007   9.5515   3.1052   8.8127   3.1422 0.7388277 4.417695 
1 1 1   14    2  -21 o   9.1584   1.6373   0.5738   0.2748   2.0131   0.6673  -0.4338   0.4671   13.810   2.5085   4.5063   2.1048 9.304150 3.274525 
1 1 1   14    2  -20 o   49.117   1.4568   24.389   1.0093   23.400   1.9185   25.486   2.1298   48.089   1.9948   50.146   2.1236 -2.057686 2.913572 
1 1 1   14    2  -19 o   20.203   1.3340   4.1005   0.3793   3.5367   0.7118   4.7435   0.8119   18.721   1.9010   21.684   1.8721 -2.962788 2.668084 
1 1 1   14    2  -18 o   41.143   1.2993   17.007   0.7526   16.066   1.4069   18.090   1.6182   39.936   1.7615   42.350   1.9105 -2.414188 2.598617 
1 1 1   14    2  -17 f   31.021   1.1808   9.6231   0.5150   8.8252   0.9509   10.566   1.1233   29.633   1.6045   32.410   1.7330 -2.777271 2.361692 
1 1 1   14    2  -16 o   16.322   1.4535   2.7106   0.3307   3.1252   0.6451   2.2744   0.6784   17.628   1.8296   15.016   2.2590 2.612092 2.907016 
1 1 1   14    2  -15 o   42.732   1.4692   17.990   0.8690   15.259   1.5014   21.743   2.0631   38.975   1.9262   46.490   2.2189 -7.515144 2.938304 
1 1 1   14    2  -14 o   30.140   1.1944   8.6966   0.4818   6.9956   0.7730   11.511   1.2790   26.418   1.4629   33.862   1.8886 -7.443787 2.388888 
1 1 1   14    2  -13 o   51.436   1.6360   26.214   1.1710   23.050   2.0631   30.368   2.7082   47.912   2.1530   54.959   2.4638 -7.047428 3.271971 
1 1 1   14    2  -12 o   69.971   2.2372   49.199   2.1973   47.551   4.0650   51.138   4.7824   68.732   2.9572   71.210   3.3580 -2.477829 4.474447 
1 1 1   14    2  -11 o  111.505   3.3448  126.441   5.2743  127.784   10.621  125.115   10.477  112.090   4.7379  110.919   4.7227 1.170937 6.689651 
1 1 1   14    2  -10 o  162.392   5.1139  271.321   11.720  268.148   24.234  274.292   22.694  161.294   7.5125  163.489   6.9406 -2.194717 10.22785 
1 1 1   14    2   -9 o  239.542   7.3416  602.758   24.777  644.855   53.001  565.801   46.528  246.955   10.731  232.129   10.022 14.82629 14.68312 
1 1 1   14    2   -8 o  150.463   4.7415  228.234   9.8685  207.656   17.189  255.975   23.172  142.903   6.0142  158.024   7.3319 -15.12122 9.482988 
1 1 1   14    2   -7 o   47.082   1.5646   21.892   1.0177   19.725   1.7628   24.852   2.4079   44.375   1.9863   49.789   2.4181 -5.414276 3.129281 
1 1 1   14    2   -6 o  119.288   3.7016  143.810   6.2316  145.713   12.078  141.781   12.874  120.151   5.0263  118.426   5.4353 1.724945 7.403118 
1 1 1   14    2   -5 o  178.893   5.8275  325.376   14.663  353.663   31.836  301.224   27.182  185.918   8.5619  171.868   7.9078 14.05000 11.65500 
1 1 1   14    2   -4 o   90.023   2.9231   81.398   3.7197   79.471   7.2737   83.414   7.6129   88.938   4.0892   91.108   4.1780 -2.170113 5.846104 
1 1 1   14    2   -3 o   63.319   2.0745   40.048   1.8505   37.447   3.4700   43.019   3.9649   61.129   2.8383   65.509   3.0262 -4.380642 4.148977 
1 1 1   14    2   -2 o   37.317   1.3069   13.635   0.6726   16.471   1.6182   11.617   1.1511   40.564   1.9947   34.071   1.6893 6.493221 2.613895 
1 1 1   14    2   -1 o   45.792   1.5366   20.960   0.9934   22.099   2.0798   19.919   1.9018   46.979   2.2135   44.604   2.1319 2.375126 3.073200 
1 1 1   14    2    0 o   85.460   2.7594   73.313   3.3345   74.616   6.7676   72.047   6.5730   86.207   3.9252   84.714   3.8795 1.493172 5.518895 
1 1 1   14    2    1 o   81.545   2.8227   66.847   3.2501   70.240   6.4451   63.394   6.5563   83.647   3.8526   79.443   4.1264 4.203178 5.645319 
1 1 1   14    2    2 o  161.953   5.0645  259.075   11.149  309.643   27.927  225.473   18.557  174.504   8.0018  149.402   6.2104 25.10193 10.12905 
1 1 1   14    2    3 o   88.043   2.7304   77.826   3.3971   82.435   6.8900   73.343   6.7009   90.620   3.8016   85.466   3.9202 5.153748 5.460796 
1 1 1   14    2    4 o   87.064   2.5809   75.477   3.1493   68.182   5.7166   84.426   7.0123   82.433   3.4674   91.695   3.8237 -9.261826 5.161759 
1 1 1   14    2    5 o   45.727   1.4892   20.867   0.9601   23.111   2.0409   18.874   1.8129   48.040   2.1241   43.414   2.0879 4.625809 2.978446 
1 1 1   14    2    6 o   84.101   2.6296   70.831   3.0995   67.810   5.6833   74.455   6.8177   82.165   3.4584   86.038   3.9620 -3.872688 5.259145 
1 1 1   14    2    7 o   32.641   1.2079   9.7101   0.5125   16.405   1.4792   6.1615   0.7841   40.474   1.8274   24.809   1.5802 15.66466 2.415873 
1 1 1   14    2    8 o  114.088   3.4966  127.841   5.3389  112.464   8.6806  152.408   13.869  105.634   4.1088  122.542   5.6588 -16.90813 6.993189 
1 1 1   14    2    9 o   41.448   1.3320   16.687   0.7594   22.566   1.8462   12.579   1.2901   47.459   1.9451   35.437   1.8203 12.02184 2.663977 
1 1 1   14    2   10 o   78.738   2.4529   62.441   2.7287   64.484   5.3997   60.353   5.5164   80.055   3.3725   77.420   3.5627 2.634773 4.905722 
1 1 1   14    2   11 o   25.840   1.1064   5.6447   0.3414   12.996   1.1289   2.4579   0.4894   36.016   1.5672   15.663   1.5621 20.35293 2.212749 
1 1 1   14    2   12 o   38.093   1.2837   14.500   0.6814   14.091   1.2290   15.009   1.5293   37.501   1.6386   38.685   1.9766 -1.183937 2.567448 
1 1 1   14    2   13 o   45.952   1.6786   19.721   0.9793   15.854   1.4736   27.382   2.9195   39.757   1.8533   52.146   2.7993 -12.38980 3.357227 
1 1 1   14    2   14 o   18.726   1.2874   3.5029   0.3390   2.9751   0.6339   4.1095   0.7285   17.217   1.8411   20.236   1.7999 -3.019571 2.574752 
1 1 1   14    2   15 o   22.895   1.1991   5.3044   0.3821   5.7722   0.7174   4.7713   0.8175   23.993   1.4950   21.796   1.8752 2.196306 2.398186 
1 1 1   14    2   16 o   29.382   1.2836   8.3889   0.5169   6.4674   0.8675   11.222   1.2790   25.368   1.7098   33.395   1.9150 -8.027164 2.567227 
1 1 1   14    2   17 o   52.924   1.7321   28.485   1.2807   30.235   2.4079   26.498   2.7360   54.728   2.1999   51.119   2.6761 3.608418 3.464202 
1 1 1   14    2   18 f   10.420   2.0513   1.0642   0.3692   1.8184   0.6228  -0.0334   0.9064   13.187   2.4532   7.6543   3.2884 5.532262 4.102640 
1 1 1   14    2   19 o   24.728   1.4293   6.1337   0.4965   6.9511   1.0899   5.4497   0.9120   26.223   2.0782   23.232   1.9628 2.990669 2.858573 
1 1 1   14    2   20 o   22.267   1.3700   4.8933   0.4141   3.0696   0.7118   7.4294   0.9898   17.412   2.0440   27.122   1.8248 -9.710272 2.740035 
1 1 1   14    2   21 o   17.148   1.4388   2.9978   0.3470   3.1419   0.6673   2.8416   0.7229   17.597   1.8961   16.699   2.1646 0.8985443 2.877620 
1 1 1   14    2   22 o   15.890   2.3301   2.5774   0.4699   1.8963   0.7285   3.8148   1.3235   13.232   2.8347   18.548   3.6988 -5.315532 4.660133 
1 1 1   14    2   23 o   14.099   1.7803   2.1225   0.3418   1.7294   0.7007   2.4969   0.6673   12.613   2.8453   15.586   2.1408 -2.973207 3.560678 
1 1 1   14    2   24 o   18.471   2.1008   3.7079   0.5190   3.4700   1.1678   3.8982   0.9342   17.621   3.4362   19.321   2.4177 -1.699839 4.201530 
1 1 1   14    2   25 o   13.816   3.7629   2.2577   1.0677   2.2577   1.0677  ?   ?    13.816   3.7629  ?   ?       ?      ? 
1 1 1   14    3  -25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3  -24 o   16.409   3.6500   3.4704   1.0187   2.0965   2.5636   4.3764   1.6905   13.929   5.7268   18.889   4.5272 -4.960004 7.300072 
1 1 1   14    3  -23 f   10.592   2.6293   1.1476   0.4874   1.1789   0.9176   1.1122   1.0399   10.601   3.6112   10.584   3.8226 0.1706028E-01 5.258622 
1 1 1   14    3  -22 o   28.677   1.3014   8.2518   0.5104   7.5239   0.8675   9.2923   1.2401   27.233   1.5928   30.120   2.0586 -2.887478 2.602785 
1 1 1   14    3  -21 f   12.730   1.9672   1.8240   0.3859   2.9918   0.7062   0.4171   0.8508   17.106   2.0644   8.3543   3.3494 8.751221 3.934476 
1 1 1   14    3  -20 o   39.870   1.3066   16.105   0.7362   16.844   1.5181   15.409   1.4292   40.753   1.8626   38.988   1.8328 1.765568 2.613151 
1 1 1   14    3  -19 o   11.312   2.0066   1.3433   0.3266   1.8629   0.7007   0.8897   0.6117   13.274   2.7328   9.3500   2.9390 3.924036 4.013278 
1 1 1   14    3  -18 o   31.646   1.2107   10.100   0.5408   10.788   1.0788   9.4091   1.0844   32.736   1.6477   30.556   1.7744 2.180109 2.421474 
1 1 1   14    3  -17 o   24.841   1.1806   6.2991   0.4059   7.7074   0.8063   4.8714   0.8175   27.696   1.4557   21.986   1.8591 5.710508 2.361166 
1 1 1   14    3  -16 o   71.046   1.8420   51.074   1.8479   55.470   3.8370   46.990   3.5645   73.996   2.5927   68.096   2.6173 5.899147 3.684088 
1 1 1   14    3  -15 o   34.615   1.2291   11.828   0.5898   15.821   1.3624   8.7807   1.0399   39.675   1.7170   29.554   1.7593 10.12137 2.458277 
1 1 1   14    3  -14 o   53.811   1.5313   28.566   1.1399   24.524   1.9686   34.127   2.7082   49.399   1.9925   58.222   2.3257 -8.823196 3.062532 
1 1 1   14    3  -13 o   11.990   1.4740   1.4726   0.2433   1.6516   0.4894   1.2957   0.4838   12.826   1.9077   11.155   2.2474 1.670741 2.947907 
1 1 1   14    3  -12 o  103.547   3.2506  109.135   4.7461  120.872   10.065   98.662   8.9809  108.785   4.6262   98.309   4.5677 10.47559 6.501215 
1 1 1   14    3  -11 o  123.844   3.9252  156.077   6.7933  147.704   12.295  166.416   15.181  120.366   5.1074  127.322   5.9618 -6.956688 7.850376 
1 1 1   14    3  -10 o   47.301   1.6333   20.051   0.9537   14.698   1.3847   31.897   3.0641   38.288   1.8082   56.313   2.7206 -18.02534 3.266674 
1 1 1   14    3   -9 o   57.348   1.8519   33.067   1.4994   34.055   2.9362   32.036   3.0641   58.234   2.5210   56.463   2.7134 1.771095 3.703759 
1 1 1   14    3   -8 o  180.574   5.4872  336.983   13.913  345.433   26.309  327.499   29.528  183.386   7.1731  177.763   8.3056 5.622498 10.97430 
1 1 1   14    3   -7 o  102.662   3.2263  104.891   4.5667   94.569   7.8743  119.143   10.872   96.849   4.0652  108.476   5.0111 -11.62736 6.452665 
1 1 1   14    3   -6 f   66.029   2.0732   40.613   1.7276   32.776   2.5858   56.388   5.2050   57.181   2.2611   74.878   3.4757 -17.69657 4.146427 
1 1 1   14    3   -5 o   84.743   2.7698   72.243   3.3154   69.879   6.3951   74.789   6.8844   83.316   3.8378   86.170   3.9947 -2.853813 5.539511 
1 1 1   14    3   -4 o  126.477   4.1071  161.562   7.3095  175.080   15.815  149.945   13.591  131.308   6.0222  121.646   5.5862 9.661438 8.214197 
1 1 1   14    3   -3 o   37.076   1.4683   11.734   0.6444   8.0133   0.9009   21.081   2.2633   28.294   1.5920   45.859   2.4676 -17.56577 2.936624 
1 1 1   14    3   -2 o   98.153   3.1836   97.004   4.4156   94.463   8.5749   99.702   9.1032   96.841   4.4273   99.466   4.5761 -2.624390 6.367229 
1 1 1   14    3   -1 o   24.555   1.1379   5.9930   0.3892   6.4507   0.8842   5.6332   0.6951   25.384   1.7416   23.725   1.4649 1.659143 2.275768 
1 1 1   14    3    0 o   70.217   2.3123   46.864   2.1583   36.830   3.4200   64.028   5.8501   60.603   2.8216   79.830   3.6641 -19.22702 4.624599 
1 1 1   14    3    1 o  291.418   10.572  917.418   43.447  939.073   84.276  894.374   89.681  295.969   14.237  286.866   15.631 9.102417 21.14314 
1 1 1   14    3    2 o  117.811   3.8142  139.715   6.3234  150.745   13.669  130.220   11.767  122.071   5.5987  113.550   5.1814 8.520912 7.628334 
1 1 1   14    3    3 o   24.894   0.9883   6.2228   0.3452   5.8835   0.7285   6.5285   0.6562   24.245   1.5023   25.543   1.2845 -1.297625 1.976595 
1 1 1   14    3    4 o   50.942   1.7317   24.990   1.1953   19.958   1.9574   32.882   3.0696   44.629   2.1930   57.255   2.6807 -12.62619 3.463424 
1 1 1   14    3    5 o  135.478   4.2151  186.581   8.0597  189.105   15.632  183.894   16.638  136.507   5.7256  134.449   6.1876 2.058563 8.430242 
1 1 1   14    3    6 o  184.984   5.8668  348.618   14.988  315.983   25.997  393.051   35.395  175.492   7.4070  194.476   9.1002 -18.98347 11.73357 
1 1 1   14    3    7 o  117.078   3.6055  131.739   5.4756  110.256   8.4804  170.887   15.454  104.576   4.0547  129.581   5.9630 -25.00540 7.210937 
1 1 1   14    3    8 o   36.193   1.2366   12.993   0.6162   12.201   1.0677   14.075   1.4570   34.908   1.5293   37.479   1.9437 -2.571003 2.473211 
1 1 1   14    3    9 f  105.571   3.1896  112.646   4.6870  109.923   8.4415  116.045   10.538  104.277   4.0476  106.864   4.9306 -2.586334 6.379149 
1 1 1   14    3   10 o   32.904   1.1720   10.064   0.5096   16.416   1.4014   6.4340   0.8008   40.468   1.7314   25.340   1.5800 15.12821 2.343993 
1 1 1   14    3   11 o   73.135   2.5087   51.743   2.3928   44.671   3.7481   64.229   6.6175   66.640   2.8122   79.631   4.1551 -12.99104 5.017308 
1 1 1   14    3   12 o   11.060   1.4099   1.2316   0.2140   1.0176   0.3837   1.5014   0.4838   9.8901   2.0097   12.229   1.9780 -2.339352 2.819855 
1 1 1   14    3   13 o   22.321   1.1504   4.8283   0.3403   4.2207   0.5450   5.8390   0.9064   20.525   1.3276   24.117   1.8792 -3.592688 2.300861 
1 1 1   14    3   14 o   44.481   1.4856   19.170   0.8730   16.627   1.3902   23.462   2.3467   40.702   1.7078   48.259   2.4314 -7.556839 2.971215 
1 1 1   14    3   15 o   46.066   1.4887   21.462   0.9646   23.528   1.9018   19.335   1.9574   48.346   1.9669   43.785   2.2353 4.561012 2.977445 
1 1 1   14    3   16 o   9.9996   2.0103   1.0131   0.3207   1.5181   0.6173   0.4671   0.6673   12.008   2.6417   7.9910   3.0309 4.017064 4.020523 
1 1 1   14    3   17 o   24.073   1.2433   5.8429   0.4209   6.7676   0.8675   4.9715   0.8175   25.933   1.6726   22.212   1.8401 3.720877 2.486671 
1 1 1   14    3   18 o   33.302   1.2286   11.152   0.5697   14.347   1.2290   8.3914   1.0621   37.755   1.6276   28.848   1.8409 8.906893 2.457211 
1 1 1   14    3   19 o   67.632   2.0707   46.439   1.9616   41.390   3.5479   52.684   4.3876   63.633   2.7878   71.631   3.0626 -7.998035 4.141427 
1 1 1   14    3   20 o   24.985   1.2558   6.3374   0.4412   6.5953   0.8453   6.0558   0.9231   25.538   1.6549   24.431   1.8892 1.107679 2.511543 
1 1 1   14    3   21 o   43.114   1.2168   18.757   0.7306   17.700   1.3068   20.097   1.6572   41.803   1.5631   44.424   1.8652 -2.620758 2.433501 
1 1 1   14    3   22 o   16.502   1.7339   2.8884   0.3855   3.2976   0.7340   2.4357   0.8119   17.946   2.0451   15.058   2.8005 2.887871 3.467793 
1 1 1   14    3   23 o   6.6646   2.1296  -0.3793   0.4321  -0.1891   0.8453  -0.5783   0.8842   6.9117   3.0645   6.4175   2.9579 0.4941192 4.259192 
1 1 1   14    3   24 o   14.588   2.4077   2.3939   0.4787   2.0409   0.8341   2.8694   1.1233   13.439   3.1541   15.738   3.6387 -2.298534 4.815495 
1 1 1   14    3   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4  -23 o   11.984   3.5546   1.2412   0.7604   2.1354   3.0585   0.9454   1.0121   14.101   6.0486   9.8672   3.7355 4.233992 7.109139 
1 1 1   14    4  -22 o   10.205   3.0413   0.4541   0.7519   0.1779   1.4792   0.7396   1.5293   9.6668   4.1776   10.743   4.4210 -1.075806 6.082574 
1 1 1   14    4  -21 o   22.408   1.5265   5.1312   0.4763   4.9437   0.8564   5.3663   1.0733   22.002   1.9462   22.814   2.3522 -0.8120499 3.052940 
1 1 1   14    4  -20 o   9.5761   2.2025   0.9393   0.3420   1.0065   0.6896   0.8731   0.6784   9.8348   3.1243   9.3175   3.1052 0.5173655 4.404995 
1 1 1   14    4  -19 o   30.557   1.1950   9.3970   0.5130   11.133   1.1066   7.8965   0.9565   33.179   1.6677   27.934   1.7120 5.244230 2.389994 
1 1 1   14    4  -18 o   11.139   1.8388   1.2382   0.3362   0.1779   0.6562   2.3523   0.6896   7.0510   2.8979   15.227   2.2643 -8.175913 3.677596 
1 1 1   14    4  -17 o   50.580   1.5418   25.596   1.0915   31.124   2.4412   21.126   1.9741   55.460   2.2009   45.701   2.1598 9.758316 3.083642 
1 1 1   14    4  -16 o   22.042   1.3489   4.9457   0.4072   6.7899   0.8675   3.3143   0.7674   25.973   1.6700   18.111   2.1187 7.862398 2.697728 
1 1 1   14    4  -15 f   38.025   1.2498   14.265   0.6424   12.974   1.0677   16.216   1.6127   35.941   1.4853   40.109   2.0103 -4.168438 2.499543 
1 1 1   14    4  -14 o   30.886   1.1519   9.6019   0.5016   10.076   0.9787   9.1032   1.0288   31.677   1.5448   30.095   1.7092 1.582516 2.303893 
1 1 1   14    4  -13 o   88.728   2.5654   79.689   3.1812   75.267   5.7556   85.154   7.1124   86.109   3.3420   91.348   3.8931 -5.238998 5.130791 
1 1 1   14    4  -12 o   76.070   2.3143   58.615   2.4864   60.358   4.8880   56.810   5.0604   77.252   3.1637   74.888   3.3787 2.364082 4.628680 
1 1 1   14    4  -11 o   43.503   1.4307   19.030   0.8776   19.513   1.6961   18.512   1.8184   44.085   1.9236   42.921   2.1183 1.163906 2.861420 
1 1 1   14    4  -10 f   74.085   2.2740   55.288   2.3476   54.486   4.2541   56.277   5.2384   73.549   2.8920   74.621   3.5100 -1.071976 4.547970 
1 1 1   14    4   -9 f   62.188   1.9568   37.881   1.6326   33.694   2.6692   44.476   4.2041   57.932   2.3038   66.443   3.1636 -8.511536 3.913565 
1 1 1   14    4   -8 o   61.212   2.0560   36.794   1.7326   45.388   4.2041   30.769   2.9473   67.110   3.1322   55.314   2.6641 11.79635 4.111965 
1 1 1   14    4   -7 o   40.657   1.3289   16.630   0.7602   18.106   1.4959   15.103   1.5459   42.505   1.7597   38.809   1.9917 3.696293 2.657713 
1 1 1   14    4   -6 o   36.275   1.3055   12.559   0.6358   17.000   1.6794   9.8539   1.0232   41.182   2.0390   31.367   1.6310 9.814934 2.611056 
1 1 1   14    4   -5 f   46.082   1.5636   21.275   1.0179   21.810   2.1076   20.776   1.9686   46.639   2.2594   45.525   2.1621 1.114304 3.127237 
1 1 1   14    4   -4 o   62.931   2.0651   39.597   1.8286   36.747   3.3977   42.919   3.9594   60.499   2.8081   65.362   3.0288 -4.863064 4.130232 
1 1 1   14    4   -3 o   12.393   1.4027   1.5671   0.2391   1.4180   0.4838   1.7128   0.4727   11.710   2.1458   13.077   1.8073 -1.366866 2.805470 
1 1 1   14    4   -2 o  103.786   3.3683  106.934   4.8415  126.800   11.444   92.367   8.3914  111.905   5.1134   95.667   4.3858 16.23815 6.736635 
1 1 1   14    4   -1 o  138.518   4.5139  194.566   8.7893  212.716   19.168  179.195   16.232  144.345   6.6398  132.691   6.1166 11.65468 9.027729 
1 1 1   14    4    0 o  128.872   4.1930  165.265   7.4515  198.859   17.917  141.348   12.757  139.665   6.4144  118.078   5.4018 21.58738 8.385936 
1 1 1   14    4    1 o   59.500   1.9800   34.757   1.6248   42.046   3.9093   29.573   2.7805   64.703   3.0210   54.297   2.5604 10.40635 3.960069 
1 1 1   14    4    2 o  113.525   3.6094  121.220   5.2467  170.948   15.443   95.631   7.9466  129.647   5.9557   97.403   4.0792 32.24447 7.218729 
1 1 1   14    4    3 o   30.446   1.1457   9.1205   0.4844   10.883   1.1344   7.8075   0.8453   32.965   1.7207   27.926   1.5134 5.038771 2.291495 
1 1 1   14    4    4 o   28.495   1.1796   6.7479   0.4010   3.8204   0.5617   14.052   1.4014   19.536   1.4375   37.454   1.8708 -17.91810 2.359292 
1 1 1   14    4    5 o  121.381   3.8002  148.047   6.4021  136.532   11.278  163.169   14.809  116.140   4.8551  126.621   5.8476 -10.48122 7.600484 
1 1 1   14    4    6 o   76.022   2.3854   53.397   2.2597   42.402   3.3366   76.468   7.0012   64.996   2.5667   87.049   4.0214 -22.05308 4.770739 
1 1 1   14    4    7 f   87.322   2.7480   76.632   3.3548   72.214   6.0725   82.085   7.4961   84.594   3.5892   90.050   4.1622 -5.455978 5.496051 
1 1 1   14    4    8 o   70.117   2.1709   48.092   2.0395   42.224   3.3199   57.439   5.2884   64.812   2.5612   75.422   3.5059 -10.61013 4.341758 
1 1 1   14    4    9 o   88.040   2.6791   77.502   3.2442   72.353   5.6054   84.576   7.7019   84.716   3.3083   91.363   4.2150 -6.646782 5.358292 
1 1 1   14    4   10 o   15.754   1.1235   2.4185   0.2433   1.9797   0.4115   3.0529   0.5950   14.057   1.4637   17.451   1.7049 -3.393627 2.246986 
1 1 1   14    4   11 o  129.285   3.8955  171.787   7.0406  162.590   12.762  183.104   15.704  125.759   5.0741  132.811   5.9122 -7.051697 7.791034 
1 1 1   14    4   12 f   65.063   2.0713   41.548   1.8576   55.709   4.4765   31.503   3.1753   74.256   3.0143   55.871   2.8416 18.38461 4.142550 
1 1 1   14    4   13 f   55.932   1.7498   29.313   1.2092   24.396   1.7851   39.638   3.7481   49.283   1.8110   62.581   2.9946 -13.29765 3.499629 
1 1 1   14    4   14 o   20.781   1.2939   4.5849   0.3502   6.4785   0.6896   2.6303   0.7118   25.412   1.3568   16.150   2.2037 9.262152 2.587895 
1 1 1   14    4   15 o   51.047   1.6432   25.723   1.0892   23.823   1.7239   28.984   2.9584   48.659   1.7714   53.435   2.7682 -4.776001 3.286498 
1 1 1   14    4   16 o   40.100   1.2992   16.200   0.7158   16.154   1.2568   16.260   1.6627   40.078   1.5679   40.123   2.0720 -0.4544067E-01 2.598384 
1 1 1   14    4   17 o   60.033   1.7394   34.709   1.3520   29.134   2.0909   44.910   3.8259   53.726   1.9459   66.339   2.8836 -12.61361 3.478741 
1 1 1   14    4   18 o   38.827   1.2802   15.015   0.6793   13.925   1.1567   16.566   1.6460   37.188   1.5552   40.465   2.0339 -3.276455 2.560324 
1 1 1   14    4   19 o   33.902   1.2123   11.571   0.5671   11.166   0.9954   12.106   1.3179   33.265   1.4962   34.539   1.9079 -1.274014 2.424601 
1 1 1   14    4   20 o   41.874   1.2335   17.868   0.7233   18.846   1.3680   16.772   1.5348   43.148   1.5852   40.600   1.8902 2.547478 2.466924 
1 1 1   14    4   21 o   20.160   1.3747   4.0670   0.3842   3.0696   0.6729   5.3941   0.8953   17.338   1.9404   22.982   1.9479 -5.643684 2.749445 
1 1 1   14    4   22 o   30.728   1.4435   9.5892   0.6078   8.8474   1.0399   10.632   1.4625   29.426   1.7670   32.030   2.2830 -2.604368 2.886949 
1 1 1   14    4   23 o   16.060   2.0409   2.8493   0.4432   2.9695   0.8063   2.7026   0.9843   16.746   2.4075   15.374   3.2963 1.372066 4.081846 
1 1 1   14    4   24 o   11.565   4.6000   0.0000   0.0000  ?   ?    1.4347   1.5904  ?   ?    11.565   4.6000      ?      ? 
1 1 1   14    5  -23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5  -22 o   17.967   2.5380   3.4311   0.9120   3.4311   0.9120  ?   ?    17.967   2.5380  ?   ?       ?      ? 
1 1 1   14    5  -21 o   21.533   2.3647   5.0819   0.6631   5.2773   1.1400   4.8102   1.5849   22.484   2.5351   20.583   3.9925 1.901398 4.729342 
1 1 1   14    5  -20 o   12.032   2.9628   1.4758   0.5983   1.4736   0.9898   1.4792   1.5126   11.706   3.7458   12.359   4.5914 -0.6530275 5.925574 
1 1 1   14    5  -19 o   10.282   2.3310   1.0960   0.3847   0.9454   0.7452   1.2568   0.7952   9.6970   3.2544   10.868   3.3381 -1.170778 4.661947 
1 1 1   14    5  -18 o   16.346   1.7331   2.8055   0.3827   3.1697   0.7285   2.4023   0.8063   17.651   2.0636   15.042   2.7851 2.609260 3.466268 
1 1 1   14    5  -17 o   50.482   1.4936   25.910   1.0603   28.205   2.0798   23.523   2.1632   52.813   1.9690   48.150   2.2463 4.662964 2.987116 
1 1 1   14    5  -16 o   15.942   1.6631   2.7079   0.3408   3.1753   0.6061   2.1076   0.7785   17.754   1.7071   14.131   2.8546 3.623093 3.326112 
1 1 1   14    5  -15 o   60.653   1.7343   37.391   1.4628   37.786   2.6581   36.908   3.2531   61.107   2.1750   60.200   2.7019 0.9071922 3.468573 
1 1 1   14    5  -14 o   27.884   1.0568   7.7507   0.4123   7.1347   0.7452   8.5138   0.9231   26.660   1.3975   29.107   1.5857 -2.447086 2.113652 
1 1 1   14    5  -13 o   80.135   2.0024   65.206   2.2607   73.410   4.6267   57.366   4.4209   85.114   2.7179   75.156   2.9412 9.957726 4.004703 
1 1 1   14    5  -12 o   64.398   1.9199   42.249   1.7183   44.949   3.1808   39.077   3.7369   66.738   2.3831   62.058   3.0108 4.680050 3.839804 
1 1 1   14    5  -11 o   44.555   1.4034   20.021   0.8744   20.859   1.6349   19.057   1.8796   45.581   1.7934   43.529   2.1590 2.051922 2.806734 
1 1 1   14    5  -10 o   38.761   1.2375   15.118   0.6747   15.932   1.3013   14.242   1.4014   39.856   1.6325   37.665   1.8603 2.190434 2.474971 
1 1 1   14    5   -9 o  165.020   4.8382  286.233   11.259  318.068   23.067  255.880   21.993  174.242   6.6192  155.797   7.0583 18.44414 9.676447 
1 1 1   14    5   -8 o  130.708   3.9825  176.193   7.3279  185.796   14.219  165.982   15.120  134.613   5.2816  126.804   5.9620 7.808861 7.964957 
1 1 1   14    5   -7 o   75.005   2.2846   56.577   2.3880   55.465   4.3208   57.950   5.3385   74.238   2.9101   75.772   3.5227 -1.533630 4.569298 
1 1 1   14    5   -6 o   95.992   3.1499   91.741   4.0173   84.937   6.5396  102.577   10.416   91.722   3.5649  100.262   5.1942 -8.540413 6.299874 
1 1 1   14    5   -5 o   27.145   1.1362   7.3519   0.4344   8.0689   0.9342   6.7287   0.8119   28.375   1.6462   25.915   1.5665 2.460770 2.272415 
1 1 1   14    5   -4 o   46.762   1.6107   21.819   1.0577   24.034   2.3245   19.969   1.9408   48.919   2.3759   44.606   2.1755 4.312801 3.221381 
1 1 1   14    5   -3 o  100.701   3.2908  102.927   4.6864  103.483   9.4146  102.377   9.3312  100.969   4.6621  100.433   4.6455 0.5360107 6.581506 
1 1 1   14    5   -2 o   44.211   1.5310   19.387   0.9464   22.344   2.1410   17.044   1.6961   47.193   2.2683   41.230   2.0569 5.963001 3.062020 
1 1 1   14    5   -1 o   77.420   2.5565   56.200   2.5778   81.056   7.3682   42.825   3.9649   89.579   4.1127   65.261   3.0378 24.31816 5.112968 
1 1 1   14    5    0 o   88.370   2.8893   77.306   3.5288   92.461   8.4137   66.358   6.0781   95.613   4.3998   81.126   3.7461 14.48718 5.778554 
1 1 1   14    5    1 o   29.647   1.3166   5.2374   0.3443   20.236   1.9741   2.0687   0.4171   44.920   2.1974   14.374   1.4508 30.54598 2.633124 
1 1 1   14    5    2 o   53.782   1.7930   29.038   1.3636   29.567   2.7638   28.522   2.6915   54.265   2.5466   53.299   2.5249 0.9661484 3.586095 
1 1 1   14    5    3 o   90.305   2.6920   80.427   3.3450   68.082   5.6888   98.045   8.1189   82.172   3.4616   98.439   4.1238 -16.26751 5.384090 
1 1 1   14    5    4 o   26.581   1.0910   7.0775   0.4101   6.9233   0.8119   7.2348   0.8286   26.288   1.5442   26.873   1.5417 -0.5847988 2.182048 
1 1 1   14    5    5 o   35.955   1.2612   12.773   0.6328   15.837   1.4403   10.371   1.1289   39.745   1.8119   32.165   1.7548 7.579685 2.522376 
1 1 1   14    5    6 o   90.068   2.8229   81.965   3.5749   79.960   6.6842   84.270   7.6852   88.947   3.7574   91.188   4.2139 -2.241463 5.645824 
1 1 1   14    5    7 f   43.331   1.4424   18.842   0.8814   19.024   1.6961   18.646   1.8351   43.554   1.9471   43.107   2.1285 0.4470177 2.884755 
1 1 1   14    5    8 o   57.879   1.8578   33.175   1.4984   40.233   3.4533   27.766   2.6470   63.216   2.7314   52.542   2.5189 10.67393 3.715571 
1 1 1   14    5    9 o   20.972   1.0244   4.3544   0.3005   3.6869   0.5394   5.1939   0.6784   19.181   1.4061   22.763   1.4902 -3.581989 2.048898 
1 1 1   14    5   10 o   28.329   1.0762   7.9143   0.4179   7.1680   0.7118   8.9753   1.0121   26.747   1.3306   29.911   1.6918 -3.164396 2.152396 
1 1 1   14    5   11 o   51.567   1.6191   24.260   1.0738   39.360   3.1920   16.605   1.6182   62.485   2.5542   40.649   1.9905 21.83575 3.238195 
1 1 1   14    5   12 o  108.022   3.2885  117.763   4.6609  107.387   7.4516  135.091   12.445  102.539   3.6335  113.505   5.4823 -10.96544 6.577089 
1 1 1   14    5   13 f   49.902   1.4541   24.796   0.9740   23.534   1.6182   26.704   2.4468   48.390   1.6721   51.413   2.3795 -3.023678 2.908274 
1 1 1   14    5   14 o   47.170   1.3862   21.979   0.8702   20.303   1.4180   24.640   2.2522   44.950   1.5773   49.390   2.2800 -4.439991 2.772421 
1 1 1   14    5   15 o   36.330   1.2470   13.084   0.6182   11.934   1.0455   14.748   1.5126   34.445   1.5176   38.214   1.9791 -3.768890 2.493930 
1 1 1   14    5   16 o   34.939   1.1871   12.321   0.5689   12.484   1.0010   12.106   1.3179   35.243   1.4201   34.635   1.9026 0.6077347 2.374123 
1 1 1   14    5   17 o   51.647   1.4447   27.189   1.0177   28.322   1.7906   25.697   2.3578   53.000   1.6893   50.294   2.3440 2.705757 2.889312 
1 1 1   14    5   18 f   14.487   1.6871   2.2522   0.3138   2.5636   0.5450   1.8295   0.7396   15.916   1.7120   13.058   2.9076 2.857931 3.374199 
1 1 1   14    5   19 o   46.899   1.2851   22.200   0.8252   21.337   1.4236   23.389   1.9630   45.924   1.5499   47.874   2.0502 -1.950165 2.570126 
1 1 1   14    5   20 o   23.946   1.3639   5.6539   0.4428   4.6767   0.7285   7.1680   1.1289   21.453   1.6978   26.438   2.1349 -4.984695 2.727727 
1 1 1   14    5   21 o   25.756   1.2731   6.7660   0.4517   6.6675   0.7952   6.8955   1.0455   25.612   1.5524   25.901   2.0181 -0.2898598 2.546168 
1 1 1   14    5   22 o   10.427   2.0116   1.2197   0.3246   1.6516   0.5783   0.6673   0.7396   12.316   2.4345   8.5387   3.2030 3.777583 4.023137 
1 1 1   14    5   23 o   8.1519   2.5854  -0.2118   0.5835  -0.7396   0.9732   0.5783   1.4570   6.4241   3.0104   9.8796   4.2041 -3.455515 5.170784 
1 1 1   14    6  -22 o   11.901   4.5069   0.0000   0.0000  ?   ?    1.5960   1.4736  ?   ?    11.901   4.5069      ?      ? 
1 1 1   14    6  -21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    6  -20 o   10.638   2.9570   0.9117   0.6052   0.9509   0.9342   0.8397   1.7183   9.9558   3.6205   11.319   4.6762 -1.363570 5.913930 
1 1 1   14    6  -19 o   27.981   1.3391   7.9738   0.5235   7.8353   0.9565   8.1412   1.1567   27.761   1.7227   28.201   2.0507 -0.4403248 2.678276 
1 1 1   14    6  -18 o   5.0437   1.6461  -0.4265   0.2753  -0.2614   0.5005  -0.6284   0.6117   5.0651   2.2956   5.0222   2.3597 0.4296207E-01 3.292129 
1 1 1   14    6  -17 o   13.124   2.0641   1.8864   0.3831   2.4913   0.7007   1.1567   0.8453   15.624   2.2423   10.623   3.4661 5.001154 4.128118 
1 1 1   14    6  -16 o   10.410   1.7646   1.2049   0.2630   1.6405   0.4115   0.4338   0.7285   12.756   1.6129   8.0627   3.1390 4.693724 3.529129 
1 1 1   14    6  -15 o   34.557   1.1606   12.163   0.5522   13.185   1.0065   10.922   1.2234   36.218   1.3895   32.897   1.8595 3.321259 2.321287 
1 1 1   14    6  -14 o   45.683   1.4031   21.019   0.8857   20.659   1.5682   21.487   2.0353   45.286   1.7314   46.080   2.2084 -0.7940140 2.806247 
1 1 1   14    6  -13 o   71.358   1.7917   51.376   1.7955   61.359   3.8648   42.713   3.3532   77.821   2.4832   64.894   2.5836 12.92677 3.583447 
1 1 1   14    6  -12 o   38.625   1.1728   14.978   0.6383   17.044   1.3346   13.085   1.2234   41.178   1.6205   36.071   1.6958 5.107323 2.345627 
1 1 1   14    6  -11 o   17.348   1.2323   3.0996   0.2918   3.9260   0.5728   2.2411   0.5950   19.778   1.4480   14.918   1.9943 4.859742 2.464577 
1 1 1   14    6  -10 o   45.129   1.4138   19.956   0.8695   17.167   1.4514   24.123   2.1688   41.332   1.7558   48.926   2.2164 -7.593899 2.827558 
1 1 1   14    6   -9 o   83.236   2.3872   70.264   2.8070   75.362   5.7333   65.374   5.4998   86.211   3.3252   80.262   3.4261 5.949661 4.774423 
1 1 1   14    6   -8 o  101.144   2.9562  102.959   4.0921   95.136   6.9845  114.027   9.8818   96.820   3.6070  105.468   4.6847 -8.647705 5.912423 
1 1 1   14    6   -7 o   35.526   1.1527   12.599   0.5737   15.470   1.2401   10.126   1.0677   39.279   1.5786   31.773   1.6802 7.506004 2.305396 
1 1 1   14    6   -6 o   29.667   1.0813   8.5073   0.4339   13.135   1.0733   5.3663   0.7285   36.199   1.4824   23.134   1.5745 13.06487 2.162527 
1 1 1   14    6   -5 o   51.505   1.7757   25.523   1.2336   20.136   2.0019   34.172   3.2142   44.766   2.2360   58.245   2.7592 -13.47844 3.551485 
1 1 1   14    6   -4 o   50.433   1.7054   25.545   1.2156   26.170   2.4969   24.952   2.3690   51.030   2.4464   49.836   2.3768 1.194656 3.410866 
1 1 1   14    6   -3 o  107.295   3.5177  116.310   5.2867  130.581   11.811  104.745   9.5703  113.102   5.2216  101.488   4.7150 11.61381 7.035342 
1 1 1   14    6   -2 o   63.943   2.1228   38.983   1.8073   30.440   2.8694   53.518   4.8825   55.034   2.6070   72.852   3.3510 -17.81811 4.245640 
1 1 1   14    6   -1 o   84.049   2.7456   70.442   3.2111   81.701   7.4294   61.871   5.6555   89.819   4.1358   78.279   3.6124 11.53996 5.491252 
1 1 1   14    6    0 o   75.412   2.4693   56.557   2.5902   65.880   6.0058   49.487   4.5544   80.752   3.7187   70.072   3.2498 10.68019 4.938597 
1 1 1   14    6    1 o   54.088   1.7371   28.858   1.2919   33.371   3.1141   25.658   2.2077   57.611   2.7027   50.564   2.1831 7.047108 3.474228 
1 1 1   14    6    2 o   17.824   0.9551   3.1531   0.2318   3.3588   0.5617   3.0085   0.3948   18.311   1.5337   17.337   1.1387 0.9744358 1.910170 
1 1 1   14    6    3 o   58.119   1.7580   33.814   1.4389   36.380   3.0919   31.580   2.6915   60.164   2.5695   56.073   2.4000 4.090679 3.516010 
1 1 1   14    6    4 o   44.395   1.4564   19.793   0.9134   18.757   1.8295   20.826   1.8240   43.230   2.1161   45.560   2.0017 -2.330322 2.912861 
1 1 1   14    6    5 o   60.672   1.9516   35.610   1.5829   29.745   2.5469   45.238   4.1818   54.397   2.3410   66.947   3.1232 -12.55039 3.903209 
1 1 1   14    6    6 o   51.706   1.7085   26.517   1.2300   31.052   2.8416   23.056   2.1688   55.529   2.5587   47.884   2.2646 7.644791 3.416924 
1 1 1   14    6    7 o   76.507   2.4117   58.206   2.5570   69.328   6.0336   50.026   4.4376   82.665   3.6494   70.348   3.1540 12.31670 4.823498 
1 1 1   14    6    8 o   48.419   1.5811   23.359   1.0712   20.959   1.9296   26.353   2.4079   45.665   2.1128   51.174   2.3527 -5.508957 3.162128 
1 1 1   14    6    9 o  111.059   3.1647  126.266   4.9392  123.436   9.2200  129.531   10.638  109.887   4.1952  112.231   4.7394 -2.343628 6.329413 
1 1 1   14    6   10 o   67.171   1.9587   43.676   1.7483   36.196   2.7860   56.277   4.6934   59.908   2.3253   74.435   3.1527 -14.52756 3.917429 
1 1 1   14    6   11 o   38.322   1.3583   14.247   0.6911   12.279   1.1066   17.522   1.8407   34.963   1.5825   41.681   2.2081 -6.717270 2.716604 
1 1 1   14    6   12 o   57.673   1.5940   33.707   1.2674   34.500   2.2633   32.698   2.8806   58.522   1.9337   56.824   2.5346 1.697536 3.188044 
1 1 1   14    6   13 o   33.492   1.2160   11.395   0.5682   13.035   1.1066   9.6649   1.1678   36.013   1.5364   30.971   1.8853 5.042021 2.432066 
1 1 1   14    6   14 o   45.696   1.3234   21.138   0.8364   21.732   1.5070   20.397   1.8796   46.468   1.6215   44.923   2.0920 1.544914 2.646863 
1 1 1   14    6   15 f   35.920   1.1921   12.371   0.5555   10.477   0.8619   15.804   1.5626   32.291   1.3346   39.549   1.9755 -7.258106 2.384102 
1 1 1   14    6   16 o   67.912   1.8406   45.330   1.5943   40.500   2.4579   54.247   4.5377   63.269   1.9425   72.554   3.1271 -9.285824 3.681294 
1 1 1   14    6   17 o   25.000   1.1406   6.2450   0.3821   5.9446   0.6339   6.7009   0.9620   24.297   1.3046   25.703   1.8715 -1.405682 2.281271 
1 1 1   14    6   18 o   31.895   1.1355   10.165   0.4932   9.4146   0.8341   11.250   1.2067   30.535   1.3659   33.256   1.8143 -2.720907 2.270986 
1 1 1   14    6   19 o   42.635   1.4938   18.607   0.8870   18.373   1.6071   18.896   1.9797   42.439   1.8934   42.832   2.3110 -0.3928375 2.987630 
1 1 1   14    6   20 o   6.4111   1.9326   0.0362   0.2559  -0.1779   0.3726   0.5060   0.8175   4.4152   1.9919   8.4070   3.3123 -3.991817 3.865156 
1 1 1   14    6   21 o   13.355   2.4457   2.0593   0.5409   3.0641   0.9120   0.5950   1.3291   16.922   2.6947   9.7879   4.0822 7.134255 4.891363 
1 1 1   14    6   22 o   22.127   1.6972   5.0239   0.4989   4.2986   0.8008   6.2227   1.3235   20.301   1.9723   23.954   2.7626 -3.653530 3.394349 
1 1 1   14    7  -21 o   6.7483   3.0812  -0.4115   0.9342  -0.4115   0.9342  ?   ?    6.7483   3.0812  ?   ?       ?      ? 
1 1 1   14    7  -20 o   20.823   2.7174   5.6923   0.5766   6.6731   0.8286   3.4478   1.8963   25.494   1.6251   16.151   5.1862 9.342617 5.434866 
1 1 1   14    7  -19 o   22.944   1.6762   5.1567   0.4725   4.4487   0.7007   6.6231   1.4514   20.886   1.6774   25.003   2.9025 -4.117147 3.352316 
1 1 1   14    7  -18 o   27.961   1.5418   8.2817   0.5245   8.9030   0.8230   7.1903   1.4458   29.674   1.3868   26.247   2.7543 3.426723 3.083677 
1 1 1   14    7  -17 o   23.352   1.3447   5.8993   0.4060   7.7352   0.7507   3.7369   0.8842   27.666   1.3568   19.038   2.3222 8.628107 2.689458 
1 1 1   14    7  -16 o   30.059   1.1423   9.0576   0.4646   8.6973   0.7841   9.5815   1.1400   29.383   1.3343   30.735   1.8545 -1.352535 2.284631 
1 1 1   14    7  -15 o   13.682   1.7192   1.9384   0.2699   1.9185   0.4004   1.9797   0.8286   13.796   1.4511   13.567   3.1172 0.2288189 3.438420 
1 1 1   14    7  -14 o   45.142   1.4816   20.672   0.9426   22.711   1.8907   18.646   1.8796   47.391   1.9948   42.892   2.1911 4.499264 2.963105 
1 1 1   14    7  -13 o   38.048   1.1576   13.801   0.5841   10.922   0.9231   18.763   1.5904   32.966   1.4001   43.130   1.8438 -10.16394 2.315112 
1 1 1   14    7  -12 o   77.265   1.9904   60.928   2.1725   62.783   4.2875   59.024   4.4042   78.502   2.7308   76.028   2.8965 2.473984 3.980789 
1 1 1   14    7  -11 o   67.459   1.7237   45.481   1.5905   42.235   2.7137   50.076   3.8426   64.695   2.0973   70.223   2.7360 -5.528015 3.447379 
1 1 1   14    7  -10 o   41.132   1.1530   17.048   0.6640   17.534   1.2401   16.488   1.4292   41.783   1.4840   40.482   1.7652 1.301044 2.306097 
1 1 1   14    7   -9 o   22.182   0.9644   4.6590   0.2860   3.4589   0.4560   6.6787   0.7674   18.573   1.2276   25.792   1.4877 -7.218832 1.928785 
1 1 1   14    7   -8 o   46.156   1.4169   21.482   0.9229   22.572   1.8184   20.359   1.8740   47.360   1.9198   44.953   2.0844 2.407112 2.833809 
1 1 1   14    7   -7 o   32.673   1.1453   10.306   0.5050   8.4470   0.8230   13.257   1.3068   29.021   1.4180   36.324   1.7988 -7.303272 2.290502 
1 1 1   14    7   -6 o   44.680   1.4331   19.325   0.8716   15.343   1.4403   25.430   2.2077   39.086   1.8425   50.275   2.1956 -11.18924 2.866258 
1 1 1   14    7   -5 o   39.337   1.2895   15.400   0.7063   14.258   1.2568   16.866   1.6127   37.698   1.6669   40.975   1.9679 -3.276722 2.578955 
1 1 1   14    7   -4 o  129.492   4.0865  173.790   7.4716  166.872   14.336  181.319   15.604  126.910   5.6481  132.074   5.9072 -5.164093 8.172917 
1 1 1   14    7   -3 o   59.305   1.8883   35.314   1.5774   38.231   3.3866   32.771   2.9528   61.575   2.7500   57.035   2.5886 4.540123 3.776663 
1 1 1   14    7   -2 o   33.193   1.2713   9.5109   0.5187   17.962   1.7072   5.8223   0.7452   42.287   2.0186   24.098   1.5461 18.18942 2.542652 
1 1 1   14    7   -1 o  108.772   3.4099  121.307   5.2450  122.157   10.577  120.472   10.404  109.137   4.8457  108.408   4.7988 0.7292328 6.819751 
1 1 1   14    7    0 o   61.501   1.9539   37.842   1.6842   42.191   3.7481   34.294   3.0585   64.659   2.8983   58.343   2.6211 6.315826 3.907768 
1 1 1   14    7    1 o   34.188   1.1682   11.205   0.5339   14.647   1.4180   9.1255   0.8564   38.200   1.8560   30.175   1.4190 8.025057 2.336345 
1 1 1   14    7    2 o   60.225   1.8226   36.507   1.5502   33.677   3.0140   39.505   3.1920   57.818   2.6065   62.631   2.5482 -4.813416 3.645153 
1 1 1   14    7    3 f   76.282   2.3982   58.178   2.5495   51.316   4.5155   67.076   5.8556   71.242   3.1691   81.321   3.6003 -10.07895 4.796403 
1 1 1   14    7    4 o   82.524   2.4612   69.016   2.8696   64.423   5.6221   73.805   5.8612   79.706   3.5268   85.343   3.4339 -5.636940 4.922409 
1 1 1   14    7    5 o   85.231   2.4302   73.646   2.9283   72.842   5.7556   74.477   5.9613   84.772   3.3947   85.690   3.4784 -0.9173126 4.860396 
1 1 1   14    7    6 o   17.883   1.0958   3.2001   0.2702   4.3931   0.5950   2.2077   0.4949   20.933   1.4212   14.832   1.6684 6.100866 2.191698 
1 1 1   14    7    7 o  168.668   5.2406  307.094   12.481  295.663   23.962  319.519   26.047  165.700   7.2305  171.636   7.5879 -5.936035 10.48129 
1 1 1   14    7    8 o   38.999   1.2513   14.929   0.6687   12.857   1.1289   17.940   1.6405   35.780   1.5775   42.218   1.9428 -6.438332 2.502635 
1 1 1   14    7    9 o   52.043   1.5155   26.915   1.0722   24.952   1.8073   29.779   2.6359   49.804   1.8144   54.282   2.4279 -4.478012 3.030991 
1 1 1   14    7   10 o   29.571   1.1222   8.6706   0.4512   8.0856   0.7618   9.5203   1.1066   28.385   1.3420   30.757   1.7990 -2.372261 2.244380 
1 1 1   14    7   11 o   29.239   1.1558   8.2739   0.4519   6.9901   0.7285   10.371   1.1900   26.387   1.3804   32.090   1.8542 -5.703531 2.311605 
1 1 1   14    7   12 o   39.693   1.2606   16.093   0.6940   18.612   1.3346   13.363   1.4458   43.012   1.5515   36.375   1.9874 6.637077 2.521272 
1 1 1   14    7   13 o   26.083   1.1885   6.9303   0.4227   7.4016   0.7507   6.3228   0.9676   27.140   1.3831   25.027   1.9331 2.113420 2.376955 
1 1 1   14    7   14 f   18.246   1.4535   3.5465   0.3347   4.1373   0.5617   2.6748   0.8286   20.286   1.3843   16.206   2.5563 4.079288 2.907086 
1 1 1   14    7   15 o   38.098   1.2122   14.202   0.6079   12.579   0.9676   16.944   1.6349   35.342   1.3689   40.855   2.0009 -5.513523 2.424338 
1 1 1   14    7   16 o   59.304   1.4684   35.828   1.2022   36.040   2.1410   35.557   2.7415   59.636   1.7950   58.972   2.3245 0.6644745 2.936862 
1 1 1   14    7   17 o   10.799   1.9701   1.2542   0.2896   1.2901   0.4671   1.1956   0.7618   11.026   2.1961   10.571   3.2714 0.4552059 3.940189 
1 1 1   14    7   18 o   11.501   2.0204   1.4624   0.3376   1.8796   0.5505   0.8008   0.8731   13.550   2.0315   9.4531   3.4930 4.096629 4.040800 
1 1 1   14    7   19 o   17.652   1.8059   3.2703   0.4342   2.4802   0.7952   4.2207   0.9565   15.156   2.7224   20.148   2.3737 -4.991891 3.611858 
1 1 1   14    7   20 o   23.658   1.8180   6.0998   0.5569   6.6231   0.9342   5.3274   1.3791   25.303   1.8461   22.014   3.1324 3.288736 3.635918 
1 1 1   14    7   21 o   20.212   2.3235   4.2859   0.5205   3.6813   0.7396   5.7222   1.7573   18.778   1.9693   21.646   4.2092 -2.868362 4.647092 
1 1 1   14    8  -20 o   18.323   1.9423   3.5089   0.7118   3.5089   0.7118  ?   ?    18.323   1.9423  ?   ?       ?      ? 
1 1 1   14    8  -19 o   27.386   1.6914   8.3411   0.5780   9.8539   0.9732   6.1281   1.4236   31.025   1.5683   23.747   2.9974 7.277718 3.382895 
1 1 1   14    8  -18 o   10.151   2.6915   0.8387   0.5200   0.2725   0.8897   1.6349   1.2512   8.0514   3.3479   12.251   4.2153 -4.199795 5.382985 
1 1 1   14    8  -17 o   13.960   2.2925   2.2453   0.4001   2.6025   0.5895   1.4903   1.2456   15.965   1.8461   11.955   4.1969 4.009584 4.585000 
1 1 1   14    8  -16 o   16.271   2.0794   3.1220   0.4198   4.1484   0.7174   1.6738   1.0121   20.189   1.7766   12.352   3.7602 7.837040 4.158754 
1 1 1   14    8  -15 o   44.947   1.2325   20.640   0.7597   21.526   1.3513   19.502   1.7350   46.154   1.4639   43.740   1.9833 2.413643 2.465060 
1 1 1   14    8  -14 o   21.756   1.2535   4.8503   0.3563   5.0549   0.5895   4.5377   0.9009   22.404   1.3155   21.107   2.1341 1.297310 2.506953 
1 1 1   14    8  -13 o   19.740   1.1557   3.7549   0.3092   2.7860   0.5060   5.2773   0.7952   16.625   1.5219   22.854   1.7398 -6.228605 2.311476 
1 1 1   14    8  -12 o   43.909   1.2308   19.408   0.7504   19.130   1.3457   19.758   1.6961   43.593   1.5435   44.225   1.9176 -0.6312485 2.461618 
1 1 1   14    8  -11 o   16.642   1.1262   2.7996   0.2606   2.9084   0.4782   2.6692   0.5728   17.011   1.4057   16.274   1.7598 0.7374668 2.252312 
1 1 1   14    8  -10 o   38.885   1.1195   15.286   0.6115   16.877   1.2012   13.635   1.2456   40.974   1.4658   36.796   1.6926 4.177353 2.239073 
1 1 1   14    8   -9 o   32.398   1.1144   10.559   0.5096   10.594   0.9843   10.521   1.0566   32.460   1.5161   32.335   1.6338 0.1249352 2.228878 
1 1 1   14    8   -8 o   25.160   1.0065   6.2338   0.3432   5.6610   0.5728   7.0902   0.8564   23.759   1.2054   26.560   1.6121 -2.800945 2.012943 
1 1 1   14    8   -7 o   66.776   1.6813   44.688   1.5451   42.196   2.6804   48.080   3.6480   64.686   2.0718   68.866   2.6486 -4.179794 3.362672 
1 1 1   14    8   -6 o   68.049   1.7577   46.769   1.6801   45.878   3.1308   47.802   3.6257   67.399   2.3226   68.699   2.6388 -1.300499 3.515383 
1 1 1   14    8   -5 o   83.304   2.2965   70.731   2.6768   71.258   4.9548   70.112   5.8223   83.772   2.9573   82.837   3.5143 0.9346390 4.593045 
1 1 1   14    8   -4 o  104.690   2.9073  112.283   4.2164  108.377   7.4794  117.330   9.6649  102.938   3.6330  106.442   4.5400 -3.503906 5.814612 
1 1 1   14    8   -3 o   56.569   1.7412   32.320   1.3930   32.376   2.7916   32.264   2.7805   56.617   2.4653   56.521   2.4597 0.9605026E-01 3.482470 
1 1 1   14    8   -2 o   32.520   1.1691   10.412   0.5282   8.4137   0.9231   13.085   1.2345   28.949   1.5944   36.091   1.7103 -7.141918 2.338167 
1 1 1   14    8   -1 o   60.381   1.8361   36.776   1.5653   38.376   3.2698   35.306   3.0029   61.626   2.6529   59.136   2.5390 2.490295 3.672114 
1 1 1   14    8    0 o   14.169   1.3117   2.0243   0.2603   1.9296   0.5561   2.1076   0.4894   13.850   2.0075   14.487   1.6889 -0.6369991 2.623478 
1 1 1   14    8    1 o   22.205   0.9818   4.9629   0.3033   4.7657   0.6673   5.1272   0.5561   21.793   1.5311   22.618   1.2293 -0.8253040 1.963506 
1 1 1   14    8    2 o   37.273   1.1742   13.942   0.6181   15.098   1.2735   12.851   1.2012   38.775   1.6421   35.771   1.6790 3.004440 2.348495 
1 1 1   14    8    3 o   63.976   1.7551   40.974   1.5717   36.847   2.8361   46.106   3.5256   60.429   2.3466   67.524   2.6107 -7.095318 3.510296 
1 1 1   14    8    4 o   40.414   1.2702   16.199   0.7121   18.485   1.6627   14.486   1.2456   42.855   1.9399   37.973   1.6402 4.881973 2.540395 
1 1 1   14    8    5 o   46.106   1.3377   20.724   0.8428   26.314   2.1020   16.983   1.4069   51.107   2.0565   41.105   1.7114 10.00285 2.675430 
1 1 1   14    8    6 o   11.510   1.4952   1.4872   0.2224   0.7674   0.5005   2.0631   0.4004   8.6831   2.6444   14.338   1.3963 -5.654626 2.990390 
1 1 1   14    8    7 o   20.729   1.0287   4.3045   0.3009   4.6434   0.6339   3.9983   0.5728   21.503   1.4741   19.955   1.4351 1.547194 2.057340 
1 1 1   14    8    8 o   9.0691   1.6639   0.8616   0.2148   0.8675   0.4560   0.8564   0.4059   9.1059   2.4498   9.0324   2.2523 0.7356930E-01 3.327873 
1 1 1   14    8    9 o   38.368   1.1416   14.816   0.6175   14.914   1.1845   14.709   1.2901   38.512   1.5378   38.224   1.6876 0.2881317 2.283140 
1 1 1   14    8   10 o   72.278   2.0410   52.442   1.9977   48.274   3.3421   58.634   4.9659   68.982   2.4224   75.574   3.2855 -6.591354 4.081976 
1 1 1   14    8   11 o   54.924   1.5655   30.355   1.1707   29.367   2.0019   31.747   2.8194   53.955   1.8552   55.893   2.5221 -1.937649 3.130966 
1 1 1   14    8   12 o   44.617   1.3329   20.300   0.8285   22.850   1.5904   17.528   1.7294   47.617   1.6700   41.618   2.0778 5.999741 2.665727 
1 1 1   14    8   13 o   8.7701   2.0994   0.6585   0.3142   0.9620   0.4616   0.0111   0.9843   9.5301   2.4170   8.0101   3.4335 1.520053 4.198857 
1 1 1   14    8   14 o   13.570   1.7103   1.8433   0.3029   1.5404   0.4894   2.3356   0.7952   12.312   1.9873   14.828   2.7840 -2.515527 3.420530 
1 1 1   14    8   15 o   28.527   1.2654   8.6506   0.4618   10.054   0.7841   6.6397   1.1233   31.589   1.2411   25.465   2.2056 6.123909 2.530794 
1 1 1   14    8   16 o   23.643   1.2884   5.5952   0.3934   5.2940   0.6228   6.1115   1.0677   22.890   1.3605   24.395   2.1883 -1.505314 2.576755 
1 1 1   14    8   17 o   36.243   1.3369   13.226   0.6551   12.290   1.0955   14.620   1.6293   34.791   1.5744   37.696   2.1612 -2.904396 2.673855 
1 1 1   14    8   18 o   10.542   2.4306   1.1196   0.4030   1.3624   0.5839   0.5783   1.3013   11.185   2.6479   9.9000   4.0769 1.284847 4.861293 
1 1 1   14    8   19 f   21.267   2.1411   4.5678   0.5368   3.8815   0.7730   6.1281   1.7573   19.332   1.9991   23.202   3.7868 -3.869751 4.282129 
1 1 1   14    8   20 o   16.729   2.8176   3.5402   0.6946   4.5377   1.2234   2.2299   1.6071   20.224   3.0246   13.235   4.7548 6.989655 5.635293 
1 1 1   14    9  -19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9  -18 o   7.0358   3.1737  -0.3003   0.9454  -0.3003   0.9454  ?   ?    7.0358   3.1737  ?   ?       ?      ? 
1 1 1   14    9  -17 o   15.372   2.8556   2.4899   0.4981   2.0687   0.6784   3.6535   1.8740   13.807   2.5529   16.937   5.1089 -3.130250 5.711227 
1 1 1   14    9  -16 o   11.192   2.5417   1.3569   0.5561   1.3569   0.5561  ?   ?    11.192   2.5417  ?   ?       ?      ? 
1 1 1   14    9  -15 o   47.547   1.6873   23.905   1.0229   25.708   1.6738   21.070   2.6303   50.300   1.6638   44.794   2.9360 5.506054 3.374688 
1 1 1   14    9  -14 o   29.637   1.3232   9.5800   0.4939   11.995   0.8619   6.3394   1.1567   34.479   1.2499   24.794   2.3326 9.685471 2.646370 
1 1 1   14    9  -13 o   34.590   1.1880   12.304   0.5684   14.870   1.1177   9.6482   1.1567   38.371   1.4565   30.808   1.8772 7.562975 2.375962 
1 1 1   14    9  -12 f   9.3092   2.0392   0.8954   0.2958   0.9787   0.6117   0.8175   0.5728   9.6703   2.9192   8.9481   2.8480 0.7221632 4.078356 
1 1 1   14    9  -11 o   34.935   1.0676   11.803   0.4967   9.8762   0.7952   15.009   1.3235   31.335   1.2689   38.535   1.7173 -7.200251 2.135214 
1 1 1   14    9  -10 o   22.275   1.0498   4.9151   0.3176   4.5321   0.5338   5.4775   0.7841   21.240   1.2567   23.309   1.6819 -2.068562 2.099568 
1 1 1   14    9   -9 f   27.621   1.0460   7.6762   0.4050   9.2701   0.8508   6.2282   0.7730   30.367   1.4009   24.876   1.5536 5.490917 2.091973 
1 1 1   14    9   -8 o   29.411   1.0460   8.3743   0.4169   6.8066   0.6840   10.822   1.0677   26.033   1.3137   32.788   1.6282 -6.754539 2.092062 
1 1 1   14    9   -7 o   17.590   1.3055   3.1004   0.3218   3.7981   0.7007   2.5080   0.5950   19.411   1.8048   15.768   1.8868 3.643451 2.611012 
1 1 1   14    9   -6 o   10.786   1.8174   1.2027   0.2758   1.7294   0.6228   0.7841   0.4949   12.837   2.5155   8.7341   2.6237 4.103120 3.634754 
1 1 1   14    9   -5 o   24.101   0.9656   5.9014   0.3236   6.8399   0.6284   4.9047   0.6673   26.111   1.2033   22.091   1.5104 4.020586 1.931102 
1 1 1   14    9   -4 o   31.471   1.0599   9.9614   0.4696   11.328   0.9620   8.6584   0.9176   33.588   1.4321   29.354   1.5629 4.234196 2.119823 
1 1 1   14    9   -3 o   49.019   1.3239   24.203   0.9139   24.390   1.7406   23.995   1.9241   49.237   1.7675   48.801   1.9713 0.4360275 2.647706 
1 1 1   14    9   -2 o   28.498   1.0116   8.1255   0.4040   9.9318   0.8675   6.5508   0.7563   31.456   1.3789   25.540   1.4806 5.916565 2.023250 
1 1 1   14    9   -1 o   19.826   1.0118   3.9749   0.2709   3.7814   0.6451   4.1151   0.4671   19.393   1.6631   20.259   1.1529 -0.8659649 2.023619 
1 1 1   14    9    0 o   51.197   1.2955   26.307   0.9346   24.818   1.7573   27.999   1.9964   49.665   1.7691   52.729   1.8931 -3.063362 2.591012 
1 1 1   14    9    1 o   37.731   1.1589   14.268   0.6167   13.024   1.1678   15.660   1.3068   35.995   1.6221   39.466   1.6556 -3.470615 2.317851 
1 1 1   14    9    2 o   12.473   1.4466   1.6855   0.2309   1.1344   0.5172   2.1298   0.4171   10.381   2.5140   14.565   1.4318 -4.183748 2.893141 
1 1 1   14    9    3 o   61.771   1.5182   38.497   1.3262   38.226   2.6359   38.771   2.6692   61.554   2.1411   61.988   2.1530 -0.4341660 3.036443 
1 1 1   14    9    4 o   35.763   1.0500   11.962   0.4969   8.4359   0.7785   18.184   1.3735   28.993   1.3426   42.533   1.6147 -13.54010 2.099970 
1 1 1   14    9    5 o   31.259   0.9686   9.6379   0.4213   11.861   0.9787   7.9577   0.7396   34.363   1.4241   28.155   1.3134 6.207659 1.937297 
1 1 1   14    9    6 o   48.332   1.3169   23.568   0.8985   23.467   1.8573   23.662   1.7406   48.218   1.9260   48.447   1.7964 -0.2287483 2.633711 
1 1 1   14    9    7 f   54.835   1.4679   30.365   1.1336   29.984   2.1465   30.791   2.4023   54.499   1.9693   55.170   2.1772 -0.6701698 2.935710 
1 1 1   14    9    8 o   37.772   1.1260   14.349   0.5999   15.965   1.2401   12.835   1.1622   39.837   1.5565   35.708   1.6274 4.128891 2.251903 
1 1 1   14    9    9 o   14.872   1.5836   2.1770   0.3180   1.8852   0.5227   2.6303   0.8119   13.663   1.9129   16.081   2.5244 -2.418107 3.167272 
1 1 1   14    9   10 o   56.675   1.5996   32.542   1.2611   32.081   2.2744   33.115   2.8305   56.309   2.0196   57.041   2.4811 -0.7315903 3.199169 
1 1 1   14    9   11 o   41.240   1.3348   17.028   0.7626   15.565   1.3346   18.979   1.7795   39.246   1.7003   43.233   2.0580 -3.986717 2.669554 
1 1 1   14    9   12 o   10.138   1.9969   1.0679   0.2801   1.0288   0.4449   1.1344   0.7563   9.8458   2.2987   10.430   3.2659 -0.5841303 3.993762 
1 1 1   14    9   13 o   10.792   2.0987   1.2376   0.3215   1.2012   0.5450   1.2901   0.7841   10.588   2.5910   10.995   3.3022 -0.4067936 4.197410 
1 1 1   14    9   14 o   16.448   1.6948   2.9885   0.3435   3.5757   0.5895   2.1688   0.8230   18.777   1.5696   14.120   3.0042 4.657118 3.389544 
1 1 1   14    9   15 o   7.3494   2.1785   0.1039   0.3042  -0.1891   0.4282   0.8230   1.0510   4.7729   2.1453   9.9259   3.7923 -5.152964 4.357044 
1 1 1   14    9   16 o   25.025   1.4105   6.6953   0.4657   8.1023   0.8397   4.9437   1.0455   28.248   1.4863   21.802   2.3976 6.445911 2.820928 
1 1 1   14    9   17 o   10.650   2.6493   1.1789   0.4898   1.3179   0.8119   0.9676   1.2345   10.873   3.3797   10.428   4.0808 0.4451017 5.298631 
1 1 1   14    9   18 o   30.173   2.4123   10.510   0.8429   11.578   1.3068   8.5694   2.3745   33.431   1.9545   26.915   4.4111 6.515833 4.824665 
1 1 1   14    9   19 o   30.622   2.2518   9.9763   1.3791   9.9763   1.3791  ?   ?    30.622   2.2518  ?   ?       ?      ? 
1 1 1   14   10  -17 o   12.113   4.5781   0.0000   0.0000  ?   ?    1.7183   1.5181  ?   ?    12.113   4.5781      ?      ? 
1 1 1   14   10  -16 o   28.083   2.0789   8.2701   0.6800   7.7908   0.9954   9.3034   2.1465   27.492   1.8103   28.674   3.7430 -1.181597 4.157782 
1 1 1   14   10  -15 o   15.674   2.7522   2.8961   0.4873   3.1697   0.6506   2.0798   1.9408   17.578   1.8507   13.771   5.1839 3.807253 5.504367 
1 1 1   14   10  -14 o   18.714   2.0664   3.8103   0.4664   3.9705   0.7396   3.5367   1.2623   19.691   1.8780   17.738   3.6814 1.952988 4.132754 
1 1 1   14   10  -13 o   12.478   2.8253   1.6430   0.5253   1.5849   0.8063   1.7517   1.5070   12.015   3.2691   12.942   4.6089 -0.9270658 5.650558 
1 1 1   14   10  -12 f   29.477   1.0010   8.6215   0.4025   7.7464   0.6784   9.8984   0.9898   27.715   1.2240   31.240   1.5843 -3.525227 2.001996 
1 1 1   14   10  -11 o   23.996   1.0565   5.6696   0.3472   4.7768   0.5839   6.9790   0.8564   21.755   1.3420   26.237   1.6320 -4.482538 2.112915 
1 1 1   14   10  -10 o   28.760   1.0459   8.2027   0.4184   6.8733   0.7340   9.9652   0.9732   26.110   1.4057   31.411   1.5491 -5.301296 2.091792 
1 1 1   14   10   -9 f   49.755   1.3288   24.413   0.8864   21.515   1.4458   29.006   2.2911   46.153   1.5663   53.356   2.1470 -7.202667 2.657633 
1 1 1   14   10   -8 o   41.996   1.2042   16.323   0.6407   12.462   0.9565   24.157   1.9408   35.186   1.3592   48.806   1.9883 -13.62016 2.408431 
1 1 1   14   10   -7 o   37.629   1.1480   14.077   0.5988   12.634   1.0455   16.010   1.4014   35.430   1.4754   39.829   1.7592 -4.398811 2.295994 
1 1 1   14   10   -6 o   8.6182   1.8938   0.6889   0.2842   0.1557   0.6006   1.1678   0.5394   6.7334   2.7707   10.503   2.5825 -3.769667 3.787639 
1 1 1   14   10   -5 o   11.578   1.5944   1.3425   0.2576   0.5283   0.4393   2.4969   0.6228   7.4362   2.4988   15.719   1.9811 -8.282736 3.188854 
1 1 1   14   10   -4 o   61.241   1.6059   38.033   1.3871   38.710   2.6804   37.308   2.8750   61.842   2.1671   60.640   2.3705 1.201328 3.211820 
1 1 1   14   10   -3 f   47.041   1.2799   22.106   0.8443   26.303   1.8685   18.646   1.5404   51.073   1.8292   43.009   1.7908 8.064758 2.559847 
1 1 1   14   10   -2 o   21.307   0.9466   4.5964   0.2817   4.0650   0.5895   5.0827   0.5394   20.109   1.4656   22.505   1.1984 -2.396141 1.893221 
1 1 1   14   10   -1 o  104.580   2.5350  112.742   3.7477  115.495   7.6629  110.106   7.3349  105.797   3.6215  103.364   3.5481 2.433472 5.069939 
1 1 1   14   10    0 o   62.184   1.5374   38.786   1.3398   34.834   2.4301   43.642   2.9862   58.716   2.0694   65.652   2.2743 -6.935806 3.074856 
1 1 1   14   10    1 o   25.695   0.9840   6.4911   0.3481   9.1255   0.8175   4.5377   0.6061   30.141   1.3560   21.250   1.4262 8.891689 1.968002 
1 1 1   14   10    2 o   36.465   1.0410   12.858   0.5162   17.011   1.3124   10.165   0.8508   41.116   1.5959   31.814   1.3372 9.302671 2.082086 
1 1 1   14   10    3 o   47.795   1.2419   22.976   0.8379   24.468   1.7573   21.615   1.6015   49.270   1.7833   46.320   1.7288 2.950199 2.483724 
1 1 1   14   10    4 o   15.074   1.9168   2.3706   0.3660   2.4134   0.5950   2.3022   0.9509   15.461   1.9242   14.686   3.3158 0.7752848 3.833687 
1 1 1   14   10    5 o   42.091   1.1298   17.784   0.6706   16.433   1.2679   19.302   1.4236   40.404   1.5690   43.779   1.6259 -3.375183 2.259500 
1 1 1   14   10    6 o   15.241   1.1703   2.3642   0.2482   2.0575   0.5227   2.6414   0.4727   14.278   1.8306   16.205   1.4585 -1.926863 2.340520 
1 1 1   14   10    7 o   37.220   1.0882   13.591   0.5591   10.872   0.9565   17.417   1.3457   32.868   1.4550   41.571   1.6186 -8.702793 2.176447 
1 1 1   14   10    8 o   24.924   1.1903   6.3959   0.4064   7.3682   0.7563   5.2662   0.8786   27.050   1.3979   22.797   1.9270 4.252777 2.380687 
1 1 1   14   10    9 o   29.685   1.1378   8.6710   0.4573   7.5740   0.7563   10.349   1.1567   27.414   1.3794   31.956   1.8098 -4.541855 2.275508 
1 1 1   14   10   10 o   59.508   1.5096   35.361   1.2131   32.053   2.0131   40.378   3.0529   56.241   1.7897   62.775   2.4317 -6.533451 3.019244 
1 1 1   14   10   11 o   23.840   1.3958   6.0395   0.4293   6.9790   0.7340   4.7157   1.0343   26.285   1.3963   21.394   2.4174 4.891312 2.791641 
1 1 1   14   10   12 o   8.4841   2.4439   0.3998   0.3828   0.5116   0.5283   0.1057   1.3902   7.5601   2.7251   9.4081   4.0577 -1.847944 4.887869 
1 1 1   14   10   13 o   12.830   2.3909   1.8301   0.4566   2.4412   0.6673   0.5060   1.4458   15.416   2.1643   10.243   4.2639 5.173403 4.781781 
1 1 1   14   10   14 o   21.694   1.7327   4.9488   0.4514   5.0660   0.6896   4.7268   1.3068   22.327   1.5442   21.062   3.1024 1.265528 3.465435 
1 1 1   14   10   15 o   30.591   1.9956   10.526   0.7006   11.884   1.0844   8.0467   1.9797   34.149   1.5877   27.032   3.6617 7.117418 3.991131 
1 1 1   14   10   16 o   20.663   2.8304   4.8747   0.7763   4.3542   1.3013   5.6443   1.9241   19.892   3.2709   21.434   4.6203 -1.542189 5.660865 
1 1 1   14   10   17 o   10.002   3.0265   0.5426   0.7307  -0.0111   1.2345   1.3457   1.7906   8.3558   3.7044   11.649   4.7872 -3.292760 6.053072 
1 1 1   14   11  -15 o   19.975   3.2433   4.4654   1.2957   4.4654   1.2957  ?   ?    19.975   3.2433  ?   ?       ?      ? 
1 1 1   14   11  -14 o   9.4671   2.6458   0.7315   0.5254   0.8397   0.9787   0.6061   1.1344   9.5673   3.6583   9.3670   3.8234 0.2003078 5.291633 
1 1 1   14   11  -13 o   11.155   2.6185   1.3540   0.4806   1.2234   0.9064   1.5014   1.0232   10.675   3.5893   11.635   3.8135 -0.9606171 5.236967 
1 1 1   14   11  -12 o   29.756   1.5819   9.4550   0.6292   11.250   1.1455   7.2681   1.3958   33.195   1.7255   26.316   2.6520 6.878517 3.163892 
1 1 1   14   11  -11 o   12.422   2.3022   1.7202   0.4354   0.9287   0.9620   2.3745   0.7952   9.9941   3.6701   14.849   2.7805 -4.855095 4.604396 
1 1 1   14   11  -10 o   13.094   2.0498   1.8553   0.3677   1.9241   0.7952   1.7962   0.6840   13.282   3.0552   12.906   2.7334 0.3760986 4.099506 
1 1 1   14   11   -9 o   27.297   1.0256   7.3397   0.3781   6.4284   0.6228   8.7473   0.9620   25.244   1.2336   29.350   1.6389 -4.106001 2.051281 
1 1 1   14   11   -8 o   36.184   1.0243   12.842   0.5008   11.033   0.8230   15.654   1.2790   33.080   1.2440   39.289   1.6277 -6.209267 2.048631 
1 1 1   14   11   -7 o   33.197   1.1126   10.996   0.5028   10.254   0.8508   12.067   1.2290   31.897   1.3337   34.497   1.7812 -2.599771 2.225208 
1 1 1   14   11   -6 o   44.033   1.3205   19.785   0.8147   16.805   1.6349   22.744   1.6238   40.659   2.0105   47.407   1.7126 -6.748070 2.641053 
1 1 1   14   11   -5 o   25.728   1.3598   6.8975   0.4617   5.8223   1.1011   7.6741   0.7952   23.871   2.3063   27.585   1.4414 -3.714046 2.719640 
1 1 1   14   11   -4 o   48.583   1.3146   23.932   0.9005   23.934   1.7239   23.929   1.8852   48.616   1.7730   48.550   1.9415 0.6605148E-01 2.629204 
1 1 1   14   11   -3 o   46.949   1.2888   22.325   0.8542   22.527   1.6572   22.110   1.7628   47.189   1.7559   46.709   1.8870 0.4804840 2.577581 
1 1 1   14   11   -2 f   55.653   1.3849   31.390   1.0899   30.791   2.1632   31.998   2.1966   55.117   1.9624   56.189   1.9546 -1.072632 2.769740 
1 1 1   14   11   -1 o   31.169   1.0056   9.3695   0.4259   6.4674   0.7062   13.780   1.0733   25.348   1.3931   36.990   1.4507 -11.64206 2.011297 
1 1 1   14   11    0 o   43.581   1.1510   18.809   0.6953   22.494   1.6405   16.099   1.2067   47.191   1.7381   39.972   1.5095 7.218861 2.302077 
1 1 1   14   11    1 o   17.571   1.2870   3.1194   0.3191   3.1920   0.6673   3.0529   0.6117   17.760   1.8786   17.382   1.7596 0.3785000 2.573988 
1 1 1   14   11    2 o   47.915   1.2272   22.800   0.8154   27.021   1.9185   19.680   1.4180   51.668   1.8566   44.162   1.6055 7.506226 2.454477 
1 1 1   14   11    3 o   58.873   1.4735   35.114   1.2225   32.804   2.2967   37.742   2.6136   56.839   2.0203   60.908   2.1456 -4.069130 2.947070 
1 1 1   14   11    4 o   51.816   1.3987   26.840   0.9998   23.995   1.7239   30.769   2.3801   48.679   1.7707   54.953   2.1656 -6.274155 2.797315 
1 1 1   14   11    5 o   61.902   1.7308   38.894   1.4701   36.713   2.5358   41.902   3.4978   60.046   2.1115   63.757   2.7431 -3.711224 3.461638 
1 1 1   14   11    6 o   17.136   1.1007   2.9553   0.2643   3.6146   0.5672   2.3801   0.4949   18.925   1.4986   15.346   1.6125 3.579278 2.201355 
1 1 1   14   11    7 o   10.509   1.6008   1.1828   0.2331   0.8619   0.5116   1.4514   0.4282   9.0558   2.6547   11.963   1.7896 -2.907398 3.201596 
1 1 1   14   11    8 o   52.911   1.3072   28.300   0.9630   26.526   1.7183   30.563   2.1910   51.120   1.6807   54.703   2.0026 -3.582718 2.614427 
1 1 1   14   11    9 f   34.729   1.1098   12.086   0.5247   11.333   0.8897   13.168   1.2790   33.495   1.3282   35.963   1.7782 -2.467358 2.219501 
1 1 1   14   11   10 o   30.898   1.2826   9.5781   0.5283   8.9976   0.8675   10.482   1.3513   29.819   1.4546   31.978   2.1129 -2.158453 2.565195 
1 1 1   14   11   11 o   14.971   2.2567   2.4977   0.4513   2.8528   0.7674   1.9908   1.0955   16.620   2.3086   13.321   3.8782 3.299325 4.513315 
1 1 1   14   11   12 o   13.144   2.6947   1.8740   0.6840   1.8740   0.6840  ?   ?    13.144   2.6947  ?   ?       ?      ? 
1 1 1   14   11   13 o   15.849   2.6235   2.9770   0.5557   3.4867   0.8675   2.0687   1.5459   18.270   2.3741   13.427   4.6791 4.843912 5.246932 
1 1 1   14   11   14 o   19.919   2.9188   5.2421   0.6900   6.3450   1.0232   2.9584   2.1187   24.692   2.0719   15.145   5.4576 9.547029 5.837697 
1 1 1   14   11   15 o   22.879   2.6693   6.2840   0.6837   6.6953   1.0399   5.4942   1.9964   25.277   2.0570   20.482   4.9264 4.794830 5.338631 
1 1 1   14   12  -13 o   11.859   2.8387   1.6792   0.5665   1.7183   1.0677   1.6349   1.2067   11.974   3.8955   11.745   4.1301 0.2285213 5.677375 
1 1 1   14   12  -12 o   9.5079   2.7936   0.4939   0.6284   0.0779   1.3179   0.8731   1.2012   8.8982   3.8946   10.118   4.0060 -1.219506 5.587132 
1 1 1   14   12  -11 o   21.656   1.8616   5.1910   0.5196   3.1642   1.0121   7.3293   1.0677   16.775   3.1330   26.537   2.0117 -9.762241 3.723299 
1 1 1   14   12  -10 o   30.944   1.6034   9.9855   0.6876   10.449   1.2568   9.4258   1.5181   31.877   1.9713   30.011   2.5293 1.866514 3.206752 
1 1 1   14   12   -9 o   26.834   1.4293   7.3999   0.5331   7.4739   1.1956   7.3404   0.9620   26.875   2.2243   26.792   1.7954 0.8383560E-01 2.858516 
1 1 1   14   12   -8 o   42.817   1.5300   18.338   0.9016   14.508   1.5293   23.840   2.1966   37.599   2.0336   48.035   2.2864 -10.43557 3.059959 
1 1 1   14   12   -7 o   29.125   1.3910   8.6345   0.5701   7.4683   1.0677   9.9707   1.2234   27.022   1.9756   31.229   1.9588 -4.206553 2.782054 
1 1 1   14   12   -6 o   16.933   2.2222   3.3808   0.4813   1.7406   1.1177   4.6211   0.8453   12.604   3.9751   21.263   1.9877 -8.658613 4.444351 
1 1 1   14   12   -5 o   29.349   1.1752   8.8121   0.4824   10.176   0.9565   7.4238   0.9732   31.698   1.5088   27.000   1.8021 4.697248 2.350312 
1 1 1   14   12   -4 o   44.546   1.1873   19.967   0.7410   23.133   1.6572   17.406   1.3402   47.683   1.7377   41.408   1.6183 6.275055 2.374508 
1 1 1   14   12   -3 o   27.067   0.9971   7.3956   0.3700   7.5072   0.8675   7.3126   0.6451   27.203   1.5945   26.932   1.1976 0.2708111 1.994176 
1 1 1   14   12   -2 o   45.106   1.2120   20.687   0.7617   20.520   1.6850   20.826   1.3902   44.868   1.8777   45.344   1.5330 -0.4765587 2.423991 
1 1 1   14   12   -1 o   33.714   0.9072   11.301   0.4266   13.441   0.9787   9.6482   0.7563   36.489   1.3411   30.940   1.2222 5.548977 1.814491 
1 1 1   14   12    0 o   24.553   1.0625   5.8981   0.3576   7.8353   0.8842   4.5822   0.6006   27.809   1.5897   21.296   1.4101 6.513092 2.124995 
1 1 1   14   12    1 o   12.459   1.7796   1.9052   0.3151   0.2892   0.8063   2.9417   0.5172   7.8704   3.2198   17.048   1.5168 -9.177824 3.559144 
1 1 1   14   12    2 o   35.388   1.1353   12.827   0.5589   10.132   1.1122   15.548   1.1233   31.564   1.7618   39.212   1.4324 -7.648039 2.270599 
1 1 1   14   12    3 o   46.210   1.0955   21.636   0.7156   20.815   1.4014   22.494   1.4625   45.315   1.5462   47.105   1.5524 -1.790089 2.191088 
1 1 1   14   12    4 o   26.213   1.0329   7.0527   0.3669   4.4376   0.6896   10.026   0.7841   20.902   1.6495   31.524   1.2436 -10.62186 2.065788 
1 1 1   14   12    5 o   38.703   1.1754   15.361   0.6300   16.716   1.1678   13.774   1.3680   40.649   1.4364   36.757   1.8609 3.892906 2.350779 
1 1 1   14   12    6 o   24.656   0.9382   6.1454   0.3267   5.8779   0.6617   6.4062   0.6451   24.117   1.3719   25.195   1.2802 -1.077507 1.876431 
1 1 1   14   12    7 o   34.083   1.1633   11.799   0.5593   11.767   1.0733   11.834   1.1678   34.057   1.5757   34.110   1.7118 -0.5252838E-01 2.326612 
1 1 1   14   12    8 o   27.127   1.1978   7.4245   0.4544   6.7009   0.8175   8.3303   1.0232   25.680   1.5916   28.573   1.7905 -2.892391 2.395662 
1 1 1   14   12    9 o   8.2123   2.2159   0.1507   0.3879  -0.6673   0.6451   1.3847   0.9732   5.1183   2.4102   11.306   3.7191 -6.188061 4.431761 
1 1 1   14   12   10 o   9.0889   2.4525   0.6525   0.4488   0.9454   0.7897   0.2669   1.0399   9.6510   3.3460   8.5269   3.5865 1.124053 4.904930 
1 1 1   14   12   11 o   26.215   1.9950   7.4698   0.7304   6.5841   1.5126   8.2969   1.4125   24.511   3.0855   27.918   2.5296 -3.407467 3.989918 
1 1 1   14   12   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   12   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13  -11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13  -10 o   24.963   1.6789   6.6861   0.5829   6.0558   1.2456   7.2403   1.0955   23.675   2.6307   26.252   2.0865 -2.576954 3.357710 
1 1 1   14   13   -9 o   26.770   1.4555   7.5098   0.5421   5.8946   1.0677   9.1755   1.1011   23.722   2.2505   29.818   1.8463 -6.096363 2.910921 
1 1 1   14   13   -8 o   18.546   1.8448   3.8790   0.4346   2.3968   0.9009   5.2606   0.8397   14.537   3.1857   22.555   1.8614 -8.018750 3.689693 
1 1 1   14   13   -7 o   21.118   2.6499   5.3856   0.6086   4.2207   1.8518   5.9557   0.9064   18.223   4.9523   24.013   1.8874 -5.789768 5.299752 
1 1 1   14   13   -6 o   9.8169   2.6452   0.7209   0.4472   1.7016   1.3791   0.2502   0.6617   12.497   4.4131   7.1367   2.9178 5.360348 5.290465 
1 1 1   14   13   -5 o   10.077   2.4120   1.0116   0.3914   1.4570   0.9954   0.7229   0.6451   11.544   3.7613   8.6092   3.0204 2.934791 4.823940 
1 1 1   14   13   -4 o   20.094   1.8620   4.5152   0.4579   3.2253   1.0899   5.4497   0.7897   17.079   3.3090   23.108   1.7086 -6.029634 3.724090 
1 1 1   14   13   -3 o   17.881   1.7658   3.4269   0.3465   3.2198   1.0733   3.5256   0.5116   17.105   3.2545   18.657   1.3710 -1.552265 3.531524 
1 1 1   14   13   -2 o   16.157   1.9506   2.9621   0.3738   2.1799   0.9898   3.4366   0.6006   13.937   3.5425   18.377   1.6341 -4.440130 3.901197 
1 1 1   14   13   -1 o   12.473   2.2650   1.7347   0.3346   1.1233   1.3013   1.9463   0.4504   11.113   4.2273   13.833   1.6281 -2.719562 4.530014 
1 1 1   14   13    0 o   27.367   1.7704   7.4470   0.5037   8.6250   1.8685   7.0123   0.6896   28.397   3.2899   26.336   1.3091 2.061083 3.540786 
1 1 1   14   13    1 o   29.712   1.3258   9.0955   0.5389   8.5471   1.2345   9.5203   0.9565   28.811   2.1425   30.614   1.5621 -1.803480 2.651510 
1 1 1   14   13    2 o   37.068   1.3650   14.276   0.6958   12.351   1.5181   15.904   1.2846   34.598   2.1940   39.537   1.6245 -4.938980 2.729927 
1 1 1   14   13    3 o   29.390   1.4408   9.3558   0.5518   6.0392   1.1900   12.223   1.0288   24.078   2.4712   34.702   1.4823 -10.62380 2.881634 
1 1 1   14   13    4 o   28.609   1.3976   8.3166   0.4956   8.7362   1.4180   8.0911   0.7618   28.952   2.4489   28.265   1.3477 0.6874943 2.795255 
1 1 1   14   13    5 o   19.000   1.7286   3.7626   0.4222   3.7592   1.1177   3.7647   0.6784   18.809   2.9713   19.192   1.7675 -0.3826332 3.457286 
1 1 1   14   13    6 o   25.427   1.9646   6.9717   0.6703   5.9224   1.5348   7.7853   1.1900   23.425   3.2760   27.429   2.1693 -4.004425 3.929128 
1 1 1   14   13    7 f   25.991   1.8324   6.8302   0.5938   8.5082   1.7628   5.9780   0.8953   27.912   3.1577   24.069   1.8599 3.843815 3.664782 
1 1 1   14   13    8 o   13.900   2.5102   2.2536   0.5060   1.6349   1.0010   2.8861   1.0232   11.887   3.7631   15.913   3.3232 -4.026473 5.020412 
1 1 1   14   13    9 o   16.439   2.2505   3.4543   0.4932   1.1789   1.2067   5.0271   0.8341   10.824   4.0844   22.054   1.8911 -11.23001 4.500991 
1 1 1   14   13   10 o   12.456   3.2033   1.8363   0.7474   2.2077   1.3068   1.3402   1.7461   13.307   4.3086   11.605   4.7413 1.701203 6.406575 
1 1 1   14   13   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   14    0 o   20.007   2.8035   4.6220   0.7823   2.1187   1.6015   7.0123   1.5293   14.055   4.7710   25.959   2.9455 -11.90346 5.607043 
1 1 1   14   14    1 f   10.616   2.7941   1.0815   0.5743   0.5728   1.4014   1.4347   0.9732   9.9376   4.1708   11.295   3.7191 -1.357227 5.588136 
1 1 1   14   14    2 o   21.594   2.2484   5.3522   0.5349   4.4765   1.5682   5.8056   0.8119   19.408   4.1602   23.780   1.7071 -4.371981 4.496841 
1 1 1   14   14    3 o   27.671   1.4619   7.4432   0.5104   10.065   1.5237   6.1226   0.7674   30.874   2.4676   24.469   1.5681 6.404783 2.923730 
1 1 1   14   14    4 o   11.080   2.5288   1.3425   0.4224   1.3680   1.2234   1.3291   0.6451   11.271   4.1387   10.888   2.9068 0.3830099 5.057502 
1 1 1   14   14    5 o   18.429   2.7966   4.0870   0.7059   3.9149   1.4848   4.2430   1.3457   17.828   4.2236   19.030   3.6667 -1.202156 5.593175 
1 1 1   14   14    6 o   23.696   1.8969   6.2784   0.5936   4.9047   1.3457   7.3627   1.0621   20.887   3.2215   26.505   2.0037 -5.617620 3.793743 
1 1 1   14   14    7 o   12.999   2.4844   0.0000   0.0000  ?   ?    1.8685   0.6228  ?   ?    12.999   2.4844      ?      ? 
1 1 1   15    0  -25 o   27.153   3.3832   8.0911   1.7906   8.0911   1.7906   8.0911   1.7906   27.153   3.3832   27.153   3.3832 -0.000000 0.000000 
1 1 1   15    0  -24 f   12.428   5.2417   2.3411   1.3068   2.3411   1.3068   2.3411   1.3068   12.428   5.2417   12.428   5.2417 -0.000000 0.000000 
1 1 1   15    0  -23 o   26.260   2.0030   7.0957   1.0399   7.0957   1.0399   7.0957   1.0399   26.260   2.0030   26.260   2.0030 -0.000000 0.000000 
1 1 1   15    0  -22 o   11.214   3.4652   1.6015   0.6784   1.6015   0.6784   1.6015   0.6784   11.214   3.4652   11.214   3.4652 -0.000000 0.000000 
1 1 1   15    0  -21 o   53.549   1.9528   29.011   2.0853   29.011   2.0853   29.011   2.0853   53.549   1.9528   53.549   1.9528 -0.000000 0.000000 
1 1 1   15    0  -20 o   3.4885   2.3553  -0.1724   0.4616  -0.1724   0.4616  -0.1724   0.4616   3.4885   2.3553   3.4885   2.3553 -0.000000 0.000000 
1 1 1   15    0  -19 o   39.594   1.8414   15.843   1.4514   15.843   1.4514   15.843   1.4514   39.594   1.8414   39.594   1.8414 -0.000000 0.000000 
1 1 1   15    0  -18 o   23.760   1.7509   5.7556   0.8230   5.7556   0.8230   5.7556   0.8230   23.760   1.7509   23.760   1.7509 -0.000000 0.000000 
1 1 1   15    0  -17 o   13.023   3.1293   1.9741   0.7062   1.9741   0.7062   1.9741   0.7062   13.023   3.1293   13.023   3.1293 -0.000000 0.000000 
1 1 1   15    0  -16 o   5.2517   3.1229   0.3170   0.5617   0.3170   0.5617   0.3170   0.5617   5.2517   3.1229   5.2517   3.1229 -0.000000 0.000000 
1 1 1   15    0  -15 o   59.071   2.4854   35.206   2.9250   35.206   2.9250   35.206   2.9250   59.071   2.4854   59.071   2.4854 -0.000000 0.000000 
1 1 1   15    0  -14 o   22.815   1.7509   5.3051   0.7897   5.3051   0.7897   5.3051   0.7897   22.815   1.7509   22.815   1.7509 -0.000000 0.000000 
1 1 1   15    0  -13 o   15.018   1.7825   2.3523   0.5227   2.3523   0.5227   2.3523   0.5227   15.018   1.7825   15.018   1.7825 -0.000000 0.000000 
1 1 1   15    0  -12 o   31.240   1.8196   9.8706   1.1289   9.8706   1.1289   9.8706   1.1289   31.240   1.8196   31.240   1.8196 -0.000000 0.000000 
1 1 1   15    0  -11 o   48.730   2.2180   23.934   2.1521   23.934   2.1521   23.934   2.1521   48.730   2.2180   48.730   2.2180 -0.000000 0.000000 
1 1 1   15    0  -10 o   5.5674   2.8881   0.4560   0.4115   0.4560   0.4115   0.4560   0.4115   5.5674   2.8881   5.5674   2.8881 -0.000000 0.000000 
1 1 1   15    0   -9 o   16.043   1.5518   2.6470   0.4894   2.6470   0.4894   2.6470   0.4894   16.043   1.5518   16.043   1.5518 -0.000000 0.000000 
1 1 1   15    0   -8 o  129.435   5.4753  169.569   14.119  169.569   14.119  169.569   14.119  129.435   5.4753  129.435   5.4753 -0.000000 0.000000 
1 1 1   15    0   -7 o  226.098   9.5428  523.377   42.986  523.377   42.986  523.377   42.986  226.098   9.5428  226.098   9.5428 -0.000000 0.000000 
1 1 1   15    0   -6 o  158.146   6.6306  253.300   20.892  253.300   20.892  253.300   20.892  158.146   6.6306  158.146   6.6306 -0.000000 0.000000 
1 1 1   15    0   -5 o   37.433   1.9196   14.130   1.4292   14.130   1.4292   14.130   1.4292   37.433   1.9196   37.433   1.9196 -0.000000 0.000000 
1 1 1   15    0   -4 o   77.048   3.2459   59.763   4.9826   59.763   4.9826   59.763   4.9826   77.048   3.2459   77.048   3.2459 -0.000000 0.000000 
1 1 1   15    0   -3 o  211.309   9.7100  454.822   40.851  454.822   40.851  454.822   40.851  211.309   9.7100  211.309   9.7100 -0.000000 0.000000 
1 1 1   15    0   -2 o  126.249   6.5072  161.528   16.338  161.528   16.338  161.528   16.338  126.249   6.5072  126.249   6.5072 -0.000000 0.000000 
1 1 1   15    0   -1 o   60.387   3.2194   36.824   3.8648   36.824   3.8648   36.824   3.8648   60.387   3.2194   60.387   3.2194 -0.000000 0.000000 
1 1 1   15    0    0 o   11.541   1.1785   1.3735   0.2669   1.3735   0.2669   1.3735   0.2669   11.541   1.1785   11.541   1.1785 -0.000000 0.000000 
1 1 1   15    0    1 o   77.524   3.2728   60.503   5.0549   60.503   5.0549   60.503   5.0549   77.524   3.2728   77.524   3.2728 -0.000000 0.000000 
1 1 1   15    0    2 o  144.132   6.0379  209.814   17.339  209.814   17.339  209.814   17.339  144.132   6.0379  144.132   6.0379 -0.000000 0.000000 
1 1 1   15    0    3 o  150.639   6.2827  229.271   18.857  229.271   18.857  229.271   18.857  150.639   6.2827  150.639   6.2827 -0.000000 0.000000 
1 1 1   15    0    4 o  179.377   7.4871  325.848   26.759  325.848   26.759  325.848   26.759  179.377   7.4871  179.377   7.4871 -0.000000 0.000000 
1 1 1   15    0    5 o  119.631   5.5173  144.662   13.140  144.662   13.140  144.662   13.140  119.631   5.5173  119.631   5.5173 -0.000000 0.000000 
1 1 1   15    0    6 o   45.965   2.0657   21.271   1.8907   21.271   1.8907   21.271   1.8907   45.965   2.0657   45.965   2.0657 -0.000000 0.000000 
1 1 1   15    0    7 o  200.278   9.2762  410.685   36.986  410.685   36.986  410.685   36.986  200.278   9.2762  200.278   9.2762 -0.000000 0.000000 
1 1 1   15    0    8 o   98.407   4.1496   97.733   8.1356   97.733   8.1356   97.733   8.1356   98.407   4.1496   98.407   4.1496 -0.000000 0.000000 
1 1 1   15    0    9 o   9.6031   2.8346   1.1344   0.4727   1.1344   0.4727   1.1344   0.4727   9.6031   2.8346   9.6031   2.8346 -0.000000 0.000000 
1 1 1   15    0   10 o   98.594   4.5499   98.350   8.9308   98.350   8.9308   98.350   8.9308   98.594   4.5499   98.594   4.5499 -0.000000 0.000000 
1 1 1   15    0   11 o   53.202   2.5949   28.572   2.7471   28.572   2.7471   28.572   2.7471   53.202   2.5949   53.202   2.5949 -0.000000 0.000000 
1 1 1   15    0   12 o   9.9966   2.7386   1.2012   0.4727   1.2012   0.4727   1.2012   0.4727   9.9966   2.7386   9.9966   2.7386 -0.000000 0.000000 
1 1 1   15    0   13 o  150.812   7.0125  233.458   21.054  233.458   21.054  233.458   21.054  150.812   7.0125  150.812   7.0125 -0.000000 0.000000 
1 1 1   15    0   14 o  102.149   5.1174  106.603   10.399  106.603   10.399  106.603   10.399  102.149   5.1174  102.149   5.1174 -0.000000 0.000000 
1 1 1   15    0   15 f   16.681   2.1677   2.8361   0.7229   2.8361   0.7229   2.8361   0.7229   16.681   2.1677   16.681   2.1677 -0.000000 0.000000 
1 1 1   15    0   16 o   60.176   2.6400   36.624   3.1642   36.624   3.1642   36.624   3.1642   60.176   2.6400   60.176   2.6400 -0.000000 0.000000 
1 1 1   15    0   17 o   49.401   2.0337   24.624   2.0019   24.624   2.0019   24.624   2.0019   49.401   2.0337   49.401   2.0337 -0.000000 0.000000 
1 1 1   15    0   18 o   10.698   3.6125   1.4903   0.6896   1.4903   0.6896   1.4903   0.6896   10.698   3.6125   10.698   3.6125 -0.000000 0.000000 
1 1 1   15    0   19 o   45.322   1.8347   20.726   1.6572   20.726   1.6572   20.726   1.6572   45.322   1.8347   45.322   1.8347 -0.000000 0.000000 
1 1 1   15    0   20 o   16.136   2.2616   2.7026   0.7118   2.7026   0.7118   2.7026   0.7118   16.136   2.2616   16.136   2.2616 -0.000000 0.000000 
1 1 1   15    0   21 o   20.237   1.8997   4.2319   0.7563   4.2319   0.7563   4.2319   0.7563   20.237   1.8997   20.237   1.8997 -0.000000 0.000000 
1 1 1   15    0   22 o   7.5832   3.7909   0.8842   0.6951   0.8842   0.6951   0.8842   0.6951   7.5832   3.7909   7.5832   3.7909 -0.000000 0.000000 
1 1 1   15    0   23 o   25.991   3.7055   7.2459   1.8685   7.2459   1.8685   7.2459   1.8685   25.991   3.7055   25.991   3.7055 -0.000000 0.000000 
1 1 1   15    0   24 o   29.195   2.1372   8.7974   1.2345   8.7974   1.2345   8.7974   1.2345   29.195   2.1372   29.195   2.1372 -0.000000 0.000000 
1 1 1   15    0   25 o   6.6192   4.4324  -0.1724   1.5737  -0.1724   1.5737  -0.1724   1.5737   6.6192   4.4324   6.6192   4.4324 -0.000000 0.000000 
1 1 1   15    1  -25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1  -24 f   8.9058   2.7784   0.0241   0.6789   0.2947   1.1845  -0.3392   1.5904   8.8361   3.7763   8.9755   4.0764 -0.1394339 5.556758 
1 1 1   15    1  -23 o   20.559   2.6137   4.6284   0.6961   5.0271   1.7739   4.3709   1.1455   20.764   4.4052   20.353   2.8142 0.4114113 5.227371 
1 1 1   15    1  -22 o   14.580   2.2404   2.3254   0.4454   2.2466   0.9787   2.3912   0.8175   14.249   3.4633   14.911   2.8431 -0.6622276 4.480808 
1 1 1   15    1  -21 o   13.550   1.8429   1.9542   0.3433   1.1011   0.6451   2.9250   0.7340   10.179   2.9799   16.920   2.1691 -6.740852 3.685814 
1 1 1   15    1  -20 o   38.672   1.2826   15.072   0.6974   13.897   1.2901   16.455   1.5181   37.059   1.7406   40.286   1.8842 -3.226318 2.565160 
1 1 1   15    1  -19 o   32.757   1.2383   10.749   0.5689   13.018   1.2401   8.8252   1.0510   35.934   1.7255   29.579   1.7766 6.354755 2.476613 
1 1 1   15    1  -18 o   39.250   1.3814   15.481   0.7584   14.775   1.3791   16.344   1.6850   38.288   1.8010   40.213   2.0951 -1.924919 2.762757 
1 1 1   15    1  -17 o   27.803   1.2014   7.7793   0.4711   8.6250   0.9620   6.9678   0.9231   29.290   1.6423   26.316   1.7539 2.973598 2.402730 
1 1 1   15    1  -16 o   15.247   1.4091   2.3576   0.2977   2.4913   0.5450   2.1966   0.6562   15.741   1.7311   14.754   2.2238 0.9865694 2.818112 
1 1 1   15    1  -15 o   37.737   1.2187   13.949   0.6354   17.823   1.5237   11.177   1.0899   42.110   1.8092   33.364   1.6334 8.746510 2.437450 
1 1 1   15    1  -14 o   36.181   1.2313   12.861   0.6172   10.671   1.0677   15.860   1.4625   32.616   1.6368   39.745   1.8399 -7.129490 2.462552 
1 1 1   15    1  -13 o  100.481   2.8881  101.114   4.0242  118.737   9.4536   88.052   7.0068  107.842   4.3830   93.120   3.7622 14.72267 5.776281 
1 1 1   15    1  -12 f   84.160   2.7064   68.766   3.0397   87.913   8.0689   57.194   4.8769   93.026   4.3369   75.294   3.2386 17.73165 5.412704 
1 1 1   15    1  -11 o   90.380   3.0752   81.856   3.7896   76.602   6.4395   89.370   9.2089   87.074   3.6977   93.686   4.9148 -6.611183 6.150471 
1 1 1   15    1  -10 o   35.377   1.2381   12.480   0.6160   11.444   1.1400   13.697   1.3402   33.793   1.6867   36.962   1.8129 -3.169594 2.476232 
1 1 1   15    1   -9 o  162.122   5.1075  270.643   11.701  283.396   23.473  257.966   23.334  166.030   7.0688  158.215   7.3740 7.814697 10.21491 
1 1 1   15    1   -8 o   93.488   2.8080   87.052   3.6630   99.963   8.3636   76.991   6.5174   99.538   4.2012   87.438   3.7269 12.10027 5.616040 
1 1 1   15    1   -7 o   46.028   1.5996   21.083   1.0336   23.667   2.2800   18.940   1.8907   48.585   2.3464   43.471   2.1747 5.113518 3.199166 
1 1 1   15    1   -6 o  127.584   3.9710  165.219   7.1577  171.365   14.191  158.964   14.442  130.030   5.4570  125.138   5.7703 4.891754 7.941979 
1 1 1   15    1   -5 o   61.033   2.0341   37.364   1.7548   38.304   3.5979   36.469   3.4255   61.780   2.9119   60.287   2.8410 1.492912 4.068243 
1 1 1   15    1   -4 o   72.387   2.3558   52.400   2.4003   56.744   5.1828   48.652   4.4710   75.159   3.4479   69.615   3.2112 5.543709 4.711671 
1 1 1   15    1   -3 o  163.144   5.2979  270.961   12.204  260.318   23.423  282.539   25.480  159.872   7.3254  166.417   7.6555 -6.544632 10.59571 
1 1 1   15    1   -2 o   31.259   1.1793   9.7782   0.5212   10.037   1.0566   9.5259   1.0288   31.668   1.6682   30.850   1.6674 0.8175869 2.358608 
1 1 1   15    1   -1 o   74.441   2.5824   55.605   2.7006   55.109   5.0493   56.176   5.8056   74.103   3.4069   74.778   3.8819 -0.6748581 5.164900 
1 1 1   15    1    0 o   77.849   2.6709   60.660   2.9304   68.266   6.2227   53.891   5.5387   82.446   3.7738   73.252   3.7806 9.193520 5.341734 
1 1 1   15    1    1 o  224.860   7.8597  525.269   24.934  539.532   48.513  510.187   51.299  228.360   10.622  221.360   11.587 6.999405 15.71931 
1 1 1   15    1    2 o  139.296   4.1213  192.478   7.9413  166.071   13.719  228.776   18.857  128.283   5.3471  150.309   6.2728 -22.02664 8.242515 
1 1 1   15    1    3 o   74.877   2.3272   56.311   2.4620   58.640   4.8992   53.958   4.9492   76.442   3.2045   73.312   3.3754 3.129509 4.654311 
1 1 1   15    1    4 o  119.584   3.5268  143.796   5.9369  154.888   12.801  134.202   11.072  123.827   5.1690  115.341   4.7996 8.485336 7.053686 
1 1 1   15    1    5 o  143.021   4.2480  206.284   8.5245  227.770   18.829  188.510   15.576  149.677   6.2900  136.364   5.7112 13.31290 8.495974 
1 1 1   15    1    6 o   29.330   1.1514   8.5436   0.4741   9.8261   1.0455   7.4794   0.8675   31.327   1.6686   27.333   1.5869 3.993948 2.302739 
1 1 1   15    1    7 o   76.617   2.3956   57.857   2.5480   71.669   5.9836   47.613   4.4376   84.404   3.5446   68.831   3.2236 15.57315 4.791203 
1 1 1   15    1    8 o  169.643   5.3391  295.596   12.728  288.462   23.745  303.837   27.432  167.728   7.0784  171.557   7.9950 -3.828247 10.67825 
1 1 1   15    1    9 o   91.254   2.9860   83.895   3.8421   79.254   7.2626   89.108   8.1579   88.608   4.0981   93.901   4.3439 -5.292931 5.971941 
1 1 1   15    1   10 o   23.445   1.0620   5.0809   0.3269   3.4978   0.5060   7.9688   0.9231   18.689   1.3538   28.200   1.6367 -9.510763 2.124080 
1 1 1   15    1   11 o   57.827   2.0467   33.401   1.6625   38.860   3.6424   28.817   3.0585   62.136   2.9310   53.517   2.8575 8.619926 4.093418 
1 1 1   15    1   12 o   96.545   3.1646   94.772   4.3198   96.065   8.7751   93.518   8.5082   97.180   4.5149   95.911   4.4355 1.268570 6.329120 
1 1 1   15    1   13 o   63.739   1.9420   40.974   1.7470   41.340   3.3810   40.584   3.6146   64.053   2.6392   63.425   2.8495 0.6282158 3.883975 
1 1 1   15    1   14 o   39.404   1.4146   15.663   0.7835   16.911   1.5237   14.342   1.6127   41.040   1.8564   37.769   2.1349 3.270382 2.829111 
1 1 1   15    1   15 o   64.902   2.0951   42.460   1.9132   48.519   4.1373   37.247   3.5590   69.177   2.9904   60.627   2.9352 8.550869 4.190173 
1 1 1   15    1   16 o   7.8520   2.1726   0.3306   0.3607  -0.0056   0.8008   0.6061   0.6562   7.2776   3.1074   8.4264   3.0372 -1.148760 4.345191 
1 1 1   15    1   17 o   32.986   1.4522   10.503   0.6452   8.3970   1.0455   13.897   1.6850   28.884   1.8098   37.089   2.2715 -8.205011 2.904312 
1 1 1   15    1   18 o   75.623   2.1613   58.524   2.3037   59.240   4.4209   57.745   4.8102   76.190   2.9012   75.056   3.2044 1.133827 4.322655 
1 1 1   15    1   19 f   26.853   1.2490   7.0645   0.4618   5.5832   0.7841   9.1866   1.1233   23.539   1.6655   30.166   1.8618 -6.627064 2.498064 
1 1 1   15    1   20 o   23.966   1.3208   5.8164   0.4472   6.1949   0.9231   5.4608   0.8675   24.721   1.8670   23.210   1.8688 1.511108 2.641617 
1 1 1   15    1   21 o   31.554   1.2119   10.076   0.5400   10.899   1.1233   9.3145   1.0399   32.793   1.7127   30.315   1.7152 2.478374 2.423881 
1 1 1   15    1   22 f   10.412   4.2886   0.0000   0.0000  ?   ?    0.5950   1.4403  ?   ?    10.412   4.2886      ?      ? 
1 1 1   15    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   24 o   16.910   2.3906   3.2472   0.5614   4.6267   1.2123   2.0575   1.0455   20.628   2.9384   13.193   3.7717 7.435559 4.781239 
1 1 1   15    1   25 f   10.214   2.4701   1.1181   0.4518   1.6850   0.9120   0.5617   0.8953   11.910   3.5582   8.5178   3.4272 3.392376 4.940298 
1 1 1   15    2  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2  -23 o   13.026   4.3734   0.0000   0.0000  ?   ?    1.9574   1.3457  ?   ?    13.026   4.3734      ?      ? 
1 1 1   15    2  -22 o   12.483   3.9681   0.0000   0.0000  ?   ?    1.7239   1.1122  ?   ?    12.483   3.9681      ?      ? 
1 1 1   15    2  -21 o   21.607   1.3180   4.7689   0.4017   4.4599   0.8119   5.0716   0.7952   20.895   1.9428   22.319   1.7815 -1.424389 2.635962 
1 1 1   15    2  -20 o   14.685   2.3206   2.3002   0.4486   2.4857   1.1400   2.1799   0.7396   15.034   3.7900   14.335   2.6790 0.6983347 4.641232 
1 1 1   15    2  -19 o   38.146   1.3247   14.746   0.7132   15.938   1.4347   13.569   1.4180   39.696   1.8072   36.596   1.9374 3.099674 2.649415 
1 1 1   15    2  -18 f   23.414   1.3488   5.5357   0.4415   5.5331   0.8119   5.5387   0.9676   23.428   1.7327   23.400   2.0675 0.2787971E-01 2.697563 
1 1 1   15    2  -17 o   11.638   1.7821   1.3751   0.2931   0.8230   0.5227   2.0798   0.6673   8.9498   2.6979   14.325   2.3291 -5.375544 3.564232 
1 1 1   15    2  -16 o   41.269   1.3131   17.024   0.7611   15.198   1.3958   19.213   1.6738   38.862   1.7958   43.676   1.9162 -4.813828 2.626171 
1 1 1   15    2  -15 o   16.228   1.3019   2.6487   0.2893   1.7406   0.5283   3.7481   0.6395   13.145   2.0095   19.312   1.6558 -6.166945 2.603776 
1 1 1   15    2  -14 o   60.795   1.7109   37.116   1.4628   34.211   2.7082   40.528   3.1808   58.242   2.3249   63.347   2.5106 -5.105190 3.421783 
1 1 1   15    2  -13 o   70.998   2.0820   49.554   2.0280   61.643   4.9826   41.256   3.4200   78.038   3.1924   63.958   2.6736 14.08020 4.164073 
1 1 1   15    2  -12 o   66.256   1.9528   43.740   1.8064   38.526   3.2198   50.404   4.1151   61.841   2.6033   70.670   2.9115 -8.828796 3.905583 
1 1 1   15    2  -11 o   78.879   2.4025   61.919   2.6321   53.880   4.6044   72.648   6.1448   73.057   3.1513   84.702   3.6273 -11.64565 4.804990 
1 1 1   15    2  -10 o   46.390   1.4927   21.164   0.9587   25.558   2.2744   17.962   1.6572   50.459   2.2537   42.321   1.9578 8.138538 2.985358 
1 1 1   15    2   -9 o   49.942   1.7845   24.960   1.2269   24.279   2.1465   25.869   2.8639   49.182   2.1822   50.703   2.8242 -1.521374 3.569049 
1 1 1   15    2   -8 o   39.196   1.3688   13.496   0.6706   24.301   2.1298   8.5305   0.9787   49.215   2.1638   29.178   1.6772 20.03700 2.737685 
1 1 1   15    2   -7 o   52.607   1.7064   27.790   1.2677   29.006   2.5080   26.548   2.5636   53.776   2.3319   51.437   2.4920 2.339832 3.412843 
1 1 1   15    2   -6 o   70.906   2.2206   50.222   2.2146   57.322   4.8102   44.165   4.1040   75.516   3.1849   66.295   3.0952 9.221344 4.441155 
1 1 1   15    2   -5 o  164.950   5.4087  278.904   12.564  260.396   23.500  300.167   26.998  159.251   7.3784  170.649   7.9105 -11.39775 10.81743 
1 1 1   15    2   -4 f   45.887   1.5552   21.100   1.0090   21.482   2.0520   20.731   1.9852   46.295   2.2162   45.480   2.1825 0.8145256 3.110489 
1 1 1   15    2   -3 o   56.601   1.9160   29.340   1.3878   44.949   4.1484   21.493   2.0853   66.896   3.1007   46.306   2.2517 20.58945 3.832004 
1 1 1   15    2   -2 o  135.243   4.4091  183.255   8.2798  213.967   19.335  160.255   14.481  144.830   6.6752  125.656   5.7620 19.17449 8.818106 
1 1 1   15    2   -1 o   36.955   1.3165   12.951   0.6510   9.8706   1.0399   18.106   1.7406   31.399   1.6560   42.512   2.0471 -11.11363 2.633056 
1 1 1   15    2    0 o  106.919   3.6721  115.796   5.5424  120.238   10.888  111.191   11.289  109.057   4.9920  104.780   5.3868 4.276733 7.344253 
1 1 1   15    2    1 o   36.900   1.4609   12.080   0.6600   8.7696   0.9509   19.591   2.1576   29.597   1.6065   44.204   2.4406 -14.60705 2.921831 
1 1 1   15    2    2 f  115.631   3.5956  134.540   5.8091  143.372   12.996  127.401   10.505  118.941   5.4632  112.320   4.6762 6.620941 7.191156 
1 1 1   15    2    3 o  233.299   7.0948  566.393   23.250  620.359   50.944  521.086   42.769  242.991   10.483  223.607   9.5634 19.38359 14.18959 
1 1 1   15    2    4 o  134.234   3.9815  182.852   7.5562  179.590   14.842  186.235   15.393  133.033   5.5784  135.435   5.6827 -2.401733 7.963097 
1 1 1   15    2    5 o  182.250   5.4645  341.002   14.039  321.855   26.492  362.589   29.868  176.983   7.4844  187.517   7.9640 -10.53386 10.92892 
1 1 1   15    2    6 o   28.506   1.1500   6.4180   0.3683   3.7258   0.4949   14.253   1.4403   19.294   1.2826   37.718   1.9093 -18.42335 2.300076 
1 1 1   15    2    7 o   95.022   2.9850   90.244   3.9364   83.080   6.9289   99.668   9.1143   90.785   3.8161   99.259   4.5912 -8.474449 5.970069 
1 1 1   15    2    8 o   27.830   1.0989   7.7695   0.4308   8.7473   0.8786   6.8288   0.8453   29.553   1.4865   26.108   1.6188 3.444986 2.197783 
1 1 1   15    2    9 o  116.557   3.6976  135.987   5.9005  120.149   9.9874  158.853   14.419  108.713   4.5935  124.401   5.7955 -15.68888 7.395165 
1 1 1   15    2   10 o   28.498   1.0742   8.1628   0.4308   8.8363   0.8453   7.4628   0.8786   29.703   1.4228   27.292   1.6097 2.411816 2.148385 
1 1 1   15    2   11 f   76.703   2.4757   59.912   2.6536   64.935   5.0438   54.336   5.5998   80.204   3.1443   73.202   3.8249 7.001480 4.951448 
1 1 1   15    2   12 f   83.710   2.5201   70.606   2.9462   66.353   5.3107   75.907   6.6175   80.984   3.2788   86.437   3.8279 -5.452629 5.040229 
1 1 1   15    2   13 o   85.289   2.4428   73.696   2.9371   83.080   6.1170   65.029   5.6499   90.532   3.3784   80.046   3.5291 10.48566 4.885514 
1 1 1   15    2   14 o   30.227   1.2147   9.0288   0.5018   8.2190   0.8508   10.193   1.2234   28.619   1.4865   31.834   1.9215 -3.215109 2.429369 
1 1 1   15    2   15 o   31.952   1.1550   10.159   0.5109   9.4424   0.8953   11.111   1.1900   30.669   1.4596   33.236   1.7903 -2.566664 2.309916 
1 1 1   15    2   16 o   11.948   1.8515   1.4867   0.3153   0.9342   0.6117   2.0742   0.6506   9.5665   2.9255   14.330   2.2701 -4.763659 3.702997 
1 1 1   15    2   17 o   16.291   1.5427   2.6884   0.3545   2.9528   0.7174   2.4301   0.7007   17.091   2.0987   15.491   2.2616 1.599862 3.085331 
1 1 1   15    2   18 o   14.483   1.7643   2.1842   0.3488   2.6748   0.7118   1.7128   0.6840   16.250   2.1901   12.717   2.7666 3.533914 3.528500 
1 1 1   15    2   19 o   28.362   1.2528   8.1285   0.5002   8.0578   0.9454   8.2079   1.0621   28.248   1.6733   28.477   1.8649 -0.2285080 2.505581 
1 1 1   15    2   20 o   32.717   1.1649   10.843   0.5338   11.050   0.9954   10.605   1.1511   33.084   1.5044   32.350   1.7791 0.7335320 2.329893 
1 1 1   15    2   21 f   22.575   1.3469   5.2166   0.4282   4.7157   0.8619   5.7111   0.8508   21.470   2.0073   23.681   1.7964 -2.210640 2.693788 
1 1 1   15    2   22 o   8.8917   2.1571   0.4176   0.4197   1.4014   0.7062  -1.0232   1.0343   11.309   3.0516   6.4740   3.0496 4.835517 4.314161 
1 1 1   15    2   23 o   8.9286   3.5751   0.5672   0.9676   0.5672   0.9676  ?   ?    8.9286   3.5751  ?   ?       ?      ? 
1 1 1   15    2   24 o   17.177   3.3236   3.3699   1.1011   3.3699   1.1011  ?   ?    17.177   3.3236  ?   ?       ?      ? 
1 1 1   15    3  -23 o   20.481   3.3853   5.1516   0.9606   3.9204   1.7350   6.6787   2.1521   17.686   4.7878   23.275   4.7872 -5.588636 6.770598 
1 1 1   15    3  -22 o   13.982   3.1498   2.1941   0.7112   3.1475   1.5849   1.4180   1.2901   16.233   4.6449   11.732   4.2557 4.500930 6.299697 
1 1 1   15    3  -21 o   13.922   2.1245   2.1109   0.4054   2.3356   0.7229   1.8240   0.9231   15.024   2.4060   12.820   3.5022 2.203954 4.248999 
1 1 1   15    3  -20 o   31.544   1.2824   10.125   0.5604   10.271   1.2735   10.010   1.0010   31.680   2.0098   31.408   1.5935 0.2722321 2.564879 
1 1 1   15    3  -19 o   9.8637   2.2162   0.9374   0.3535   1.5181   0.8175   0.4949   0.6228   11.873   3.3164   7.8547   2.9406 4.017980 4.432370 
1 1 1   15    3  -18 o   20.924   1.4078   4.4051   0.4139   5.0215   0.9064   3.8871   0.7618   22.255   2.0365   19.592   1.9443 2.662689 2.815555 
1 1 1   15    3  -17 o   27.594   1.2216   7.6587   0.4754   7.3015   0.9009   8.0578   1.0065   26.921   1.6732   28.267   1.7804 -1.345963 2.443253 
1 1 1   15    3  -16 o   12.674   1.8383   1.7159   0.3194   2.1410   0.5950   1.2234   0.6896   14.557   2.0438   10.790   3.0563 3.766788 3.676676 
1 1 1   15    3  -15 o   35.357   1.1294   12.092   0.5417   9.7427   0.8897   15.749   1.3847   31.150   1.4282   39.564   1.7499 -8.413937 2.258710 
1 1 1   15    3  -14 o   10.787   1.6988   1.1608   0.2695   0.5005   0.4782   2.0131   0.6173   7.4494   2.6019   14.125   2.1850 -6.675522 3.397661 
1 1 1   15    3  -13 f   13.682   1.5712   2.0044   0.2808   1.1400   0.5561   2.8861   0.5672   10.416   2.6598   16.949   1.6733 -6.532766 3.142380 
1 1 1   15    3  -12 o   28.160   1.1444   7.2888   0.4204   4.9159   0.6451   11.728   1.2067   22.142   1.4567   34.179   1.7653 -12.03668 2.288712 
1 1 1   15    3  -11 o   76.067   2.2949   58.577   2.4646   59.663   4.8046   57.433   5.0604   76.823   3.1271   75.311   3.3597 1.512077 4.589764 
1 1 1   15    3  -10 o  117.078   3.5137  139.966   5.7887  158.786   12.529  123.803   10.760  124.310   5.0393  109.847   4.8979 14.46338 7.027384 
1 1 1   15    3   -9 o  163.026   5.2316  278.289   12.022  278.613   23.011  277.935   25.174  163.473   7.0382  162.578   7.7422 0.8950348 10.46316 
1 1 1   15    3   -8 f  104.656   3.1404  111.188   4.6356  123.180   9.4758   99.702   9.0754  110.231   4.2981   99.080   4.5798 11.15083 6.280833 
1 1 1   15    3   -7 o   37.771   1.2999   14.286   0.6927   15.865   1.4403   12.823   1.3346   39.780   1.8103   35.761   1.8660 4.019100 2.599841 
1 1 1   15    3   -6 o   35.923   1.3292   12.899   0.6731   12.012   1.2679   13.902   1.4347   34.613   1.8315   37.233   1.9267 -2.619568 2.658303 
1 1 1   15    3   -5 o  114.142   3.7240  132.597   6.0113  132.889   12.051  132.305   11.995  114.265   5.2731  114.019   5.2601 0.2463989 7.448040 
1 1 1   15    3   -4 o  114.996   3.7424  134.266   6.0843  136.537   12.401  132.077   11.945  115.932   5.3483  114.060   5.2362 1.872108 7.484847 
1 1 1   15    3   -3 o   82.124   2.6932   67.950   3.1276   67.115   6.1837   68.805   6.3283   81.617   3.7883   82.632   3.8292 -1.014801 5.386461 
1 1 1   15    3   -2 o  129.137   4.2136  167.446   7.5705  194.160   17.522  147.125   13.330  137.921   6.3523  120.353   5.5377 17.56889 8.427231 
1 1 1   15    3   -1 o   64.949   2.1346   42.101   1.9469   46.723   4.2819   38.248   3.5701   68.184   3.1400   61.714   2.8925 6.469624 4.269171 
1 1 1   15    3    0 o  102.464   3.3204  106.151   4.8111  104.951   9.5259  107.376   9.7205  101.884   4.6749  103.044   4.7167 -1.160004 6.640894 
1 1 1   15    3    1 o  103.045   3.5526  103.202   4.9763  139.840   12.679   79.532   8.1912  117.388   5.4004   88.702   4.6173 28.68612 7.105188 
1 1 1   15    3    2 o   32.032   1.3105   10.052   0.5817   13.146   1.3680   7.7630   1.0121   36.224   1.8882   27.839   1.8178 8.385666 2.621002 
1 1 1   15    3    3 o   78.746   2.4678   62.424   2.7453   58.412   5.4275   66.531   5.5554   76.175   3.5625   81.318   3.4158 -5.143433 4.935517 
1 1 1   15    3    4 o  152.083   4.5344  236.575   9.7525  236.506   19.491  236.645   19.519  152.062   6.4089  152.103   6.4163 -0.4075623E-01 9.068785 
1 1 1   15    3    5 o   85.495   2.6662   72.860   3.1873   86.183   7.2125   62.310   5.7111   92.385   3.9035   78.605   3.6327 13.77996 5.332362 
1 1 1   15    3    6 o   74.933   2.3674   55.862   2.4774   66.870   5.6443   47.251   4.4154   81.399   3.4671   68.467   3.2245 12.93255 4.734748 
1 1 1   15    3    7 o   23.805   1.0446   5.5516   0.3435   4.6767   0.5895   6.7732   0.8230   21.610   1.3639   26.000   1.5827 -4.389866 2.089288 
1 1 1   15    3    8 o   74.994   2.2805   56.632   2.3874   56.204   4.3598   57.150   5.2773   74.733   2.9169   75.254   3.5063 -0.5205994 4.560990 
1 1 1   15    3    9 o   87.937   2.7014   76.494   3.2065   68.377   5.2996   88.930   8.1189   82.325   3.2187   93.549   4.3394 -11.22410 5.402824 
1 1 1   15    3   10 o   56.985   1.7235   31.455   1.3005   27.054   2.0742   38.854   3.4867   51.901   1.9982   62.068   2.8088 -10.16704 3.447051 
1 1 1   15    3   11 o   51.471   1.5551   26.659   1.1207   26.926   2.0798   26.348   2.4301   51.774   2.0085   51.169   2.3746 0.6046677 3.110134 
1 1 1   15    3   12 f   59.059   1.6459   35.102   1.3706   39.360   2.8361   31.119   2.6526   62.534   2.2676   55.584   2.3861 6.950115 3.291737 
1 1 1   15    3   13 o   22.551   1.2741   5.1337   0.3936   7.1680   0.8564   3.4033   0.7285   26.715   1.6028   18.387   1.9810 8.328119 2.548164 
1 1 1   15    3   14 o   43.966   1.3756   19.444   0.8484   19.157   1.5737   19.780   1.8407   43.636   1.8033   44.295   2.0777 -0.6595383 2.751124 
1 1 1   15    3   15 o   26.980   1.1662   6.9622   0.4222   5.4163   0.6784   9.5092   1.1177   23.224   1.4606   30.736   1.8183 -7.512300 2.332304 
1 1 1   15    3   16 o   44.330   1.3431   19.332   0.8017   17.189   1.3179   22.661   2.0464   41.330   1.5944   47.330   2.1618 -6.000790 2.686219 
1 1 1   15    3   17 o   45.402   1.3781   20.712   0.8659   19.914   1.5293   21.754   1.9964   44.449   1.7202   46.355   2.1534 -1.905712 2.756114 
1 1 1   15    3   18 o   8.2367   2.2192   0.3574   0.3911  -0.2614   0.8230   0.9176   0.7452   6.7990   3.0181   9.6743   3.2544 -2.875257 4.438445 
1 1 1   15    3   19 o   38.094   1.2108   14.678   0.6468   14.575   1.2012   14.798   1.4014   37.983   1.5812   38.205   1.8340 -0.2217484 2.421509 
1 1 1   15    3   20 o   14.738   1.8060   2.2835   0.3678   2.2355   0.7062   2.3356   0.7674   14.708   2.4008   14.767   2.6986 -0.5910397E-01 3.611945 
1 1 1   15    3   21 o   25.960   1.6553   7.2751   0.5466   8.4137   0.9231   5.6221   1.3402   28.785   1.6035   23.135   2.8965 5.649910 3.310676 
1 1 1   15    3   22 o   7.9679   2.3834   0.0115   0.4659   0.5672   0.6951  -1.1177   1.4125   8.2090   3.0993   7.7267   3.6218 0.4822617 4.766894 
1 1 1   15    3   23 o   23.090   2.1978   5.6528   0.6707   8.6806   1.6405   3.5590   1.1344   28.399   2.8882   17.780   3.3136 10.61909 4.395669 
1 1 1   15    4  -23 o   29.664   3.7961   0.0000   0.0000  ?   ?    10.371   2.2522  ?   ?    29.664   3.7961      ?      ? 
1 1 1   15    4  -22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    4  -21 o   18.917   2.5428   3.7425   0.9620   3.7425   0.9620  ?   ?    18.917   2.5428  ?   ?       ?      ? 
1 1 1   15    4  -20 o   10.072   2.7464   0.6636   0.5880   1.4570   1.1900  -0.1112   1.1622   11.833   4.1071   8.3115   3.6474 3.521421 5.492876 
1 1 1   15    4  -19 o   18.780   1.8094   3.6601   0.4793   4.0595   0.9843   3.2809   0.9342   19.798   2.4858   17.762   2.6298 2.035845 3.618718 
1 1 1   15    4  -18 o   22.039   1.4188   5.1298   0.4078   7.7630   0.8564   2.7360   0.7785   27.727   1.5443   16.352   2.3806 11.37521 2.837637 
1 1 1   15    4  -17 o   13.369   1.9024   1.9241   0.3393   2.2299   0.5950   1.5181   0.7897   14.831   2.0061   11.908   3.2330 2.922973 3.804787 
1 1 1   15    4  -16 o   35.891   1.2525   13.079   0.6282   14.225   1.1956   11.811   1.3235   37.587   1.5904   34.195   1.9352 3.392605 2.504926 
1 1 1   15    4  -15 o   64.306   1.7827   41.065   1.5837   50.315   3.7925   34.433   2.7193   70.316   2.6968   58.296   2.3323 12.01918 3.565438 
1 1 1   15    4  -14 o   32.203   1.1071   10.298   0.4947   9.3257   0.8675   11.589   1.1511   30.470   1.4235   33.936   1.6960 -3.465425 2.214239 
1 1 1   15    4  -13 o   20.450   1.1350   4.2259   0.3253   4.9270   0.6562   3.5367   0.6451   22.149   1.4813   18.752   1.7200 3.397293 2.269964 
1 1 1   15    4  -12 o   49.497   1.5224   23.831   1.0158   19.980   1.6572   29.929   2.6248   44.564   1.8593   54.430   2.4111 -9.865559 3.044761 
1 1 1   15    4  -11 o   73.822   2.0642   54.849   2.1093   52.378   3.7203   58.084   4.8714   72.015   2.5830   75.629   3.2206 -3.614258 4.128408 
1 1 1   15    4  -10 o   68.794   2.0259   47.887   1.9643   52.806   3.9538   43.030   3.9038   72.342   2.7327   65.245   2.9916 7.096733 4.051849 
1 1 1   15    4   -9 o   62.793   1.8549   39.694   1.6405   45.383   3.4200   34.450   3.1530   67.126   2.5474   58.459   2.6968 8.666801 3.709705 
1 1 1   15    4   -8 o   49.148   1.5297   22.701   0.9606   18.462   1.4570   30.902   2.8194   42.901   1.6981   55.395   2.5448 -12.49438 3.059326 
1 1 1   15    4   -7 o   7.1282   1.5024   0.4627   0.1412   0.3337   0.2058   0.7452   0.4504   5.7262   1.6851   8.5303   2.4878 -2.804116 3.004830 
1 1 1   15    4   -6 o   12.323   1.5322   1.5978   0.2530   1.0065   0.5005   2.2021   0.5116   9.8227   2.5322   14.822   1.7258 -4.999767 3.064329 
1 1 1   15    4   -5 o   44.631   1.5609   19.203   0.9452   15.209   1.5515   25.430   2.4190   38.941   1.9921   50.320   2.4036 -11.37875 3.121825 
1 1 1   15    4   -4 o  138.177   4.5740  190.281   8.5718  242.651   21.843  156.456   14.108  152.807   7.1474  123.547   5.7096 29.25956 9.147914 
1 1 1   15    4   -3 o  107.818   3.5181  118.441   5.3598  115.005   10.399  122.096   11.061  106.239   4.8941  109.397   5.0553 -3.157799 7.036232 
1 1 1   15    4   -2 o   57.908   1.9281   33.700   1.5775   35.039   3.2643   32.448   3.0529   59.015   2.7656   56.801   2.6874 2.214653 3.856265 
1 1 1   15    4   -1 o   60.327   2.1264   36.671   1.8082   37.091   3.4700   36.213   3.7759   60.709   2.8579   59.945   3.1494 0.7641487 4.252841 
1 1 1   15    4    0 o   54.702   1.9905   28.161   1.4082   22.422   2.1576   38.943   4.0539   47.256   2.2829   62.148   3.2615 -14.89235 3.981080 
1 1 1   15    4    1 o   45.487   1.5624   20.759   1.0046   21.493   2.0575   20.058   1.9630   46.271   2.2234   44.702   2.1956 1.568901 3.124766 
1 1 1   15    4    2 o   23.258   1.2224   5.3297   0.3939   4.6434   0.6840   6.2616   0.9287   21.527   1.5887   24.989   1.8582 -3.462049 2.444733 
1 1 1   15    4    3 o   31.193   1.2740   9.7738   0.5603   10.688   1.1233   8.8641   1.1177   32.654   1.7200   29.731   1.8798 2.923326 2.547909 
1 1 1   15    4    4 o   10.592   1.4736   1.1662   0.2120   1.1455   0.4504   1.1845   0.4004   10.484   2.2166   10.701   1.9423 -0.2175322 2.947195 
1 1 1   15    4    5 o   19.519   1.4208   3.3968   0.3105   1.0955   0.4560   8.3080   0.9732   10.244   2.2845   28.793   1.6899 -18.54868 2.841595 
1 1 1   15    4    6 o   60.879   1.8679   37.338   1.6029   40.923   3.2142   33.771   3.1975   63.815   2.5184   57.943   2.7592 5.871738 3.735715 
1 1 1   15    4    7 o   50.174   1.6033   24.054   1.0510   20.114   1.6405   31.080   2.9250   44.778   1.8318   55.569   2.6319 -10.79115 3.206599 
1 1 1   15    4    8 o   31.403   1.1024   9.9279   0.4850   10.460   0.9176   9.3312   1.0288   32.307   1.4201   30.500   1.6865 1.806738 2.204747 
1 1 1   15    4    9 o   26.231   1.0628   6.7006   0.3760   5.8334   0.6173   8.0522   0.9620   24.131   1.2790   28.331   1.6978 -4.200676 2.125675 
1 1 1   15    4   10 o  151.841   4.5248  239.170   9.4100  222.559   16.138  262.403   22.572  146.521   5.5070  157.161   7.1811 -10.63998 9.049616 
1 1 1   15    4   11 o   45.266   1.3472   20.623   0.8586   23.489   1.7628   17.901   1.6738   48.346   1.8231   42.185   1.9839 6.160641 2.694379 
1 1 1   15    4   12 o   62.689   1.7718   39.378   1.5332   37.002   2.6748   42.569   3.5924   60.570   2.2080   64.808   2.7715 -4.238041 3.543532 
1 1 1   15    4   13 o   30.487   1.1159   9.1550   0.4593   8.3247   0.7618   10.416   1.1567   28.803   1.3225   32.171   1.7977 -3.368036 2.231754 
1 1 1   15    4   14 o   14.006   1.6447   2.1599   0.2843   2.6414   0.4838   1.4736   0.6896   16.213   1.4920   11.798   2.9316 4.414927 3.289400 
1 1 1   15    4   15 o   16.736   1.3879   2.8164   0.3167   2.7582   0.5450   2.8972   0.7563   16.554   1.6461   16.919   2.2350 -0.3655109 2.775760 
1 1 1   15    4   16 o   22.532   1.3459   4.6415   0.3738   3.5812   0.5450   6.9567   1.1900   18.871   1.4439   26.193   2.2717 -7.322124 2.691737 
1 1 1   15    4   17 o   7.7890   2.0870   0.4504   0.2920   0.3503   0.4616   0.6228   0.7952   6.7409   2.5299   8.8371   3.3199 -2.096182 4.174024 
1 1 1   15    4   18 o   19.680   1.3093   3.7626   0.3468   3.0307   0.5617   4.9437   0.9064   17.316   1.6218   22.044   2.0560 -4.728163 2.618647 
1 1 1   15    4   19 o   15.048   1.9223   2.7495   0.3679   4.0372   0.6451   1.0399   0.8564   19.943   1.6173   10.154   3.4879 9.789169 3.844647 
1 1 1   15    4   20 o   31.537   1.4568   9.2111   0.5356   7.5184   0.7563   13.318   1.8351   27.266   1.3869   35.808   2.5624 -8.542799 2.913643 
1 1 1   15    4   21 o   8.3051   2.1247   0.5590   0.3206   0.1835   0.5450   1.0955   0.7785   6.4508   2.6443   10.160   3.3264 -3.708770 4.249433 
1 1 1   15    4   22 o   15.740   2.2287   2.8195   0.4718   3.2643   0.8453   2.2577   1.0677   17.599   2.4015   13.881   3.7551 3.717586 4.457354 
1 1 1   15    4   23 o   24.649   2.8426   6.6842   1.4014   6.6842   1.4014  ?   ?    24.649   2.8426  ?   ?       ?      ? 
1 1 1   15    5  -22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5  -21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5  -20 o   10.620   3.0014   0.8004   0.6212   0.3225   0.9676   1.6572   1.7350   8.4261   3.4967   12.814   4.8793 -4.388251 6.002829 
1 1 1   15    5  -19 o   25.904   1.5699   6.9323   0.5714   7.8409   1.1455   6.0280   1.1400   27.652   2.0714   24.156   2.3596 3.495546 3.139811 
1 1 1   15    5  -18 o   18.678   2.2239   4.0779   0.4782   4.8936   0.7618   2.7026   1.2846   21.931   1.7369   15.426   4.0946 6.505432 4.447767 
1 1 1   15    5  -17 o   8.3833   2.1177   0.5904   0.3224   0.2780   0.5895   0.9676   0.7118   7.0121   2.7969   9.7545   3.1807 -2.742410 4.235481 
1 1 1   15    5  -16 o   48.876   1.4740   24.410   1.0107   27.749   2.0131   21.043   2.0297   52.309   1.9242   45.442   2.2333 6.867302 2.947909 
1 1 1   15    5  -15 o   57.150   1.7045   33.215   1.3678   33.538   2.5691   32.848   2.9250   57.512   2.2336   56.789   2.5754 0.7229347 3.409009 
1 1 1   15    5  -14 o   33.966   1.0782   11.686   0.5127   13.124   1.0010   10.176   1.0510   36.140   1.3848   31.792   1.6529 4.347980 2.156376 
1 1 1   15    5  -13 o   29.104   1.1748   8.6910   0.4706   10.416   0.9064   6.8288   0.9787   32.193   1.4078   26.016   1.8810 6.176830 2.349515 
1 1 1   15    5  -12 o   24.012   1.0618   5.8535   0.3545   7.1124   0.7118   4.6044   0.7062   26.623   1.3368   21.401   1.6500 5.221542 2.123576 
1 1 1   15    5  -11 o   64.666   1.6587   42.034   1.4850   40.411   2.6248   44.148   3.4200   63.310   2.0729   66.022   2.5900 -2.711708 3.317419 
1 1 1   15    5  -10 o   24.873   1.0955   6.1935   0.3763   8.4304   0.8286   4.3320   0.6896   28.983   1.4294   20.763   1.6605 8.219986 2.190998 
1 1 1   15    5   -9 o   44.481   1.3797   17.836   0.7503   13.524   1.0844   27.521   2.4357   36.715   1.4767   52.248   2.3309 -15.53247 2.759331 
1 1 1   15    5   -8 o  102.455   2.9984  106.129   4.2167   98.979   7.2570  116.045   10.065   98.660   3.6778  106.250   4.7366 -7.589432 5.996780 
1 1 1   15    5   -7 o   34.147   1.1377   11.414   0.5249   10.149   0.8675   13.352   1.3291   31.823   1.3630   36.471   1.8221 -4.647669 2.275474 
1 1 1   15    5   -6 o   96.967   3.0374   95.149   4.1250  106.169   9.2144   86.216   7.4683  101.906   4.5211   92.028   4.0576 9.877678 6.074899 
1 1 1   15    5   -5 o   98.212   3.0666   98.382   4.2569   95.765   8.3025  101.136   8.7362   96.895   4.2842   99.528   4.3888 -2.632347 6.133232 
1 1 1   15    5   -4 o   69.012   2.2904   46.954   2.1733   57.739   5.2940   39.444   3.6869   75.503   3.5058   62.521   2.9485 12.98232 4.580871 
1 1 1   15    5   -3 o   96.849   3.1888   94.033   4.2826   81.879   7.4572  110.429   10.060   89.758   4.1541  103.941   4.8391 -14.18303 6.377584 
1 1 1   15    5   -2 o   78.980   2.5727   63.076   2.8724   61.960   5.6277   64.240   5.8668   78.277   3.5947   79.683   3.6813 -1.405655 5.145302 
1 1 1   15    5   -1 o   44.124   1.5448   18.550   0.9116   25.463   2.4357   14.414   1.4570   50.340   2.4193   37.908   1.9217 12.43182 3.089623 
1 1 1   15    5    0 o   71.701   2.3524   51.664   2.3744   48.019   4.4265   55.882   5.1216   69.007   3.2073   74.396   3.4421 -5.388939 4.704796 
1 1 1   15    5    1 f   17.142   1.1914   2.9262   0.2726   1.6349   0.4782   4.6378   0.6339   12.768   1.8728   21.516   1.4732 -8.748410 2.382797 
1 1 1   15    5    2 o   98.409   3.4176   98.787   4.7495  106.987   9.7149   90.943   9.2923  102.440   4.7418   94.377   4.9230 8.062820 6.835196 
1 1 1   15    5    3 o  109.133   3.4729  117.637   5.0940  146.402   13.224   99.613   8.2858  119.277   5.5434   98.990   4.1852 20.28677 6.945811 
1 1 1   15    5    4 o   65.497   2.0864   43.186   1.9196   41.790   3.5645   44.815   4.1596   64.388   2.7680   66.606   3.1225 -2.217804 4.172755 
1 1 1   15    5    5 o   74.460   2.2327   54.720   2.2657   47.863   3.7925   64.896   5.6277   68.899   2.7522   80.021   3.5164 -11.12156 4.465385 
1 1 1   15    5    6 o   90.892   2.7222   83.740   3.4750   80.872   6.4451   87.095   7.5406   89.295   3.6089   92.488   4.0765 -3.192680 5.444447 
1 1 1   15    5    7 o   87.497   2.5566   77.049   3.0838   72.776   5.3718   82.808   7.2403   84.823   3.1665   90.171   4.0148 -5.347351 5.113234 
1 1 1   15    5    8 o   72.698   2.1495   52.030   2.0980   46.039   3.4311   61.459   5.3997   67.581   2.5385   77.815   3.4696 -10.23347 4.299043 
1 1 1   15    5    9 o   38.478   1.2463   14.860   0.6735   14.664   1.2568   15.087   1.4514   38.216   1.6443   38.740   1.8733 -0.5234451 2.492555 
1 1 1   15    5   10 o   34.773   1.1657   12.046   0.5629   11.239   0.9954   13.096   1.2957   33.459   1.4875   36.087   1.7952 -2.627419 2.331418 
1 1 1   15    5   11 o   70.330   1.7807   48.870   1.6919   43.447   2.7971   57.172   4.2819   65.630   2.1310   75.030   2.8535 -9.399788 3.561366 
1 1 1   15    5   12 o   19.109   1.2521   3.2121   0.2977   1.6127   0.4393   6.5730   0.9231   12.662   1.7348   25.557   1.8060 -12.89472 2.504219 
1 1 1   15    5   13 o   36.417   1.2226   13.516   0.6188   15.348   1.1845   11.511   1.2957   39.063   1.5161   33.771   1.9184 5.292156 2.445127 
1 1 1   15    5   14 o   46.085   1.3425   21.450   0.8466   21.576   1.4792   21.282   1.9797   46.303   1.5973   45.866   2.1581 0.4370232 2.684932 
1 1 1   15    5   15 o   43.803   1.3859   18.482   0.7987   15.387   1.2568   23.879   2.1910   39.085   1.6077   48.521   2.2578 -9.435661 2.771714 
1 1 1   15    5   16 o   14.673   1.6699   2.1572   0.3387   1.8629   0.5839   2.5636   0.8063   13.529   2.1579   15.817   2.5490 -2.287226 3.339767 
1 1 1   15    5   17 o   32.968   1.1114   11.109   0.4949   11.772   0.8619   10.215   1.1622   34.197   1.2603   31.738   1.8310 2.458487 2.222758 
1 1 1   15    5   18 o   7.0350   2.0860   0.1328   0.3498   0.1835   0.6729   0.0779   0.7285   7.0512   2.9204   7.0187   2.9793 0.3253603E-01 4.171913 
1 1 1   15    5   19 o   27.695   1.6108   7.7670   0.6172   9.1588   1.4625   6.7510   1.0677   29.735   2.4593   25.655   2.0809 4.079590 3.221505 
1 1 1   15    5   20 o   9.9970   2.2815   1.0351   0.3587   0.7952   0.6173   1.3680   0.8564   8.8282   2.9619   11.166   3.4711 -2.337746 4.563072 
1 1 1   15    5   21 o   11.600   2.2826   1.4433   0.3748   0.9565   0.6117   2.2132   0.9676   9.3658   2.9381   13.834   3.4942 -4.468264 4.565228 
1 1 1   15    5   22 o   21.515   2.6428   5.4532   0.7781   5.3941   1.4458   5.5220   1.6850   21.810   3.3146   21.220   4.1172 0.5906410 5.285660 
1 1 1   15    6  -21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6  -20 o   20.648   2.6320   4.7857   0.7332   7.4572   1.7183   2.7971   1.2790   26.015   3.3025   15.281   4.0992 10.73448 5.264038 
1 1 1   15    6  -19 o   21.503   2.0621   4.8618   0.6185   3.7481   1.1289   6.2115   1.3680   18.763   3.0082   24.243   2.8214 -5.480316 4.124235 
1 1 1   15    6  -18 o   22.329   1.5026   5.1930   0.4552   5.5998   0.8063   4.6656   1.0455   23.451   1.7192   21.207   2.4649 2.244776 3.005227 
1 1 1   15    6  -17 o   23.999   1.4313   6.0839   0.4179   6.5563   0.6562   5.2551   1.1511   25.486   1.2873   22.512   2.5567 2.974476 2.862502 
1 1 1   15    6  -16 o   31.747   1.1054   10.441   0.4689   11.678   0.8230   8.8029   1.0899   34.058   1.2083   29.437   1.8513 4.621275 2.210738 
1 1 1   15    6  -15 o   18.869   1.2239   3.4829   0.3075   3.0196   0.4949   4.2430   0.8119   17.305   1.4300   20.434   1.9866 -3.129425 2.447780 
1 1 1   15    6  -14 o   10.634   1.5015   1.2786   0.2716   2.4246   0.4504  -0.4616   0.6840   15.521   1.4511   5.7468   2.6291 9.773858 3.002987 
1 1 1   15    6  -13 o   28.523   1.0960   8.2026   0.4407   9.0699   0.8897   7.3515   0.8731   30.028   1.4815   27.019   1.6156 3.008667 2.192094 
1 1 1   15    6  -12 o   22.488   1.0589   4.9792   0.3232   4.4710   0.5394   5.7389   0.8063   21.103   1.2780   23.873   1.6888 -2.770559 2.117858 
1 1 1   15    6  -11 o   44.794   1.3408   20.224   0.8486   21.448   1.7517   19.074   1.6460   46.107   1.8996   43.481   1.8928 2.625656 2.681648 
1 1 1   15    6  -10 o   33.037   1.0368   11.021   0.4795   13.035   0.9732   9.0643   0.9454   36.040   1.3501   30.035   1.5738 6.005207 2.073554 
1 1 1   15    6   -9 o   22.068   0.9720   4.9293   0.2955   5.2273   0.5338   4.5600   0.6617   22.833   1.1690   21.304   1.5531 1.528807 1.943915 
1 1 1   15    6   -8 o   49.503   1.4562   23.605   0.9431   20.108   1.4792   29.756   2.6025   44.734   1.6533   54.273   2.3976 -9.539345 2.912395 
1 1 1   15    6   -7 o   22.795   1.1491   4.9372   0.3479   3.8648   0.5505   6.7788   0.9454   19.626   1.4025   25.963   1.8206 -6.336470 2.298192 
1 1 1   15    6   -6 o   32.380   1.1821   10.398   0.5353   8.6639   0.9620   12.573   1.2067   29.376   1.6374   35.383   1.7052 -6.006416 2.364116 
1 1 1   15    6   -5 o   69.299   2.0889   46.445   1.9470   61.643   5.1049   37.075   3.1475   77.973   3.2735   60.625   2.5959 17.34848 4.177848 
1 1 1   15    6   -4 f   36.406   1.3195   12.159   0.6220   8.4915   0.9454   19.213   1.8184   29.094   1.6247   43.718   2.0797 -14.62445 2.639082 
1 1 1   15    6   -3 o   41.447   1.4085   16.764   0.8002   21.076   1.9741   13.824   1.3457   45.785   2.1559   37.110   1.8132 8.674374 2.816994 
1 1 1   15    6   -2 o   53.140   1.6906   28.403   1.2696   27.471   2.4690   29.389   2.6136   52.247   2.3629   54.032   2.4186 -1.785480 3.381218 
1 1 1   15    6   -1 o   60.501   1.9287   36.906   1.6500   37.347   3.3366   36.474   3.2643   60.856   2.7414   60.146   2.7136 0.7104530 3.857308 
1 1 1   15    6    0 o   27.240   1.1119   7.3035   0.4213   5.9057   0.7396   9.1533   0.9787   24.270   1.5237   30.210   1.6199 -5.939930 2.223864 
1 1 1   15    6    1 o   55.724   1.7657   31.255   1.3909   32.109   2.8472   30.440   2.7193   56.463   2.5213   54.984   2.4728 1.478973 3.531499 
1 1 1   15    6    2 o   54.830   1.6942   29.755   1.2794   34.183   3.0641   26.581   2.1966   58.237   2.6307   51.424   2.1358 6.813644 3.388495 
1 1 1   15    6    3 o   77.387   2.4246   60.651   2.6507   58.451   5.1216   63.011   5.4942   75.951   3.3716   78.823   3.4852 -2.871666 4.849152 
1 1 1   15    6    4 f  107.631   3.0639  118.399   4.6598  114.933   9.0421  122.084   9.6148  106.045   4.2633  109.217   4.4017 -3.171738 6.127872 
1 1 1   15    6    5 o   35.818   1.1759   12.850   0.5937   14.503   1.2456   11.344   1.1344   38.017   1.6383   33.619   1.6872 4.397270 2.351710 
1 1 1   15    6    6 o   67.977   1.9645   46.222   1.8543   42.196   3.2643   51.516   4.2930   64.655   2.5244   71.298   3.0106 -6.643860 3.928902 
1 1 1   15    6    7 o   54.516   1.7128   29.656   1.3038   34.344   2.9695   25.986   2.3245   58.282   2.5475   50.750   2.2901 7.532108 3.425575 
1 1 1   15    6    8 o   33.932   1.1293   11.530   0.5370   14.108   1.1511   9.2756   1.0065   37.482   1.5355   30.382   1.6565 7.100330 2.258699 
1 1 1   15    6    9 o   52.028   1.3587   26.777   0.9674   24.084   1.6405   30.646   2.3578   48.942   1.6759   55.114   2.1391 -6.171734 2.717415 
1 1 1   15    6   10 o   29.062   1.0755   7.4101   0.3912   4.3876   0.5728   13.925   1.2345   20.908   1.3697   37.216   1.6586 -16.30760 2.151072 
1 1 1   15    6   11 o   67.610   1.7686   45.920   1.6616   41.896   2.9306   51.188   3.8370   64.315   2.2783   70.905   2.7057 -6.590828 3.537207 
1 1 1   15    6   12 o   76.537   2.1279   59.444   2.2384   56.821   3.8871   63.005   5.2773   74.770   2.5994   78.304   3.3697 -3.534767 4.255814 
1 1 1   15    6   13 o   11.771   1.7714   1.5663   0.2900   2.2188   0.5005   0.6673   0.6896   14.839   1.6864   8.7024   3.1158 6.136596 3.542846 
1 1 1   15    6   14 o   16.831   1.7752   3.1323   0.3420   3.5924   0.5394   2.3356   0.9342   18.894   1.4274   14.768   3.2508 4.125834 3.550376 
1 1 1   15    6   15 o   9.5342   2.1470   0.8458   0.3619   1.4403   0.6896   0.1891   0.7618   11.576   2.9653   7.4928   3.1056 4.082732 4.293938 
1 1 1   15    6   16 o   34.188   1.1376   11.722   0.5342   11.077   0.9231   12.607   1.2679   33.134   1.3930   35.242   1.7988 -2.108337 2.275138 
1 1 1   15    6   17 o   20.623   1.4955   4.3640   0.4350   3.9371   0.8564   4.8046   0.8842   19.579   2.1870   21.666   2.0405 -2.086697 2.991060 
1 1 1   15    6   18 o   13.475   1.8389   1.9048   0.3205   1.8295   0.5227   2.0242   0.8286   13.370   1.9549   13.580   3.1153 -0.2105751 3.677842 
1 1 1   15    6   19 o   20.562   2.4185   5.0983   0.6335   8.0411   1.2345   1.9964   1.3013   27.873   2.2146   13.250   4.3003 14.62247 4.837049 
1 1 1   15    6   20 o   20.850   3.0956   5.0122   0.6051   4.8380   0.7952   5.5665   2.5302   21.657   1.8359   20.043   5.9128 1.614599 6.191239 
1 1 1   15    6   21 o   14.984   2.5889   2.8066   0.6020   3.8815   1.0288   1.2901   1.4514   18.862   2.7270   11.106   4.4016 7.756824 5.177901 
1 1 1   15    7  -20 o   12.742   4.9172   0.0000   0.0000  ?   ?    2.0242   1.7795  ?   ?    12.742   4.9172      ?      ? 
1 1 1   15    7  -19 o   11.807   2.8608   1.4313   0.4720   1.3235   0.6395   1.7350   1.8017   10.896   2.8875   12.718   4.9396 -1.821269 5.721652 
1 1 1   15    7  -18 o   40.980   1.7138   17.837   0.9524   19.541   1.7016   15.671   2.1632   43.555   1.9534   38.404   2.8164 5.151165 3.427507 
1 1 1   15    7  -17 o   38.981   1.5503   15.889   0.8004   16.783   1.3569   14.603   1.9519   40.590   1.6714   37.372   2.6114 3.217892 3.100525 
1 1 1   15    7  -16 o   9.5540   2.6613   0.4929   0.5305  -0.1390   0.9064   1.3847   1.2790   7.3158   3.2157   11.792   4.2413 -4.476369 5.322515 
1 1 1   15    7  -15 o   38.165   1.1868   14.807   0.6303   14.887   1.1455   14.709   1.4014   38.342   1.4939   37.988   1.8445 0.3538132 2.373532 
1 1 1   15    7  -14 o   9.4308   1.5758   0.9380   0.2437   1.5960   0.4338   0.0945   0.5561   12.555   1.7273   6.3062   2.6360 6.249225 3.151531 
1 1 1   15    7  -13 o   29.098   1.0524   8.6592   0.4240   10.621   0.8453   6.6842   0.8508   32.481   1.3011   25.714   1.6544 6.766920 2.104730 
1 1 1   15    7  -12 o   27.896   1.0227   7.6618   0.3870   6.8566   0.6451   8.8697   0.9676   26.126   1.2345   29.665   1.6309 -3.539185 2.045412 
1 1 1   15    7  -11 o   34.503   1.1042   11.948   0.5336   11.561   0.9787   12.412   1.1734   33.907   1.4432   35.099   1.6715 -1.192261 2.208340 
1 1 1   15    7  -10 f   38.303   1.1539   14.570   0.6121   13.152   1.0677   16.477   1.4347   36.169   1.4760   40.437   1.7740 -4.267693 2.307755 
1 1 1   15    7   -9 o   57.702   1.5993   33.395   1.2414   31.931   2.0742   35.579   3.0919   56.266   1.8432   59.138   2.6141 -2.872631 3.198595 
1 1 1   15    7   -8 o   35.960   1.1599   12.991   0.5886   14.358   1.2234   11.722   1.1344   37.785   1.6189   34.136   1.6616 3.649124 2.319897 
1 1 1   15    7   -7 o   13.424   1.3024   1.8031   0.2459   1.5904   0.4560   2.0520   0.5338   12.571   1.8137   14.276   1.8697 -1.705243 2.604830 
1 1 1   15    7   -6 o   57.686   1.4873   32.697   1.1840   41.818   2.8528   26.225   2.0242   64.357   2.2163   51.014   1.9839 13.34338 2.974595 
1 1 1   15    7   -5 o   62.354   1.7050   39.196   1.4993   36.819   2.8361   41.863   3.1808   60.371   2.3489   64.338   2.4720 -3.967358 3.409972 
1 1 1   15    7   -4 o   28.020   1.1533   7.6681   0.4446   5.5331   0.7618   10.660   1.0677   23.468   1.6232   32.573   1.6389 -9.104801 2.306691 
1 1 1   15    7   -3 o   11.614   1.6426   1.3878   0.2647   1.7906   0.5617   1.0288   0.5005   13.330   2.1068   9.8980   2.5208 3.431762 3.285221 
1 1 1   15    7   -2 o   62.518   1.8777   39.046   1.6369   45.377   3.7536   34.150   2.9028   66.910   2.8050   58.126   2.4970 8.784130 3.755372 
1 1 1   15    7   -1 o   45.777   1.4431   21.101   0.9341   21.293   1.8907   20.915   1.8462   45.979   2.0560   45.574   2.0255 0.4053230 2.886182 
1 1 1   15    7    0 o   40.494   1.3255   16.489   0.7588   15.943   1.4903   17.055   1.5459   39.812   1.8717   41.176   1.8772 -1.364494 2.650916 
1 1 1   15    7    1 o   14.753   1.3243   2.2900   0.2557   1.5571   0.5227   2.9918   0.5005   12.240   2.2168   17.266   1.4493 -5.025908 2.648519 
1 1 1   15    7    2 o   78.036   2.2393   61.344   2.4258   56.627   4.2763   67.526   5.6054   74.725   2.8614   81.346   3.4454 -6.620834 4.478659 
1 1 1   15    7    3 o  102.056   2.9350  106.989   4.2024  111.541   9.1700  103.138   7.7575  103.858   4.4147  100.253   3.8689 3.604530 5.870087 
1 1 1   15    7    4 o   72.916   2.1104   53.958   2.1671   54.914   4.5989   53.107   4.0984   73.469   3.1298   72.362   2.8319 1.107079 4.220801 
1 1 1   15    7    5 o  104.859   2.8008  112.333   4.1172  102.271   7.4906  124.615   9.1422   99.836   3.7514  109.883   4.1600 -10.04733 5.601656 
1 1 1   15    7    6 o   47.167   1.3455   21.560   0.8605   28.072   2.2021   17.383   1.4125   52.757   2.0870   41.576   1.6987 11.18158 2.690944 
1 1 1   15    7    7 o   20.834   1.1045   4.3513   0.3238   4.1985   0.6061   4.5266   0.6951   20.447   1.4822   21.221   1.6378 -0.7739258 2.208972 
1 1 1   15    7    8 o   78.690   2.1131   62.998   2.3459   66.403   4.9492   59.930   4.4599   80.667   3.0677   76.713   2.9069 3.953865 4.226171 
1 1 1   15    7    9 o   46.012   1.3501   21.350   0.8779   22.294   1.8073   20.459   1.7072   46.997   1.9228   45.027   1.8958 1.969971 2.700193 
1 1 1   15    7   10 o   42.780   1.2328   18.272   0.7363   16.694   1.3179   20.270   1.6683   40.728   1.6180   44.832   1.8606 -4.104378 2.465677 
1 1 1   15    7   11 o   93.905   2.5868   91.617   3.3953   94.853   6.3339   87.879   7.3182   96.001   3.2989   91.809   3.9856 4.192719 5.173689 
1 1 1   15    7   12 o   32.249   1.1956   10.478   0.5353   10.404   0.9620   10.571   1.2067   32.150   1.4962   32.347   1.8652 -0.1977921 2.391176 
1 1 1   15    7   13 o   25.333   1.1845   6.5050   0.4132   6.6119   0.7340   6.3673   0.9454   25.609   1.4331   25.057   1.8864 0.5524769 2.369066 
1 1 1   15    7   14 o   8.6691   2.3423   0.5704   0.3767   0.5283   0.6061   0.6395   0.9954   7.9129   2.9124   9.4253   3.6693 -1.512372 4.684662 
1 1 1   15    7   15 o   24.920   1.5372   6.3852   0.5290   6.4562   0.9454   6.2950   1.2012   25.159   1.8787   24.680   2.4335 0.4793491 3.074330 
1 1 1   15    7   16 o   24.423   1.3711   6.3545   0.4349   7.4794   0.7563   4.8324   1.0232   27.201   1.3902   21.645   2.3636 5.556049 2.742148 
1 1 1   15    7   17 o   22.108   1.7341   4.9276   0.4583   4.6100   0.6784   5.5887   1.4125   21.291   1.5932   22.925   3.0807 -1.633711 3.468263 
1 1 1   15    7   18 o   30.277   1.3998   9.4759   0.5947   9.8706   1.1289   9.0365   1.2568   31.015   1.8198   29.539   2.1273 1.476788 2.799531 
1 1 1   15    7   19 o   17.707   2.5870   3.6941   0.5526   3.9983   0.8453   3.1197   1.5960   19.582   2.1583   15.833   4.7024 3.748738 5.174050 
1 1 1   15    7   20 f   15.602   2.5963   3.1544   0.5499   3.8760   0.8230   1.7016   1.6572   19.142   2.1498   12.063   4.7266 7.078394 5.192505 
1 1 1   15    8  -18 o   10.828   3.1117   0.9375   0.7633   1.4180   1.3013   0.2558   1.8462   11.392   4.2534   10.265   4.5430 1.127425 6.223332 
1 1 1   15    8  -17 o   19.515   1.8665   3.9427   0.7285   3.9427   0.7285  ?   ?    19.515   1.8665  ?   ?       ?      ? 
1 1 1   15    8  -16 o   14.189   2.2949   2.2399   0.4059   2.3690   0.6117   1.9852   1.2067   15.174   2.0156   13.204   4.1235 1.970176 4.589756 
1 1 1   15    8  -15 o   19.301   2.1334   4.2167   0.4366   4.6156   0.6451   3.3810   1.3513   21.335   1.5117   17.268   3.9899 4.067461 4.266741 
1 1 1   15    8  -14 o   19.706   1.7536   4.0099   0.4851   3.9149   0.9009   4.1206   1.0510   19.497   2.3103   19.915   2.6388 -0.4179745 3.507212 
1 1 1   15    8  -13 o   13.238   1.8377   1.9124   0.3105   2.1354   0.5116   1.5682   0.7897   14.493   1.7651   11.983   3.2238 2.509747 3.675398 
1 1 1   15    8  -12 o   37.209   1.1051   13.771   0.5600   12.673   0.9454   15.365   1.3735   35.470   1.3326   38.948   1.7633 -3.478676 2.210234 
1 1 1   15    8  -11 o   15.041   1.3039   2.3027   0.2695   2.3634   0.4782   2.2244   0.6173   15.298   1.5631   14.785   2.0875 0.5132389 2.607834 
1 1 1   15    8  -10 o   14.958   1.4828   2.1326   0.2794   1.0455   0.4393   4.0317   0.7674   9.9518   2.2585   19.963   1.9220 -10.01153 2.965618 
1 1 1   15    8   -9 o   19.361   1.1175   3.6736   0.2986   2.8472   0.5116   4.8324   0.7174   16.820   1.5208   21.902   1.6377 -5.081753 2.234948 
1 1 1   15    8   -8 o   32.056   1.0653   10.366   0.4810   11.339   0.9565   9.3813   0.9676   33.584   1.4240   30.529   1.5847 3.055328 2.130548 
1 1 1   15    8   -7 o   23.786   1.1745   5.5595   0.3788   3.4589   0.6506   8.4860   0.9064   18.528   1.7557   29.044   1.5604 -10.51597 2.348948 
1 1 1   15    8   -6 o   34.096   1.0580   11.479   0.4989   9.9819   0.8619   13.535   1.1845   31.521   1.3673   36.672   1.6150 -5.150761 2.116013 
1 1 1   15    8   -5 o   58.746   1.6227   34.675   1.3347   38.765   2.9862   31.369   2.4134   61.811   2.4156   55.681   2.1672 6.129711 3.245307 
1 1 1   15    8   -4 o   19.511   1.2130   3.8646   0.3307   3.3087   0.6784   4.3931   0.6451   18.118   1.8722   20.904   1.5430 -2.785288 2.426095 
1 1 1   15    8   -3 o   73.824   1.9931   55.316   2.0773   53.274   3.9816   57.544   4.3431   72.430   2.7486   75.218   2.8870 -2.788086 3.986165 
1 1 1   15    8   -2 o   12.577   1.7804   1.6291   0.2967   1.8573   0.7174   1.4681   0.5060   13.283   2.7891   11.872   2.2137 1.410814 3.560833 
1 1 1   15    8   -1 o   49.347   1.3854   24.432   0.9630   22.405   1.8017   26.759   2.0687   47.167   1.9100   51.528   2.0073 -4.360893 2.770800 
1 1 1   15    8    0 o   48.525   1.3717   23.541   0.9336   21.259   1.7016   26.314   2.0687   45.955   1.8514   51.094   2.0244 -5.139301 2.743308 
1 1 1   15    8    1 o   58.859   1.5164   34.583   1.2388   38.331   2.8694   31.736   2.1799   61.588   2.3295   56.129   1.9418 5.458778 3.032729 
1 1 1   15    8    2 o   36.292   1.1301   13.087   0.5741   11.122   1.0343   15.537   1.2901   33.271   1.5544   39.313   1.6408 -6.042885 2.260211 
1 1 1   15    8    3 o   45.902   1.2662   21.085   0.8123   22.605   1.8184   19.858   1.4681   47.366   1.9195   44.438   1.6518 2.928040 2.532414 
1 1 1   15    8    4 o   64.004   1.6512   41.349   1.4822   43.097   3.2420   39.877   2.7304   65.195   2.4864   62.814   2.1734 2.380413 3.302418 
1 1 1   15    8    5 o   47.212   1.2850   22.415   0.8532   23.450   1.8407   21.521   1.5904   48.206   1.9092   46.219   1.7205 1.986500 2.570059 
1 1 1   15    8    6 o   25.948   1.0633   6.6127   0.3815   8.8697   0.9009   4.9548   0.6617   29.697   1.5168   22.198   1.4905 7.499090 2.126566 
1 1 1   15    8    7 o   12.554   1.5737   1.5111   0.2681   0.4115   0.4282   3.3532   0.7174   6.8824   2.4561   18.226   1.9680 -11.34346 3.147307 
1 1 1   15    8    8 o   59.959   1.5832   35.725   1.3033   31.586   2.2188   41.618   3.1586   55.914   1.9841   64.003   2.4675 -8.089573 3.166306 
1 1 1   15    8    9 o   34.940   1.2104   12.012   0.5672   10.794   0.9287   13.925   1.4570   32.763   1.4173   37.118   1.9626 -4.355190 2.420847 
1 1 1   15    8   10 o   38.047   1.3441   14.615   0.7117   14.392   1.2846   14.892   1.5960   37.765   1.7008   38.330   2.0819 -0.5649681 2.688290 
1 1 1   15    8   11 o   38.089   1.2588   14.610   0.6598   14.086   1.1511   15.315   1.5459   37.352   1.5409   38.825   1.9909 -1.472187 2.517552 
1 1 1   15    8   12 o   11.386   1.9665   1.4074   0.3367   1.9630   0.5839   0.6506   0.7952   13.884   2.1027   8.8880   3.3237 4.996287 3.933007 
1 1 1   15    8   13 o   11.766   2.8073   1.1510   0.3757   0.7897   0.4782   2.4746   1.7517   8.6635   2.5743   14.869   4.9897 -6.205969 5.614610 
1 1 1   15    8   14 o   11.440   2.7915   1.4180   0.6339   1.4180   0.6339  ?   ?    11.440   2.7915  ?   ?       ?      ? 
1 1 1   15    8   15 o   18.516   1.8921   3.5034   0.7007   3.5034   0.7007  ?   ?    18.516   1.8921  ?   ?       ?      ? 
1 1 1   15    8   16 o   32.977   1.3133   11.188   0.6075   12.979   1.2290   9.4369   1.2012   35.653   1.7235   30.301   1.9821 5.352736 2.626607 
1 1 1   15    8   17 o   9.8951   2.5719   0.8349   0.4725   1.2456   0.6673  -0.1613   1.6182   10.523   3.0149   9.2667   4.1676 1.256783 5.143768 
1 1 1   15    8   18 o   20.927   2.1125   4.5878   0.8842   4.5878   0.8842  ?   ?    20.927   2.1125  ?   ?       ?      ? 
1 1 1   15    9  -17 o   9.4317   2.8631   0.4573   0.6477   0.6673   1.0010   0.0723   1.8351   9.0204   3.6261   9.8430   4.4318 -0.8225651 5.726200 
1 1 1   15    9  -16 o   14.093   3.0728   2.3543   0.6536   2.1020   1.1122   2.7137   1.5849   13.376   3.9119   14.810   4.7399 -1.433459 6.145679 
1 1 1   15    9  -15 o   12.781   2.7390   1.8809   0.5304   1.9018   0.9120   1.8518   1.2679   12.895   3.4624   12.667   4.2450 0.2284956 5.478042 
1 1 1   15    9  -14 o   36.851   2.0766   14.058   0.8671   13.474   1.2512   15.376   2.8249   36.329   1.7221   37.373   3.7794 -1.044170 4.153238 
1 1 1   15    9  -13 o   23.852   1.4069   5.8081   0.4726   6.6564   1.0010   5.0493   0.8953   25.505   1.9623   22.199   2.0165 3.305397 2.813722 
1 1 1   15    9  -12 o   17.161   1.3514   2.9811   0.3195   2.8249   0.5561   3.1920   0.7507   16.678   1.6671   17.644   2.1274 -0.9657288 2.702779 
1 1 1   15    9  -11 o   15.300   1.5625   2.4643   0.3009   2.5580   0.4949   2.3189   0.7674   15.885   1.5579   14.716   2.7089 1.169013 3.124924 
1 1 1   15    9  -10 f   36.113   1.0376   12.919   0.5162   11.350   0.8842   15.120   1.2401   33.561   1.3173   38.665   1.6036 -5.104240 2.075301 
1 1 1   15    9   -9 o   33.337   0.9895   10.788   0.4428   9.0532   0.7174   13.585   1.1567   30.001   1.1955   36.673   1.5770 -6.671692 1.978961 
1 1 1   15    9   -8 o   15.935   1.3994   2.3835   0.2934   1.6182   0.4560   3.7647   0.8230   12.640   1.8038   19.229   2.1400 -6.589643 2.798791 
1 1 1   15    9   -7 o   58.515   1.5381   34.756   1.2714   37.353   2.6025   32.276   2.4857   60.663   2.1451   56.366   2.2050 4.296909 3.076231 
1 1 1   15    9   -6 o   44.035   1.1901   19.111   0.7111   17.000   1.1845   22.283   1.7795   41.108   1.4407   46.961   1.8946 -5.853836 2.380181 
1 1 1   15    9   -5 o   6.5483   1.7752   0.2019   0.2428   0.5005   0.3781  -0.3337   0.6784   7.1346   2.3183   5.9620   2.6890 1.172568 3.550355 
1 1 1   15    9   -4 o   35.807   1.1557   12.874   0.5835   11.589   1.1066   14.308   1.2345   33.922   1.6311   37.691   1.6377 -3.769203 2.311408 
1 1 1   15    9   -3 o   10.174   1.8919   1.0918   0.2746   1.0677   0.6006   1.1122   0.5060   10.088   2.8507   10.261   2.4881 -0.1725473 3.783763 
1 1 1   15    9   -2 o   7.4134   1.9620   0.4144   0.2727   0.2780   0.6784   0.5060   0.4560   7.4377   2.9872   7.3890   2.5445 0.4873657E-01 3.923985 
1 1 1   15    9   -1 o   25.302   1.1351   5.7084   0.3608   11.400   1.0899   2.8917   0.5394   33.653   1.6194   16.951   1.5911 16.70210 2.270198 
1 1 1   15    9    0 o   31.792   1.0228   10.160   0.4567   10.154   0.9787   10.165   0.8564   31.772   1.5402   31.811   1.3460 -0.3949165E-01 2.045508 
1 1 1   15    9    1 o   22.929   0.9627   5.1151   0.2967   6.2338   0.7674   4.4098   0.4838   24.894   1.5414   20.965   1.1538 3.928982 1.925409 
1 1 1   15    9    2 o   14.910   1.2816   2.2522   0.2674   2.0965   0.5672   2.3912   0.5060   14.408   1.9684   15.411   1.6419 -1.002397 2.563223 
1 1 1   15    9    3 o   13.523   1.2807   1.7986   0.2385   2.2299   0.5783   1.4959   0.4059   14.860   1.9460   12.187   1.6655 2.673091 2.561424 
1 1 1   15    9    4 o   25.295   1.1165   6.3467   0.3941   7.7074   0.9009   5.2884   0.7007   27.664   1.6282   22.925   1.5282 4.739216 2.233039 
1 1 1   15    9    5 o   55.150   1.4735   29.904   1.1023   25.675   1.8240   36.363   2.7860   50.444   1.8079   59.857   2.3272 -9.413185 2.946970 
1 1 1   15    9    6 o   21.450   1.0718   4.5097   0.3167   6.2227   0.7563   3.2754   0.5450   24.862   1.5209   18.039   1.5106 6.823666 2.143616 
1 1 1   15    9    7 o   56.131   1.6512   31.848   1.2911   29.912   2.3078   34.305   2.9306   54.293   2.1253   57.970   2.5277 -3.676163 3.302450 
1 1 1   15    9    8 o   10.822   1.6967   1.2427   0.2523   1.2456   0.5338   1.2401   0.4782   10.818   2.5132   10.827   2.2801 -0.9281158E-02 3.393433 
1 1 1   15    9    9 o   36.490   1.0527   13.286   0.5336   12.106   0.9398   14.837   1.2345   34.664   1.3556   38.316   1.6110 -3.651855 2.105416 
1 1 1   15    9   10 o   19.216   1.4132   3.8819   0.3576   4.4432   0.6228   3.1252   0.8397   20.977   1.4846   17.456   2.4052 3.520601 2.826443 
1 1 1   15    9   11 o   24.110   1.2915   6.0950   0.4217   7.5962   0.8063   4.4487   0.8842   27.393   1.4718   20.827   2.1227 6.565985 2.582980 
1 1 1   15    9   12 o   19.918   1.5267   4.0862   0.4084   4.1596   0.6951   3.9816   0.9898   20.229   1.7181   19.608   2.5241 0.6209717 3.053380 
1 1 1   15    9   13 o   18.736   2.5034   4.1643   0.4917   4.6712   0.7062   3.0029   1.6182   21.438   1.6472   16.035   4.7280 5.402813 5.006731 
1 1 1   15    9   14 o   12.812   2.8363   1.7377   0.5028   1.5293   0.7340   2.1910   1.5960   11.761   3.0831   13.863   4.7616 -2.101741 5.672580 
1 1 1   15    9   15 o   32.482   1.8319   10.860   1.1900   10.860   1.1900  ?   ?    32.482   1.8319  ?   ?       ?      ? 
1 1 1   15    9   16 o   7.0248   2.8150   0.3114   0.6006   0.3114   0.6006  ?   ?    7.0248   2.8150  ?   ?       ?      ? 
1 1 1   15    9   17 o   14.528   2.7073   2.6144   0.5188   2.9362   0.7174   1.7739   1.8740   16.670   2.1516   12.386   4.9688 4.284224 5.414642 
1 1 1   15   10  -15 o   18.139   2.8674   4.1828   0.6831   4.7713   1.0844   3.1808   1.8462   21.029   2.5783   15.250   5.1225 5.778350 5.734814 
1 1 1   15   10  -14 o   9.0342   2.5735   0.2568   0.5510   1.3735   1.1789  -0.7229   1.0343   11.303   4.0713   6.7649   3.1489 4.538555 5.146954 
1 1 1   15   10  -13 o   14.302   3.2597   2.4389   0.7219   2.2355   1.1900   2.7527   1.8351   13.752   4.0544   14.852   5.1054 -1.100087 6.519497 
1 1 1   15   10  -12 o   19.996   1.7376   4.2015   0.4831   3.7925   1.0343   4.5600   0.9064   18.981   2.7246   21.010   2.1571 -2.028906 3.475117 
1 1 1   15   10  -11 o   26.463   1.3260   7.1545   0.4958   6.8177   0.9620   7.5128   1.0232   25.825   1.8626   27.102   1.8877 -1.276585 2.651937 
1 1 1   15   10  -10 o   24.119   1.5460   6.0220   0.5212   6.8733   1.0232   5.1383   1.0621   25.929   1.9731   22.308   2.3806 3.620882 3.091941 
1 1 1   15   10   -9 o   13.978   1.8117   2.0706   0.3468   1.5014   0.6617   2.6970   0.7285   11.763   2.8408   16.193   2.2493 -4.430763 3.623486 
1 1 1   15   10   -8 o   64.942   1.6105   43.074   1.4382   40.901   2.4969   46.028   3.3922   63.257   1.9736   66.627   2.5456 -3.370163 3.221085 
1 1 1   15   10   -7 o   10.952   1.7441   1.1539   0.2977   2.4190   0.7118   0.2447   0.5116   15.358   2.3174   6.5458   2.6073 8.812069 3.488292 
1 1 1   15   10   -6 o   20.215   1.3022   4.2299   0.3601   2.9973   0.7174   5.4719   0.7229   17.156   2.0907   23.274   1.5530 -6.118610 2.604423 
1 1 1   15   10   -5 o   38.335   1.0897   14.794   0.5891   16.427   1.2456   13.330   1.1177   40.335   1.5441   36.335   1.5381 3.999821 2.179480 
1 1 1   15   10   -4 o   24.421   1.0434   5.7973   0.3479   4.4988   0.5783   7.7575   0.8731   21.129   1.3686   27.712   1.5753 -6.582367 2.086710 
1 1 1   15   10   -3 o   35.297   1.1449   12.589   0.5711   12.634   1.1678   12.545   1.1177   35.351   1.6517   35.242   1.5858 0.1097412 2.289743 
1 1 1   15   10   -2 o   14.456   1.7041   2.0952   0.3272   3.3477   0.8063   1.2401   0.5505   18.125   2.2244   10.787   2.5823 7.337570 3.408242 
1 1 1   15   10   -1 o   44.608   1.2465   20.070   0.7796   20.903   1.7072   19.369   1.4347   45.424   1.8792   43.792   1.6381 1.631256 2.492944 
1 1 1   15   10    0 o   12.276   1.6218   1.5793   0.2666   1.4570   0.6117   1.6738   0.4727   11.695   2.6726   12.858   1.8380 -1.163773 3.243598 
1 1 1   15   10    1 o   24.131   1.1649   6.1191   0.3735   4.4487   0.8230   7.5072   0.6840   20.942   1.9649   27.320   1.2518 -6.377539 2.329822 
1 1 1   15   10    2 o   17.277   1.1119   3.0010   0.2699   3.5645   0.5783   2.5080   0.5060   18.794   1.5386   15.759   1.6056 3.035982 2.223789 
1 1 1   15   10    3 o   28.733   0.9440   8.2883   0.3817   8.7863   0.8230   7.8576   0.7118   29.526   1.3937   27.940   1.2738 1.586142 1.888093 
1 1 1   15   10    4 o   21.607   1.0602   4.5718   0.3024   5.3885   0.8063   4.0817   0.4838   23.069   1.7476   20.144   1.2009 2.925549 2.120438 
1 1 1   15   10    5 o   7.4091   1.9349   0.4441   0.2569   0.3503   0.6840   0.5005   0.4115   7.6188   3.0210   7.1994   2.4184 0.4193873 3.869773 
1 1 1   15   10    6 o   14.369   1.3549   2.0987   0.2677   2.0798   0.6173   2.1131   0.4727   14.282   2.1610   14.456   1.6349 -0.1737776 2.709782 
1 1 1   15   10    7 o   18.309   1.0850   3.4388   0.2735   2.9640   0.5950   3.8426   0.5060   17.093   1.7405   19.525   1.2959 -2.431326 2.169970 
1 1 1   15   10    8 o   44.335   1.1558   19.758   0.7155   17.839   1.2790   22.194   1.6238   41.960   1.5241   46.710   1.7381 -4.749996 2.311695 
1 1 1   15   10    9 o   42.381   1.3246   18.195   0.7436   17.728   1.2234   18.918   1.8963   41.854   1.4615   42.909   2.2097 -1.054951 2.649279 
1 1 1   15   10   10 o   44.028   1.4401   19.864   0.8936   22.227   1.8240   17.595   1.7517   46.637   1.9555   41.419   2.1146 5.218510 2.880194 
1 1 1   15   10   11 o   18.443   2.4097   4.3805   0.4930   5.5998   0.7452   1.9964   1.4570   23.475   1.5871   13.411   4.5506 10.06461 4.819408 
1 1 1   15   10   12 o   26.437   1.6061   7.2452   0.5430   7.2514   0.8675   7.2348   1.4514   26.680   1.6258   26.194   2.7704 0.4853573 3.212241 
1 1 1   15   10   13 f   21.610   2.1616   4.8658   0.9342   4.8658   0.9342  ?   ?    21.610   2.1616  ?   ?       ?      ? 
1 1 1   15   10   14 o   45.818   2.4022   23.500   1.5055   26.409   2.7860   20.080   3.2754   49.640   2.8062   41.997   3.8996 7.643097 4.804334 
1 1 1   15   10   15 o   6.8259   2.7356   0.3114   0.5672   0.3114   0.5672  ?   ?    6.8259   2.7356  ?   ?       ?      ? 
1 1 1   15   11  -13 o   15.103   2.9476   2.8457   0.6417   3.0085   1.4681   2.7193   1.1400   15.246   4.5059   14.959   3.8012 0.2865229 5.895107 
1 1 1   15   11  -12 o   37.262   1.6309   14.729   0.8460   12.429   1.7406   16.905   1.6460   34.207   2.5442   40.317   2.0414 -6.109985 3.261889 
1 1 1   15   11  -11 o   21.553   1.9705   4.8221   0.5666   6.1003   1.4959   4.0428   0.9120   23.528   3.1790   19.578   2.3292 3.949989 3.940943 
1 1 1   15   11  -10 o   22.366   1.8607   5.2904   0.5839   6.0558   1.1734   4.5321   1.1622   24.064   2.4380   20.669   2.8116 3.395029 3.721380 
1 1 1   15   11   -9 o   30.355   1.3731   9.4747   0.5880   8.8363   1.1845   10.104   1.1678   29.305   2.0210   31.405   1.8593 -2.099895 2.746104 
1 1 1   15   11   -8 o   33.160   1.4281   11.189   0.6640   9.3701   1.2123   13.391   1.4681   30.214   2.0062   36.106   2.0330 -5.892467 2.856205 
1 1 1   15   11   -7 o   35.754   1.3121   13.070   0.6616   12.217   1.3402   13.902   1.3068   34.567   1.9385   36.942   1.7688 -2.374790 2.624204 
1 1 1   15   11   -6 o   12.518   1.8846   1.7081   0.3282   1.1789   0.7007   2.1743   0.6173   10.476   3.1167   14.561   2.1195 -4.085741 3.769108 
1 1 1   15   11   -5 o   8.7854   2.0635   0.7439   0.3128   0.3948   0.6284   1.0899   0.6228   7.4919   2.9156   10.079   2.9209 -2.587045 4.127064 
1 1 1   15   11   -4 o   33.215   1.1335   11.170   0.5305   10.710   1.0010   11.689   1.1289   32.507   1.5396   33.922   1.6639 -1.414795 2.266921 
1 1 1   15   11   -3 o   14.835   1.6056   2.3230   0.3214   2.0075   0.6840   2.6025   0.6061   13.703   2.5903   15.967   1.8981 -2.264276 3.211286 
1 1 1   15   11   -2 o   14.432   1.8188   2.4474   0.3337   1.1066   0.7507   3.5201   0.6006   10.239   3.2607   18.624   1.6124 -8.385041 3.637580 
1 1 1   15   11   -1 o   30.683   0.9817   9.5930   0.4210   8.2190   0.8619   10.905   0.8230   28.487   1.5129   32.879   1.2516 -4.391811 1.963466 
1 1 1   15   11    0 o   20.231   1.1942   4.0552   0.3234   4.7157   0.8341   3.6368   0.5283   21.493   1.9405   18.969   1.3925 2.523724 2.388447 
1 1 1   15   11    1 o   6.4748   1.9680   0.0262   0.2947  -0.3059   0.8953   0.1891   0.4393   6.9608   3.1161   5.9888   2.4044 0.9719863 3.935917 
1 1 1   15   11    2 o   9.6358   1.6101   0.8589   0.2088   1.8295   0.6117   0.3559   0.3170   13.117   2.4229   6.1551   2.1213 6.961465 3.220266 
1 1 1   15   11    3 o   54.143   1.2271   29.767   0.9371   28.422   1.7795   31.263   1.9797   52.881   1.6825   55.405   1.7866 -2.523697 2.454140 
1 1 1   15   11    4 f   7.7961   2.0077   0.5142   0.2765   0.7674   0.6896   0.3448   0.4616   8.9213   3.1235   6.6708   2.5234 2.250468 4.015461 
1 1 1   15   11    5 o   29.285   1.0775   8.6823   0.4459   8.4526   0.8675   8.9253   0.9176   28.892   1.5013   29.677   1.5459 -0.7857094 2.154906 
1 1 1   15   11    6 o   36.254   1.1322   13.253   0.5773   11.795   1.0677   14.970   1.2568   34.107   1.5652   38.401   1.6364 -4.293304 2.264424 
1 1 1   15   11    7 o   24.650   1.0414   6.1154   0.3605   5.1439   0.6673   7.2570   0.7841   22.533   1.4808   26.768   1.4646 -4.234850 2.082734 
1 1 1   15   11    8 o   34.627   1.5212   12.549   0.7075   13.563   1.2345   11.189   1.6572   36.486   1.6918   32.768   2.5286 3.718693 3.042372 
1 1 1   15   11    9 o   37.032   1.6037   14.171   0.8193   13.874   1.4458   14.558   1.8907   36.748   1.9672   37.317   2.5333 -0.5685043 3.207464 
1 1 1   15   11   10 o   10.343   2.1865   0.8343   0.4528   2.2466   0.8786  -0.6673   0.9342   14.202   3.1740   6.4838   3.0082 7.717843 4.373064 
1 1 1   15   11   11 o   6.9620   2.1461  -0.0247   0.3851   0.2224   0.6117  -0.4449   1.0399   6.7812   2.7943   7.1429   3.2580 -0.3617411 4.292137 
1 1 1   15   11   12 o   7.6306   3.4014  -0.1835   1.0566  -0.1835   1.0566  ?   ?    7.6306   3.4014  ?   ?       ?      ? 
1 1 1   15   11   13 o   12.525   3.0987   1.8129   0.7730   1.8129   0.7730  ?   ?    12.525   3.0987  ?   ?       ?      ? 
1 1 1   15   12  -10 o   7.6925   2.3849  -0.0127   0.4902   0.4338   1.1177  -0.3615   0.8731   8.8159   3.7136   6.5691   2.9933 2.246714 4.769778 
1 1 1   15   12   -9 o   25.123   1.6692   6.7069   0.5752   6.2060   1.2957   7.1069   1.0343   24.079   2.6905   26.166   1.9765 -2.087610 3.338469 
1 1 1   15   12   -8 o   32.231   1.4609   10.810   0.6659   10.738   1.3235   10.883   1.3402   32.127   2.0598   32.335   2.0723 -0.2078934 2.921866 
1 1 1   15   12   -7 o   9.4800   2.2876   0.8728   0.3969   0.2113   1.0176   1.2957   0.6506   8.2098   3.5042   10.750   2.9417 -2.540375 4.575249 
1 1 1   15   12   -6 o   13.768   2.6188   0.0000   0.0000  ?   ?    2.0520   0.6951  ?   ?    13.768   2.6188      ?      ? 
1 1 1   15   12   -5 o   36.433   1.6075   13.774   0.8117   13.886   1.4625   13.635   1.8240   36.750   1.9898   36.117   2.5251 0.6330605 3.214900 
1 1 1   15   12   -4 o   12.483   2.5080   1.7163   0.4494   1.9852   1.0955   1.5293   0.7618   13.218   3.8879   11.748   3.1693 1.470115 5.015967 
1 1 1   15   12   -3 o   12.324   2.6192   1.5669   0.4108   1.8852   1.4903   1.4458   0.5672   13.085   4.5909   11.562   2.5227 1.523358 5.238408 
1 1 1   15   12   -2 o   17.154   2.3712   2.8350   0.4031   4.2207   1.6460   2.3856   0.5338   19.020   4.4094   15.289   1.7459 3.731020 4.742436 
1 1 1   15   12   -1 o   16.118   2.4386   2.9695   0.4751   2.4023   1.4069   3.2587   0.7174   14.422   4.4422   17.814   2.0134 -3.392463 4.877162 
1 1 1   15   12    0 o   12.534   1.7576   1.7505   0.2469   1.4125   0.7785   1.9074   0.3615   11.335   3.2595   13.733   1.3160 -2.398203 3.515133 
1 1 1   15   12    1 o   32.406   1.2672   10.660   0.5758   11.617   1.2735   9.8706   1.0510   33.687   1.8901   31.125   1.6884 2.562067 2.534380 
1 1 1   15   12    2 o   23.754   2.4499   7.0769   0.6034   3.7759   1.6683   8.9475   0.9454   17.850   4.6334   29.659   1.5937 -11.80945 4.899868 
1 1 1   15   12    3 o   21.102   1.6229   4.8496   0.4331   3.6257   1.0566   5.6999   0.7340   18.526   2.8517   23.678   1.5501 -5.152330 3.245717 
1 1 1   15   12    4 o   33.543   1.6708   11.696   0.7923   11.278   1.5682   12.123   1.6015   32.927   2.3813   34.160   2.3442 -1.232037 3.341519 
1 1 1   15   12    5 o   50.106   1.7036   26.432   1.1854   21.560   2.4190   31.113   2.3245   45.299   2.6700   54.912   2.1165 -9.613022 3.407164 
1 1 1   15   12    6 o   10.833   2.0760   1.2860   0.3125   0.0945   1.2456   1.6850   0.4171   8.8147   3.8218   12.851   1.6227 -4.036055 4.152041 
1 1 1   15   12    7 o   9.0646   2.1714   0.8502   0.3290   0.7007   0.8175   0.9509   0.5505   8.8201   3.3518   9.3091   2.7612 -0.4890327 4.342723 
1 1 1   15   12    8 o   8.5185   3.9365  -0.7396   1.5793  -0.7396   1.5793  ?   ?    8.5185   3.9365  ?   ?       ?      ? 
1 1 1   15   12    9 o   20.249   1.8680   4.3722   0.5329   3.8259   1.0232   4.9659   1.1122   18.898   2.7072   21.599   2.5746 -2.700926 3.735964 
1 1 1   15   12   10 o   18.584   3.7969   4.1318   1.3624   4.1318   1.3624  ?   ?    18.584   3.7969  ?   ?       ?      ? 
1 1 1   15   13   -7 f   8.6022   3.2622   0.0000   0.0000  ?   ?    0.7062   0.7730  ?   ?    8.6022   3.2622      ?      ? 
1 1 1   15   13   -6 o   15.264   3.0039   2.9548   0.6818   2.4802   1.4125   3.3977   1.3179   13.909   4.4770   16.619   4.0062 -2.710130 6.007744 
1 1 1   15   13   -5 o   15.862   1.9321   2.7464   0.4091   2.8583   0.9620   2.6637   0.7118   15.844   3.1477   15.879   2.2413 -0.3511143E-01 3.864124 
1 1 1   15   13   -4 o   18.779   2.4437   3.9461   0.5345   4.1651   1.6071   3.8370   0.8008   18.385   4.4188   19.174   2.0882 -0.7881775 4.887392 
1 1 1   15   13   -3 o   20.492   1.8046   0.0000   0.0000  ?   ?    4.3264   0.7396  ?   ?    20.492   1.8046      ?      ? 
1 1 1   15   13   -2 o   10.591   3.0911   0.0000   0.0000  ?   ?    1.2512   0.6951  ?   ?    10.591   3.0911      ?      ? 
1 1 1   15   13   -1 o   8.6372   3.3238   0.0000   0.0000  ?   ?    0.6339   0.8119  ?   ?    8.6372   3.3238      ?      ? 
1 1 1   15   13    0 o   13.877   2.0886   2.1456   0.4059   1.5960   0.8230   2.6804   0.8008   11.840   3.3343   15.913   2.5161 -4.072330 4.177110 
1 1 1   15   13    1 o   20.309   1.8737   4.8004   0.4427   3.0363   1.0788   6.0280   0.7507   16.331   3.4138   24.287   1.5455 -7.956001 3.747339 
1 1 1   15   13    2 o   9.6314   2.1632   0.9164   0.2803   1.3680   0.9342   0.7229   0.4004   11.077   3.6439   8.1863   2.3322 2.890220 4.326334 
1 1 1   15   13    3 o   23.418   1.5040   5.7619   0.4633   5.4719   1.1567   5.9557   0.7730   22.718   2.5457   24.118   1.6024 -1.400175 3.008055 
1 1 1   15   13    4 o   23.212   1.7262   5.8878   0.5301   4.6156   1.2067   6.8844   0.9454   20.617   2.9266   25.808   1.8315 -5.191048 3.452454 
1 1 1   15   13    5 o   17.070   1.8861   3.3607   0.3940   2.3968   0.9509   4.0428   0.6729   14.352   3.3673   19.788   1.7002 -5.436704 3.772180 
1 1 1   15   13    6 o   10.257   2.4631   1.1371   0.4503   0.5783   1.1011   1.5237   0.7618   9.0610   3.7432   11.453   3.2024 -2.392310 4.926153 
1 1 1   15   13    7 o   12.558   3.2519   0.0000   0.0000  ?   ?    1.8518   0.8230  ?   ?    12.558   3.2519      ?      ? 
1 1 1   16    0  -24 o   35.003   2.9971   13.046   2.0687   13.046   2.0687   13.046   2.0687   35.003   2.9971   35.003   2.9971 -0.000000 0.000000 
1 1 1   16    0  -23 o   23.463   3.1712   6.0002   1.4458   6.0002   1.4458   6.0002   1.4458   23.463   3.1712   23.463   3.1712 -0.000000 0.000000 
1 1 1   16    0  -22 o   3.8772   2.7486  -0.8341   0.8175  -0.8341   0.8175  -0.8341   0.8175   3.8772   2.7486   3.8772   2.7486 -0.000000 0.000000 
1 1 1   16    0  -21 o   6.5500   3.7719   0.5950   0.7785   0.5950   0.7785   0.5950   0.7785   6.5500   3.7719   6.5500   3.7719 -0.000000 0.000000 
1 1 1   16    0  -20 o   38.092   1.6933   14.681   1.2846   14.681   1.2846   14.681   1.2846   38.092   1.6933   38.092   1.6933 -0.000000 0.000000 
1 1 1   16    0  -19 o   62.255   2.4784   39.327   3.0752   39.327   3.0752   39.327   3.0752   62.255   2.4784   62.255   2.4784 -0.000000 0.000000 
1 1 1   16    0  -18 o   34.471   1.7929   12.028   1.2290   12.028   1.2290   12.028   1.2290   34.471   1.7929   34.471   1.7929 -0.000000 0.000000 
1 1 1   16    0  -17 o   46.158   2.2095   21.582   2.0297   21.582   2.0297   21.582   2.0297   46.158   2.2095   46.158   2.2095 -0.000000 0.000000 
1 1 1   16    0  -16 o   11.295   2.6056   1.4681   0.5116   1.4681   0.5116   1.4681   0.5116   11.295   2.6056   11.295   2.6056 -0.000000 0.000000 
1 1 1   16    0  -15 o   63.834   2.2757   41.090   2.8972   41.090   2.8972   41.090   2.8972   63.834   2.2757   63.834   2.2757 -0.000000 0.000000 
1 1 1   16    0  -14 o   43.152   1.8697   18.774   1.6071   18.774   1.6071   18.774   1.6071   43.152   1.8697   43.152   1.8697 -0.000000 0.000000 
1 1 1   16    0  -13 o   76.389   3.1344   58.979   4.7713   58.979   4.7713   58.979   4.7713   76.389   3.1344   76.389   3.1344 -0.000000 0.000000 
1 1 1   16    0  -12 o   49.619   2.1663   24.824   2.1410   24.824   2.1410   24.824   2.1410   49.619   2.1663   49.619   2.1663 -0.000000 0.000000 
1 1 1   16    0  -11 o   8.1075   3.3198   0.9231   0.5283   0.9231   0.5283   0.9231   0.5283   8.1075   3.3198   8.1075   3.3198 -0.000000 0.000000 
1 1 1   16    0  -10 o  146.873   6.2643  220.023   18.329  220.023   18.329  220.023   18.329  146.873   6.2643  146.873   6.2643 -0.000000 0.000000 
1 1 1   16    0   -9 o   16.645   1.6323   2.8528   0.5338   2.8528   0.5338   2.8528   0.5338   16.645   1.6323   16.645   1.6323 -0.000000 0.000000 
1 1 1   16    0   -8 o   36.891   1.7877   13.719   1.3124   13.719   1.3124   13.719   1.3124   36.891   1.7877   36.891   1.7877 -0.000000 0.000000 
1 1 1   16    0   -7 o   24.660   1.4192   6.1448   0.6951   6.1448   0.6951   6.1448   0.6951   24.660   1.4192   24.660   1.4192 -0.000000 0.000000 
1 1 1   16    0   -6 o   19.935   1.3659   4.0317   0.5394   4.0317   0.5394   4.0317   0.5394   19.935   1.3659   19.935   1.3659 -0.000000 0.000000 
1 1 1   16    0   -5 o   14.106   1.8859   2.0965   0.5172   2.0965   0.5172   2.0965   0.5172   14.106   1.8859   14.106   1.8859 -0.000000 0.000000 
1 1 1   16    0   -4 o   46.241   2.2176   21.554   2.0409   21.554   2.0409   21.554   2.0409   46.241   2.2176   46.241   2.2176 -0.000000 0.000000 
1 1 1   16    0   -3 o   98.240   5.1269   97.861   10.015   97.861   10.015   97.861   10.015   98.240   5.1269   98.240   5.1269 -0.000000 0.000000 
1 1 1   16    0   -2 o   46.139   2.5351   21.510   2.3245   21.510   2.3245   21.510   2.3245   46.139   2.5351   46.139   2.5351 -0.000000 0.000000 
1 1 1   16    0   -1 o   41.495   2.2930   17.395   1.8907   17.395   1.8907   17.395   1.8907   41.495   2.2930   41.495   2.2930 -0.000000 0.000000 
1 1 1   16    0    0 o   61.075   2.6098   37.558   3.1753   37.558   3.1753   37.558   3.1753   61.075   2.6098   61.075   2.6098 -0.000000 0.000000 
1 1 1   16    0    1 o   63.228   2.9691   40.317   3.7369   40.317   3.7369   40.317   3.7369   63.228   2.9691   63.228   2.9691 -0.000000 0.000000 
1 1 1   16    0    2 o   7.5343   2.2499   0.7007   0.2947   0.7007   0.2947   0.7007   0.2947   7.5343   2.2499   7.5343   2.2499 -0.000000 0.000000 
1 1 1   16    0    3 o   82.123   3.4839   67.988   5.6999   67.988   5.6999   67.988   5.6999   82.123   3.4839   82.123   3.4839 -0.000000 0.000000 
1 1 1   16    0    4 o  153.714   6.4459  239.787   19.741  239.787   19.741  239.787   19.741  153.714   6.4459  153.714   6.4459 -0.000000 0.000000 
1 1 1   16    0    5 o   16.370   1.2896   2.7304   0.4171   2.7304   0.4171   2.7304   0.4171   16.370   1.2896   16.370   1.2896 -0.000000 0.000000 
1 1 1   16    0    6 o   76.135   3.2115   58.423   4.8714   58.423   4.8714   58.423   4.8714   76.135   3.2115   76.135   3.2115 -0.000000 0.000000 
1 1 1   16    0    7 o   62.189   2.6663   38.960   3.3032   38.960   3.3032   38.960   3.3032   62.189   2.6663   62.189   2.6663 -0.000000 0.000000 
1 1 1   16    0    8 o   26.767   1.4740   7.2348   0.7841   7.2348   0.7841   7.2348   0.7841   26.767   1.4740   26.767   1.4740 -0.000000 0.000000 
1 1 1   16    0    9 o   83.129   3.5325   69.817   5.8501   69.817   5.8501   69.817   5.8501   83.129   3.5325   83.129   3.5325 -0.000000 0.000000 
1 1 1   16    0   10 o  172.939   8.0880  308.264   27.844  308.264   27.844  308.264   27.844  172.939   8.0880  172.939   8.0880 -0.000000 0.000000 
1 1 1   16    0   11 o   30.578   2.0091   9.4869   1.2178   9.4869   1.2178   9.4869   1.2178   30.578   2.0091   30.578   2.0091 -0.000000 0.000000 
1 1 1   16    0   12 o   20.094   1.6115   4.1206   0.6395   4.1206   0.6395   4.1206   0.6395   20.094   1.6115   20.094   1.6115 -0.000000 0.000000 
1 1 1   16    0   13 o   28.174   1.7307   8.0411   0.9676   8.0411   0.9676   8.0411   0.9676   28.174   1.7307   28.174   1.7307 -0.000000 0.000000 
1 1 1   16    0   14 o  107.734   5.1167  119.070   10.972  119.070   10.972  119.070   10.972  107.734   5.1167  107.734   5.1167 -0.000000 0.000000 
1 1 1   16    0   15 o   78.252   3.3497   62.177   5.2217   62.177   5.2217   62.177   5.2217   78.252   3.3497   78.252   3.3497 -0.000000 0.000000 
1 1 1   16    0   16 o   50.604   2.3014   25.897   2.3189   25.897   2.3189   25.897   2.3189   50.604   2.3014   50.604   2.3014 -0.000000 0.000000 
1 1 1   16    0   17 o   49.723   2.2806   25.041   2.2577   25.041   2.2577   25.041   2.2577   49.723   2.2806   49.723   2.2806 -0.000000 0.000000 
1 1 1   16    0   18 o   39.503   1.9885   15.804   1.5626   15.804   1.5626   15.804   1.5626   39.503   1.9885   39.503   1.9885 -0.000000 0.000000 
1 1 1   16    0   19 o   36.789   1.8311   13.708   1.3402   13.708   1.3402   13.708   1.3402   36.789   1.8311   36.789   1.8311 -0.000000 0.000000 
1 1 1   16    0   20 o   21.942   1.7713   4.9381   0.7674   4.9381   0.7674   4.9381   0.7674   21.942   1.7713   21.942   1.7713 -0.000000 0.000000 
1 1 1   16    0   21 o   5.9707   3.8260   0.1779   0.9954   0.1779   0.9954   0.1779   0.9954   5.9707   3.8260   5.9707   3.8260 -0.000000 0.000000 
1 1 1   16    0   22 o   27.685   2.0926   7.8965   1.1455   7.8965   1.1455   7.8965   1.1455   27.685   2.0926   27.685   2.0926 -0.000000 0.000000 
1 1 1   16    0   23 o   8.8849   5.2830   1.1344   1.6071   1.1344   1.6071   1.1344   1.6071   8.8849   5.2830   8.8849   5.2830 -0.000000 0.000000 
1 1 1   16    0   24 o   5.9473   4.1316  -0.8619   1.6182  -0.8619   1.6182  -0.8619   1.6182   5.9473   4.1316   5.9473   4.1316 -0.000000 0.000000 
1 1 1   16    1  -24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1  -23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1  -22 o   9.7516   2.9914   0.3220   0.6135   0.7674   2.0631   0.1335   0.8731   11.826   5.0165   7.6771   3.2603 4.148853 5.982889 
1 1 1   16    1  -21 o   37.789   1.4042   14.573   0.7490   15.587   1.5737   13.652   1.4292   39.028   2.0162   36.550   1.9551 2.478115 2.808415 
1 1 1   16    1  -20 o   17.692   1.5815   3.1835   0.3921   3.7870   0.8731   2.6915   0.7118   19.191   2.2747   16.194   2.1978 2.997385 3.162967 
1 1 1   16    1  -19 o   41.045   1.2106   16.912   0.6976   14.564   1.2790   19.730   1.5348   37.943   1.6854   44.147   1.7383 -6.203648 2.421222 
1 1 1   16    1  -18 o   24.946   1.3560   6.2590   0.4736   6.6898   1.0510   5.9057   0.8619   25.705   2.0444   24.187   1.7818 1.517418 2.711916 
1 1 1   16    1  -17 o   45.303   1.3174   20.638   0.8411   23.272   1.7851   18.290   1.5904   48.029   1.8583   42.576   1.8677 5.452663 2.634715 
1 1 1   16    1  -16 o   74.301   1.9600   56.028   2.0413   59.591   4.4988   53.068   3.7369   76.362   2.9457   72.239   2.5865 4.122681 3.920093 
1 1 1   16    1  -15 o   36.729   1.2007   13.459   0.6179   10.955   1.1344   16.455   1.3569   33.004   1.7186   40.454   1.6771 -7.450256 2.401302 
1 1 1   16    1  -14 o   24.043   1.2186   5.8094   0.4140   5.8779   0.8508   5.7444   0.8063   24.178   1.7595   23.907   1.6864 0.2707367 2.437159 
1 1 1   16    1  -13 o   68.106   1.8937   46.886   1.8239   47.006   3.6646   46.767   3.6313   68.191   2.6871   68.022   2.6692 0.1688004 3.787470 
1 1 1   16    1  -12 o   62.663   1.8416   39.556   1.6304   40.673   3.3699   38.509   3.1586   63.510   2.6531   61.817   2.5548 1.693356 3.683175 
1 1 1   16    1  -11 o   31.478   1.2153   9.2985   0.5051   6.9456   0.7897   13.474   1.4014   26.322   1.5000   36.634   1.9126 -10.31189 2.430653 
1 1 1   16    1  -10 o   55.601   2.0214   31.135   1.5874   28.783   3.0752   33.644   3.2809   53.430   2.8778   57.771   2.8396 -4.341358 4.042883 
1 1 1   16    1   -9 o  170.871   5.1905  303.724   12.532  313.408   25.853  294.612   24.323  173.408   7.4543  168.335   7.2247 5.073212 10.38091 
1 1 1   16    1   -8 o   67.351   2.0428   45.570   1.9417   43.409   3.7036   47.952   4.0817   65.686   2.8192   69.017   2.9570 -3.331039 4.085546 
1 1 1   16    1   -7 o  138.986   4.1754  196.479   8.1101  222.609   18.345  175.775   14.536  146.967   6.2413  131.005   5.5480 15.96283 8.350719 
1 1 1   16    1   -6 o   70.097   2.2172   49.360   2.1823   48.174   4.0539   50.743   4.7268   69.215   2.9285   70.979   3.3297 -1.763992 4.434313 
1 1 1   16    1   -5 o   22.983   1.1729   5.2792   0.3789   5.1272   0.7062   5.4553   0.8175   22.628   1.5605   23.337   1.7514 -0.7087345 2.345791 
1 1 1   16    1   -4 o   46.430   1.5984   21.607   1.0492   22.171   2.1410   21.065   2.0575   47.024   2.2765   45.837   2.2444 1.186832 3.196831 
1 1 1   16    1   -3 o   61.255   2.1473   37.727   1.8549   38.437   3.5812   36.963   3.8482   61.867   2.8943   60.644   3.1728 1.223278 4.294569 
1 1 1   16    1   -2 o  129.316   4.2063  169.838   7.6754  179.067   16.166  161.495   14.614  132.599   6.0957  126.034   5.7977 6.565315 8.412510 
1 1 1   16    1   -1 o   92.061   3.1573   83.665   4.0255  105.424   9.5537   67.821   6.9567  102.129   4.6772   81.992   4.2423 20.13716 6.314559 
1 1 1   16    1    0 o   73.202   2.3976   51.443   2.3805   73.393   6.1003   37.397   3.9038   85.404   3.5715   61.001   3.1998 24.40308 4.795191 
1 1 1   16    1    1 o  114.429   3.7953  133.132   6.0747  137.093   11.322  128.546   13.107  116.413   4.8629  112.445   5.8282 3.968498 7.590503 
1 1 1   16    1    2 o   66.766   2.0091   44.252   1.8714   50.332   4.2708   39.510   3.3310   70.785   3.0167   62.748   2.6543 8.037659 4.018179 
1 1 1   16    1    3 o  166.840   4.9830  285.328   11.757  284.864   23.500  285.792   23.528  166.703   7.0486  166.976   7.0454 -0.2733765 9.965958 
1 1 1   16    1    4 o   24.714   0.9754   5.8489   0.3276   4.2875   0.5394   8.2635   0.8341   20.697   1.3031   28.731   1.4516 -8.033588 1.950732 
1 1 1   16    1    5 o   71.144   2.1295   50.309   2.1154   44.843   3.7759   57.272   4.8102   66.819   2.8254   75.468   3.1869 -8.649284 4.259049 
1 1 1   16    1    6 o   78.215   2.4533   61.415   2.6905   58.568   4.9381   64.824   5.9113   76.270   3.2373   80.159   3.6872 -3.889450 4.906653 
1 1 1   16    1    7 o   59.758   1.8233   35.063   1.5018   42.891   3.6257   29.528   2.5636   65.294   2.7765   54.221   2.3640 11.07281 3.646541 
1 1 1   16    1    8 o  142.811   4.5041  209.844   9.0338  203.869   16.788  216.804   19.558  140.884   5.9582  144.739   6.7562 -3.855148 9.008170 
1 1 1   16    1    9 o  134.519   4.2300  185.780   8.0390  198.853   16.483  173.334   15.693  139.172   5.9216  129.866   6.0419 9.305771 8.459967 
1 1 1   16    1   10 o   32.836   1.3716   10.624   0.6202   9.3813   1.0621   12.367   1.4903   30.583   1.7365   35.089   2.1237 -4.505711 2.743230 
1 1 1   16    1   11 o  103.057   3.0736  108.463   4.4728  110.840   8.7473  105.974   9.1533  104.285   4.1939  101.829   4.4945 2.456841 6.147292 
1 1 1   16    1   12 f   91.963   2.9176   86.362   3.7775   98.345   7.7575   74.989   7.3627   98.264   3.9473   85.662   4.2975 12.60217 5.835214 
1 1 1   16    1   13 o   57.599   1.8846   33.522   1.5251   33.371   2.8583   33.694   3.2698   57.500   2.4855   57.698   2.8336 -0.1973763 3.769193 
1 1 1   16    1   14 o   23.329   1.1377   5.4430   0.3737   6.2171   0.8008   4.7657   0.7007   24.877   1.6095   21.780   1.6085 3.096445 2.275448 
1 1 1   16    1   15 o   40.247   1.3392   16.165   0.7550   19.736   1.6683   13.213   1.3791   44.272   1.8841   36.222   1.9037 8.050362 2.678430 
1 1 1   16    1   16 o   17.358   1.5970   3.0111   0.3853   2.2577   0.6896   3.9649   0.8731   14.925   2.3100   19.791   2.2057 -4.865382 3.193959 
1 1 1   16    1   17 o   31.333   1.2957   9.8314   0.5700   8.2969   1.0510   11.650   1.2456   28.681   1.8322   33.986   1.8326 -5.305084 2.591430 
1 1 1   16    1   18 o   21.333   1.3544   4.5849   0.4056   3.7814   0.7618   5.4998   0.8675   19.334   1.9702   23.331   1.8591 -3.997292 2.708871 
1 1 1   16    1   19 o   27.417   1.2631   7.6189   0.4891   7.7575   0.9565   7.4739   1.0010   27.684   1.7275   27.151   1.8434 0.5334187 2.526297 
1 1 1   16    1   20 o   39.981   1.3398   16.317   0.7563   15.315   1.5181   17.311   1.5070   38.730   1.9599   41.232   1.8275 -2.502380 2.679693 
1 1 1   16    1   21 f   7.9273   2.1918   0.1814   0.4065   0.8897   0.7229  -0.7285   0.9287   9.4217   3.2054   6.4328   2.9902 2.988925 4.383642 
1 1 1   16    1   22 o   11.828   2.6059   1.5224   0.4921   2.0409   1.0399   1.0566   0.9342   13.408   3.7389   10.249   3.6309 3.159530 5.211829 
1 1 1   16    1   23 o   13.081   3.4093   0.0000   0.0000  ?   ?    1.9686   0.9009  ?   ?    13.081   3.4093      ?      ? 
1 1 1   16    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2  -23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2  -22 o   28.377   2.5378   0.0000   0.0000  ?   ?    8.5694   1.4403  ?   ?    28.377   2.5378      ?      ? 
1 1 1   16    2  -21 o   8.2594   2.4035   0.2473   0.4623   0.7452   0.9898  -0.1891   0.8675   9.5067   3.6677   7.0120   3.1074 2.494706 4.807021 
1 1 1   16    2  -20 o   26.851   1.3918   7.3476   0.5213   7.1680   0.9454   7.5684   1.1622   26.538   1.7811   27.164   2.1393 -0.6262608 2.783667 
1 1 1   16    2  -19 o   15.755   1.9940   2.7035   0.4212   1.7628   0.8508   3.6257   0.8341   12.699   3.3148   18.812   2.2170 -6.113372 3.987911 
1 1 1   16    2  -18 o   10.758   2.1895   1.2082   0.3711   0.6729   0.7563   1.7239   0.7285   8.8482   3.2536   12.669   2.9310 -3.820597 4.379091 
1 1 1   16    2  -17 o   17.615   1.6898   3.4193   0.3668   5.3274   0.7507   1.5960   0.7174   22.992   1.6326   12.238   2.9592 10.75393 3.379642 
1 1 1   16    2  -16 o   40.721   1.2456   16.735   0.7160   17.873   1.4292   15.593   1.4347   42.122   1.6965   39.321   1.8244 2.800743 2.491247 
1 1 1   16    2  -15 o   17.783   1.2912   3.1945   0.3239   3.3922   0.6395   2.9918   0.6562   18.347   1.7428   17.218   1.9056 1.129635 2.582330 
1 1 1   16    2  -14 o   22.146   1.0656   4.9270   0.3337   5.0604   0.6673   4.7935   0.6673   22.447   1.4864   21.845   1.5274 0.6026478 2.131270 
1 1 1   16    2  -13 o   40.850   1.1835   16.728   0.6821   18.156   1.4403   15.443   1.2957   42.499   1.6945   39.200   1.6527 3.299557 2.366981 
1 1 1   16    2  -12 o   51.296   1.6665   26.573   1.1961   26.314   2.6025   26.793   2.2132   51.025   2.5502   51.566   2.1460 -0.5413399 3.333022 
1 1 1   16    2  -11 o   59.495   1.7049   34.495   1.3840   44.059   3.4700   28.149   2.3022   66.091   2.6252   52.899   2.1761 13.19251 3.409812 
1 1 1   16    2  -10 o   79.354   2.4393   62.185   2.6372   74.739   6.5730   53.774   4.4042   85.748   3.8327   72.959   3.0183 12.78919 4.878517 
1 1 1   16    2   -9 o   60.608   1.8962   36.621   1.5936   33.632   2.7971   40.578   3.7036   57.809   2.4193   63.407   2.9205 -5.597469 3.792378 
1 1 1   16    2   -8 o   53.741   1.7724   28.400   1.3030   24.824   2.1966   33.616   3.2031   49.710   2.2094   57.772   2.7722 -8.061584 3.544898 
1 1 1   16    2   -7 o   85.944   2.6855   74.195   3.2452   84.849   7.0679   65.152   6.0002   91.596   3.8582   80.291   3.7365 11.30476 5.370974 
1 1 1   16    2   -6 o   53.247   1.7987   28.373   1.3483   26.331   2.5135   30.735   2.9084   51.198   2.4547   55.296   2.6298 -4.097904 3.597452 
1 1 1   16    2   -5 o   39.608   1.3967   15.402   0.7651   18.779   1.8240   12.962   1.3179   43.259   2.1082   35.956   1.8327 7.303356 2.793449 
1 1 1   16    2   -4 o   24.914   1.1900   5.2028   0.3560   2.5358   0.5060   11.533   1.2012   15.908   1.5905   33.919   1.7706 -18.01084 2.380071 
1 1 1   16    2   -3 o  190.083   6.4158  381.732   17.202  404.129   36.385  361.649   32.626  195.061   9.3266  185.105   8.8128 9.955429 12.83163 
1 1 1   16    2   -2 o   45.614   1.5633   20.142   0.9697   25.903   2.4579   16.388   1.6015   50.798   2.4193   40.431   1.9806 10.36751 3.126645 
1 1 1   16    2   -1 o   81.366   2.6505   66.745   3.0482   65.057   5.9446   68.522   6.2560   80.320   3.7006   82.413   3.7956 -2.092941 5.301003 
1 1 1   16    2    0 o   62.774   2.1801   39.394   1.9247   45.244   4.1762   34.394   3.5701   67.067   3.1135   58.482   3.0523 8.584927 4.360110 
1 1 1   16    2    1 o   83.238   2.8931   70.017   3.3881   70.290   6.4117   69.712   7.1847   83.460   3.8412   83.016   4.3273 0.4446716 5.786219 
1 1 1   16    2    2 o  149.827   5.0231  232.388   10.529  238.858   19.647  224.917   22.689  152.503   6.4414  147.151   7.7093 5.352219 10.04612 
1 1 1   16    2    3 o   61.866   1.8732   38.448   1.6381   37.442   3.1975   39.505   3.3588   61.040   2.6192   62.692   2.6788 -1.652134 3.746482 
1 1 1   16    2    4 o   53.621   1.6499   28.860   1.2503   29.540   2.5691   28.216   2.4357   54.232   2.3687   53.010   2.2974 1.221970 3.299798 
1 1 1   16    2    5 o  160.272   5.0967  267.208   11.538  247.772   22.449  287.761   23.740  154.218   7.2785  166.326   7.1364 -12.10851 10.19338 
1 1 1   16    2    6 o   76.457   2.4075   58.502   2.5646   63.684   5.8334   54.436   4.5766   79.400   3.6734   73.513   3.1128 5.886894 4.814923 
1 1 1   16    2    7 o   92.385   2.9049   85.861   3.7453   80.378   6.7287   92.745   8.4470   89.172   3.7729   95.597   4.4180 -6.425140 5.809786 
1 1 1   16    2    8 o   62.814   1.9988   39.245   1.7551   46.890   3.9761   33.204   3.1419   68.206   2.9148   57.423   2.7358 10.78312 3.997542 
1 1 1   16    2    9 o   67.876   2.0745   46.011   1.9520   42.363   3.4255   50.843   4.5377   64.841   2.6415   70.910   3.1996 -6.069267 4.149100 
1 1 1   16    2   10 o   48.355   1.5334   23.329   1.0333   21.777   1.8462   25.302   2.3467   46.563   1.9825   50.148   2.3398 -3.584724 3.066757 
1 1 1   16    2   11 o   62.374   1.8849   39.249   1.6624   39.644   3.3699   38.865   3.2809   62.679   2.6882   62.070   2.6429 0.6091537 3.769851 
1 1 1   16    2   12 o   46.800   1.5395   21.867   0.9892   20.637   1.7072   23.562   2.3523   45.295   1.8845   48.305   2.4348 -3.009914 3.078908 
1 1 1   16    2   13 o   10.031   1.5671   1.0384   0.2117   0.9231   0.3670   1.1956   0.5005   9.3933   2.0119   10.669   2.4032 -1.276108 3.134167 
1 1 1   16    2   14 o   37.752   1.4298   14.504   0.7520   16.260   1.4403   12.584   1.5737   40.199   1.7914   35.305   2.2288 4.894222 2.859520 
1 1 1   16    2   15 o   22.428   1.1673   4.6415   0.3337   3.5034   0.5005   6.9178   1.0010   18.675   1.3400   26.181   1.9116 -7.505859 2.334514 
1 1 1   16    2   16 o   39.843   1.2683   16.076   0.7098   17.428   1.3791   14.642   1.4625   41.601   1.6575   38.086   1.9200 3.515213 2.536530 
1 1 1   16    2   17 o   8.0332   2.1793   0.4452   0.3513   0.6061   0.6784   0.2725   0.7285   8.4532   3.0841   7.6132   3.0797 0.8399167 4.358521 
1 1 1   16    2   18 o   48.599   1.5246   24.082   1.0463   24.585   2.0464   23.556   2.1410   49.149   2.0819   48.049   2.2279 1.100105 3.049197 
1 1 1   16    2   19 f   35.086   1.2260   12.537   0.6024   13.085   1.1344   11.917   1.2846   35.950   1.5778   34.222   1.8768 1.728771 2.451920 
1 1 1   16    2   20 o   32.030   1.4691   10.407   0.6595   8.6973   1.2012   12.490   1.4625   29.146   2.0606   34.914   2.0945 -5.767933 2.938143 
1 1 1   16    2   21 o   11.723   2.1948   1.5293   0.3857   2.0075   0.7174   0.9732   0.8341   13.610   2.7316   9.8350   3.4361 3.775157 4.389616 
1 1 1   16    2   22 o   18.947   2.2813   4.0046   0.5978   3.8537   1.2012   4.1540   1.1900   18.398   3.3916   19.496   3.0520 -1.098272 4.562623 
1 1 1   16    2   23 o   6.6240   3.0789   0.0000   0.0000  ?   ?   -0.6228   0.9843  ?   ?    6.6240   3.0789      ?      ? 
1 1 1   16    3  -22 o   23.653   4.7164   0.0000   0.0000  ?   ?    6.9956   2.1521  ?   ?    23.653   4.7164      ?      ? 
1 1 1   16    3  -21 o   12.611   4.8177   0.0000   0.0000  ?   ?    1.7016   1.6961  ?   ?    12.611   4.8177      ?      ? 
1 1 1   16    3  -20 o   8.8146   2.6337   0.2473   0.5655   0.3615   1.1066   0.1279   1.1567   8.9656   3.7312   8.6636   3.7181 0.3020048 5.267408 
1 1 1   16    3  -19 o   44.955   1.6039   20.418   1.0020   24.868   2.3411   17.089   1.7517   49.094   2.3843   40.816   2.1458 8.277668 3.207747 
1 1 1   16    3  -18 o   6.3273   1.9478  -0.0616   0.2920  -0.2336   0.4560   0.2447   0.8119   4.8562   2.1966   7.7985   3.2174 -2.942367 3.895683 
1 1 1   16    3  -17 o   28.896   1.4230   8.6571   0.5615   11.400   1.1400   5.9947   1.1066   33.566   1.6981   24.227   2.2839 9.339462 2.846011 
1 1 1   16    3  -16 o   39.855   1.3042   15.982   0.7310   18.735   1.5626   13.563   1.3735   43.073   1.8139   36.637   1.8745 6.436253 2.608471 
1 1 1   16    3  -15 o   14.680   1.7845   2.2921   0.3449   2.6692   0.6228   1.8240   0.7730   16.260   1.9152   13.100   3.0115 3.160600 3.568936 
1 1 1   16    3  -14 o   21.331   1.4350   4.5308   0.4174   2.8972   0.7340   6.6842   0.9676   16.922   2.1689   25.740   1.8795 -8.818367 2.869991 
1 1 1   16    3  -13 o   28.045   1.0706   7.6416   0.4121   5.7556   0.6951   10.388   1.0121   23.940   1.4518   32.150   1.5740 -8.210081 2.141296 
1 1 1   16    3  -12 o   46.812   1.3929   21.935   0.9151   20.069   1.6738   24.184   2.0186   44.647   1.8745   48.976   2.0608 -4.329384 2.785822 
1 1 1   16    3  -11 o   57.173   1.8097   32.688   1.4459   40.773   3.2365   26.159   2.6136   63.493   2.5487   50.852   2.5698 12.64114 3.619345 
1 1 1   16    3  -10 o   82.797   2.3802   69.441   2.7769   78.170   5.9168   61.721   5.2328   87.679   3.3741   77.916   3.3580 9.763222 4.760348 
1 1 1   16    3   -9 o   28.032   1.1094   7.8767   0.4389   8.7028   0.9064   7.1013   0.8508   29.458   1.5385   26.607   1.5989 2.851278 2.218875 
1 1 1   16    3   -8 o   94.646   2.8051   88.203   3.5326   76.935   5.6888  106.664   9.3201   87.195   3.2621  102.096   4.5644 -14.90019 5.610267 
1 1 1   16    3   -7 o   33.256   1.1481   11.113   0.5364   11.444   1.0176   10.744   1.1344   33.788   1.5059   32.724   1.7333 1.063759 2.296144 
1 1 1   16    3   -6 o   91.373   2.9939   85.012   3.8666   83.136   7.5462   86.984   7.9299   90.362   4.1755   92.383   4.2918 -2.021149 5.987883 
1 1 1   16    3   -5 o   83.613   2.7623   67.103   3.0687   91.694   8.3247   52.745   4.8602   94.959   4.3833   72.268   3.3627 22.69083 5.524590 
1 1 1   16    3   -4 o   34.526   1.4271   11.481   0.6610   9.4981   1.0677   14.703   1.7350   30.783   1.7342   38.268   2.2669 -7.485390 2.854180 
1 1 1   16    3   -3 o   59.215   1.9631   35.179   1.6394   33.199   3.1030   37.397   3.4756   57.462   2.7000   60.969   2.8503 -3.506496 3.926107 
1 1 1   16    3   -2 o   19.214   1.4649   3.7910   0.3470   6.6119   0.8119   1.6850   0.6061   25.690   1.5802   12.739   2.4671 12.95081 2.929800 
1 1 1   16    3   -1 o   39.858   1.4083   15.930   0.7935   16.193   1.6182   15.676   1.5571   40.180   2.0137   39.536   1.9692 0.6441879 2.816517 
1 1 1   16    3    0 o   52.169   1.7589   26.089   1.2307   34.811   3.2531   20.781   1.9797   58.832   2.7648   45.505   2.1752 13.32666 3.517892 
1 1 1   16    3    1 o   62.856   2.2122   39.053   1.9332   48.725   4.5043   31.781   3.3866   69.530   3.2391   56.183   3.0139 13.34673 4.424440 
1 1 1   16    3    2 o   48.321   1.7628   23.412   1.1940   22.872   2.2021   24.051   2.6081   47.730   2.3068   48.912   2.6661 -1.182209 3.525543 
1 1 1   16    3    3 o   55.113   1.6808   30.212   1.2971   26.831   2.3411   34.411   2.9084   51.700   2.2642   58.526   2.4847 -6.825939 3.361539 
1 1 1   16    3    4 o  131.040   3.9135  175.730   7.2493  179.768   14.825  171.866   14.186  132.479   5.5954  129.602   5.4729 2.877914 7.826919 
1 1 1   16    3    5 o  145.878   4.4065  220.059   9.0901  221.202   18.329  218.933   18.034  146.226   6.2673  145.529   6.1960 0.6969604 8.813029 
1 1 1   16    3    6 o   19.346   1.0538   3.7591   0.2842   4.7435   0.6006   2.8750   0.5394   21.758   1.3801   16.933   1.5927 4.824469 2.107506 
1 1 1   16    3    7 o   50.842   1.5932   25.751   1.1266   23.784   1.9964   28.300   2.5858   48.657   2.0515   53.026   2.4383 -4.368309 3.186484 
1 1 1   16    3    8 o   49.467   1.5244   24.622   1.0649   25.869   2.1131   23.356   2.1465   50.739   2.0824   48.194   2.2269 2.544651 3.048850 
1 1 1   16    3    9 o  130.188   3.9375  175.845   7.2244  174.830   13.774  176.965   15.192  130.018   5.2971  130.358   5.8272 -0.3393860 7.874989 
1 1 1   16    3   10 o   75.067   2.0857   57.223   2.2048   60.736   4.2986   53.524   4.5266   77.494   2.7735   72.641   3.1157 4.853539 4.171340 
1 1 1   16    3   11 o  114.941   3.4534  136.919   5.3897  133.217   9.2089  142.143   12.996  113.800   4.0461  116.082   5.5977 -2.281311 6.906898 
1 1 1   16    3   12 o   29.325   1.0159   8.4815   0.4130   7.3182   0.7174   10.060   0.9732   27.006   1.3282   31.645   1.5376 -4.638580 2.031832 
1 1 1   16    3   13 o   59.536   1.5020   35.844   1.2604   37.959   2.4690   33.638   2.5747   61.362   2.0119   57.710   2.2307 3.651249 3.003957 
1 1 1   16    3   14 o   23.786   1.3053   6.0381   0.3892   9.8095   0.8286   2.6970   0.7340   31.251   1.3257   16.320   2.2489 14.93170 2.610583 
1 1 1   16    3   15 o   11.746   1.8113   1.5509   0.2749   1.9296   0.4338   0.8953   0.7507   13.847   1.5662   9.6442   3.2665 4.202695 3.622586 
1 1 1   16    3   16 o   24.164   1.2186   6.0099   0.4000   6.7676   0.7229   5.0716   0.8953   25.940   1.3935   22.387   1.9996 3.552515 2.437222 
1 1 1   16    3   17 o   16.206   1.7702   2.9708   0.3553   4.1707   0.6617   1.5793   0.7674   20.312   1.6289   12.100   3.1434 8.212587 3.540361 
1 1 1   16    3   18 o   37.144   1.1711   14.010   0.6131   15.365   1.2290   12.662   1.2234   38.962   1.5771   35.326   1.7316 3.635754 2.342155 
1 1 1   16    3   19 o   15.272   1.9743   2.5071   0.4088   1.3624   0.7563   3.8537   0.8897   11.198   3.2101   19.347   2.2994 -8.149056 3.948699 
1 1 1   16    3   20 o   21.023   1.6202   4.5790   0.4810   4.7824   0.9509   4.3709   0.9732   21.521   2.2093   20.526   2.3706 0.9956589 3.240457 
1 1 1   16    3   21 o   12.343   2.5751   1.7217   0.4851   1.2623   0.9009   2.2577   1.0510   10.736   3.5783   13.950   3.7040 -3.214757 5.150136 
1 1 1   16    3   22 o   11.336   4.7003   1.0844   1.7461   1.0844   1.7461  ?   ?    11.336   4.7003  ?   ?       ?      ? 
1 1 1   16    4  -21 o   10.021   3.1460   0.1276   0.8695  -0.1001   1.5404   0.4226   1.9964   9.1797   4.0990   10.863   4.7736 -1.683458 6.291989 
1 1 1   16    4  -20 o   24.953   2.2973   7.0092   0.7093   7.7186   1.1845   5.9502   1.7684   27.247   2.1736   22.660   4.0480 4.587118 4.594638 
1 1 1   16    4  -19 o   9.0189   2.4674   0.6296   0.4332   0.4338   0.7396   0.9064   1.0455   7.9653   3.1468   10.072   3.8015 -2.107087 4.934891 
1 1 1   16    4  -18 o   35.594   1.4044   12.568   0.6827   10.460   1.1400   15.715   1.7016   32.060   1.7779   39.128   2.1744 -7.068325 2.808773 
1 1 1   16    4  -17 o   34.359   1.1542   11.971   0.5474   12.000   0.9732   11.934   1.2512   34.466   1.4118   34.253   1.8264 0.2128143 2.308466 
1 1 1   16    4  -16 o   20.172   1.3826   4.1866   0.3826   4.5766   0.6951   3.7091   0.8508   21.278   1.6334   19.066   2.2312 2.211115 2.765208 
1 1 1   16    4  -15 o   35.103   1.1481   12.447   0.5680   12.924   1.1011   11.939   1.1734   35.813   1.5372   34.393   1.7058 1.420845 2.296278 
1 1 1   16    4  -14 o   25.727   1.1186   6.6651   0.4056   7.4850   0.8341   5.8890   0.7897   27.273   1.5293   24.180   1.6328 3.092344 2.237136 
1 1 1   16    4  -13 o   25.490   1.0765   6.5507   0.3855   6.8121   0.7340   6.2616   0.8119   26.037   1.4096   24.943   1.6275 1.094200 2.153059 
1 1 1   16    4  -12 o   35.011   1.0880   12.404   0.5318   13.291   1.0010   11.400   1.1344   36.373   1.3760   33.648   1.6857 2.724827 2.175992 
1 1 1   16    4  -11 o   51.166   1.3835   25.599   0.9741   33.510   2.3745   20.097   1.6516   57.651   2.0594   44.682   1.8482 12.96904 2.767096 
1 1 1   16    4  -10 o   11.980   1.3205   1.2871   0.1946   0.5505   0.2892   2.8027   0.5950   7.2691   1.9487   16.691   1.7824 -9.422327 2.640935 
1 1 1   16    4   -9 o   53.136   1.5479   27.364   1.0890   23.389   1.7350   34.066   2.9250   48.226   1.7988   58.045   2.5196 -9.818954 3.095844 
1 1 1   16    4   -8 o   22.295   0.9833   5.0400   0.3005   5.3997   0.5394   4.5878   0.6784   23.213   1.1619   21.378   1.5868 1.835329 1.966662 
1 1 1   16    4   -7 o   31.151   1.0615   9.7073   0.4639   9.4091   0.8564   10.060   1.0121   30.636   1.3977   31.665   1.5981 -1.029367 2.123072 
1 1 1   16    4   -6 o   39.871   1.4167   13.966   0.6994   9.2144   1.0121   24.590   2.2633   30.306   1.6698   49.437   2.2891 -19.13088 2.833405 
1 1 1   16    4   -5 o   23.692   1.1155   5.5713   0.3668   4.0817   0.6617   7.4238   0.8230   20.173   1.6402   27.212   1.5122 -7.039000 2.230935 
1 1 1   16    4   -4 o   37.567   1.4033   14.197   0.7437   15.215   1.4792   13.168   1.4959   38.929   1.8999   36.204   2.0659 2.725525 2.806686 
1 1 1   16    4   -3 o   21.028   1.0740   4.4064   0.3173   4.8658   0.6951   4.0205   0.5839   22.029   1.5777   20.028   1.4577 2.000584 2.148060 
1 1 1   16    4   -2 o   35.998   1.2643   11.986   0.5921   18.179   1.7072   8.6973   0.9064   42.544   2.0064   29.453   1.5388 13.09027 2.528531 
1 1 1   16    4   -1 o   34.054   1.2593   10.566   0.5541   7.1013   0.8397   17.289   1.6293   26.613   1.5776   41.494   1.9633 -14.88149 2.518653 
1 1 1   16    4    0 o   31.658   1.2396   9.6184   0.5333   6.9956   0.8786   13.669   1.3569   26.410   1.6634   36.905   1.8383 -10.49450 2.479190 
1 1 1   16    4    1 o   70.278   2.2139   49.653   2.1868   45.889   4.0372   54.102   4.7713   67.418   2.9942   73.138   3.2618 -5.720245 4.427704 
1 1 1   16    4    2 o   83.315   2.7597   70.519   3.2322   69.901   6.0670   71.224   6.9178   83.007   3.6545   83.622   4.1363 -0.6144409 5.519466 
1 1 1   16    4    3 o   76.304   2.3458   54.303   2.2670   78.170   6.8344   42.458   3.3922   87.691   3.8969   64.918   2.6126 22.77221 4.691638 
1 1 1   16    4    4 f   74.262   2.3303   55.504   2.4323   51.083   4.4877   60.736   5.3107   71.087   3.1565   77.438   3.4290 -6.351601 4.660603 
1 1 1   16    4    5 o   36.492   1.2557   13.043   0.6297   11.083   1.0677   15.860   1.5348   33.243   1.6059   39.742   1.9310 -6.498440 2.511497 
1 1 1   16    4    6 o   65.129   1.9871   42.275   1.7916   38.443   3.1252   47.424   4.1985   61.770   2.5297   68.487   3.0652 -6.717190 3.974273 
1 1 1   16    4    7 o   89.146   2.5441   80.555   3.1820   77.625   5.8723   84.020   6.9456   87.476   3.3565   90.816   3.8240 -3.339706 5.088164 
1 1 1   16    4    8 o   21.295   1.0331   4.3383   0.2980   3.0029   0.4894   6.4173   0.7618   17.302   1.4141   25.288   1.5063 -7.986067 2.066107 
1 1 1   16    4    9 o   13.518   1.2310   1.7901   0.2299   1.4069   0.3948   2.3245   0.5505   11.833   1.6684   15.203   1.8106 -3.370120 2.462089 
1 1 1   16    4   10 o   43.959   1.2475   19.298   0.7662   17.928   1.3791   21.009   1.7239   42.236   1.6326   45.683   1.8868 -3.446781 2.495085 
1 1 1   16    4   11 o   73.033   1.8859   54.046   1.9415   53.446   3.6980   54.708   4.0873   72.651   2.5450   73.415   2.7837 -0.7634430 3.771770 
1 1 1   16    4   12 o   39.447   1.1251   15.618   0.6235   18.562   1.3235   12.996   1.1789   42.961   1.5404   35.933   1.6404 7.027912 2.250271 
1 1 1   16    4   13 o   67.125   1.8599   45.812   1.7414   45.794   3.1808   45.833   3.8482   67.217   2.3661   67.034   2.8703 0.1828918 3.719846 
1 1 1   16    4   14 o   29.569   1.1287   8.9251   0.4599   9.9318   0.8508   7.7408   1.0010   31.437   1.3532   27.700   1.8068 3.736698 2.257346 
1 1 1   16    4   15 o   27.530   1.2136   7.6843   0.4484   7.8353   0.7618   7.4683   1.0899   27.908   1.3649   27.153   2.0071 0.7553921 2.427197 
1 1 1   16    4   16 o   59.759   1.4768   36.272   1.2002   35.879   2.0631   36.819   2.8694   59.536   1.7327   59.983   2.3919 -0.4469223 2.953514 
1 1 1   16    4   17 o   34.135   1.1262   11.957   0.5335   14.069   1.0399   9.7316   1.0955   37.323   1.3931   30.947   1.7699 6.375811 2.252429 
1 1 1   16    4   18 o   23.949   1.3921   6.0814   0.4357   9.1310   0.9120   3.2921   0.8341   30.024   1.5187   17.874   2.3334 12.15065 2.784134 
1 1 1   16    4   19 o   27.424   1.3466   7.8257   0.5070   8.8474   0.9398   6.6286   1.1011   29.496   1.5931   25.351   2.1716 4.145308 2.693290 
1 1 1   16    4   20 f   23.673   1.5291   6.0928   0.4736   7.5962   0.8619   4.2597   1.0510   27.277   1.5800   20.069   2.6185 7.207741 3.058275 
1 1 1   16    4   21 o   7.6514   3.2824   0.0000   0.0000  ?   ?    0.1279   0.9009  ?   ?    7.6514   3.2824      ?      ? 
1 1 1   16    5  -20 o   9.9460   2.8310   0.7102   0.6246   1.1400   1.0455   0.0723   1.5515   10.453   3.8271   9.4387   4.1726 1.014524 5.661937 
1 1 1   16    5  -19 o   16.796   2.9266   3.2550   0.6375   2.9640   0.9898   3.7814   1.7906   16.293   3.1501   17.299   4.9332 -1.005724 5.853132 
1 1 1   16    5  -18 o   32.685   1.3694   11.151   0.6144   12.851   1.1511   9.2033   1.3179   35.530   1.6199   29.841   2.2083 5.688679 2.738719 
1 1 1   16    5  -17 o   35.667   1.3734   13.089   0.6833   14.269   1.2957   11.772   1.4458   37.458   1.7295   33.876   2.1340 3.582001 2.746841 
1 1 1   16    5  -16 o   23.037   1.3814   5.5353   0.4351   7.0957   0.8675   3.9649   0.8731   26.436   1.6407   19.638   2.2228 6.798006 2.762800 
1 1 1   16    5  -15 o   10.892   1.5123   1.3619   0.2573   2.4635   0.4671   0.0111   0.5728   15.623   1.4949   6.1607   2.6292 9.462688 3.024512 
1 1 1   16    5  -14 o   51.633   1.5149   26.480   1.0520   23.673   1.7294   30.841   2.6859   48.358   1.7882   54.907   2.4459 -6.548386 3.029830 
1 1 1   16    5  -13 o   5.5805   1.6707   0.0303   0.2094   0.1724   0.3114  -0.2614   0.6395   5.2614   2.0515   5.8997   2.6376 -0.6383386 3.341467 
1 1 1   16    5  -12 o   50.309   1.3276   25.279   0.9342   31.314   2.0798   20.359   1.6961   55.706   1.8668   44.912   1.8882 10.79380 2.655222 
1 1 1   16    5  -11 o   56.916   1.5279   32.731   1.2275   35.896   2.5413   29.773   2.3745   59.583   2.1326   54.248   2.1886 5.334637 3.055780 
1 1 1   16    5  -10 o   30.315   1.1082   9.1386   0.4453   8.7473   0.7285   9.7539   1.1455   29.523   1.2338   31.107   1.8413 -1.583971 2.216439 
1 1 1   16    5   -9 o   22.671   0.9862   5.2620   0.3072   6.5730   0.6061   3.9149   0.6228   25.603   1.1837   19.738   1.5777 5.864645 1.972391 
1 1 1   16    5   -8 o   23.499   0.9619   5.5978   0.3100   5.9669   0.5561   5.1327   0.7007   24.396   1.1397   22.603   1.5500 1.793640 1.923898 
1 1 1   16    5   -7 o   13.719   1.5262   1.8926   0.2947   1.8073   0.5505   1.9908   0.6339   13.393   2.0553   14.046   2.2567 -0.6526995 3.052361 
1 1 1   16    5   -6 o   14.416   1.4793   2.1993   0.2780   1.3680   0.5505   3.0474   0.5617   11.415   2.4807   17.418   1.6123 -6.002118 2.958654 
1 1 1   16    5   -5 o   34.617   1.2079   11.795   0.5799   14.553   1.3680   9.7650   1.0065   38.050   1.7976   31.184   1.6138 6.866056 2.415757 
1 1 1   16    5   -4 o   48.960   1.5175   23.753   1.0340   20.409   1.8184   28.160   2.3968   45.046   2.0184   52.874   2.2665 -7.828297 3.034942 
1 1 1   16    5   -3 o   44.972   1.4186   20.161   0.8943   22.761   1.9908   18.040   1.6238   47.572   2.0924   42.372   1.9161 5.200871 2.837198 
1 1 1   16    5   -2 o   48.058   1.5813   21.941   1.0095   30.541   2.7471   16.944   1.5960   55.049   2.4951   41.066   1.9432 13.98310 3.162526 
1 1 1   16    5   -1 f   71.861   2.2491   51.184   2.2306   43.709   3.8259   61.637   5.3496   65.772   2.9084   77.949   3.4315 -12.17624 4.498245 
1 1 1   16    5    0 o   60.145   1.9068   36.262   1.6109   40.250   3.5367   32.926   2.9584   63.142   2.8006   57.149   2.5883 5.993256 3.813542 
1 1 1   16    5    1 o   30.005   1.1508   8.7883   0.4761   11.322   1.1511   7.0012   0.8119   33.588   1.7136   26.422   1.5364 7.166252 2.301514 
1 1 1   16    5    2 o   94.505   3.1656   91.546   4.2058   91.460   7.9187   91.644   8.9698   94.603   4.1852   94.406   4.7506 0.1968918 6.331248 
1 1 1   16    5    3 o   40.673   1.3480   16.261   0.7575   19.819   1.8129   13.708   1.3013   44.398   2.0416   36.949   1.7609 7.448822 2.696079 
1 1 1   16    5    4 o   45.430   1.4344   20.740   0.9206   21.565   1.9074   19.969   1.7795   46.299   2.0599   44.561   1.9967 1.738117 2.868756 
1 1 1   16    5    5 o   50.254   1.5605   24.378   1.0592   19.324   1.7239   32.431   2.7471   43.824   1.9668   56.683   2.4232 -12.85913 3.120945 
1 1 1   16    5    6 o   83.815   2.3055   71.571   2.7081   71.903   5.0382   71.185   5.8556   84.144   2.9938   83.486   3.5070 0.6583328 4.611049 
1 1 1   16    5    7 o   50.324   1.3325   25.476   0.9348   25.386   1.7016   25.586   2.0742   50.255   1.6930   50.392   2.0581 -0.1364174 2.664950 
1 1 1   16    5    8 o   57.191   1.4553   32.914   1.1617   32.298   2.1131   33.666   2.5803   56.639   1.8654   57.742   2.2343 -1.102585 2.910670 
1 1 1   16    5    9 o   78.801   2.0312   62.109   2.2048   55.848   3.7925   70.802   5.2662   74.263   2.5535   83.339   3.1595 -9.076591 4.062327 
1 1 1   16    5   10 f   30.972   1.0544   9.5092   0.4545   8.3525   0.8008   11.027   1.0510   28.835   1.3885   33.109   1.5872 -4.273901 2.108851 
1 1 1   16    5   11 o   16.524   1.3299   2.6401   0.2733   1.2234   0.4393   4.9715   0.7229   10.823   2.1045   22.225   1.6264 -11.40162 2.659726 
1 1 1   16    5   12 o   66.356   1.8049   44.646   1.6883   41.813   3.1808   47.852   3.5979   64.150   2.4792   68.562   2.6239 -4.411568 3.609871 
1 1 1   16    5   13 f   22.458   1.2179   5.1828   0.3735   5.8668   0.6840   4.3598   0.8230   24.152   1.4160   20.764   1.9819 3.388521 2.435739 
1 1 1   16    5   14 o   23.660   1.1547   5.4229   0.3689   4.3375   0.6006   7.1513   0.9565   20.743   1.4476   26.577   1.7994 -5.833792 2.309471 
1 1 1   16    5   15 o   21.272   1.2306   4.3628   0.3472   3.5534   0.5505   5.7444   0.9398   18.767   1.4667   23.776   1.9763 -5.008936 2.461152 
1 1 1   16    5   16 o   26.117   1.2635   6.8558   0.4576   6.1837   0.8008   7.7519   1.0677   24.683   1.6221   27.550   1.9377 -2.866648 2.527061 
1 1 1   16    5   17 o   13.305   1.9160   1.6918   0.3079   1.1622   0.4504   2.8361   0.9732   10.445   2.2227   16.165   3.1214 -5.720560 3.831947 
1 1 1   16    5   18 o   12.541   2.0702   1.7334   0.3768   2.2855   0.7118   1.1122   0.8008   14.827   2.4003   10.254   3.3736 4.573073 4.140378 
1 1 1   16    5   19 o   10.614   2.3811   1.1810   0.4369   1.6794   0.7062   0.3726   1.1455   12.275   2.9161   8.9531   3.7649 3.321524 4.762175 
1 1 1   16    5   20 o   16.166   2.4753   3.0013   0.5642   3.8037   1.1511   2.2299   1.1066   18.637   3.0883   13.696   3.8694 4.941042 4.950689 
1 1 1   16    6  -19 f   10.474   2.6471   0.8943   0.5656  -0.2947   1.0733   2.2188   1.1956   7.4530   3.3706   13.496   4.0827 -6.042589 5.294258 
1 1 1   16    6  -18 o   9.5820   2.6395   0.8070   0.4805   0.7730   0.7507   0.8675   1.3346   8.8822   3.2439   10.282   4.1647 -1.399511 5.279004 
1 1 1   16    6  -17 o   25.475   1.4491   6.8501   0.4712   7.4016   0.7730   5.9891   1.2067   27.011   1.4309   23.940   2.5203 3.070864 2.898174 
1 1 1   16    6  -16 o   11.292   2.6485   1.2887   0.4500   1.0955   0.6896   1.6516   1.2957   10.126   3.1080   12.457   4.2892 -2.330893 5.296906 
1 1 1   16    6  -15 o   25.658   1.4592   6.9833   0.5014   8.7696   0.9454   4.9659   1.0677   29.398   1.6078   21.918   2.4357 7.480354 2.918490 
1 1 1   16    6  -14 o   19.077   1.3494   3.7213   0.3614   3.2865   0.7340   4.1429   0.7118   17.950   2.0447   20.205   1.7615 -2.254581 2.698792 
1 1 1   16    6  -13 f   21.337   1.1549   4.7200   0.3331   5.4664   0.6061   3.8092   0.7396   23.300   1.3007   19.374   1.9088 3.926193 2.309818 
1 1 1   16    6  -12 f   47.208   1.3538   22.429   0.8979   26.453   1.9519   19.002   1.6627   51.105   1.9097   43.310   1.9195 7.794754 2.707671 
1 1 1   16    6  -11 o   34.291   1.0510   11.691   0.4960   10.816   0.8564   12.896   1.1789   32.809   1.3051   35.774   1.6477 -2.964928 2.101986 
1 1 1   16    6  -10 o   15.804   1.2268   2.6833   0.2482   3.4255   0.4449   1.7461   0.5617   18.473   1.2041   13.135   2.1379 5.337542 2.453693 
1 1 1   16    6   -9 o   36.708   1.1232   13.559   0.5815   13.602   1.1177   13.513   1.2123   36.778   1.5196   36.639   1.6544 0.1393814 2.246346 
1 1 1   16    6   -8 o   59.473   1.5288   35.522   1.2521   33.816   2.1799   37.825   2.9417   57.892   1.8827   61.055   2.4091 -3.162819 3.057506 
1 1 1   16    6   -7 o   20.864   1.1505   4.3713   0.3386   3.9260   0.6506   4.8547   0.7062   19.756   1.6467   21.972   1.6072 -2.215717 2.300976 
1 1 1   16    6   -6 o   24.945   1.0689   6.1194   0.3700   7.8576   0.8675   4.8269   0.6451   27.966   1.5510   21.924   1.4711 6.041977 2.137715 
1 1 1   16    6   -5 o   63.489   1.7139   40.759   1.5383   39.605   3.0140   41.963   3.1419   62.576   2.4083   64.403   2.4393 -1.826359 3.427808 
1 1 1   16    6   -4 o   29.037   1.0933   8.3589   0.4432   6.6675   0.7952   10.488   1.0010   25.763   1.5433   32.310   1.5490 -6.547888 2.186610 
1 1 1   16    6   -3 o   26.354   1.0470   6.7855   0.3807   8.8419   0.9176   5.3274   0.6506   29.670   1.5463   23.039   1.4120 6.631178 2.093980 
1 1 1   16    6   -2 o   27.798   1.0498   7.7340   0.4115   8.4248   0.8731   7.1180   0.7785   28.967   1.5070   26.629   1.4618 2.338009 2.099536 
1 1 1   16    6   -1 o   44.476   1.4120   19.889   0.8865   18.952   1.6961   20.915   1.8573   43.387   1.9546   45.565   2.0381 -2.178265 2.823907 
1 1 1   16    6    0 o   50.299   1.5548   25.435   1.1023   27.376   2.3523   23.723   2.0742   52.088   2.2580   48.510   2.1379 3.577694 3.109515 
1 1 1   16    6    1 o   38.445   1.3025   13.881   0.6615   10.171   1.0343   20.464   1.8351   31.817   1.6254   45.072   2.0357 -13.25463 2.605038 
1 1 1   16    6    2 o   28.093   1.0564   7.5927   0.4039   10.683   1.0232   5.5776   0.6673   32.612   1.5687   23.575   1.4153 9.037624 2.112837 
1 1 1   16    6    3 o   47.360   1.3649   21.587   0.8713   28.939   2.2744   17.022   1.4125   53.573   2.1227   41.146   1.7164 12.42685 2.729843 
1 1 1   16    6    4 o   65.026   1.7662   42.654   1.6185   39.877   3.0418   45.811   3.4589   62.795   2.4220   67.257   2.5714 -4.462044 3.532476 
1 1 1   16    6    5 o   40.426   1.1566   16.435   0.6602   17.767   1.3402   15.142   1.3013   42.046   1.5937   38.806   1.6766 3.240108 2.313208 
1 1 1   16    6    6 o   70.198   1.8187   49.706   1.7891   47.329   3.2754   52.567   3.9427   68.416   2.3937   71.980   2.7387 -3.564407 3.637376 
1 1 1   16    6    7 o   25.396   1.0730   6.4111   0.3809   8.0022   0.8508   5.1216   0.6896   28.218   1.5076   22.574   1.5273 5.644634 2.146054 
1 1 1   16    6    8 o   26.262   1.0188   6.9531   0.3759   7.2681   0.7174   6.6064   0.7897   26.899   1.3334   25.626   1.5407 1.273031 2.037621 
1 1 1   16    6    9 o  118.294   3.0488  145.891   5.0601  141.314   9.3590  151.279   11.016  116.621   4.0126  119.967   4.5913 -3.346809 6.097632 
1 1 1   16    6   10 o   61.172   1.5730   36.543   1.2842   31.191   2.0687   45.305   3.3866   55.597   1.8604   66.747   2.5369 -11.15005 3.145946 
1 1 1   16    6   11 o   47.557   1.3212   21.471   0.8174   17.233   1.2623   29.256   2.3189   41.377   1.5254   53.737   2.1577 -12.35939 2.642404 
1 1 1   16    6   12 o   40.212   1.3832   16.461   0.7744   17.167   1.4292   15.626   1.6905   41.215   1.7338   39.210   2.1557 2.004719 2.766449 
1 1 1   16    6   13 o   28.649   1.3741   8.4746   0.5256   9.1310   0.9064   7.5684   1.2512   30.079   1.5068   27.219   2.2984 2.859526 2.748262 
1 1 1   16    6   14 o   26.646   1.3431   7.0576   0.4604   6.5730   0.7229   7.9076   1.2679   25.516   1.4166   27.776   2.2823 -2.260820 2.686213 
1 1 1   16    6   15 o   23.880   1.1961   5.6954   0.3892   5.1772   0.6562   6.4507   0.9565   22.619   1.4505   25.141   1.9022 -2.522356 2.392181 
1 1 1   16    6   16 o   8.9896   2.3213   0.5551   0.4268   1.2957   0.8453  -0.2002   0.8619   10.979   3.4556   7.0005   3.1004 3.978249 4.642651 
1 1 1   16    6   17 o   9.2620   2.4064   0.7627   0.3690   0.7785   0.5394   0.7285   1.1678   8.6356   2.7654   9.8885   3.9390 -1.252947 4.812824 
1 1 1   16    6   18 o   6.7483   2.1987  -0.1443   0.3422  -0.1112   0.4616  -0.2391   1.3235   5.1267   2.2699   8.3699   3.7664 -3.243161 4.397492 
1 1 1   16    6   19 o   7.0465   2.3099  -0.1133   0.3569  -0.0779   0.4671  -0.2280   1.5126   5.2364   2.3050   8.8567   4.0037 -3.620323 4.619779 
1 1 1   16    7  -18 o   8.1049   3.6351  -0.1446   1.2234  -0.1446   1.2234  ?   ?    8.1049   3.6351  ?   ?       ?      ? 
1 1 1   16    7  -17 o   23.923   2.3245   6.0114   1.1122   6.0114   1.1122  ?   ?    23.923   2.3245  ?   ?       ?      ? 
1 1 1   16    7  -16 o   42.639   1.6287   19.022   0.9518   19.869   1.6961   17.940   2.1688   43.970   1.9287   41.308   2.6251 2.661812 3.257468 
1 1 1   16    7  -15 o   16.636   2.3278   3.2427   0.4405   3.6813   0.6562   2.3467   1.3402   18.998   1.7270   14.273   4.3234 4.725126 4.655547 
1 1 1   16    7  -14 o   20.658   1.3757   4.4230   0.3908   4.9492   0.7229   3.8037   0.8508   22.079   1.6371   19.237   2.2114 2.842026 2.751467 
1 1 1   16    7  -13 o   23.563   1.1978   5.6455   0.3971   4.8324   0.7674   6.5174   0.8230   21.788   1.7610   25.337   1.6242 -3.548376 2.395655 
1 1 1   16    7  -12 o   26.679   1.0278   7.2782   0.3807   8.5972   0.7452   5.9001   0.7785   29.212   1.2754   24.146   1.6121 5.065582 2.055645 
1 1 1   16    7  -11 o   35.460   1.0287   12.732   0.5130   14.119   1.0176   11.322   1.0343   37.435   1.3592   33.486   1.5444 3.948959 2.057366 
1 1 1   16    7  -10 o   45.248   1.6271   20.939   1.0359   22.071   2.0019   19.725   2.1465   46.576   2.1491   43.921   2.4436 2.655628 3.254219 
1 1 1   16    7   -9 o   56.413   1.4492   32.258   1.1501   37.136   2.3690   27.654   2.2355   60.595   1.9548   52.232   2.1400 8.362858 2.898365 
1 1 1   16    7   -8 o   20.992   1.0774   4.5074   0.3058   4.9047   0.5394   3.9872   0.7062   22.102   1.2203   19.882   1.7761 2.219402 2.154877 
1 1 1   16    7   -7 o   26.797   1.1345   7.2308   0.4290   7.1847   0.8897   7.2737   0.8286   26.708   1.6657   26.887   1.5409 -0.1787796 2.269095 
1 1 1   16    7   -6 o   39.196   1.2057   15.260   0.6597   13.018   1.1734   18.140   1.5070   35.964   1.6313   42.427   1.7760 -6.463642 2.411485 
1 1 1   16    7   -5 o   8.5117   1.9830   0.5931   0.3145   1.1567   0.5950  -0.0389   0.6673   10.471   2.7901   6.5526   2.8185 3.918329 3.965925 
1 1 1   16    7   -4 o   71.399   1.9205   51.898   1.9374   53.313   4.0039   50.571   3.7536   72.316   2.7683   70.483   2.6628 1.833694 3.841089 
1 1 1   16    7   -3 o   19.498   1.1825   3.8195   0.3224   3.9260   0.7118   3.7314   0.5895   19.735   1.8034   19.261   1.5302 0.4739685 2.365058 
1 1 1   16    7   -2 o   39.158   1.2272   14.916   0.6580   11.645   1.1011   19.775   1.6349   34.021   1.6182   44.295   1.8455 -10.27337 2.454461 
1 1 1   16    7   -1 o   54.696   1.5115   30.209   1.1686   30.757   2.3912   29.684   2.2855   55.174   2.1670   54.218   2.1077 0.9561653 3.022960 
1 1 1   16    7    0 o   15.469   1.2856   2.4165   0.2774   2.3411   0.6061   2.4802   0.5116   15.235   1.9893   15.703   1.6290 -0.4679403 2.571131 
1 1 1   16    7    1 f   65.521   1.7701   43.486   1.6386   45.105   3.3922   41.974   3.1697   66.685   2.5434   64.357   2.4626 2.327621 3.540245 
1 1 1   16    7    2 o   51.064   1.3493   26.239   0.9669   27.071   2.1020   25.530   1.7906   51.784   2.0296   50.344   1.7784 1.439724 2.698530 
1 1 1   16    7    3 o   31.780   0.9992   9.9560   0.4388   11.811   1.0455   8.6139   0.7563   34.270   1.5253   29.289   1.2911 4.980339 1.998367 
1 1 1   16    7    4 o   14.581   1.4604   2.3118   0.2647   1.0121   0.5005   3.7703   0.5617   9.7972   2.5354   19.366   1.4501 -9.568512 2.920766 
1 1 1   16    7    5 o   53.130   1.4884   28.418   1.1131   26.398   2.0742   30.757   2.4023   51.121   2.0287   55.139   2.1784 -4.018017 2.976802 
1 1 1   16    7    6 o   35.291   1.1687   12.610   0.5761   13.457   1.0844   11.650   1.2290   36.586   1.4820   33.997   1.8075 2.589508 2.337334 
1 1 1   16    7    7 o   38.148   1.1723   14.642   0.6319   13.913   1.2234   15.420   1.3068   37.170   1.6457   39.127   1.6700 -1.957184 2.344585 
1 1 1   16    7    8 o   42.020   1.2768   17.599   0.7490   15.437   1.3346   20.364   1.7072   39.134   1.7052   44.905   1.9009 -5.770317 2.553641 
1 1 1   16    7    9 o   62.086   1.7555   36.623   1.3573   30.491   2.0186   49.209   4.1429   54.942   1.8370   69.230   2.9921 -14.28792 3.511039 
1 1 1   16    7   10 o   38.106   1.1158   14.631   0.5975   17.317   1.2623   12.217   1.1344   41.432   1.5234   34.779   1.6309 6.653122 2.231689 
1 1 1   16    7   11 o   22.853   1.2175   5.2964   0.3787   5.3552   0.6562   5.2161   0.8953   23.046   1.4236   22.659   1.9756 0.3868580 2.435085 
1 1 1   16    7   12 o   34.463   1.1479   11.688   0.5396   9.9151   0.9009   14.336   1.3457   31.340   1.4373   37.587   1.7902 -6.247152 2.295751 
1 1 1   16    7   13 o   23.823   1.2620   5.4984   0.3941   4.5655   0.6173   7.1458   1.0899   21.238   1.4532   26.409   2.0636 -5.170706 2.523952 
1 1 1   16    7   14 o   15.245   1.8029   2.4886   0.3586   2.6915   0.6228   2.2132   0.8453   16.237   1.9180   14.254   3.0534 1.982637 3.605813 
1 1 1   16    7   15 o   13.733   2.4574   2.0767   0.4164   2.1910   0.5895   1.8017   1.4180   14.605   2.0181   12.862   4.4815 1.742810 4.914885 
1 1 1   16    7   16 o   12.644   2.1559   1.8235   0.3770   2.2188   0.5950   1.1400   1.0288   14.673   2.0276   10.616   3.8052 4.057003 4.311745 
1 1 1   16    7   17 f   6.7239   2.7694   0.2113   0.6006   0.2113   0.6006  ?   ?    6.7239   2.7694  ?   ?       ?      ? 
1 1 1   16    7   18 o   10.465   2.8140   1.1151   0.5312   1.0677   0.8063   1.2067   1.5571   9.8323   3.3838   11.097   4.4970 -1.265040 5.627906 
1 1 1   16    8  -16 o   10.097   2.8112   0.8726   0.5705   0.4504   0.9676   1.4792   1.3902   8.5421   3.5163   11.652   4.3873 -3.110353 5.622486 
1 1 1   16    8  -15 o   33.345   1.7915   11.837   0.8361   14.436   1.7628   9.4925   1.5904   36.941   2.3860   29.749   2.6731 7.192669 3.583053 
1 1 1   16    8  -14 o   21.653   2.0954   5.2524   0.5779   7.1291   1.1233   3.2643   1.1900   26.277   2.1375   17.029   3.6047 9.247730 4.190743 
1 1 1   16    8  -13 o   14.088   2.3561   2.2131   0.4646   2.5469   0.8008   1.7517   1.1066   15.628   2.5619   12.548   3.9548 3.080146 4.712145 
1 1 1   16    8  -12 o   10.721   2.0910   1.2147   0.3559   0.5394   0.7174   1.8796   0.7062   8.2446   3.1379   13.198   2.7645 -4.953127 4.182021 
1 1 1   16    8  -11 o   11.360   2.2172   1.3942   0.3731   1.0343   0.7118   1.7906   0.7841   9.9290   3.1764   12.791   3.0942 -2.862393 4.434329 
1 1 1   16    8  -10 o   13.596   1.7386   1.9525   0.3234   1.7128   0.6729   2.1743   0.6228   12.615   2.7435   14.576   2.1365 -1.960479 3.477243 
1 1 1   16    8   -9 o   35.720   1.0605   12.597   0.5180   11.050   0.8731   14.853   1.2735   33.120   1.3180   38.319   1.6617 -5.198212 2.120914 
1 1 1   16    8   -8 o   53.085   1.4183   28.667   1.0635   30.068   2.1187   27.254   2.1354   54.414   1.9468   51.757   2.0629 2.657120 2.836510 
1 1 1   16    8   -7 o   18.218   1.3118   3.3584   0.3374   3.6813   0.7007   3.0585   0.6506   19.064   1.8377   17.372   1.8726 1.691578 2.623697 
1 1 1   16    8   -6 o   14.498   1.6691   2.3881   0.3125   0.7340   0.6061   4.1484   0.6451   8.7096   2.9351   20.285   1.5900 -11.57592 3.338119 
1 1 1   16    8   -5 o   16.983   1.4301   2.9104   0.3424   2.5970   0.6506   3.2587   0.7229   16.019   2.0308   17.946   2.0141 -1.927048 2.860170 
1 1 1   16    8   -4 o   42.901   1.3754   17.801   0.7893   23.139   2.0909   14.564   1.2679   47.786   2.1878   38.016   1.6676 9.769894 2.750844 
1 1 1   16    8   -3 o   7.7365   2.1091   0.3508   0.3368   0.6395   0.5728  -0.0612   0.8175   8.2741   2.8515   7.1990   3.1083 1.075160 4.218116 
1 1 1   16    8   -2 o   43.457   1.2732   19.000   0.7797   20.069   1.6627   18.056   1.4681   44.592   1.8644   42.323   1.7344 2.269218 2.546367 
1 1 1   16    8   -1 o   13.638   1.5258   1.9262   0.2786   1.7962   0.6284   2.0297   0.5005   13.088   2.4904   14.189   1.7637 -1.100656 3.051644 
1 1 1   16    8    0 o   30.604   1.0736   9.4233   0.4637   9.4146   0.9620   9.4313   0.8953   30.584   1.5728   30.624   1.4618 -0.4061890E-01 2.147198 
1 1 1   16    8    1 o   32.075   1.1452   10.364   0.5184   11.355   1.0566   9.4091   1.0176   33.588   1.5729   30.562   1.6649 3.025677 2.290346 
1 1 1   16    8    2 o   28.706   0.9855   7.3600   0.3536   12.234   1.1177   5.1049   0.5172   34.857   1.6033   22.554   1.1465 12.30302 1.971045 
1 1 1   16    8    3 o   28.835   0.9677   8.3364   0.3893   8.5694   0.8675   8.1467   0.7062   29.186   1.4862   28.483   1.2397 0.7029552 1.935369 
1 1 1   16    8    4 o   53.471   1.4924   28.886   1.1256   27.521   2.1354   30.407   2.3801   52.157   2.0471   54.784   2.1722 -2.626961 2.984794 
1 1 1   16    8    5 o   12.138   1.3034   1.5319   0.2060   1.3902   0.4894   1.6349   0.3559   11.526   2.2017   12.750   1.3956 -1.224588 2.606767 
1 1 1   16    8    6 o   37.004   1.1449   13.805   0.5990   13.485   1.1789   14.136   1.2178   36.570   1.6119   37.439   1.6264 -0.8689957 2.289851 
1 1 1   16    8    7 o   28.323   1.1427   8.1237   0.4554   8.5416   0.8786   7.6741   0.9454   29.099   1.5097   27.547   1.7159 1.552011 2.285490 
1 1 1   16    8    8 o   24.647   1.0982   5.9184   0.3701   4.1762   0.6228   8.4693   0.9120   20.339   1.5311   28.956   1.5748 -8.616938 2.196455 
1 1 1   16    8    9 o   26.953   1.0290   7.2190   0.3846   5.3107   0.6840   9.6704   0.8786   22.938   1.4909   30.967   1.4187 -8.028679 2.058032 
1 1 1   16    8   10 o   41.780   1.2149   17.696   0.7163   15.993   1.3791   19.536   1.4903   39.685   1.7376   43.875   1.6984 -4.190201 2.429719 
1 1 1   16    8   11 o   36.507   1.1720   13.271   0.5786   12.034   0.9620   15.137   1.4514   34.498   1.3943   38.516   1.8841 -4.018131 2.343957 
1 1 1   16    8   12 o   40.606   1.3542   16.828   0.7479   16.805   1.2901   16.861   1.7795   40.704   1.5848   40.509   2.1964 0.1951180 2.708488 
1 1 1   16    8   13 o   23.382   1.3853   5.8713   0.4210   7.1124   0.7452   4.2597   0.9676   26.499   1.4060   20.266   2.3873 6.232967 2.770541 
1 1 1   16    8   14 o   8.5092   2.5427   0.2610   0.3881  -0.0445   0.5283   1.1066   1.4625   5.7212   2.4848   11.297   4.4370 -5.576018 5.085448 
1 1 1   16    8   15 o   10.973   3.0721   1.3624   0.7007   1.3624   0.7007  ?   ?    10.973   3.0721  ?   ?       ?      ? 
1 1 1   16    8   16 o   13.360   2.5695   2.0620   0.4694   2.2522   0.6784   1.6349   1.5237   14.606   2.3225   12.114   4.5842 2.491536 5.138958 
1 1 1   16    9  -15 o   9.7328   2.8145   0.5977   0.6572  -0.3003   1.4125   1.3791   1.2290   8.3977   3.8213   11.068   4.1333 -2.670181 5.629084 
1 1 1   16    9  -14 o   40.062   2.2900   17.342   1.1482   16.427   1.7795   19.007   3.2365   39.565   2.2488   40.559   3.9898 -0.9938049 4.579944 
1 1 1   16    9  -13 o   18.237   2.0141   3.6940   0.4919   2.8694   1.0065   4.4821   0.9620   15.866   3.2831   20.608   2.3341 -4.742312 4.028279 
1 1 1   16    9  -12 o   40.561   1.5463   17.019   0.8870   16.950   1.7684   17.089   1.7795   40.480   2.1843   40.643   2.1892 -0.1626129 3.092507 
1 1 1   16    9  -11 o   38.409   1.4174   15.141   0.7572   15.331   1.6961   14.987   1.3680   38.521   2.2015   38.297   1.7860 0.2247963 2.834861 
1 1 1   16    9  -10 o   37.612   1.3754   14.492   0.7297   13.674   1.4848   15.281   1.4347   36.529   2.0323   38.695   1.8539 -2.165554 2.750852 
1 1 1   16    9   -9 o   39.462   1.2851   15.808   0.7149   14.242   1.3513   17.567   1.5181   37.397   1.8067   41.526   1.8279 -4.128510 2.570102 
1 1 1   16    9   -8 o   18.075   1.7218   3.7115   0.3771   1.9018   0.7952   5.3440   0.7174   13.193   3.0688   22.957   1.5624 -9.763182 3.443659 
1 1 1   16    9   -7 o   23.737   1.2219   5.7385   0.4070   6.7788   0.8397   4.7601   0.7897   25.851   1.6241   21.622   1.8260 4.228706 2.443765 
1 1 1   16    9   -6 o   21.111   1.1349   4.5326   0.3362   4.0539   0.6896   4.9881   0.6562   19.998   1.7240   22.223   1.4764 -2.224934 2.269799 
1 1 1   16    9   -5 o   8.5580   2.2103   0.4761   0.3890   1.0455   0.6784  -0.2892   0.9120   10.003   3.0855   7.1134   3.1658 2.889202 4.420648 
1 1 1   16    9   -4 o   9.1204   1.9448   0.8635   0.2705   0.7785   0.6228   0.9287   0.4782   8.8860   2.9753   9.3548   2.5053 -0.4688053 3.889558 
1 1 1   16    9   -3 o   29.849   1.0759   8.9475   0.4519   9.9262   0.9787   8.1078   0.8397   31.350   1.5610   28.347   1.4811 3.002769 2.151787 
1 1 1   16    9   -2 o   19.879   1.1969   3.9521   0.3326   4.9159   0.7452   3.1753   0.6006   22.043   1.6902   17.716   1.6951 4.327776 2.393761 
1 1 1   16    9   -1 o   35.210   1.2263   12.149   0.5846   15.076   1.4903   10.260   0.9620   38.536   1.9337   31.884   1.5087 6.651814 2.452588 
1 1 1   16    9    0 o   25.224   1.0883   6.4343   0.3863   5.5665   0.7563   7.3404   0.7897   23.470   1.6111   26.977   1.4636 -3.506086 2.176663 
1 1 1   16    9    1 o   21.335   1.0236   4.5821   0.2907   4.6322   0.7285   4.5488   0.4838   21.397   1.7023   21.272   1.1372 0.1248989 2.047176 
1 1 1   16    9    2 o   27.419   1.1218   7.4833   0.4256   5.3774   0.7563   10.193   0.9732   23.063   1.6396   31.775   1.5313 -8.711931 2.243517 
1 1 1   16    9    3 o   22.350   1.0389   5.0662   0.3189   4.8380   0.7285   5.2439   0.5672   21.872   1.6653   22.828   1.2424 -0.9559517 2.077707 
1 1 1   16    9    4 o   21.681   0.9792   4.7256   0.2949   4.8436   0.6673   4.6322   0.5283   21.905   1.5232   21.457   1.2311 0.4482880 1.958489 
1 1 1   16    9    5 o   14.652   1.5855   2.4862   0.2849   0.9120   0.5783   4.0150   0.5617   9.3495   2.8417   19.955   1.4073 -10.60540 3.171099 
1 1 1   16    9    6 o   30.875   1.0249   9.4450   0.4393   7.2125   0.7730   12.384   1.0176   26.728   1.4460   35.022   1.4529 -8.293657 2.049821 
1 1 1   16    9    7 f   32.005   1.0351   10.363   0.4685   10.388   0.9454   10.338   0.9287   32.041   1.4752   31.969   1.4524 0.7154083E-01 2.070244 
1 1 1   16    9    8 o   23.017   1.0639   5.3669   0.3442   4.5210   0.6617   6.2838   0.7174   21.114   1.5671   24.920   1.4393 -3.805439 2.127779 
1 1 1   16    9    9 o   22.311   1.1818   5.0708   0.3695   4.1484   0.7174   6.0503   0.7618   20.190   1.7765   24.431   1.5591 -4.241495 2.363680 
1 1 1   16    9   10 o   10.578   2.2126   1.1904   0.3423   1.1233   0.5728   1.2901   0.8508   10.193   2.7472   10.963   3.4693 -0.7697201 4.425237 
1 1 1   16    9   11 o   30.740   1.2709   9.6362   0.5286   9.5259   0.9009   9.7928   1.2790   30.638   1.4702   30.843   2.0734 -0.2046413 2.541767 
1 1 1   16    9   12 o   30.244   1.3436   9.4474   0.5494   9.7761   0.9509   8.9976   1.3013   31.005   1.5335   29.483   2.2068 1.522114 2.687284 
1 1 1   16    9   13 o   15.288   2.2899   2.9447   0.4740   3.9927   0.7674   1.2512   1.2401   19.604   1.9573   10.973   4.1405 8.631097 4.579830 
1 1 1   16    9   14 o   19.134   2.5565   4.2617   0.5938   4.4988   0.9342   3.8482   1.6293   20.702   2.2564   17.566   4.5881 3.136250 5.112920 
1 1 1   16    9   15 o   18.472   2.0020   3.5812   0.7396   3.5812   0.7396  ?   ?    18.472   2.0020  ?   ?       ?      ? 
1 1 1   16   10  -13 o   26.227   1.7377   7.2541   0.6330   5.7834   1.1066   9.2200   1.4792   23.238   2.3810   29.215   2.5315 -5.977110 3.475341 
1 1 1   16   10  -12 o   13.011   2.3778   1.9943   0.4492   1.5014   1.0232   2.3801   0.8008   11.410   3.8135   14.612   2.8414 -3.201921 4.755683 
1 1 1   16   10  -11 o   24.494   1.7270   6.4218   0.5838   5.3329   1.2290   7.4071   1.1122   22.312   2.7541   26.677   2.0845 -4.365219 3.454033 
1 1 1   16   10  -10 o   31.818   1.5184   10.439   0.6758   8.3970   1.2290   12.935   1.5014   28.385   2.1648   35.252   2.1296 -6.867367 3.036731 
1 1 1   16   10   -9 o   24.888   1.6110   6.4093   0.5501   6.5174   1.2846   6.3283   0.9620   24.948   2.5745   24.827   1.9375 0.1210651 3.222090 
1 1 1   16   10   -8 o   24.516   1.3137   6.1596   0.4546   5.6555   0.9009   6.6731   0.9176   23.484   1.9180   25.549   1.7957 -2.064734 2.627423 
1 1 1   16   10   -7 o   26.891   1.2643   7.4057   0.4734   7.0679   1.0343   7.6908   0.8731   26.267   1.9689   27.515   1.5865 -1.247967 2.528519 
1 1 1   16   10   -6 o   22.224   1.3098   4.9982   0.4054   5.4441   0.9231   4.6489   0.7229   23.064   2.0012   21.383   1.6904 1.680660 2.619573 
1 1 1   16   10   -5 o   18.812   1.9232   3.8684   0.4671   2.3189   0.9231   5.4553   0.9454   14.539   3.2561   23.085   2.0475 -8.546340 3.846360 
1 1 1   16   10   -4 f   27.715   1.1367   7.8059   0.4433   6.7398   0.8675   8.9197   0.9064   25.758   1.6840   29.673   1.5274 -3.915215 2.273467 
1 1 1   16   10   -3 o   20.694   1.4317   4.3602   0.3927   7.0012   0.9120   2.3634   0.6896   26.235   1.7381   15.152   2.2755 11.08351 2.863330 
1 1 1   16   10   -2 o   23.051   1.4291   5.0444   0.4024   6.8399   1.2679   4.2096   0.5895   25.707   2.4661   20.395   1.4451 5.311661 2.858294 
1 1 1   16   10   -1 o   43.511   1.1601   19.105   0.7098   16.866   1.3124   21.743   1.5459   40.764   1.6097   46.258   1.6710 -5.493332 2.320229 
1 1 1   16   10    0 o   15.272   1.4714   2.3142   0.3081   3.0363   0.7618   1.8240   0.5172   17.182   2.2169   13.362   1.9353 3.820838 2.942805 
1 1 1   16   10    1 o   37.553   1.0926   14.406   0.5736   12.568   1.1845   16.132   1.1122   35.164   1.6842   39.942   1.3923 -4.778038 2.185186 
1 1 1   16   10    2 o   9.2933   1.9010   0.9149   0.2612   1.0010   0.5839   0.8453   0.4727   9.6789   2.8357   8.9077   2.5328 0.7711267 3.802099 
1 1 1   16   10    3 f   64.631   1.8790   42.145   1.6020   37.442   2.5636   49.982   4.2708   60.422   2.1214   68.840   3.1020 -8.418484 3.757996 
1 1 1   16   10    4 o   15.335   1.3005   2.4057   0.2769   2.3022   0.6117   2.4913   0.5060   15.000   2.0391   15.670   1.6147 -0.6703596 2.600969 
1 1 1   16   10    5 o   17.449   1.5114   3.1474   0.3665   3.3977   0.6840   2.8583   0.7897   18.253   1.8736   16.645   2.3721 1.608505 3.022767 
1 1 1   16   10    6 o   16.644   1.3667   2.8908   0.3024   2.5080   0.7174   3.1697   0.5227   15.597   2.2997   17.691   1.4774 -2.093998 2.733316 
1 1 1   16   10    7 o   19.740   1.1692   3.8857   0.3203   5.0938   0.7452   2.9751   0.5617   22.375   1.6652   17.104   1.6419 5.271130 2.338477 
1 1 1   16   10    8 o   7.5870   1.9590   0.4964   0.2775   0.3114   0.6228   0.6451   0.5005   7.1748   2.8702   7.9992   2.6671 -0.8243642 3.918086 
1 1 1   16   10    9 o   16.240   1.9886   2.7740   0.4339   1.6905   0.7563   4.2319   1.0176   12.360   3.0695   20.119   2.5291 -7.758934 3.977171 
1 1 1   16   10   10 o   26.752   1.7434   7.5580   0.6560   7.7352   1.2512   7.3627   1.3791   27.171   2.3025   26.333   2.6186 0.8379726 3.486878 
1 1 1   16   10   11 o   24.056   1.6120   5.9539   0.5284   5.3329   0.8897   6.8622   1.3013   22.687   1.9609   25.425   2.5590 -2.738260 3.223927 
1 1 1   16   10   12 o   23.932   1.9286   5.9557   0.9231   5.9557   0.9231  ?   ?    23.932   1.9286  ?   ?       ?      ? 
1 1 1   16   10   13 o   10.037   2.1475   0.8937   0.4397   1.9964   0.7396  -0.7229   1.0844   13.250   2.8718   6.8231   3.1938 6.427022 4.295069 
1 1 1   16   11  -10 o   15.859   2.2283   2.9299   0.4892   1.7684   0.9620   4.1318   0.9954   12.149   3.6596   19.568   2.5434 -7.419247 4.456645 
1 1 1   16   11   -9 o   10.094   2.5329   1.0786   0.4500   1.3235   1.0010   0.8786   0.8175   10.874   3.7675   9.3140   3.3867 1.560307 5.065899 
1 1 1   16   11   -8 o   10.384   2.3958   1.1599   0.3949   1.4681   0.9342   0.9342   0.6840   11.397   3.6383   9.3712   3.1179 2.026012 4.791514 
1 1 1   16   11   -7 f   10.410   2.4130   1.1458   0.4167   1.7739   0.9454   0.6506   0.7452   12.336   3.6062   8.4831   3.2071 3.852866 4.826016 
1 1 1   16   11   -6 o   32.551   1.6732   11.105   0.7679   9.8484   1.4848   12.451   1.5904   30.606   2.4256   34.495   2.3053 -3.888750 3.346313 
1 1 1   16   11   -5 o   12.585   2.9432   1.4636   0.5321   3.3143   1.7350   0.6451   0.7674   16.524   4.9020   8.6463   3.2588 7.877912 5.886343 
1 1 1   16   11   -4 o   14.474   2.2478   2.3265   0.4179   2.0631   1.1344   2.4802   0.6617   13.448   3.9566   15.500   2.1347 -2.052171 4.495683 
1 1 1   16   11   -3 o   11.420   2.3189   1.3656   0.3688   1.9241   1.0010   1.0399   0.5839   13.045   3.6783   9.7949   2.8248 3.250086 4.637778 
1 1 1   16   11   -2 o   8.9575   2.2086   0.7716   0.3432   0.5450   0.8564   0.9231   0.5728   8.6229   3.3925   9.2922   2.8288 -0.6693211 4.417155 
1 1 1   16   11   -1 o   18.186   1.5522   3.4691   0.3720   3.1530   0.9120   3.6869   0.6284   17.348   2.6285   19.023   1.6516 -1.674961 3.104337 
1 1 1   16   11    0 o   7.1731   1.9705   0.3561   0.1958   0.5172   0.9009   0.3114   0.2502   8.6911   3.4604   5.6551   1.8859 3.036053 3.940979 
1 1 1   16   11    1 o   48.930   1.3913   24.433   0.9550   26.687   2.1076   22.566   1.7461   50.912   2.0698   46.947   1.8597 3.965244 2.782546 
1 1 1   16   11    2 o   14.515   2.8273   2.1706   0.6096   0.8731   0.9843   4.2819   1.6015   9.8320   3.6936   19.197   4.2815 -9.365197 5.654588 
1 1 1   16   11    3 o   11.297   1.9597   1.4049   0.3136   1.1233   0.6562   1.6627   0.6006   10.171   3.0141   12.422   2.5052 -2.251129 3.919307 
1 1 1   16   11    4 o   59.281   1.7752   36.789   1.4831   34.161   3.0085   39.344   2.9250   57.058   2.6363   61.503   2.3780 -4.445396 3.550325 
1 1 1   16   11    5 o   18.481   1.3657   3.4825   0.3533   3.8482   0.7897   3.1864   0.6395   19.323   2.0433   17.639   1.8127 1.683962 2.731452 
1 1 1   16   11    6 o   25.248   1.1976   6.5299   0.4130   6.5619   0.9732   6.5063   0.7174   25.210   1.9301   25.286   1.4185 -0.7668495E-01 2.395298 
1 1 1   16   11    7 o   28.605   1.5271   8.7257   0.5948   5.9836   1.1678   11.572   1.2123   23.744   2.4592   33.466   1.8112 -9.721922 3.054170 
1 1 1   16   11    8 o   11.952   4.0252   1.6238   1.1400   1.6238   1.1400  ?   ?    11.952   4.0252  ?   ?       ?      ? 
1 1 1   16   11    9 o   21.880   2.7001   5.5699   0.7334   5.5720   1.1789   5.5665   1.9408   22.810   2.5842   20.950   4.7417 1.859324 5.400169 
1 1 1   16   11   10 o   7.4140   2.3269  -0.0973   0.4646  -0.4282   0.7841   0.3837   1.1400   6.0760   2.7944   8.7520   3.7214 -2.675986 4.653752 
1 1 1   16   12   -6 o   7.1161   2.1810  -0.0883   0.4178  -0.9954   1.1678   0.4171   0.6506   6.8044   3.2167   7.4279   2.9460 -0.6234999 4.361921 
1 1 1   16   12   -5 o   11.660   2.6779   0.0000   0.0000  ?   ?    1.5237   0.6117  ?   ?    11.660   2.6779      ?      ? 
1 1 1   16   12   -4 o   27.442   1.9140   8.0173   0.7001   8.6973   1.7739   7.5740   1.1567   28.024   3.1651   26.861   2.1531 1.162569 3.827985 
1 1 1   16   12   -3 o   8.4444   2.4439   0.4625   0.3995   0.7452   1.2401   0.3281   0.5895   9.8716   4.0081   7.0172   2.7975 2.854391 4.887850 
1 1 1   16   12   -2 o   25.107   1.9602   0.0000   0.0000  ?   ?    6.5285   0.9843  ?   ?    25.107   1.9602      ?      ? 
1 1 1   16   12   -1 o   19.626   2.1534   0.0000   0.0000  ?   ?    4.0150   0.8453  ?   ?    19.626   2.1534      ?      ? 
1 1 1   16   12    0 o   18.528   1.5007   0.0000   0.0000  ?   ?    3.5034   0.5561  ?   ?    18.528   1.5007      ?      ? 
1 1 1   16   12    1 o   19.573   1.6479   0.0000   0.0000  ?   ?    3.9260   0.6451  ?   ?    19.573   1.6479      ?      ? 
1 1 1   16   12    2 o   9.6308   2.5139   0.0000   0.0000  ?   ?    1.0176   0.4894  ?   ?    9.6308   2.5139      ?      ? 
1 1 1   16   12    3 o   28.371   1.5653   8.4810   0.6099   8.0578   1.3847   8.8141   1.0899   27.548   2.5132   29.195   1.8667 -1.647234 3.130601 
1 1 1   16   12    4 o   8.1853   1.9514   0.5418   0.3134  -0.3948   0.8897   1.0510   0.4838   6.6183   3.0173   9.7522   2.4753 -3.133913 3.902702 
1 1 1   16   12    5 o   5.2228   2.2287   0.0000   0.0000  ?   ?    0.0334   0.4115  ?   ?    5.2228   2.2287      ?      ? 
1 1 1   16   12    6 f   20.010   2.9875   0.0000   0.0000  ?   ?    4.4432   1.1956  ?   ?    20.010   2.9875      ?      ? 
1 1 1   17    0  -23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0  -22 o   4.8518   3.3364  -0.4782   1.0010  -0.4782   1.0010  -0.4782   1.0010   4.8518   3.3364   4.8518   3.3364 -0.000000 0.000000 
1 1 1   17    0  -21 o   54.514   2.2680   30.379   2.4635   30.379   2.4635   30.379   2.4635   54.514   2.2680   54.514   2.2680 -0.000000 0.000000 
1 1 1   17    0  -20 o   3.8479   2.4984   0.0111   0.4449   0.0111   0.4449   0.0111   0.4449   3.8479   2.4984   3.8479   2.4984 -0.000000 0.000000 
1 1 1   17    0  -19 o   12.627   3.3469   1.9241   0.7285   1.9241   0.7285   1.9241   0.7285   12.627   3.3469   12.627   3.3469 -0.000000 0.000000 
1 1 1   17    0  -18 o   28.812   1.7702   8.4470   1.0121   8.4470   1.0121   8.4470   1.0121   28.812   1.7702   28.812   1.7702 -0.000000 0.000000 
1 1 1   17    0  -17 o   13.102   3.6585   2.0965   0.8286   2.0965   0.8286   2.0965   0.8286   13.102   3.6585   13.102   3.6585 -0.000000 0.000000 
1 1 1   17    0  -16 o   4.9931   3.0526   0.2391   0.5672   0.2391   0.5672   0.2391   0.5672   4.9931   3.0526   4.9931   3.0526 -0.000000 0.000000 
1 1 1   17    0  -15 o   32.210   1.7459   10.505   1.1177   10.505   1.1177   10.505   1.1177   32.210   1.7459   32.210   1.7459 -0.000000 0.000000 
1 1 1   17    0  -14 o   32.299   1.5835   10.532   1.0176   10.532   1.0176   10.532   1.0176   32.299   1.5835   32.299   1.5835 -0.000000 0.000000 
1 1 1   17    0  -13 o   33.961   1.7871   11.661   1.2067   11.661   1.2067   11.661   1.2067   33.961   1.7871   33.961   1.7871 -0.000000 0.000000 
1 1 1   17    0  -12 o   16.218   2.0596   2.7638   0.6506   2.7638   0.6506   2.7638   0.6506   16.218   2.0596   16.218   2.0596 -0.000000 0.000000 
1 1 1   17    0  -11 o   23.147   1.5641   5.4386   0.7174   5.4386   0.7174   5.4386   0.7174   23.147   1.5641   23.147   1.5641 -0.000000 0.000000 
1 1 1   17    0  -10 f   39.464   1.7976   15.698   1.4125   15.698   1.4125   15.698   1.4125   39.464   1.7976   39.464   1.7976 -0.000000 0.000000 
1 1 1   17    0   -9 o   13.882   1.8330   2.0297   0.4949   2.0297   0.4949   2.0297   0.4949   13.882   1.8330   13.882   1.8330 -0.000000 0.000000 
1 1 1   17    0   -8 o  105.215   4.4462  112.225   9.3201  112.225   9.3201  112.225   9.3201  105.215   4.4462  105.215   4.4462 -0.000000 0.000000 
1 1 1   17    0   -7 o   90.605   3.8479   82.986   6.9456   82.986   6.9456   82.986   6.9456   90.605   3.8479   90.605   3.8479 -0.000000 0.000000 
1 1 1   17    0   -6 o   56.201   2.4441   31.836   2.7360   31.836   2.7360   31.836   2.7360   56.201   2.4441   56.201   2.4441 -0.000000 0.000000 
1 1 1   17    0   -5 o   18.395   1.7210   3.4756   0.6228   3.4756   0.6228   3.4756   0.6228   18.395   1.7210   18.395   1.7210 -0.000000 0.000000 
1 1 1   17    0   -4 o   66.869   3.5217   45.288   4.6823   45.288   4.6823   45.288   4.6823   66.869   3.5217   66.869   3.5217 -0.000000 0.000000 
1 1 1   17    0   -3 o  150.066   7.8231  231.462   23.345  231.462   23.345  231.462   23.345  150.066   7.8231  150.066   7.8231 -0.000000 0.000000 
1 1 1   17    0   -2 o   62.562   3.3083   39.594   4.1151   39.594   4.1151   39.594   4.1151   62.562   3.3083   62.562   3.3083 -0.000000 0.000000 
1 1 1   17    0   -1 o   75.945   4.0069   58.417   6.0503   58.417   6.0503   58.417   6.0503   75.945   4.0069   75.945   4.0069 -0.000000 0.000000 
1 1 1   17    0    0 o   35.064   2.0445   12.434   1.4236   12.434   1.4236   12.434   1.4236   35.064   2.0445   35.064   2.0445 -0.000000 0.000000 
1 1 1   17    0    1 o   72.515   3.3823   53.096   4.8825   53.096   4.8825   53.096   4.8825   72.515   3.3823   72.515   3.3823 -0.000000 0.000000 
1 1 1   17    0    2 o   70.845   3.0023   50.593   4.2374   50.593   4.2374   50.593   4.2374   70.845   3.0023   70.845   3.0023 -0.000000 0.000000 
1 1 1   17    0    3 o   67.461   2.8716   45.878   3.8593   45.878   3.8593   45.878   3.8593   67.461   2.8716   67.461   2.8716 -0.000000 0.000000 
1 1 1   17    0    4 o   41.181   1.8581   17.083   1.5237   17.083   1.5237   17.083   1.5237   41.181   1.8581   41.181   1.8581 -0.000000 0.000000 
1 1 1   17    0    5 o   4.6254   2.3017   0.3170   0.2558   0.3170   0.2558   0.3170   0.2558   4.6254   2.3017   4.6254   2.3017 -0.000000 0.000000 
1 1 1   17    0    6 o   39.512   1.9881   15.754   1.5626   15.754   1.5626   15.754   1.5626   39.512   1.9881   39.512   1.9881 -0.000000 0.000000 
1 1 1   17    0    7 o  128.790   5.4267  168.557   13.925  168.557   13.925  168.557   13.925  128.790   5.4267  128.790   5.4267 -0.000000 0.000000 
1 1 1   17    0    8 o   69.442   3.2951   48.769   4.5544   48.769   4.5544   48.769   4.5544   69.442   3.2951   69.442   3.2951 -0.000000 0.000000 
1 1 1   17    0    9 o   30.375   1.5370   9.3090   0.9287   9.3090   0.9287   9.3090   0.9287   30.375   1.5370   30.375   1.5370 -0.000000 0.000000 
1 1 1   17    0   10 o   45.699   1.9916   21.048   1.8129   21.048   1.8129   21.048   1.8129   45.699   1.9916   45.699   1.9916 -0.000000 0.000000 
1 1 1   17    0   11 o   36.980   1.9055   13.813   1.4014   13.813   1.4014   13.813   1.4014   36.980   1.9055   36.980   1.9055 -0.000000 0.000000 
1 1 1   17    0   12 o   66.223   2.8454   44.371   3.7536   44.371   3.7536   44.371   3.7536   66.223   2.8454   66.223   2.8454 -0.000000 0.000000 
1 1 1   17    0   13 o   50.650   2.2938   25.931   2.3133   25.931   2.3133   25.931   2.3133   50.650   2.2938   50.650   2.2938 -0.000000 0.000000 
1 1 1   17    0   14 o   4.7849   2.8824   0.2447   0.4894   0.2447   0.4894   0.2447   0.4894   4.7849   2.8824   4.7849   2.8824 -0.000000 0.000000 
1 1 1   17    0   15 o   17.648   2.3499   3.2976   0.8063   3.2976   0.8063   3.2976   0.8063   17.648   2.3499   17.648   2.3499 -0.000000 0.000000 
1 1 1   17    0   16 o   44.515   2.1595   20.069   1.9130   20.069   1.9130   20.069   1.9130   44.515   2.1595   44.515   2.1595 -0.000000 0.000000 
1 1 1   17    0   17 o   42.263   2.0831   18.101   1.7517   18.101   1.7517   18.101   1.7517   42.263   2.0831   42.263   2.0831 -0.000000 0.000000 
1 1 1   17    0   18 o   9.6743   3.8335   1.3179   0.7118   1.3179   0.7118   1.3179   0.7118   9.6743   3.8335   9.6743   3.8335 -0.000000 0.000000 
1 1 1   17    0   19 o   34.736   1.7870   12.251   1.2345   12.251   1.2345   12.251   1.2345   34.736   1.7870   34.736   1.7870 -0.000000 0.000000 
1 1 1   17    0   20 o   30.087   1.8063   9.2311   1.0788   9.2311   1.0788   9.2311   1.0788   30.087   1.8063   30.087   1.8063 -0.000000 0.000000 
1 1 1   17    0   21 o   27.259   2.0214   7.6518   1.0899   7.6518   1.0899   7.6518   1.0899   27.259   2.0214   27.259   2.0214 -0.000000 0.000000 
1 1 1   17    0   22 o   7.9292   4.4423   0.9843   1.0455   0.9843   1.0455   0.9843   1.0455   7.9292   4.4423   7.9292   4.4423 -0.000000 0.000000 
1 1 1   17    0   23 o   6.6901   4.0948   0.5505   1.0232   0.5505   1.0232   0.5505   1.0232   6.6901   4.0948   6.6901   4.0948 -0.000000 0.000000 
1 1 1   17    1  -22 f   10.868   3.2210   0.7983   0.8054   0.5783   2.0575   0.9398   1.3235   11.245   4.8941   10.491   4.1889 0.7538643 6.441995 
1 1 1   17    1  -21 o   13.302   3.1001   1.9264   0.7351   2.7638   1.2846   0.8063   1.7183   15.408   4.0968   11.197   4.6540 4.210767 6.200233 
1 1 1   17    1  -20 o   23.740   1.7570   5.6969   0.5571   5.0604   0.9064   6.7120   1.4458   22.209   2.0407   25.271   2.8607 -3.062065 3.513936 
1 1 1   17    1  -19 f   32.119   1.2103   10.494   0.5491   11.172   1.1066   9.8261   1.0899   33.163   1.6685   31.076   1.7537 2.086794 2.420575 
1 1 1   17    1  -18 o   25.335   1.2867   6.5630   0.4554   7.3237   0.8786   5.7444   0.9454   26.907   1.6327   23.764   1.9891 3.142935 2.573356 
1 1 1   17    1  -17 o   36.758   1.3121   13.705   0.6775   16.116   1.4069   11.467   1.3068   39.902   1.7630   33.614   1.9438 6.287472 2.624240 
1 1 1   17    1  -16 o   11.178   2.0425   1.3196   0.3229   1.4403   0.7062   1.2178   0.5950   11.636   3.0120   10.719   2.7596 0.9168816 4.085016 
1 1 1   17    1  -15 f  104.469   2.5725  112.686   3.7994  110.167   7.4516  115.306   7.7519  103.307   3.6065  105.631   3.6693 -2.323715 5.145024 
1 1 1   17    1  -14 o   82.872   2.2573   70.164   2.6335   65.636   4.9159   75.389   5.6721   80.080   3.0693   85.664   3.3107 -5.583542 4.514597 
1 1 1   17    1  -13 o   21.297   1.1417   4.5312   0.3376   3.3143   0.6173   6.0002   0.7452   18.154   1.7000   24.440   1.5245 -6.285912 2.283447 
1 1 1   17    1  -12 o   63.002   1.6143   39.975   1.4345   42.469   3.0363   37.742   2.7193   64.844   2.3412   61.159   2.2231 3.685230 3.228535 
1 1 1   17    1  -11 o   57.693   1.6425   33.582   1.3400   33.132   2.6470   34.044   2.7137   57.304   2.3096   58.081   2.3361 -0.7773590 3.285092 
1 1 1   17    1  -10 o   45.095   1.3614   20.347   0.8644   18.768   1.6127   22.171   1.8629   43.224   1.8655   46.966   1.9833 -3.741966 2.722735 
1 1 1   17    1   -9 o   55.411   1.9114   30.744   1.4771   28.761   2.6470   33.249   3.3421   53.441   2.4766   57.382   2.9122 -3.941059 3.822858 
1 1 1   17    1   -8 o  104.140   3.1534  109.823   4.5646  101.815   8.0856  120.205   10.482  100.016   4.0421  108.263   4.8411 -8.246910 6.306779 
1 1 1   17    1   -7 o  132.295   4.0081  179.821   7.3948  168.635   13.268  193.904   16.705  128.039   5.1814  136.551   6.1167 -8.512085 8.016297 
1 1 1   17    1   -6 o   92.894   2.8972   87.072   3.7860   99.062   8.2135   76.819   7.0234   98.771   4.1578   87.016   4.0357 11.75495 5.794352 
1 1 1   17    1   -5 o   87.711   3.0381   77.260   3.6955   71.508   6.5007   84.837   8.5638   84.081   3.8657   91.340   4.6879 -7.258537 6.076190 
1 1 1   17    1   -4 o   71.065   2.3295   50.908   2.3411   50.577   4.6545   51.244   4.7101   70.833   3.2855   71.296   3.3032 -0.4626923 4.658952 
1 1 1   17    1   -3 o   39.135   1.5335   14.840   0.8037   18.295   2.1020   12.701   1.3013   42.675   2.4628   35.594   1.8279 7.081646 3.067047 
1 1 1   17    1   -2 o   75.676   2.6379   57.885   2.8080   57.861   5.2996   57.911   5.9724   75.708   3.5000   75.644   3.9477 0.6395721E-01 5.275810 
1 1 1   17    1   -1 o   43.809   1.5865   19.213   0.9734   18.596   1.7851   19.953   2.1410   43.050   2.0732   44.567   2.4019 -1.517315 3.172934 
1 1 1   17    1    0 o   66.011   2.1928   43.888   2.0379   50.426   4.2374   37.831   3.9260   70.762   2.9941   61.259   3.2044 9.502541 4.385555 
1 1 1   17    1    1 o   36.872   1.3609   13.543   0.6904   12.974   1.2012   14.314   1.6238   35.980   1.6692   37.765   2.1499 -1.785545 2.721795 
1 1 1   17    1    2 o  112.027   3.3381  126.657   5.2390  141.208   11.683  114.827   9.4981  117.714   4.9627  106.340   4.4659 11.37443 6.676256 
1 1 1   17    1    3 o   64.745   1.9485   42.034   1.7781   44.943   3.7925   39.466   3.3477   66.837   2.8372   62.653   2.6716 4.183670 3.897057 
1 1 1   17    1    4 o   78.069   2.3382   60.101   2.5179   51.077   4.3097   72.781   6.0558   71.226   3.0254   84.911   3.5660 -13.68509 4.676450 
1 1 1   17    1    5 o   73.847   2.2267   53.214   2.2428   43.870   3.7314   67.293   5.6221   66.032   2.8254   81.662   3.4423 -15.62906 4.453365 
1 1 1   17    1    6 o   34.854   1.1583   12.127   0.5685   13.202   1.2234   11.194   1.0621   36.288   1.6857   33.420   1.5891 2.868061 2.316608 
1 1 1   17    1    7 o   65.718   1.8898   42.793   1.7231   37.119   3.0029   50.432   4.0428   60.728   2.4724   70.708   2.8588 -9.980141 3.779625 
1 1 1   17    1    8 o   57.874   1.6992   32.443   1.3325   42.035   3.4144   26.303   2.1854   64.589   2.6432   51.159   2.1359 13.42932 3.398315 
1 1 1   17    1    9 o   45.028   1.3918   18.457   0.7995   13.157   1.1956   29.156   2.4134   36.216   1.6507   53.840   2.2413 -17.62451 2.783531 
1 1 1   17    1   10 o   39.608   1.2522   15.726   0.6993   17.661   1.4625   13.952   1.3402   41.942   1.7435   37.274   1.7977 4.668133 2.504315 
1 1 1   17    1   11 o   18.726   1.0596   3.5190   0.2769   3.5089   0.5060   3.5312   0.6117   18.703   1.3528   18.750   1.6312 -0.4614449E-01 2.119207 
1 1 1   17    1   12 o   13.313   1.4980   1.5942   0.2465   0.6228   0.3670   3.5812   0.7507   7.7707   2.2391   18.856   1.9907 -11.08537 2.996039 
1 1 1   17    1   13 o   34.709   1.1046   11.672   0.5175   9.7205   0.8453   14.753   1.3346   31.122   1.3580   38.297   1.7425 -7.174963 2.209139 
1 1 1   17    1   14 o   40.032   1.2537   16.076   0.7067   14.609   1.3179   17.773   1.5237   38.079   1.7305   41.986   1.8145 -3.906452 2.507446 
1 1 1   17    1   15 o   12.243   1.8791   1.5351   0.3029   1.3068   0.5005   1.8852   0.7674   11.154   2.3204   13.332   2.9562 -2.177944 3.758151 
1 1 1   17    1   16 f   42.497   1.4320   18.262   0.8603   19.046   1.7517   17.506   1.6905   43.395   2.0183   41.600   2.0319 1.794952 2.863950 
1 1 1   17    1   17 o   9.0564   2.3313   0.6878   0.3921   0.9176   0.6729   0.3670   0.9398   9.5175   3.0925   8.5953   3.4895 0.9221945 4.662602 
1 1 1   17    1   18 o   11.128   2.0459   1.2463   0.3685   0.3003   0.6951   2.3133   0.7841   7.5080   3.0202   14.748   2.7605 -7.239916 4.091722 
1 1 1   17    1   19 o   32.516   1.3243   10.490   0.5894   8.8029   0.9898   12.974   1.4570   29.434   1.6815   35.597   2.0465 -6.163315 2.648645 
1 1 1   17    1   20 o   14.120   2.1436   2.1694   0.4128   2.0242   0.7618   2.3411   0.9009   13.644   2.8811   14.595   3.1748 -0.9503222 4.287261 
1 1 1   17    1   21 o   8.5374   2.5206   0.3135   0.5063   0.3281   1.0621   0.3003   0.9676   8.7154   3.6430   8.3595   3.4846 0.3558598 5.041196 
1 1 1   17    1   22 o   16.637   2.4647   3.1418   0.5736   2.3690   1.1122   3.9649   1.1845   14.194   3.8292   19.079   3.1041 -4.884910 4.929327 
1 1 1   17    2  -22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2  -21 o   17.043   2.5557   3.3271   0.5918   3.1530   1.3735   3.4589   1.0399   16.175   4.2068   17.910   2.9032 -1.734180 5.111337 
1 1 1   17    2  -20 o   40.485   1.4215   16.772   0.8097   18.601   1.7573   15.209   1.5014   42.488   2.0680   38.481   1.9509 4.006336 2.842949 
1 1 1   17    2  -19 o   31.424   1.5256   10.161   0.6767   9.8428   1.3847   10.466   1.3235   30.908   2.2400   31.939   2.0719 -1.030817 3.051264 
1 1 1   17    2  -18 o   19.491   1.4893   3.9399   0.4031   4.7323   0.8008   3.1364   0.8119   21.541   1.8587   17.440   2.3276 4.100807 2.978692 
1 1 1   17    2  -17 o   13.150   1.8089   1.7802   0.3274   1.3624   0.5839   2.3133   0.7452   11.288   2.6323   15.012   2.4819 -3.723689 3.617826 
1 1 1   17    2  -16 o   24.876   1.0977   6.2093   0.3841   7.0735   0.8341   5.4719   0.7118   26.467   1.5758   23.285   1.5284 3.181549 2.195313 
1 1 1   17    2  -15 o   62.226   1.6840   39.245   1.4766   44.537   3.1141   34.472   2.8083   66.218   2.3514   58.234   2.4112 7.984283 3.367918 
1 1 1   17    2  -14 o   20.553   1.1865   4.2599   0.3393   5.4608   0.7229   3.1975   0.6395   23.297   1.5515   17.809   1.7955 5.488419 2.372957 
1 1 1   17    2  -13 o   6.9682   1.9149   0.2755   0.2600   0.0723   0.4282   0.5895   0.6617   5.5764   2.3208   8.3600   3.0464 -2.783670 3.829725 
1 1 1   17    2  -12 o   14.512   1.5337   2.2417   0.2851   1.1066   0.5338   3.5423   0.6117   10.253   2.5988   18.772   1.6293 -8.518280 3.067302 
1 1 1   17    2  -11 o   49.933   1.3914   25.125   0.9812   27.087   1.9964   23.228   1.9296   51.859   1.9248   48.007   2.0097 3.851696 2.782803 
1 1 1   17    2  -10 o   43.062   1.3595   18.482   0.8158   16.877   1.4514   20.542   1.8629   40.969   1.7713   45.155   2.0628 -4.185463 2.718966 
1 1 1   17    2   -9 o   32.637   1.1981   10.666   0.5513   9.8929   1.0399   11.539   1.1734   31.385   1.6567   33.889   1.7312 -2.503927 2.396124 
1 1 1   17    2   -8 o   95.011   2.7249   91.840   3.6400   89.670   6.8066   94.335   7.8242   93.909   3.6240   96.113   4.0703 -2.204704 5.449872 
1 1 1   17    2   -7 f   18.888   1.0944   3.5995   0.2854   4.7824   0.6061   2.5469   0.5394   21.844   1.3874   15.932   1.6928 5.911756 2.188719 
1 1 1   17    2   -6 o   61.360   1.9536   37.520   1.6733   43.136   3.8148   33.132   2.9807   65.372   2.9177   57.347   2.5988 8.024765 3.907284 
1 1 1   17    2   -5 o   12.158   1.5634   1.6294   0.2529   0.7229   0.5172   2.4969   0.4949   8.5359   2.7051   15.780   1.5682 -7.244343 3.126816 
1 1 1   17    2   -4 o   82.247   2.7139   68.529   3.1473   61.153   5.9836   76.713   6.6397   77.585   3.8561   86.909   3.8199 -9.324104 5.427841 
1 1 1   17    2   -3 o   43.680   1.6223   18.492   0.9698   25.413   2.4079   13.824   1.6238   50.268   2.3950   37.093   2.1888 13.17537 3.244560 
1 1 1   17    2   -2 o   88.007   2.8718   78.622   3.5740   79.332   7.2125   77.925   7.0846   88.395   4.0797   87.619   4.0428 0.7754364 5.743563 
1 1 1   17    2   -1 o  112.942   3.9071  129.363   6.1716  154.777   13.936  109.161   11.077  122.694   5.6790  103.190   5.3674 19.50366 7.814135 
1 1 1   17    2    0 o   70.068   2.4371   48.087   2.3467   63.033   5.7500   37.781   3.9649   78.945   3.6418   61.191   3.2398 17.75407 4.874296 
1 1 1   17    2    1 o   83.579   2.7867   70.980   3.2575   73.043   6.0670   68.588   7.0346   84.994   3.5691   82.163   4.2808 2.830261 5.573489 
1 1 1   17    2    2 o   93.063   3.1023   88.407   4.0645   96.426   8.0411   80.211   8.2190   97.437   4.1263   88.689   4.6336 8.747871 6.204557 
1 1 1   17    2    3 o   65.111   1.9567   41.795   1.7584   50.632   4.2207   35.484   3.0140   70.843   2.9789   59.378   2.5380 11.46520 3.913486 
1 1 1   17    2    4 o   60.535   1.7533   36.269   1.4740   31.219   2.5747   43.030   3.4478   55.715   2.3106   65.354   2.6377 -9.639584 3.506654 
1 1 1   17    2    5 o   86.467   2.4718   75.601   3.0153   71.675   5.7277   79.966   6.3673   84.131   3.4041   88.804   3.5850 -4.672554 4.943687 
1 1 1   17    2    6 o   77.544   2.3286   60.894   2.5510   63.539   5.0716   58.217   5.1327   79.266   3.1991   75.823   3.3847 3.442543 4.657269 
1 1 1   17    2    7 o   94.207   2.6786   90.229   3.5686   89.436   7.0902   91.032   7.1847   93.794   3.7796   94.620   3.7966 -0.8262100 5.357223 
1 1 1   17    2    8 f   68.474   1.9659   47.386   1.9016   49.181   3.7647   45.555   3.8426   69.805   2.6966   67.144   2.8615 2.661331 3.931885 
1 1 1   17    2    9 o   73.103   2.1110   53.076   2.1131   46.801   3.5757   62.143   5.1661   68.043   2.6275   78.163   3.3047 -10.12019 4.221942 
1 1 1   17    2   10 o   44.776   1.3792   20.050   0.8622   18.785   1.5515   21.632   1.9408   43.219   1.7949   46.332   2.0944 -3.112671 2.758315 
1 1 1   17    2   11 o   62.020   1.6505   38.113   1.4054   33.610   2.3912   44.532   3.4088   57.734   2.0709   66.307   2.5705 -8.573311 3.300906 
1 1 1   17    2   12 o   78.553   2.0021   62.624   2.2205   68.255   4.5933   57.355   4.2986   81.980   2.8015   75.125   2.8610 6.854820 4.004174 
1 1 1   17    2   13 f   18.782   1.1083   3.5181   0.2910   3.1975   0.5227   3.9204   0.6562   17.833   1.4656   19.731   1.6628 -1.897976 2.216516 
1 1 1   17    2   14 o   8.2901   2.0097   0.5634   0.3051  -0.0056   0.7952   0.9176   0.4949   7.2276   3.0917   9.3526   2.5685 -2.125006 4.019419 
1 1 1   17    2   15 o   11.712   2.1689   1.4518   0.3559   1.4681   0.6117   1.4292   0.8508   11.772   2.6605   11.652   3.4260 0.1199980 4.337722 
1 1 1   17    2   16 o   25.422   1.1530   6.2378   0.3903   5.1105   0.6228   8.1301   1.0455   22.522   1.3827   28.323   1.8456 -5.801884 2.306089 
1 1 1   17    2   17 o   48.064   1.4194   23.314   0.9578   26.798   2.1131   20.425   1.7517   51.300   2.0596   44.827   1.9538 6.473057 2.838891 
1 1 1   17    2   18 o   25.085   1.3590   6.3975   0.4787   7.6463   1.0288   5.3107   0.8953   27.376   1.8790   22.794   1.9639 4.581882 2.718023 
1 1 1   17    2   19 o   41.402   1.2537   17.467   0.7340   17.522   1.4681   17.411   1.4681   41.469   1.7701   41.335   1.7758 0.1343117 2.507353 
1 1 1   17    2   20 o   20.477   1.8316   4.4009   0.5229   4.3042   1.1455   4.4821   0.9620   20.176   2.8389   20.779   2.3150 -0.6024780 3.663112 
1 1 1   17    2   21 o   9.3690   2.8526   0.2896   0.6554  -0.0278   1.1122   0.7452   1.5960   8.0990   3.5610   10.639   4.4575 -2.540029 5.705227 
1 1 1   17    2   22 o   8.2818   3.5588   0.2502   1.0621   0.2502   1.0621  ?   ?    8.2818   3.5588  ?   ?       ?      ? 
1 1 1   17    3  -21 o   10.574   2.9105   1.0367   0.5972   2.0297   1.5459   0.4115   0.9732   12.769   4.6559   8.3792   3.4938 4.389393 5.820993 
1 1 1   17    3  -20 o   24.983   1.8615   6.6423   0.6548   6.3617   1.2290   6.9623   1.4014   24.491   2.5090   25.475   2.7505 -0.9835739 3.722913 
1 1 1   17    3  -19 o   13.230   2.3120   1.8862   0.4236   1.3291   0.7229   2.6748   1.0232   10.988   3.1348   15.471   3.3992 -4.482489 4.624025 
1 1 1   17    3  -18 o   32.397   1.3550   10.805   0.6132   11.867   1.1734   9.6426   1.2846   34.145   1.7182   30.648   2.0957 3.496756 2.709967 
1 1 1   17    3  -17 o   21.332   1.3293   4.6923   0.3932   5.2106   0.7396   4.1040   0.8397   22.655   1.6323   20.008   2.0984 2.646772 2.658515 
1 1 1   17    3  -16 o   57.151   1.4572   33.287   1.1775   32.654   2.3634   33.916   2.3467   56.595   2.0880   57.707   2.0333 -1.112064 2.914450 
1 1 1   17    3  -15 o   32.850   1.1461   10.905   0.5324   10.683   1.0510   11.133   1.0788   32.511   1.6164   33.188   1.6253 -0.6764107 2.292239 
1 1 1   17    3  -14 o   15.833   1.7028   2.7263   0.3427   3.4366   0.6228   1.8573   0.7618   18.460   1.6870   13.205   2.9585 5.254520 3.405678 
1 1 1   17    3  -13 o   71.617   2.0146   51.651   1.9692   47.635   3.3421   57.411   4.7935   68.478   2.4403   74.755   3.2061 -6.277252 4.029184 
1 1 1   17    3  -12 o   48.636   1.3625   23.766   0.9330   27.187   1.9964   20.764   1.7517   51.909   1.9229   45.363   1.9307 6.545769 2.724967 
1 1 1   17    3  -11 o   11.395   1.7514   1.3618   0.2755   0.9954   0.5172   1.7795   0.5895   9.7298   2.6051   13.060   2.3415 -3.330618 3.502716 
1 1 1   17    3  -10 o   40.673   1.2099   16.452   0.6840   14.959   1.2067   18.407   1.5793   38.585   1.5637   42.762   1.8466 -4.176407 2.419761 
1 1 1   17    3   -9 o   10.482   1.3271   0.9937   0.1735   0.6395   0.2558   1.7406   0.5394   7.8246   1.6829   13.140   2.0525 -5.315453 2.654233 
1 1 1   17    3   -8 o   13.782   1.3653   1.8868   0.2519   1.2735   0.4338   2.7360   0.6006   11.071   2.0350   16.493   1.8207 -5.421394 2.730648 
1 1 1   17    3   -7 o   32.398   1.2040   9.6905   0.5098   15.359   1.4570   6.6397   0.7841   39.078   1.8642   25.718   1.5244 13.36007 2.408091 
1 1 1   17    3   -6 o   40.675   1.3324   16.360   0.7539   14.002   1.3235   19.480   1.7517   37.337   1.7724   44.013   1.9900 -6.676041 2.664823 
1 1 1   17    3   -5 o  104.255   3.0899  111.304   4.5557  110.523   9.0754  112.091   9.1477  103.889   4.3678  104.621   4.3718 -0.7321854 6.179864 
1 1 1   17    3   -4 o   41.800   1.4146   17.322   0.8246   20.225   1.8907   15.076   1.4625   44.854   2.1076   38.745   1.8873 6.108578 2.829167 
1 1 1   17    3   -3 o   31.753   1.1702   10.100   0.5248   9.4202   1.0121   10.833   1.0899   30.644   1.6513   32.861   1.6584 -2.216778 2.340343 
1 1 1   17    3   -2 o   18.381   1.2716   3.0715   0.2706   6.9678   0.8119   1.1233   0.4059   26.362   1.5399   10.400   2.0239 15.96171 2.543133 
1 1 1   17    3   -1 o   30.913   1.1841   8.9224   0.4850   6.1337   0.7618   13.808   1.3346   24.734   1.5401   37.092   1.7991 -12.35850 2.368223 
1 1 1   17    3    0 o   49.479   1.7184   24.293   1.1724   22.049   2.0242   27.382   2.7860   46.836   2.1609   52.122   2.6726 -5.286732 3.436900 
1 1 1   17    3    1 o  164.875   5.6975  288.711   13.010  267.875   22.872  316.199   30.174  159.176   7.1845  170.574   8.8447 -11.39819 11.39499 
1 1 1   17    3    2 o   44.422   1.5884   19.195   0.9503   16.377   1.5515   23.651   2.4524   40.385   1.9209   48.458   2.5304 -8.073269 3.176901 
1 1 1   17    3    3 o   81.440   2.5565   67.132   2.9356   62.922   5.5442   71.869   6.2394   78.766   3.5195   84.115   3.7088 -5.349083 5.112926 
1 1 1   17    3    4 o   25.920   1.0701   6.7382   0.3917   6.7788   0.7618   6.6953   0.8063   26.003   1.4649   25.838   1.5604 0.1649036 2.140266 
1 1 1   17    3    5 o   65.325   1.7915   42.919   1.6514   40.189   3.1419   45.944   3.4811   63.149   2.4877   67.500   2.5786 -4.351196 3.583003 
1 1 1   17    3    6 o   68.888   1.8869   46.106   1.7583   59.747   4.5266   37.442   2.8750   76.826   2.9460   60.950   2.3585 15.87551 3.773771 
1 1 1   17    3    7 o   38.647   1.2540   14.801   0.6730   13.124   1.1789   17.033   1.5682   36.147   1.6307   41.147   1.9056 -5.000198 2.508088 
1 1 1   17    3    8 o   16.231   1.1436   2.6551   0.2567   2.7193   0.4616   2.5747   0.5783   16.462   1.4019   16.000   1.8073 0.4618769 2.287289 
1 1 1   17    3    9 o   30.621   1.0294   9.4184   0.4435   9.4814   0.8397   9.3479   0.9398   30.737   1.3659   30.505   1.5404 0.2318707 2.058792 
1 1 1   17    3   10 o   63.176   1.6593   40.240   1.4703   39.032   2.7137   41.668   3.2087   62.189   2.1818   64.162   2.5004 -1.973522 3.318511 
1 1 1   17    3   11 o   31.762   1.1841   10.280   0.5226   12.206   1.0288   8.2913   1.0621   34.847   1.4761   28.678   1.8519 6.169361 2.368195 
1 1 1   17    3   12 o   38.630   1.1314   14.945   0.6125   18.312   1.3235   12.045   1.1400   42.668   1.5509   34.592   1.6478 8.076237 2.262841 
1 1 1   17    3   13 o   51.100   1.3481   26.076   0.9517   24.118   1.6572   28.717   2.2355   48.924   1.6936   53.277   2.0980 -4.353416 2.696273 
1 1 1   17    3   14 o   19.658   1.2655   3.4195   0.3116   2.1131   0.4560   6.2394   0.9843   14.483   1.5742   24.833   1.9818 -10.35012 2.530949 
1 1 1   17    3   15 o   40.931   1.3065   17.040   0.7493   17.750   1.4125   16.238   1.5960   41.889   1.6860   39.973   1.9963 1.916477 2.613018 
1 1 1   17    3   16 o   25.362   1.2229   6.7160   0.4074   7.5517   0.7007   5.5554   0.9732   27.380   1.2795   23.344   2.0844 4.036139 2.445761 
1 1 1   17    3   17 o   42.625   1.2051   18.632   0.7171   21.432   1.4069   15.721   1.4625   45.988   1.5296   39.262   1.8625 6.725883 2.410130 
1 1 1   17    3   18 o   28.106   1.3960   8.2023   0.5420   9.4258   1.0288   6.8399   1.1455   30.440   1.6898   25.771   2.2225 4.668459 2.791985 
1 1 1   17    3   19 o   8.2022   2.2243   0.5058   0.3585   0.6840   0.5839   0.2224   0.9287   8.3317   2.8783   8.0727   3.3921 0.2589884 4.448683 
1 1 1   17    3   20 o   20.686   1.6523   4.5399   0.4767   3.8037   0.9676   5.2551   0.9398   18.917   2.5576   22.456   2.0926 -3.539017 3.304532 
1 1 1   17    3   21 o   8.8048   2.5247   0.5450   0.5017   0.1724   1.0621   0.8786   0.9509   8.1511   3.5315   9.4586   3.6091 -1.307438 5.049462 
1 1 1   17    4  -20 o   11.841   4.9704   1.3569   1.9908   1.3569   1.9908  ?   ?    11.841   4.9704  ?   ?       ?      ? 
1 1 1   17    4  -19 o   11.231   2.7161   1.3120   0.5573   2.0742   1.0955   0.5227   1.1344   13.268   3.8831   9.1933   3.7988 4.075160 5.432248 
1 1 1   17    4  -18 o   16.448   2.1718   2.9594   0.4856   2.8639   0.9287   3.0641   1.0176   16.203   2.9770   16.693   3.1629 -0.4897385 4.343594 
1 1 1   17    4  -17 f   41.974   1.4212   18.072   0.8256   18.151   1.4792   17.973   1.8685   42.201   1.7526   41.747   2.2379 0.4543076 2.842452 
1 1 1   17    4  -16 o   14.054   1.6908   2.0872   0.3234   1.8129   0.6729   2.3411   0.6228   12.985   2.6824   15.122   2.0593 -2.137167 3.381684 
1 1 1   17    4  -15 o   17.794   1.4404   3.2067   0.3567   4.1762   0.7897   2.4079   0.6506   20.243   1.9504   15.345   2.1200 4.898261 2.880735 
1 1 1   17    4  -14 o   38.418   1.2660   14.901   0.6803   14.358   1.2401   15.559   1.5070   37.685   1.6453   39.151   1.9246 -1.466084 2.532031 
1 1 1   17    4  -13 o   24.660   1.2137   6.2955   0.3890   6.8455   0.6506   5.4775   0.9676   26.093   1.2468   23.228   2.0829 2.865009 2.427488 
1 1 1   17    4  -12 o   27.377   1.0939   7.5751   0.4211   8.3025   0.8286   6.8232   0.8564   28.731   1.4420   26.023   1.6454 2.707554 2.187864 
1 1 1   17    4  -11 o   36.124   1.1611   12.566   0.5642   10.037   0.9120   16.666   1.4792   31.597   1.4431   40.651   1.8194 -9.053844 2.322251 
1 1 1   17    4  -10 o   44.393   1.2142   19.887   0.7558   20.375   1.4180   19.330   1.6182   45.002   1.5755   43.783   1.8480 1.219429 2.428456 
1 1 1   17    4   -9 o   37.424   1.0967   13.905   0.5648   12.785   0.9732   15.454   1.3457   35.676   1.3639   39.173   1.7177 -3.496876 2.193331 
1 1 1   17    4   -8 o   21.698   1.0655   4.0162   0.2743   2.6859   0.3837   7.3515   0.9620   16.367   1.1722   27.030   1.7796 -10.66326 2.130948 
1 1 1   17    4   -7 o   40.316   1.2362   16.352   0.7048   16.321   1.4014   16.382   1.4180   40.280   1.7395   40.353   1.7570 -0.7299042E-01 2.472479 
1 1 1   17    4   -6 o   29.534   1.0918   8.5208   0.4446   6.3951   0.7618   11.500   1.0677   25.235   1.5095   33.833   1.5779 -8.598295 2.183650 
1 1 1   17    4   -5 o   55.657   1.8295   31.019   1.4099   28.683   2.4690   34.127   3.2865   53.305   2.3160   58.009   2.8328 -4.704090 3.659002 
1 1 1   17    4   -4 o   36.817   1.2361   13.608   0.6428   12.757   1.2401   14.525   1.3346   35.623   1.7406   38.010   1.7556 -2.387249 2.472189 
1 1 1   17    4   -3 o   36.639   1.2181   13.488   0.6310   13.630   1.2846   13.352   1.2401   36.825   1.7442   36.452   1.7010 0.3730431 2.436267 
1 1 1   17    4   -2 o   53.242   1.6243   28.510   1.2188   30.162   2.5970   27.048   2.2967   54.677   2.3748   51.807   2.2166 2.869892 3.248519 
1 1 1   17    4   -1 o   19.429   1.0489   3.7201   0.2832   4.4932   0.6617   3.1419   0.4949   21.158   1.5638   17.699   1.3982 3.458735 2.097716 
1 1 1   17    4    0 o   86.733   2.5713   76.658   3.1512   74.083   6.1059   79.404   6.5118   85.254   3.5810   88.211   3.6910 -2.957069 5.142692 
1 1 1   17    4    1 o   57.004   1.8473   32.595   1.4793   37.948   3.2365   28.088   2.7249   61.277   2.6408   52.731   2.5837 8.546257 3.694535 
1 1 1   17    4    2 o   13.818   1.5498   2.0005   0.2849   2.6748   0.5783   1.3457   0.5617   16.314   1.7725   11.321   2.5429 4.993184 3.099690 
1 1 1   17    4    3 o   25.180   1.1614   6.2948   0.4076   5.6277   0.7229   7.1569   0.9342   23.677   1.5267   26.684   1.7505 -3.007553 2.322727 
1 1 1   17    4    4 o   33.099   1.1086   10.625   0.4958   13.318   1.2735   8.9086   0.8119   36.398   1.7493   29.799   1.3623 6.598530 2.217206 
1 1 1   17    4    5 o   42.460   1.2970   18.109   0.7773   19.886   1.6182   16.466   1.4959   44.464   1.8197   40.456   1.8488 4.007465 2.594099 
1 1 1   17    4    6 o   45.792   1.2779   21.067   0.8260   23.167   1.7183   19.124   1.5904   47.989   1.7903   43.596   1.8240 4.392731 2.555868 
1 1 1   17    4    7 o   27.398   1.1251   6.8543   0.3936   4.9381   0.5895   10.705   1.1845   22.183   1.3286   32.612   1.8160 -10.42911 2.250114 
1 1 1   17    4    8 o   8.9659   1.6483   0.8441   0.2125   0.9732   0.4115   0.7062   0.4393   9.6308   2.1860   8.3011   2.4675 1.329690 3.296507 
1 1 1   17    4    9 o   49.293   1.3925   24.390   0.9653   26.937   2.1020   22.227   1.7851   51.645   2.0351   46.942   1.9013 4.702568 2.785075 
1 1 1   17    4   10 o   69.042   1.7350   47.343   1.6233   42.446   2.7026   54.708   4.0650   64.807   2.0851   73.278   2.7737 -8.471039 3.470047 
1 1 1   17    4   11 o   33.854   1.1154   11.465   0.5290   14.086   1.1511   9.2367   0.9787   37.417   1.5382   30.290   1.6156 7.126945 2.230732 
1 1 1   17    4   12 o   27.323   1.1254   7.4712   0.4324   6.5118   0.8008   8.5972   0.9398   25.430   1.5744   29.215   1.6084 -3.785154 2.250731 
1 1 1   17    4   13 o   43.012   1.2206   18.460   0.7341   22.338   1.6572   15.376   1.3179   47.007   1.7627   39.017   1.6889 7.990307 2.441186 
1 1 1   17    4   14 o   18.751   1.4412   3.4807   0.3730   2.6859   0.6395   4.5933   0.8953   16.261   1.9664   21.241   2.1075 -4.979509 2.882395 
1 1 1   17    4   15 o   7.5624   2.1170   0.2030   0.3503   0.6395   0.5283  -0.6562   1.0399   8.0913   2.7402   7.0335   3.2278 1.057779 4.234045 
1 1 1   17    4   16 o   33.766   1.2047   11.403   0.5600   10.243   0.9620   13.018   1.3402   31.802   1.5126   35.730   1.8754 -3.928410 2.409359 
1 1 1   17    4   17 o   33.694   1.4713   11.573   0.6960   10.304   1.2735   13.102   1.5348   31.704   2.0084   35.684   2.1505 -3.980761 2.942506 
1 1 1   17    4   18 o   25.310   1.3352   6.7692   0.4417   7.6018   0.7563   5.5998   1.0621   27.385   1.3808   23.234   2.2857 4.151043 2.670403 
1 1 1   17    4   19 o   17.547   1.9383   3.4917   0.4253   4.1651   0.7396   2.5803   1.0010   20.088   1.8409   15.006   3.4115 5.082119 3.876537 
1 1 1   17    4   20 o   6.8144   2.9609   0.0334   0.7507   0.0334   0.7507  ?   ?    6.8144   2.9609  ?   ?       ?      ? 
1 1 1   17    5  -19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    5  -18 o   11.446   2.8842   1.4218   0.5847   1.4514   1.0510   1.3847   1.3179   11.405   3.8650   11.487   4.2822 -0.8235264E-01 5.768485 
1 1 1   17    5  -17 f   31.909   1.5490   10.514   0.6963   9.3479   1.3068   11.845   1.4903   30.030   2.1758   33.788   2.2054 -3.757206 3.098081 
1 1 1   17    5  -16 o   37.302   1.3745   14.289   0.7016   14.425   1.2290   14.108   1.6349   37.645   1.6323   36.959   2.2118 0.6863937 2.748906 
1 1 1   17    5  -15 o   11.225   1.9485   1.4221   0.3272   2.0131   0.5005   0.3059   0.9454   14.062   1.7795   8.3878   3.4670 5.674647 3.897014 
1 1 1   17    5  -14 o   17.175   1.5536   3.0316   0.3746   2.5135   0.7174   3.5979   0.7841   15.618   2.2966   18.733   2.0928 -3.114668 3.107112 
1 1 1   17    5  -13 o   48.389   1.1870   23.672   0.8011   23.389   1.4570   24.018   1.7795   48.123   1.5138   48.655   1.8287 -0.5318222 2.373967 
1 1 1   17    5  -12 o   35.762   1.1301   12.986   0.5655   15.521   1.1567   10.560   1.1066   39.222   1.4745   32.303   1.7129 6.918915 2.260126 
1 1 1   17    5  -11 o   45.412   1.2377   20.823   0.7913   23.951   1.6460   17.928   1.5237   48.710   1.6896   42.114   1.8090 6.595562 2.475350 
1 1 1   17    5  -10 o   36.247   1.1192   13.087   0.5553   12.284   0.9509   14.214   1.3346   34.958   1.3601   37.536   1.7778 -2.577255 2.238389 
1 1 1   17    5   -9 o   48.903   1.3268   23.866   0.9083   28.639   2.0353   20.019   1.6405   53.261   1.9107   44.545   1.8413 8.715485 2.653544 
1 1 1   17    5   -8 o   54.191   1.5289   29.405   1.1569   26.520   2.0687   33.065   2.6248   51.245   2.0184   57.137   2.2969 -5.892704 3.057731 
1 1 1   17    5   -7 o   75.993   2.0462   58.919   2.1966   60.853   4.5544   57.116   4.2430   77.166   2.9510   74.821   2.8354 2.345100 4.092479 
1 1 1   17    5   -6 o   42.188   1.2586   17.601   0.7379   14.631   1.2901   21.571   1.7239   38.121   1.6921   46.255   1.8635 -8.133484 2.517111 
1 1 1   17    5   -5 o   23.230   1.0672   5.4138   0.3489   5.5498   0.7452   5.2940   0.6562   23.498   1.5856   22.961   1.4289 0.5369720 2.134445 
1 1 1   17    5   -4 o   25.844   1.0545   6.6108   0.3800   7.8576   0.8731   5.6499   0.6729   27.965   1.5610   23.723   1.4182 4.242065 2.108995 
1 1 1   17    5   -3 o   31.667   1.0677   9.9094   0.4707   11.928   1.0899   8.3747   0.8286   34.453   1.5818   28.881   1.4345 5.571831 2.135359 
1 1 1   17    5   -2 o   71.766   1.9204   52.249   1.9490   52.684   3.9316   51.822   3.8648   72.058   2.7281   71.475   2.7036 0.5826721 3.840824 
1 1 1   17    5   -1 o   60.633   1.6310   37.146   1.3985   36.980   2.7805   37.314   2.8138   60.499   2.2979   60.767   2.3153 -0.2676125 3.262030 
1 1 1   17    5    0 o   66.861   1.8114   44.455   1.6786   53.040   3.9594   38.137   2.9139   72.302   2.7381   61.419   2.3722 10.88311 3.622741 
1 1 1   17    5    1 o   35.231   1.1100   12.115   0.5381   15.632   1.3124   9.6704   0.9120   39.430   1.6642   31.032   1.4694 8.398458 2.220076 
1 1 1   17    5    2 o   48.564   1.4668   23.742   1.0046   26.581   2.1020   21.143   1.9241   51.346   2.0469   45.783   2.1013 5.563076 2.933518 
1 1 1   17    5    3 o   29.044   1.1153   8.4702   0.4549   10.065   0.9565   7.0234   0.8675   31.655   1.5108   26.432   1.6410 5.222960 2.230552 
1 1 1   17    5    4 o   44.007   1.2621   19.478   0.7849   19.886   1.6127   19.091   1.5293   44.452   1.8140   43.563   1.7552 0.8890457 2.524136 
1 1 1   17    5    5 o   55.285   1.5266   30.573   1.1825   34.811   2.6414   27.137   2.1410   58.700   2.2499   51.870   2.0638 6.830578 3.053101 
1 1 1   17    5    6 o   8.1778   1.7828   0.6782   0.2266   0.7229   0.4560   0.6339   0.4504   8.3955   2.5176   7.9600   2.5248 0.4354720 3.565550 
1 1 1   17    5    7 o   39.772   1.1606   15.551   0.6325   13.413   1.0677   18.657   1.5515   36.525   1.4616   43.018   1.8033 -6.492165 2.321251 
1 1 1   17    5    8 o   58.845   1.4925   34.573   1.2087   31.903   2.0853   38.254   2.8750   56.248   1.8537   61.442   2.3396 -5.193771 2.984945 
1 1 1   17    5    9 o   34.008   1.1164   11.631   0.5352   11.428   1.0176   11.856   1.1289   33.704   1.5097   34.311   1.6451 -0.6065407 2.232784 
1 1 1   17    5   10 o   27.029   1.0472   7.0738   0.3847   5.6332   0.6339   9.2979   0.9787   23.675   1.3388   30.382   1.6107 -6.707275 2.094458 
1 1 1   17    5   11 o   27.256   1.2178   7.5615   0.4584   8.0300   0.8341   6.9901   1.0176   28.235   1.4771   26.276   1.9365 1.959324 2.435524 
1 1 1   17    5   12 o   29.973   1.0615   9.1196   0.4450   9.8095   0.8453   8.3525   0.9398   31.203   1.3544   28.744   1.6348 2.459227 2.122974 
1 1 1   17    5   13 o   27.424   1.1339   7.6500   0.4233   7.9021   0.7396   7.3126   0.9898   28.004   1.3205   26.844   1.8437 1.160648 2.267821 
1 1 1   17    5   14 o   30.646   1.2552   9.8734   0.5146   11.717   0.9342   7.6129   1.1455   34.045   1.3720   27.246   2.1022 6.799334 2.510356 
1 1 1   17    5   15 o   31.815   1.3660   10.277   0.5475   10.121   0.8564   10.555   1.5181   31.649   1.3529   31.981   2.3735 -0.3314953 2.732006 
1 1 1   17    5   16 o   22.877   1.4803   5.2883   0.4452   4.9381   0.7174   5.8612   1.1734   22.027   1.6284   23.728   2.4725 -1.701307 2.960569 
1 1 1   17    5   17 f   14.869   1.8767   2.3339   0.3618   2.1966   0.5950   2.5469   0.9231   14.588   2.0393   15.150   3.1510 -0.5619822 3.753340 
1 1 1   17    5   18 o   15.662   2.3983   2.9518   0.4246   3.3032   0.6061   2.1298   1.4180   17.943   1.6891   13.381   4.4894 4.561906 4.796600 
1 1 1   17    5   19 f   8.7258   3.2456   0.7507   0.7563   0.7507   0.7563  ?   ?    8.7258   3.2456  ?   ?       ?      ? 
1 1 1   17    6  -18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    6  -17 o   15.324   2.8721   2.8574   0.6252   3.2754   0.9287   1.9964   1.9130   17.492   2.6546   13.156   5.0939 4.335213 5.744128 
1 1 1   17    6  -16 o   15.205   2.6533   2.7630   0.5620   3.0752   0.9620   2.3245   1.3513   16.609   3.0066   13.801   4.3726 2.807225 5.306567 
1 1 1   17    6  -15 o   7.9060   2.2770   0.3083   0.4026   0.0056   0.9565   0.5283   0.6951   7.7252   3.3492   8.0867   3.0857 -0.3615479 4.553947 
1 1 1   17    6  -14 o   33.969   1.5357   11.834   0.7350   12.779   1.5737   11.005   1.3791   35.209   2.2348   32.729   2.1069 2.480621 3.071385 
1 1 1   17    6  -13 o   6.2575   1.9690  -0.2209   0.3517  -0.0890   0.6951  -0.3559   0.7118   6.4904   2.8346   6.0246   2.7337 0.4658175 3.938060 
1 1 1   17    6  -12 o   29.484   1.0572   8.8656   0.4357   9.7316   0.8341   7.9187   0.9120   31.038   1.3438   27.931   1.6326 3.106882 2.114489 
1 1 1   17    6  -11 o   20.870   1.1565   4.6222   0.3179   6.2115   0.6117   2.9028   0.6617   24.842   1.2312   16.898   1.9581 7.943638 2.312987 
1 1 1   17    6  -10 o   20.176   1.5614   4.2761   0.4019   4.6823   0.6617   3.6480   1.0232   21.535   1.5365   18.817   2.7188 2.717535 3.122899 
1 1 1   17    6   -9 o   43.314   1.2605   18.988   0.7697   21.254   1.5793   16.833   1.5014   45.853   1.7221   40.775   1.8411 5.077934 2.521003 
1 1 1   17    6   -8 f   42.597   1.2827   18.278   0.7710   16.855   1.4681   19.852   1.6238   40.859   1.7965   44.335   1.8313 -3.476139 2.565354 
1 1 1   17    6   -7 o   56.517   1.6018   32.354   1.2779   31.291   2.4468   33.516   2.6748   55.569   2.2016   57.465   2.3273 -1.896675 3.203671 
1 1 1   17    6   -6 o   21.208   1.1506   4.5258   0.3437   4.5933   0.7285   4.4654   0.6506   21.350   1.7060   21.065   1.5443 0.2848053 2.301196 
1 1 1   17    6   -5 o   51.976   1.4859   26.644   1.0619   32.687   2.5858   22.433   1.8017   56.805   2.2761   47.148   1.9107 9.656818 2.971774 
1 1 1   17    6   -4 o   23.086   1.0955   5.3627   0.3569   5.3051   0.7396   5.4163   0.6896   22.961   1.6106   23.211   1.4854 -0.2502823 2.190985 
1 1 1   17    6   -3 o   93.666   2.5199   90.462   3.3379   90.654   6.6731   90.270   6.6787   93.770   3.5582   93.563   3.5691 0.2072449 5.039787 
1 1 1   17    6   -2 o   47.115   1.3520   22.394   0.9006   21.832   1.7684   22.978   1.8351   46.515   1.9009   47.715   1.9230 -1.199738 2.703911 
1 1 1   17    6   -1 f   25.403   1.1684   6.2683   0.3937   3.4589   0.6562   10.482   0.9843   18.525   1.7711   32.282   1.5245 -13.75695 2.336873 
1 1 1   17    6    0 o   64.117   1.8547   41.552   1.6549   39.232   2.9528   44.510   3.7647   62.193   2.3739   66.040   2.8504 -3.846127 3.709462 
1 1 1   17    6    1 o   30.365   1.1860   8.8067   0.4840   6.5953   0.7785   12.440   1.2790   25.607   1.5202   35.123   1.8207 -9.516687 2.371931 
1 1 1   17    6    2 o   23.959   1.0783   5.7828   0.3604   4.4543   0.6840   7.2626   0.7618   21.036   1.6258   26.882   1.4170 -5.845936 2.156656 
1 1 1   17    6    3 f   35.825   1.2187   12.782   0.6044   11.745   1.0566   14.169   1.4125   34.171   1.5460   37.479   1.8843 -3.308807 2.437398 
1 1 1   17    6    4 o   11.454   1.8759   1.3894   0.3086   0.9176   0.6617   1.8017   0.5783   9.5615   3.0631   13.347   2.1665 -3.785558 3.751821 
1 1 1   17    6    5 o   56.134   1.5534   31.892   1.2331   31.942   2.4802   31.842   2.4524   56.175   2.2076   56.093   2.1860 0.8149719E-01 3.106729 
1 1 1   17    6    6 o   45.981   1.3244   21.239   0.8568   23.150   1.8573   19.602   1.5904   47.877   1.9397   44.085   1.8038 3.791790 2.648813 
1 1 1   17    6    7 o   47.955   1.3631   23.202   0.9225   22.449   1.7628   24.029   1.9352   47.154   1.8692   48.755   1.9846 -1.600849 2.726276 
1 1 1   17    6    8 o   17.055   1.1955   2.9332   0.2866   2.9306   0.5394   2.9362   0.6117   17.056   1.5813   17.054   1.7935 0.1876831E-02 2.391043 
1 1 1   17    6    9 o   7.0837   1.8663   0.3996   0.2491   0.3893   0.4671   0.4115   0.5338   6.9128   2.5548   7.2547   2.7212 -0.3419294 3.732601 
1 1 1   17    6   10 o   15.713   1.2522   2.5358   0.2725   3.0807   0.5394   1.9797   0.5505   17.467   1.5441   13.960   1.9719 3.507527 2.504482 
1 1 1   17    6   11 o   58.489   1.4610   34.305   1.1450   32.048   1.8907   37.770   2.9028   56.268   1.6801   60.711   2.3907 -4.442905 2.921998 
1 1 1   17    6   12 o   24.121   1.2199   5.9549   0.3921   6.1226   0.6617   5.7111   0.9620   24.618   1.3440   23.623   2.0363 0.9958725 2.439828 
1 1 1   17    6   13 o   16.077   1.7293   2.6991   0.3397   2.6748   0.5338   2.7415   0.9342   16.233   1.6444   15.921   3.0428 0.3116369 3.458663 
1 1 1   17    6   14 o   31.810   1.3015   10.447   0.5754   12.379   1.1344   8.4582   1.1678   34.900   1.6253   28.719   2.0331 6.181005 2.602901 
1 1 1   17    6   15 o   20.681   1.9260   4.6944   0.4786   5.1327   0.7730   3.9816   1.2568   22.421   1.7238   18.942   3.4447 3.478952 3.851965 
1 1 1   17    6   16 o   18.027   2.0823   3.8412   0.4334   4.5488   0.6951   2.6692   1.1511   21.045   1.6515   15.009   3.8232 6.035922 4.164680 
1 1 1   17    6   17 o   33.649   1.8696   12.108   0.8819   12.201   1.9074   12.028   1.6405   33.601   2.8383   33.697   2.4342 -0.9596252E-01 3.739122 
1 1 1   17    6   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    7  -16 o   11.320   3.2821   1.2371   0.8384   1.1122   1.8017   1.3457   1.5682   11.260   4.7277   11.381   4.5537 -0.1205044 6.564110 
1 1 1   17    7  -15 o   36.949   1.5915   14.274   0.8298   14.002   1.5904   14.570   1.7350   36.640   2.1703   37.259   2.3283 -0.6189957 3.182988 
1 1 1   17    7  -14 o   31.189   1.4323   9.9687   0.6264   8.4804   1.1400   11.784   1.3902   28.648   1.9896   33.730   2.0608 -5.082026 2.864530 
1 1 1   17    7  -13 o   14.621   2.0887   2.3392   0.4168   2.3690   0.8119   2.3078   0.8564   14.760   2.8521   14.482   3.0522 0.2777557 4.177324 
1 1 1   17    7  -12 f   27.995   1.2410   7.9897   0.4907   7.5295   0.9787   8.4526   0.9843   27.172   1.8010   28.817   1.7078 -1.645758 2.481966 
1 1 1   17    7  -11 o   19.691   1.6365   3.9404   0.4499   3.1586   0.8063   4.9270   1.0176   17.514   2.3019   21.868   2.3268 -4.353239 3.273063 
1 1 1   17    7  -10 o   14.279   1.7761   2.1604   0.3476   2.5191   0.6951   1.8017   0.6951   15.650   2.2208   12.909   2.7723 2.741487 3.552104 
1 1 1   17    7   -9 o   31.496   1.1149   10.040   0.4962   9.4647   0.9787   10.632   1.0065   30.575   1.6006   32.418   1.5524 -1.843193 2.229755 
1 1 1   17    7   -8 o   47.473   1.2481   22.364   0.8195   27.048   1.9519   18.974   1.4125   51.626   1.8904   43.320   1.6303 8.305653 2.496274 
1 1 1   17    7   -7 o   35.055   1.2099   12.347   0.5959   14.075   1.3068   10.899   1.0955   37.283   1.7526   32.828   1.6686 4.454926 2.419832 
1 1 1   17    7   -6 o   47.469   1.3792   22.868   0.9258   23.056   1.8685   22.683   1.8351   47.659   1.9603   47.279   1.9407 0.3796959 2.758450 
1 1 1   17    7   -5 o   32.116   1.2007   10.218   0.5305   11.939   1.2790   8.9976   0.9064   34.352   1.8616   29.879   1.5168 4.472233 2.401345 
1 1 1   17    7   -4 o   26.751   1.1155   7.1850   0.4196   6.0670   0.7897   8.4526   0.8953   24.535   1.6093   28.968   1.5453 -4.433552 2.231094 
1 1 1   17    7   -3 o   44.544   1.3192   19.999   0.8293   18.824   1.5793   21.298   1.7461   43.178   1.8288   45.911   1.9017 -2.732689 2.638348 
1 1 1   17    7   -2 o   67.077   1.8128   45.367   1.6996   51.400   3.8426   40.584   3.0474   70.965   2.7074   63.190   2.4113 7.774754 3.625510 
1 1 1   17    7   -1 o   51.355   1.4432   26.661   1.0475   25.508   2.0409   27.877   2.1521   50.218   2.0320   52.493   2.0499 -2.274857 2.886362 
1 1 1   17    7    0 o   37.467   1.1882   13.953   0.6216   11.823   1.1066   16.683   1.4180   34.260   1.6150   40.674   1.7432 -6.413338 2.376344 
1 1 1   17    7    1 o   30.690   1.1223   9.3872   0.4825   11.016   1.0788   8.0689   0.8731   33.068   1.6312   28.312   1.5418 4.756136 2.244564 
1 1 1   17    7    2 o   43.048   1.3627   18.763   0.8263   19.608   1.6015   17.862   1.7072   44.076   1.8168   42.020   2.0314 2.056713 2.725335 
1 1 1   17    7    3 o   15.533   1.2076   2.4203   0.2639   2.6692   0.5728   2.2077   0.4894   16.265   1.7607   14.800   1.6533 1.465164 2.415260 
1 1 1   17    7    4 o   47.527   1.4582   22.501   0.9559   20.014   1.6460   25.947   2.2800   44.505   1.8493   50.548   2.2553 -6.042736 2.916489 
1 1 1   17    7    5 o   43.161   1.2627   18.725   0.7665   16.977   1.4180   20.781   1.6683   40.996   1.7295   45.326   1.8403 -4.330364 2.525429 
1 1 1   17    7    6 o   24.970   1.0620   6.2595   0.3733   6.9345   0.8063   5.6777   0.6951   26.212   1.5381   23.728   1.4647 2.483759 2.123955 
1 1 1   17    7    7 o   11.602   1.6405   1.4093   0.2639   1.7851   0.5450   1.0566   0.5116   13.246   2.0570   9.9583   2.5560 3.288116 3.280968 
1 1 1   17    7    8 f   10.266   2.0592   1.1056   0.3134   0.8508   0.5783   1.4069   0.6840   9.0919   2.8577   11.441   2.9655 -2.348780 4.118343 
1 1 1   17    7    9 o   35.293   1.3043   12.894   0.6280   14.514   1.1455   10.927   1.3902   37.887   1.5118   32.698   2.1258 5.188557 2.608590 
1 1 1   17    7   10 o   29.690   1.0453   8.7696   0.4316   6.8288   0.7618   11.305   0.9954   25.971   1.4667   33.410   1.4897 -7.438780 2.090571 
1 1 1   17    7   11 o   21.741   1.1375   4.7485   0.3466   4.1151   0.6284   5.5276   0.7730   20.149   1.5594   23.332   1.6564 -3.183226 2.274946 
1 1 1   17    7   12 o   19.010   1.6159   3.7164   0.4297   3.5757   0.7841   3.8871   0.9509   18.659   2.1011   19.362   2.4557 -0.7026176 3.231842 
1 1 1   17    7   13 o   35.420   1.4247   12.926   0.7111   13.435   1.3791   12.384   1.4681   36.193   1.9052   34.646   2.1187 1.546768 2.849303 
1 1 1   17    7   14 o   11.031   2.3169   1.2823   0.3804   0.8063   0.6339   1.9964   0.9509   8.8506   3.0017   13.212   3.5302 -4.361129 4.633866 
1 1 1   17    7   15 o   12.572   2.7375   1.7868   0.5437   2.1854   0.8119   0.9787   1.6460   13.994   2.9886   11.151   4.5875 2.843079 5.475079 
1 1 1   17    7   16 o   9.2677   2.6847   0.6556   0.4416   0.6284   0.5950   0.7340   1.7128   7.9919   2.8910   10.544   4.5246 -2.551708 5.369376 
1 1 1   17    8  -14 o   38.993   1.6970   16.245   0.9281   13.596   1.8129   19.024   1.9018   35.573   2.5481   42.412   2.2421 -6.838169 3.394063 
1 1 1   17    8  -13 o   46.798   1.9684   23.323   1.2564   22.516   2.1632   24.440   2.9973   46.300   2.3360   47.296   3.1687 -0.9952965 3.936741 
1 1 1   17    8  -12 o   12.066   2.7554   1.6405   0.5243   1.8852   1.2234   1.4570   0.9176   12.751   4.1699   11.381   3.6029 1.370374 5.510796 
1 1 1   17    8  -11 o   13.793   2.2696   2.0983   0.4309   2.3245   0.9565   1.9130   0.7841   14.416   3.3737   13.169   3.0369 1.246713 4.539241 
1 1 1   17    8  -10 o   30.593   1.2410   9.5485   0.5366   9.0587   1.0621   10.049   1.0844   29.790   1.7827   31.396   1.7270 -1.605034 2.482005 
1 1 1   17    8   -9 o   24.876   1.4596   6.3408   0.5119   6.3116   0.9787   6.3728   1.0733   24.843   1.9698   24.909   2.1543 -0.6605148E-01 2.919118 
1 1 1   17    8   -8 o   36.891   1.2552   13.848   0.6546   13.913   1.3346   13.786   1.2846   36.965   1.8052   36.817   1.7445 0.1485176 2.510432 
1 1 1   17    8   -7 o   10.580   2.1545   1.2067   0.3387   1.3235   0.5839   1.0455   0.8063   11.066   2.6659   10.094   3.3853 0.9724550 4.308975 
1 1 1   17    8   -6 o   38.177   1.1124   14.772   0.6005   14.681   1.1900   14.864   1.2123   38.062   1.5633   38.293   1.5829 -0.2307625 2.224749 
1 1 1   17    8   -5 o   31.685   1.0442   10.154   0.4669   9.7872   0.9565   10.505   0.9120   31.111   1.5372   32.258   1.4136 -1.147581 2.088355 
1 1 1   17    8   -4 o   31.652   1.0306   9.9256   0.4529   12.012   1.0621   8.3747   0.7897   34.482   1.5401   28.823   1.3698 5.659060 2.061184 
1 1 1   17    8   -3 o   57.041   1.3912   32.856   1.1139   36.079   2.4524   30.174   2.0409   59.546   2.0592   54.537   1.8711 5.009052 2.782322 
1 1 1   17    8   -2 f   21.853   1.1202   4.7082   0.3387   6.0725   0.8063   3.7203   0.5839   24.508   1.6451   19.198   1.5208 5.309950 2.240304 
1 1 1   17    8   -1 o   11.498   1.9577   1.3792   0.2943   1.5404   0.7952   1.2846   0.4671   11.954   3.2438   11.043   2.1929 0.9109163 3.915483 
1 1 1   17    8    0 o   7.5932   1.9672   0.4870   0.2766   0.5172   0.5450   0.4560   0.5617   7.6788   2.7678   7.5076   2.7961 0.1712174 3.934361 
1 1 1   17    8    1 o   6.2001   1.7570   0.1098   0.2189   0.5728   0.6173  -0.1446   0.3392   8.1098   2.9435   4.2905   1.9195 3.819232 3.514045 
1 1 1   17    8    2 o   38.560   1.1117   14.497   0.5852   18.985   1.4681   11.522   0.9732   43.319   1.6945   33.802   1.4395 9.516911 2.223414 
1 1 1   17    8    3 o   36.091   1.1018   13.056   0.5573   11.861   1.0121   14.520   1.2401   34.286   1.4759   37.895   1.6362 -3.608974 2.203528 
1 1 1   17    8    4 o   37.374   1.1578   14.057   0.6069   17.055   1.3124   11.478   1.1289   41.073   1.5976   33.675   1.6761 7.397247 2.315538 
1 1 1   17    8    5 o   47.597   1.3108   23.036   0.8807   23.411   1.7128   22.639   1.8129   48.025   1.7832   47.169   1.9217 0.8559380 2.621578 
1 1 1   17    8    6 o   17.908   1.1256   3.2426   0.2835   3.3977   0.6117   3.1086   0.5283   18.294   1.6719   17.522   1.5075 0.7710419 2.251156 
1 1 1   17    8    7 o   36.838   1.0737   13.618   0.5545   11.750   1.0065   15.910   1.2345   34.065   1.4774   39.611   1.5583 -5.545776 2.147325 
1 1 1   17    8    8 o   37.548   1.1570   14.286   0.6130   13.702   1.1678   14.931   1.2901   36.758   1.5885   38.339   1.6826 -1.580540 2.313935 
1 1 1   17    8    9 o   21.905   1.1848   4.8640   0.3653   5.1105   0.7841   4.6489   0.6840   22.407   1.7496   21.402   1.5979 1.004602 2.369525 
1 1 1   17    8   10 o   24.059   1.1353   5.8348   0.3831   4.9047   0.7007   6.9567   0.8453   21.965   1.5950   26.154   1.6159 -4.188635 2.270513 
1 1 1   17    8   11 f   15.667   1.8969   2.6506   0.3671   2.7471   0.5895   2.4913   0.9732   16.388   1.7985   14.945   3.3405 1.442101 3.793863 
1 1 1   17    8   12 o   35.955   1.3725   13.322   0.6794   13.118   1.1956   13.591   1.5737   35.785   1.6705   36.124   2.1782 -0.3391113 2.745048 
1 1 1   17    8   13 o   24.131   1.7756   6.2945   0.5237   6.6564   0.8230   5.6610   1.4403   25.496   1.6140   22.766   3.1633 2.729990 3.551261 
1 1 1   17    8   14 o   12.716   2.9763   1.8585   0.5524   1.7906   0.7785   2.0242   1.9018   12.471   3.1249   12.961   5.0665 -0.4901199 5.952682 
1 1 1   17    9  -12 o   18.124   2.0429   3.6093   0.4999   2.5302   0.9009   4.9548   1.1233   14.846   3.1316   21.401   2.6244 -6.555042 4.085874 
1 1 1   17    9  -11 o   29.281   1.5112   8.9274   0.6238   9.2144   1.3179   8.6695   1.1845   29.679   2.2203   28.882   2.0505 0.7973576 3.022323 
1 1 1   17    9  -10 o   8.7327   2.5079   0.4882   0.4433   1.0733   1.2234   0.1557   0.6951   10.528   4.0742   6.9373   2.9257 3.590985 5.015878 
1 1 1   17    9   -9 o   46.273   1.5789   22.252   1.0329   21.460   2.0520   23.056   2.0798   45.423   2.2587   47.123   2.2067 -1.700138 3.157787 
1 1 1   17    9   -8 o   14.108   1.9683   2.1642   0.3834   1.4514   0.7452   2.9195   0.7897   11.457   3.1540   16.760   2.3558 -5.303389 3.936658 
1 1 1   17    9   -7 o   29.852   1.1780   9.0861   0.4962   8.2746   0.9787   9.9207   1.0065   28.481   1.7182   31.222   1.6119 -2.741282 2.355901 
1 1 1   17    9   -6 o   28.185   1.3864   7.8837   0.5362   5.6221   0.9120   11.111   1.3013   23.436   1.9457   32.934   1.9755 -9.498356 2.772844 
1 1 1   17    9   -5 o   32.694   1.1684   10.783   0.5354   11.906   1.1900   9.8651   0.9732   34.202   1.7397   31.187   1.5602 3.015766 2.336848 
1 1 1   17    9   -4 o   11.959   2.1165   1.4567   0.3337   2.1632   0.9231   1.0566   0.5227   14.009   3.3376   9.9091   2.6036 4.100216 4.232990 
1 1 1   17    9   -3 o   18.519   1.4904   3.1709   0.3545   5.8390   1.0343   1.7795   0.5394   23.852   2.1682   13.186   2.0453 10.66589 2.980700 
1 1 1   17    9   -2 o   13.590   1.8837   1.8374   0.3417   2.8694   0.9009   1.2067   0.5505   16.601   2.7133   10.580   2.6137 6.020856 3.767414 
1 1 1   17    9   -1 o   11.474   1.9044   1.4608   0.3231   0.6784   0.7507   2.0520   0.5672   8.7814   3.2402   14.166   2.0020 -5.384557 3.808791 
1 1 1   17    9    0 o   7.3953   1.9649   0.3614   0.2981  -0.0779   0.6840   0.7007   0.5283   6.4605   2.8168   8.3300   2.7402 -1.869570 3.929755 
1 1 1   17    9    1 o   41.022   1.2170   17.082   0.7049   17.978   1.4736   16.260   1.3513   42.039   1.7527   40.004   1.6890 2.035168 2.434029 
1 1 1   17    9    2 o   41.948   1.1808   17.891   0.6988   18.490   1.3624   17.261   1.4347   42.697   1.5955   41.198   1.7412 1.498611 2.361648 
1 1 1   17    9    3 o   38.843   1.6013   15.737   0.8354   16.844   1.4514   14.236   1.9686   40.681   1.7839   37.005   2.6599 3.675808 3.202680 
1 1 1   17    9    4 o   45.955   1.3306   21.317   0.8536   24.118   1.9408   19.118   1.5237   48.563   1.9982   43.346   1.7576 5.216366 2.661176 
1 1 1   17    9    5 o   18.575   1.1868   3.4455   0.3061   4.1373   0.7174   2.9306   0.5338   20.154   1.7797   16.996   1.5705 3.157476 2.373555 
1 1 1   17    9    6 o   19.081   1.1632   3.6806   0.3122   4.1429   0.6784   3.2865   0.5783   20.177   1.6812   17.984   1.6079 2.192686 2.326331 
1 1 1   17    9    7 o   44.946   1.2888   20.522   0.8139   18.440   1.4959   23.006   1.7851   42.497   1.7600   47.396   1.8831 -4.899426 2.577559 
1 1 1   17    9    8 o   17.581   1.2140   3.1567   0.3016   3.0919   0.6117   3.2198   0.5950   17.394   1.7584   17.768   1.6744 -0.3738918 2.428053 
1 1 1   17    9    9 o   24.871   1.2084   6.3378   0.4148   4.4543   0.7730   8.5193   0.8953   20.825   1.8558   28.917   1.5481 -8.091599 2.416739 
1 1 1   17    9   10 o   22.311   2.1060   5.3184   0.5866   5.0438   0.9064   5.8223   1.6627   21.990   2.0610   22.632   3.6734 -0.6419239 4.212036 
1 1 1   17    9   11 o   36.046   1.6383   13.012   0.7656   11.033   1.1900   16.583   2.1465   32.714   1.8189   39.378   2.7255 -6.664017 3.276697 
1 1 1   17    9   12 o   39.408   1.5724   16.655   0.8566   19.447   1.6516   13.646   1.7795   43.170   1.9129   35.646   2.4961 7.524258 3.144755 
1 1 1   17   10  -10 o   27.838   1.9137   8.4693   0.7499   7.3404   1.4514   9.6760   1.5515   25.826   2.8099   29.850   2.5989 -4.023157 3.827484 
1 1 1   17   10   -9 o   30.277   1.6197   9.3759   0.6695   6.5452   1.1233   13.552   1.6572   24.851   2.2601   35.704   2.3207 -10.85295 3.239412 
1 1 1   17   10   -8 o   10.172   2.5203   1.1001   0.4485   0.9954   0.8675   1.2123   0.9287   9.8014   3.4962   10.543   3.6311 -0.7412424 5.040679 
1 1 1   17   10   -7 f   26.850   1.3887   7.3816   0.5199   8.4526   1.1900   6.5508   0.9231   28.498   2.0879   25.202   1.8314 3.295881 2.777336 
1 1 1   17   10   -6 o   9.2184   2.5232   0.5757   0.4867   1.4736   1.1177  -0.1168   0.8619   11.424   3.9789   7.0124   3.1038 4.411950 5.046318 
1 1 1   17   10   -5 o   8.7403   2.3257   0.6631   0.3755   0.5227   1.0176   0.7452   0.5950   8.9380   3.6303   8.5425   2.9081 0.3955126 4.651437 
1 1 1   17   10   -4 o   31.772   1.3471   10.327   0.6024   8.9030   1.1344   11.939   1.2846   29.436   1.9269   34.108   1.8831 -4.672361 2.694267 
1 1 1   17   10   -3 o   29.355   1.2694   8.7786   0.5229   9.3257   1.1455   8.3191   0.9620   30.153   1.8995   28.556   1.6845 1.597206 2.538848 
1 1 1   17   10   -2 o   23.262   2.7876   5.7234   0.6152   6.8955   2.4357   5.3274   0.8230   23.704   5.2755   22.820   1.8033 0.8840961 5.575203 
1 1 1   17   10   -1 o   33.975   1.4690   11.191   0.6302   14.736   1.8685   9.3868   0.9509   37.574   2.4864   30.375   1.5653 7.198366 2.938079 
1 1 1   17   10    0 o   18.095   1.8478   3.7017   0.3964   2.6470   1.0010   4.3931   0.6562   15.412   3.3413   20.777   1.5791 -5.364760 3.695680 
1 1 1   17   10    1 o   26.295   1.3728   7.1149   0.5084   6.7065   1.0455   7.5017   0.9898   25.520   2.0483   27.070   1.8283 -1.550213 2.745554 
1 1 1   17   10    2 o   43.705   1.2978   19.556   0.8021   19.324   1.5904   19.791   1.6182   43.446   1.8303   43.963   1.8405 -0.5163155 2.595641 
1 1 1   17   10    3 o   19.190   1.4481   3.9015   0.3740   5.2606   0.7507   2.5525   0.7452   22.716   1.6524   15.664   2.3786 7.052237 2.896192 
1 1 1   17   10    4 o   15.614   1.7455   2.8001   0.3326   1.6850   0.7730   3.6424   0.5839   12.310   3.1313   18.919   1.5431 -6.609265 3.490929 
1 1 1   17   10    5 o   53.563   1.6919   30.129   1.2777   30.947   2.4746   29.256   2.6414   54.437   2.2729   52.688   2.5067 1.748848 3.383709 
1 1 1   17   10    6 o   21.434   1.2762   4.8022   0.3722   4.3486   0.8508   5.1550   0.6617   20.409   2.0844   22.459   1.4732 -2.049938 2.552499 
1 1 1   17   10    7 o   37.600   1.5596   14.249   0.7938   11.633   1.3013   18.340   2.0353   33.522   1.9409   41.678   2.4417 -8.156242 3.119102 
1 1 1   17   10    8 f   31.105   2.1096   0.0000   0.0000  ?   ?    10.093   1.3124  ?   ?    31.105   2.1096      ?      ? 
1 1 1   17   10    9 o   20.016   1.7749   4.4038   0.4795   3.4478   1.0399   5.2217   0.8897   17.695   2.9384   22.338   1.9916 -4.643253 3.549762 
1 1 1   17   10   10 o   23.486   2.5778   6.5229   0.8106   6.9623   1.4848   5.9947   1.7851   25.021   2.9670   21.951   4.2164 3.070463 5.155698 
1 1 1   17   11   -6 o   9.8369   3.8219   0.0000   0.0000  ?   ?    0.9620   1.0788  ?   ?    9.8369   3.8219      ?      ? 
1 1 1   17   11   -5 o   23.631   2.3885   0.0000   0.0000  ?   ?    5.9724   1.1289  ?   ?    23.631   2.3885      ?      ? 
1 1 1   17   11   -4 o   21.275   2.4868   5.2746   0.6295   4.9492   1.7294   5.4608   0.9898   19.800   4.4725   22.750   2.1755 -2.949570 4.973511 
1 1 1   17   11   -3 o   24.037   1.7996   5.8618   0.5237   7.3349   1.6238   5.1605   0.7730   25.720   3.1567   22.355   1.7289 3.364838 3.599118 
1 1 1   17   11   -2 o   10.737   2.6927   1.1808   0.5449   0.5005   1.2568   1.7016   0.9620   9.3958   3.9469   12.079   3.6639 -2.683138 5.385351 
1 1 1   17   11   -1 f   13.834   2.4361   2.3094   0.5040   0.9342   1.4292   3.0585   0.7785   10.610   4.3048   17.057   2.2821 -6.446847 4.872285 
1 1 1   17   11    0 o   6.4374   2.9706   0.0000   0.0000  ?   ?   -0.5450   0.8953  ?   ?    6.4374   2.9706      ?      ? 
1 1 1   17   11    1 o   10.030   2.3938   1.0845   0.3983   1.2234   0.8953   0.9732   0.7174   10.540   3.5672   9.5204   3.1931 1.019276 4.787560 
1 1 1   17   11    2 o   18.492   2.0926   3.6430   0.4194   4.1206   1.3902   3.4366   0.6006   18.696   3.8497   18.288   1.6420 0.4087963 4.185242 
1 1 1   17   11    3 o   6.4369   2.5120   0.0000   0.0000  ?   ?    0.3059   0.4671  ?   ?    6.4369   2.5120      ?      ? 
1 1 1   17   11    4 o   7.5695   2.3548   0.1407   0.3383  -0.7229   1.6961   0.3559   0.4226   8.6891   4.0398   6.4499   2.4209 2.239181 4.709649 
1 1 1   17   11    5 o   7.5720   2.1864   0.3743   0.3274   0.5950   0.9676   0.2614   0.4949   8.7732   3.5492   6.3708   2.5544 2.402377 4.372856 
1 1 1   17   11    6 o   13.504   2.0795   0.0000   0.0000  ?   ?    1.9241   0.5617  ?   ?    13.504   2.0795      ?      ? 
1 1 1   18    0  -22 o   7.3883   4.8360   0.3225   1.7072   0.3225   1.7072   0.3225   1.7072   7.3883   4.8360   7.3883   4.8360 -0.000000 0.000000 
1 1 1   18    0  -21 o   6.9096   4.7550  -0.7229   2.0409  -0.7229   2.0409  -0.7229   2.0409   6.9096   4.7550   6.9096   4.7550 -0.000000 0.000000 
1 1 1   18    0  -20 o   5.5837   3.7286  -0.1779   1.0955  -0.1779   1.0955  -0.1779   1.0955   5.5837   3.7286   5.5837   3.7286 -0.000000 0.000000 
1 1 1   18    0  -19 o   6.4667   4.1520   0.2113   1.1789   0.2113   1.1789   0.2113   1.1789   6.4667   4.1520   6.4667   4.1520 -0.000000 0.000000 
1 1 1   18    0  -18 o   9.7693   4.2421   1.4180   0.8508   1.4180   0.8508   1.4180   0.8508   9.7693   4.2421   9.7693   4.2421 -0.000000 0.000000 
1 1 1   18    0  -17 o   22.328   1.6878   5.0994   0.7452   5.0994   0.7452   5.0994   0.7452   22.328   1.6878   22.328   1.6878 -0.000000 0.000000 
1 1 1   18    0  -16 o   50.984   2.1626   26.359   2.1966   26.359   2.1966   26.359   2.1966   50.984   2.1626   50.984   2.1626 -0.000000 0.000000 
1 1 1   18    0  -15 o   65.358   2.3893   43.225   3.1141   43.225   3.1141   43.225   3.1141   65.358   2.3893   65.358   2.3893 -0.000000 0.000000 
1 1 1   18    0  -14 o   20.629   1.6795   4.3542   0.6840   4.3542   0.6840   4.3542   0.6840   20.629   1.6795   20.629   1.6795 -0.000000 0.000000 
1 1 1   18    0  -13 o   8.6405   3.5400   1.0566   0.6006   1.0566   0.6006   1.0566   0.6006   8.6405   3.5400   8.6405   3.5400 -0.000000 0.000000 
1 1 1   18    0  -12 o  160.266   5.5541  265.439   17.756  265.439   17.756  265.439   17.756  160.266   5.5541  160.266   5.5541 -0.000000 0.000000 
1 1 1   18    0  -11 o   21.637   1.8107   4.7935   0.7730   4.7935   0.7730   4.7935   0.7730   21.637   1.8107   21.637   1.8107 -0.000000 0.000000 
1 1 1   18    0  -10 f   38.519   1.7254   14.964   1.3235   14.964   1.3235   14.964   1.3235   38.519   1.7254   38.519   1.7254 -0.000000 0.000000 
1 1 1   18    0   -9 o   30.552   1.5279   9.4202   0.9287   9.4202   0.9287   9.4202   0.9287   30.552   1.5279   30.552   1.5279 -0.000000 0.000000 
1 1 1   18    0   -8 o   78.708   3.2015   62.644   5.0215   62.644   5.0215   62.644   5.0215   78.708   3.2015   78.708   3.2015 -0.000000 0.000000 
1 1 1   18    0   -7 o   84.098   3.7655   71.714   6.3061   71.714   6.3061   71.714   6.3061   84.098   3.7655   84.098   3.7655 -0.000000 0.000000 
1 1 1   18    0   -6 o   58.344   2.6423   34.378   3.0696   34.378   3.0696   34.378   3.0696   58.344   2.6423   58.344   2.6423 -0.000000 0.000000 
1 1 1   18    0   -5 o   35.809   2.0642   12.979   1.4681   12.979   1.4681   12.979   1.4681   35.809   2.0642   35.809   2.0642 -0.000000 0.000000 
1 1 1   18    0   -4 o   58.931   3.1519   35.201   3.6925   35.201   3.6925   35.201   3.6925   58.931   3.1519   58.931   3.1519 -0.000000 0.000000 
1 1 1   18    0   -3 o   45.246   2.5425   20.726   2.2855   20.726   2.2855   20.726   2.2855   45.246   2.5425   45.246   2.5425 -0.000000 0.000000 
1 1 1   18    0   -2 o   31.259   2.0186   9.9096   1.2512   9.9096   1.2512   9.9096   1.2512   31.259   2.0186   31.259   2.0186 -0.000000 0.000000 
1 1 1   18    0   -1 o   9.9925   3.3234   1.2846   0.5895   1.2846   0.5895   1.2846   0.5895   9.9925   3.3234   9.9925   3.3234 -0.000000 0.000000 
1 1 1   18    0    0 o   31.400   2.0274   9.9985   1.2623   9.9985   1.2623   9.9985   1.2623   31.400   2.0274   31.400   2.0274 -0.000000 0.000000 
1 1 1   18    0    1 o   53.128   2.5243   28.489   2.6692   28.489   2.6692   28.489   2.6692   53.128   2.5243   53.128   2.5243 -0.000000 0.000000 
1 1 1   18    0    2 o   78.406   3.3323   62.093   5.2050   62.093   5.2050   62.093   5.2050   78.406   3.3323   78.406   3.3323 -0.000000 0.000000 
1 1 1   18    0    3 o   87.520   3.6995   77.486   6.4507   77.486   6.4507   77.486   6.4507   87.520   3.6995   87.520   3.6995 -0.000000 0.000000 
1 1 1   18    0    4 o   30.837   1.5502   9.5926   0.9509   9.5926   0.9509   9.5926   0.9509   30.837   1.5502   30.837   1.5502 -0.000000 0.000000 
1 1 1   18    0    5 f  100.962   4.0598  103.333   8.1690  103.333   8.1690  103.333   8.1690  100.962   4.0598  100.962   4.0598 -0.000000 0.000000 
1 1 1   18    0    6 o   88.641   3.5633   79.493   6.2950   79.493   6.2950   79.493   6.2950   88.641   3.5633   88.641   3.5633 -0.000000 0.000000 
1 1 1   18    0    7 o   39.141   1.7407   15.437   1.3569   15.437   1.3569   15.437   1.3569   39.141   1.7407   39.141   1.7407 -0.000000 0.000000 
1 1 1   18    0    8 o   66.301   2.9736   44.460   3.9260   44.460   3.9260   44.460   3.9260   66.301   2.9736   66.301   2.9736 -0.000000 0.000000 
1 1 1   18    0    9 f   18.659   1.3708   3.5423   0.5060   3.5423   0.5060   3.5423   0.5060   18.659   1.3708   18.659   1.3708 -0.000000 0.000000 
1 1 1   18    0   10 o   15.625   1.4468   2.5080   0.4449   2.5080   0.4449   2.5080   0.4449   15.625   1.4468   15.625   1.4468 -0.000000 0.000000 
1 1 1   18    0   11 o   7.1159   2.3061   0.6451   0.2892   0.6451   0.2892   0.6451   0.2892   7.1159   2.3061   7.1159   2.3061 -0.000000 0.000000 
1 1 1   18    0   12 o   53.361   2.1228   28.733   2.2577   28.733   2.2577   28.733   2.2577   53.361   2.1228   53.361   2.1228 -0.000000 0.000000 
1 1 1   18    0   13 o   10.589   2.9191   1.3569   0.5338   1.3569   0.5338   1.3569   0.5338   10.589   2.9191   10.589   2.9191 -0.000000 0.000000 
1 1 1   18    0   14 o  113.349   4.2320  131.849   9.5648  131.849   9.5648  131.849   9.5648  113.349   4.2320  113.349   4.2320 -0.000000 0.000000 
1 1 1   18    0   15 o   45.431   1.8859   20.848   1.7072   20.848   1.7072   20.848   1.7072   45.431   1.8859   45.431   1.8859 -0.000000 0.000000 
1 1 1   18    0   16 o   4.9447   3.3570  -0.3837   0.9565  -0.3837   0.9565  -0.3837   0.9565   4.9447   3.3570   4.9447   3.3570 -0.000000 0.000000 
1 1 1   18    0   17 o   42.216   1.8518   18.051   1.5571   18.051   1.5571   18.051   1.5571   42.216   1.8518   42.216   1.8518 -0.000000 0.000000 
1 1 1   18    0   18 o   5.5006   3.5084   0.1613   0.8286   0.1613   0.8286   0.1613   0.8286   5.5006   3.5084   5.5006   3.5084 -0.000000 0.000000 
1 1 1   18    0   19 o   39.962   1.8735   16.238   1.4903   16.238   1.4903   16.238   1.4903   39.962   1.8735   39.962   1.8735 -0.000000 0.000000 
1 1 1   18    0   20 o   26.804   1.8007   7.3627   0.9565   7.3627   0.9565   7.3627   0.9565   26.804   1.8007   26.804   1.8007 -0.000000 0.000000 
1 1 1   18    0   21 o   23.977   2.4707   6.0948   1.1622   6.0948   1.1622   6.0948   1.1622   23.977   2.4707   23.977   2.4707 -0.000000 0.000000 
1 1 1   18    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1  -21 o   11.835   4.2094   1.6405   1.2568   1.6405   1.2568  ?   ?    11.835   4.2094  ?   ?       ?      ? 
1 1 1   18    1  -20 o   10.766   2.8763   1.0218   0.6263   2.0353   1.3735   0.1724   1.1511   13.012   4.4184   8.5200   3.6837 4.492139 5.752533 
1 1 1   18    1  -19 o   11.385   2.9436   1.2958   0.6185   1.1678   1.3680   1.4014   1.1289   11.267   4.3202   11.503   3.9994 -0.2359772 5.887218 
1 1 1   18    1  -18 o   5.8708   1.7922  -0.0432   0.2739   0.0834   0.5116  -0.1891   0.5895   6.0137   2.5218   5.7278   2.5472 0.2859020 3.584422 
1 1 1   18    1  -17 o   18.794   1.3723   3.7042   0.3489   2.4802   0.6951   4.9381   0.7007   15.526   2.2385   22.062   1.5879 -6.536040 2.744536 
1 1 1   18    1  -16 o   43.388   1.1490   18.853   0.6988   21.804   1.5571   16.449   1.2679   46.425   1.6770   40.351   1.5711 6.073532 2.297919 
1 1 1   18    1  -15 o   41.012   1.2415   17.007   0.7196   16.583   1.4014   17.456   1.4792   40.493   1.7304   41.532   1.7808 -1.038540 2.483026 
1 1 1   18    1  -14 o   70.439   1.7878   50.505   1.7805   50.154   3.5089   50.866   3.6146   70.205   2.4991   70.673   2.5573 -0.4676819 3.575601 
1 1 1   18    1  -13 o   41.163   1.2394   17.021   0.7175   16.182   1.3346   17.995   1.5515   40.086   1.6647   42.240   1.8365 -2.153736 2.478709 
1 1 1   18    1  -12 o   23.108   1.2075   5.2125   0.3641   2.6192   0.6061   9.1143   0.9120   16.112   1.8810   30.103   1.5148 -13.99084 2.415085 
1 1 1   18    1  -11 o   63.008   1.5843   39.551   1.3900   46.117   3.2087   34.533   2.4524   67.516   2.3762   58.500   2.0960 9.016361 3.168555 
1 1 1   18    1  -10 o   13.538   1.3864   1.8428   0.2649   1.7183   0.5060   1.9797   0.5561   13.060   1.9373   14.016   1.9838 -0.9556198 2.772845 
1 1 1   18    1   -9 o   31.564   1.0247   10.001   0.4574   10.176   0.9176   9.8261   0.9120   31.841   1.4408   31.287   1.4575 0.5542374 2.049439 
1 1 1   18    1   -8 o   17.295   1.1578   3.0428   0.2765   3.9093   0.5672   2.2188   0.5394   19.737   1.4369   14.854   1.8158 4.883394 2.315537 
1 1 1   18    1   -7 o   57.573   1.9245   33.242   1.5398   31.113   2.7304   35.996   3.5312   55.533   2.4584   59.613   2.9617 -4.080227 3.849076 
1 1 1   18    1   -6 o  111.420   3.9299  127.323   5.9030  138.956   14.698  119.515   9.8651  114.938   6.3937  107.902   4.5713 7.035126 7.859775 
1 1 1   18    1   -5 o   10.574   2.1194   1.1567   0.3321   1.0288   0.6506   1.2901   0.6784   10.038   3.0067   11.111   2.9878 -1.072768 4.238772 
1 1 1   18    1   -4 o   38.093   1.4440   14.426   0.7608   13.368   1.3291   15.843   1.7795   36.495   1.8209   39.691   2.2417 -3.196194 2.888062 
1 1 1   18    1   -3 o   93.558   3.0890   89.030   4.0716  100.625   8.6806   78.787   7.6685   99.272   4.3721   87.845   4.3648 11.42705 6.177944 
1 1 1   18    1   -2 o   38.027   1.3977   14.300   0.7406   18.162   1.6905   11.289   1.3179   42.525   1.9877   33.528   1.9654 8.997269 2.795302 
1 1 1   18    1   -1 o   25.011   1.1834   5.6361   0.3788   3.6980   0.5672   9.5314   1.1400   19.207   1.4765   30.816   1.8497 -11.60818 2.366763 
1 1 1   18    1    0 o   69.559   2.2988   48.926   2.2577   53.296   4.6322   44.771   4.4042   72.602   3.1901   66.515   3.3107 6.087486 4.597599 
1 1 1   18    1    1 o   54.827   1.7612   30.189   1.3564   35.924   2.8806   25.085   2.5636   59.747   2.4106   49.906   2.5684 9.841194 3.522466 
1 1 1   18    1    2 o   24.156   1.1340   5.9342   0.3758   6.5230   0.6840   5.2161   0.8341   25.515   1.3404   22.797   1.8295 2.717800 2.267938 
1 1 1   18    1    3 o   41.092   1.3334   16.892   0.7684   16.177   1.4125   17.745   1.6850   40.152   1.7589   42.032   2.0044 -1.879852 2.666710 
1 1 1   18    1    4 o   70.472   2.2187   49.783   2.1903   44.693   3.9649   56.065   4.8936   66.520   2.9803   74.423   3.2877 -7.903580 4.437443 
1 1 1   18    1    5 o   63.167   1.8318   39.844   1.6195   35.679   2.9195   45.032   3.6368   59.521   2.4525   66.814   2.7216 -7.293709 3.663587 
1 1 1   18    1    6 o   45.516   1.3062   20.587   0.8319   18.079   1.4959   23.728   1.8740   42.435   1.7625   48.597   1.9281 -6.162052 2.612320 
1 1 1   18    1    7 o   70.643   1.9293   50.099   1.9117   55.465   4.2319   45.677   3.4867   74.031   2.8581   67.254   2.5922 6.777695 3.858560 
1 1 1   18    1    8 o   26.501   0.9838   6.7656   0.3554   5.0215   0.5895   9.4146   0.8953   22.375   1.3172   30.627   1.4616 -8.251707 1.967581 
1 1 1   18    1    9 f   43.185   1.2193   18.754   0.7436   20.275   1.5126   17.283   1.4625   44.913   1.6839   41.457   1.7639 3.456120 2.438600 
1 1 1   18    1   10 o   41.117   1.1300   16.731   0.6477   14.114   1.1455   20.136   1.4903   37.482   1.5281   44.751   1.6651 -7.269241 2.260049 
1 1 1   18    1   11 o   85.360   2.2067   73.814   2.6262   69.117   4.7045   79.749   5.9446   82.445   2.8531   88.274   3.3672 -5.828163 4.413394 
1 1 1   18    1   12 f   17.904   1.0666   3.0746   0.2575   2.3745   0.4171   4.2041   0.6729   15.374   1.3564   20.434   1.6464 -5.060301 2.133218 
1 1 1   18    1   13 o   33.292   1.2566   10.923   0.5753   9.3757   0.9787   13.129   1.3958   30.520   1.6034   36.063   1.9352 -5.542967 2.513143 
1 1 1   18    1   14 f   39.181   1.1797   15.123   0.6399   20.047   1.5070   11.489   1.1122   44.595   1.6897   33.767   1.6469 10.82862 2.359471 
1 1 1   18    1   15 o   13.476   1.8194   1.9244   0.3284   2.1020   0.5839   1.6961   0.7507   14.387   2.0293   12.565   3.0203 1.822201 3.638709 
1 1 1   18    1   16 o   28.870   1.1736   8.5087   0.4726   9.9485   0.9342   7.0346   0.9565   31.397   1.4878   26.343   1.8154 5.054142 2.347166 
1 1 1   18    1   17 o   34.266   1.2737   11.941   0.6162   11.066   1.1845   12.890   1.2846   32.961   1.7968   35.571   1.8057 -2.609627 2.547308 
1 1 1   18    1   18 o   11.007   2.3051   1.3110   0.3850   1.4403   0.7785   1.1845   0.7618   11.484   3.2458   10.530   3.2740 0.9537106 4.610263 
1 1 1   18    1   19 o   16.177   2.4206   2.6340   0.4930   4.5766   1.4570   1.6405   0.7452   20.173   3.7514   12.181   3.0601 7.991738 4.841213 
1 1 1   18    1   20 o   16.815   2.2459   3.2481   0.5114   4.2708   1.0010   2.1799   1.0455   20.043   2.4970   13.586   3.7339 6.456602 4.491862 
1 1 1   18    1   21 o   7.8625   2.4299   0.0101   0.5197   0.3448   1.0176  -0.3392   1.0621   8.3984   3.5409   7.3265   3.3285 1.071857 4.859708 
1 1 1   18    2  -20 o   27.291   1.7903   7.9569   0.6909   7.8242   1.3735   8.0911   1.3902   27.057   2.5382   27.524   2.5255 -0.4665089 3.580589 
1 1 1   18    2  -19 o   9.5947   2.7623   0.4288   0.6325  -0.5172   1.2512   1.3958   1.2790   7.7867   3.5597   11.403   4.2249 -3.615947 5.524590 
1 1 1   18    2  -18 o   30.550   2.0311   9.6838   0.7389   9.2979   1.1011   10.471   2.2466   30.141   1.8265   30.959   3.6284 -0.8178272 4.062166 
1 1 1   18    2  -17 o   31.511   1.1640   10.135   0.5144   11.700   1.0343   8.5861   1.0232   33.979   1.5220   29.043   1.7615 4.936050 2.327983 
1 1 1   18    2  -16 o   42.378   1.3461   18.305   0.8050   16.538   1.5459   20.225   1.6794   40.240   1.9209   44.517   1.8863 -4.276546 2.692167 
1 1 1   18    2  -15 o   26.109   1.1365   6.8327   0.4162   5.7556   0.7618   8.1301   0.9176   23.862   1.5964   28.356   1.6179 -4.494074 2.272911 
1 1 1   18    2  -14 o   37.706   1.1787   14.375   0.6283   15.031   1.2735   13.735   1.2401   38.559   1.6513   36.852   1.6825 1.706985 2.357449 
1 1 1   18    2  -13 o   45.398   1.3722   20.767   0.8772   19.502   1.6405   22.221   1.8852   43.936   1.8669   46.861   2.0114 -2.924801 2.744310 
1 1 1   18    2  -12 o   22.932   1.1773   5.3185   0.3778   6.4062   0.7785   4.2930   0.7340   25.231   1.5428   20.633   1.7788 4.597706 2.354671 
1 1 1   18    2  -11 o   19.523   1.2586   3.8348   0.3470   4.1095   0.7229   3.5812   0.6673   20.194   1.7900   18.853   1.7698 1.340975 2.517174 
1 1 1   18    2  -10 o   34.885   1.1088   12.235   0.5441   12.078   1.0232   12.412   1.1622   34.660   1.4761   35.111   1.6551 -0.4510345 2.217689 
1 1 1   18    2   -9 o   42.998   1.2122   18.599   0.7366   18.757   1.4458   18.434   1.5014   43.190   1.6738   42.805   1.7538 0.3844757 2.424358 
1 1 1   18    2   -8 o   37.402   1.1232   13.514   0.5730   19.424   1.4292   9.5592   0.9565   43.959   1.6256   30.845   1.5505 13.11370 2.246414 
1 1 1   18    2   -7 o   23.405   1.1924   5.4234   0.3845   6.1504   0.9176   4.8992   0.6617   24.722   1.8558   22.089   1.4979 2.633270 2.384880 
1 1 1   18    2   -6 o   88.488   2.6496   80.230   3.3157   80.361   6.6564   80.099   6.6064   88.554   3.7584   88.423   3.7357 0.1312256 5.299134 
1 1 1   18    2   -5 o   70.599   2.1172   50.100   2.0900   56.677   4.7157   44.866   3.7536   74.660   3.1581   66.538   2.8207 8.122475 4.234327 
1 1 1   18    2   -4 o   95.547   2.8404   93.006   3.8110  101.576   8.3636   85.833   7.0012   99.459   4.2046   91.636   3.8201 7.822426 5.680813 
1 1 1   18    2   -3 o   82.887   2.4703   69.834   2.8945   67.966   5.6666   71.786   5.9168   81.765   3.4652   84.009   3.5215 -2.244072 4.940510 
1 1 1   18    2   -2 o   57.291   1.8534   32.844   1.4902   38.765   3.2809   27.916   2.7304   61.978   2.6468   52.604   2.5952 9.374153 3.706892 
1 1 1   18    2   -1 o   7.3022   1.9703   0.2378   0.3112  -0.3114   0.6896   0.6896   0.5672   6.0992   2.7325   8.5051   2.8393 -2.405899 3.940577 
1 1 1   18    2    0 o   79.187   2.4432   62.087   2.5905   55.687   4.2319   72.186   6.6787   74.244   2.8500   84.130   3.9693 -9.885910 4.886436 
1 1 1   18    2    1 o   71.334   2.3060   49.641   2.1984   41.924   3.5423   62.266   5.7945   64.440   2.7485   78.229   3.7036 -13.78918 4.612029 
1 1 1   18    2    2 o   52.193   1.6463   27.577   1.2058   30.246   2.3467   24.757   2.4802   54.832   2.1399   49.554   2.5025 5.278168 3.292658 
1 1 1   18    2    3 o   13.832   1.5738   2.1867   0.2722   3.4589   0.5283   0.8341   0.5617   18.572   1.4223   9.0909   2.8080 9.481260 3.147671 
1 1 1   18    2    4 f   19.897   0.8995   3.9436   0.2500   4.2430   0.5617   3.7036   0.4504   20.569   1.3653   19.225   1.1715 1.344765 1.798989 
1 1 1   18    2    5 o   7.9920   1.4809   0.6462   0.1660   0.8675   0.4004   0.4894   0.2836   9.0956   2.2179   6.8884   1.9629 2.207209 2.961772 
1 1 1   18    2    6 o   69.735   1.9068   48.962   1.8681   44.838   3.4366   53.874   4.0928   66.573   2.5811   72.897   2.8073 -6.323830 3.813516 
1 1 1   18    2    7 o   60.139   1.5189   35.844   1.2665   42.391   2.9807   31.008   2.2021   64.794   2.3001   55.484   1.9845 9.309925 3.037853 
1 1 1   18    2    8 o   20.603   0.9358   4.2563   0.2718   4.3264   0.5728   4.1929   0.5172   20.761   1.3794   20.444   1.2648 0.3166523 1.871521 
1 1 1   18    2    9 o   65.649   1.6154   43.495   1.4979   41.874   2.8861   45.244   3.1141   64.391   2.2411   66.906   2.3272 -2.515129 3.230863 
1 1 1   18    2   10 o   64.845   1.6999   42.628   1.5517   42.157   2.9306   43.158   3.2976   64.514   2.2713   65.176   2.5298 -0.6617813 3.399773 
1 1 1   18    2   11 o   85.333   2.1946   74.299   2.6406   82.819   5.5832   66.653   5.0104   89.961   3.1031   80.704   3.1042 9.256638 4.389204 
1 1 1   18    2   12 f   68.501   1.9346   47.188   1.8020   43.781   3.0418   52.139   4.4209   65.700   2.3149   71.301   3.1002 -5.600792 3.869107 
1 1 1   18    2   13 o   6.1907   1.9162  -0.0460   0.2787   0.0222   0.4171  -0.1835   0.8397   5.3391   2.2597   7.0422   3.0952 -1.703084 3.832335 
1 1 1   18    2   14 o   57.210   1.5877   33.391   1.2845   33.071   2.5469   33.716   2.5914   56.938   2.2366   57.481   2.2541 -0.5437012 3.175411 
1 1 1   18    2   15 o   36.922   1.1540   13.816   0.6006   15.098   1.2012   12.534   1.2012   38.658   1.5536   35.186   1.7069 3.471607 2.308015 
1 1 1   18    2   16 o   46.424   1.2870   21.836   0.8388   26.114   1.8184   18.173   1.5571   50.632   1.7957   42.217   1.8441 8.415249 2.573981 
1 1 1   18    2   17 o   33.861   1.2826   11.654   0.6127   10.905   1.1622   12.490   1.2957   32.726   1.7757   34.997   1.8512 -2.270340 2.565127 
1 1 1   18    2   18 o   22.936   1.4150   5.2704   0.4336   4.7101   0.7062   6.1615   1.1233   21.500   1.6424   24.372   2.3045 -2.871834 2.829901 
1 1 1   18    2   19 o   12.749   2.5560   1.8982   0.4831   2.1298   0.8008   1.5459   1.2178   13.776   2.9902   11.721   4.1463 2.055382 5.112051 
1 1 1   18    2   20 o   15.713   2.9416   3.0633   0.7398   4.6044   1.4236   1.3958   1.5404   19.835   3.7258   11.590   4.5532 8.244464 5.883258 
1 1 1   18    3  -19 o   11.613   3.3004   1.2578   0.8472   0.6451   1.9352   1.7350   1.5070   10.942   4.7541   12.284   4.5791 -1.342073 6.600722 
1 1 1   18    3  -18 o   25.483   1.8516   6.8700   0.6341   6.5563   1.0621   7.3349   1.5737   25.049   2.1201   25.916   3.0362 -0.8668785 3.703168 
1 1 1   18    3  -17 o   21.619   1.6824   5.0096   0.4841   5.8501   0.8675   3.9483   1.0955   23.910   1.8141   19.328   2.8339 4.581717 3.364840 
1 1 1   18    3  -16 o   20.115   1.4709   4.1577   0.4153   3.4700   0.8063   4.8880   0.8564   18.368   2.1950   21.862   1.9586 -3.494209 2.941762 
1 1 1   18    3  -15 o   20.049   1.3483   4.1362   0.3767   3.2921   0.7452   4.9993   0.7618   17.924   2.0786   22.173   1.7180 -4.248705 2.696693 
1 1 1   18    3  -14 o   17.056   1.6717   3.1198   0.3621   4.9214   0.7841   1.5737   0.6729   22.021   1.7803   12.090   2.8300 9.931846 3.343361 
1 1 1   18    3  -13 o   28.048   1.1417   7.9166   0.4508   7.3293   0.8397   8.5972   0.9732   26.939   1.5585   29.156   1.6689 -2.216225 2.283454 
1 1 1   18    3  -12 o   15.684   1.2140   2.3307   0.2540   1.5126   0.4059   3.6980   0.6784   12.241   1.6582   19.127   1.7735 -6.886053 2.427929 
1 1 1   18    3  -11 o   44.660   1.3721   20.118   0.8539   19.769   1.5459   20.548   1.9074   44.274   1.7459   45.047   2.1171 -0.7736435 2.744131 
1 1 1   18    3  -10 o   39.123   1.1525   15.409   0.6347   15.365   1.2012   15.459   1.3457   39.078   1.5369   39.168   1.7179 -0.9012985E-01 2.305046 
1 1 1   18    3   -9 o   17.848   1.1300   3.3251   0.2666   3.9093   0.4727   2.5691   0.6117   19.738   1.1974   15.958   1.9166 3.780085 2.259924 
1 1 1   18    3   -8 f   52.060   1.3828   27.332   1.0164   29.840   2.1076   24.996   1.9630   54.368   1.9383   49.752   1.9728 4.616146 2.765636 
1 1 1   18    3   -7 o   87.071   2.3197   77.472   2.8533   74.450   5.5109   80.717   5.9168   85.343   3.2287   88.800   3.3315 -3.457130 4.639346 
1 1 1   18    3   -6 o   79.593   2.1330   63.370   2.3536   54.870   4.0928   74.872   5.5387   73.523   2.7834   85.664   3.2328 -12.14079 4.265929 
1 1 1   18    3   -5 o   52.999   1.4921   27.474   1.0823   22.466   1.8129   34.895   2.6859   47.227   1.9193   58.770   2.2851 -11.54295 2.984183 
1 1 1   18    3   -4 o   19.470   1.2260   3.4498   0.3083   5.8278   0.9064   2.2244   0.4671   24.060   1.8837   14.879   1.5697 9.180257 2.451993 
1 1 1   18    3   -3 f   35.986   1.1328   12.951   0.5741   11.695   1.0733   14.397   1.2345   34.120   1.5727   37.852   1.6307 -3.731476 2.265568 
1 1 1   18    3   -2 o   39.376   1.3117   15.044   0.7053   11.806   1.1734   19.925   1.7684   34.270   1.7119   44.481   1.9878 -10.21067 2.623341 
1 1 1   18    3   -1 o   9.5670   1.4276   0.8512   0.1870   1.6627   0.5116   0.3837   0.2947   12.850   1.9907   6.2842   2.0467 6.565529 2.855155 
1 1 1   18    3    0 f   18.222   1.5578   3.6267   0.3409   5.9836   0.7229   1.5237   0.6451   24.414   1.4805   12.029   2.7413 12.38470 3.115586 
1 1 1   18    3    1 o   15.717   1.4938   2.4914   0.3133   1.6293   0.5561   3.6035   0.7174   12.510   2.3093   18.923   1.8955 -6.412502 2.987577 
1 1 1   18    3    2 o   58.133   1.9278   32.030   1.4466   25.564   2.2132   44.232   4.1762   50.344   2.1981   65.921   3.1676 -15.57631 3.855591 
1 1 1   18    3    3 o   51.682   1.5044   26.567   1.0559   24.774   1.7795   29.184   2.5970   49.628   1.7928   53.737   2.4164 -4.108418 3.008837 
1 1 1   18    3    4 o   22.936   0.9730   5.0990   0.3033   7.6741   0.7452   3.3310   0.5116   27.654   1.3473   18.217   1.4042 9.437502 1.946018 
1 1 1   18    3    5 o   62.509   1.6288   39.501   1.4389   41.134   2.8750   37.864   2.8806   63.818   2.2525   61.201   2.3534 2.616722 3.257612 
1 1 1   18    3    6 f   55.265   1.3732   30.741   1.0718   31.597   2.2244   29.946   2.0687   55.997   1.9861   54.532   1.8967 1.464893 2.746331 
1 1 1   18    3    7 o   37.602   1.1157   14.232   0.5919   13.663   1.2123   14.775   1.1567   36.858   1.6445   38.346   1.5082 -1.488216 2.231406 
1 1 1   18    3    8 o   44.270   1.2207   19.755   0.7619   19.936   1.4625   19.558   1.5904   44.498   1.6434   44.043   1.8055 0.4549751 2.441436 
1 1 1   18    3    9 o   28.299   1.0876   8.0556   0.4351   8.2302   0.8675   7.8798   0.8731   28.609   1.5162   27.989   1.5597 0.6200390 2.175159 
1 1 1   18    3   10 o   32.093   1.0850   10.122   0.4807   13.852   1.1344   7.3793   0.8341   37.106   1.5286   27.081   1.5401 10.02440 2.169918 
1 1 1   18    3   11 o   56.772   1.5336   32.669   1.2303   34.411   2.4746   30.947   2.4468   58.294   2.1225   55.251   2.2143 3.042728 3.067260 
1 1 1   18    3   12 o   53.110   1.4474   28.478   1.0820   32.693   2.3245   24.807   2.0242   56.769   2.0473   49.451   2.0466 7.317730 2.894841 
1 1 1   18    3   13 o   47.224   1.3179   22.504   0.8718   21.215   1.5904   24.068   1.9296   45.778   1.7371   48.670   1.9824 -2.891380 2.635769 
1 1 1   18    3   14 o   21.189   1.1526   4.5459   0.3446   4.0928   0.6729   5.0215   0.7062   20.099   1.6739   22.278   1.5850 -2.178726 2.305254 
1 1 1   18    3   15 o   8.2369   2.0805   0.6133   0.2976   0.6840   0.4838   0.5005   0.7730   8.1719   2.6192   8.3020   3.2331 -0.1301250 4.160907 
1 1 1   18    3   16 o   33.963   1.1577   11.876   0.5404   13.090   0.9898   10.416   1.1900   35.980   1.3756   31.947   1.8625 4.032877 2.315421 
1 1 1   18    3   17 f   7.4125   1.9168   0.1291   0.2077  -0.2836   0.2725   1.4514   0.8731   3.3639   1.5793   11.461   3.4931 -8.097210 3.833534 
1 1 1   18    3   18 o   18.547   2.3254   3.8476   0.5944   3.9594   1.2623   3.7481   1.1233   18.565   3.5271   18.528   3.0313 0.3706360E-01 4.650754 
1 1 1   18    3   19 o   12.349   3.0960   1.7771   0.6764   1.9352   1.1622   1.5571   1.6182   12.703   4.0583   11.995   4.6767 0.7081470 6.192030 
1 1 1   18    4  -18 o   10.979   3.2805   0.8851   0.8855   0.4393   1.9018   1.2735   1.6572   10.537   4.6438   11.422   4.6349 -0.8852558 6.561082 
1 1 1   18    4  -17 o   16.475   2.5275   3.0961   0.5492   3.0418   0.9009   3.1808   1.4069   16.847   2.6737   16.103   4.2900 0.7438469 5.054978 
1 1 1   18    4  -16 o   29.873   1.3720   9.1240   0.5756   8.5916   1.0621   9.7539   1.2568   28.968   1.8333   30.779   2.0416 -1.811073 2.743954 
1 1 1   18    4  -15 o   9.1898   2.2445   0.8354   0.3558   0.9342   0.7229   0.7396   0.7007   9.5521   3.2054   8.8275   3.1427 0.7245989 4.489059 
1 1 1   18    4  -14 o   10.560   1.5980   0.9826   0.2203   0.4115   0.3225   2.2132   0.6951   6.4716   2.1411   14.648   2.3727 -8.176402 3.195932 
1 1 1   18    4  -13 o   17.298   1.2056   2.7600   0.2648   1.3624   0.4059   5.3830   0.7618   11.572   1.7540   23.024   1.6544 -11.45185 2.411133 
1 1 1   18    4  -12 o   10.627   1.6558   1.2192   0.2333   1.3958   0.3837   0.9454   0.5950   11.748   1.6331   9.5065   2.8810 2.241369 3.311667 
1 1 1   18    4  -11 o   39.070   1.1811   15.300   0.6403   14.236   1.1289   16.694   1.4792   37.557   1.5029   40.583   1.8224 -3.025894 2.362165 
1 1 1   18    4  -10 o   48.918   1.4937   24.313   1.0315   26.031   2.0687   22.605   2.0575   50.667   2.0414   47.170   2.1810 3.497326 2.987332 
1 1 1   18    4   -9 o   59.198   1.5281   35.258   1.2454   33.671   2.1688   37.397   2.9250   57.739   1.8781   60.656   2.4112 -2.916622 3.056278 
1 1 1   18    4   -8 o   42.068   1.2773   17.606   0.7501   14.976   1.3346   20.981   1.7128   38.544   1.7313   45.591   1.8784 -7.046810 2.554545 
1 1 1   18    4   -7 o   48.931   1.5016   24.132   1.0351   21.143   1.9574   27.488   2.1966   45.721   2.1407   52.141   2.1064 -6.420380 3.003198 
1 1 1   18    4   -6 o   17.199   1.3667   2.9511   0.3251   3.2698   0.7618   2.7137   0.5672   17.985   2.1180   16.414   1.7279 1.570835 2.733418 
1 1 1   18    4   -5 o   19.812   1.1500   3.8222   0.3120   5.4608   0.7618   2.6859   0.5283   23.290   1.6356   16.335   1.6171 6.954842 2.300013 
1 1 1   18    4   -4 o   34.833   1.1203   12.199   0.5513   12.523   1.1400   11.895   1.0677   35.277   1.6158   34.389   1.5524 0.8881187 2.240693 
1 1 1   18    4   -3 f   67.031   1.7861   45.542   1.6924   44.393   3.3087   46.745   3.4645   66.175   2.5000   67.887   2.5516 -1.711433 3.572217 
1 1 1   18    4   -2 o   59.465   1.7410   35.853   1.4607   37.670   2.8750   33.977   2.9695   61.029   2.3554   57.901   2.5643 3.128559 3.481927 
1 1 1   18    4   -1 o   28.976   1.0267   8.3717   0.4174   9.2979   0.9231   7.6073   0.7618   30.423   1.5171   27.529   1.3837 2.893772 2.053385 
1 1 1   18    4    0 o   40.246   1.3064   16.166   0.7359   19.992   1.6238   12.996   1.3457   44.566   1.8218   35.925   1.8730 8.640472 2.612832 
1 1 1   18    4    1 o   92.122   2.6013   87.235   3.3775   89.147   6.5063   85.171   7.0234   93.295   3.4869   90.948   3.8612 2.347107 5.202680 
1 1 1   18    4    2 o   32.822   1.2004   10.719   0.5483   14.002   1.2290   8.0745   0.9898   37.316   1.6467   28.327   1.7472 8.989098 2.400876 
1 1 1   18    4    3 o   34.639   1.1825   12.060   0.5753   11.889   1.0733   12.256   1.2401   34.389   1.5605   34.888   1.7772 -0.4992104 2.365077 
1 1 1   18    4    4 o   28.164   1.1602   7.6329   0.4436   5.6388   0.7285   10.738   1.1344   23.678   1.5383   32.650   1.7373 -8.971588 2.320433 
1 1 1   18    4    5 o   10.596   1.2616   1.0743   0.1743   1.8796   0.4671   0.5950   0.2780   13.659   1.7099   7.5319   1.8555 6.127418 2.523186 
1 1 1   18    4    6 o   29.810   1.0731   8.9349   0.4506   8.9642   0.9509   8.9086   0.8564   29.848   1.5929   29.772   1.4382 0.7582664E-01 2.146128 
1 1 1   18    4    7 o   39.642   1.1590   15.824   0.6492   16.794   1.3124   14.875   1.2846   40.849   1.6064   38.435   1.6711 2.414120 2.317964 
1 1 1   18    4    8 o   8.7990   2.0557   0.7075   0.2856   0.8897   0.4171   0.3114   0.9064   9.1886   2.2779   8.4093   3.4226 0.7793369 4.111339 
1 1 1   18    4    9 o   53.192   1.4890   28.576   1.1175   26.370   2.1243   31.024   2.3578   51.040   2.0810   55.345   2.1301 -4.305496 2.977909 
1 1 1   18    4   10 o   14.590   1.2874   2.1912   0.2586   2.7249   0.5116   1.6460   0.5227   16.440   1.5559   12.740   2.0515 3.700352 2.574796 
1 1 1   18    4   11 o   31.564   1.0701   10.063   0.4759   10.204   0.9120   9.9096   0.9954   31.811   1.4335   31.318   1.5892 0.4926548 2.140173 
1 1 1   18    4   12 o   14.030   1.4072   2.0063   0.2645   1.3402   0.4727   2.8528   0.6006   11.285   2.1718   16.776   1.7900 -5.491548 2.814420 
1 1 1   18    4   13 o   39.849   1.0973   15.658   0.6000   12.990   1.0121   19.541   1.4736   35.841   1.4119   43.858   1.6800 -8.016422 2.194538 
1 1 1   18    4   14 o   39.122   1.2708   15.562   0.6915   20.125   1.4903   11.611   1.2901   44.513   1.6740   33.732   1.9123 10.78139 2.541540 
1 1 1   18    4   15 o   23.460   1.3800   5.1363   0.3945   4.0928   0.5728   7.4461   1.2679   20.102   1.4246   26.818   2.3638 -6.716055 2.759960 
1 1 1   18    4   16 o   29.407   1.3798   9.2308   0.5228   10.577   0.8897   7.3126   1.2679   32.305   1.3771   26.509   2.3915 5.796629 2.759630 
1 1 1   18    4   17 o   10.468   2.2234   1.1499   0.3374   0.7563   0.5394   1.8073   0.9009   8.4512   2.7689   12.486   3.4795 -4.034406 4.446743 
1 1 1   18    4   18 o   16.272   2.0163   2.7693   0.6562   2.7693   0.6562  ?   ?    16.272   2.0163  ?   ?       ?      ? 
1 1 1   18    5  -17 o   11.120   2.9969   1.3563   0.6512   1.2456   1.2123   1.4848   1.4069   10.754   4.0833   11.486   4.3879 -0.7322283 5.993861 
1 1 1   18    5  -16 o   21.236   1.7533   4.7289   0.5185   3.5757   0.9509   6.1115   1.1400   18.356   2.5902   24.115   2.3637 -5.758421 3.506550 
1 1 1   18    5  -15 o   14.458   2.3773   2.3656   0.4795   1.9463   0.9454   2.7971   0.9732   13.063   3.5332   15.853   3.1815 -2.789850 4.754523 
1 1 1   18    5  -14 o   12.711   2.3379   1.7834   0.4149   1.9185   0.9843   1.6850   0.7174   13.041   3.6379   12.381   2.9375 0.6603622 4.675827 
1 1 1   18    5  -13 o   16.489   1.9284   2.7742   0.4264   3.9872   1.0510   1.9463   0.7174   19.553   2.6876   13.426   2.7662 6.127275 3.856857 
1 1 1   18    5  -12 o   35.068   1.1551   12.352   0.5668   10.037   1.0288   15.192   1.2623   31.447   1.6357   38.690   1.6313 -7.242908 2.310175 
1 1 1   18    5  -11 o   42.762   1.2155   18.338   0.7261   21.893   1.6516   15.548   1.2957   46.387   1.7802   39.137   1.6553 7.249950 2.430927 
1 1 1   18    5  -10 o   29.179   1.0580   8.5642   0.4128   8.4304   0.6896   8.7640   1.0288   28.947   1.1911   29.411   1.7489 -0.4643192 2.115997 
1 1 1   18    5   -9 o   40.633   1.1962   16.713   0.6868   17.522   1.3735   15.904   1.3735   41.629   1.6497   39.638   1.7326 1.991249 2.392411 
1 1 1   18    5   -8 o   27.170   1.1417   7.3377   0.4323   9.2422   0.9898   5.8612   0.7674   30.247   1.6363   24.093   1.5926 6.153257 2.283350 
1 1 1   18    5   -7 o   32.359   1.1395   10.501   0.5186   9.0254   0.9676   12.206   1.1177   29.920   1.6170   34.797   1.6061 -4.877115 2.279066 
1 1 1   18    5   -6 o   42.246   1.2725   17.984   0.7589   18.801   1.5904   17.239   1.4514   43.153   1.8428   41.339   1.7555 1.813904 2.545086 
1 1 1   18    5   -5 o   59.923   1.6272   36.402   1.3780   37.614   2.8361   35.256   2.6804   60.882   2.3292   58.963   2.2729 1.918579 3.254385 
1 1 1   18    5   -4 o   71.947   1.9233   52.696   1.9536   55.376   4.0873   50.243   3.7425   73.668   2.7741   70.225   2.6646 3.442871 3.846558 
1 1 1   18    5   -3 f   27.959   1.0722   7.8400   0.4220   8.2858   0.9064   7.4516   0.7897   28.693   1.5795   27.224   1.4503 1.468996 2.144329 
1 1 1   18    5   -2 o   58.409   1.6104   34.519   1.3285   33.204   2.5580   35.940   2.7638   57.267   2.2334   59.551   2.3205 -2.283501 3.220709 
1 1 1   18    5   -1 o   26.914   1.0598   7.1300   0.3957   9.1533   0.9287   5.6277   0.6896   30.166   1.5393   23.661   1.4572 6.505583 2.119580 
1 1 1   18    5    0 o   58.410   1.6064   34.250   1.3145   38.648   2.9362   30.685   2.3801   61.741   2.3778   55.079   2.1606 6.661324 3.212808 
1 1 1   18    5    1 o   20.514   1.1983   4.1171   0.3345   5.0438   0.8397   3.5034   0.5561   22.361   1.8776   18.666   1.4896 3.695013 2.396674 
1 1 1   18    5    2 o   34.810   1.2297   12.218   0.6005   12.345   1.1233   12.073   1.2901   35.023   1.6037   34.596   1.8646 0.4275398 2.459339 
1 1 1   18    5    3 o   15.230   1.5549   2.3829   0.3157   1.5571   0.5783   3.3755   0.6951   12.173   2.4616   18.288   1.9005 -6.115113 3.109875 
1 1 1   18    5    4 o   31.538   1.1505   9.9812   0.5011   10.293   1.1567   9.7427   0.8842   31.945   1.8104   31.130   1.4201 0.8144665 2.300958 
1 1 1   18    5    5 o   28.262   1.1997   7.8570   0.4617   11.745   1.1011   5.0493   0.7952   34.150   1.6121   22.375   1.7770 11.77516 2.399323 
1 1 1   18    5    6 o   39.816   1.1506   15.579   0.6335   20.075   1.5126   12.340   1.0899   44.624   1.6948   35.008   1.5567 9.615818 2.301251 
1 1 1   18    5    7 o   31.946   1.0478   10.272   0.4723   11.389   0.9732   9.2200   0.9176   33.637   1.4466   30.256   1.5163 3.381479 2.095656 
1 1 1   18    5    8 o   15.918   1.2364   2.5630   0.2774   2.5525   0.5283   2.5747   0.5839   15.893   1.6620   15.944   1.8311 -0.5130482E-01 2.472899 
1 1 1   18    5    9 o   16.976   1.2583   2.9189   0.3015   2.6581   0.5895   3.1920   0.6173   16.195   1.8199   17.757   1.7381 -1.562298 2.516564 
1 1 1   18    5   10 o   7.5573   2.0395   0.4123   0.2983   0.5227   0.4949   0.2447   0.7507   7.5338   2.6454   7.5809   3.1049 -0.4710817E-01 4.079070 
1 1 1   18    5   11 o   9.1259   2.2101   0.7973   0.3196   0.9287   0.8842   0.7229   0.5005   9.8729   3.5288   8.3789   2.6618 1.493953 4.420139 
1 1 1   18    5   12 o   35.398   1.0594   12.716   0.5283   14.080   1.0621   11.367   1.0510   37.312   1.4233   33.484   1.5694 3.828510 2.118713 
1 1 1   18    5   13 o   31.746   1.2679   10.124   0.5243   9.6482   0.8397   10.916   1.3958   30.893   1.3591   32.599   2.1409 -1.706158 2.535821 
1 1 1   18    5   14 o   34.725   1.3834   12.511   0.6606   13.502   1.2012   11.300   1.4681   36.400   1.6499   33.050   2.2210 3.349998 2.766769 
1 1 1   18    5   15 o   16.044   1.7591   2.7557   0.3492   2.8083   0.5617   2.6692   0.9231   16.564   1.6954   15.524   3.0827 1.039824 3.518148 
1 1 1   18    5   16 o   24.199   1.5593   6.0419   0.5190   5.5720   0.8953   6.6898   1.2345   23.215   1.9283   25.184   2.4510 -1.969168 3.118615 
1 1 1   18    5   17 o   16.778   2.3366   3.3776   0.5046   3.9705   0.8508   2.5135   1.2401   19.371   2.1962   14.186   4.1249 5.184189 4.673109 
1 1 1   18    6  -15 o   17.578   2.3748   3.5173   0.5764   2.8305   1.1177   4.2485   1.1900   15.487   3.6618   19.670   3.0250 -4.183199 4.749692 
1 1 1   18    6  -14 o   24.903   1.7642   6.5033   0.6138   5.5887   1.0955   7.6685   1.3958   23.002   2.3813   26.805   2.6036 -3.802929 3.528392 
1 1 1   18    6  -13 o   30.685   1.4295   9.6767   0.6169   9.3257   1.1511   10.082   1.3291   30.135   1.9099   31.235   2.1275 -1.099771 2.859018 
1 1 1   18    6  -12 o   17.908   1.8860   3.3610   0.4747   3.4144   1.0176   3.3143   0.8897   17.989   2.8285   17.827   2.4955 0.1621819 3.772016 
1 1 1   18    6  -11 o   10.738   2.9467   0.7462   0.5421   0.1112   0.7785   2.2021   1.7851   7.3023   3.0888   14.173   5.0192 -6.871179 5.893483 
1 1 1   18    6  -10 o   47.310   1.4513   22.960   0.9539   23.406   1.7350   22.416   2.1187   47.943   1.8095   46.678   2.2695 1.264580 2.902534 
1 1 1   18    6   -9 o   21.390   1.2809   4.6125   0.3837   5.5609   0.8564   3.8426   0.6951   23.356   1.8333   19.424   1.7894 3.932163 2.561831 
1 1 1   18    6   -8 o   37.570   1.1841   14.346   0.6269   13.202   1.2679   15.465   1.2401   36.058   1.7581   39.082   1.5865 -3.023674 2.368149 
1 1 1   18    6   -7 o   44.809   1.2974   20.335   0.8143   20.742   1.7795   19.992   1.5014   45.174   1.9696   44.444   1.6891 0.7298431 2.594722 
1 1 1   18    6   -6 o   43.797   1.1847   19.341   0.7306   20.559   1.5682   18.279   1.3680   45.065   1.7399   42.530   1.6083 2.534531 2.369345 
1 1 1   18    6   -5 o   23.700   1.1219   5.6817   0.3753   5.4052   0.7618   5.9502   0.7396   23.121   1.6475   24.278   1.5232 -1.156931 2.243729 
1 1 1   18    6   -4 o   25.796   1.1249   6.7371   0.4087   6.0447   0.8175   7.4294   0.8175   24.454   1.6714   27.138   1.5061 -2.683846 2.249851 
1 1 1   18    6   -3 o   64.915   1.8876   43.168   1.7249   42.658   3.2587   43.742   3.6646   64.593   2.5225   65.238   2.8087 -0.6445923 3.775136 
1 1 1   18    6   -2 o   48.783   1.4981   23.925   1.0146   26.203   2.3411   22.183   1.7906   50.747   2.3067   46.818   1.9123 3.929367 2.996285 
1 1 1   18    6   -1 o   13.545   1.5901   1.9791   0.2797   1.4014   0.6173   2.4579   0.5116   11.479   2.7257   15.612   1.6385 -4.132516 3.180272 
1 1 1   18    6    0 o   11.887   1.5691   1.3966   0.2516   2.5135   0.6339   0.6617   0.4171   15.755   2.0119   8.0199   2.4083 7.734804 3.138150 
1 1 1   18    6    1 o   9.7603   1.7621   0.9512   0.2582   1.6627   0.5950   0.4059   0.4560   12.571   2.4542   6.9497   2.5292 5.621159 3.524188 
1 1 1   18    6    2 o   48.084   1.3711   23.343   0.9300   21.693   1.7628   25.185   1.9686   46.301   1.9036   49.867   1.9738 -3.565834 2.742228 
1 1 1   18    6    3 o   42.742   1.3317   18.523   0.7992   18.902   1.5070   18.095   1.7016   43.245   1.7424   42.238   2.0144 1.007603 2.663382 
1 1 1   18    6    4 o   43.848   1.3793   19.536   0.8530   20.286   1.6627   18.746   1.7517   44.743   1.8581   42.953   2.0391 1.789940 2.758673 
1 1 1   18    6    5 o   35.312   1.1527   12.602   0.5754   13.107   1.1678   12.112   1.1344   36.011   1.6214   34.613   1.6388 1.398350 2.305339 
1 1 1   18    6    6 o   33.478   1.0322   11.204   0.4848   13.113   1.0733   9.6315   0.8842   36.049   1.4886   30.906   1.4304 5.142914 2.064485 
1 1 1   18    6    7 o   21.355   1.1501   4.5878   0.3449   4.2708   0.6339   4.9659   0.7563   20.563   1.5415   22.148   1.7074 -1.585310 2.300276 
1 1 1   18    6    8 f   29.131   1.1507   8.5470   0.4678   10.877   1.0232   6.5841   0.8619   32.783   1.5606   25.479   1.6915 7.303665 2.301435 
1 1 1   18    6    9 o   25.260   1.0470   6.4598   0.3737   6.3839   0.7285   6.5396   0.7674   25.114   1.4503   25.406   1.5103 -0.2915421 2.093920 
1 1 1   18    6   10 o   12.174   1.6089   1.5592   0.2697   1.7628   0.5338   1.3513   0.5450   13.126   2.0335   11.222   2.4937 1.904572 3.217708 
1 1 1   18    6   11 o   26.527   1.2263   7.1538   0.4595   6.8066   0.8842   7.5295   0.9565   25.865   1.7092   27.190   1.7589 -1.325165 2.452581 
1 1 1   18    6   12 o   21.934   1.1736   4.8865   0.3577   6.3895   0.7785   3.6090   0.6617   25.070   1.5527   18.798   1.7602 6.272203 2.347138 
1 1 1   18    6   13 o   26.189   1.3918   7.2962   0.4883   9.0143   0.9120   5.3162   1.0510   29.767   1.5319   22.611   2.3241 7.156210 2.783538 
1 1 1   18    6   14 o   12.183   2.2158   1.6151   0.3660   1.2512   0.5950   2.1966   0.9509   10.592   2.7754   13.773   3.4550 -3.180564 4.431662 
1 1 1   18    6   15 o   30.707   1.4008   9.8628   0.6040   10.577   1.1678   9.0977   1.2512   31.955   1.8272   29.459   2.1237 2.496609 2.801549 
1 1 1   18    7  -14 f   48.001   2.2399   25.514   1.4977   21.315   2.6414   31.013   3.4589   43.757   3.0183   52.245   3.3103 -8.487812 4.479758 
1 1 1   18    7  -13 o   16.337   2.3532   3.0609   0.5323   2.3078   1.0844   3.7870   1.0455   13.944   3.7897   18.731   2.7908 -4.786286 4.706440 
1 1 1   18    7  -12 o   26.514   1.8204   7.3728   0.6685   6.4562   1.1622   8.6139   1.5737   24.742   2.3487   28.285   2.7819 -3.543154 3.640786 
1 1 1   18    7  -11 o   7.9071   2.5133  -0.3741   0.5735   0.2058   1.3235  -0.8175   1.0121   9.2211   3.9679   6.5931   3.0860 2.627998 5.026666 
1 1 1   18    7  -10 f   16.456   1.8682   2.8446   0.4024   3.0807   1.0010   2.6859   0.6729   16.770   3.1011   16.142   2.0842 0.6274929 3.736401 
1 1 1   18    7   -9 o   31.957   1.2401   10.433   0.5582   9.9930   1.1567   10.844   1.0788   31.270   1.8495   32.645   1.6524 -1.374962 2.480124 
1 1 1   18    7   -8 o   39.182   1.3877   15.713   0.7662   16.054   1.4736   15.343   1.5960   39.671   1.8573   38.693   2.0624 0.9782257 2.775464 
1 1 1   18    7   -7 o   30.452   1.2250   9.3590   0.5235   10.516   1.1567   8.4025   0.9565   32.138   1.7995   28.766   1.6625 3.372496 2.449973 
1 1 1   18    7   -6 f   31.632   1.0730   10.140   0.4791   10.065   0.9898   10.210   0.9287   31.504   1.5710   31.760   1.4620 -0.2550354 2.146035 
1 1 1   18    7   -5 o   34.184   1.0897   11.824   0.5256   12.373   1.1066   11.328   1.0010   34.925   1.5843   33.442   1.4965 1.482483 2.179363 
1 1 1   18    7   -4 o   32.491   1.0626   10.685   0.4876   10.605   1.0010   10.760   0.9509   32.362   1.5465   32.621   1.4575 -0.2594147 2.125125 
1 1 1   18    7   -3 o   23.644   1.0759   5.4846   0.3501   7.3237   0.8508   4.1985   0.5950   26.902   1.5814   20.386   1.4594 6.515184 2.151837 
1 1 1   18    7   -2 f   25.270   1.1070   6.5100   0.3873   4.7713   0.7452   8.3914   0.8063   21.699   1.7170   28.841   1.3979 -7.141705 2.214099 
1 1 1   18    7   -1 o   52.771   1.3382   27.702   0.9760   33.477   2.3300   23.539   1.6794   57.343   2.0317   48.198   1.7422 9.144970 2.676347 
1 1 1   18    7    0 o   22.736   1.1900   5.1705   0.3692   5.6443   0.8953   4.8380   0.6284   23.574   1.8989   21.898   1.4348 1.676161 2.380050 
1 1 1   18    7    1 o   18.980   1.2283   3.7087   0.3214   3.0807   0.6840   4.2652   0.6061   17.406   1.9649   20.555   1.4745 -3.149277 2.456571 
1 1 1   18    7    2 o   31.425   1.0449   9.9723   0.4643   9.7705   0.9231   10.176   0.9342   31.104   1.4839   31.746   1.4714 -0.6421967 2.089768 
1 1 1   18    7    3 o   27.757   1.0461   7.7389   0.4076   9.2645   0.8842   6.4340   0.7563   30.283   1.4599   25.230   1.4988 5.053507 2.092265 
1 1 1   18    7    4 o   51.107   1.3891   26.704   1.0009   28.722   1.9852   24.652   2.0186   53.106   1.8691   49.107   2.0553 3.999668 2.778130 
1 1 1   18    7    5 o   40.777   1.1954   16.685   0.6808   20.831   1.5348   13.380   1.2234   45.270   1.6952   36.284   1.6859 8.986153 2.390786 
1 1 1   18    7    6 o   9.1142   1.8161   0.6445   0.3338  -0.7229   0.7897   1.6460   0.5783   5.7967   2.7155   12.432   2.4121 -6.634961 3.632142 
1 1 1   18    7    7 o   31.841   1.0373   10.251   0.4667   10.833   0.9620   9.7038   0.9064   32.716   1.4703   30.966   1.4636 1.749847 2.074581 
1 1 1   18    7    8 o   8.3236   1.9592   0.6643   0.2808   0.3615   0.5561   0.9732   0.5672   7.1009   2.7470   9.5464   2.7942 -2.445493 3.918412 
1 1 1   18    7    9 o   8.0314   1.9167   0.5778   0.2723   0.2002   0.5060   1.0176   0.5895   6.3342   2.5650   9.7285   2.8488 -3.394382 3.833364 
1 1 1   18    7   10 o   10.330   2.2806   1.0912   0.3492   0.7841   0.5617   1.5960   0.9231   8.6931   2.8254   11.968   3.5808 -3.274725 4.561201 
1 1 1   18    7   11 o   30.484   1.1908   9.3565   0.5064   7.6351   0.9009   11.567   1.1567   27.344   1.6473   33.624   1.7200 -6.280291 2.381578 
1 1 1   18    7   12 o   14.843   1.8881   2.3086   0.3501   2.0520   0.5450   2.7693   0.9787   14.066   1.9372   15.620   3.2414 -1.554437 3.776146 
1 1 1   18    7   13 o   6.9664   2.2776  -0.1652   0.3669  -0.1724   0.4949  -0.1446   1.4180   5.1661   2.3147   8.7668   3.9232 -3.600717 4.555163 
1 1 1   18    7   14 o   25.282   1.8066   7.0349   0.6228   8.9253   1.2345   5.1105   1.2568   29.072   2.1232   21.493   2.9236 7.578402 3.613279 
1 1 1   18    8  -12 f   8.6761   2.4111   0.6505   0.4346   0.4949   0.8397   0.8175   0.9009   8.1815   3.3078   9.1707   3.5089 -0.9892159 4.822197 
1 1 1   18    8  -11 o   25.992   1.8272   7.2702   0.6701   6.7788   1.3457   7.7575   1.3346   25.043   2.6869   26.941   2.4769 -1.898796 3.654363 
1 1 1   18    8  -10 o   34.722   1.5745   12.213   0.7454   10.076   1.2401   15.432   1.8685   31.187   1.9882   38.258   2.4420 -7.070860 3.148952 
1 1 1   18    8   -9 o   8.5282   2.3627   0.5930   0.4101   0.5505   0.7452   0.6451   0.9120   8.1803   3.1768   8.8762   3.4982 -0.6959190 4.725377 
1 1 1   18    8   -8 o   9.3235   2.1947   0.8220   0.3741   0.1779   0.8341   1.3457   0.6784   7.6111   3.2072   11.036   2.9968 -3.424789 4.389434 
1 1 1   18    8   -7 o   30.055   1.2381   9.2349   0.5254   8.5471   1.0399   9.9374   1.0621   28.906   1.7988   31.205   1.7019 -2.298996 2.476266 
1 1 1   18    8   -6 o   28.179   1.2306   8.0536   0.4859   8.8085   1.0788   7.4349   0.8842   29.340   1.8385   27.019   1.6362 2.320457 2.461153 
1 1 1   18    8   -5 o   31.726   1.3186   10.356   0.5775   9.7260   1.2901   10.866   1.0455   30.756   2.0974   32.697   1.5987 -1.941032 2.637218 
1 1 1   18    8   -4 o   29.053   1.1673   8.5550   0.4771   9.0143   1.0288   8.1579   0.8897   29.755   1.7287   28.351   1.5692 1.404234 2.334675 
1 1 1   18    8   -3 o   18.145   2.0922   3.2887   0.4084   4.1373   1.4236   2.9473   0.5728   19.262   3.8314   17.027   1.6819 2.234442 4.184322 
1 1 1   18    8   -2 o   43.724   1.3171   19.291   0.8054   22.166   1.8184   17.005   1.4458   46.575   1.9522   40.873   1.7687 5.702003 2.634250 
1 1 1   18    8   -1 o   10.832   2.2249   1.2399   0.3443   1.4069   0.8897   1.1344   0.5617   11.410   3.5363   10.254   2.7009 1.155649 4.449776 
1 1 1   18    8    0 o   29.153   1.3023   8.8091   0.5227   6.5897   1.0510   11.005   1.0399   25.364   2.0719   32.942   1.5783 -7.578331 2.604566 
1 1 1   18    8    1 o   31.305   1.0904   9.8153   0.4774   11.539   1.0788   8.4470   0.8564   33.725   1.5994   28.884   1.4824 4.840799 2.180785 
1 1 1   18    8    2 o   41.270   1.2526   17.238   0.7270   14.937   1.3513   19.919   1.5737   38.308   1.7637   44.232   1.7790 -5.923641 2.505105 
1 1 1   18    8    3 f   29.478   1.2415   8.8578   0.5156   9.9485   1.0510   7.8075   1.0121   31.284   1.6798   27.673   1.8287 3.611485 2.483100 
1 1 1   18    8    4 o   24.097   1.2857   5.9691   0.4307   7.4294   0.8842   4.5822   0.8397   27.039   1.6350   21.155   1.9846 5.883703 2.571413 
1 1 1   18    8    5 o   26.185   1.3294   7.0196   0.4890   7.1347   0.9231   6.8900   1.0399   26.454   1.7448   25.916   2.0062 0.5374107 2.658805 
1 1 1   18    8    6 o   43.854   1.2511   19.649   0.7757   19.825   1.5348   19.469   1.5682   44.067   1.7414   43.641   1.7967 0.4260941 2.502134 
1 1 1   18    8    7 o   14.348   2.2855   2.1916   0.4123   1.9408   0.6339   2.6581   1.1789   13.462   2.4448   15.235   3.8622 -1.773110 4.570988 
1 1 1   18    8    8 o   34.492   1.1266   12.133   0.5490   12.367   1.0788   11.889   1.1177   34.850   1.5478   34.133   1.6373 0.7169304 2.253115 
1 1 1   18    8    9 o   21.143   1.3434   4.5682   0.3931   3.2865   0.7007   6.2060   0.8953   17.783   1.9700   24.502   1.8270 -6.718657 2.686819 
1 1 1   18    8   10 o   17.787   1.2987   3.2595   0.3266   3.1697   0.6395   3.3532   0.6673   17.540   1.8230   18.033   1.8503 -0.4926071 2.597443 
1 1 1   18    8   11 f   20.249   1.3069   4.1920   0.3687   5.0271   0.8508   3.5534   0.6506   21.964   1.9368   18.533   1.7553 3.430906 2.613884 
1 1 1   18    8   12 o   16.302   2.3311   3.7765   0.5751   5.6277   0.8286  -0.4226   1.8796   23.261   1.7810   9.3426   4.3086 13.91883 4.662199 
1 1 1   18    9   -9 o   10.213   2.4750   1.0257   0.4923   0.0500   1.0621   1.8685   0.9176   7.9164   3.4803   12.510   3.5198 -4.593734 4.949911 
1 1 1   18    9   -8 o   27.628   1.5041   8.0311   0.5856   8.1189   1.1233   7.9354   1.2234   27.855   2.0164   27.401   2.2324 0.4534454 3.008209 
1 1 1   18    9   -7 o   25.696   1.6320   6.7483   0.5782   5.0716   0.9898   9.1032   1.3902   21.995   2.2502   29.397   2.3645 -7.402445 3.264093 
1 1 1   18    9   -6 o   22.160   2.7765   5.9808   0.7453   4.3987   1.9074   6.9956   1.2234   18.539   5.0207   25.782   2.3726 -7.242468 5.553087 
1 1 1   18    9   -5 o   16.522   2.4822   3.3379   0.5553   2.0019   1.3457   4.2763   0.9454   12.921   4.3734   20.123   2.3489 -7.202610 4.964306 
1 1 1   18    9   -4 o   15.880   2.3404   2.7283   0.4731   3.5367   1.2957   2.2633   0.7452   17.387   3.8293   14.372   2.6920 3.015389 4.680797 
1 1 1   18    9   -3 o   19.744   1.3365   3.9682   0.3690   4.5822   0.8341   3.4811   0.6617   21.072   1.9793   18.417   1.7966 2.654995 2.673086 
1 1 1   18    9   -2 o   9.2512   2.4194   0.7904   0.4197   0.8286   0.8230   0.7507   0.8564   9.3304   3.3976   9.1720   3.4454 0.1583891 4.838847 
1 1 1   18    9   -1 o   29.391   1.3660   8.8982   0.5643   7.6518   1.1122   10.182   1.1455   27.251   2.0407   31.532   1.8165 -4.280993 2.732031 
1 1 1   18    9    0 o   14.358   2.4665   2.4242   0.4801   1.3680   1.4292   2.9584   0.7229   11.793   4.4465   16.922   2.1360 -5.129103 4.932921 
1 1 1   18    9    1 o   26.778   1.1770   7.3334   0.4360   5.2495   0.8175   9.7149   0.9342   22.644   1.8050   30.912   1.5111 -8.268099 2.354052 
1 1 1   18    9    2 o   19.963   1.6447   4.3636   0.4150   3.2198   1.0065   5.1661   0.7062   17.404   2.8917   22.521   1.5679 -5.117584 3.289408 
1 1 1   18    9    3 o   33.774   1.1725   11.633   0.5587   10.710   1.0621   12.657   1.1789   32.373   1.6405   35.175   1.6758 -2.802288 2.345078 
1 1 1   18    9    4 o   41.361   1.4800   17.454   0.8497   21.760   1.9964   14.264   1.4792   45.637   2.1872   37.084   1.9944 8.553715 2.959992 
1 1 1   18    9    5 o   24.197   1.3314   6.0836   0.4532   5.3941   0.9064   6.7732   0.9064   22.772   1.9903   25.622   1.7689 -2.849794 2.662714 
1 1 1   18    9    6 o   57.863   2.1482   36.173   1.7092   34.928   2.9918   37.831   3.9872   57.308   2.6102   58.418   3.4126 -1.109638 4.296435 
1 1 1   18    9    7 o   7.6258   2.1338   0.4201   0.3406   0.4393   0.6729   0.4004   0.6896   7.6546   3.0086   7.5970   3.0267 0.5760431E-01 4.267573 
1 1 1   18    9    8 o   12.094   1.9883   1.6339   0.3795   0.5394   0.7507   2.7527   0.7674   8.1104   3.1806   16.077   2.3867 -7.966149 3.976500 
1 1 1   18    9    9 o   11.236   2.2528   1.4662   0.3781   1.7294   0.7618   1.2067   0.7507   12.212   3.1101   10.259   3.2601 1.952567 4.505631 
1 1 1   18   10   -5 o   18.092   2.6127   0.0000   0.0000  ?   ?    3.5590   0.9454  ?   ?    18.092   2.6127      ?      ? 
1 1 1   18   10   -4 o   17.835   2.3541   0.0000   0.0000  ?   ?    3.3977   0.8397  ?   ?    17.835   2.3541      ?      ? 
1 1 1   18   10   -3 o   9.6748   2.4443   0.9989   0.4260   0.8453   0.8897   1.1400   0.8175   9.2686   3.5043   10.081   3.4086 -0.8122826 4.888648 
1 1 1   18   10   -2 o   23.137   2.7635   6.4482   0.8550   4.6601   1.7183   8.2190   1.7016   19.113   4.5536   27.161   3.1325 -8.047642 5.527054 
1 1 1   18   10   -1 o   12.354   3.0885   0.0000   0.0000  ?   ?    1.7517   0.7618  ?   ?    12.354   3.0885      ?      ? 
1 1 1   18   10    0 o   18.538   2.8162   3.9660   0.6449   4.6879   1.8907   3.5924   0.9787   18.848   4.9514   18.229   2.6845 0.6187820 5.632365 
1 1 1   18   10    1 o   26.023   1.6138   7.2426   0.5742   4.9325   1.0955   9.7872   1.2067   21.429   2.5562   30.617   1.9707 -9.188145 3.227637 
1 1 1   18   10    2 o   9.0734   2.3833   0.8003   0.3822   0.8675   1.0510   0.7618   0.6006   9.6363   3.7665   8.5105   2.9212 1.125801 4.766531 
1 1 1   18   10    3 o   9.7532   2.5320   0.9309   0.4503   1.5737   1.0899   0.4782   0.7674   11.540   3.9359   7.9669   3.1864 3.572564 5.064057 
1 1 1   18   10    4 o   11.731   3.2379   0.0000   0.0000  ?   ?    1.6071   0.7841  ?   ?    11.731   3.2379      ?      ? 
1 1 1   18   10    5 o   21.780   1.6910   5.0619   0.5134   5.4052   1.1567   4.7880   0.9231   22.310   2.5923   21.249   2.1721 1.060375 3.382001 
1 1 1   19    0  -20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0  -19 o   36.082   4.1958   14.520   2.9584   14.520   2.9584   14.520   2.9584   36.082   4.1958   36.082   4.1958 -0.000000 0.000000 
1 1 1   19    0  -18 o   6.9072   4.1092   0.6173   0.9732   0.6173   0.9732   0.6173   0.9732   6.9072   4.1092   6.9072   4.1092 -0.000000 0.000000 
1 1 1   19    0  -17 o   12.171   2.9552   1.7461   0.6228   1.7461   0.6228   1.7461   0.6228   12.171   2.9552   12.171   2.9552 -0.000000 0.000000 
1 1 1   19    0  -16 o   23.433   1.6296   5.6110   0.7563   5.6110   0.7563   5.6110   0.7563   23.433   1.6296   23.433   1.6296 -0.000000 0.000000 
1 1 1   19    0  -15 o   62.848   2.3252   40.100   2.9139   40.100   2.9139   40.100   2.9139   62.848   2.3252   62.848   2.3252 -0.000000 0.000000 
1 1 1   19    0  -14 o   58.805   2.2006   35.045   2.5803   35.045   2.5803   35.045   2.5803   58.805   2.2006   58.805   2.2006 -0.000000 0.000000 
1 1 1   19    0  -13 o   5.0140   3.0377   0.2614   0.5505   0.2614   0.5505   0.2614   0.5505   5.0140   3.0377   5.0140   3.0377 -0.000000 0.000000 
1 1 1   19    0  -12 o   46.718   2.2127   22.110   2.0575   22.110   2.0575   22.110   2.0575   46.718   2.2127   46.718   2.2127 -0.000000 0.000000 
1 1 1   19    0  -11 o   74.510   2.6117   56.182   3.8815   56.182   3.8815   56.182   3.8815   74.510   2.6117   74.510   2.6117 -0.000000 0.000000 
1 1 1   19    0  -10 o   7.2471   3.3066   0.7730   0.5172   0.7730   0.5172   0.7730   0.5172   7.2471   3.3066   7.2471   3.3066 -0.000000 0.000000 
1 1 1   19    0   -9 o   18.784   1.7143   3.6257   0.6339   3.6257   0.6339   3.6257   0.6339   18.784   1.7143   18.784   1.7143 -0.000000 0.000000 
1 1 1   19    0   -8 o   33.558   1.4727   11.350   0.9843   11.350   0.9843   11.350   0.9843   33.558   1.4727   33.558   1.4727 -0.000000 0.000000 
1 1 1   19    0   -7 o   27.630   1.8794   7.7630   1.0288   7.7630   1.0288   7.7630   1.0288   27.630   1.8794   27.630   1.8794 -0.000000 0.000000 
1 1 1   19    0   -6 o   8.9269   3.3716   1.0844   0.5617   1.0844   0.5617   1.0844   0.5617   8.9269   3.3716   8.9269   3.3716 -0.000000 0.000000 
1 1 1   19    0   -5 o   79.552   3.7896   64.434   6.0002   64.434   6.0002   64.434   6.0002   79.552   3.7896   79.552   3.7896 -0.000000 0.000000 
1 1 1   19    0   -4 o   18.514   2.0247   3.5590   0.7340   3.5590   0.7340   3.5590   0.7340   18.514   2.0247   18.514   2.0247 -0.000000 0.000000 
1 1 1   19    0   -3 o   41.852   2.2391   17.723   1.8629   17.723   1.8629   17.723   1.8629   41.852   2.2391   41.852   2.2391 -0.000000 0.000000 
1 1 1   19    0   -2 o   31.245   1.9467   9.8984   1.2067   9.8984   1.2067   9.8984   1.2067   31.245   1.9467   31.245   1.9467 -0.000000 0.000000 
1 1 1   19    0   -1 o   43.459   2.3953   19.124   2.0687   19.124   2.0687   19.124   2.0687   43.459   2.3953   43.459   2.3953 -0.000000 0.000000 
1 1 1   19    0    0 o   19.852   2.0122   4.0706   0.7841   4.0706   0.7841   4.0706   0.7841   19.852   2.0122   19.852   2.0122 -0.000000 0.000000 
1 1 1   19    0    1 o   75.600   3.7826   58.078   5.6888   58.078   5.6888   58.078   5.6888   75.600   3.7826   75.600   3.7826 -0.000000 0.000000 
1 1 1   19    0    2 o   19.643   1.9161   3.9761   0.7396   3.9761   0.7396   3.9761   0.7396   19.643   1.9161   19.643   1.9161 -0.000000 0.000000 
1 1 1   19    0    3 o   51.249   2.0032   26.453   2.0464   26.453   2.0464   26.453   2.0464   51.249   2.0032   51.249   2.0032 -0.000000 0.000000 
1 1 1   19    0    4 o   63.184   2.4548   40.272   3.0919   40.272   3.0919   40.272   3.0919   63.184   2.4548   63.184   2.4548 -0.000000 0.000000 
1 1 1   19    0    5 o   13.059   1.5483   1.7795   0.3948   1.7795   0.3948   1.7795   0.3948   13.059   1.5483   13.059   1.5483 -0.000000 0.000000 
1 1 1   19    0    6 o   61.059   2.3712   37.631   2.8861   37.631   2.8861   37.631   2.8861   61.059   2.3712   61.059   2.3712 -0.000000 0.000000 
1 1 1   19    0    7 o   77.109   2.6536   60.041   4.0817   60.041   4.0817   60.041   4.0817   77.109   2.6536   77.109   2.6536 -0.000000 0.000000 
1 1 1   19    0    8 o   66.115   2.3277   44.104   3.0696   44.104   3.0696   44.104   3.0696   66.115   2.3277   66.115   2.3277 -0.000000 0.000000 
1 1 1   19    0    9 o   33.317   1.4243   11.183   0.9454   11.183   0.9454   11.183   0.9454   33.317   1.4243   33.317   1.4243 -0.000000 0.000000 
1 1 1   19    0   10 o   34.800   1.4274   12.201   0.9898   12.201   0.9898   12.201   0.9898   34.800   1.4274   34.800   1.4274 -0.000000 0.000000 
1 1 1   19    0   11 o   12.025   1.7519   1.5070   0.4059   1.5070   0.4059   1.5070   0.4059   12.025   1.7519   12.025   1.7519 -0.000000 0.000000 
1 1 1   19    0   12 o   17.425   1.5221   3.1141   0.5227   3.1141   0.5227   3.1141   0.5227   17.425   1.5221   17.425   1.5221 -0.000000 0.000000 
1 1 1   19    0   13 o   53.158   1.8987   28.511   2.0131   28.511   2.0131   28.511   2.0131   53.158   1.8987   53.158   1.8987 -0.000000 0.000000 
1 1 1   19    0   14 o   14.054   2.8870   2.2299   0.7174   2.2299   0.7174   2.2299   0.7174   14.054   2.8870   14.054   2.8870 -0.000000 0.000000 
1 1 1   19    0   15 o   39.484   1.6541   15.760   1.3013   15.760   1.3013   15.760   1.3013   39.484   1.6541   39.484   1.6541 -0.000000 0.000000 
1 1 1   19    0   16 o   9.5713   4.2152   1.3680   0.8397   1.3680   0.8397   1.3680   0.8397   9.5713   4.2152   9.5713   4.2152 -0.000000 0.000000 
1 1 1   19    0   17 o   23.711   1.9486   5.7945   0.9120   5.7945   0.9120   5.7945   0.9120   23.711   1.9486   23.711   1.9486 -0.000000 0.000000 
1 1 1   19    0   18 o   13.808   3.7125   2.3411   0.8842   2.3411   0.8842   2.3411   0.8842   13.808   3.7125   13.808   3.7125 -0.000000 0.000000 
1 1 1   19    0   19 o   29.156   3.6434   9.0977   2.1521   9.0977   2.1521   9.0977   2.1521   29.156   3.6434   29.156   3.6434 -0.000000 0.000000 
1 1 1   19    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1  -20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1  -19 o   10.858   3.0336   0.9761   0.6981   0.3059   1.2846   1.7739   1.5293   9.1725   3.9267   12.543   4.6251 -3.370226 6.067205 
1 1 1   19    1  -18 o   13.706   3.0220   2.1480   0.6110   2.1743   0.9231   2.0965   1.8073   13.849   3.3618   13.564   5.0229 0.2856169 6.044086 
1 1 1   19    1  -17 o   29.242   1.4189   8.8439   0.5800   9.6927   1.1122   7.9187   1.2123   30.792   1.8059   27.691   2.1889 3.101078 2.837747 
1 1 1   19    1  -16 o   27.073   1.1912   7.3931   0.4527   6.2004   0.8341   8.8085   0.9898   24.701   1.6884   29.444   1.6809 -4.742304 2.382501 
1 1 1   19    1  -15 o   33.165   1.1205   11.157   0.5254   10.838   1.0399   11.483   1.0621   32.684   1.5908   33.647   1.5784 -0.9623566 2.240966 
1 1 1   19    1  -14 o   19.965   1.3127   4.0048   0.3674   4.7212   0.8175   3.4200   0.6673   21.565   1.8954   18.365   1.8168 3.199619 2.625497 
1 1 1   19    1  -13 o   22.061   1.4277   4.8066   0.4322   6.8344   1.0399   3.3644   0.7396   25.932   2.0050   18.191   2.0329 7.741764 2.855332 
1 1 1   19    1  -12 o   42.147   1.3098   17.877   0.7777   19.563   1.6683   16.405   1.4570   43.990   1.8962   40.303   1.8075 3.687538 2.619663 
1 1 1   19    1  -11 o   29.946   1.0892   9.0339   0.4601   9.9540   0.9342   8.1412   0.9064   31.456   1.4850   28.435   1.5939 3.021132 2.178427 
1 1 1   19    1  -10 o   53.825   1.4528   29.285   1.1052   30.502   2.2132   28.072   2.2077   54.953   2.0138   52.697   2.0947 2.256023 2.905693 
1 1 1   19    1   -9 o   39.003   1.1763   15.185   0.6402   13.941   1.1455   16.761   1.4514   37.228   1.5386   40.778   1.7796 -3.550510 2.352507 
1 1 1   19    1   -8 o   42.924   1.2588   17.409   0.7066   13.669   1.0955   24.207   1.9908   36.878   1.4853   48.969   2.0327 -12.09113 2.517533 
1 1 1   19    1   -7 o   98.780   2.8166  100.687   3.9269  103.934   7.6852   97.294   8.0300  100.527   3.8224   97.033   4.1378 3.494461 5.633135 
1 1 1   19    1   -6 o   70.699   2.0467   50.837   2.0409   51.533   3.9371   50.087   4.2374   71.253   2.7628   70.145   3.0205 1.107994 4.093434 
1 1 1   19    1   -5 o   8.7811   2.0296   0.7044   0.2989   0.3503   0.5450   1.1344   0.6617   7.1209   2.7278   10.441   3.0059 -3.320469 4.059112 
1 1 1   19    1   -4 o   53.043   1.6844   28.396   1.2624   27.193   2.4468   29.679   2.6081   51.889   2.3577   54.197   2.4061 -2.308662 3.368710 
1 1 1   19    1   -3 o   33.257   1.3671   11.070   0.6396   12.329   1.3902   9.9985   1.1845   34.991   1.9866   31.523   1.8788 3.468065 2.734261 
1 1 1   19    1   -2 o   53.876   1.8631   29.234   1.4121   26.876   2.6192   31.992   3.0641   51.553   2.5403   56.199   2.7261 -4.645767 3.726223 
1 1 1   19    1   -1 o   41.870   1.5189   17.659   0.8987   18.223   1.8518   17.128   1.7461   42.515   2.1778   41.226   2.1177 1.288601 3.037714 
1 1 1   19    1    0 o   12.090   1.6408   1.4700   0.2575   1.3402   0.4171   1.6794   0.6729   11.544   1.8064   12.636   2.7396 -1.091595 3.281550 
1 1 1   19    1    1 o   62.188   1.9727   39.016   1.7271   44.610   3.7036   34.127   3.2365   66.346   2.7911   58.030   2.7886 8.315403 3.945452 
1 1 1   19    1    2 o   68.263   2.1834   46.882   2.0596   43.503   3.5924   51.422   4.8269   65.529   2.7410   70.998   3.3993 -5.468437 4.366766 
1 1 1   19    1    3 o   31.590   1.0809   10.004   0.4815   11.222   1.0065   8.8863   0.9231   33.433   1.5053   29.747   1.5516 3.685534 2.161809 
1 1 1   19    1    4 o   40.044   1.1640   15.921   0.6495   14.203   1.1511   18.145   1.4903   37.607   1.5304   42.480   1.7541 -4.872795 2.327925 
1 1 1   19    1    5 o   89.113   2.1665   80.587   2.7214   75.601   5.1272   86.228   5.8000   86.230   2.9730   91.997   3.1523 -5.767235 4.333068 
1 1 1   19    1    6 f   65.404   1.7103   41.261   1.4862   54.063   4.0039   33.705   2.3634   72.989   2.7428   57.818   2.0438 15.17062 3.420523 
1 1 1   19    1    7 o   64.040   1.5865   41.097   1.4252   46.083   3.1586   36.997   2.5970   67.526   2.3388   60.554   2.1443 6.971489 3.173027 
1 1 1   19    1    8 o   69.281   1.8168   48.347   1.7537   52.567   3.9872   45.032   3.1308   71.874   2.7737   66.687   2.3474 5.186562 3.633697 
1 1 1   19    1    9 f   44.049   1.1931   19.276   0.7332   16.627   1.3013   22.694   1.6794   40.646   1.6007   47.452   1.7696 -6.806381 2.386132 
1 1 1   19    1   10 o   20.772   0.9657   4.3280   0.2832   3.9594   0.5450   4.7268   0.5895   19.852   1.3726   21.692   1.3587 -1.839710 1.931355 
1 1 1   19    1   11 o   71.031   1.7518   51.253   1.7584   49.298   3.4144   53.329   3.6257   69.648   2.4512   72.415   2.5034 -2.767021 3.503661 
1 1 1   19    1   12 o   38.814   1.1876   14.955   0.6389   13.152   1.1122   17.389   1.5014   36.135   1.5389   41.494   1.8092 -5.358818 2.375214 
1 1 1   19    1   13 o   9.9172   1.7335   1.0139   0.2346   0.8063   0.3948   1.3179   0.5783   8.7262   2.2488   11.108   2.6388 -2.382084 3.467018 
1 1 1   19    1   14 o   45.784   1.2150   21.196   0.7855   20.336   1.5070   22.132   1.6405   44.828   1.6809   46.741   1.7549 -1.912872 2.430015 
1 1 1   19    1   15 o   19.879   1.0888   3.9971   0.3042   3.8760   0.5672   4.1373   0.6562   19.570   1.4492   20.188   1.6252 -0.6180038 2.177529 
1 1 1   19    1   16 o   19.314   1.4606   3.8531   0.3454   3.9316   0.5338   3.7091   0.9787   19.726   1.3532   18.902   2.5889 0.8233318 2.921185 
1 1 1   19    1   17 o   9.1308   2.4782   0.6315   0.4538   0.2614   0.8341   1.0733   0.9954   7.8420   3.2500   10.420   3.7422 -2.577573 4.956446 
1 1 1   19    1   18 o   23.705   2.8554   6.9392   0.8416   9.1866   1.4959   4.0483   1.9241   29.526   2.5332   17.883   5.1181 11.64222 5.710710 
1 1 1   19    1   19 f   8.6914   2.6014   0.2167   0.5672   0.7452   1.1289  -0.3170   1.1400   9.6666   3.8653   7.7161   3.4826 1.950459 5.202789 
1 1 1   19    1   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2  -19 o   17.050   5.0564   4.0150   1.8462   4.0150   1.8462  ?   ?    17.050   5.0564  ?   ?       ?      ? 
1 1 1   19    2  -18 o   11.634   2.9454   1.4866   0.6172   1.7016   1.2401   1.2735   1.2290   12.185   4.1961   11.084   4.1345 1.101688 5.890770 
1 1 1   19    2  -17 o   29.635   1.4031   9.1782   0.5745   8.1857   1.2512   10.021   1.0621   28.007   2.2338   31.264   1.6987 -3.257368 2.806279 
1 1 1   19    2  -16 o   35.641   1.1803   12.932   0.5942   12.223   1.1455   13.697   1.2345   34.633   1.6539   36.648   1.6843 -2.015614 2.360514 
1 1 1   19    2  -15 o   44.621   1.1747   20.179   0.7370   19.419   1.3735   21.059   1.5904   43.755   1.5696   45.488   1.7482 -1.733562 2.349419 
1 1 1   19    2  -14 o   32.839   1.1573   10.874   0.5341   12.507   1.1678   9.4981   0.9843   35.087   1.6642   30.592   1.6087 4.494209 2.314597 
1 1 1   19    2  -13 f   40.140   1.1160   16.165   0.6257   14.842   1.1233   17.828   1.4125   38.333   1.4652   41.946   1.6837 -3.612885 2.231930 
1 1 1   19    2  -12 o   8.1776   1.8330   0.5916   0.2331   0.2502   0.3726   1.1622   0.6228   5.9153   2.2585   10.440   2.8876 -4.524605 3.665960 
1 1 1   19    2  -11 o   21.988   1.1759   4.7208   0.3520   3.1197   0.5950   7.0401   0.8619   17.571   1.6932   26.405   1.6321 -8.834328 2.351744 
1 1 1   19    2  -10 o   10.751   1.7193   1.1626   0.2969   0.2058   0.5672   2.2132   0.6228   6.7197   2.7178   14.783   2.1066 -8.062847 3.438681 
1 1 1   19    2   -9 f   44.429   1.2693   19.631   0.7792   17.734   1.3513   22.216   1.8407   41.966   1.6100   46.892   1.9627 -4.926113 2.538547 
1 1 1   19    2   -8 f   66.373   1.8438   44.783   1.7300   43.692   3.3866   45.922   3.5367   65.557   2.5829   67.189   2.6320 -1.631073 3.687639 
1 1 1   19    2   -7 o   48.500   1.4957   23.825   1.0226   22.583   2.0965   25.007   1.9964   47.237   2.2191   49.762   2.0059 -2.525471 2.991324 
1 1 1   19    2   -6 o   33.730   1.2087   10.139   0.5165   5.9113   0.7674   18.840   1.5793   24.237   1.5832   43.224   1.8269 -18.98742 2.417410 
1 1 1   19    2   -5 f   19.615   1.5203   3.9981   0.3967   2.3189   0.7563   5.8501   0.8341   15.123   2.5004   24.107   1.7301 -8.983665 3.040595 
1 1 1   19    2   -4 o   35.058   1.1264   12.303   0.5562   13.374   1.1956   11.372   1.0399   36.473   1.6390   33.643   1.5455 2.830498 2.252753 
1 1 1   19    2   -3 o   52.942   1.4722   28.245   1.1015   27.243   2.1410   29.306   2.2689   51.981   2.0594   53.904   2.1045 -1.922573 2.944495 
1 1 1   19    2   -2 o   98.646   2.8051  100.374   3.9079  106.825   7.8465   93.974   7.7853  101.891   3.8504   95.401   4.0803 6.490189 5.610239 
1 1 1   19    2   -1 o   23.543   1.2652   5.5769   0.4212   5.5053   0.8341   5.6499   0.8508   23.390   1.7831   23.695   1.7954 -0.3041363 2.530371 
1 1 1   19    2    0 o   22.965   1.1909   5.3736   0.3781   6.7899   0.7674   3.9983   0.7452   26.002   1.4757   19.927   1.8697 6.074419 2.381894 
1 1 1   19    2    1 o   71.643   2.0516   52.057   2.0611   50.615   3.8037   53.763   4.4988   70.643   2.6922   72.642   3.0965 -1.998802 4.103207 
1 1 1   19    2    2 o   32.447   1.2784   10.258   0.5584   8.8029   0.9120   12.557   1.4403   29.601   1.5405   35.292   2.0405 -5.690754 2.556707 
1 1 1   19    2    3 f   43.930   1.2984   19.445   0.7991   23.545   1.6738   15.698   1.5293   48.383   1.7298   39.478   1.9369 8.904995 2.596838 
1 1 1   19    2    4 o   22.796   1.1725   5.2073   0.3768   4.7101   0.7118   5.7667   0.8008   21.645   1.6443   23.947   1.6719 -2.302778 2.345002 
1 1 1   19    2    5 o   57.068   1.5997   32.122   1.2575   39.866   3.0474   26.681   2.1410   62.730   2.4290   51.407   2.0824 11.32295 3.199401 
1 1 1   19    2    6 o   31.871   1.0497   10.098   0.4672   8.9364   0.8341   11.578   1.0621   29.820   1.3986   33.922   1.5656 -4.101200 2.099316 
1 1 1   19    2    7 o   41.117   1.1180   16.938   0.6472   15.648   1.2067   18.429   1.3958   39.445   1.5296   42.789   1.6310 -3.344429 2.236045 
1 1 1   19    2    8 o   36.969   1.0582   13.732   0.5528   13.179   1.0733   14.319   1.1400   36.204   1.4822   37.734   1.5106 -1.529369 2.116311 
1 1 1   19    2    9 o   53.680   1.4597   28.926   1.0929   31.469   2.4746   26.915   1.9574   55.730   2.2202   51.631   1.8956 4.098785 2.919343 
1 1 1   19    2   10 o   51.814   1.4034   27.171   1.0270   27.844   2.0131   26.470   2.0965   52.489   1.9176   51.139   2.0498 1.349350 2.806899 
1 1 1   19    2   11 o   72.939   1.9830   54.137   2.0200   61.710   4.5878   48.180   3.6090   77.326   2.9665   68.552   2.6323 8.773827 3.966040 
1 1 1   19    2   12 o   62.402   1.4820   39.641   1.3065   42.313   2.6526   37.047   2.5747   64.495   2.0564   60.309   2.1346 4.186352 2.964012 
1 1 1   19    2   13 o   27.130   1.1334   7.4098   0.4328   6.5674   0.8063   8.3859   0.9342   25.478   1.5824   28.781   1.6230 -3.303322 2.266728 
1 1 1   19    2   14 f   23.478   1.1540   5.6188   0.3737   7.5406   0.8008   3.9371   0.7007   27.292   1.4670   19.664   1.7816 7.628237 2.307915 
1 1 1   19    2   15 o   31.780   1.2456   10.326   0.5544   10.933   1.0510   9.6482   1.1734   32.821   1.6011   30.738   1.9086 2.083279 2.491290 
1 1 1   19    2   16 o   22.129   1.7801   5.8831   0.4293   8.0856   0.7396   2.8361   1.0232   28.267   1.3082   15.992   3.3110 12.27550 3.560104 
1 1 1   19    2   17 o   29.650   1.2406   9.1570   0.5044   10.143   0.9231   7.9688   1.1122   31.555   1.4627   27.746   2.0042 3.808350 2.481205 
1 1 1   19    2   18 o   15.292   2.9581   2.4640   0.5416   1.7851   0.7563   4.1762   1.9074   12.595   3.0339   17.990   5.0791 -5.395680 5.916260 
1 1 1   19    2   19 o   16.552   2.7467   3.3537   0.6357   4.0762   1.3235   2.6859   1.2234   18.444   3.7184   14.660   4.0437 3.783970 5.493477 
1 1 1   19    3  -18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3  -17 o   7.9096   2.5401  -0.3827   0.6183  -0.3448   1.2067  -0.4226   1.2679   7.8650   3.5646   7.9542   3.6198 -0.8921099E-01 5.080264 
1 1 1   19    3  -16 o   7.9188   2.2668   0.3087   0.4017   0.8453   0.8953  -0.1279   0.7285   9.3949   3.5240   6.4427   2.8523 2.952199 4.533678 
1 1 1   19    3  -15 o   15.216   2.2611   2.5647   0.4710   2.4134   0.9676   2.7082   0.9176   14.699   3.3628   15.734   3.0237 -1.035100 4.522292 
1 1 1   19    3  -14 o   22.374   1.5390   5.2053   0.4791   4.3876   0.9898   5.9724   0.9287   20.583   2.4046   24.165   1.9215 -3.582241 3.078023 
1 1 1   19    3  -13 o   22.985   1.3889   5.2569   0.4368   6.4284   1.0788   4.4599   0.7340   25.031   2.1549   20.939   1.7528 4.092152 2.777763 
1 1 1   19    3  -12 o   23.147   1.1123   5.4453   0.3624   5.7111   0.7007   5.1605   0.7507   23.752   1.4750   22.541   1.6653 1.211407 2.224547 
1 1 1   19    3  -11 o   33.928   1.1572   11.696   0.5513   10.694   1.1400   12.634   1.0677   32.485   1.7546   35.371   1.5093 -2.885548 2.314435 
1 1 1   19    3  -10 o   38.478   1.1430   14.446   0.5914   12.228   0.9620   17.984   1.5348   34.834   1.3809   42.123   1.8218 -7.289017 2.286041 
1 1 1   19    3   -9 o   29.022   1.0927   7.9065   0.4178   5.7277   0.6506   11.817   1.1678   23.852   1.3639   34.193   1.7076 -10.34198 2.185462 
1 1 1   19    3   -8 o   39.160   1.2271   15.438   0.6777   16.316   1.4347   14.653   1.2846   40.202   1.7844   38.118   1.6850 2.084114 2.454205 
1 1 1   19    3   -7 o   60.842   1.7107   37.179   1.4532   32.809   2.5914   42.758   3.3087   56.874   2.2782   64.810   2.5527 -7.935932 3.421424 
1 1 1   19    3   -6 o   12.093   1.7383   1.5820   0.2811   1.1177   0.6506   1.9352   0.4949   10.333   2.9825   13.853   1.7864 -3.520268 3.476530 
1 1 1   19    3   -5 o   25.542   1.0583   6.5687   0.3807   5.7556   0.7452   7.4183   0.7785   23.918   1.5577   27.167   1.4329 -3.248583 2.116533 
1 1 1   19    3   -4 o   11.847   1.7770   1.4439   0.2682   1.4792   0.7340   1.4236   0.4226   11.809   3.0773   11.886   1.7779 -0.7718277E-01 3.553936 
1 1 1   19    3   -3 o   44.630   1.2970   20.050   0.8174   18.924   1.5682   21.276   1.7072   43.328   1.8097   45.932   1.8584 -2.604061 2.593933 
1 1 1   19    3   -2 o   35.750   1.1529   12.516   0.5686   9.6426   0.9732   16.555   1.3680   30.957   1.5718   40.544   1.6871 -9.586512 2.305794 
1 1 1   19    3   -1 o   55.083   1.7184   30.776   1.3377   31.736   2.7527   29.868   2.6025   55.908   2.4618   54.258   2.3983 1.649929 3.436841 
1 1 1   19    3    0 o   11.527   1.9973   1.4159   0.3264   1.1066   0.6729   1.7072   0.6339   10.316   3.0510   12.739   2.5784 -2.422266 3.994542 
1 1 1   19    3    1 o   30.775   1.1903   9.5210   0.5095   9.3701   0.9176   9.7094   1.1455   30.524   1.5030   31.027   1.8461 -0.5028362 2.380561 
1 1 1   19    3    2 o   18.172   1.4049   3.3579   0.3538   4.3208   0.7396   2.4746   0.6784   20.704   1.7861   15.639   2.1690 5.065035 2.809782 
1 1 1   19    3    3 o   16.766   1.3236   2.7855   0.3053   2.4802   0.5227   3.2142   0.7340   15.695   1.6652   17.836   2.0578 -2.140631 2.647137 
1 1 1   19    3    4 o   22.531   1.1266   5.1310   0.3533   5.3496   0.6506   4.8714   0.7730   23.074   1.4099   21.989   1.7576 1.084732 2.253237 
1 1 1   19    3    5 o   42.129   1.3420   17.907   0.7949   17.878   1.4959   17.940   1.6961   42.116   1.7759   42.141   2.0124 -0.2501297E-01 2.683918 
1 1 1   19    3    6 o   34.464   1.0111   11.832   0.4887   10.160   0.8897   13.869   1.0844   31.792   1.3993   37.136   1.4600 -5.344257 2.022292 
1 1 1   19    3    7 o   24.222   0.9604   5.9032   0.3280   5.2773   0.6451   6.5508   0.6673   22.910   1.4078   25.534   1.3067 -2.624535 1.920789 
1 1 1   19    3    8 o   38.312   1.1408   14.790   0.6155   14.837   1.3013   14.748   1.1678   38.354   1.6964   38.270   1.5257 0.8407211E-01 2.281562 
1 1 1   19    3    9 o   13.950   1.0796   1.9602   0.2116   2.0019   0.4560   1.9241   0.3948   14.081   1.6191   13.820   1.4285 0.2619343 2.159220 
1 1 1   19    3   10 o   24.411   1.1072   6.0182   0.3804   6.9289   0.7897   5.1717   0.7340   26.201   1.5069   22.620   1.6226 3.581612 2.214362 
1 1 1   19    3   11 o   31.365   1.0432   9.9896   0.4587   11.300   0.9064   8.6472   0.9287   33.483   1.3536   29.247   1.5876 4.235592 2.086328 
1 1 1   19    3   12 o   40.715   1.1691   16.839   0.6728   17.244   1.3346   16.427   1.3569   41.222   1.6188   40.208   1.6873 1.014267 2.338284 
1 1 1   19    3   13 o   13.702   1.5310   1.9794   0.2826   2.2411   0.5338   1.6850   0.6006   14.836   1.7991   12.568   2.4776 2.268805 3.061915 
1 1 1   19    3   14 o   20.757   1.2816   4.3074   0.3560   3.9427   0.5839   4.8769   0.9120   19.723   1.4802   21.791   2.0926 -2.068020 2.563163 
1 1 1   19    3   15 o   20.975   1.6747   4.8689   0.4402   6.7343   0.8508   2.8694   0.9120   25.702   1.6552   16.248   2.9119 9.453890 3.349436 
1 1 1   19    3   16 o   20.953   1.6568   4.7154   0.4216   4.9381   0.6562   4.3153   1.1789   21.980   1.4927   19.926   2.9583 2.054487 3.313562 
1 1 1   19    3   17 o   10.652   2.4199   1.1393   0.4151   1.5515   0.5617  -0.0278   1.5904   11.916   2.4408   9.3874   4.1791 2.528491 4.839701 
1 1 1   19    3   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    4  -16 o   20.656   2.7979   5.6323   0.7094   3.1530   1.8629   7.1569   1.1455   15.267   5.1456   26.044   2.1992 -10.77735 5.595891 
1 1 1   19    4  -15 o   10.093   2.9991   0.5773   0.7223   0.8842   1.2345   0.1446   1.7406   10.176   4.0511   10.011   4.4234 0.1646938 5.998151 
1 1 1   19    4  -14 o   6.2921   2.0290  -0.4147   0.3983  -0.5728   0.8786  -0.2836   0.7285   6.3892   2.9463   6.1949   2.7906 0.1943331 4.058093 
1 1 1   19    4  -13 o   10.427   2.4439   1.1352   0.4277   0.8453   0.8842   1.4069   0.8286   9.5452   3.5171   11.308   3.3943 -1.763235 4.887882 
1 1 1   19    4  -12 o   27.597   1.3784   7.9018   0.5190   5.2829   0.9954   10.755   1.0844   22.664   2.1960   32.529   1.6668 -9.864681 2.756893 
1 1 1   19    4  -11 o   14.358   1.7442   2.1964   0.3381   1.8407   0.7174   2.5135   0.6395   13.043   2.8295   15.672   2.0402 -2.629704 3.488381 
1 1 1   19    4  -10 o   22.742   1.2825   5.2732   0.4114   5.7889   0.8341   4.7713   0.8119   23.855   1.7483   21.629   1.8768 2.225994 2.565002 
1 1 1   19    4   -9 o   37.071   1.1267   13.867   0.5888   14.597   1.2512   13.218   1.1122   37.976   1.6474   36.166   1.5376 1.810406 2.253458 
1 1 1   19    4   -8 o   38.366   1.1424   14.848   0.6185   15.671   1.3013   14.102   1.1789   39.368   1.6527   37.364   1.5776 2.003407 2.284783 
1 1 1   19    4   -7 o   27.128   1.0987   7.3269   0.4160   8.7751   0.9509   6.2004   0.7396   29.467   1.6135   24.789   1.4918 4.678482 2.197497 
1 1 1   19    4   -6 f   27.651   1.1495   7.6805   0.4468   6.4952   0.8341   9.0476   0.9620   25.362   1.6445   29.940   1.6066 -4.577999 2.299001 
1 1 1   19    4   -5 o   13.674   1.8166   2.1213   0.3176   1.1845   0.7507   2.8083   0.5505   10.660   3.2372   16.687   1.6496 -6.026927 3.633219 
1 1 1   19    4   -4 o   43.396   1.2821   19.009   0.7867   18.740   1.5515   19.285   1.5960   43.088   1.8004   43.705   1.8259 -0.6162224 2.564204 
1 1 1   19    4   -3 o   35.713   1.1644   12.669   0.5806   10.571   1.0343   15.354   1.3235   32.398   1.5963   39.027   1.6956 -6.628902 2.328770 
1 1 1   19    4   -2 o   60.945   1.6823   37.716   1.4498   38.270   2.9362   37.175   2.8639   61.383   2.3917   60.508   2.3665 0.8751411 3.364626 
1 1 1   19    4   -1 o   37.302   1.1902   13.957   0.6252   12.629   1.1678   15.487   1.3457   35.406   1.6491   39.197   1.7166 -3.790569 2.380442 
1 1 1   19    4    0 o   39.218   1.3198   15.439   0.7224   14.620   1.3013   16.460   1.6238   38.085   1.7083   40.350   2.0121 -2.265144 2.639518 
1 1 1   19    4    1 o   37.462   1.2934   13.675   0.6536   11.506   1.0677   17.100   1.6850   33.805   1.5792   41.118   2.0489 -7.312431 2.586889 
1 1 1   19    4    2 o   15.292   1.6641   2.3784   0.3579   2.2911   0.7507   2.4579   0.6840   15.008   2.5011   15.575   2.1958 -0.5669861 3.328207 
1 1 1   19    4    3 o   20.198   1.3412   4.2798   0.3536   6.5007   0.7452   2.2744   0.6729   25.420   1.4657   14.976   2.2465 10.44439 2.682364 
1 1 1   19    4    4 o   34.006   1.1786   11.582   0.5618   10.699   1.0232   12.657   1.2456   32.594   1.5696   35.418   1.7585 -2.824394 2.357135 
1 1 1   19    4    5 o   11.463   1.8170   1.2735   0.3259   2.6025   0.7563   0.2669   0.5728   15.993   2.3644   6.9334   2.7597 9.060062 3.634007 
1 1 1   19    4    6 o   23.518   1.0863   5.5652   0.3604   5.2495   0.6840   5.9168   0.7618   22.820   1.4987   24.217   1.5730 -1.397131 2.172642 
1 1 1   19    4    7 o   21.260   1.0001   4.4261   0.2887   5.3997   0.7285   3.7870   0.4782   23.121   1.5754   19.400   1.2326 3.720350 2.000264 
1 1 1   19    4    8 o   42.619   1.0682   18.214   0.6359   19.652   1.4292   17.061   1.1455   44.095   1.6205   41.143   1.3922 2.952862 2.136408 
1 1 1   19    4    9 o   25.289   1.1742   6.5710   0.4103   5.4719   0.8675   7.5573   0.7785   23.211   1.8687   27.367   1.4224 -4.155514 2.348482 
1 1 1   19    4   10 o   21.827   1.7718   4.9106   0.4747   4.8602   0.7285   5.0048   1.3624   21.875   1.6651   21.778   3.1280 0.9740639E-01 3.543549 
1 1 1   19    4   11 o   16.443   1.4035   2.7678   0.3245   2.8416   0.6173   2.6859   0.6840   16.698   1.8483   16.188   2.1127 0.5104752 2.807097 
1 1 1   19    4   12 o   15.468   1.3349   2.4375   0.2907   2.3467   0.5450   2.5413   0.6228   15.175   1.7956   15.761   1.9758 -0.5857897 2.669828 
1 1 1   19    4   13 o   21.572   1.2252   4.6843   0.3653   4.2319   0.6339   5.2996   0.8619   20.403   1.5536   22.742   1.8951 -2.338787 2.450488 
1 1 1   19    4   14 o   10.741   1.9209   1.2283   0.3535   2.0353   0.5728  -0.0723   0.9231   14.049   2.0385   7.4335   3.2564 6.615211 3.841858 
1 1 1   19    4   15 o   28.439   1.5275   8.2542   0.5511   7.7130   0.8564   9.2311   1.5459   27.454   1.5597   29.424   2.6270 -1.970612 3.055082 
1 1 1   19    4   16 o   28.646   1.6378   8.9110   0.6225   9.9819   1.0899   7.4850   1.4514   31.054   1.7549   26.239   2.7657 4.814777 3.275506 
1 1 1   19    5  -15 o   11.977   2.5871   1.7122   0.4952   1.2345   1.0399   2.1465   0.9454   10.528   3.8206   13.426   3.4893 -2.898096 5.174144 
1 1 1   19    5  -14 o   29.202   1.7795   9.0148   0.7274   7.2014   1.3569   11.111   1.5682   25.985   2.6109   32.420   2.4186 -6.435215 3.558968 
1 1 1   19    5  -13 o   31.448   1.7468   10.402   0.7696   8.5972   1.4014   12.601   1.7072   28.457   2.4622   34.439   2.4786 -5.981722 3.493678 
1 1 1   19    5  -12 o   17.722   2.3029   3.5282   0.5354   2.8416   1.2345   4.0539   0.9454   15.713   3.9336   19.730   2.3957 -4.017448 4.605724 
1 1 1   19    5  -11 o   17.204   2.3988   3.1119   0.5252   3.8926   1.4514   2.6692   0.8230   18.429   4.0478   15.979   2.5753 2.450276 4.797578 
1 1 1   19    5  -10 o   24.463   1.3700   6.1118   0.4734   5.8390   0.9120   6.4062   0.9843   23.905   1.9076   25.022   1.9668 -1.117311 2.739948 
1 1 1   19    5   -9 o   10.640   2.2078   1.2193   0.3545   1.3291   0.7174   1.1122   0.7007   11.063   3.1121   10.217   3.1324 0.8468103 4.415552 
1 1 1   19    5   -8 o   20.280   1.3571   4.1945   0.3888   4.4710   0.8063   3.9371   0.7507   20.923   1.9270   19.637   1.9115 1.285521 2.714222 
1 1 1   19    5   -7 o   40.573   1.2274   16.639   0.6948   17.717   1.5626   15.776   1.2512   41.695   1.8739   39.450   1.5858 2.244759 2.454817 
1 1 1   19    5   -6 o   43.646   1.1614   19.213   0.7139   20.748   1.5348   17.878   1.3346   45.252   1.6959   42.040   1.5873 3.211548 2.322834 
1 1 1   19    5   -5 o   47.860   1.2532   23.209   0.8480   22.572   1.6905   23.851   1.7016   47.194   1.7910   48.526   1.7533 -1.332073 2.506384 
1 1 1   19    5   -4 o   18.237   1.2260   3.3294   0.3081   3.6535   0.7285   3.0919   0.5338   18.972   1.9199   17.501   1.5252 1.471289 2.451953 
1 1 1   19    5   -3 o   55.250   1.5659   31.138   1.2234   31.764   2.4579   30.518   2.4357   55.809   2.2021   54.692   2.2267 1.117207 3.131700 
1 1 1   19    5   -2 o   49.443   1.4051   24.784   0.9802   26.431   2.0687   23.300   1.8629   50.984   2.0287   47.901   1.9445 3.082458 2.810154 
1 1 1   19    5   -1 o   35.047   1.1572   12.284   0.5679   10.227   1.0288   14.820   1.2679   31.810   1.6170   38.284   1.6559 -6.473488 2.314476 
1 1 1   19    5    0 o   59.218   1.6359   35.478   1.3542   31.820   2.4301   40.083   3.0585   55.877   2.1745   62.560   2.4445 -6.682652 3.271703 
1 1 1   19    5    1 o   28.854   1.2855   8.4241   0.5218   8.2190   0.9787   8.6584   1.1177   28.499   1.7171   29.209   1.9134 -0.7099895 2.570905 
1 1 1   19    5    2 o   15.935   1.5832   2.6676   0.3384   3.1197   0.6451   2.1688   0.7118   17.542   1.8387   14.328   2.5779 3.214111 3.166429 
1 1 1   19    5    3 o   15.477   1.4533   2.4629   0.3128   2.9528   0.6228   1.9686   0.6284   17.068   1.8245   13.886   2.2627 3.182115 2.906631 
1 1 1   19    5    4 o   26.793   1.1909   7.3526   0.4369   9.9596   0.9176   4.9826   0.8341   31.423   1.4600   22.162   1.8819 9.260305 2.381829 
1 1 1   19    5    5 o   14.139   1.5323   2.0089   0.3020   1.7239   0.5338   2.3801   0.6951   13.016   2.0508   15.263   2.2772 -2.247119 3.064517 
1 1 1   19    5    6 o   25.772   1.3314   6.7513   0.4852   6.8677   0.9676   6.6342   0.9732   26.000   1.8608   25.545   1.9048 0.4555225 2.662842 
1 1 1   19    5    7 o   26.963   0.9032   7.3450   0.3433   6.5841   0.6784   8.1245   0.6951   25.537   1.3283   28.388   1.2243 -2.850723 1.806483 
1 1 1   19    5    8 o   24.485   1.0560   6.0616   0.3650   5.5554   0.7007   6.6119   0.7618   23.420   1.4959   25.551   1.4908 -2.131310 2.111959 
1 1 1   19    5    9 o   38.360   1.1608   14.891   0.6264   15.721   1.3513   14.175   1.1678   39.325   1.7181   37.395   1.5614 1.930607 2.321632 
1 1 1   19    5   10 o   11.611   2.1328   1.4727   0.3441   1.3457   0.8619   1.5571   0.5728   11.162   3.4849   12.059   2.4600 -0.8974714 4.265677 
1 1 1   19    5   11 o   31.454   1.2846   10.104   0.5689   11.622   1.1900   8.7140   1.0899   33.734   1.7638   29.173   1.8681 4.561167 2.569210 
1 1 1   19    5   12 o   21.346   1.2990   4.5748   0.3795   3.0307   0.6617   6.6509   0.8897   17.181   1.9258   25.511   1.7438 -8.330416 2.598042 
1 1 1   19    5   13 o   25.376   1.2179   6.6516   0.4303   6.8288   0.7897   6.4395   0.9454   25.827   1.5287   24.925   1.8964 0.9022465 2.435856 
1 1 1   19    5   14 o   11.055   2.2332   1.3398   0.3462   1.1845   0.5561   1.5960   0.9176   10.336   2.6714   11.773   3.5796 -1.436880 4.466485 
1 1 1   19    5   15 o   37.147   1.6470   15.011   0.8090   16.433   1.3958   13.051   1.9241   39.787   1.7541   34.506   2.7880 5.280972 3.293921 
1 1 1   19    6  -13 o   9.6931   2.7764   0.7612   0.5323   1.4625   1.5070   0.3781   0.8230   11.519   4.5086   7.8669   3.2414 3.652299 5.552845 
1 1 1   19    6  -12 o   10.128   2.8603   0.7644   0.5889   1.6460   1.5181   0.2058   0.9620   12.227   4.5884   8.0289   3.4164 4.197846 5.720582 
1 1 1   19    6  -11 o   17.723   2.7434   3.7276   0.6583   4.0150   1.1289   3.3254   1.5793   19.218   2.9370   16.228   4.6346 2.990124 5.486845 
1 1 1   19    6  -10 o   12.767   2.7346   1.8398   0.5366   1.4236   1.4069   2.0965   0.8675   11.838   4.4221   13.695   3.2182 -1.856837 5.469182 
1 1 1   19    6   -9 o   18.466   1.7865   3.5500   0.4347   2.1576   0.7618   5.3997   1.0121   14.088   2.8033   22.843   2.2153 -8.754980 3.572940 
1 1 1   19    6   -8 f   42.626   1.4629   18.625   0.8718   18.040   1.5904   19.335   1.9296   41.981   1.8942   43.271   2.2297 -1.289673 2.925716 
1 1 1   19    6   -7 f   15.393   1.9086   2.7162   0.3815   1.3068   0.8008   3.9983   0.7285   10.989   3.3446   19.796   1.8399 -8.807297 3.817297 
1 1 1   19    6   -6 o   43.851   1.3249   19.599   0.8211   18.629   1.6015   20.620   1.6850   42.738   1.8737   44.964   1.8737 -2.225662 2.649778 
1 1 1   19    6   -5 o   27.888   1.0830   7.8724   0.4255   8.0133   0.9009   7.7464   0.8063   28.107   1.6026   27.668   1.4571 0.4381027 2.166001 
1 1 1   19    6   -4 o   20.531   1.1486   4.1716   0.3253   5.7111   0.7730   3.0529   0.5617   23.719   1.6294   17.343   1.6192 6.375383 2.297162 
1 1 1   19    6   -3 o   15.669   1.9419   2.7053   0.4022   1.8017   0.8453   3.5256   0.7674   12.789   3.2871   18.548   2.0687 -5.759126 3.883847 
1 1 1   19    6   -2 o   35.637   1.1649   12.523   0.5652   15.443   1.4180   10.588   0.9398   38.930   1.8213   32.345   1.4528 6.585293 2.329708 
1 1 1   19    6   -1 o   55.443   1.3653   31.380   1.0705   31.397   2.1465   31.364   2.1354   55.455   1.9354   55.431   1.9262 0.2408600E-01 2.730508 
1 1 1   19    6    0 o   8.8078   2.1506   0.7547   0.3254   0.7730   0.6117   0.7340   0.6951   8.7885   2.9486   8.8271   3.1315 -0.3855228E-01 4.301196 
1 1 1   19    6    1 o   9.6587   1.7947   0.9821   0.2505   1.3457   0.5561   0.6840   0.4560   11.190   2.5420   8.1276   2.5341 3.062064 3.589406 
1 1 1   19    6    2 o   47.853   1.3178   23.321   0.8898   25.814   1.8518   21.015   1.7128   50.323   1.8399   45.383   1.8870 4.940468 2.635545 
1 1 1   19    6    3 o   20.153   1.3533   4.0198   0.3728   3.2921   0.6228   5.1049   0.9287   17.989   1.7311   22.316   2.0807 -4.327583 2.706688 
1 1 1   19    6    4 o   27.935   1.1271   7.9400   0.4433   8.5138   0.8675   7.3404   0.9064   28.994   1.4960   26.876   1.6863 2.117804 2.254277 
1 1 1   19    6    5 o   16.920   1.5672   2.9189   0.3724   3.4033   0.8175   2.5135   0.6840   18.193   2.2466   15.646   2.1858 2.546508 3.134484 
1 1 1   19    6    6 o   21.910   1.0745   4.8373   0.3230   3.2198   0.5839   6.8399   0.7229   17.809   1.6394   26.011   1.3896 -8.202698 2.149094 
1 1 1   19    6    7 o   16.082   1.5660   2.6822   0.3454   2.8194   0.6173   2.5080   0.7841   16.620   1.8569   15.543   2.5222 1.076943 3.132083 
1 1 1   19    6    8 o   26.134   1.1356   6.9279   0.4184   6.5619   0.7897   7.3404   0.8897   25.415   1.5535   26.852   1.6568 -1.436655 2.271163 
1 1 1   19    6    9 o   21.551   1.3074   4.7798   0.3842   4.9159   0.6729   4.5989   0.8953   21.990   1.5299   21.111   2.1204 0.8787689 2.614764 
1 1 1   19    6   10 o   10.068   2.0281   1.0979   0.3026   1.3346   0.6562   0.8953   0.5617   10.996   2.9300   9.1393   2.8050 1.857116 4.056191 
1 1 1   19    6   11 o   26.272   1.2398   6.8745   0.4445   4.6767   0.7507   10.065   1.0899   21.294   1.7627   31.250   1.7439 -9.955336 2.479618 
1 1 1   19    6   12 o   19.883   1.4338   4.1011   0.3864   4.0595   0.6617   4.1596   0.9287   19.885   1.6639   19.881   2.3356 0.4610062E-02 2.867676 
1 1 1   19    6   13 o   11.957   2.1855   1.6799   0.3828   2.0687   0.5950   0.9787   1.0733   14.005   2.1244   9.9102   3.8199 4.094378 4.370923 
1 1 1   19    7  -11 o   13.668   2.5538   2.2715   0.5130   1.7406   1.1066   2.7304   0.9565   11.985   3.9659   15.351   3.2184 -3.366230 5.107518 
1 1 1   19    7  -10 o   7.5523   2.4983  -0.8933   0.6670  -1.1900   1.3068  -0.5839   1.3624   7.1212   3.3836   7.9834   3.6766 -0.8622131 4.996643 
1 1 1   19    7   -9 o   12.995   2.2652   1.9427   0.4179   1.4848   0.9342   2.3133   0.7563   11.451   3.6365   14.540   2.7018 -3.089320 4.530342 
1 1 1   19    7   -8 o   18.541   1.8765   3.7613   0.4637   2.6248   0.8953   4.9826   0.9620   15.294   3.0349   21.789   2.2076 -6.494988 3.752906 
1 1 1   19    7   -7 o   31.688   1.3535   10.253   0.6016   9.0643   1.0955   11.700   1.3346   29.701   1.8442   33.674   1.9817 -3.973572 2.707053 
1 1 1   19    7   -6 o   10.614   2.4350   1.0377   0.4809   0.0222   0.9787   2.0186   0.9454   7.8375   3.3927   13.390   3.4936 -5.552266 4.869921 
1 1 1   19    7   -5 o   24.435   1.3915   6.1210   0.4797   5.7889   0.9120   6.4896   1.0121   23.753   1.9198   25.117   2.0148 -1.364094 2.782951 
1 1 1   19    7   -4 o   12.319   2.0584   1.6041   0.4290   0.1557   0.8897   2.9528   0.8286   7.7994   3.3007   16.839   2.4602 -9.039976 4.116725 
1 1 1   19    7   -3 f   7.6211   2.0555   0.3416   0.3246   0.8675   0.7062  -0.1057   0.6006   9.2772   3.1682   5.9649   2.6197 3.312317 4.111052 
1 1 1   19    7   -2 f   18.124   2.2704   3.5117   0.5428   3.7814   1.3291   3.3254   0.9176   18.381   3.7453   17.868   2.5676 0.5127068 4.540890 
1 1 1   19    7   -1 o   21.061   1.2823   4.6091   0.3711   3.4422   0.7507   5.7500   0.7340   18.317   2.0493   23.805   1.5418 -5.488020 2.564531 
1 1 1   19    7    0 o   41.822   1.3249   17.569   0.7575   19.953   1.8462   15.910   1.2846   44.077   2.0943   39.568   1.6233 4.509811 2.649735 
1 1 1   19    7    1 o   27.832   1.2507   7.9290   0.4842   7.5629   1.0621   8.2357   0.8897   27.181   1.9538   28.484   1.5619 -1.302366 2.501347 
1 1 1   19    7    2 o   30.028   1.1377   9.0823   0.4780   7.2959   0.8731   11.244   1.0566   26.787   1.6296   33.269   1.5879 -6.481247 2.275348 
1 1 1   19    7    3 o   13.793   1.8527   2.1809   0.3452   3.2587   0.6562   0.9843   0.7285   17.856   1.8374   9.7301   3.2177 8.126139 3.705396 
1 1 1   19    7    4 o   23.001   1.2401   5.4162   0.4012   5.6944   0.7730   5.1160   0.8341   23.648   1.6343   22.355   1.8657 1.293665 2.480283 
1 1 1   19    7    5 o   9.8405   1.9713   0.9278   0.3448  -0.0111   0.6951   1.8518   0.6840   6.6249   2.8634   13.056   2.7101 -6.431057 3.942524 
1 1 1   19    7    6 o   20.612   1.4033   4.3697   0.4087   4.4821   0.8063   4.2541   0.8286   20.896   1.9294   20.327   2.0381 0.5687809 2.806502 
1 1 1   19    7    7 o   34.225   1.2704   12.029   0.6108   12.173   1.1511   11.867   1.3013   34.503   1.6681   33.947   1.9166 0.5557022 2.540847 
1 1 1   19    7    8 o   13.146   1.7816   1.8727   0.3163   1.6460   0.5728   2.1521   0.7062   12.289   2.4165   14.004   2.6187 -1.714697 3.563297 
1 1 1   19    7    9 o   16.972   2.3657   3.5012   0.5140   2.0520   1.2735   4.4821   0.8619   13.176   4.2520   20.767   2.0752 -7.591520 4.731356 
1 1 1   19    7   10 o   11.965   3.4407   0.0000   0.0000  ?   ?    1.6683   0.8675  ?   ?    11.965   3.4407      ?      ? 
1 1 1   19    7   11 o   11.025   2.9934   1.2448   0.5777   2.1410   1.7294   0.7952   0.8675   12.987   4.8927   9.0618   3.4502 3.925440 5.986838 
1 1 1   19    8   -8 o   15.630   3.0954   3.1391   0.7118   3.2531   1.4236   3.0251   1.4236   15.945   4.3462   15.316   4.4087 0.6286173 6.190747 
1 1 1   19    8   -7 o   11.315   2.6350   1.4604   0.5043   2.0075   1.0343   0.9398   0.9843   12.918   3.7707   9.7110   3.6816 3.207282 5.269996 
1 1 1   19    8   -6 o   10.955   2.4155   1.2908   0.4602   0.4671   0.9732   2.0297   0.8731   8.6128   3.5326   13.298   3.2953 -4.685018 4.830982 
1 1 1   19    8   -5 o   31.208   1.7528   10.173   0.7549   7.1291   1.3569   13.991   1.7016   25.903   2.6191   36.512   2.3302 -10.60945 3.505670 
1 1 1   19    8   -4 o   15.032   2.3830   2.5512   0.4867   2.2244   0.8619   2.9751   1.1177   14.026   3.1501   16.039   3.5767 -2.012995 4.766100 
1 1 1   19    8   -3 o   12.828   2.2413   1.7792   0.4789   0.4226   0.9231   3.2420   0.9954   8.3617   3.4370   17.295   2.8777 -8.933150 4.482643 
1 1 1   19    8   -2 o   22.037   1.5763   4.9704   0.4780   4.1151   0.8119   6.1949   1.1622   19.874   2.0426   24.200   2.4013 -4.325609 3.152515 
1 1 1   19    8   -1 o   23.266   1.3520   5.6005   0.4444   5.4497   0.8619   5.7611   0.9176   22.957   1.8773   23.575   1.9460 -0.6179066 2.703904 
1 1 1   19    8    0 o   10.561   2.4613   1.2102   0.4330   0.8731   1.0677   1.4403   0.7285   9.8271   3.8054   11.295   3.1224 -1.467943 4.922508 
1 1 1   19    8    1 o   24.800   1.4637   6.4516   0.5072   5.5164   1.0343   7.3515   0.9954   22.931   2.2553   26.669   1.8662 -3.738262 2.927333 
1 1 1   19    8    2 o   9.6667   2.3392   0.9832   0.3926   0.7174   0.8842   1.1956   0.7062   9.0029   3.4678   10.330   3.1403 -1.327541 4.678409 
1 1 1   19    8    3 f   30.312   1.2696   9.4484   0.5382   9.0254   0.9787   9.9652   1.1956   29.636   1.6512   30.989   1.9291 -1.353226 2.539274 
1 1 1   19    8    4 o   8.1327   2.2212   0.5358   0.3609   0.7118   0.7785   0.3837   0.6729   8.7748   3.2872   7.4906   2.9881 1.284223 4.442338 
1 1 1   19    8    5 o   16.944   2.4190   3.1427   0.5312   3.9927   1.3847   2.6136   0.8619   18.507   3.8667   15.382   2.9078 3.125709 4.838019 
1 1 1   19    8    6 o   13.330   1.9084   1.9542   0.3501   1.7406   0.7507   2.1410   0.6562   12.400   3.0452   14.259   2.3009 -1.859069 3.816703 
1 1 1   19    8    7 o   21.974   1.7661   5.1624   0.5473   5.5832   1.1622   4.7880   1.0343   22.786   2.5503   21.161   2.4439 1.624304 3.532271 
1 1 1   19    8    8 o   6.8407   1.9950   0.1887   0.3139   0.5617   0.7118  -0.1057   0.5617   8.0323   3.1078   5.6491   2.5022 2.383282 3.989947 
1 1 1   19    9   -3 o   28.019   3.3046   0.0000   0.0000  ?   ?    8.9420   1.8518  ?   ?    28.019   3.3046      ?      ? 
1 1 1   19    9   -2 o   21.767   2.5951   5.8621   0.6673   4.3598   1.7350   6.8010   1.0844   18.166   4.7297   25.368   2.1373 -7.201855 5.190225 
1 1 1   19    9   -1 o   12.900   2.4250   1.9718   0.4493   1.9630   0.9454   1.9797   0.8564   12.808   3.5628   12.992   3.2907 -0.1843252 4.849955 
1 1 1   19    9    0 o   7.8248   2.3755   0.1766   0.4624  -0.1668   1.1900   0.3948   0.7563   7.9547   3.5759   7.6950   3.1282 0.2596884 4.751056 
1 1 1   19    9    1 o   17.324   2.6958   4.0728   0.6628   1.5293   1.8629   5.4775   1.0288   11.950   4.8922   22.698   2.2662 -10.74821 5.391588 
1 1 1   19    9    2 o   19.385   2.2462   4.4956   0.5389   3.1419   1.2735   5.4886   0.9342   15.928   3.9998   22.841   2.0451 -6.912955 4.492299 
1 1 1   19    9    3 o   24.143   1.6740   6.2341   0.5653   4.9492   1.0677   7.6796   1.2012   21.416   2.4928   26.871   2.2351 -5.454988 3.348058 
1 1 1   20    0  -19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0  -18 o   5.3214   3.8383  -2.2911   1.8184  -2.2911   1.8184  -2.2911   1.8184   5.3214   3.8383   5.3214   3.8383 -0.000000 0.000000 
1 1 1   20    0  -17 o   6.5836   4.1422   0.3726   1.1177   0.3726   1.1177   0.3726   1.1177   6.5836   4.1422   6.5836   4.1422 -0.000000 0.000000 
1 1 1   20    0  -16 o   28.240   1.6863   8.1356   0.9454   8.1356   0.9454   8.1356   0.9454   28.240   1.6863   28.240   1.6863 -0.000000 0.000000 
1 1 1   20    0  -15 o   64.875   2.3036   42.880   2.9807   42.880   2.9807   42.880   2.9807   64.875   2.3036   64.875   2.3036 -0.000000 0.000000 
1 1 1   20    0  -14 o   8.2597   3.7419   1.0232   0.6617   1.0232   0.6617   1.0232   0.6617   8.2597   3.7419   8.2597   3.7419 -0.000000 0.000000 
1 1 1   20    0  -13 o   49.552   1.8291   24.835   1.8073   24.835   1.8073   24.835   1.8073   49.552   1.8291   49.552   1.8291 -0.000000 0.000000 
1 1 1   20    0  -12 o   4.0326   2.6969  -0.1446   0.5783  -0.1446   0.5783  -0.1446   0.5783   4.0326   2.6969   4.0326   2.6969 -0.000000 0.000000 
1 1 1   20    0  -11 o   45.471   1.9399   20.920   1.7573   20.920   1.7573   20.920   1.7573   45.471   1.9399   45.471   1.9399 -0.000000 0.000000 
1 1 1   20    0  -10 o   25.928   1.5121   6.8121   0.7785   6.8121   0.7785   6.8121   0.7785   25.928   1.5121   25.928   1.5121 -0.000000 0.000000 
1 1 1   20    0   -9 o   37.677   1.5630   14.314   1.1734   14.314   1.1734   14.314   1.1734   37.677   1.5630   37.677   1.5630 -0.000000 0.000000 
1 1 1   20    0   -8 o   73.323   2.8305   54.525   4.1373   54.525   4.1373   54.525   4.1373   73.323   2.8305   73.323   2.8305 -0.000000 0.000000 
1 1 1   20    0   -7 o   94.352   3.5948   90.843   6.7621   90.843   6.7621   90.843   6.7621   94.352   3.5948   94.352   3.5948 -0.000000 0.000000 
1 1 1   20    0   -6 o   25.620   1.9095   6.7009   0.9676   6.7009   0.9676   6.7009   0.9676   25.620   1.9095   25.620   1.9095 -0.000000 0.000000 
1 1 1   20    0   -5 o   54.965   2.4590   30.580   2.6915   30.580   2.6915   30.580   2.6915   54.965   2.4590   54.965   2.4590 -0.000000 0.000000 
1 1 1   20    0   -4 o   79.680   3.3664   64.523   5.3440   64.523   5.3440   64.523   5.3440   79.680   3.3664   79.680   3.3664 -0.000000 0.000000 
1 1 1   20    0   -3 o   5.0153   3.2853  -0.0445   0.7897  -0.0445   0.7897  -0.0445   0.7897   5.0153   3.2853   5.0153   3.2853 -0.000000 0.000000 
1 1 1   20    0   -2 o   33.708   1.8344   11.500   1.2290   11.500   1.2290   11.500   1.2290   33.708   1.8344   33.708   1.8344 -0.000000 0.000000 
1 1 1   20    0   -1 o   41.418   2.0174   17.345   1.6627   17.345   1.6627   17.345   1.6627   41.418   2.0174   41.418   2.0174 -0.000000 0.000000 
1 1 1   20    0    0 o   87.393   3.6793   77.786   6.4062   77.786   6.4062   77.786   6.4062   87.393   3.6793   87.393   3.6793 -0.000000 0.000000 
1 1 1   20    0    1 o   94.026   3.9600   90.231   7.4183   90.231   7.4183   90.231   7.4183   94.026   3.9600   94.026   3.9600 -0.000000 0.000000 
1 1 1   20    0    2 o   38.556   1.8992   15.026   1.4570   15.026   1.4570   15.026   1.4570   38.556   1.8992   38.556   1.8992 -0.000000 0.000000 
1 1 1   20    0    3 o   17.862   1.4992   3.2643   0.5283   3.2643   0.5283   3.2643   0.5283   17.862   1.4992   17.862   1.4992 -0.000000 0.000000 
1 1 1   20    0    4 o   51.432   1.8760   26.648   1.9241   26.648   1.9241   26.648   1.9241   51.432   1.8760   51.432   1.8760 -0.000000 0.000000 
1 1 1   20    0    5 o   74.096   2.5887   55.481   3.8259   55.481   3.8259   55.481   3.8259   74.096   2.5887   74.096   2.5887 -0.000000 0.000000 
1 1 1   20    0    6 o   61.728   2.1680   38.459   2.6692   38.459   2.6692   38.459   2.6692   61.728   2.1680   61.728   2.1680 -0.000000 0.000000 
1 1 1   20    0    7 f   53.546   1.9320   28.917   2.0631   28.917   2.0631   28.917   2.0631   53.546   1.9320   53.546   1.9320 -0.000000 0.000000 
1 1 1   20    0    8 o   88.118   3.0498   78.804   5.3607   78.804   5.3607   78.804   5.3607   88.118   3.0498   88.118   3.0498 -0.000000 0.000000 
1 1 1   20    0    9 o  102.069   3.4958  106.219   7.1180  106.219   7.1180  106.219   7.1180  102.069   3.4958  102.069   3.4958 -0.000000 0.000000 
1 1 1   20    0   10 o   76.904   2.6535   59.936   4.0706   59.936   4.0706   59.936   4.0706   76.904   2.6535   76.904   2.6535 -0.000000 0.000000 
1 1 1   20    0   11 o   9.1966   3.4249   1.1511   0.5839   1.1511   0.5839   1.1511   0.5839   9.1966   3.4249   9.1966   3.4249 -0.000000 0.000000 
1 1 1   20    0   12 o   8.9259   2.6530   0.9898   0.4115   0.9898   0.4115   0.9898   0.4115   8.9259   2.6530   8.9259   2.6530 -0.000000 0.000000 
1 1 1   20    0   13 o   17.352   1.4955   3.0919   0.5116   3.0919   0.5116   3.0919   0.5116   17.352   1.4955   17.352   1.4955 -0.000000 0.000000 
1 1 1   20    0   14 o   3.7155   2.3915   0.0389   0.3948   0.0389   0.3948   0.0389   0.3948   3.7155   2.3915   3.7155   2.3915 -0.000000 0.000000 
1 1 1   20    0   15 f   33.851   1.5345   11.606   1.0343   11.606   1.0343   11.606   1.0343   33.851   1.5345   33.851   1.5345 -0.000000 0.000000 
1 1 1   20    0   16 o   10.066   4.1475   1.4792   0.8230   1.4792   0.8230   1.4792   0.8230   10.066   4.1475   10.066   4.1475 -0.000000 0.000000 
1 1 1   20    0   17 o   35.443   2.4800   13.046   1.7406   13.046   1.7406   13.046   1.7406   35.443   2.4800   35.443   2.4800 -0.000000 0.000000 
1 1 1   20    0   18 o   6.0139   3.9309   0.0779   1.1233   0.0779   1.1233   0.0779   1.1233   6.0139   3.9309   6.0139   3.9309 -0.000000 0.000000 
1 1 1   20    0   19 o   9.5644   4.9492   1.5682   1.2067   1.5682   1.2067   1.5682   1.2067   9.5644   4.9492   9.5644   4.9492 -0.000000 0.000000 
1 1 1   20    1  -18 o   8.6886   2.6534   0.2773   0.5926   0.1557   1.3068   0.3781   1.0844   8.7825   3.8607   8.5946   3.6409 0.1878166 5.306745 
1 1 1   20    1  -17 o   10.386   3.0805   0.6711   0.7511   0.7118   1.3179   0.6173   1.7461   10.029   4.1119   10.743   4.5879 -0.7134247 6.160911 
1 1 1   20    1  -16 o   26.690   1.6665   7.4534   0.6276   7.5017   1.2123   7.4016   1.3013   26.827   2.2594   26.553   2.4503 0.2743931 3.333034 
1 1 1   20    1  -15 o   28.587   1.3137   8.3622   0.5307   7.8965   1.0343   8.8530   1.0899   27.768   1.8624   29.405   1.8533 -1.637056 2.627446 
1 1 1   20    1  -14 o   13.944   1.8670   2.0833   0.3541   2.0631   0.7340   2.1020   0.6840   13.846   2.7485   14.043   2.5275 -0.1972542 3.733966 
1 1 1   20    1  -13 o   13.700   1.6716   2.0043   0.3085   2.6581   0.6284   1.3735   0.6061   16.131   1.9478   11.268   2.7172 4.862239 3.343206 
1 1 1   20    1  -12 o   33.412   1.3360   11.474   0.6162   10.388   1.3569   12.379   1.1289   31.869   2.1288   34.955   1.6147 -3.085752 2.671930 
1 1 1   20    1  -11 o   32.799   1.2583   10.605   0.5686   13.530   1.3791   8.5527   0.9676   36.517   1.8883   29.080   1.6637 7.436340 2.516649 
1 1 1   20    1  -10 o   47.445   1.3793   22.223   0.8913   18.952   1.4848   27.137   2.2299   43.278   1.7154   51.611   2.1603 -8.333252 2.758521 
1 1 1   20    1   -9 o   94.799   2.5938   93.523   3.4672   88.936   6.5619   98.662   7.3515   92.465   3.5483   97.133   3.7843 -4.667236 5.187591 
1 1 1   20    1   -8 o   48.279   1.5280   22.274   0.9652   30.146   2.7026   17.901   1.5014   54.436   2.4824   42.122   1.7823 12.31454 3.055916 
1 1 1   20    1   -7 o   22.347   1.1570   5.0500   0.3609   3.9538   0.6951   6.2338   0.7507   19.803   1.7551   24.892   1.5080 -5.089182 2.313929 
1 1 1   20    1   -6 o   80.495   2.3311   65.371   2.5663   75.022   6.2616   58.668   4.3486   85.177   3.6756   75.813   2.8680 9.364090 4.662178 
1 1 1   20    1   -5 o   40.875   1.4208   16.680   0.8128   19.647   1.8295   14.308   1.4625   44.095   2.0745   37.654   1.9420 6.440701 2.841686 
1 1 1   20    1   -4 o   13.031   1.8606   1.7420   0.3566   3.3143   0.8063   0.4949   0.6395   18.094   2.2282   7.9669   2.9803 10.12725 3.721175 
1 1 1   20    1   -3 o   35.934   1.3718   12.898   0.6904   10.777   1.2512   15.509   1.5404   32.677   1.9145   39.191   1.9652 -6.513615 2.743630 
1 1 1   20    1   -2 o   42.844   1.4363   18.545   0.8703   18.423   1.7350   18.668   1.7461   42.703   2.0315   42.985   2.0311 -0.2827301 2.872664 
1 1 1   20    1   -1 o   21.566   1.4852   4.6828   0.4312   7.1513   0.9843   2.7582   0.7674   26.632   1.8479   16.500   2.3255 10.13191 2.970329 
1 1 1   20    1    0 o   60.262   1.8851   36.675   1.5937   40.728   3.5256   33.332   2.9084   63.232   2.7879   57.293   2.5382 5.938839 3.770200 
1 1 1   20    1    1 o   60.817   1.8755   37.141   1.5910   43.114   3.6424   32.509   2.8249   65.045   2.7999   56.590   2.4960 8.454487 3.750926 
1 1 1   20    1    2 o   16.869   1.3887   2.9361   0.3174   3.3254   0.5728   2.4524   0.7118   18.179   1.5753   15.559   2.2875 2.620838 2.777442 
1 1 1   20    1    3 o   33.257   1.1914   11.181   0.5567   10.388   1.1567   11.917   1.0733   32.098   1.8018   34.415   1.5593 -2.316891 2.382795 
1 1 1   20    1    4 o   15.548   1.0243   2.4301   0.2252   2.4246   0.4449   2.4357   0.4560   15.532   1.4322   15.565   1.4648 -0.3376675E-01 2.048579 
1 1 1   20    1    5 o   31.791   1.0919   10.166   0.4906   10.110   1.0010   10.221   0.9620   31.700   1.5788   31.882   1.5087 -0.1822052 2.183776 
1 1 1   20    1    6 o   40.375   1.1701   16.216   0.6557   14.692   1.1511   18.234   1.5237   38.221   1.5059   42.530   1.7913 -4.308914 2.340181 
1 1 1   20    1    7 o   53.696   1.3887   29.034   1.0508   31.225   2.2466   27.109   1.9741   55.576   2.0212   51.816   1.9049 3.760277 2.777405 
1 1 1   20    1    8 f   46.026   1.3062   20.951   0.8262   24.713   2.0019   18.307   1.4069   49.428   2.0251   42.623   1.6504 6.804649 2.612434 
1 1 1   20    1    9 o   95.676   2.3649   94.732   3.1966   97.917   6.6175   91.755   6.1837   97.170   3.4051   94.182   3.2829 2.988335 4.729892 
1 1 1   20    1   10 o   53.584   1.3976   28.925   1.0505   25.736   1.9130   32.809   2.3300   50.367   1.8990   56.801   2.0510 -6.434376 2.795188 
1 1 1   20    1   11 o   28.575   1.0224   8.0636   0.4017   7.0123   0.6840   9.5592   0.9732   26.390   1.2959   30.761   1.5818 -4.370518 2.044900 
1 1 1   20    1   12 o   34.092   1.0062   11.729   0.4845   12.173   1.0065   11.316   0.9342   34.707   1.4500   33.477   1.3954 1.230141 2.012376 
1 1 1   20    1   13 o   48.946   1.5042   24.488   1.0215   32.326   2.2299   17.862   1.8852   56.230   1.9828   41.661   2.2625 14.56943 3.008414 
1 1 1   20    1   14 o   28.478   1.0879   8.0910   0.4300   7.0457   0.7507   9.4925   1.0065   26.388   1.4225   30.569   1.6463 -4.180553 2.175740 
1 1 1   20    1   15 o   6.0704   1.8125   0.0815   0.2586   0.0389   0.6284   0.1112   0.4393   6.4412   2.7516   5.6995   2.3601 0.7416735 3.625083 
1 1 1   20    1   16 o   28.110   1.9003   8.5925   0.6428   9.1477   1.0010   7.5962   1.7962   29.900   1.6739   26.320   3.4122 3.580133 3.800686 
1 1 1   20    1   17 o   11.621   2.8242   1.4866   0.5467   1.2679   0.9398   1.7906   1.3068   10.764   3.6548   12.478   4.3065 -1.714102 5.648304 
1 1 1   20    1   18 o   7.5055   3.4789   0.0000   0.0000  ?   ?   -0.6228   1.2456  ?   ?    7.5055   3.4789      ?      ? 
1 1 1   20    2  -17 o   8.0378   2.5150   0.0030   0.5631   0.1168   1.1845  -0.1001   1.0733   8.3847   3.6808   7.6909   3.4282 0.6937928 5.029996 
1 1 1   20    2  -16 o   19.324   2.6654   4.3301   0.7013   4.3876   1.4514   4.2763   1.3569   19.372   3.8830   19.276   3.6522 0.9670448E-01 5.330735 
1 1 1   20    2  -15 o   11.654   2.5442   1.5548   0.4629   1.7183   0.9231   1.3902   0.9287   12.199   3.5627   11.110   3.6331 1.088761 5.088443 
1 1 1   20    2  -14 o   40.339   1.4368   16.744   0.8165   14.620   1.5793   19.018   1.6905   37.653   2.0972   43.025   1.9646 -5.372227 2.873602 
1 1 1   20    2  -13 o   28.533   1.4178   8.2527   0.5634   10.688   1.2623   6.2894   1.0176   32.311   1.9534   24.755   2.0555 7.555801 2.835624 
1 1 1   20    2  -12 o   31.182   1.1005   9.8420   0.4845   9.0309   0.9342   10.716   1.0065   29.847   1.5650   32.517   1.5477 -2.670242 2.201047 
1 1 1   20    2  -11 o   21.237   1.2837   4.6752   0.3722   3.1808   0.7229   6.2616   0.7674   17.622   2.0512   24.853   1.5439 -7.230629 2.567315 
1 1 1   20    2  -10 o   39.629   1.2702   15.903   0.7044   16.410   1.5515   15.482   1.2901   40.160   1.9317   39.098   1.6499 1.061871 2.540347 
1 1 1   20    2   -9 o   38.655   1.0756   15.092   0.5848   15.226   1.1066   14.942   1.2401   38.860   1.4239   38.451   1.6125 0.4082489 2.151212 
1 1 1   20    2   -8 o   11.983   2.0756   1.5398   0.3583   1.0010   0.6951   2.1131   0.7396   9.8587   3.1374   14.107   2.7183 -4.248639 4.151238 
1 1 1   20    2   -7 o   48.335   1.4707   23.569   0.9989   20.047   1.8518   27.693   2.1688   44.438   2.0836   52.232   2.0761 -7.794346 2.941323 
1 1 1   20    2   -6 o   19.823   1.1562   3.9252   0.3182   4.2875   0.7340   3.6480   0.5617   20.608   1.7809   19.038   1.4751 1.570824 2.312493 
1 1 1   20    2   -5 o   46.031   1.4153   20.998   0.8900   24.357   2.1854   18.690   1.5014   49.012   2.2295   43.049   1.7439 5.963120 2.830506 
1 1 1   20    2   -4 o   6.4637   1.9906  -0.1484   0.3462  -0.3948   0.6896   0.1001   0.6951   5.9048   2.6824   7.0227   2.9420 -1.117914 3.981282 
1 1 1   20    2   -3 o   53.314   1.6895   28.722   1.2672   26.531   2.3523   31.280   2.7471   51.150   2.2994   55.478   2.4758 -4.328220 3.378901 
1 1 1   20    2   -2 o   27.429   1.1854   7.5923   0.4543   7.7352   0.8397   7.4238   0.9898   27.729   1.5141   27.129   1.8243 0.6003323 2.370782 
1 1 1   20    2   -1 o   59.604   1.8500   35.911   1.5476   32.720   2.8305   39.761   3.4144   56.750   2.4939   62.459   2.7333 -5.709011 3.700058 
1 1 1   20    2    0 o   25.461   1.1555   6.2885   0.4024   4.6767   0.6729   8.6862   1.0010   21.559   1.5606   29.363   1.7044 -7.804657 2.310949 
1 1 1   20    2    1 o   39.436   1.3104   15.624   0.7224   14.959   1.3124   16.438   1.6071   38.533   1.7029   40.339   1.9920 -1.805298 2.620702 
1 1 1   20    2    2 o   19.861   1.3072   4.1246   0.3368   4.6767   0.5728   3.3366   0.8175   21.576   1.3273   18.146   2.2524 3.429714 2.614385 
1 1 1   20    2    3 o   23.269   1.1885   5.2830   0.3796   4.1373   0.6395   6.9567   0.9342   20.273   1.5772   26.265   1.7785 -5.991852 2.377074 
1 1 1   20    2    4 o   36.357   1.1926   13.408   0.6055   14.470   1.1455   12.217   1.2846   37.921   1.5104   34.792   1.8461 3.128902 2.385225 
1 1 1   20    2    5 o   27.381   0.9595   7.5132   0.3700   6.5396   0.7007   8.6027   0.7841   25.505   1.3736   29.257   1.3400 -3.751524 1.918951 
1 1 1   20    2    6 o   12.989   1.1813   1.5699   0.1883   3.1808   0.5394   0.7062   0.2892   17.774   1.5174   8.2038   1.8109 9.569865 2.362630 
1 1 1   20    2    7 o   46.465   1.2389   21.135   0.7865   26.920   1.9630   17.267   1.3124   51.559   1.9036   41.371   1.5861 10.18754 2.477813 
1 1 1   20    2    8 o   57.768   1.4652   33.955   1.1970   34.016   2.3968   33.894   2.3912   57.820   2.0726   57.717   2.0715 0.1035461 2.930318 
1 1 1   20    2    9 o   25.796   1.0512   6.7627   0.3780   8.2802   0.7730   5.3107   0.7396   28.669   1.3481   22.923   1.6132 5.745762 2.102331 
1 1 1   20    2   10 o   45.580   1.1083   20.978   0.7133   19.663   1.3680   22.411   1.4903   44.095   1.5512   47.064   1.5833 -2.968540 2.216518 
1 1 1   20    2   11 o   17.363   1.0837   2.9614   0.2586   4.0873   0.6284   2.1743   0.4393   20.075   1.5651   14.651   1.4993 5.424686 2.167324 
1 1 1   20    2   12 o   38.836   1.1161   15.199   0.6067   14.180   1.1011   16.449   1.3513   37.430   1.4708   40.241   1.6790 -2.810310 2.232133 
1 1 1   20    2   13 o   21.906   1.0813   4.8333   0.3308   4.4877   0.5950   5.2662   0.7452   21.053   1.4131   22.759   1.6371 -1.705391 2.162620 
1 1 1   20    2   14 o   31.486   1.0656   10.143   0.4696   11.400   0.9176   8.8252   0.9620   33.542   1.3678   29.430   1.6345 4.112190 2.131253 
1 1 1   20    2   15 o   4.3556   1.4016  -0.2597   0.1937  -0.0334   0.3337  -0.5728   0.4616   4.5446   1.9743   4.1666   1.9901 0.3779974 2.803247 
1 1 1   20    2   16 o   12.802   2.2997   1.9109   0.3767   2.1966   0.5283   1.2012   1.3124   14.595   1.8098   11.008   4.2284 3.587114 4.599423 
1 1 1   20    2   17 o   16.845   2.0396   3.5982   0.3989   4.7601   0.6562   1.7962   1.0176   21.509   1.5254   12.181   3.7833 9.327523 4.079212 
1 1 1   20    3  -15 f   11.342   3.1671   1.2011   0.7785   1.9686   1.5515   0.4282   1.5626   12.785   4.6641   9.8985   4.2860 2.886734 6.334256 
1 1 1   20    3  -14 o   8.3540   2.1728   0.5289   0.2799   0.1891   0.3948   1.3569   0.9620   5.6976   2.2828   11.010   3.6978 -5.312761 4.345615 
1 1 1   20    3  -13 f   9.9120   2.6230   0.8213   0.5015   0.3003   0.8953   1.4848   1.1400   8.1166   3.3656   11.707   4.0240 -3.590873 5.245926 
1 1 1   20    3  -12 o   10.653   2.4277   1.2014   0.4267   0.8397   0.8675   1.5515   0.8397   9.4895   3.4850   11.817   3.3808 -2.327901 4.855461 
1 1 1   20    3  -11 o   17.578   1.7422   3.1760   0.4292   2.8416   0.7785   3.5868   0.9565   16.584   2.3472   18.572   2.5751 -1.987373 3.484320 
1 1 1   20    3  -10 o   28.116   1.1736   7.8553   0.4560   9.5759   1.0899   6.6175   0.7841   30.675   1.7766   25.557   1.5340 5.118454 2.347223 
1 1 1   20    3   -9 o   40.277   1.1526   16.474   0.6558   16.377   1.3457   16.566   1.2790   40.144   1.6762   40.410   1.5826 -0.2661476 2.305207 
1 1 1   20    3   -8 o   27.058   1.1882   7.5439   0.4440   6.1393   0.9287   8.8307   0.8508   24.555   1.8910   29.561   1.4391 -5.006119 2.376316 
1 1 1   20    3   -7 o   27.846   1.2019   7.8895   0.4665   9.7872   0.9676   6.1226   0.9009   31.124   1.5544   24.567   1.8335 6.556307 2.403723 
1 1 1   20    3   -6 o   32.207   1.0989   10.518   0.4971   9.6649   1.0288   11.316   0.9620   30.915   1.6639   33.500   1.4359 -2.585032 2.197805 
1 1 1   20    3   -5 o   11.965   1.8138   1.4579   0.2793   1.8629   0.7507   1.2178   0.4449   13.174   2.9262   10.755   2.1442 2.419480 3.627689 
1 1 1   20    3   -4 o   37.121   1.2685   13.625   0.6428   16.216   1.5904   11.867   1.0788   39.959   1.9901   34.282   1.5734 5.676762 2.536947 
1 1 1   20    3   -3 o   46.784   1.5667   22.053   1.0257   19.552   1.8462   25.180   2.3078   43.869   2.1043   49.699   2.3218 -5.829739 3.133453 
1 1 1   20    3   -2 o   65.076   1.9064   43.426   1.7462   44.198   3.3310   42.574   3.6702   65.777   2.5320   64.376   2.8506 1.400963 3.812778 
1 1 1   20    3   -1 o   80.915   2.3222   67.579   2.6315   65.563   4.8324   69.990   5.7778   79.798   3.0279   82.033   3.5216 -2.234703 4.644376 
1 1 1   20    3    0 o   25.988   1.2492   6.7763   0.4527   6.3728   0.8119   7.2848   1.0232   25.140   1.6147   26.835   1.9065 -1.695148 2.498400 
1 1 1   20    3    1 o   43.060   1.3821   18.779   0.8367   18.902   1.5793   18.640   1.7795   43.244   1.8261   42.877   2.0751 0.3665352 2.764152 
1 1 1   20    3    2 o   39.993   1.4090   15.789   0.7776   20.175   1.8740   12.679   1.3291   44.587   2.1016   35.398   1.8773 9.188465 2.817931 
1 1 1   20    3    3 o   54.536   1.8429   30.534   1.4103   29.506   2.9973   31.447   2.6637   53.569   2.7977   55.504   2.3995 -1.935501 3.685735 
1 1 1   20    3    4 o   8.6577   2.1453   0.6947   0.3241   0.8008   0.6896   0.6006   0.6117   9.1183   3.1301   8.1972   2.9346 0.9210711 4.290598 
1 1 1   20    3    5 o   17.350   1.0493   2.9516   0.2509   3.9260   0.6061   2.2633   0.4282   19.719   1.5369   14.982   1.4290 4.737300 2.098650 
1 1 1   20    3    6 o   9.3314   1.3672   0.8228   0.1751   1.6071   0.4727   0.3615   0.2780   12.587   1.8776   6.0757   1.9879 6.511428 2.734473 
1 1 1   20    3    7 o   17.239   1.0558   2.9987   0.2570   3.2643   0.5283   2.7471   0.5005   17.984   1.4687   16.493   1.5172 1.491117 2.111694 
1 1 1   20    3    8 o   19.563   0.9976   3.8954   0.2702   3.5979   0.5950   4.1429   0.4949   18.849   1.5784   20.277   1.2204 -1.428337 1.995148 
1 1 1   20    3    9 o   20.944   1.0189   4.4173   0.2989   4.7101   0.6617   4.1762   0.5450   21.556   1.5349   20.331   1.3403 1.225866 2.037724 
1 1 1   20    3   10 o   17.075   1.0639   2.9969   0.2503   2.5469   0.5394   3.3866   0.4671   15.831   1.7037   18.320   1.2749 -2.488631 2.127873 
1 1 1   20    3   11 o   19.876   1.1933   3.8646   0.3218   3.0863   0.5283   5.0771   0.8230   17.448   1.5139   22.305   1.8449 -4.857119 2.386545 
1 1 1   20    3   12 o   32.244   1.1399   10.512   0.5140   9.7650   0.9287   11.439   1.1511   31.008   1.4975   33.479   1.7191 -2.471012 2.279864 
1 1 1   20    3   13 o   31.342   1.3064   10.304   0.5555   11.895   1.0176   8.3914   1.2234   34.206   1.4875   28.479   2.1479 5.727055 2.612731 
1 1 1   20    3   14 o   23.247   1.1936   5.4422   0.3852   4.2819   0.6729   6.9956   0.9009   20.424   1.6473   26.071   1.7277 -5.647915 2.387154 
1 1 1   20    3   15 o   13.404   2.0852   2.1029   0.3777   2.5525   0.6339   1.4403   0.9342   15.629   2.0282   11.180   3.6439 4.448447 4.170326 
1 1 1   20    4  -14 o   11.355   2.4723   1.4824   0.4246   1.8907   1.0176   1.1900   0.7285   12.505   3.7633   10.205   3.2073 2.300524 4.944614 
1 1 1   20    4  -13 o   7.7124   2.4587  -0.3080   0.5669  -0.1946   1.0566  -0.4393   1.2234   7.6136   3.3974   7.8113   3.5550 -0.1976948 4.917316 
1 1 1   20    4  -12 o   9.6751   2.8883   0.5399   0.6516   0.7340   1.5960   0.4059   1.1011   10.529   4.4365   8.8213   3.6994 1.707554 5.776530 
1 1 1   20    4  -11 o   21.529   1.9927   4.9011   0.5949   3.5924   1.1122   6.4062   1.2790   18.347   3.0310   24.712   2.5878 -6.365334 3.985492 
1 1 1   20    4  -10 o   15.008   2.6135   2.5604   0.5434   2.4079   1.2679   2.6748   0.9509   14.433   4.1626   15.582   3.1615 -1.149028 5.227014 
1 1 1   20    4   -9 o   24.567   1.6740   6.2988   0.5569   3.9427   1.0343   9.0476   1.2067   19.433   2.6613   29.700   2.0315 -10.26769 3.348063 
1 1 1   20    4   -8 f   20.843   1.5029   4.3042   0.4292   3.1475   0.7229   5.9947   1.0566   17.529   2.0620   24.156   2.1870 -6.626596 3.005810 
1 1 1   20    4   -7 o   37.471   1.2718   14.222   0.6708   12.507   1.2512   16.205   1.4458   35.053   1.7847   39.890   1.8123 -4.836365 2.543555 
1 1 1   20    4   -6 o   13.140   1.9158   1.8550   0.3440   1.5904   0.6562   2.1465   0.7229   12.120   2.7668   14.160   2.6507 -2.039818 3.831641 
1 1 1   20    4   -5 o   32.164   1.1469   10.293   0.5026   11.834   1.2401   9.2422   0.8453   34.090   1.8188   30.238   1.3977 3.851723 2.293815 
1 1 1   20    4   -4 f   15.568   1.3478   2.4268   0.2862   2.7360   0.7007   2.2132   0.4838   16.357   2.1418   14.780   1.6367 1.577277 2.695564 
1 1 1   20    4   -3 o   50.489   1.2869   25.863   0.9186   26.631   1.8740   25.124   1.8017   51.220   1.8294   49.758   1.8105 1.462746 2.573825 
1 1 1   20    4   -2 o   29.895   1.0876   8.8498   0.4481   6.2115   0.7841   12.367   1.0455   24.790   1.5815   35.000   1.4935 -10.20991 2.175233 
1 1 1   20    4   -1 o   46.313   1.3109   21.794   0.8551   22.499   1.6460   21.031   1.7795   47.132   1.7462   45.495   1.9557 1.636990 2.621850 
1 1 1   20    4    0 o   40.767   1.3215   16.863   0.7618   16.644   1.5181   17.083   1.5293   40.500   1.8743   41.034   1.8634 -0.5344582 2.642922 
1 1 1   20    4    1 o   17.562   1.3782   3.1344   0.3376   3.1419   0.6173   3.1252   0.7452   17.612   1.7524   17.512   2.1276 0.9980011E-01 2.756365 
1 1 1   20    4    2 o   36.074   1.1674   12.906   0.5846   10.644   1.0176   15.960   1.3735   32.453   1.5679   39.695   1.7301 -7.241550 2.334862 
1 1 1   20    4    3 o   13.770   1.6635   1.9593   0.3150   1.6238   0.5839   2.3523   0.6840   12.377   2.4459   15.164   2.2553 -2.787632 3.326991 
1 1 1   20    4    4 o   21.965   1.3960   4.9076   0.4329   4.5544   0.8286   5.2940   0.9064   21.142   1.9595   22.788   1.9888 -1.645752 2.791999 
1 1 1   20    4    5 o   29.777   1.2150   8.9973   0.5101   8.7028   0.9676   9.3257   1.0788   29.281   1.6523   30.274   1.7818 -0.9930573 2.429964 
1 1 1   20    4    6 o   16.079   1.4647   2.4739   0.2598   3.1252   0.9231   2.2188   0.3615   17.327   2.6639   14.832   1.2185 2.494468 2.929312 
1 1 1   20    4    7 o   23.184   1.1023   5.4741   0.3551   4.1040   0.6784   6.9790   0.7452   20.099   1.6878   26.270   1.4183 -6.171610 2.204551 
1 1 1   20    4    8 o   9.2122   1.4920   0.9365   0.2048   0.3503   0.4727   1.3847   0.3615   6.7368   2.5521   11.688   1.5463 -4.950783 2.984036 
1 1 1   20    4    9 o   27.874   1.0469   7.6840   0.4007   9.3590   0.9787   6.5230   0.6784   30.348   1.6125   25.400   1.3355 4.948509 2.093741 
1 1 1   20    4   10 o   16.904   1.4704   2.9021   0.3436   2.0687   0.6117   3.9705   0.7841   14.154   2.1609   19.655   1.9947 -5.500955 2.940803 
1 1 1   20    4   11 o   36.249   1.2965   13.272   0.6477   12.028   1.1177   14.987   1.5404   34.351   1.6270   38.148   2.0190 -3.797070 2.592921 
1 1 1   20    4   12 o   20.700   1.3735   4.4301   0.4000   5.1383   0.8564   3.8092   0.7507   22.253   1.9242   19.147   1.9604 3.106091 2.746967 
1 1 1   20    4   13 o   18.374   1.2710   3.4737   0.3269   3.3977   0.6006   3.5645   0.7174   18.197   1.6502   18.551   1.9335 -0.3537388 2.541944 
1 1 1   20    4   14 o   16.890   1.9616   3.1551   0.4574   2.9250   0.9120   3.3866   0.9176   16.088   2.9439   17.691   2.5933 -1.602308 3.923203 
1 1 1   20    5  -12 o   16.490   5.0350   0.0000   0.0000  ?   ?    3.7147   1.8129  ?   ?    16.490   5.0350      ?      ? 
1 1 1   20    5  -11 o   10.966   2.7936   1.1773   0.5971   0.3170   1.4125   1.8073   1.0343   9.4930   4.0921   12.439   3.8042 -2.946369 5.587262 
1 1 1   20    5  -10 o   9.0493   2.7791   0.1839   0.6593  -0.0556   1.4959   0.3726   1.1789   9.1195   4.0566   8.9792   3.7997 0.1402998 5.558200 
1 1 1   20    5   -9 o   31.207   1.4984   10.073   0.6582   8.6806   1.2456   11.633   1.3958   28.908   2.1545   33.506   2.0829 -4.598387 2.996725 
1 1 1   20    5   -8 o   24.435   1.6651   6.2336   0.5574   4.1874   1.0399   8.5972   1.2012   19.989   2.6012   28.881   2.0795 -8.892345 3.330211 
1 1 1   20    5   -7 o   18.486   1.8606   3.5744   0.4853   3.7703   1.0232   3.3977   0.9231   18.945   2.7005   18.028   2.5602 0.9164677 3.721211 
1 1 1   20    5   -6 o   23.023   1.4522   5.4441   0.4727   5.2940   0.9454   5.5943   0.9454   22.697   2.0826   23.349   2.0244 -0.6521549 2.904367 
1 1 1   20    5   -5 o   21.880   1.4651   4.9110   0.4531   4.9715   0.8953   4.8491   0.9176   22.027   2.0323   21.733   2.1109 0.2933273 2.930238 
1 1 1   20    5   -4 o   50.896   1.5290   26.461   1.0600   25.719   1.8184   27.499   2.5413   50.244   1.8096   51.549   2.4650 -1.304111 3.057903 
1 1 1   20    5   -3 o   24.962   1.2300   6.3842   0.4283   6.9623   0.8119   5.7389   0.9064   26.210   1.5488   23.714   1.9112 2.496305 2.459995 
1 1 1   20    5   -2 f   8.7846   2.1619   0.7097   0.3424   1.0232   0.6506   0.3615   0.7229   9.8257   3.0197   7.7436   3.0945 2.082123 4.323738 
1 1 1   20    5   -1 o   9.1003   2.3207   0.7433   0.3841   1.0343   0.8341   0.4949   0.7118   10.110   3.4432   8.0903   3.1125 2.019947 4.641441 
1 1 1   20    5    0 o   45.946   1.3217   20.864   0.8229   17.695   1.3569   25.747   2.0909   41.758   1.6247   50.135   2.0853 -8.376972 2.643493 
1 1 1   20    5    1 o   16.641   1.5550   2.8217   0.3558   2.6804   0.6173   3.0140   0.8397   16.208   1.9042   17.074   2.4589 -0.8662624 3.110014 
1 1 1   20    5    2 o   14.506   1.6757   2.1718   0.3337   1.8184   0.6006   2.6136   0.7507   13.090   2.3820   15.921   2.3576 -2.830813 3.351498 
1 1 1   20    5    3 o   39.586   1.3332   15.747   0.7322   13.902   1.2790   18.218   1.7128   36.976   1.7295   42.196   2.0295 -5.220036 2.666495 
1 1 1   20    5    4 o   8.7365   2.1599   0.7237   0.3246   0.5895   0.5783   0.8953   0.7396   8.0015   2.8546   9.4715   3.2422 -1.470008 4.319778 
1 1 1   20    5    5 o   14.343   2.1046   2.2231   0.4120   1.8240   0.7674   2.6859   0.8897   12.917   3.0213   15.769   2.9308 -2.852015 4.209216 
1 1 1   20    5    6 o   11.358   2.0232   1.4252   0.3350   1.8407   0.6284   0.9509   0.7174   13.117   2.4855   9.6001   3.1931 3.516798 4.046437 
1 1 1   20    5    7 o   31.313   1.1871   9.3454   0.4696   12.618   1.4014   7.6963   0.7062   35.039   1.9997   27.586   1.2801 7.453362 2.374290 
1 1 1   20    5    8 o   30.295   1.1091   9.2954   0.4723   10.026   1.0288   8.6750   0.8731   31.367   1.6399   29.223   1.4938 2.143572 2.218276 
1 1 1   20    5    9 o   24.182   1.2618   6.0218   0.4294   6.4729   0.8397   5.5498   0.8786   25.151   1.6693   23.213   1.8925 1.937546 2.523527 
1 1 1   20    5   10 o   37.413   1.4912   14.806   0.7694   12.673   1.6516   16.666   1.4403   34.637   2.3842   40.189   1.7919 -5.552551 2.982460 
1 1 1   20    5   11 o   16.185   1.4840   2.7612   0.3336   3.2643   0.6562   2.2411   0.6784   17.777   1.8456   14.594   2.3244 3.183099 2.968023 
1 1 1   20    5   12 o   11.494   1.9411   1.4801   0.3138   1.0788   0.5839   1.9463   0.6784   9.7800   2.8262   13.208   2.6617 -3.428007 3.882237 
1 1 1   20    6  -10 o   17.468   4.0406   0.0000   0.0000  ?   ?    3.7703   1.3847  ?   ?    17.468   4.0406      ?      ? 
1 1 1   20    6   -9 o   8.9988   2.5434   0.6429   0.4837   0.4838   1.1622   0.7563   0.8286   9.0636   3.8009   8.9340   3.3806 0.1295471 5.086776 
1 1 1   20    6   -8 o   12.292   2.4340   1.7172   0.4370   1.9964   0.9620   1.4848   0.8008   13.137   3.5692   11.446   3.3104 1.691239 4.868012 
1 1 1   20    6   -7 o   38.750   1.5120   15.674   0.8278   14.725   1.6071   16.683   1.7072   37.539   2.1406   39.960   2.1361 -2.420792 3.024081 
1 1 1   20    6   -6 o   10.086   2.4926   1.0699   0.4415   0.8675   0.9843   1.2345   0.8008   9.6457   3.6744   10.527   3.3692 -0.8813543 4.985226 
1 1 1   20    6   -5 o   37.684   1.3627   14.293   0.7060   12.290   1.2012   17.150   1.7128   34.652   1.7332   40.715   2.1034 -6.062527 2.725421 
1 1 1   20    6   -4 o   22.939   1.4119   5.3344   0.4520   4.3375   0.8063   6.6064   1.0288   20.546   1.9623   25.332   2.0306 -4.786278 2.823821 
1 1 1   20    6   -3 o   13.213   3.0455   1.8025   0.6744   3.2476   1.5960   0.7452   1.1678   16.501   4.6420   9.9255   3.9437 6.575616 6.090996 
1 1 1   20    6   -2 o   33.486   1.2790   11.435   0.5994   11.027   1.0955   11.928   1.3235   32.886   1.6656   34.085   1.9414 -1.199394 2.558018 
1 1 1   20    6   -1 o   9.2196   2.3777   0.7889   0.4063   0.6339   0.8564   0.9287   0.7730   8.8596   3.4128   9.5797   3.3115 -0.7200565 4.755340 
1 1 1   20    6    0 o   26.905   1.2652   7.4205   0.4794   7.9299   0.9398   6.8900   0.9787   27.883   1.6852   25.927   1.8875 1.956890 2.530336 
1 1 1   20    6    1 o   34.175   1.3854   11.810   0.6586   10.176   1.1567   13.969   1.5293   31.529   1.8343   36.820   2.0766 -5.290997 2.770749 
1 1 1   20    6    2 o   40.768   1.3690   17.082   0.7867   18.940   1.5960   15.276   1.5515   43.000   1.8558   38.535   2.0131 4.464172 2.737979 
1 1 1   20    6    3 o   36.271   1.3031   13.396   0.6582   12.718   1.1789   14.253   1.4903   35.315   1.6691   37.228   2.0016 -1.912682 2.606256 
1 1 1   20    6    4 o   21.525   1.5677   4.7962   0.4762   4.7935   0.9176   4.7991   0.9898   21.547   2.1292   21.503   2.3017 0.4439354E-01 3.135426 
1 1 1   20    6    5 o   14.517   2.5557   2.4776   0.5175   1.4681   1.5014   3.0085   0.7897   12.043   4.5526   16.990   2.3238 -4.947132 5.111391 
1 1 1   20    6    6 o   11.022   2.1858   1.3393   0.3612   1.8796   0.7952   0.8897   0.6617   12.886   3.1153   9.1578   3.0668 3.728591 4.371580 
1 1 1   20    6    7 f   8.6228   2.0814   0.7339   0.3151   0.3948   0.6061   1.1011   0.6562   7.2848   2.8577   9.9607   3.0268 -2.675903 4.162723 
1 1 1   20    6    8 o   18.402   2.3360   3.7572   0.5118   3.8370   1.4736   3.7147   0.7841   17.903   4.1862   18.901   2.0742 -0.9979954 4.671921 
1 1 1   20    6    9 o   6.3705   1.9169   0.0940   0.3014   0.1223   0.5617   0.0612   0.6506   6.2544   2.6334   6.4866   2.7863 -0.2322578 3.833884 
1 1 1   20    6   10 o   7.1536   1.9747   0.4055   0.2891   0.3615   0.5728   0.4504   0.5839   6.9908   2.7669   7.3163   2.8181 -0.3254733 3.949329 
1 1 1   20    7   -7 o   18.148   2.2222   3.7152   0.5424   3.9816   1.2623   3.5145   0.9509   18.331   3.5705   17.965   2.6466 0.3661003 4.444447 
1 1 1   20    7   -6 o   24.793   1.8928   6.6885   0.6602   5.8556   1.3013   7.5462   1.3402   23.119   2.8142   26.466   2.5319 -3.346762 3.785505 
1 1 1   20    7   -5 f   22.671   1.7514   5.5427   0.5481   4.9826   1.1956   6.0169   1.0121   21.405   2.7928   23.937   2.1141 -2.531816 3.502755 
1 1 1   20    7   -4 o   10.303   2.8697   0.7598   0.5727   2.1020   1.6071   0.0167   0.8897   13.227   4.7546   7.3784   3.2149 5.848887 5.739460 
1 1 1   20    7   -3 o   30.720   1.5919   9.8833   0.6908   10.571   1.4014   9.2144   1.3624   31.804   2.2031   29.637   2.2986 2.167734 3.183857 
1 1 1   20    7   -2 o   10.186   2.7654   0.9184   0.4598   1.3346   1.6015   0.7507   0.6451   11.737   4.6326   8.6345   3.0212 3.102809 5.530701 
1 1 1   20    7   -1 o   25.050   1.9383   6.9650   0.6141   5.5442   1.5237   7.9243   1.0288   22.385   3.4034   27.715   1.8560 -5.329958 3.876561 
1 1 1   20    7    0 o   19.027   2.8188   4.3370   0.6842   3.6424   1.8073   4.7601   1.1011   16.888   5.0016   21.166   2.6010 -4.277723 5.637543 
1 1 1   20    7    1 o   41.842   1.4924   18.105   0.8773   20.286   1.9241   16.277   1.6127   44.086   2.1822   39.597   2.0363 4.488823 2.984735 
1 1 1   20    7    2 o   13.558   2.1214   2.0549   0.3962   2.0965   0.7897   2.0131   0.7952   13.712   2.9635   13.404   3.0362 0.3077154 4.242763 
1 1 1   20    7    3 o   22.950   1.3324   5.4248   0.4300   5.1828   0.8008   5.7055   0.9287   22.436   1.7846   23.463   1.9790 -1.026907 2.664793 
1 1 1   20    7    4 o   19.115   2.3333   3.9514   0.5246   4.6322   1.5849   3.6146   0.7841   19.628   4.1636   18.602   2.1075 1.025801 4.666602 
1 1 1   20    7    5 o   9.8898   2.6003   0.9856   0.4929   0.7118   1.0232   1.2401   0.9509   9.2361   3.6846   10.543   3.6702 -1.307301 5.200675 
1 1 1   20    7    6 o   8.4889   2.0429   0.7633   0.2926   0.7452   0.6395   0.7785   0.5394   8.4949   3.0046   8.4829   2.7689 0.1200867E-01 4.085876 
1 1 1   20    7    7 o   13.861   2.4220   2.3008   0.4791   1.8073   0.9898   2.7638   0.9287   12.216   3.7187   15.505   3.1043 -3.289735 4.844067 
1 1 1   21    0  -17 o   9.7909   4.9301   1.6293   1.1789   1.6293   1.1789   1.6293   1.1789   9.7909   4.9301   9.7909   4.9301 -0.000000 0.000000 
1 1 1   21    0  -16 o   6.1756   4.0404   0.0834   1.1900   0.0834   1.1900   0.0834   1.1900   6.1756   4.0404   6.1756   4.0404 -0.000000 0.000000 
1 1 1   21    0  -15 o   6.3533   4.0141   0.3281   1.0621   0.3281   1.0621   0.3281   1.0621   6.3533   4.0141   6.3533   4.0141 -0.000000 0.000000 
1 1 1   21    0  -14 o   5.2874   3.4554   0.0167   0.8675   0.0167   0.8675   0.0167   0.8675   5.2874   3.4554   5.2874   3.4554 -0.000000 0.000000 
1 1 1   21    0  -13 o   19.420   2.1203   3.9538   0.8063   3.9538   0.8063   3.9538   0.8063   19.420   2.1203   19.420   2.1203 -0.000000 0.000000 
1 1 1   21    0  -12 o   20.088   1.7845   4.1651   0.7062   4.1651   0.7062   4.1651   0.7062   20.088   1.7845   20.088   1.7845 -0.000000 0.000000 
1 1 1   21    0  -11 o   4.2780   2.9362  -0.3948   0.7674  -0.3948   0.7674  -0.3948   0.7674   4.2780   2.9362   4.2780   2.9362 -0.000000 0.000000 
1 1 1   21    0  -10 o   79.706   3.1115   65.174   4.9437   65.174   4.9437   65.174   4.9437   79.706   3.1115   79.706   3.1115 -0.000000 0.000000 
1 1 1   21    0   -9 o   6.8317   3.7147   0.6896   0.7062   0.6896   0.7062   0.6896   0.7062   6.8317   3.7147   6.8317   3.7147 -0.000000 0.000000 
1 1 1   21    0   -8 o   6.2665   3.6393   0.5172   0.7340   0.5172   0.7340   0.5172   0.7340   6.2665   3.6393   6.2665   3.6393 -0.000000 0.000000 
1 1 1   21    0   -7 o   9.1308   3.8537   1.2012   0.7062   1.2012   0.7062   1.2012   0.7062   9.1308   3.8537   9.1308   3.8537 -0.000000 0.000000 
1 1 1   21    0   -6 f   59.656   2.5974   36.135   3.0863   36.135   3.0863   36.135   3.0863   59.656   2.5974   59.656   2.5974 -0.000000 0.000000 
1 1 1   21    0   -5 o   24.020   2.0546   5.9279   0.9732   5.9279   0.9732   5.9279   0.9732   24.020   2.0546   24.020   2.0546 -0.000000 0.000000 
1 1 1   21    0   -4 o   38.707   1.9719   15.176   1.5181   15.176   1.5181   15.176   1.5181   38.707   1.9719   38.707   1.9719 -0.000000 0.000000 
1 1 1   21    0   -3 o   10.470   4.0467   1.5181   0.8008   1.5181   0.8008   1.5181   0.8008   10.470   4.0467   10.470   4.0467 -0.000000 0.000000 
1 1 1   21    0   -2 o   16.987   2.2366   2.9584   0.7563   2.9584   0.7563   2.9584   0.7563   16.987   2.2366   16.987   2.2366 -0.000000 0.000000 
1 1 1   21    0   -1 o   64.124   2.7820   41.746   3.5534   41.746   3.5534   41.746   3.5534   64.124   2.7820   64.124   2.7820 -0.000000 0.000000 
1 1 1   21    0    0 o   53.231   2.4240   28.717   2.5691   28.717   2.5691   28.717   2.5691   53.231   2.4240   53.231   2.4240 -0.000000 0.000000 
1 1 1   21    0    1 o   48.684   2.2259   23.995   2.1576   23.995   2.1576   23.995   2.1576   48.684   2.2259   48.684   2.2259 -0.000000 0.000000 
1 1 1   21    0    2 o   41.063   2.0284   17.072   1.6572   17.072   1.6572   17.072   1.6572   41.063   2.0284   41.063   2.0284 -0.000000 0.000000 
1 1 1   21    0    3 o   48.258   2.2401   23.589   2.1521   23.589   2.1521   23.589   2.1521   48.258   2.2401   48.258   2.2401 -0.000000 0.000000 
1 1 1   21    0    4 o   20.348   1.2812   4.1985   0.5172   4.1985   0.5172   4.1985   0.5172   20.348   1.2812   20.348   1.2812 -0.000000 0.000000 
1 1 1   21    0    5 o   13.591   1.5483   1.9241   0.4115   1.9241   0.4115   1.9241   0.4115   13.591   1.5483   13.591   1.5483 -0.000000 0.000000 
1 1 1   21    0    6 o   34.293   1.4324   11.856   0.9787   11.856   0.9787   11.856   0.9787   34.293   1.4324   34.293   1.4324 -0.000000 0.000000 
1 1 1   21    0    7 o   24.522   1.3350   6.0836   0.6506   6.0836   0.6506   6.0836   0.6506   24.522   1.3350   24.522   1.3350 -0.000000 0.000000 
1 1 1   21    0    8 o   57.064   2.0670   32.965   2.3523   32.965   2.3523   32.965   2.3523   57.064   2.0670   57.064   2.0670 -0.000000 0.000000 
1 1 1   21    0    9 o   27.937   1.3302   7.8854   0.7396   7.8854   0.7396   7.8854   0.7396   27.937   1.3302   27.937   1.3302 -0.000000 0.000000 
1 1 1   21    0   10 o   18.986   1.5277   3.6925   0.5728   3.6925   0.5728   3.6925   0.5728   18.986   1.5277   18.986   1.5277 -0.000000 0.000000 
1 1 1   21    0   11 o   18.446   1.5120   3.4923   0.5505   3.4923   0.5505   3.4923   0.5505   18.446   1.5120   18.446   1.5120 -0.000000 0.000000 
1 1 1   21    0   12 o   38.220   1.3789   14.742   1.0510   14.742   1.0510   14.742   1.0510   38.220   1.3789   38.220   1.3789 -0.000000 0.000000 
1 1 1   21    0   13 o   26.533   1.4020   7.1402   0.7396   7.1402   0.7396   7.1402   0.7396   26.533   1.4020   26.533   1.4020 -0.000000 0.000000 
1 1 1   21    0   14 o   4.9174   3.0592   0.2113   0.5895   0.2113   0.5895   0.2113   0.5895   4.9174   3.0592   4.9174   3.0592 -0.000000 0.000000 
1 1 1   21    0   15 o   16.449   2.6337   2.9362   0.8119   2.9362   0.8119   2.9362   0.8119   16.449   2.6337   16.449   2.6337 -0.000000 0.000000 
1 1 1   21    0   16 o   11.105   2.8434   1.4848   0.5450   1.4848   0.5450   1.4848   0.5450   11.105   2.8434   11.105   2.8434 -0.000000 0.000000 
1 1 1   21    0   17 o   7.4999   4.2767   0.8897   0.9898   0.8897   0.9898   0.8897   0.9898   7.4999   4.2767   7.4999   4.2767 -0.000000 0.000000 
1 1 1   21    1  -16 o   12.810   3.8667   2.0075   1.0733   2.0075   1.0733  ?   ?    12.810   3.8667  ?   ?       ?      ? 
1 1 1   21    1  -15 o   9.9253   3.1914  -0.6920   1.0227  -2.1465   2.0909   0.7007   2.0019   8.5865   4.1332   11.264   4.8638 -2.677587 6.382836 
1 1 1   21    1  -14 o   19.072   3.6297   4.2041   1.3346   4.2041   1.3346  ?   ?    19.072   3.6297  ?   ?       ?      ? 
1 1 1   21    1  -13 o   7.7527   2.2900   0.2165   0.4202   0.1057   0.8842   0.3170   0.8008   7.6590   3.2676   7.8463   3.2091 -0.1872911 4.579905 
1 1 1   21    1  -12 o   33.804   1.1844   11.524   0.5612   13.413   1.2512   9.9874   1.0176   36.273   1.7247   31.334   1.6239 4.938816 2.368871 
1 1 1   21    1  -11 o   12.319   2.1411   1.6569   0.3793   1.1177   0.7396   2.2244   0.7785   10.265   3.2327   14.374   2.8083 -4.108708 4.282208 
1 1 1   21    1  -10 o   43.834   1.4041   19.644   0.8703   19.302   1.7406   19.986   1.7406   43.444   2.0032   44.224   1.9679 -0.7802124 2.808138 
1 1 1   21    1   -9 o   32.279   1.2854   10.611   0.5867   10.482   1.1789   10.738   1.1678   32.078   1.8376   32.480   1.7977 -0.4018402 2.570715 
1 1 1   21    1   -8 o   34.050   1.2503   11.723   0.6003   10.493   1.1400   13.090   1.2679   32.168   1.7719   35.931   1.7643 -3.762836 2.500515 
1 1 1   21    1   -7 o   26.511   1.2755   7.1198   0.4781   6.9067   0.9398   7.3404   0.9732   26.108   1.7998   26.914   1.8079 -0.8057537 2.551051 
1 1 1   21    1   -6 o   22.555   1.4937   5.1638   0.4589   7.5017   1.0288   3.2809   0.8286   27.191   1.8918   17.918   2.3121 9.272371 2.987397 
1 1 1   21    1   -5 o   29.454   1.3095   8.6244   0.5346   11.500   1.2401   6.4451   0.9398   33.691   1.8404   25.218   1.8634 8.472973 2.619009 
1 1 1   21    1   -4 o   57.510   1.8108   33.531   1.4589   37.831   3.2587   30.046   2.6414   60.757   2.6817   54.262   2.4340 6.495449 3.621586 
1 1 1   21    1   -3 o   50.819   1.6106   26.021   1.1477   23.056   2.0853   29.651   2.5525   47.658   2.1878   53.980   2.3643 -6.321171 3.221231 
1 1 1   21    1   -2 o   23.016   1.3455   5.3549   0.4379   5.4386   0.8786   5.2718   0.8731   23.196   1.8939   22.836   1.9116 0.3608322 2.690937 
1 1 1   21    1   -1 o   40.618   1.4328   16.695   0.8229   16.299   1.6293   17.100   1.6627   40.131   2.0301   41.106   2.0225 -0.9758224 2.865569 
1 1 1   21    1    0 o   35.738   1.3482   12.713   0.6721   10.304   1.1956   15.804   1.5348   31.938   1.8717   39.538   1.9409 -7.600222 2.696409 
1 1 1   21    1    1 o   13.991   1.8763   2.0484   0.3614   2.3523   0.7118   1.7350   0.7340   15.216   2.3390   12.767   2.9345 2.448531 3.752626 
1 1 1   21    1    2 o   77.296   2.1429   61.187   2.2848   59.780   4.0261   63.033   5.2829   76.528   2.6305   78.065   3.3836 -1.537163 4.285845 
1 1 1   21    1    3 o   45.097   1.4824   20.460   0.9386   23.334   2.0687   18.073   1.7183   47.955   2.1569   42.238   2.0341 5.716839 2.964739 
1 1 1   21    1    4 o   42.850   1.3139   18.132   0.7546   16.288   1.2345   21.031   1.9408   40.195   1.5357   45.504   2.1325 -5.309212 2.627898 
1 1 1   21    1    5 o   34.417   1.2389   12.022   0.5999   12.735   1.1622   11.261   1.2401   35.501   1.6369   33.334   1.8601 2.167233 2.477779 
1 1 1   21    1    6 o   21.722   1.1087   4.4217   0.3181   2.7805   0.5005   7.2848   0.8731   16.598   1.5077   26.845   1.6261 -10.24781 2.217501 
1 1 1   21    1    7 o   14.326   1.0712   2.0550   0.2151   2.4913   0.4727   1.6905   0.3948   15.711   1.5043   12.941   1.5255 2.770738 2.142440 
1 1 1   21    1    8 o   41.409   1.0445   17.309   0.6115   17.917   1.2456   16.722   1.2012   42.123   1.4786   40.694   1.4758 1.428940 2.089088 
1 1 1   21    1    9 o   26.359   0.9511   6.9607   0.3516   8.3581   0.7730   5.7945   0.6451   28.767   1.3435   23.952   1.3466 4.815125 1.902192 
1 1 1   21    1   10 o   20.630   1.0397   4.1733   0.2871   2.4190   0.4838   6.7343   0.7062   15.446   1.5661   25.814   1.3679 -10.36786 2.079367 
1 1 1   21    1   11 o   57.168   1.3540   33.210   1.0836   31.441   1.9741   35.362   2.4023   55.571   1.7762   58.765   2.0440 -3.193439 2.707939 
1 1 1   21    1   12 o   9.9761   1.5108   1.0173   0.2342   1.9908   0.5172   0.2113   0.4282   13.954   1.8531   5.9983   2.3865 7.955688 3.021507 
1 1 1   21    1   13 o   13.569   1.3630   1.8907   0.2614   1.8073   0.5227   1.9741   0.5227   13.262   1.9708   13.877   1.8835 -0.6147203 2.726047 
1 1 1   21    1   14 o   18.756   1.4317   3.6830   0.3606   3.7870   0.6173   3.5367   0.8675   19.214   1.6063   18.299   2.3703 0.9147511 2.863344 
1 1 1   21    1   15 o   15.050   1.6871   2.5467   0.3260   3.4478   0.6228   1.5571   0.6840   18.315   1.7003   11.785   2.9145 6.530295 3.374156 
1 1 1   21    1   16 o   21.140   1.3832   4.8216   0.3929   5.8890   0.7340   3.5924   0.8453   23.921   1.5343   18.360   2.3019 5.560709 2.766392 
1 1 1   21    2  -14 o   9.0695   3.8316   0.4393   1.1956   0.4393   1.1956  ?   ?    9.0695   3.8316  ?   ?       ?      ? 
1 1 1   21    2  -13 o   10.022   2.5723   1.0208   0.4678   1.1567   1.0232   0.9064   0.8619   10.507   3.7921   9.5375   3.4767 0.9690599 5.144602 
1 1 1   21    2  -12 o   16.306   2.3739   2.9613   0.5273   2.8583   1.2012   3.0418   0.9398   15.696   3.8502   16.915   2.7780 -1.218498 4.747782 
1 1 1   21    2  -11 f   36.839   1.7314   14.111   0.8832   13.836   1.5737   14.464   2.0131   36.602   2.1498   37.076   2.7148 -0.4741402 3.462892 
1 1 1   21    2  -10 o   8.7663   2.1211   0.7076   0.3184   0.3559   0.5561   1.1789   0.7452   7.0682   2.7444   10.465   3.2348 -3.396359 4.242159 
1 1 1   21    2   -9 o   16.721   2.0412   2.9704   0.4573   2.9584   0.8063   2.9862   1.0566   16.926   2.3820   16.516   3.3154 0.4099331 4.082379 
1 1 1   21    2   -8 f   6.7623   1.9994   0.0866   0.3222  -0.1557   0.6006   0.3670   0.6951   5.8680   2.5948   7.6567   3.0425 -1.788636 3.998736 
1 1 1   21    2   -7 o   18.759   1.8087   3.8417   0.4132   6.9845   0.9454   1.4014   0.7340   26.183   1.8053   11.335   3.1347 14.84786 3.617420 
1 1 1   21    2   -6 o   23.472   1.4390   5.6285   0.4671   4.0039   0.8675   7.5239   1.0121   19.761   2.1950   27.183   1.8616 -7.422310 2.878095 
1 1 1   21    2   -5 o   18.877   1.5228   3.6706   0.4004   2.9250   0.7952   4.4265   0.8063   16.891   2.3539   20.863   1.9325 -3.971577 3.045564 
1 1 1   21    2   -4 o   64.115   1.7538   42.133   1.5883   43.609   3.2976   40.762   3.0641   65.164   2.5303   63.066   2.4293 2.098351 3.507635 
1 1 1   21    2   -3 o   26.884   1.2512   7.3171   0.4752   7.8520   0.9732   6.8066   0.9287   27.848   1.7473   25.920   1.7914 1.928286 2.502445 
1 1 1   21    2   -2 o   38.193   1.2860   14.723   0.6919   13.469   1.2957   16.160   1.4848   36.466   1.7766   39.919   1.8597 -3.453487 2.571918 
1 1 1   21    2   -1 o   12.235   2.1845   1.6232   0.3917   1.0399   0.8063   2.1743   0.7618   10.168   3.3853   14.303   2.7618 -4.135240 4.368998 
1 1 1   21    2    0 o   17.590   1.7186   3.1792   0.4253   3.4756   0.8397   2.8750   0.8619   18.449   2.2758   16.731   2.5759 1.718178 3.437234 
1 1 1   21    2    1 o   73.042   2.1293   54.740   2.1500   50.588   3.7536   60.308   5.0326   70.107   2.6771   75.976   3.3120 -5.869225 4.258613 
1 1 1   21    2    2 o   52.557   1.4068   27.877   1.0383   32.987   2.2633   23.545   1.9185   56.979   1.9861   48.135   1.9928 8.843369 2.813527 
1 1 1   21    2    3 o   24.406   1.2709   6.0312   0.4374   6.7621   0.9064   5.3496   0.8453   25.842   1.7538   22.971   1.8399 2.871214 2.541840 
1 1 1   21    2    4 o   25.272   1.2960   6.4709   0.4624   5.9224   0.8953   7.0568   0.9565   24.162   1.8527   26.383   1.8127 -2.220808 2.592005 
1 1 1   21    2    5 o   24.138   1.1377   5.6000   0.3679   4.3375   0.5895   7.6963   0.9787   20.732   1.4216   27.545   1.7766 -6.813530 2.275367 
1 1 1   21    2    6 o   34.344   1.2025   12.209   0.5665   9.8484   1.2067   14.297   1.0677   31.076   1.9416   37.613   1.4193 -6.537100 2.405024 
1 1 1   21    2    7 o   19.912   0.9982   4.0355   0.2780   3.3143   0.5505   4.7713   0.5617   18.084   1.5221   21.739   1.2918 -3.654095 1.996410 
1 1 1   21    2    8 o   55.721   1.2807   31.598   1.0085   32.821   2.0742   30.440   1.9630   56.761   1.8272   54.682   1.7949 2.079266 2.561312 
1 1 1   21    2    9 o   16.418   1.1137   2.7260   0.2578   2.4524   0.4894   3.0307   0.5450   15.550   1.5735   17.286   1.5764 -1.736113 2.227321 
1 1 1   21    2   10 o   41.163   1.0963   17.231   0.6363   16.455   1.3068   17.967   1.2401   40.227   1.6243   42.098   1.4729 -1.870228 2.192630 
1 1 1   21    2   11 o   20.950   1.0736   4.4820   0.3156   3.8204   0.6284   5.1494   0.6339   19.366   1.6224   22.535   1.4066 -3.168941 2.147234 
1 1 1   21    2   12 o   24.169   1.0389   5.9460   0.3536   5.9168   0.7452   5.9724   0.6729   24.090   1.5466   24.248   1.3875 -0.1584263 2.077766 
1 1 1   21    2   13 o   36.187   1.3570   13.341   0.6833   11.428   1.2012   15.865   1.5849   33.296   1.8038   39.077   2.0279 -5.781757 2.714000 
1 1 1   21    2   14 o   17.465   2.1184   3.7080   0.4217   4.4654   0.6673   2.4079   1.1455   20.837   1.6013   14.092   3.9225 6.744493 4.236749 
1 1 1   21    3  -13 o   13.114   4.8021   0.0000   0.0000  ?   ?    2.1966   1.6460  ?   ?    13.114   4.8021      ?      ? 
1 1 1   21    3  -12 o   26.886   2.8066   8.5104   0.8821   8.8919   1.3847   7.8409   2.4301   29.004   2.3871   24.769   5.0804 4.234774 5.613232 
1 1 1   21    3  -11 f   10.209   2.6356   0.8625   0.5223   0.0000   0.9176   2.0019   1.2123   7.4554   3.2564   12.963   4.1451 -5.507711 5.271279 
1 1 1   21    3  -10 o   14.033   2.5818   2.2622   0.5408   1.4014   1.0733   3.1364   1.0899   11.355   3.9043   16.711   3.3793 -5.356364 5.163633 
1 1 1   21    3   -9 o   24.861   1.7094   6.4325   0.5915   6.4785   1.3179   6.3951   1.0733   24.841   2.6528   24.882   2.1567 -0.4076195E-01 3.418867 
1 1 1   21    3   -8 o   38.913   1.4059   15.490   0.7667   14.842   1.4069   16.266   1.6850   38.091   1.8468   39.735   2.1203 -1.643559 2.811766 
1 1 1   21    3   -7 o   9.0976   2.2447   0.7817   0.3604   1.1011   0.7618   0.4949   0.6840   10.212   3.2881   7.9827   3.0566 2.229763 4.489316 
1 1 1   21    3   -6 o   22.638   1.3560   5.2347   0.4335   5.1605   0.8897   5.3051   0.8453   22.466   1.9802   22.810   1.8529 -0.3437729 2.711905 
1 1 1   21    3   -5 f   32.147   1.3776   10.537   0.6185   10.738   1.3680   10.371   1.1289   32.367   2.1132   31.926   1.7679 0.4409828 2.755225 
1 1 1   21    3   -4 o   50.665   1.5057   26.326   1.0788   25.725   2.1410   26.937   2.1743   50.077   2.1377   51.253   2.1211 -1.176281 3.011449 
1 1 1   21    3   -3 o   21.013   1.4568   4.5293   0.4307   5.1939   0.8842   3.8982   0.8397   22.542   1.9612   19.485   2.1547 3.056746 2.913650 
1 1 1   21    3   -2 o   34.790   1.1859   12.378   0.5780   13.819   1.1289   10.866   1.1845   36.925   1.5286   32.655   1.8136 4.270504 2.371875 
1 1 1   21    3   -1 o   19.769   1.4373   4.0292   0.3797   4.1596   0.6451   3.8426   0.9231   20.249   1.5929   19.289   2.3928 0.9594784 2.874530 
1 1 1   21    3    0 o   72.650   1.8429   54.840   1.8836   55.198   3.5701   54.441   3.9872   73.064   2.4431   72.235   2.7599 0.8291702 3.685876 
1 1 1   21    3    1 o   27.551   1.1823   7.5850   0.4502   6.7009   0.7785   8.7974   1.0677   25.718   1.5136   29.384   1.8168 -3.666069 2.364670 
1 1 1   21    3    2 o   21.046   1.3996   4.5618   0.4080   5.8612   0.8508   3.3644   0.7841   23.993   1.7731   18.099   2.1662 5.894522 2.799289 
1 1 1   21    3    3 o   12.482   1.8440   1.6502   0.3089   1.4625   0.5394   1.9018   0.7229   11.705   2.3868   13.260   2.8115 -1.554435 3.688026 
1 1 1   21    3    4 o   8.6672   2.1853   0.6472   0.3544   1.0343   0.6951   0.2447   0.7229   9.9117   3.1357   7.4226   3.0446 2.489169 4.370641 
1 1 1   21    3    5 o   13.586   1.8236   1.9977   0.3396   1.0288   0.6451   3.0752   0.7174   9.8429   3.0031   17.330   2.0697 -7.486891 3.647224 
1 1 1   21    3    6 f   19.652   1.1263   3.9704   0.3069   3.2476   0.6339   4.6489   0.5950   17.861   1.7747   21.443   1.3874 -3.582863 2.252667 
1 1 1   21    3    7 o   14.329   1.3198   2.0072   0.2458   2.5024   0.6840   1.7294   0.3837   15.592   2.1934   13.065   1.4684 2.526748 2.639565 
1 1 1   21    3    8 o   10.375   1.8992   1.1813   0.2886   1.4903   0.5338   0.8175   0.6284   11.804   2.3445   8.9464   2.9885 2.858043 3.798418 
1 1 1   21    3    9 o   15.599   1.2955   2.5097   0.2802   2.3078   0.6117   2.6804   0.5172   14.972   2.0429   16.226   1.5936 -1.254866 2.590923 
1 1 1   21    3   10 o   16.130   1.2251   2.6649   0.2794   2.5636   0.5505   2.7693   0.5672   15.817   1.7403   16.443   1.7248 -0.6260099 2.450226 
1 1 1   21    3   11 f   20.745   1.0837   4.4048   0.3148   3.5423   0.6006   5.3552   0.6617   18.583   1.6159   22.907   1.4444 -4.323500 2.167369 
1 1 1   21    3   12 o   15.883   1.4703   2.6542   0.3189   2.8027   0.5672   2.4635   0.7285   16.499   1.7189   15.267   2.3859 1.232496 2.940595 
1 1 1   21    3   13 o   7.7770   2.1497   0.4861   0.3405   0.5895   0.5895   0.3448   0.8063   7.8260   2.8729   7.7279   3.1986 0.9809017E-01 4.299333 
1 1 1   21    4  -11 o   16.355   3.2268   3.5479   0.8167   2.4802   1.7906   4.4432   1.5014   13.707   5.0096   19.003   4.0684 -5.296406 6.453530 
1 1 1   21    4  -10 o   25.611   2.2167   7.2514   0.7859   7.0068   1.7461   7.4516   1.4292   24.920   3.5035   26.302   2.7168 -1.381956 4.433444 
1 1 1   21    4   -9 o   8.8584   2.4374   0.6522   0.4392   0.7174   0.8953   0.5895   0.8619   9.0703   3.4904   8.6466   3.4030 0.4237232 4.874801 
1 1 1   21    4   -8 o   16.507   2.1756   3.0605   0.4907   2.2299   0.9676   3.9149   0.9954   13.860   3.4901   19.153   2.5986 -5.292428 4.351292 
1 1 1   21    4   -7 o   14.742   2.2478   2.4153   0.4637   1.8796   0.9620   2.9139   0.8953   12.868   3.5988   16.615   2.6943 -3.746431 4.495634 
1 1 1   21    4   -6 o   24.746   1.7723   6.3029   0.6039   7.1458   1.4403   5.6944   1.0399   26.035   2.7661   23.458   2.2165 2.576899 3.544586 
1 1 1   21    4   -5 o   20.898   1.7869   4.5635   0.5213   4.5544   1.1455   4.5711   0.9565   20.795   2.7544   21.002   2.2772 -0.2066479 3.573815 
1 1 1   21    4   -4 o   36.339   1.5194   13.553   0.7777   12.151   1.4570   15.159   1.6683   34.345   2.1211   38.332   2.1761 -3.987541 3.038789 
1 1 1   21    4   -3 o   13.213   2.3898   1.9366   0.4459   1.9908   0.9732   1.8907   0.8230   13.336   3.5748   13.089   3.1725 0.2469912 4.779537 
1 1 1   21    4   -2 o   35.636   1.2819   13.124   0.6252   14.275   1.1289   11.695   1.4014   37.521   1.5043   33.751   2.0760 3.769730 2.563753 
1 1 1   21    4   -1 o   50.016   1.3521   25.595   0.9550   26.731   1.8907   24.435   1.9296   51.175   1.8473   48.857   1.9748 2.318493 2.704135 
1 1 1   21    4    0 o   29.354   1.2453   8.7576   0.5157   9.3201   1.0899   8.2524   0.9787   30.234   1.8025   28.474   1.7186 1.759520 2.490517 
1 1 1   21    4    1 o   23.762   1.1951   5.8099   0.3947   6.8900   0.7785   4.6990   0.8008   26.073   1.4930   21.452   1.8665 4.621477 2.390126 
1 1 1   21    4    2 o   8.4402   1.9949   0.6429   0.3079   1.0510   0.5394   0.1001   0.7174   9.8672   2.6689   7.0132   2.9657 2.854043 3.989781 
1 1 1   21    4    3 o   24.374   1.5059   6.0389   0.5064   5.5442   0.8786   6.7120   1.1956   23.283   1.8868   25.464   2.3476 -2.180521 3.011890 
1 1 1   21    4    4 o   26.835   1.3364   7.2083   0.4969   5.6610   0.8619   9.3145   1.1734   23.530   1.8316   30.140   1.9465 -6.609848 2.672716 
1 1 1   21    4    5 o   8.8677   2.2778   0.6794   0.3859   1.0232   0.6951   0.2502   0.8675   9.8092   3.1390   7.9262   3.3014 1.883025 4.555501 
1 1 1   21    4    6 o   22.877   1.6588   5.4972   0.5184   4.9881   1.1734   5.9001   0.9287   21.781   2.6935   23.973   1.9369 -2.192493 3.317624 
1 1 1   21    4    7 o   45.181   1.4465   20.745   0.8959   23.423   2.1632   18.852   1.5293   47.463   2.2788   42.900   1.7824 4.562801 2.893082 
1 1 1   21    4    8 o   16.903   1.7719   3.2492   0.3752   4.2430   0.6896   2.0631   0.8230   20.309   1.6976   13.496   3.1108 6.813492 3.543891 
1 1 1   21    4    9 o   17.988   1.2575   3.3310   0.3198   3.2253   0.6395   3.4366   0.6395   17.694   1.8071   18.282   1.7490 -0.5873814 2.514914 
1 1 1   21    4   10 o   25.963   1.2736   7.0575   0.4567   6.0670   0.9787   7.9243   0.8564   24.118   2.0290   27.808   1.5398 -3.689926 2.547176 
1 1 1   21    4   11 o   11.794   1.7294   1.5378   0.2791   1.3124   0.5394   1.7795   0.5783   10.843   2.5310   12.745   2.3576 -1.902122 3.458870 
1 1 1   21    5   -9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5   -8 o   41.453   1.5650   18.179   0.9154   16.410   1.7795   20.053   1.8852   39.326   2.2625   43.580   2.1628 -4.254051 3.129964 
1 1 1   21    5   -7 o   13.601   2.3441   2.1331   0.4595   1.3958   0.8842   2.9306   0.9565   11.059   3.5404   16.143   3.0731 -5.083613 4.688138 
1 1 1   21    5   -6 o   23.525   1.7643   5.8493   0.5830   6.8566   1.2123   4.9159   1.1233   25.537   2.3736   21.513   2.6108 4.024162 3.528510 
1 1 1   21    5   -5 o   17.369   2.1621   3.3363   0.5149   2.6692   0.9898   4.0595   1.0733   15.294   3.3288   19.443   2.7600 -4.149692 4.324180 
1 1 1   21    5   -4 o   21.044   1.6714   4.6859   0.4962   4.4265   1.0065   4.9381   0.9787   20.420   2.4646   21.669   2.2584 -1.248798 3.342834 
1 1 1   21    5   -3 o   11.660   2.2358   1.5163   0.3808   1.1177   0.7007   1.9908   0.8341   10.064   3.1420   13.257   3.1818 -3.193061 4.471649 
1 1 1   21    5   -2 o   29.701   1.3184   9.0924   0.5481   11.038   1.1455   7.3070   1.0510   32.805   1.7460   26.597   1.9758 6.207848 2.636764 
1 1 1   21    5   -1 o   9.1722   2.7633   0.2613   0.6267   0.5172   1.0844  -0.0890   1.4848   9.1462   3.7365   9.1982   4.0721 -0.5207539E-01 5.526601 
1 1 1   21    5    0 o   22.295   1.5916   5.0432   0.4837   7.4906   1.1511   3.2698   0.8341   26.890   2.1404   17.701   2.3562 9.188601 3.183226 
1 1 1   21    5    1 o   21.928   1.6348   4.9769   0.4939   5.3051   1.1567   4.7323   0.8619   22.446   2.5766   21.410   2.0129 1.035299 3.269649 
1 1 1   21    5    2 o   33.010   1.3105   11.252   0.6045   11.717   1.1289   10.716   1.3013   33.835   1.6682   32.184   2.0216 1.650146 2.620997 
1 1 1   21    5    3 o   11.822   2.3899   1.5911   0.4295   1.9686   0.8453   1.2012   0.8731   13.162   3.2306   10.482   3.5226 2.680473 4.779716 
1 1 1   21    5    4 o   18.182   2.1310   3.7398   0.5118   2.8917   1.1011   4.4765   0.9565   15.762   3.5744   20.602   2.3213 -4.840878 4.262025 
1 1 1   21    5    5 o   11.935   2.7575   1.6368   0.5382   1.7795   0.9787   1.4625   1.1956   12.374   3.6840   11.497   4.1041 0.8772821 5.514959 
1 1 1   21    5    6 o   28.978   1.2394   8.6118   0.5042   8.3303   0.9342   8.9420   1.0955   28.515   1.6381   29.442   1.8605 -0.9265537 2.478880 
1 1 1   21    5    7 o   42.320   1.5921   18.602   0.9411   22.416   2.1410   15.609   1.6794   46.071   2.3236   38.570   2.1771 7.500374 3.184104 
1 1 1   21    5    8 o   11.391   2.1433   1.4484   0.3623   2.2132   0.8175   0.8397   0.6506   13.918   3.0215   8.8643   3.0407 5.053529 4.286580 
1 1 1   21    5    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6   -5 f   23.140   2.5037   6.4192   0.6990   5.3218   1.7795   7.1291   1.1511   20.378   4.4874   25.902   2.2220 -5.524675 5.007391 
1 1 1   21    6   -4 o   11.472   2.9738   1.4254   0.6284   0.8119   1.8963   1.7294   0.9398   10.909   4.7225   12.035   3.6154 -1.126044 5.947511 
1 1 1   21    6   -3 o   17.529   2.2804   3.5713   0.5266   2.9695   1.2067   4.0372   0.9342   15.620   3.8762   19.438   2.4032 -3.817903 4.560723 
1 1 1   21    6   -2 o   9.1800   2.6066   0.6669   0.5158   0.4504   1.2067   0.8286   0.9009   9.0917   3.8456   9.2684   3.5197 -0.1767530 5.213165 
1 1 1   21    6   -1 o   12.821   2.6485   1.9344   0.5234   2.6470   1.1177   1.3068   0.9843   14.869   3.7554   10.772   3.7356 4.096987 5.296911 
1 1 1   21    6    0 o   28.285   1.6182   8.4653   0.6163   8.4359   1.4903   8.4860   1.0510   27.968   2.6644   28.602   1.8373 -0.6340885 3.236461 
1 1 1   21    6    1 o   14.179   2.1448   2.2220   0.4301   3.4033   0.9787   1.2957   0.7674   17.708   2.7635   10.650   3.2809 7.058233 4.289656 
1 1 1   21    6    2 o   19.096   1.9310   3.8571   0.5025   4.6990   1.2512   3.2921   0.8397   20.614   3.0348   17.577   2.3886 3.037045 3.862022 
1 1 1   21    6    3 o   31.026   1.4315   10.101   0.6269   9.2923   1.2401   10.927   1.2679   29.725   2.0859   32.327   1.9611 -2.601389 2.862991 
1 1 1   21    6    4 o   9.6120   2.5226   0.8920   0.4402   1.5237   1.1122   0.4782   0.7285   11.379   3.9685   7.8447   3.1155 3.534505 5.045279 
1 1 1   21    6    5 o   28.377   1.8292   8.7331   0.7202   8.7306   1.3013   8.7362   1.6127   28.625   2.2729   28.129   2.8666 0.4967823 3.658334 
1 1 1   22    0  -15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0  -14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0  -13 o   6.1298   3.8469   0.3448   0.9565   0.3448   0.9565   0.3448   0.9565   6.1298   3.8469   6.1298   3.8469 -0.000000 0.000000 
1 1 1   22    0  -12 o   21.815   2.7474   5.1105   1.1678   5.1105   1.1678   5.1105   1.1678   21.815   2.7474   21.815   2.7474 -0.000000 0.000000 
1 1 1   22    0  -11 o   25.584   2.2163   6.8010   1.1177   6.8010   1.1177   6.8010   1.1177   25.584   2.2163   25.584   2.2163 -0.000000 0.000000 
1 1 1   22    0  -10 o   17.991   2.4172   3.4645   0.8453   3.4645   0.8453   3.4645   0.8453   17.991   2.4172   17.991   2.4172 -0.000000 0.000000 
1 1 1   22    0   -9 o   10.202   4.0013   1.4736   0.7785   1.4736   0.7785   1.4736   0.7785   10.202   4.0013   10.202   4.0013 -0.000000 0.000000 
1 1 1   22    0   -8 o   38.261   1.8257   14.875   1.3902   14.875   1.3902   14.875   1.3902   38.261   1.8257   38.261   1.8257 -0.000000 0.000000 
1 1 1   22    0   -7 o   9.5890   4.0136   1.3402   0.7674   1.3402   0.7674   1.3402   0.7674   9.5890   4.0136   9.5890   4.0136 -0.000000 0.000000 
1 1 1   22    0   -6 o   25.510   1.9406   6.6787   0.9787   6.6787   0.9787   6.6787   0.9787   25.510   1.9406   25.510   1.9406 -0.000000 0.000000 
1 1 1   22    0   -5 o   21.426   1.8564   4.7268   0.7841   4.7268   0.7841   4.7268   0.7841   21.426   1.8564   21.426   1.8564 -0.000000 0.000000 
1 1 1   22    0   -4 o  102.339   3.9112  108.466   7.9799  108.466   7.9799  108.466   7.9799  102.339   3.9112  102.339   3.9112 -0.000000 0.000000 
1 1 1   22    0   -3 o   7.5697   3.9803   0.8675   0.7897   0.8675   0.7897   0.8675   0.7897   7.5697   3.9803   7.5697   3.9803 -0.000000 0.000000 
1 1 1   22    0   -2 o   39.812   1.9799   16.093   1.5682   16.093   1.5682   16.093   1.5682   39.812   1.9799   39.812   1.9799 -0.000000 0.000000 
1 1 1   22    0   -1 o   34.594   1.9746   12.178   1.3569   12.178   1.3569   12.178   1.3569   34.594   1.9746   34.594   1.9746 -0.000000 0.000000 
1 1 1   22    0    0 o   89.236   3.8479   82.468   6.8399   82.468   6.8399   82.468   6.8399   89.236   3.8479   89.236   3.8479 -0.000000 0.000000 
1 1 1   22    0    1 o   50.958   2.2520   26.387   2.2855   26.387   2.2855   26.387   2.2855   50.958   2.2520   50.958   2.2520 -0.000000 0.000000 
1 1 1   22    0    2 o   8.9357   3.9560   1.1789   0.7396   1.1789   0.7396   1.1789   0.7396   8.9357   3.9560   8.9357   3.9560 -0.000000 0.000000 
1 1 1   22    0    3 o   8.9495   3.8961   1.1734   0.7174   1.1734   0.7174   1.1734   0.7174   8.9495   3.8961   8.9495   3.8961 -0.000000 0.000000 
1 1 1   22    0    4 o   12.076   3.3074   1.7739   0.6896   1.7739   0.6896   1.7739   0.6896   12.076   3.3074   12.076   3.3074 -0.000000 0.000000 
1 1 1   22    0    5 o   58.134   1.8407   34.144   2.1354   34.144   2.1354   34.144   2.1354   58.134   1.8407   58.134   1.8407 -0.000000 0.000000 
1 1 1   22    0    6 f   31.378   1.2627   9.9318   0.7897   9.9318   0.7897   9.9318   0.7897   31.378   1.2627   31.378   1.2627 -0.000000 0.000000 
1 1 1   22    0    7 o   22.681   1.2710   5.2161   0.5728   5.2161   0.5728   5.2161   0.5728   22.681   1.2710   22.681   1.2710 -0.000000 0.000000 
1 1 1   22    0    8 o   24.050   1.3382   5.8668   0.6395   5.8668   0.6395   5.8668   0.6395   24.050   1.3382   24.050   1.3382 -0.000000 0.000000 
1 1 1   22    0    9 o   6.3041   2.9455   0.5950   0.4115   0.5950   0.4115   0.5950   0.4115   6.3041   2.9455   6.3041   2.9455 -0.000000 0.000000 
1 1 1   22    0   10 o   79.546   2.6736   64.879   4.2430   64.879   4.2430   64.879   4.2430   79.546   2.6736   79.546   2.6736 -0.000000 0.000000 
1 1 1   22    0   11 o   20.907   1.4504   4.4654   0.6006   4.4654   0.6006   4.4654   0.6006   20.907   1.4504   20.907   1.4504 -0.000000 0.000000 
1 1 1   22    0   12 o   26.993   1.3148   7.3849   0.7062   7.3849   0.7062   7.3849   0.7062   26.993   1.3148   26.993   1.3148 -0.000000 0.000000 
1 1 1   22    0   13 f   9.2644   3.2515   1.1622   0.5450   1.1622   0.5450   1.1622   0.5450   9.2644   3.2515   9.2644   3.2515 -0.000000 0.000000 
1 1 1   22    0   14 f   16.944   2.7150   3.1364   0.8619   3.1364   0.8619   3.1364   0.8619   16.944   2.7150   16.944   2.7150 -0.000000 0.000000 
1 1 1   22    0   15 o   24.198   1.5058   6.0058   0.7229   6.0058   0.7229   6.0058   0.7229   24.198   1.5058   24.198   1.5058 -0.000000 0.000000 
1 1 1   22    1  -13 o   22.292   2.2673   5.6502   0.6779   7.2348   1.3958   4.1540   1.3179   25.813   2.7037   18.772   3.6403 7.040648 4.534526 
1 1 1   22    1  -12 o   11.532   3.2195   1.2615   0.7602   1.3513   1.7962   1.1956   1.3179   12.024   4.8474   11.041   4.2383 0.9832201 6.439048 
1 1 1   22    1  -11 o   14.167   2.3586   2.2940   0.4639   2.5747   0.9898   2.0464   0.8731   14.972   3.3848   13.362   3.2855 1.609381 4.717174 
1 1 1   22    1  -10 f   17.456   2.1584   3.3150   0.5036   3.1586   1.1511   3.4366   0.8953   16.767   3.5423   18.145   2.4671 -1.378065 4.316790 
1 1 1   22    1   -9 o   51.895   1.8429   28.390   1.3190   26.565   2.9417   29.873   2.3912   50.055   2.9385   53.736   2.2249 -3.681408 3.685813 
1 1 1   22    1   -8 o   25.513   1.3318   6.6751   0.4710   8.6917   1.0010   4.8825   0.8897   29.214   1.7132   21.813   2.0395 7.400429 2.663538 
1 1 1   22    1   -7 o   49.541   1.4624   25.152   1.0246   25.119   2.0409   25.185   2.0575   49.513   2.0609   49.570   2.0754 -0.5735016E-01 2.924840 
1 1 1   22    1   -6 o   56.896   1.5969   33.136   1.2780   36.163   2.7749   30.552   2.3690   59.233   2.3424   54.559   2.1710 4.674133 3.193747 
1 1 1   22    1   -5 o   12.278   2.2783   1.6086   0.4037   2.3189   0.9231   1.0566   0.7174   14.537   3.2565   10.020   3.1871 4.516342 4.556551 
1 1 1   22    1   -4 o   37.456   1.3137   14.197   0.6909   12.195   1.2679   16.594   1.5181   34.587   1.8329   40.324   1.8824 -5.737278 2.627346 
1 1 1   22    1   -3 o   16.655   1.8209   2.9668   0.4059   2.1799   0.8119   3.7536   0.8119   14.178   2.9598   19.133   2.1218 -4.954571 3.641767 
1 1 1   22    1   -2 o   30.697   1.2726   9.5940   0.5518   9.2589   1.1177   9.9207   1.0899   30.152   1.8535   31.243   1.7443 -1.091282 2.545226 
1 1 1   22    1   -1 o   65.608   1.7932   44.437   1.6623   46.122   3.4366   42.858   3.2198   66.781   2.5731   64.435   2.4985 2.345612 3.586496 
1 1 1   22    1    0 o   37.893   1.3126   14.600   0.7029   15.320   1.4458   13.919   1.3680   38.799   1.8632   36.987   1.8493 1.812248 2.625144 
1 1 1   22    1    1 o   34.289   1.2902   11.925   0.6238   10.694   1.1845   13.296   1.3179   32.423   1.8266   36.155   1.8226 -3.732075 2.580392 
1 1 1   22    1    2 o   17.709   1.3664   3.2213   0.3306   3.3588   0.5839   3.0418   0.7618   18.202   1.6040   17.216   2.2126 0.9857121 2.732822 
1 1 1   22    1    3 o   43.217   1.3354   18.886   0.8095   16.505   1.4736   21.788   1.7962   40.247   1.8308   46.187   1.9445 -5.939758 2.670701 
1 1 1   22    1    4 o   50.912   1.2151   26.341   0.8737   28.555   1.8017   24.257   1.6961   52.996   1.6999   48.827   1.7368 4.169140 2.430258 
1 1 1   22    1    5 o   51.413   1.4199   27.117   1.0248   28.366   1.9519   25.736   2.1576   52.751   1.8501   50.076   2.1544 2.674572 2.839748 
1 1 1   22    1    6 o   13.302   1.7943   1.7474   0.2982   1.3068   0.4560   2.5803   0.8619   11.119   2.1264   15.485   2.8906 -4.365579 3.588517 
1 1 1   22    1    7 o   24.495   1.0799   6.0773   0.3718   7.1347   0.7785   5.1105   0.7118   26.546   1.4664   22.443   1.5858 4.102457 2.159842 
1 1 1   22    1    8 o   40.945   1.0372   16.991   0.6006   16.866   1.2012   17.117   1.2012   40.792   1.4723   41.097   1.4614 -0.3055878 2.074428 
1 1 1   22    1    9 o   53.258   1.2949   29.065   0.9720   29.946   1.8796   28.122   2.0131   54.156   1.7353   52.359   1.9224 1.797504 2.589759 
1 1 1   22    1   10 o   23.389   1.0826   5.5139   0.3550   6.3005   0.7897   4.8714   0.6451   24.876   1.5872   21.901   1.4727 2.975418 2.165161 
1 1 1   22    1   11 o   22.052   1.2211   4.9801   0.3789   4.3486   0.7062   5.7111   0.8175   20.555   1.7179   23.549   1.7357 -2.993896 2.442106 
1 1 1   22    1   12 o   8.2005   1.7706   0.7046   0.2287   0.9509   0.4838   0.4838   0.4338   9.3217   2.5304   7.0793   2.4774 2.242354 3.541268 
1 1 1   22    1   13 o   25.914   1.1809   6.8469   0.4266   7.9354   0.9787   6.0058   0.7563   27.666   1.7688   24.162   1.5650 3.504578 2.361781 
1 1 1   22    2  -12 o   10.177   3.0535   0.7031   0.7648   0.2447   1.4458   1.2178   1.6238   9.2263   4.0584   11.127   4.5635 -1.901036 6.107008 
1 1 1   22    2  -11 o   17.819   4.1599   3.8982   1.4570   3.8982   1.4570  ?   ?    17.819   4.1599  ?   ?       ?      ? 
1 1 1   22    2  -10 o   25.430   2.0218   6.9472   0.7233   6.9678   1.5348   6.9289   1.3680   25.360   3.0260   25.500   2.6823 -0.1402969 4.043698 
1 1 1   22    2   -9 f   25.760   1.6139   7.0462   0.5792   6.0169   1.1956   8.0133   1.1233   23.782   2.5137   27.739   2.0248 -3.957077 3.227735 
1 1 1   22    2   -8 o   24.238   1.6689   6.1190   0.5689   5.1939   1.0899   7.1291   1.1900   22.287   2.4452   26.189   2.2720 -3.902185 3.337840 
1 1 1   22    2   -7 o   27.941   1.4877   7.8974   0.5777   10.021   1.3457   6.3005   1.0121   31.145   2.1605   24.737   2.0457 6.407957 2.975342 
1 1 1   22    2   -6 o   46.121   1.4561   21.738   0.9436   24.763   2.0687   19.202   1.7350   49.017   2.1102   43.225   2.0070 5.791855 2.912166 
1 1 1   22    2   -5 o   19.259   1.8395   3.9756   0.4471   1.9074   0.8008   6.5897   1.0121   13.169   3.0902   25.348   1.9964 -12.17910 3.678925 
1 1 1   22    2   -4 o   34.869   1.2996   12.401   0.6404   12.696   1.3179   12.123   1.2456   35.259   1.8689   34.478   1.8064 0.7810402 2.599228 
1 1 1   22    2   -3 o   8.5583   2.2712   0.4430   0.4087   1.1289   0.8230  -0.2336   0.8119   10.396   3.4202   6.7210   2.9892 3.674481 4.542315 
1 1 1   22    2   -2 o   8.3650   2.3313   0.4304   0.4140   0.7730   0.8508   0.1057   0.8063   9.3197   3.4473   7.4104   3.1394 1.909248 4.662617 
1 1 1   22    2   -1 o   16.538   1.7190   2.8281   0.4018   2.9306   0.8008   2.7249   0.8063   16.851   2.3760   16.225   2.4848 0.6258907 3.437988 
1 1 1   22    2    0 o   10.488   2.2410   1.1552   0.3688   1.5737   0.7785   0.7785   0.7007   11.989   3.1901   8.9866   3.1484 3.001922 4.482073 
1 1 1   22    2    1 o   19.400   1.6393   3.9033   0.4397   5.0827   0.9231   2.8305   0.8397   22.275   2.0721   16.524   2.5408 5.750927 3.278624 
1 1 1   22    2    2 o   56.579   1.5961   32.861   1.2730   34.900   2.7082   31.052   2.4023   58.180   2.3274   54.977   2.1848 3.202751 3.192216 
1 1 1   22    2    3 o   65.548   1.6973   44.454   1.5699   45.672   3.0585   43.169   3.2253   66.561   2.2975   64.535   2.4989 2.025803 3.394567 
1 1 1   22    2    4 o   41.352   1.2524   17.468   0.7297   18.801   1.4403   16.099   1.4792   42.997   1.6749   39.708   1.8626 3.288624 2.504900 
1 1 1   22    2    5 o   16.372   1.7766   2.7840   0.4106   2.6303   0.7841   2.9528   0.8619   15.911   2.4639   16.834   2.5602 -0.9222260 3.553233 
1 1 1   22    2    6 o   46.001   1.4970   21.751   0.9628   21.093   1.7573   22.550   2.1298   45.344   1.9377   46.657   2.2824 -1.312687 2.994010 
1 1 1   22    2    7 o   12.044   1.8107   1.6856   0.3323   2.7360   0.5895   0.3281   0.7618   16.354   1.8022   7.7337   3.1411 8.619874 3.621378 
1 1 1   22    2    8 o   35.106   1.1035   12.555   0.5477   12.718   1.0899   12.390   1.1011   35.343   1.5420   34.869   1.5789 0.4739227 2.206914 
1 1 1   22    2    9 o   6.5257   1.6993   0.3671   0.2038   0.4894   0.4671   0.2725   0.3615   7.1783   2.5650   5.8732   2.2298 1.305146 3.398682 
1 1 1   22    2   10 o   8.6518   1.7613   0.6704   0.2870   1.4681   0.5450  -0.2169   0.6061   11.615   2.4251   5.6889   2.5549 5.925699 3.522645 
1 1 1   22    2   11 o   16.487   1.3756   2.8945   0.3022   2.4746   0.7062   3.2087   0.5283   15.280   2.3109   17.693   1.4929 -2.412825 2.751229 
1 1 1   22    2   12 o   16.920   1.5826   2.8511   0.3491   2.2077   0.5394   4.0317   0.9898   14.546   1.8542   19.293   2.5652 -4.747518 3.165179 
1 1 1   22    3  -10 o   14.435   2.8561   0.0000   0.0000  ?   ?    2.3578   0.7952  ?   ?    14.435   2.8561      ?      ? 
1 1 1   22    3   -9 o   11.844   2.4186   1.6173   0.4841   0.5839   1.0955   2.4357   0.8675   9.0814   3.7404   14.606   3.0673 -5.524207 4.837224 
1 1 1   22    3   -8 f   19.170   1.9422   3.9527   0.5241   4.3764   1.0510   3.5312   1.0455   20.269   2.5927   18.072   2.8925 2.197212 3.884380 
1 1 1   22    3   -7 o   29.352   1.6813   9.1008   0.6920   9.5815   1.3179   8.5694   1.4570   30.290   2.1755   28.413   2.5639 1.877806 3.362516 
1 1 1   22    3   -6 o   41.378   1.5584   17.954   0.9113   17.484   1.7739   18.451   1.8740   40.849   2.1713   41.907   2.2360 -1.057468 3.116757 
1 1 1   22    3   -5 o   25.943   1.6411   7.0632   0.5989   6.4785   1.2234   7.6240   1.1734   24.815   2.4651   27.072   2.1671 -2.257345 3.282217 
1 1 1   22    3   -4 o   21.661   1.7443   4.8650   0.5297   5.9001   1.1622   3.9983   0.9732   23.770   2.4448   19.552   2.4886 4.217432 3.488548 
1 1 1   22    3   -3 f   18.403   1.7833   3.5321   0.4599   4.2986   0.9787   2.8528   0.8675   20.318   2.4085   16.489   2.6306 3.828924 3.566636 
1 1 1   22    3   -2 o   47.607   1.6292   23.517   1.0969   23.517   2.2021   23.517   2.1854   47.600   2.3131   47.614   2.2950 -0.1362228E-01 3.258453 
1 1 1   22    3   -1 o   8.1663   2.3381   0.3255   0.4288   0.7340   0.8953  -0.0500   0.8230   9.2400   3.5089   7.0925   3.0912 2.147476 4.676269 
1 1 1   22    3    0 o   27.535   1.4931   7.6861   0.5696   10.327   1.3124   5.6610   1.0065   31.657   2.0728   23.413   2.1495 8.244085 2.986142 
1 1 1   22    3    1 o   17.526   1.6784   3.1960   0.4156   3.1197   0.8453   3.2698   0.8175   17.301   2.4429   17.752   2.3024 -0.4517097 3.356887 
1 1 1   22    3    2 o   9.7700   2.4857   0.9257   0.4363   0.8619   0.8063   1.0010   0.9509   9.4223   3.3697   10.118   3.6553 -0.6953983 4.971498 
1 1 1   22    3    3 o   28.223   1.2857   8.0960   0.5022   7.6852   0.8842   8.6361   1.1622   27.470   1.6094   28.975   2.0055 -1.505291 2.571432 
1 1 1   22    3    4 o   44.334   1.5477   20.350   0.9702   20.548   1.9686   20.158   1.9130   44.531   2.2103   44.137   2.1671 0.3939476 3.095434 
1 1 1   22    3    5 o   16.440   2.7642   3.2204   0.6469   2.2744   1.5571   3.8926   1.1066   13.827   4.7043   19.053   2.9041 -5.225970 5.528471 
1 1 1   22    3    6 o   11.056   2.2761   1.3354   0.3881   2.0464   0.8786   0.7730   0.6951   13.340   3.3058   8.7714   3.1295 4.568666 4.552126 
1 1 1   22    3    7 o   21.432   1.3238   4.8305   0.3895   5.6833   0.7396   3.8815   0.8230   23.570   1.5690   19.295   2.1327 4.274422 2.647647 
1 1 1   22    3    8 o   17.956   1.9153   3.4749   0.4595   4.9270   1.0232   2.2911   0.8341   21.617   2.3667   14.295   3.0120 7.322139 3.830589 
1 1 1   22    3    9 o   37.236   1.3601   14.540   0.7090   15.687   1.3569   13.285   1.4848   38.920   1.7431   35.552   2.0882 3.368763 2.720105 
1 1 1   22    3   10 f   25.329   1.5586   6.6132   0.5241   5.8334   0.8453   7.8854   1.3791   23.677   1.7850   26.982   2.5556 -3.304655 3.117272 
1 1 1   22    4   -7 o   21.701   2.9304   5.4764   0.7454   6.8844   2.3078   4.8046   1.1011   22.372   5.2436   21.031   2.6177 1.341171 5.860711 
1 1 1   22    4   -6 o   7.5118   2.3528  -0.0417   0.4845  -0.1668   1.1455   0.0500   0.8397   7.8342   3.5155   7.1895   3.1278 0.6447191 4.705535 
1 1 1   22    4   -5 o   8.4467   2.4686   0.2690   0.5126   0.8842   0.9509  -0.4504   1.1122   9.5399   3.6181   7.3535   3.3593 2.186395 4.937201 
1 1 1   22    4   -4 o   35.438   1.5288   13.023   0.7601   14.998   1.6850   11.400   1.3847   37.817   2.2278   33.060   2.0942 4.757191 3.057564 
1 1 1   22    4   -3 o   19.345   1.8162   3.9746   0.4931   3.3199   0.9565   4.6712   1.0176   17.634   2.7120   21.055   2.4166 -3.420977 3.632483 
1 1 1   22    4   -2 o   25.499   1.5301   6.7707   0.5509   7.1013   1.1511   6.4674   1.0566   26.074   2.2074   24.925   2.1195 1.149582 3.060223 
1 1 1   22    4   -1 o   13.368   3.1686   2.0339   0.6715   2.9918   1.7350   1.4292   1.0955   15.380   4.9630   11.357   3.9407 4.023264 6.337258 
1 1 1   22    4    0 o   40.826   1.5343   17.396   0.8852   16.399   1.7350   18.434   1.8073   39.616   2.1898   42.035   2.1497 -2.419231 3.068628 
1 1 1   22    4    1 o   16.278   2.1520   2.8779   0.4646   3.1975   1.1400   2.6581   0.7841   16.697   3.5234   15.860   2.4719 0.8372784 4.304025 
1 1 1   22    4    2 o   22.183   1.5801   5.1688   0.4917   4.6656   1.0121   5.6443   0.9565   21.051   2.4038   23.314   2.0513 -2.262411 3.160112 
1 1 1   22    4    3 o   25.002   1.4476   6.4939   0.5115   6.6286   1.0121   6.3561   1.0343   25.285   2.0014   24.719   2.0922 0.5658436 2.895283 
1 1 1   22    4    4 o   25.013   1.6326   6.5122   0.5693   5.8334   1.0121   7.3849   1.3013   23.626   2.1419   26.400   2.4645 -2.773258 3.265193 
1 1 1   22    4    5 o   11.622   3.0906   1.4116   0.6540   0.8175   1.0621   2.3634   1.7016   9.5791   3.7752   13.665   4.8944 -4.086423 6.181167 
1 1 1   22    4    6 o   16.462   2.3108   3.1168   0.5268   3.7647   1.0677   2.4857   1.0399   18.503   2.8852   14.421   3.6104 4.082375 4.621590 
1 1 1   22    4    7 o   17.461   1.7861   3.2933   0.4224   4.3709   0.9398   2.4134   0.7674   20.231   2.3227   14.691   2.7139 5.539927 3.572139 
1 1 1   22    5    0 o   12.188   2.5821   1.7933   0.4932   1.3068   1.2568   2.1076   0.8119   10.874   4.1492   13.502   3.0745 -2.627211 5.164136 
1 1 1   23    0  -12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0  -11 o   8.8369   5.2701   1.2067   1.6071   1.2067   1.6071   1.2067   1.6071   8.8369   5.2701   8.8369   5.2701 -0.000000 0.000000 
1 1 1   23    0  -10 o   14.220   6.9035   3.5924   2.2800   3.5924   2.2800   3.5924   2.2800   14.220   6.9035   14.220   6.9035 -0.000000 0.000000 
1 1 1   23    0   -9 o   16.317   3.6328   3.1530   1.0343   3.1530   1.0343   3.1530   1.0343   16.317   3.6328   16.317   3.6328 -0.000000 0.000000 
1 1 1   23    0   -8 o   19.909   2.2416   4.1818   0.8731   4.1818   0.8731   4.1818   0.8731   19.909   2.2416   19.909   2.2416 -0.000000 0.000000 
1 1 1   23    0   -7 o   21.948   2.0740   5.0159   0.8953   5.0159   0.8953   5.0159   0.8953   21.948   2.0740   21.948   2.0740 -0.000000 0.000000 
1 1 1   23    0   -6 o   4.6507   3.2123  -0.5338   0.9454  -0.5338   0.9454  -0.5338   0.9454   4.6507   3.2123   4.6507   3.2123 -0.000000 0.000000 
1 1 1   23    0   -5 o   45.340   1.9270   20.903   1.7406   20.903   1.7406   20.903   1.7406   45.340   1.9270   45.340   1.9270 -0.000000 0.000000 
1 1 1   23    0   -4 o   11.922   3.9078   1.8629   0.8230   1.8629   0.8230   1.8629   0.8230   11.922   3.9078   11.922   3.9078 -0.000000 0.000000 
1 1 1   23    0   -3 f   48.031   2.0106   23.456   1.9241   23.456   1.9241   23.456   1.9241   48.031   2.0106   48.031   2.0106 -0.000000 0.000000 
1 1 1   23    0   -2 o   99.772   3.7796  103.961   7.5184  103.961   7.5184  103.961   7.5184   99.772   3.7796   99.772   3.7796 -0.000000 0.000000 
1 1 1   23    0   -1 o   21.874   2.1213   4.9770   0.9120   4.9770   0.9120   4.9770   0.9120   21.874   2.1213   21.874   2.1213 -0.000000 0.000000 
1 1 1   23    0    0 o   23.360   1.9546   5.6277   0.9009   5.6277   0.9009   5.6277   0.9009   23.360   1.9546   23.360   1.9546 -0.000000 0.000000 
1 1 1   23    0    1 o   5.8270   3.4155   0.4393   0.6562   0.4393   0.6562   0.4393   0.6562   5.8270   3.4155   5.8270   3.4155 -0.000000 0.000000 
1 1 1   23    0    2 o   18.206   4.6909   4.0595   1.4736   4.0595   1.4736   4.0595   1.4736   18.206   4.6909   18.206   4.6909 -0.000000 0.000000 
1 1 1   23    0    3 o   49.396   1.9827   24.791   1.9519   24.791   1.9519   24.791   1.9519   49.396   1.9827   49.396   1.9827 -0.000000 0.000000 
1 1 1   23    0    4 o   17.514   1.6298   3.1697   0.5617   3.1697   0.5617   3.1697   0.5617   17.514   1.6298   17.514   1.6298 -0.000000 0.000000 
1 1 1   23    0    5 o   26.707   1.8396   7.3070   0.9732   7.3070   0.9732   7.3070   0.9732   26.707   1.8396   26.707   1.8396 -0.000000 0.000000 
1 1 1   23    0    6 o   21.369   1.3114   4.6434   0.5561   4.6434   0.5561   4.6434   0.5561   21.369   1.3114   21.369   1.3114 -0.000000 0.000000 
1 1 1   23    0    7 o   7.2893   3.0989   0.7730   0.4560   0.7730   0.4560   0.7730   0.4560   7.2893   3.0989   7.2893   3.0989 -0.000000 0.000000 
1 1 1   23    0    8 o   27.572   1.4608   7.7241   0.8008   7.7241   0.8008   7.7241   0.8008   27.572   1.4608   27.572   1.4608 -0.000000 0.000000 
1 1 1   23    0    9 o   23.946   1.4984   5.8612   0.7118   5.8612   0.7118   5.8612   0.7118   23.946   1.4984   23.946   1.4984 -0.000000 0.000000 
1 1 1   23    0   10 o   5.7868   3.8874  -0.2336   1.2290  -0.2336   1.2290  -0.2336   1.2290   5.7868   3.8874   5.7868   3.8874 -0.000000 0.000000 
1 1 1   23    0   11 o   7.5912   3.2286   0.8508   0.4949   0.8508   0.4949   0.8508   0.4949   7.5912   3.2286   7.5912   3.2286 -0.000000 0.000000 
1 1 1   23    0   12 o   6.6671   3.7788   0.6840   0.7674   0.6840   0.7674   0.6840   0.7674   6.6671   3.7788   6.6671   3.7788 -0.000000 0.000000 
1 1 1   23    1  -10 o   11.127   3.2058   1.1092   0.8212   1.8407   1.6071   0.3448   1.6794   12.357   4.6986   9.8963   4.3624 2.460731 6.411532 
1 1 1   23    1   -9 o   9.9736   3.0609   0.4539   0.7529   0.5839   1.9574   0.3726   1.2234   10.900   4.7588   9.0468   3.8512 1.853577 6.121890 
1 1 1   23    1   -8 o   13.658   2.7613   2.1497   0.5407   2.5080   1.3402   1.9074   0.9064   14.422   4.3144   12.893   3.4473 1.528467 5.522503 
1 1 1   23    1   -7 o   33.677   1.5388   11.776   0.7252   13.341   1.6293   10.521   1.3068   35.591   2.2890   31.762   2.0572 3.829395 3.077582 
1 1 1   23    1   -6 o   9.4772   2.6544   0.6019   0.5438   1.2735   1.1678   0.0167   1.0176   11.066   4.0455   7.8886   3.4377 3.177228 5.308832 
1 1 1   23    1   -5 o   30.485   1.2710   9.5018   0.5471   10.366   1.1344   8.6973   1.0566   31.827   1.7822   29.142   1.8128 2.684988 2.542099 
1 1 1   23    1   -4 o   48.307   1.4530   24.034   0.9926   24.023   2.0019   24.045   1.9686   48.283   2.0731   48.331   2.0366 -0.4732895E-01 2.906096 
1 1 1   23    1   -3 o   49.298   1.4217   24.989   0.9907   25.558   2.0297   24.446   1.9352   49.829   2.0367   48.768   1.9841 1.060730 2.843390 
1 1 1   23    1   -2 o   49.855   1.4984   25.624   1.0560   26.370   2.1632   24.913   2.0631   50.549   2.1397   49.162   2.0983 1.387009 2.996864 
1 1 1   23    1   -1 o   29.471   1.3449   8.8823   0.5572   10.460   1.1789   7.4683   1.0566   31.969   1.8438   26.974   1.9585 4.995684 2.689897 
1 1 1   23    1    0 o   31.296   1.2988   9.9231   0.5685   7.9521   1.0343   12.329   1.2623   27.872   1.8555   34.721   1.8178 -6.848412 2.597576 
1 1 1   23    1    1 o   17.806   1.5683   3.2785   0.3948   3.3254   0.7841   3.2309   0.7952   17.943   2.1850   17.669   2.2503 0.2739735 3.136595 
1 1 1   23    1    2 o   8.6522   2.2605   0.6723   0.3654   0.6951   0.7507   0.6506   0.7118   8.7732   3.2396   8.5312   3.1536 0.2420025 4.521079 
1 1 1   23    1    3 o   15.858   1.7045   2.6161   0.3819   2.7137   0.7897   2.5247   0.7396   16.135   2.4470   15.582   2.3733 0.5534182 3.408899 
1 1 1   23    1    4 o   27.232   1.3106   7.5877   0.5023   6.5007   0.9620   8.7751   1.0510   25.173   1.9109   29.290   1.7941 -4.117765 2.621133 
1 1 1   23    1    5 f   39.262   1.2209   15.642   0.6713   14.392   1.2178   17.178   1.4959   37.577   1.6205   40.948   1.8266 -3.371914 2.441771 
1 1 1   23    1    6 o   20.030   1.4513   4.1339   0.4088   3.6535   0.7563   4.6990   0.8897   18.785   2.0130   21.275   2.0911 -2.490089 2.902534 
1 1 1   23    1    7 o   25.537   1.4503   6.7349   0.5191   5.6165   0.9454   8.0967   1.1511   23.216   2.0360   27.858   2.0660 -4.641838 2.900648 
1 1 1   23    1    8 o   23.491   1.5469   5.7112   0.4923   5.4719   0.8341   6.0558   1.2012   23.051   1.8093   23.931   2.5096 -0.8805161 3.093832 
1 1 1   23    1    9 o   7.7741   2.0896   0.5049   0.2928   0.3503   0.4616   0.7730   0.8008   6.5889   2.5143   8.9593   3.3383 -2.370412 4.179249 
1 1 1   23    1   10 o   6.8422   1.8350   0.3295   0.2623   0.6339   0.4727  -0.0500   0.5895   7.7624   2.5919   5.9219   2.5981 1.840538 3.669945 
1 1 1   23    2   -8 f   10.326   2.7806   0.9054   0.6120   2.0075   1.2790  -0.1057   1.1734   12.668   4.2636   7.9827   3.5706 4.685693 5.561289 
1 1 1   23    2   -7 o   18.397   2.4512   4.0173   0.5730   3.3810   1.4292   4.4432   0.9565   16.367   4.3072   20.426   2.3413 -4.059092 4.902374 
1 1 1   23    2   -6 o   11.466   2.5949   1.4872   0.4850   2.0075   1.0288   1.0232   0.9176   13.017   3.7481   9.9146   3.5897 3.101973 5.189824 
1 1 1   23    2   -5 o   38.781   1.5001   15.635   0.8212   16.599   1.7239   14.759   1.5682   39.891   2.1607   37.671   2.0814 2.220558 3.000179 
1 1 1   23    2   -4 o   19.957   1.9474   4.2803   0.5315   4.1262   1.2234   4.3987   0.9398   19.437   3.1470   20.477   2.2947 -1.040150 3.894813 
1 1 1   23    2   -3 o   16.192   2.3815   2.9969   0.5224   2.9695   1.1511   3.0196   0.9565   15.934   3.6830   16.450   3.0201 -0.5154495 4.762964 
1 1 1   23    2   -2 o   30.824   1.5028   9.9338   0.6539   10.037   1.3569   9.8373   1.2623   30.935   2.1931   30.712   2.0551 0.2226887 3.005509 
1 1 1   23    2   -1 o   37.094   1.5034   14.358   0.7867   12.901   1.5070   15.949   1.6460   35.115   2.1458   39.074   2.1063 -3.959099 3.006847 
1 1 1   23    2    0 o   22.446   1.7212   5.3510   0.5367   4.0317   1.0232   6.8066   1.1289   19.419   2.6346   25.474   2.2157 -6.055027 3.442448 
1 1 1   23    2    1 o   28.671   1.3860   8.5312   0.5603   8.6917   1.1789   8.3859   1.0677   28.883   2.0408   28.459   1.8758 0.4238491 2.771956 
1 1 1   23    2    2 o   18.970   1.8300   3.8666   0.4852   4.4877   0.9676   3.2420   0.9732   20.615   2.3468   17.325   2.8086 3.290470 3.660056 
1 1 1   23    2    3 o   13.013   2.2207   1.9244   0.4045   1.8907   0.8175   1.9574   0.8008   12.879   3.1869   13.147   3.0935 -0.2685061 4.441442 
1 1 1   23    2    4 o   26.534   1.5334   7.3320   0.5742   6.7287   1.0955   7.9966   1.2067   25.396   2.1568   27.673   2.1803 -2.276917 3.066879 
1 1 1   23    2    5 o   20.545   1.6450   4.4685   0.4682   3.3644   0.9120   5.6332   0.9620   17.811   2.5602   23.280   2.0662 -5.468857 3.289977 
1 1 1   23    2    6 o   31.188   1.4375   10.141   0.6335   9.5370   1.2345   10.777   1.3013   30.230   2.0419   32.147   2.0239 -1.917105 2.875006 
1 1 1   23    2    7 o   21.701   1.7446   5.0934   0.5246   4.5155   1.1233   5.5998   0.9843   20.352   2.7597   23.050   2.1351 -2.698261 3.489209 
1 1 1   23    2    8 o   27.036   1.4582   7.7125   0.5560   8.2135   1.1011   7.2014   1.1233   27.986   1.9672   26.085   2.1531 1.900549 2.916461 
1 1 1   23    3   -4 o   13.269   2.5984   2.1319   0.5046   2.2244   1.0176   2.0409   1.0010   13.559   3.6652   12.979   3.6842 0.5793571 5.196859 
1 1 1   23    3   -3 o   17.518   2.2897   3.6224   0.5237   2.7693   1.2012   4.2819   0.9287   14.991   3.9505   20.046   2.3163 -5.055741 4.579457 
1 1 1   23    3   -2 o   19.039   2.2363   4.2878   0.5488   2.6970   1.1622   5.7111   1.0399   14.866   3.8713   23.211   2.2401 -8.344307 4.472678 
1 1 1   23    3   -1 o   9.5520   2.5732   0.8533   0.4782   1.3346   1.1011   0.4838   0.8453   10.898   3.9336   8.2063   3.3183 2.691390 5.146349 
1 1 1   23    3    0 o   38.061   1.5414   15.259   0.8280   14.164   1.5793   16.466   1.7406   36.651   2.1545   39.470   2.2049 -2.818459 3.082779 
1 1 1   23    3    1 o   11.140   2.5156   1.3588   0.4668   2.2522   1.0510   0.6451   0.8397   13.665   3.7386   8.6155   3.3668 5.049760 5.031159 
1 1 1   23    3    2 o   14.862   2.4932   2.6204   0.5184   2.2466   1.0176   3.0085   1.0566   13.679   3.6506   16.045   3.3966 -2.365854 4.986362 
1 1 1   23    3    3 o   41.610   1.7261   18.487   0.9980   19.435   2.2633   17.739   1.7851   42.274   2.6769   40.947   2.1797 1.327572 3.452126 
1 1 1   23    3    4 o   6.9917   1.9989  -0.0586   0.3533   0.8953   0.7507  -0.9064   0.6673   9.1673   3.2541   4.8162   2.3224 4.351100 3.997868 
1 1 1   24    0   -8 o   24.332   3.1344   6.5508   1.4848   6.5508   1.4848   6.5508   1.4848   24.332   3.1344   24.332   3.1344 -0.000000 0.000000 
1 1 1   24    0   -7 o   5.9434   4.0130  -0.2669   1.3402  -0.2669   1.3402  -0.2669   1.3402   5.9434   4.0130   5.9434   4.0130 -0.000000 0.000000 
1 1 1   24    0   -6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   24    0   -5 o   8.6002   4.7514   1.1900   1.1734   1.1900   1.1734   1.1900   1.1734   8.6002   4.7514   8.6002   4.7514 -0.000000 0.000000 
1 1 1   24    0   -4 o   24.868   2.3185   6.5007   1.1344   6.5007   1.1344   6.5007   1.1344   24.868   2.3185   24.868   2.3185 -0.000000 0.000000 
1 1 1   24    0   -3 o   22.050   2.1034   5.0994   0.9120   5.0994   0.9120   5.0994   0.9120   22.050   2.1034   22.050   2.1034 -0.000000 0.000000 
1 1 1   24    0   -2 o   21.226   2.1076   4.7323   0.8786   4.7323   0.8786   4.7323   0.8786   21.226   2.1076   21.226   2.1076 -0.000000 0.000000 
1 1 1   24    0   -1 o   42.808   1.8850   18.735   1.6071   18.735   1.6071   18.735   1.6071   42.808   1.8850   42.808   1.8850 -0.000000 0.000000 
1 1 1   24    0    0 o   11.801   3.8461   1.8462   0.8008   1.8462   0.8008   1.8462   0.8008   11.801   3.8461   11.801   3.8461 -0.000000 0.000000 
1 1 1   24    0    1 o   26.398   1.8186   7.1736   0.9509   7.1736   0.9509   7.1736   0.9509   26.398   1.8186   26.398   1.8186 -0.000000 0.000000 
1 1 1   24    0    2 o   7.2915   4.5893   0.5338   1.3735   0.5338   1.3735   0.5338   1.3735   7.2915   4.5893   7.2915   4.5893 -0.000000 0.000000 
1 1 1   24    0    3 o   5.4069   3.5504   0.0222   0.9287   0.0222   0.9287   0.0222   0.9287   5.4069   3.5504   5.4069   3.5504 -0.000000 0.000000 
1 1 1   24    0    4 o   52.879   2.1850   28.750   2.3022   28.750   2.3022   28.750   2.3022   52.879   2.1850   52.879   2.1850 -0.000000 0.000000 
1 1 1   24    0    5 o   33.533   1.7598   11.494   1.1734   11.494   1.1734   11.494   1.1734   33.533   1.7598   33.533   1.7598 -0.000000 0.000000 
1 1 1   24    0    6 o   37.279   2.1937   14.364   1.6238   14.364   1.6238   14.364   1.6238   37.279   2.1937   37.279   2.1937 -0.000000 0.000000 
1 1 1   24    0    7 o   12.493   3.8735   2.0520   0.8453   2.0520   0.8453   2.0520   0.8453   12.493   3.8735   12.493   3.8735 -0.000000 0.000000 
1 1 1   24    0    8 o   12.918   4.0366   2.2188   0.9120   2.2188   0.9120   2.2188   0.9120   12.918   4.0366   12.918   4.0366 -0.000000 0.000000 
1 1 1   24    1   -5 o   10.767   3.0048   1.1816   0.6796   0.9454   1.4292   1.3958   1.2957   10.382   4.2734   11.152   4.2252 -0.7700634 6.009541 
1 1 1   24    1   -4 o   14.005   2.7475   2.3995   0.5641   2.6303   1.1567   2.1799   1.1011   14.661   3.8825   13.349   3.8885 1.312029 5.494954 
1 1 1   24    1   -3 o   12.665   2.9108   1.9567   0.5952   1.8796   1.1400   2.0409   1.2456   12.454   4.0234   12.876   4.2076 -0.4221582 5.821675 
1 1 1   24    1   -2 o   44.789   1.8532   21.505   1.1499   22.405   2.6248   20.803   2.0464   45.263   2.8994   44.315   2.3090 0.9485359 3.706487 
1 1 1   24    1   -1 o   11.185   2.3680   1.4159   0.4335   0.7730   0.9231   1.9852   0.8175   9.1976   3.5432   13.172   3.1424 -3.974802 4.735937 
1 1 1   24    1    0 o   33.661   1.4651   11.847   0.6962   12.929   1.4236   10.810   1.3624   35.201   2.0221   32.121   2.1207 3.079922 2.930254 
1 1 1   24    1    1 o   26.019   1.5622   7.0778   0.5712   7.9966   1.2512   6.3061   1.0510   27.524   2.2729   24.514   2.1437 3.010546 3.124400 
1 1 1   24    1    2 o   8.6191   2.6725   0.1102   0.6073  -0.1279   1.0621   0.4282   1.4180   7.6705   3.4150   9.5677   4.1118 -1.897213 5.344981 
1 1 1   24    1    3 o   11.076   2.7506   1.3803   0.5170   1.2012   0.8731   1.6405   1.2679   10.340   3.5226   11.813   4.2254 -1.472973 5.501148 
1 1 1   24    1    4 o   30.078   1.6671   9.6540   0.7089   9.6760   1.4014   9.6315   1.4347   30.139   2.3248   30.017   2.3898 0.1214294 3.334099 
1 1 1   24    1    5 o   16.651   2.1942   3.1480   0.5014   4.1095   1.0677   2.2967   0.9454   19.375   2.7554   13.927   3.4154 5.447976 4.388313 
#END OF REFLECTIONS
